Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_acetone.com Output=isavuconazole_2113413_M062X_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62015.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= 62017. 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 31-Mar-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=acetone) ---------------------------------------------------------------------- 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=19,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.00984 SCF Done: E(RM062X) = -1754.22288494 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97168 -25.28355 -25.27356 -19.67148 -14.86766 Alpha occ. eigenvalues -- -14.80817 -14.77709 -14.77404 -14.76578 -10.65973 Alpha occ. eigenvalues -- -10.65960 -10.64894 -10.63842 -10.62946 -10.61933 Alpha occ. eigenvalues -- -10.61092 -10.61055 -10.60483 -10.60135 -10.60053 Alpha occ. eigenvalues -- -10.60039 -10.59109 -10.58981 -10.58553 -10.57892 Alpha occ. eigenvalues -- -10.57813 -10.57675 -10.57111 -10.56705 -10.54878 Alpha occ. eigenvalues -- -8.31704 -6.23671 -6.23442 -6.23257 -1.37915 Alpha occ. eigenvalues -- -1.37407 -1.21862 -1.18984 -1.09375 -1.02983 Alpha occ. eigenvalues -- -1.02526 -1.01304 -0.98559 -0.96456 -0.95099 Alpha occ. eigenvalues -- -0.90763 -0.90530 -0.86423 -0.86167 -0.85380 Alpha occ. eigenvalues -- -0.84524 -0.81322 -0.74906 -0.73328 -0.72741 Alpha occ. eigenvalues -- -0.71573 -0.70827 -0.70605 -0.69498 -0.66271 Alpha occ. eigenvalues -- -0.64968 -0.64059 -0.63912 -0.63493 -0.61701 Alpha occ. eigenvalues -- -0.61351 -0.59750 -0.59426 -0.57686 -0.56816 Alpha occ. eigenvalues -- -0.56756 -0.56360 -0.54910 -0.53877 -0.53562 Alpha occ. eigenvalues -- -0.53125 -0.52220 -0.51324 -0.50900 -0.50738 Alpha occ. eigenvalues -- -0.50369 -0.49136 -0.49069 -0.47850 -0.47762 Alpha occ. eigenvalues -- -0.47120 -0.46355 -0.45332 -0.44660 -0.44483 Alpha occ. eigenvalues -- -0.44057 -0.43119 -0.42207 -0.42094 -0.40279 Alpha occ. eigenvalues -- -0.40094 -0.39094 -0.36837 -0.36473 -0.35739 Alpha occ. eigenvalues -- -0.35563 -0.34566 -0.33972 -0.33264 -0.32595 Alpha occ. eigenvalues -- -0.30877 -0.28597 -0.26949 Alpha virt. eigenvalues -- -0.06464 -0.03366 0.00190 0.01930 0.03670 Alpha virt. eigenvalues -- 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-0.040661 0.501986 4.974870 31 C 0.001061 0.005000 -0.037867 0.242122 -0.037999 0.004567 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 -0.006006 0.002642 0.000122 -0.000001 0.000003 -0.000200 38 H -0.034316 0.373086 -0.029658 0.003293 0.000549 0.004403 39 H 0.002498 -0.025338 0.379176 -0.039920 0.003641 0.000583 40 H 0.002700 0.000534 0.003708 -0.040760 0.379727 -0.025693 41 H -0.039426 0.004314 0.000492 0.003415 -0.032584 0.378067 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 0.001779 -0.000001 0.003529 2 F -0.000000 -0.000000 -0.000000 -0.001157 0.000371 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000009 0.000454 4 O 0.000000 0.000006 0.000000 0.005354 0.000000 0.001414 5 H -0.000000 -0.000041 -0.000012 0.000323 -0.000000 -0.000104 6 N 0.000000 -0.039528 -0.027832 0.000000 0.000000 0.000000 7 N 0.000000 -0.046472 0.002604 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004851 -0.041444 0.000008 -0.000000 0.000110 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000626 10 N 0.899456 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405970 0.005420 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005845 0.395069 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000109 0.001185 0.000208 0.000000 -0.004290 14 C -0.000000 0.000000 -0.000042 -0.003276 -0.000008 -0.024539 15 C 0.000000 0.000000 0.000089 -0.037961 0.000151 -0.021387 16 C 0.000000 0.000000 -0.000001 0.369183 0.002914 0.002298 17 C 0.000000 -0.000000 -0.000000 -0.021006 -0.041213 0.000096 18 C -0.000000 -0.000000 0.000000 0.005028 0.365299 0.000050 19 C -0.000000 0.000000 -0.000001 0.000687 -0.022788 0.000177 20 C 0.000000 0.000000 -0.000013 0.003253 0.003244 -0.007295 21 C -0.000000 0.000000 0.000004 -0.000676 0.000126 0.386677 22 C 0.000000 0.000000 0.000000 0.000879 -0.000007 -0.018412 23 C -0.000000 -0.000000 -0.000000 -0.000097 0.000000 0.000014 24 C -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000440 25 C 0.001061 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037867 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242122 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.037999 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004567 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.672876 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.491979 -0.000089 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000089 0.461016 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.503120 -0.000086 -0.000113 35 H -0.000000 -0.000000 0.000000 -0.000086 0.514001 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000113 -0.000003 0.472041 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000193 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004650 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004796 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 0.001180 -0.000010 0.000000 0.001342 43 H -0.000000 -0.000001 -0.000006 -0.000008 -0.000000 0.000566 37 38 39 40 41 42 1 S -0.027442 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 0.007378 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002743 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000243 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003543 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035407 9 N 0.004114 0.000021 0.000001 -0.000003 0.015056 -0.000004 10 N 0.000000 -0.000000 0.000551 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 -0.001836 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.386193 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027342 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001425 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 -0.000198 21 C -0.000065 0.000000 0.000000 -0.000000 -0.000033 0.000947 22 C 0.002020 -0.000002 -0.000000 0.000000 -0.000287 0.000273 23 C 0.361566 0.004740 0.000005 0.000001 0.000607 -0.000000 24 C -0.004171 -0.010551 -0.000164 -0.000161 -0.010843 0.000000 25 C -0.006006 -0.034316 0.002498 0.002700 -0.039426 0.000000 26 C 0.002642 0.373086 -0.025338 0.000534 0.004314 -0.000000 27 C 0.000122 -0.029658 0.379176 0.003708 0.000492 -0.000000 28 C -0.000001 0.003293 -0.039920 -0.040760 0.003415 0.000000 29 C 0.000003 0.000549 0.003641 0.379727 -0.032584 -0.000000 30 C -0.000200 0.004403 0.000583 -0.025693 0.378067 -0.000000 31 C 0.000000 -0.000193 -0.004650 -0.004796 -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 0.001180 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 0.001342 37 H 0.462880 0.001649 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001649 0.534840 -0.003954 0.000015 -0.000127 0.000000 39 H -0.000000 -0.003954 0.515414 -0.000127 0.000014 0.000000 40 H 0.000000 0.000015 -0.000127 0.517329 -0.003917 -0.000000 41 H -0.000008 -0.000127 0.000014 -0.003917 0.520255 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.493830 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018003 43 1 S 0.000049 2 F -0.000000 3 F 0.000299 4 O 0.000043 5 H 0.000123 6 N -0.000144 7 N 0.000216 8 N -0.042257 9 N -0.000003 10 N 0.000000 11 C 0.000162 12 C 0.000978 13 C 0.388673 14 C -0.041319 15 C 0.005605 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003717 22 C -0.000056 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 -0.000006 34 H -0.000008 35 H -0.000000 36 H 0.000566 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018003 43 H 0.507294 Mulliken charges: 1 1 S 0.340377 2 F -0.298342 3 F -0.290569 4 O -0.591188 5 H 0.381194 6 N -0.522870 7 N -0.338002 8 N -0.285352 9 N -0.505215 10 N -0.517945 11 C 0.219733 12 C 0.286516 13 C -0.094620 14 C 0.295264 15 C -0.131551 16 C -0.136297 17 C 0.321531 18 C -0.173271 19 C -0.121826 20 C 0.337077 21 C -0.157812 22 C 0.088452 23 C -0.391326 24 C 0.249228 25 C 0.065099 26 C -0.155239 27 C -0.113653 28 C 0.041468 29 C -0.108306 30 C -0.147593 31 C 0.260599 32 H 0.177585 33 H 0.201044 34 H 0.174526 35 H 0.178010 36 H 0.207513 37 H 0.202897 38 H 0.156188 39 H 0.172271 40 H 0.170908 41 H 0.165010 42 H 0.186955 43 H 0.201529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340377 2 F -0.298342 3 F -0.290569 4 O -0.209994 6 N -0.522870 7 N -0.338002 8 N -0.285352 9 N -0.505215 10 N -0.517945 11 C 0.397318 12 C 0.487560 13 C 0.293864 14 C 0.295264 15 C -0.131551 16 C 0.038229 17 C 0.321531 18 C 0.004739 19 C -0.121826 20 C 0.337077 21 C 0.049701 22 C 0.088452 23 C -0.188429 24 C 0.249228 25 C 0.065099 26 C 0.000949 27 C 0.058618 28 C 0.041468 29 C 0.062602 30 C 0.017417 31 C 0.260599 Electronic spatial extent (au): = 99988.3634 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9053 Y= -4.5025 Z= -2.8939 Tot= 6.0900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.9874 YY= -239.7208 ZZ= -298.7614 XY= 24.1156 XZ= 29.5762 YZ= -69.1389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.5025 YY= -7.2309 ZZ= -66.2716 XY= 24.1156 XZ= 29.5762 YZ= -69.1389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.8948 YYY= -4704.4973 ZZZ= -6323.6136 XYY= -168.1297 XXY= -1182.1324 XXZ= -1076.6958 XZZ= -160.6414 YZZ= -2953.8335 YYZ= -2072.5316 XYZ= 282.8808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7451.9257 YYYY= -70016.9673 ZZZZ= -117560.2797 XXXY= -6834.9529 XXXZ= -3884.7735 YYYX= -6434.0613 YYYZ= -37038.0693 ZZZX= -2833.8232 ZZZY= -58762.3982 XXYY= -10494.0452 XXZZ= -12156.7172 YYZZ= -39166.0978 XXYZ= -8119.2961 YYXZ= 944.1718 ZZXY= -387.9450 N-N= 2.863366196036D+03 E-N=-9.832374725193D+03 KE= 1.742188275907D+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 -0.000373291 0.000884736 0.000995863 2 9 -0.002327416 -0.000898337 -0.000737843 3 9 -0.001841162 0.000538385 0.000415196 4 8 -0.000204371 -0.000235947 -0.003590614 5 1 -0.000992966 0.000555114 0.003302358 6 7 -0.000471794 -0.000627131 -0.001761703 7 7 0.001058740 0.001217861 -0.001222778 8 7 -0.000196508 0.000516189 -0.002695783 9 7 0.000214692 0.001173727 0.000333121 10 7 -0.000320948 0.000561579 0.001261993 11 6 -0.001715440 -0.003544998 -0.001286884 12 6 0.000561708 0.002442267 0.005326081 13 6 0.001126796 0.001278867 0.001709756 14 6 0.001906317 -0.001375289 0.001220830 15 6 -0.001631501 0.001002498 -0.001370385 16 6 0.000588722 0.000183512 0.000337193 17 6 0.002505507 0.001841226 0.000923431 18 6 -0.002244775 -0.001867414 0.000808963 19 6 0.000968339 0.003592324 -0.000654498 20 6 0.001760116 -0.003668864 -0.000010563 21 6 0.001377369 0.000123594 -0.000028600 22 6 0.000402694 -0.000253835 -0.002135533 23 6 -0.000716892 -0.001012403 0.000946278 24 6 -0.000207591 -0.000706104 -0.000413377 25 6 -0.000104039 0.000215497 0.000140058 26 6 -0.000406193 -0.001570700 0.000094988 27 6 -0.000711651 -0.000847296 0.001293800 28 6 0.000214272 -0.000267531 -0.000923030 29 6 0.000440847 0.002056465 0.000526396 30 6 0.000156723 0.000471776 -0.000026929 31 6 0.000577474 -0.000845558 -0.002130913 32 1 -0.000080730 -0.000113730 0.000227060 33 1 0.000320529 -0.000515184 0.000461547 34 1 0.000206194 0.000015764 0.000094820 35 1 0.000010885 0.000004521 -0.000576298 36 1 0.000101469 -0.000416267 -0.000595694 37 1 0.000188316 -0.000122905 -0.000244556 38 1 -0.000057738 0.000457924 0.000377663 39 1 0.000114080 -0.000296986 -0.000586891 40 1 0.000151853 -0.000200765 -0.000515223 41 1 -0.000201753 0.000315069 0.000725568 42 1 0.000225631 -0.000869377 0.000178220 43 1 -0.000372512 0.000807724 -0.000193086 ------------------------------------------------------------------- Cartesian Forces: Max 0.005326081 RMS 0.001275914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003982436 RMS 0.000749865 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=-5.16401349D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02532418 RMS(Int)= 0.00027497 Iteration 2 RMS(Cart)= 0.00044223 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000884 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 -0.00045 0.00000 -0.00153 -0.00153 3.23955 R3 2.52860 0.00260 0.00000 0.00450 0.00450 2.53310 R4 2.55378 -0.00172 0.00000 -0.00314 -0.00314 2.55064 R5 1.85559 -0.00346 0.00000 -0.00678 -0.00678 1.84881 R6 2.60942 0.00009 0.00000 0.00018 0.00018 2.60959 R7 2.55736 0.00177 0.00000 0.00366 0.00366 2.56102 R8 2.49118 0.00398 0.00000 0.00666 0.00666 2.49783 R9 2.55366 0.00082 0.00000 0.00104 0.00104 2.55470 R10 2.49675 -0.00076 0.00000 -0.00126 -0.00126 2.49549 R11 2.53959 -0.00239 0.00000 -0.00445 -0.00445 2.53513 R12 2.74635 0.00098 0.00000 0.00260 0.00260 2.74895 R13 2.45501 0.00126 0.00000 0.00196 0.00196 2.45698 R14 2.60176 0.00162 0.00000 0.00340 0.00340 2.60516 R15 2.18717 0.00142 0.00000 0.00109 0.00109 2.18827 R16 2.04201 -0.00006 0.00000 -0.00018 -0.00018 2.04183 R17 2.04222 -0.00021 0.00000 -0.00060 -0.00060 2.04162 R18 2.86609 0.00027 0.00000 0.00088 0.00088 2.86696 R19 2.05622 -0.00068 0.00000 -0.00193 -0.00193 2.05430 R20 2.06829 -0.00086 0.00000 -0.00250 -0.00250 2.06579 R21 2.92950 0.00154 0.00000 0.00626 0.00625 2.93574 R22 2.78588 -0.00090 0.00000 -0.00334 -0.00336 2.78252 R23 2.81022 -0.00077 0.00000 -0.00267 -0.00268 2.80754 R24 2.79273 -0.00067 0.00000 -0.00199 -0.00199 2.79073 R25 2.97103 0.00024 0.00000 0.00123 0.00125 2.97229 R26 2.54339 0.00018 0.00000 0.00012 0.00012 2.54351 R27 2.04699 -0.00005 0.00000 -0.00014 -0.00014 2.04684 R28 2.75664 -0.00087 0.00000 -0.00233 -0.00233 2.75431 R29 2.53085 0.00203 0.00000 0.00381 0.00382 2.53467 R30 2.05701 -0.00019 0.00000 -0.00055 -0.00055 2.05646 R31 2.50603 0.00229 0.00000 0.00400 0.00401 2.51004 R32 2.79236 0.00012 0.00000 0.00036 0.00036 2.79271 R33 2.05257 -0.00047 0.00000 -0.00133 -0.00133 2.05124 R34 2.58483 0.00007 0.00000 0.00013 0.00013 2.58496 R35 2.04171 -0.00012 0.00000 -0.00033 -0.00033 2.04138 R36 2.78647 0.00027 0.00000 0.00077 0.00077 2.78723 R37 2.64605 0.00098 0.00000 0.00216 0.00216 2.64821 R38 2.64557 0.00116 0.00000 0.00253 0.00253 2.64810 R39 2.61870 -0.00042 0.00000 -0.00084 -0.00084 2.61786 R40 2.05104 -0.00050 0.00000 -0.00141 -0.00141 2.04963 R41 2.64473 0.00084 0.00000 0.00184 0.00184 2.64656 R42 2.04958 -0.00029 0.00000 -0.00081 -0.00081 2.04877 R43 2.64322 0.00046 0.00000 0.00098 0.00098 2.64420 R44 2.71916 -0.00094 0.00000 -0.00237 -0.00237 2.71678 R45 2.62103 -0.00059 0.00000 -0.00125 -0.00125 2.61979 R46 2.04995 -0.00027 0.00000 -0.00076 -0.00076 2.04919 R47 2.04839 -0.00042 0.00000 -0.00117 -0.00117 2.04722 A1 1.55006 0.00139 0.00000 0.00489 0.00488 1.55493 A2 1.86897 0.00082 0.00000 0.00508 0.00508 1.87406 A3 1.79265 0.00093 0.00000 0.00634 0.00633 1.79898 A4 1.79222 0.00177 0.00000 0.00582 0.00582 1.79804 A5 1.90837 0.00074 0.00000 0.00190 0.00189 1.91026 A6 2.09352 0.00066 0.00000 0.00316 0.00317 2.09668 A7 2.28127 -0.00140 0.00000 -0.00504 -0.00504 2.27623 A8 1.95051 -0.00027 0.00000 -0.00021 -0.00022 1.95029 A9 2.00332 -0.00214 0.00000 -0.00872 -0.00872 1.99460 A10 2.15574 0.00134 0.00000 0.00601 0.00601 2.16175 A11 2.12413 0.00081 0.00000 0.00271 0.00271 2.12683 A12 1.92818 -0.00129 0.00000 -0.00530 -0.00531 1.92287 A13 2.21274 0.00114 0.00000 0.00574 0.00574 2.21848 A14 2.14217 0.00016 0.00000 -0.00036 -0.00036 2.14181 A15 1.92935 -0.00062 0.00000 -0.00212 -0.00212 1.92723 A16 1.88607 0.00013 0.00000 0.00114 0.00114 1.88720 A17 1.90034 0.00039 0.00000 0.00246 0.00246 1.90280 A18 1.95863 0.00046 0.00000 0.00344 0.00344 1.96207 A19 1.87485 0.00000 0.00000 -0.00097 -0.00096 1.87389 A20 1.91404 -0.00035 0.00000 -0.00399 -0.00399 1.91005 A21 1.97470 0.00084 0.00000 0.00493 0.00492 1.97962 A22 2.01672 -0.00163 0.00000 -0.01072 -0.01071 2.00601 A23 1.99852 -0.00050 0.00000 0.00155 0.00155 2.00008 A24 2.12099 0.00098 0.00000 0.00650 0.00651 2.12750 A25 2.10537 -0.00021 0.00000 -0.00527 -0.00526 2.10012 A26 2.03939 -0.00015 0.00000 -0.00175 -0.00177 2.03763 A27 2.14309 0.00075 0.00000 0.00722 0.00722 2.15031 A28 1.94214 -0.00039 0.00000 -0.00160 -0.00161 1.94053 A29 2.07893 -0.00006 0.00000 -0.00431 -0.00431 2.07462 A30 2.10483 0.00053 0.00000 0.00305 0.00304 2.10787 A31 2.10247 0.00065 0.00000 0.00124 0.00124 2.10371 A32 2.08414 -0.00055 0.00000 -0.00200 -0.00200 2.08214 A33 2.09646 -0.00011 0.00000 0.00078 0.00078 2.09724 A34 2.11409 -0.00026 0.00000 -0.00036 -0.00037 2.11372 A35 2.07521 -0.00016 0.00000 0.00015 0.00014 2.07534 A36 2.07644 0.00043 0.00000 0.00104 0.00105 2.07750 A37 2.00046 -0.00012 0.00000 0.00024 0.00021 2.00067 A38 2.07023 0.00008 0.00000 0.00146 0.00141 2.07164 A39 2.18678 0.00010 0.00000 0.00187 0.00182 2.18859 A40 2.18365 -0.00137 0.00000 -0.00466 -0.00464 2.17900 A41 2.06444 0.00080 0.00000 0.00352 0.00352 2.06796 A42 2.14292 -0.00160 0.00000 -0.00608 -0.00609 2.13684 A43 2.06275 0.00083 0.00000 0.00345 0.00344 2.06619 A44 2.18204 -0.00075 0.00000 -0.00048 -0.00046 2.18158 A45 2.03695 0.00011 0.00000 -0.00403 -0.00404 2.03291 A46 2.14188 -0.00158 0.00000 -0.00703 -0.00703 2.13485 A47 1.93932 0.00072 0.00000 0.00272 0.00274 1.94206 A48 1.94132 0.00065 0.00000 0.00431 0.00431 1.94563 A49 1.99478 -0.00093 0.00000 -0.00346 -0.00346 1.99131 A50 2.19252 0.00005 0.00000 0.00007 0.00007 2.19259 A51 2.09583 0.00088 0.00000 0.00342 0.00342 2.09925 A52 1.93490 -0.00080 0.00000 -0.00389 -0.00390 1.93100 A53 2.10286 0.00011 0.00000 0.00011 0.00011 2.10298 A54 2.24541 0.00070 0.00000 0.00378 0.00378 2.24919 A55 1.99440 0.00062 0.00000 0.00283 0.00282 1.99722 A56 2.07696 0.00051 0.00000 0.00186 0.00186 2.07882 A57 2.21180 -0.00113 0.00000 -0.00467 -0.00466 2.20713 A58 2.11996 -0.00100 0.00000 -0.00408 -0.00408 2.11589 A59 2.08601 0.00046 0.00000 0.00173 0.00173 2.08773 A60 2.07721 0.00054 0.00000 0.00235 0.00235 2.07956 A61 2.10798 -0.00040 0.00000 -0.00156 -0.00156 2.10642 A62 2.09771 0.00053 0.00000 0.00285 0.00285 2.10056 A63 2.07745 -0.00013 0.00000 -0.00128 -0.00128 2.07617 A64 2.08988 -0.00064 0.00000 -0.00269 -0.00269 2.08720 A65 2.10499 -0.00029 0.00000 -0.00249 -0.00249 2.10250 A66 2.08830 0.00094 0.00000 0.00518 0.00518 2.09348 A67 2.09401 0.00143 0.00000 0.00585 0.00585 2.09985 A68 2.09308 -0.00056 0.00000 -0.00231 -0.00231 2.09077 A69 2.09610 -0.00087 0.00000 -0.00354 -0.00354 2.09256 A70 2.09197 -0.00097 0.00000 -0.00429 -0.00429 2.08767 A71 2.08737 0.00100 0.00000 0.00538 0.00538 2.09275 A72 2.10385 -0.00004 0.00000 -0.00109 -0.00109 2.10276 A73 2.10531 0.00004 0.00000 0.00034 0.00034 2.10564 A74 2.07364 0.00070 0.00000 0.00431 0.00431 2.07795 A75 2.10424 -0.00074 0.00000 -0.00465 -0.00465 2.09960 A76 3.14051 0.00006 0.00000 0.00376 0.00376 3.14426 A77 3.14166 -0.00000 0.00000 -0.00004 -0.00004 3.14162 D1 0.01254 -0.00016 0.00000 -0.00868 -0.00868 0.00386 D2 -3.14067 -0.00010 0.00000 -0.00551 -0.00552 3.13700 D3 -0.01421 0.00015 0.00000 0.00842 0.00842 -0.00578 D4 3.12416 0.00010 0.00000 0.00554 0.00555 3.12971 D5 -0.86719 -0.00028 0.00000 -0.00628 -0.00627 -0.87345 D6 1.69092 0.00037 0.00000 -0.00277 -0.00276 1.68816 D7 2.91162 -0.00039 0.00000 -0.00586 -0.00588 2.90574 D8 -0.00814 0.00004 0.00000 0.00100 0.00100 -0.00714 D9 3.13378 0.00005 0.00000 0.00247 0.00247 3.13625 D10 0.00832 -0.00013 0.00000 -0.00546 -0.00546 0.00286 D11 -3.11897 -0.00029 0.00000 -0.01155 -0.01158 -3.13055 D12 0.00099 -0.00015 0.00000 -0.00695 -0.00698 -0.00599 D13 3.13513 -0.00010 0.00000 -0.00367 -0.00369 3.13144 D14 0.00454 0.00007 0.00000 0.00370 0.00369 0.00823 D15 -3.13737 0.00006 0.00000 0.00226 0.00226 -3.13511 D16 -0.00620 0.00019 0.00000 0.00821 0.00819 0.00198 D17 3.12177 0.00035 0.00000 0.01407 0.01405 3.13582 D18 -3.13928 0.00012 0.00000 0.00441 0.00439 -3.13489 D19 -0.01130 0.00028 0.00000 0.01027 0.01025 -0.00105 D20 -0.87352 0.00021 0.00000 0.01126 0.01126 -0.86226 D21 -3.02313 -0.00005 0.00000 0.00758 0.00759 -3.01554 D22 1.18213 0.00009 0.00000 0.01033 0.01033 1.19246 D23 2.25880 0.00029 0.00000 0.01539 0.01538 2.27418 D24 0.10919 0.00003 0.00000 0.01171 0.01171 0.12090 D25 -1.96874 0.00016 0.00000 0.01445 0.01445 -1.95428 D26 -0.00713 0.00013 0.00000 0.00637 0.00636 -0.00078 D27 -3.13781 0.00008 0.00000 0.00341 0.00340 -3.13441 D28 -0.00430 -0.00000 0.00000 0.00040 0.00040 -0.00390 D29 -3.13788 -0.00004 0.00000 -0.00301 -0.00302 -3.14090 D30 1.18673 0.00008 0.00000 0.02352 0.02353 1.21026 D31 -1.33230 0.00035 0.00000 0.02624 0.02622 -1.30608 D32 -2.63530 0.00011 0.00000 0.02616 0.02618 -2.60912 D33 -2.98955 0.00012 0.00000 0.02582 0.02583 -2.96372 D34 0.77460 0.00039 0.00000 0.02854 0.02852 0.80312 D35 -0.52839 0.00015 0.00000 0.02846 0.02848 -0.49992 D36 -0.88449 -0.00004 0.00000 0.02233 0.02234 -0.86215 D37 2.87966 0.00024 0.00000 0.02505 0.02502 2.90469 D38 1.57667 -0.00001 0.00000 0.02497 0.02498 1.60165 D39 -0.05037 0.00024 0.00000 0.01130 0.01131 -0.03906 D40 -2.56515 0.00005 0.00000 0.00520 0.00520 -2.55995 D41 2.45482 0.00080 0.00000 0.01384 0.01384 2.46865 D42 -0.05996 0.00060 0.00000 0.00774 0.00773 -0.05224 D43 0.07361 0.00036 0.00000 0.00606 0.00607 0.07967 D44 2.65577 0.00061 0.00000 0.00687 0.00688 2.66265 D45 -2.37896 -0.00015 0.00000 0.00222 0.00222 -2.37674 D46 0.20320 0.00009 0.00000 0.00304 0.00304 0.20624 D47 -2.89420 -0.00054 0.00000 -0.00720 -0.00719 -2.90138 D48 0.26344 -0.00058 0.00000 -0.00854 -0.00853 0.25492 D49 -0.31023 0.00002 0.00000 0.00135 0.00134 -0.30889 D50 2.84741 -0.00001 0.00000 0.00001 -0.00000 2.84741 D51 2.26173 0.00032 0.00000 -0.00216 -0.00216 2.25957 D52 -0.86381 0.00028 0.00000 -0.00350 -0.00350 -0.86731 D53 0.11407 0.00019 0.00000 0.00140 0.00140 0.11547 D54 3.08753 0.00022 0.00000 0.00648 0.00649 3.09402 D55 -2.43118 -0.00004 0.00000 -0.00414 -0.00415 -2.43533 D56 0.54228 -0.00002 0.00000 0.00094 0.00094 0.54322 D57 1.28966 -0.00012 0.00000 0.00220 0.00220 1.29186 D58 -2.02006 -0.00009 0.00000 0.00727 0.00729 -2.01278 D59 -0.18528 -0.00033 0.00000 -0.00382 -0.00382 -0.18910 D60 -2.54486 -0.00047 0.00000 -0.00623 -0.00623 -2.55109 D61 2.33284 -0.00034 0.00000 -0.00951 -0.00951 2.32333 D62 -0.02674 -0.00048 0.00000 -0.01192 -0.01192 -0.03866 D63 3.14098 -0.00025 0.00000 -0.00674 -0.00674 3.13424 D64 -0.20241 -0.00017 0.00000 -0.00196 -0.00196 -0.20437 D65 -0.01677 -0.00022 0.00000 -0.00541 -0.00541 -0.02218 D66 2.92302 -0.00014 0.00000 -0.00064 -0.00063 2.92239 D67 -2.81885 0.00007 0.00000 0.00540 0.00541 -2.81344 D68 0.55155 -0.00023 0.00000 -0.01042 -0.01042 0.54113 D69 0.52000 0.00001 0.00000 0.00080 0.00080 0.52080 D70 -2.39279 -0.00029 0.00000 -0.01502 -0.01503 -2.40781 D71 -0.28939 0.00010 0.00000 0.00145 0.00144 -0.28796 D72 2.60576 0.00042 0.00000 0.01841 0.01841 2.62417 D73 2.71296 0.00017 0.00000 0.00397 0.00396 2.71692 D74 -0.25244 -0.00012 0.00000 -0.00239 -0.00238 -0.25482 D75 -0.15496 0.00011 0.00000 -0.00156 -0.00156 -0.15652 D76 2.97440 0.00016 0.00000 0.00174 0.00174 2.97614 D77 1.16137 -0.00016 0.00000 -0.00193 -0.00194 1.15944 D78 -1.99245 -0.00012 0.00000 0.00137 0.00136 -1.99109 D79 -2.76300 -0.00000 0.00000 -0.00014 -0.00014 -2.76314 D80 0.36636 0.00004 0.00000 0.00316 0.00316 0.36952 D81 0.01368 -0.00012 0.00000 -0.00694 -0.00694 0.00674 D82 -3.13666 -0.00007 0.00000 -0.00318 -0.00318 -3.13984 D83 -3.12435 -0.00007 0.00000 -0.00376 -0.00375 -3.12810 D84 0.00850 -0.00001 0.00000 0.00001 0.00001 0.00851 D85 -3.01496 0.00002 0.00000 0.00138 0.00137 -3.01358 D86 0.12742 0.00002 0.00000 0.00123 0.00123 0.12865 D87 0.13575 -0.00004 0.00000 -0.00255 -0.00254 0.13321 D88 -3.00505 -0.00004 0.00000 -0.00269 -0.00269 -3.00774 D89 -3.13436 0.00001 0.00000 0.00055 0.00055 -3.13381 D90 0.01771 -0.00002 0.00000 -0.00093 -0.00093 0.01678 D91 0.00645 0.00001 0.00000 0.00069 0.00069 0.00715 D92 -3.12466 -0.00002 0.00000 -0.00078 -0.00079 -3.12545 D93 3.13556 -0.00000 0.00000 -0.00009 -0.00009 3.13547 D94 -0.00505 0.00000 0.00000 0.00006 0.00006 -0.00499 D95 -0.00527 -0.00000 0.00000 -0.00023 -0.00023 -0.00549 D96 3.13731 -0.00000 0.00000 -0.00008 -0.00008 3.13723 D97 -0.00340 -0.00001 0.00000 -0.00037 -0.00037 -0.00377 D98 -3.13982 -0.00003 0.00000 -0.00112 -0.00112 -3.14094 D99 3.12784 0.00003 0.00000 0.00111 0.00111 3.12895 D100 -0.00858 0.00001 0.00000 0.00036 0.00036 -0.00822 D101 -0.00091 -0.00001 0.00000 -0.00041 -0.00041 -0.00133 D102 -3.14020 0.00000 0.00000 0.00003 0.00003 -3.14017 D103 3.13556 0.00001 0.00000 0.00031 0.00031 3.13586 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00297 D105 0.00208 0.00002 0.00000 0.00088 0.00088 0.00296 D106 -3.14061 0.00001 0.00000 0.00047 0.00047 -3.14015 D107 3.14136 0.00001 0.00000 0.00043 0.00043 -3.14139 D108 -0.00133 0.00000 0.00000 0.00002 0.00002 -0.00131 D109 0.00106 -0.00001 0.00000 -0.00056 -0.00056 0.00050 D110 -3.14154 -0.00002 0.00000 -0.00070 -0.00070 3.14095 D111 -3.13943 -0.00000 0.00000 -0.00015 -0.00015 -3.13957 D112 0.00117 -0.00001 0.00000 -0.00029 -0.00029 0.00087 Item Value Threshold Converged? Maximum Force 0.003982 0.000002 NO RMS Force 0.000750 0.000001 NO Maximum Displacement 0.152334 0.000006 NO RMS Displacement 0.025431 0.000004 NO Predicted change in Energy=-2.611325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.557856 5.345554 7.257589 2 9 0 -1.141326 7.943120 3.823163 3 9 0 3.851009 9.616374 3.790894 4 8 0 3.088421 5.635617 4.899516 5 1 0 3.273981 5.374008 3.975237 6 7 0 5.326841 7.423290 0.978029 7 7 0 4.427613 6.012870 2.479541 8 7 0 4.980331 7.075636 3.106150 9 7 0 2.029952 7.558170 8.468751 10 7 0 -0.306569 9.373214 15.488130 11 6 0 4.654666 6.268398 1.203994 12 6 0 5.512397 7.904294 2.195137 13 6 0 4.926798 7.177350 4.556283 14 6 0 3.512440 6.941005 5.051684 15 6 0 2.398984 8.013448 4.898276 16 6 0 1.038739 7.521308 4.559459 17 6 0 0.087212 8.375813 4.139879 18 6 0 0.318784 9.809349 4.265189 19 6 0 1.606589 10.176378 4.188352 20 6 0 2.639881 9.353094 4.325360 21 6 0 3.033745 7.601954 6.277282 22 6 0 2.249219 6.944869 7.343477 23 6 0 0.942618 5.555995 8.843781 24 6 0 1.290499 6.783573 9.336921 25 6 0 0.946601 7.323994 10.665502 26 6 0 0.330851 6.524579 11.637942 27 6 0 0.004415 7.046306 12.879041 28 6 0 0.297537 8.385604 13.164983 29 6 0 0.917666 9.193279 12.205290 30 6 0 1.238174 8.661330 10.965846 31 6 0 -0.037715 8.931107 14.452188 32 1 0 4.325954 5.600116 0.421172 33 1 0 6.006239 8.827090 2.463064 34 1 0 0.814598 6.467032 4.666515 35 1 0 -0.497965 10.442801 4.605647 36 1 0 3.659029 8.394968 6.675261 37 1 0 0.362349 4.775899 9.314607 38 1 0 0.109980 5.482925 11.431622 39 1 0 -0.471346 6.424388 13.628893 40 1 0 1.142826 10.229037 12.434198 41 1 0 1.717901 9.276834 10.214419 42 1 0 5.307929 8.154780 4.841108 43 1 0 5.559298 6.399253 4.991629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.082147 0.000000 3 F 5.959566 5.265379 0.000000 4 O 2.826177 4.936989 4.202024 0.000000 5 H 3.704016 5.110616 4.285395 0.978348 0.000000 6 N 7.612825 7.085350 3.860040 4.856373 4.170976 7 N 5.613427 6.045185 3.877804 2.791422 1.994020 8 N 5.651634 6.224252 2.863494 2.978110 2.561734 9 N 2.566215 5.637967 5.425384 4.189988 5.148771 10 N 9.350933 11.781912 12.416518 11.730914 12.702784 11 C 6.862061 6.577101 4.306607 4.063301 3.222733 12 C 6.914765 6.850110 2.870169 4.282082 3.818587 13 C 4.690661 6.160031 2.773442 2.423712 2.514251 14 C 3.351400 4.916404 2.976880 1.380937 1.916007 15 C 3.659442 3.700622 2.429823 2.475764 2.929891 16 C 3.504753 2.339389 3.590105 2.805827 3.154127 17 C 4.589704 1.340461 3.978310 4.134365 4.381031 18 C 5.515001 2.410419 3.569147 5.049089 5.337557 19 C 5.723588 3.559752 2.347125 4.829088 5.088061 20 C 5.082237 4.066663 1.349741 3.788203 4.044477 21 C 2.868901 4.854926 3.302716 2.401606 3.212611 22 C 1.744469 4.988477 4.724776 2.896782 3.855228 23 C 1.714295 5.936985 7.104722 4.490883 5.401027 24 C 2.542243 6.136762 6.733452 4.923504 5.888016 25 C 3.987697 7.180554 7.807101 6.378449 7.347026 26 C 4.699269 8.077768 9.139303 7.334904 8.288720 27 C 6.075069 9.172019 10.197840 8.670292 9.631427 28 C 6.762219 9.462331 10.100271 9.147098 10.118318 29 C 6.300363 8.721375 8.921074 8.410913 9.374050 30 C 4.984751 7.562788 7.695385 7.026999 7.988718 31 C 8.195382 10.731739 11.369034 10.577642 11.549319 32 H 7.379957 6.852325 5.264117 4.646322 3.713374 33 H 7.409229 7.329322 2.651626 4.963413 4.655714 34 H 2.919557 2.591470 4.461485 2.432244 2.778692 35 H 6.102551 2.697146 4.501152 6.004793 6.349618 36 H 3.748728 5.601967 3.138194 3.330598 4.069962 37 H 2.446439 6.515235 8.130950 5.259620 6.110991 38 H 4.420154 8.093637 9.458404 7.180726 8.100645 39 H 6.773113 9.945238 11.209717 9.460239 10.407875 40 H 7.128670 9.197428 9.078343 9.036386 9.983344 41 H 4.921730 7.127561 6.776954 6.586728 7.522023 42 H 5.272019 6.532526 2.315560 3.357948 3.552375 43 H 4.717669 6.974754 3.835347 2.587829 2.703120 6 7 8 9 10 6 N 0.000000 7 N 2.247762 0.000000 8 N 2.183994 1.351890 0.000000 9 N 8.185266 6.633805 6.139630 0.000000 10 N 15.686955 14.245273 13.658097 7.617441 0.000000 11 C 1.355232 1.320556 2.091862 7.831304 15.436654 12 C 1.321797 2.198893 1.341534 7.183694 14.584985 13 C 3.608936 2.432705 1.454681 4.883046 12.317274 14 C 4.485455 2.883556 2.440887 3.775581 11.376286 15 C 4.928384 3.737369 3.279415 3.618253 11.014264 16 C 5.587849 4.252753 4.224557 4.033166 11.165808 17 C 6.193408 5.213377 5.167366 4.814760 11.398802 18 C 6.448204 5.872331 5.526897 5.066146 11.248808 19 C 5.632578 5.311592 4.708279 5.035481 11.488701 20 C 4.706222 4.214277 3.485828 4.556474 11.545104 21 C 5.776876 4.346366 3.757963 2.410820 9.956645 22 C 7.086576 5.410351 5.042917 1.300176 8.874925 23 C 9.196643 7.270314 7.178638 2.309036 7.763956 24 C 9.304427 7.580180 7.247252 1.378590 6.862525 25 C 10.632191 8.991466 8.571842 2.460529 5.387716 26 C 11.806834 10.045975 9.732050 3.741527 4.831665 27 C 13.042409 11.348228 10.966768 4.880110 3.509780 28 C 13.218993 11.698977 11.172497 5.073510 2.595638 29 C 12.191188 10.817806 10.187443 4.227586 3.508300 30 C 10.863077 9.444800 8.848333 2.842422 4.831569 31 C 14.580978 13.107232 12.544167 6.477786 1.157981 32 H 2.153097 2.101804 3.132806 8.594715 16.208324 33 H 2.153501 3.226789 2.129234 7.313637 14.484549 34 H 5.905903 4.247705 4.489818 4.138196 11.261007 35 H 7.497027 6.957437 6.602879 5.443807 10.936595 36 H 6.015331 4.885609 4.028031 2.563343 9.713372 37 H 10.057504 8.048266 8.072142 3.352224 7.726264 38 H 11.843067 9.953017 9.776018 4.095307 5.635879 39 H 13.952102 12.185122 11.868995 5.845428 3.489913 40 H 12.514871 11.298721 10.568011 4.862643 3.487073 41 H 10.088160 8.821811 8.125036 2.469522 5.649761 42 H 3.931770 3.307527 2.069288 4.925532 12.098193 43 H 4.148696 2.782192 2.085121 5.088197 12.386662 11 12 13 14 15 11 C 0.000000 12 C 2.096240 0.000000 13 C 3.483976 2.538973 0.000000 14 C 4.069618 3.617681 1.517132 0.000000 15 C 4.667014 4.124587 2.684373 1.553529 0.000000 16 C 5.089583 5.074477 3.903244 2.588094 1.485687 17 C 5.824281 5.782472 5.003129 3.823905 2.459830 18 C 6.380370 5.906604 5.314692 4.364105 2.820158 19 C 5.785280 4.938684 4.489245 3.852952 2.410424 20 C 4.828833 3.858526 3.164993 2.665910 1.476793 21 C 5.490356 4.785294 2.593410 1.472445 1.572866 22 C 6.628501 6.170432 3.871940 2.616879 2.672695 23 C 8.523682 8.402491 6.073312 4.785628 4.871046 24 C 8.816321 8.371709 6.019321 4.829603 4.737394 25 C 10.216857 9.640038 7.292875 6.184268 5.987125 26 C 11.297268 10.859033 8.467510 7.326303 7.205346 27 C 12.591136 12.050719 9.670333 8.578162 8.388203 28 C 12.904742 12.155819 9.848840 8.845795 8.537741 29 C 11.981177 11.089463 8.868168 7.935973 7.548428 30 C 10.615663 9.786084 7.542589 6.565754 6.211493 31 C 14.304652 13.494198 11.209415 10.243709 9.902365 32 H 1.080492 3.140675 4.466298 4.888908 5.438919 33 H 3.155774 1.080378 2.875483 4.059224 4.427704 34 H 5.174420 5.499341 4.174552 2.766108 2.226071 35 H 7.452951 6.955503 6.331955 5.342739 3.792057 36 H 5.953852 4.873115 2.753162 2.184376 2.211549 37 H 9.296966 9.327202 7.017322 5.725668 5.842396 38 H 11.219425 10.970952 8.564058 7.376065 7.370732 39 H 13.441669 12.989461 10.583911 9.471324 9.326714 40 H 12.415199 11.372597 9.257040 8.421861 7.954677 41 H 9.942989 8.977246 6.835156 5.943930 5.506487 42 H 4.148950 2.665654 1.087086 2.177469 2.912937 43 H 3.896365 3.176117 1.093169 2.118191 3.549919 16 17 18 19 20 16 C 0.000000 17 C 1.345968 0.000000 18 C 2.416623 1.457517 0.000000 19 C 2.740360 2.356457 1.341289 0.000000 20 C 2.444156 2.739635 2.366280 1.328254 0.000000 21 C 2.633907 3.721479 4.036351 3.609440 2.651721 22 C 3.090032 4.121276 4.626843 4.561845 3.880875 23 C 4.714563 5.550656 6.280421 6.592557 6.141237 24 C 4.840638 5.567079 5.985149 6.174042 5.791288 25 C 6.109925 6.665481 6.894574 7.108105 6.868905 26 C 7.183279 7.727055 8.071391 8.394018 8.173492 27 C 8.397077 8.840102 9.051612 9.375095 9.242966 28 C 8.680520 9.027560 9.012981 9.246642 9.195735 29 C 7.827444 8.149157 7.986451 8.106318 8.067519 30 C 6.510087 6.928208 6.860178 6.954533 6.821978 31 C 10.050491 10.328004 10.230999 10.469038 10.483331 32 H 5.623360 6.284919 6.967892 6.521407 5.671893 33 H 5.547612 6.168488 6.046457 4.914684 3.882936 34 H 1.083142 2.109474 3.402643 3.822974 3.431821 35 H 3.301320 2.198138 1.088232 2.162005 3.333481 36 H 3.479342 4.380229 4.355015 3.683836 2.734722 37 H 5.532288 6.309746 7.129807 7.549291 7.143561 38 H 7.228016 7.844669 8.373727 8.759754 8.478064 39 H 9.259494 9.703682 9.988054 10.369140 10.237812 40 H 8.327914 8.564140 8.221185 8.259045 8.292268 41 H 5.960009 6.353820 6.134691 6.093854 5.961282 42 H 4.325112 5.272235 5.287802 4.267653 2.969921 43 H 4.677738 5.880136 6.294400 5.525924 4.206197 21 22 23 24 25 21 C 0.000000 22 C 1.477840 0.000000 23 C 3.891744 2.426333 0.000000 24 C 3.615251 2.217877 1.367903 0.000000 25 C 4.867228 3.588371 2.538603 1.474940 0.000000 26 C 6.099430 4.722204 3.019892 2.506531 1.401375 27 C 7.284834 5.974271 4.402792 3.777520 2.421690 28 C 7.452607 6.306720 5.205344 4.266911 2.792078 29 C 6.492409 5.519566 4.952797 3.764734 2.421984 30 C 5.131178 4.134007 3.772747 2.486384 1.401317 31 C 8.833436 7.727158 6.618660 5.704560 4.229737 32 H 6.322277 7.351155 9.076852 9.492372 10.924197 33 H 4.988481 6.440216 8.778033 8.582778 9.753934 34 H 2.967698 3.074506 4.277374 4.705249 6.061324 35 H 4.830916 5.222859 6.627060 6.242876 6.966747 36 H 1.085467 2.129991 4.487887 3.910365 4.942294 37 H 4.934398 3.485695 1.080250 2.211949 2.942628 38 H 6.293322 4.840099 2.719475 2.733694 2.162501 39 H 8.229126 6.868686 5.064653 4.653401 3.406105 40 H 6.955915 6.158352 5.896482 4.635316 3.406767 41 H 4.476351 3.736665 4.040341 2.677503 2.147548 42 H 2.745929 4.132970 6.467690 6.183226 7.323589 43 H 3.078606 4.097012 6.071564 6.103434 7.370547 26 27 28 29 30 26 C 0.000000 27 C 1.385312 0.000000 28 C 2.407567 1.400501 0.000000 29 C 2.790734 2.428469 1.399253 0.000000 30 C 2.416744 2.791196 2.407701 1.386331 0.000000 31 C 3.721182 2.455410 1.437659 2.455613 3.722264 32 H 11.942838 13.265205 13.652538 12.782514 11.405944 33 H 11.031318 12.152599 12.137349 10.997210 9.749832 34 H 6.988427 8.272699 8.727670 8.017242 6.684006 35 H 8.092748 8.957546 8.838954 7.830702 6.829345 36 H 6.261256 7.325434 7.308639 6.223631 4.933620 37 H 2.908050 4.241233 5.278216 5.308264 4.311640 38 H 1.084617 2.133150 3.386040 3.875261 3.404706 39 H 2.148825 1.084163 2.157027 3.409217 3.875331 40 H 3.875092 3.409346 2.155644 1.084385 2.150082 41 H 3.394884 3.874468 3.393752 2.147306 1.083341 42 H 8.580549 9.693521 9.718240 8.636207 7.371019 43 H 8.457295 9.668851 9.921463 9.021543 7.712353 31 32 33 34 35 31 C 0.000000 32 H 15.066735 0.000000 33 H 13.426812 4.172055 0.000000 34 H 10.127067 5.577105 6.113772 0.000000 35 H 9.972533 8.014463 7.036039 4.187274 0.000000 36 H 8.627511 6.882558 4.841356 3.980299 5.075187 37 H 6.619708 9.771524 9.757524 4.966812 7.418101 38 H 4.586457 11.790596 11.242079 6.872527 8.459545 39 H 2.673853 14.076129 13.130417 9.054264 9.877618 40 H 2.674057 13.261674 11.182207 8.636974 8.001507 41 H 4.600043 10.780903 8.869928 6.284121 6.142301 42 H 11.025037 5.198693 2.568020 4.803019 6.244908 43 H 11.280027 4.800920 3.533807 4.756309 7.293127 36 37 38 39 40 36 H 0.000000 37 H 5.561646 0.000000 38 H 6.610500 2.246181 0.000000 39 H 8.324433 4.693147 2.460142 0.000000 40 H 6.546789 6.330696 4.959587 4.302116 0.000000 41 H 4.131744 4.785980 4.296596 4.958618 2.482906 42 H 2.478039 7.475814 8.808652 10.659243 8.905372 43 H 3.229322 6.952100 8.485766 10.534308 9.463842 41 42 43 41 H 0.000000 42 H 6.558947 0.000000 43 H 7.093260 1.779809 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250323 0.0635955 0.0617355 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0615031833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.028359 -0.020469 0.013776 Rot= 0.999999 0.000473 -0.000237 -0.001319 Ang= 0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1166 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1924 1800. Error on total polarization charges = 0.00983 SCF Done: E(RM062X) = -1754.22303960 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000507852 -0.000475201 0.000135996 2 9 -0.000633685 -0.000363281 0.000034399 3 9 -0.000235230 -0.000735139 0.000742185 4 8 0.000790560 -0.000279881 -0.000808765 5 1 -0.000406457 0.000720296 0.000602306 6 7 0.000795501 0.000760148 -0.001549327 7 7 -0.001063242 -0.000164645 0.001896361 8 7 0.000246200 -0.001662225 -0.001732312 9 7 -0.000029800 0.000075575 0.000668669 10 7 -0.000063165 -0.000059358 0.000118396 11 6 0.000865881 0.001271208 0.001698336 12 6 -0.000908841 -0.000704294 0.000065074 13 6 -0.001107378 0.000511988 -0.000835788 14 6 0.000713657 -0.001059917 0.000339018 15 6 0.000037963 0.001892135 -0.001042346 16 6 -0.000094990 -0.000578820 -0.000069899 17 6 0.001005191 0.000968980 0.000356107 18 6 -0.000689569 -0.001346671 -0.000287486 19 6 0.000284531 0.002344665 0.000093074 20 6 0.000566331 -0.001876867 0.000125860 21 6 -0.000138924 -0.000635853 0.000706138 22 6 -0.000803597 -0.000295588 -0.000168034 23 6 -0.000251680 0.000382211 -0.000294239 24 6 0.000517408 0.000249237 -0.000146073 25 6 0.000086271 0.000380659 0.000063637 26 6 0.000087255 -0.000073333 -0.000318186 27 6 -0.000056862 0.000329360 0.000387707 28 6 0.000002171 -0.000411630 -0.000273181 29 6 -0.000148427 0.000262165 0.000501537 30 6 -0.000046122 -0.000698775 -0.000371754 31 6 0.000069902 0.000255528 0.000014993 32 1 0.000066034 0.000135386 0.000113341 33 1 -0.000009053 -0.000033944 -0.000158507 34 1 -0.000024621 0.000124725 -0.000135892 35 1 0.000044795 0.000039818 -0.000114273 36 1 0.000019788 0.000009251 -0.000174608 37 1 0.000029187 -0.000008363 -0.000219241 38 1 0.000012448 0.000060189 0.000036626 39 1 0.000031382 0.000032487 -0.000042363 40 1 -0.000011321 -0.000091993 -0.000030529 41 1 0.000021187 0.000044132 -0.000020087 42 1 -0.000135792 0.000609480 -0.000041187 43 1 0.000057260 0.000096157 0.000134313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344665 RMS 0.000643753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786123 RMS 0.000437754 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= -1.55D-04 DEPred=-2.61D-04 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1919D-01 Trust test= 5.92D-01 RLast= 1.06D-01 DXMaxT set to 3.19D-01 ITU= 1 0 Eigenvalues --- 0.00651 0.00952 0.01062 0.01103 0.01211 Eigenvalues --- 0.01431 0.01553 0.01574 0.01576 0.01638 Eigenvalues --- 0.01730 0.01739 0.01787 0.01883 0.01931 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 0.02309 0.02379 0.02421 Eigenvalues --- 0.02495 0.02521 0.02550 0.02562 0.02633 Eigenvalues --- 0.02751 0.02878 0.04512 0.04579 0.05043 Eigenvalues --- 0.05691 0.09168 0.09205 0.11266 0.12638 Eigenvalues --- 0.14713 0.15683 0.15741 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.17951 0.19788 0.20481 0.21252 Eigenvalues --- 0.22002 0.22363 0.22772 0.22931 0.23216 Eigenvalues --- 0.23483 0.23822 0.23843 0.24265 0.24536 Eigenvalues --- 0.24607 0.24925 0.24979 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29581 0.30391 0.30420 Eigenvalues --- 0.31343 0.32670 0.33335 0.34082 0.34505 Eigenvalues --- 0.34836 0.34976 0.35162 0.35226 0.35319 Eigenvalues --- 0.35382 0.35427 0.35438 0.35520 0.35629 Eigenvalues --- 0.35894 0.35925 0.35946 0.36061 0.38036 Eigenvalues --- 0.39810 0.41839 0.42479 0.45326 0.45716 Eigenvalues --- 0.46426 0.46692 0.47862 0.48249 0.48982 Eigenvalues --- 0.49462 0.49684 0.52056 0.52253 0.54338 Eigenvalues --- 0.55139 0.55235 0.57178 0.58737 0.59974 Eigenvalues --- 0.62200 0.64478 1.29379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.62684652D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46756 0.53244 Iteration 1 RMS(Cart)= 0.02856970 RMS(Int)= 0.00022508 Iteration 2 RMS(Cart)= 0.00051961 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00010 0.00004 -0.00025 -0.00021 3.29636 R2 3.23955 -0.00007 0.00082 -0.00160 -0.00078 3.23877 R3 2.53310 0.00069 -0.00240 0.00507 0.00267 2.53578 R4 2.55064 -0.00065 0.00167 -0.00378 -0.00211 2.54853 R5 1.84881 -0.00084 0.00361 -0.00753 -0.00392 1.84489 R6 2.60959 -0.00051 -0.00009 -0.00058 -0.00067 2.60892 R7 2.56102 0.00019 -0.00195 0.00374 0.00179 2.56281 R8 2.49783 -0.00052 -0.00354 0.00567 0.00212 2.49996 R9 2.55470 -0.00179 -0.00055 -0.00142 -0.00198 2.55272 R10 2.49549 0.00026 0.00067 -0.00087 -0.00021 2.49528 R11 2.53513 0.00002 0.00237 -0.00420 -0.00182 2.53331 R12 2.74895 -0.00031 -0.00138 0.00185 0.00047 2.74942 R13 2.45698 0.00032 -0.00105 0.00219 0.00115 2.45812 R14 2.60516 -0.00063 -0.00181 0.00227 0.00046 2.60562 R15 2.18827 0.00010 -0.00058 0.00108 0.00050 2.18876 R16 2.04183 -0.00018 0.00009 -0.00053 -0.00044 2.04139 R17 2.04162 -0.00007 0.00032 -0.00071 -0.00039 2.04123 R18 2.86696 -0.00085 -0.00047 -0.00117 -0.00163 2.86533 R19 2.05430 0.00049 0.00103 -0.00081 0.00022 2.05451 R20 2.06579 0.00002 0.00133 -0.00230 -0.00097 2.06482 R21 2.93574 -0.00041 -0.00333 0.00505 0.00171 2.93746 R22 2.78252 0.00038 0.00179 -0.00280 -0.00101 2.78151 R23 2.80754 -0.00021 0.00142 -0.00316 -0.00173 2.80581 R24 2.79073 -0.00155 0.00106 -0.00528 -0.00421 2.78652 R25 2.97229 0.00044 -0.00067 0.00265 0.00200 2.97428 R26 2.54351 -0.00010 -0.00006 0.00002 -0.00005 2.54347 R27 2.04684 -0.00013 0.00008 -0.00039 -0.00032 2.04652 R28 2.75431 -0.00027 0.00124 -0.00247 -0.00124 2.75307 R29 2.53467 0.00095 -0.00203 0.00487 0.00283 2.53750 R30 2.05646 -0.00005 0.00029 -0.00061 -0.00032 2.05614 R31 2.51004 0.00112 -0.00213 0.00505 0.00292 2.51295 R32 2.79271 0.00006 -0.00019 0.00046 0.00027 2.79299 R33 2.05124 -0.00005 0.00071 -0.00134 -0.00063 2.05060 R34 2.58496 0.00018 -0.00007 0.00035 0.00028 2.58524 R35 2.04138 -0.00011 0.00018 -0.00052 -0.00034 2.04103 R36 2.78723 0.00008 -0.00041 0.00089 0.00048 2.78771 R37 2.64821 -0.00002 -0.00115 0.00199 0.00084 2.64905 R38 2.64810 -0.00044 -0.00135 0.00168 0.00033 2.64844 R39 2.61786 0.00036 0.00045 -0.00025 0.00020 2.61806 R40 2.04963 -0.00007 0.00075 -0.00146 -0.00071 2.04892 R41 2.64656 -0.00027 -0.00098 0.00131 0.00033 2.64690 R42 2.04877 -0.00006 0.00043 -0.00089 -0.00046 2.04832 R43 2.64420 -0.00015 -0.00052 0.00069 0.00016 2.64437 R44 2.71678 0.00019 0.00126 -0.00188 -0.00061 2.71617 R45 2.61979 0.00041 0.00066 -0.00055 0.00011 2.61990 R46 2.04919 -0.00009 0.00040 -0.00090 -0.00050 2.04869 R47 2.04722 0.00005 0.00062 -0.00100 -0.00037 2.04684 A1 1.55493 -0.00039 -0.00260 0.00347 0.00087 1.55580 A2 1.87406 -0.00072 -0.00271 0.00156 -0.00115 1.87291 A3 1.79898 -0.00168 -0.00337 0.00123 -0.00214 1.79684 A4 1.79804 -0.00144 -0.00310 0.00095 -0.00216 1.79589 A5 1.91026 0.00097 -0.00101 0.00417 0.00316 1.91342 A6 2.09668 -0.00124 -0.00169 -0.00042 -0.00211 2.09457 A7 2.27623 0.00028 0.00268 -0.00375 -0.00107 2.27516 A8 1.95029 -0.00017 0.00012 -0.00072 -0.00060 1.94969 A9 1.99460 0.00167 0.00464 -0.00273 0.00191 1.99651 A10 2.16175 -0.00087 -0.00320 0.00279 -0.00042 2.16134 A11 2.12683 -0.00081 -0.00144 -0.00005 -0.00149 2.12534 A12 1.92287 0.00048 0.00283 -0.00359 -0.00076 1.92210 A13 2.21848 -0.00039 -0.00306 0.00404 0.00097 2.21946 A14 2.14181 -0.00009 0.00019 -0.00036 -0.00018 2.14163 A15 1.92723 -0.00072 0.00113 -0.00460 -0.00347 1.92375 A16 1.88720 0.00054 -0.00061 0.00489 0.00429 1.89149 A17 1.90280 -0.00007 -0.00131 -0.00033 -0.00164 1.90115 A18 1.96207 0.00013 -0.00183 0.00461 0.00279 1.96485 A19 1.87389 0.00013 0.00051 -0.00212 -0.00162 1.87227 A20 1.91005 -0.00002 0.00212 -0.00266 -0.00054 1.90951 A21 1.97962 -0.00003 -0.00262 0.00432 0.00165 1.98127 A22 2.00601 0.00090 0.00570 -0.00729 -0.00160 2.00441 A23 2.00008 0.00009 -0.00083 0.00206 0.00121 2.00129 A24 2.12750 -0.00122 -0.00347 -0.00335 -0.00682 2.12068 A25 2.10012 0.00019 0.00280 0.00178 0.00458 2.10470 A26 2.03763 0.00032 0.00094 -0.00025 0.00070 2.03832 A27 2.15031 -0.00081 -0.00384 0.00227 -0.00157 2.14873 A28 1.94053 0.00045 0.00086 -0.00003 0.00083 1.94136 A29 2.07462 0.00002 0.00229 -0.00100 0.00129 2.07591 A30 2.10787 -0.00037 -0.00162 0.00050 -0.00112 2.10675 A31 2.10371 -0.00048 -0.00066 -0.00052 -0.00119 2.10252 A32 2.08214 0.00033 0.00106 -0.00063 0.00044 2.08257 A33 2.09724 0.00016 -0.00041 0.00119 0.00078 2.09802 A34 2.11372 -0.00041 0.00020 -0.00178 -0.00158 2.11214 A35 2.07534 -0.00002 -0.00007 -0.00015 -0.00022 2.07513 A36 2.07750 0.00044 -0.00056 0.00263 0.00206 2.07956 A37 2.00067 0.00039 -0.00011 0.00222 0.00211 2.00278 A38 2.07164 -0.00014 -0.00075 0.00030 -0.00043 2.07121 A39 2.18859 -0.00026 -0.00097 0.00018 -0.00076 2.18783 A40 2.17900 -0.00148 0.00247 -0.00802 -0.00555 2.17345 A41 2.06796 -0.00141 -0.00187 -0.00039 -0.00228 2.06568 A42 2.13684 0.00060 0.00324 -0.00355 -0.00032 2.13651 A43 2.06619 0.00084 -0.00183 0.00586 0.00402 2.07021 A44 2.18158 0.00062 0.00025 0.00074 0.00099 2.18256 A45 2.03291 -0.00054 0.00215 -0.00388 -0.00173 2.03118 A46 2.13485 0.00094 0.00374 -0.00545 -0.00170 2.13315 A47 1.94206 -0.00084 -0.00146 0.00022 -0.00124 1.94082 A48 1.94563 -0.00001 -0.00230 0.00413 0.00183 1.94746 A49 1.99131 0.00032 0.00184 -0.00228 -0.00044 1.99087 A50 2.19259 0.00011 -0.00004 0.00033 0.00029 2.19288 A51 2.09925 -0.00043 -0.00182 0.00192 0.00010 2.09935 A52 1.93100 0.00032 0.00208 -0.00275 -0.00068 1.93032 A53 2.10298 -0.00035 -0.00006 -0.00117 -0.00123 2.10174 A54 2.24919 0.00003 -0.00201 0.00395 0.00193 2.25113 A55 1.99722 -0.00009 -0.00150 0.00225 0.00074 1.99796 A56 2.07882 -0.00012 -0.00099 0.00146 0.00047 2.07929 A57 2.20713 0.00021 0.00248 -0.00371 -0.00123 2.20591 A58 2.11589 0.00017 0.00217 -0.00331 -0.00114 2.11475 A59 2.08773 -0.00009 -0.00092 0.00137 0.00046 2.08819 A60 2.07956 -0.00009 -0.00125 0.00193 0.00068 2.08025 A61 2.10642 0.00003 0.00083 -0.00135 -0.00052 2.10590 A62 2.10056 0.00001 -0.00152 0.00272 0.00120 2.10177 A63 2.07617 -0.00004 0.00068 -0.00136 -0.00068 2.07548 A64 2.08720 -0.00000 0.00143 -0.00251 -0.00108 2.08612 A65 2.10250 0.00000 0.00132 -0.00233 -0.00101 2.10150 A66 2.09348 0.00000 -0.00276 0.00484 0.00208 2.09556 A67 2.09985 -0.00002 -0.00311 0.00543 0.00232 2.10217 A68 2.09077 0.00009 0.00123 -0.00190 -0.00067 2.09009 A69 2.09256 -0.00007 0.00188 -0.00353 -0.00164 2.09092 A70 2.08767 -0.00003 0.00229 -0.00412 -0.00183 2.08584 A71 2.09275 0.00003 -0.00287 0.00515 0.00229 2.09504 A72 2.10276 -0.00000 0.00058 -0.00104 -0.00046 2.10231 A73 2.10564 0.00010 -0.00018 0.00061 0.00043 2.10607 A74 2.07795 -0.00003 -0.00229 0.00399 0.00170 2.07964 A75 2.09960 -0.00007 0.00247 -0.00460 -0.00212 2.09748 A76 3.14426 -0.00023 -0.00200 -0.00684 -0.00884 3.13542 A77 3.14162 -0.00000 0.00002 -0.00012 -0.00010 3.14152 D1 0.00386 0.00031 0.00462 0.00412 0.00875 0.01261 D2 3.13700 0.00018 0.00294 0.00095 0.00389 3.14089 D3 -0.00578 -0.00029 -0.00449 -0.00381 -0.00830 -0.01408 D4 3.12971 -0.00012 -0.00296 0.00000 -0.00297 3.12674 D5 -0.87345 0.00020 0.00334 -0.00651 -0.00317 -0.87663 D6 1.68816 -0.00076 0.00147 -0.01716 -0.01570 1.67246 D7 2.90574 -0.00022 0.00313 -0.01823 -0.01509 2.89065 D8 -0.00714 -0.00000 -0.00053 0.00127 0.00074 -0.00640 D9 3.13625 -0.00008 -0.00132 -0.00051 -0.00183 3.13442 D10 0.00286 0.00016 0.00291 0.00002 0.00293 0.00579 D11 -3.13055 -0.00004 0.00617 -0.01175 -0.00558 -3.13613 D12 -0.00599 0.00026 0.00372 0.00186 0.00560 -0.00039 D13 3.13144 0.00015 0.00196 0.00034 0.00230 3.13375 D14 0.00823 -0.00016 -0.00197 -0.00198 -0.00394 0.00429 D15 -3.13511 -0.00008 -0.00120 -0.00023 -0.00143 -3.13654 D16 0.00198 -0.00027 -0.00436 -0.00123 -0.00559 -0.00360 D17 3.13582 -0.00008 -0.00748 0.00995 0.00247 3.13830 D18 -3.13489 -0.00015 -0.00234 0.00049 -0.00184 -3.13673 D19 -0.00105 0.00005 -0.00546 0.01167 0.00622 0.00517 D20 -0.86226 0.00030 -0.00599 0.02358 0.01758 -0.84469 D21 -3.01554 0.00024 -0.00404 0.01754 0.01350 -3.00205 D22 1.19246 -0.00000 -0.00550 0.01811 0.01261 1.20507 D23 2.27418 0.00017 -0.00819 0.02171 0.01351 2.28770 D24 0.12090 0.00011 -0.00624 0.01567 0.00943 0.13034 D25 -1.95428 -0.00014 -0.00769 0.01624 0.00855 -1.94574 D26 -0.00078 -0.00024 -0.00338 -0.00319 -0.00657 -0.00734 D27 -3.13441 -0.00012 -0.00181 -0.00019 -0.00200 -3.13641 D28 -0.00390 0.00000 -0.00021 0.00014 -0.00008 -0.00398 D29 -3.14090 0.00009 0.00161 0.00129 0.00291 -3.13799 D30 1.21026 -0.00076 -0.01253 -0.02972 -0.04225 1.16801 D31 -1.30608 -0.00055 -0.01396 -0.01705 -0.03101 -1.33709 D32 -2.60912 -0.00036 -0.01394 -0.01707 -0.03099 -2.64011 D33 -2.96372 -0.00049 -0.01375 -0.02357 -0.03733 -3.00105 D34 0.80312 -0.00028 -0.01519 -0.01089 -0.02608 0.77704 D35 -0.49992 -0.00009 -0.01516 -0.01091 -0.02606 -0.52598 D36 -0.86215 -0.00035 -0.01189 -0.02548 -0.03738 -0.89953 D37 2.90469 -0.00014 -0.01332 -0.01281 -0.02614 2.87855 D38 1.60165 0.00004 -0.01330 -0.01283 -0.02612 1.57553 D39 -0.03906 -0.00009 -0.00602 0.00742 0.00138 -0.03769 D40 -2.55995 -0.00021 -0.00277 0.00390 0.00112 -2.55883 D41 2.46865 -0.00061 -0.00737 -0.00162 -0.00898 2.45968 D42 -0.05224 -0.00074 -0.00411 -0.00514 -0.00924 -0.06147 D43 0.07967 -0.00028 -0.00323 0.00317 -0.00006 0.07962 D44 2.66265 -0.00018 -0.00367 0.00636 0.00270 2.66535 D45 -2.37674 -0.00064 -0.00118 -0.01043 -0.01162 -2.38836 D46 0.20624 -0.00054 -0.00162 -0.00724 -0.00887 0.19738 D47 -2.90138 0.00031 0.00383 -0.00107 0.00276 -2.89863 D48 0.25492 0.00024 0.00454 -0.00408 0.00046 0.25538 D49 -0.30889 -0.00002 -0.00071 0.00286 0.00216 -0.30674 D50 2.84741 -0.00008 0.00000 -0.00015 -0.00014 2.84726 D51 2.25957 0.00002 0.00115 0.00222 0.00337 2.26294 D52 -0.86731 -0.00004 0.00186 -0.00079 0.00107 -0.86624 D53 0.11547 -0.00007 -0.00075 -0.00868 -0.00943 0.10605 D54 3.09402 0.00020 -0.00346 0.00370 0.00024 3.09426 D55 -2.43533 -0.00017 0.00221 -0.01191 -0.00969 -2.44502 D56 0.54322 0.00010 -0.00050 0.00047 -0.00002 0.54320 D57 1.29186 -0.00037 -0.00117 -0.01068 -0.01185 1.28001 D58 -2.01278 -0.00009 -0.00388 0.00170 -0.00218 -2.01496 D59 -0.18910 0.00013 0.00203 -0.00420 -0.00217 -0.19127 D60 -2.55109 0.00012 0.00332 -0.00492 -0.00161 -2.55270 D61 2.32333 0.00046 0.00506 -0.00515 -0.00008 2.32325 D62 -0.03866 0.00045 0.00635 -0.00588 0.00047 -0.03819 D63 3.13424 0.00005 0.00359 -0.00462 -0.00104 3.13321 D64 -0.20437 0.00011 0.00104 -0.00051 0.00053 -0.20384 D65 -0.02218 0.00012 0.00288 -0.00160 0.00128 -0.02090 D66 2.92239 0.00018 0.00034 0.00251 0.00285 2.92523 D67 -2.81344 -0.00015 -0.00288 0.00004 -0.00284 -2.81628 D68 0.54113 -0.00006 0.00555 -0.01267 -0.00713 0.53400 D69 0.52080 -0.00016 -0.00043 -0.00378 -0.00421 0.51659 D70 -2.40781 -0.00008 0.00800 -0.01649 -0.00850 -2.41631 D71 -0.28796 0.00017 -0.00077 0.00697 0.00621 -0.28175 D72 2.62417 0.00010 -0.00980 0.02072 0.01091 2.63508 D73 2.71692 0.00008 -0.00211 0.00820 0.00611 2.72303 D74 -0.25482 -0.00001 0.00127 -0.00506 -0.00380 -0.25862 D75 -0.15652 0.00001 0.00083 0.00862 0.00946 -0.14707 D76 2.97614 -0.00012 -0.00093 0.00524 0.00432 2.98046 D77 1.15944 0.00039 0.00103 0.00850 0.00953 1.16897 D78 -1.99109 0.00026 -0.00073 0.00512 0.00440 -1.98670 D79 -2.76314 0.00008 0.00008 0.00770 0.00778 -2.75537 D80 0.36952 -0.00006 -0.00168 0.00433 0.00264 0.37216 D81 0.00674 0.00023 0.00369 0.00295 0.00664 0.01338 D82 -3.13984 0.00013 0.00169 0.00171 0.00340 -3.13643 D83 -3.12810 0.00004 0.00200 -0.00124 0.00075 -3.12735 D84 0.00851 -0.00006 -0.00000 -0.00248 -0.00249 0.00602 D85 -3.01358 -0.00006 -0.00073 -0.00143 -0.00216 -3.01575 D86 0.12865 -0.00005 -0.00065 -0.00123 -0.00188 0.12677 D87 0.13321 0.00004 0.00135 -0.00014 0.00121 0.13442 D88 -3.00774 0.00005 0.00143 0.00006 0.00149 -3.00625 D89 -3.13381 0.00001 -0.00029 0.00081 0.00052 -3.13329 D90 0.01678 0.00001 0.00049 -0.00050 -0.00000 0.01678 D91 0.00715 -0.00000 -0.00037 0.00061 0.00024 0.00739 D92 -3.12545 0.00000 0.00042 -0.00070 -0.00028 -3.12573 D93 3.13547 -0.00001 0.00005 -0.00054 -0.00050 3.13497 D94 -0.00499 -0.00001 -0.00003 -0.00018 -0.00021 -0.00520 D95 -0.00549 -0.00000 0.00012 -0.00035 -0.00023 -0.00572 D96 3.13723 0.00000 0.00004 0.00002 0.00006 3.13729 D97 -0.00377 0.00000 0.00020 -0.00026 -0.00006 -0.00383 D98 -3.14094 0.00000 0.00060 -0.00097 -0.00038 -3.14132 D99 3.12895 0.00000 -0.00059 0.00105 0.00046 3.12941 D100 -0.00822 0.00000 -0.00019 0.00034 0.00015 -0.00807 D101 -0.00133 0.00000 0.00022 -0.00035 -0.00013 -0.00146 D102 -3.14017 -0.00000 -0.00002 -0.00010 -0.00012 -3.14029 D103 3.13586 0.00000 -0.00016 0.00034 0.00017 3.13604 D104 -0.00297 -0.00000 -0.00040 0.00059 0.00018 -0.00279 D105 0.00296 -0.00001 -0.00047 0.00062 0.00015 0.00310 D106 -3.14015 -0.00000 -0.00025 0.00042 0.00017 -3.13998 D107 -3.14139 -0.00000 -0.00023 0.00037 0.00014 -3.14126 D108 -0.00131 0.00000 -0.00001 0.00017 0.00016 -0.00116 D109 0.00050 0.00001 0.00030 -0.00026 0.00003 0.00053 D110 3.14095 0.00000 0.00037 -0.00063 -0.00026 3.14069 D111 -3.13957 0.00000 0.00008 -0.00007 0.00001 -3.13956 D112 0.00087 -0.00000 0.00016 -0.00043 -0.00028 0.00060 Item Value Threshold Converged? Maximum Force 0.001786 0.000002 NO RMS Force 0.000438 0.000001 NO Maximum Displacement 0.169830 0.000006 NO RMS Displacement 0.028451 0.000004 NO Predicted change in Energy=-1.330481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583418 5.348992 7.259390 2 9 0 -1.133148 7.958084 3.828708 3 9 0 3.857970 9.641527 3.816992 4 8 0 3.102068 5.657335 4.892635 5 1 0 3.274888 5.407970 3.964700 6 7 0 5.306618 7.353106 0.957779 7 7 0 4.418272 5.985664 2.507876 8 7 0 4.974391 7.066713 3.096806 9 7 0 2.039772 7.563633 8.472934 10 7 0 -0.338203 9.344500 15.488620 11 6 0 4.639281 6.202957 1.224319 12 6 0 5.496064 7.871428 2.160100 13 6 0 4.930277 7.210331 4.543958 14 6 0 3.523603 6.962213 5.052654 15 6 0 2.405888 8.032364 4.905148 16 6 0 1.047455 7.538686 4.565316 17 6 0 0.095333 8.393528 4.147857 18 6 0 0.323178 9.826816 4.275213 19 6 0 1.611160 10.199824 4.204154 20 6 0 2.643901 9.373044 4.339231 21 6 0 3.045355 7.615881 6.281686 22 6 0 2.262484 6.953411 7.345963 23 6 0 0.955838 5.557234 8.840583 24 6 0 1.300344 6.784447 9.337398 25 6 0 0.948924 7.320897 10.665901 26 6 0 0.330522 6.516125 11.632861 27 6 0 -0.003829 7.033486 12.873798 28 6 0 0.284432 8.373201 13.163566 29 6 0 0.907153 9.186712 12.210378 30 6 0 1.235257 8.658404 10.971300 31 6 0 -0.058855 8.914575 14.450035 32 1 0 4.307392 5.510246 0.464738 33 1 0 5.991689 8.800890 2.399321 34 1 0 0.825590 6.483634 4.667652 35 1 0 -0.497646 10.458271 4.608975 36 1 0 3.669702 8.408873 6.680268 37 1 0 0.376235 4.773942 9.306480 38 1 0 0.113237 5.474785 11.423157 39 1 0 -0.481666 6.407455 13.618541 40 1 0 1.128560 10.222348 12.442237 41 1 0 1.716731 9.278616 10.225164 42 1 0 5.298746 8.200232 4.801507 43 1 0 5.576615 6.453616 4.995100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.094769 0.000000 3 F 5.953952 5.267388 0.000000 4 O 2.828940 4.935832 4.195496 0.000000 5 H 3.703989 5.094346 4.276074 0.976275 0.000000 6 N 7.588741 7.076639 3.938344 4.818586 4.117408 7 N 5.569437 6.037657 3.923400 2.743587 1.939946 8 N 5.637053 6.215485 2.897366 2.952447 2.528434 9 N 2.566239 5.638425 5.413066 4.192969 5.147482 10 N 9.347563 11.768926 12.406570 11.734801 12.702418 11 C 6.818331 6.571473 4.376776 4.014632 3.162793 12 C 6.904654 6.836535 2.926072 4.254430 3.776086 13 C 4.694637 6.151084 2.754821 2.423988 2.514827 14 C 3.352087 4.916821 2.969408 1.380582 1.913419 15 C 3.663249 3.699867 2.425290 2.474992 2.920111 16 C 3.512841 2.339555 3.589001 2.805004 3.140406 17 C 4.600569 1.341876 3.977991 4.133026 4.365396 18 C 5.526701 2.410894 3.569182 5.048565 5.323083 19 C 5.732871 3.563367 2.347285 4.830219 5.078109 20 C 5.083793 4.065568 1.348622 3.784530 4.032398 21 C 2.869138 4.857375 3.292157 2.401787 3.208735 22 C 1.744358 4.991069 4.714359 2.898885 3.853089 23 C 1.713882 5.936904 7.095089 4.494732 5.401343 24 C 2.541413 6.135549 6.721550 4.926713 5.887223 25 C 3.986893 7.175530 7.794577 6.382325 7.346802 26 C 4.696722 8.070091 9.126820 7.338231 8.288426 27 C 6.072764 9.162090 10.185338 8.674062 9.631424 28 C 6.759623 9.451001 10.086490 9.150044 10.117044 29 C 6.300613 8.713480 8.908597 8.415671 9.374235 30 C 4.985149 7.557540 7.683052 7.031470 7.988609 31 C 8.192425 10.718281 11.354804 10.580404 11.547830 32 H 7.322112 6.848918 5.339202 4.591373 3.650514 33 H 7.414089 7.315516 2.696149 4.944539 4.619883 34 H 2.928962 2.591232 4.459960 2.432229 2.765910 35 H 6.120478 2.695109 4.501744 6.007278 6.336611 36 H 3.748444 5.603746 3.123016 3.329985 4.066399 37 H 2.445108 6.513293 8.120982 5.262374 6.110548 38 H 4.417489 8.086773 9.446614 7.184299 8.101178 39 H 6.769322 9.933263 11.196519 9.462942 10.407080 40 H 7.128702 9.188857 9.065422 9.040496 9.982665 41 H 4.924991 7.126027 6.766187 6.593080 7.523508 42 H 5.289085 6.509550 2.263280 3.361552 3.548658 43 H 4.721528 6.974583 3.808471 2.601528 2.730027 6 7 8 9 10 6 N 0.000000 7 N 2.249857 0.000000 8 N 2.183536 1.350843 0.000000 9 N 8.197204 6.612804 6.145053 0.000000 10 N 15.715438 14.226931 13.673661 7.618799 0.000000 11 C 1.356180 1.320447 2.089159 7.819931 15.430973 12 C 1.322922 2.199703 1.340570 7.203650 14.623887 13 C 3.608697 2.430554 1.454930 4.890470 12.332769 14 C 4.483295 2.868794 2.437426 3.776477 11.379729 15 C 4.945437 3.739731 3.286303 3.617022 11.011885 16 C 5.584732 4.243506 4.219017 4.031723 11.157938 17 C 6.198110 5.212979 5.164335 4.814131 11.388819 18 C 6.477599 5.886232 5.535395 5.068486 11.243244 19 C 5.683235 5.340073 4.727994 5.035444 11.483500 20 C 4.754412 4.239883 3.506276 4.552630 11.541344 21 C 5.790193 4.334069 3.763804 2.411535 9.960132 22 C 7.087694 5.384333 5.042084 1.300783 8.876020 23 C 9.181124 7.230157 7.170653 2.309916 7.759789 24 C 9.305461 7.549960 7.247294 1.378833 6.861213 25 C 10.641342 8.965077 8.576724 2.461295 5.386119 26 C 11.807601 10.012814 9.733083 3.742185 4.828434 27 C 13.049694 11.318359 10.971479 4.881082 3.505693 28 C 13.237982 11.676160 11.182231 5.073327 2.595567 29 C 12.220409 10.803390 10.202648 4.229149 3.510367 30 C 10.888085 9.428928 8.861279 2.843871 4.832461 31 C 14.603679 13.085807 12.555635 6.477269 1.158244 32 H 2.153527 2.100649 3.129738 8.572614 16.186416 33 H 2.154865 3.226907 2.128086 7.351002 14.549666 34 H 5.882070 4.221370 4.474381 4.137730 11.253103 35 H 7.527467 6.970300 6.613056 5.454135 10.937668 36 H 6.044916 4.882741 4.042871 2.566078 9.722436 37 H 10.033024 8.001709 8.059770 3.353287 7.721352 38 H 11.833149 9.913453 9.772061 4.096173 5.630851 39 H 13.953257 12.150481 11.870556 5.845654 3.484826 40 H 12.553146 11.289962 10.587045 4.863582 3.493202 41 H 10.123206 8.814670 8.143608 2.473021 5.650757 42 H 3.935978 3.307612 2.072698 4.950309 12.136677 43 H 4.145110 2.783348 2.083766 5.082985 12.387746 11 12 13 14 15 11 C 0.000000 12 C 2.096082 0.000000 13 C 3.481305 2.537705 0.000000 14 C 4.059231 3.617201 1.516267 0.000000 15 C 4.677957 4.136469 2.679316 1.554434 0.000000 16 C 5.084059 5.068126 3.896739 2.588653 1.484771 17 C 5.830365 5.778552 4.993349 3.823658 2.458170 18 C 6.408515 5.920811 5.305053 4.364984 2.820383 19 C 5.833000 4.969111 4.479852 3.854804 2.412648 20 C 4.871722 3.890797 3.153848 2.663636 1.474563 21 C 5.487615 4.801952 2.595592 1.471911 1.573922 22 C 6.609605 6.179965 3.877416 2.617206 2.672505 23 C 8.484821 8.402261 6.081930 4.787044 4.869964 24 C 8.792536 8.384461 6.027840 4.830477 4.735436 25 C 10.198628 9.660653 7.303532 6.185966 5.984580 26 C 11.269483 10.874414 8.478928 7.327612 7.201961 27 C 12.568159 12.072046 9.683125 8.580103 8.384740 28 C 12.892646 12.185613 9.860719 8.847035 8.533359 29 C 11.980196 11.126373 8.880631 7.938969 7.546198 30 C 10.612269 9.818913 7.553861 6.568407 6.209710 31 C 14.294927 13.527298 11.221686 10.244828 9.897379 32 H 1.080260 3.140441 4.462993 4.875603 5.449224 33 H 3.155771 1.080171 2.873316 4.063540 4.441595 34 H 5.145830 5.479700 4.170353 2.767045 2.225379 35 H 7.480082 6.972324 6.325795 5.346935 3.795162 36 H 5.964355 4.904728 2.754881 2.182498 2.211342 37 H 9.248621 9.320827 7.025447 5.726212 5.840251 38 H 11.181754 10.978294 8.575510 7.377422 7.367625 39 H 13.412035 13.006627 10.596310 9.472295 9.322098 40 H 12.422655 11.415965 9.268663 8.424408 7.952063 41 H 9.950689 9.017140 6.846955 5.948561 5.507327 42 H 4.149732 2.669097 1.087201 2.178738 2.899577 43 H 3.893612 3.170789 1.092656 2.115855 3.543168 16 17 18 19 20 16 C 0.000000 17 C 1.345944 0.000000 18 C 2.417494 1.456862 0.000000 19 C 2.744058 2.358730 1.342789 0.000000 20 C 2.442258 2.737019 2.365537 1.329798 0.000000 21 C 2.635050 3.722982 4.040349 3.612453 2.649890 22 C 3.090443 4.122908 4.631077 4.564470 3.878214 23 C 4.713008 5.550379 6.282689 6.593903 6.137762 24 C 4.837932 5.565297 5.986366 6.173459 5.786851 25 C 6.105266 6.660635 6.892901 7.104995 6.863746 26 C 7.177034 7.720443 8.068191 8.390194 8.167665 27 C 8.389952 8.831851 9.046839 9.369985 9.237036 28 C 8.672285 9.017715 9.006515 9.239471 9.188888 29 C 7.821934 8.142017 7.982330 8.100719 8.062628 30 C 6.505818 6.923075 6.858182 6.950651 6.817575 31 C 10.041148 10.316498 10.222775 10.460348 10.475850 32 H 5.617517 6.294452 7.001890 6.576096 5.718401 33 H 5.543477 6.163630 6.058343 4.939987 3.911304 34 H 1.082974 2.109777 3.403424 3.826489 3.429695 35 H 3.303516 2.197138 1.088064 2.162808 3.334635 36 H 3.479429 4.380577 4.358220 3.684595 2.731730 37 H 5.529284 6.308067 7.130778 7.549766 7.139161 38 H 7.222356 7.838965 8.371221 8.756926 8.472466 39 H 9.250880 9.693878 9.981863 10.363043 10.230810 40 H 8.321929 8.556219 8.216165 8.252237 8.287115 41 H 5.958957 6.351848 6.135506 6.091989 5.959259 42 H 4.308933 5.247870 5.261088 4.237156 2.938944 43 H 4.677112 5.875843 6.284530 5.512214 4.189754 21 22 23 24 25 21 C 0.000000 22 C 1.477985 0.000000 23 C 3.892565 2.427039 0.000000 24 C 3.615760 2.218124 1.368050 0.000000 25 C 4.868612 3.589217 2.538177 1.475194 0.000000 26 C 6.100399 4.722414 3.017832 2.506333 1.401817 27 C 7.286471 5.974910 4.400808 3.777435 2.421808 28 C 7.453624 6.306584 5.202753 4.265652 2.790560 29 C 6.495292 5.521512 4.952878 3.765567 2.422482 30 C 5.133790 4.135852 3.772968 2.487085 1.401493 31 C 8.834289 7.726747 6.615686 5.702976 4.227895 32 H 6.313740 7.322269 9.021634 9.454629 10.891349 33 H 5.015764 6.464473 8.796076 8.614619 9.795724 34 H 2.968913 3.075501 4.276509 4.703446 6.057657 35 H 4.840454 5.233877 6.636209 6.252018 6.972950 36 H 1.085132 2.131146 4.490419 3.913177 4.946878 37 H 4.934593 3.485922 1.080069 2.212932 2.943294 38 H 6.294151 4.840362 2.717805 2.734014 2.163316 39 H 8.229801 6.868309 5.061441 4.652513 3.405737 40 H 6.958460 6.159849 5.896188 4.635590 3.406766 41 H 4.481178 3.740886 4.042859 2.679998 2.148591 42 H 2.758653 4.153036 6.493106 6.210151 7.354271 43 H 3.068133 4.093875 6.078060 6.103400 7.370596 26 27 28 29 30 26 C 0.000000 27 C 1.385416 0.000000 28 C 2.407055 1.400677 0.000000 29 C 2.792502 2.430308 1.399339 0.000000 30 C 2.417761 2.791987 2.406541 1.386389 0.000000 31 C 3.720302 2.454800 1.437336 2.454240 3.720476 32 H 11.897657 13.224661 13.625012 12.768637 11.390205 33 H 11.069202 12.197730 12.191172 11.057044 9.804222 34 H 6.982857 8.266263 8.720314 8.012865 6.680826 35 H 8.096996 8.959927 8.839694 7.834006 6.835324 36 H 6.265844 7.331189 7.313993 6.230476 4.939813 37 H 2.906775 4.239782 5.276383 5.309147 4.312609 38 H 1.084240 2.132514 3.385137 3.876651 3.405662 39 H 2.148112 1.083922 2.158256 3.411160 3.875885 40 H 3.876602 3.411361 2.156898 1.084122 2.149641 41 H 3.396254 3.875074 3.391970 2.145912 1.083143 42 H 8.613180 9.728334 9.751785 8.668945 7.401906 43 H 8.460808 9.672202 9.920476 9.018533 7.708661 31 32 33 34 35 31 C 0.000000 32 H 15.041346 0.000000 33 H 13.484870 4.172266 0.000000 34 H 10.118633 5.543908 6.099474 0.000000 35 H 9.971057 8.046493 7.052726 4.189527 0.000000 36 H 8.632911 6.887778 4.885878 3.980721 5.084985 37 H 6.617425 9.704253 9.770286 4.964241 7.425753 38 H 4.585168 11.733675 11.271592 6.867464 8.464123 39 H 2.675034 14.027209 13.172083 9.046167 9.878342 40 H 2.674224 13.257803 11.248588 8.632146 8.003761 41 H 4.597256 10.778593 8.930135 6.284266 6.151149 42 H 11.059307 5.198689 2.571275 4.793094 6.223662 43 H 11.278769 4.798442 3.524209 4.762390 7.285808 36 37 38 39 40 36 H 0.000000 37 H 5.563869 0.000000 38 H 6.614553 2.245144 0.000000 39 H 8.329416 4.690227 2.458352 0.000000 40 H 6.553349 6.331200 4.960721 4.304640 0.000000 41 H 4.139667 4.788842 4.298315 4.958984 2.480319 42 H 2.495407 7.501025 8.841030 10.694265 8.936451 43 H 3.209226 6.960838 8.492734 10.538911 9.457715 41 42 43 41 H 0.000000 42 H 6.588612 0.000000 43 H 7.087518 1.779145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254133 0.0636589 0.0616864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0106302268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.007477 0.012012 -0.007301 Rot= 1.000000 -0.000328 0.000215 0.000555 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3320 2666. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2240 2147. Error on total polarization charges = 0.00982 SCF Done: E(RM062X) = -1754.22306475 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042302 -0.000190895 -0.000695596 2 9 0.000207935 0.000018079 0.000231384 3 9 0.000333058 -0.000134257 -0.000450897 4 8 -0.000107293 0.000878111 0.003190320 5 1 0.000553239 -0.000521592 -0.001715413 6 7 0.000047559 -0.000143639 -0.000280191 7 7 0.000430999 0.000279402 -0.000415548 8 7 -0.000557674 0.000014196 0.000829546 9 7 -0.000436159 -0.000252830 0.000182631 10 7 0.000221286 0.000031038 -0.000536154 11 6 0.000780104 0.001845495 0.000173556 12 6 -0.000490143 -0.001372382 -0.001024906 13 6 -0.000147014 -0.000682869 0.000368843 14 6 -0.000723045 -0.001054314 -0.000260917 15 6 -0.000568182 0.001477520 -0.000656857 16 6 0.000010652 -0.000440526 0.000045244 17 6 -0.000107361 0.000637851 -0.000047518 18 6 0.000158085 -0.001387325 -0.000401646 19 6 0.000102050 0.001641969 -0.000014448 20 6 -0.000411162 -0.000945215 0.000605165 21 6 0.000296477 -0.000656775 0.000310472 22 6 -0.000198114 -0.000463250 0.000633084 23 6 0.000620389 0.000387971 -0.000232749 24 6 0.000173399 0.000576704 -0.000095821 25 6 0.000056587 0.000235549 0.000006534 26 6 0.000240043 0.000595454 -0.000251413 27 6 0.000207572 0.000551451 -0.000179034 28 6 0.000092026 0.000162050 -0.000012457 29 6 -0.000270972 -0.000669179 0.000149026 30 6 -0.000080163 -0.000698857 -0.000289616 31 6 -0.000480953 -0.000118654 0.001115112 32 1 0.000046131 0.000087879 -0.000108865 33 1 -0.000057555 0.000193934 -0.000154064 34 1 -0.000104993 0.000033645 0.000010546 35 1 -0.000014422 0.000102544 0.000026480 36 1 -0.000003556 0.000293921 0.000064083 37 1 -0.000004896 -0.000025621 -0.000025091 38 1 0.000033630 -0.000159714 -0.000121922 39 1 -0.000026007 0.000122529 0.000200374 40 1 -0.000059728 0.000015559 0.000163473 41 1 0.000096314 -0.000072474 -0.000295541 42 1 -0.000245478 0.000072091 -0.000182766 43 1 0.000429632 -0.000264576 0.000143557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190320 RMS 0.000580947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345854 RMS 0.000462214 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.52D-05 DEPred=-1.33D-04 R= 1.89D-01 Trust test= 1.89D-01 RLast= 1.14D-01 DXMaxT set to 3.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00757 0.00998 0.01053 0.01103 0.01206 Eigenvalues --- 0.01430 0.01554 0.01574 0.01575 0.01641 Eigenvalues --- 0.01714 0.01782 0.01789 0.01842 0.01947 Eigenvalues --- 0.02040 0.02091 0.02095 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02190 0.02206 Eigenvalues --- 0.02211 0.02213 0.02315 0.02380 0.02442 Eigenvalues --- 0.02492 0.02512 0.02545 0.02568 0.02682 Eigenvalues --- 0.02772 0.03002 0.04494 0.04996 0.05299 Eigenvalues --- 0.06175 0.09157 0.09235 0.10986 0.12399 Eigenvalues --- 0.12903 0.15698 0.15872 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16165 0.17945 0.18561 0.20493 0.20919 Eigenvalues --- 0.22019 0.22618 0.22753 0.23036 0.23183 Eigenvalues --- 0.23489 0.23804 0.24109 0.24459 0.24555 Eigenvalues --- 0.24632 0.24939 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28930 0.30158 0.30393 0.31151 Eigenvalues --- 0.31449 0.32682 0.33468 0.34163 0.34562 Eigenvalues --- 0.34898 0.34982 0.35048 0.35224 0.35299 Eigenvalues --- 0.35392 0.35435 0.35451 0.35493 0.35628 Eigenvalues --- 0.35828 0.35936 0.35959 0.35979 0.38258 Eigenvalues --- 0.39971 0.41881 0.42497 0.45654 0.46083 Eigenvalues --- 0.46638 0.47111 0.47861 0.48382 0.48782 Eigenvalues --- 0.49491 0.50336 0.52114 0.53219 0.54178 Eigenvalues --- 0.55189 0.55941 0.57177 0.58659 0.61347 Eigenvalues --- 0.63977 0.64551 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.98986555D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70835 0.60326 -0.31162 Iteration 1 RMS(Cart)= 0.02042910 RMS(Int)= 0.00010580 Iteration 2 RMS(Cart)= 0.00022337 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29636 -0.00025 0.00004 -0.00031 -0.00028 3.29608 R2 3.23877 0.00014 -0.00025 0.00031 0.00006 3.23883 R3 2.53578 -0.00025 0.00062 -0.00040 0.00023 2.53601 R4 2.54853 0.00045 -0.00036 0.00032 -0.00004 2.54848 R5 1.84489 0.00186 -0.00097 0.00161 0.00064 1.84554 R6 2.60892 -0.00064 0.00025 -0.00082 -0.00057 2.60836 R7 2.56281 -0.00134 0.00062 -0.00123 -0.00062 2.56219 R8 2.49996 -0.00084 0.00145 -0.00175 -0.00030 2.49966 R9 2.55272 -0.00054 0.00090 -0.00161 -0.00071 2.55201 R10 2.49528 0.00062 -0.00033 0.00067 0.00034 2.49562 R11 2.53331 0.00068 -0.00086 0.00107 0.00021 2.53352 R12 2.74942 0.00089 0.00067 0.00008 0.00075 2.75017 R13 2.45812 -0.00025 0.00028 -0.00025 0.00003 2.45815 R14 2.60562 -0.00100 0.00093 -0.00163 -0.00071 2.60491 R15 2.18876 -0.00052 0.00020 -0.00027 -0.00007 2.18869 R16 2.04139 0.00001 0.00007 -0.00015 -0.00008 2.04132 R17 2.04123 0.00010 -0.00007 0.00011 0.00004 2.04127 R18 2.86533 0.00044 0.00075 -0.00066 0.00009 2.86542 R19 2.05451 -0.00006 -0.00066 0.00073 0.00006 2.05458 R20 2.06482 0.00050 -0.00050 0.00086 0.00037 2.06519 R21 2.93746 0.00024 0.00145 -0.00059 0.00086 2.93832 R22 2.78151 -0.00015 -0.00075 0.00044 -0.00031 2.78119 R23 2.80581 -0.00008 -0.00033 -0.00004 -0.00038 2.80543 R24 2.78652 -0.00024 0.00061 -0.00161 -0.00101 2.78551 R25 2.97428 0.00073 -0.00019 0.00110 0.00090 2.97518 R26 2.54347 -0.00004 0.00005 -0.00009 -0.00004 2.54342 R27 2.04652 -0.00001 0.00005 -0.00012 -0.00007 2.04645 R28 2.75307 -0.00045 -0.00037 -0.00014 -0.00050 2.75257 R29 2.53750 0.00024 0.00036 0.00021 0.00057 2.53808 R30 2.05614 0.00008 -0.00008 0.00011 0.00003 2.05617 R31 2.51295 0.00046 0.00040 0.00028 0.00067 2.51363 R32 2.79299 -0.00030 0.00003 -0.00027 -0.00024 2.79275 R33 2.05060 0.00024 -0.00023 0.00037 0.00014 2.05074 R34 2.58524 0.00011 -0.00004 0.00015 0.00011 2.58535 R35 2.04103 0.00001 -0.00000 -0.00004 -0.00005 2.04099 R36 2.78771 -0.00005 0.00010 -0.00008 0.00002 2.78773 R37 2.64905 -0.00041 0.00043 -0.00064 -0.00021 2.64884 R38 2.64844 -0.00078 0.00069 -0.00127 -0.00058 2.64785 R39 2.61806 0.00037 -0.00032 0.00064 0.00032 2.61838 R40 2.04892 0.00017 -0.00023 0.00030 0.00006 2.04898 R41 2.64690 -0.00054 0.00048 -0.00086 -0.00038 2.64651 R42 2.04832 0.00008 -0.00012 0.00013 0.00001 2.04832 R43 2.64437 -0.00027 0.00026 -0.00045 -0.00019 2.64418 R44 2.71617 0.00055 -0.00056 0.00097 0.00041 2.71658 R45 2.61990 0.00055 -0.00042 0.00086 0.00044 2.62034 R46 2.04869 0.00004 -0.00009 0.00005 -0.00004 2.04866 R47 2.04684 0.00021 -0.00026 0.00041 0.00016 2.04700 A1 1.55580 -0.00077 0.00127 -0.00218 -0.00091 1.55489 A2 1.87291 -0.00006 0.00192 -0.00247 -0.00055 1.87236 A3 1.79684 -0.00084 0.00259 -0.00469 -0.00210 1.79475 A4 1.79589 -0.00011 0.00244 -0.00315 -0.00071 1.79518 A5 1.91342 -0.00108 -0.00033 -0.00040 -0.00073 1.91269 A6 2.09457 0.00235 0.00160 0.00082 0.00242 2.09699 A7 2.27516 -0.00127 -0.00126 -0.00044 -0.00169 2.27346 A8 1.94969 -0.00008 0.00011 -0.00043 -0.00032 1.94937 A9 1.99651 0.00081 -0.00327 0.00506 0.00179 1.99830 A10 2.16134 -0.00055 0.00199 -0.00314 -0.00115 2.16019 A11 2.12534 -0.00026 0.00128 -0.00192 -0.00064 2.12470 A12 1.92210 0.00122 -0.00143 0.00317 0.00173 1.92383 A13 2.21946 -0.00078 0.00151 -0.00272 -0.00122 2.21824 A14 2.14163 -0.00043 -0.00006 -0.00045 -0.00051 2.14111 A15 1.92375 0.00231 0.00035 0.00252 0.00287 1.92663 A16 1.89149 -0.00144 -0.00090 -0.00317 -0.00406 1.88743 A17 1.90115 -0.00003 0.00124 0.00139 0.00262 1.90377 A18 1.96485 -0.00088 0.00026 -0.00309 -0.00283 1.96202 A19 1.87227 -0.00027 0.00017 0.00155 0.00171 1.87398 A20 1.90951 0.00035 -0.00109 0.00101 -0.00007 1.90944 A21 1.98127 0.00074 0.00105 0.00065 0.00172 1.98299 A22 2.00441 0.00038 -0.00287 0.00510 0.00224 2.00665 A23 2.00129 -0.00029 0.00013 -0.00145 -0.00131 1.99998 A24 2.12068 -0.00086 0.00402 -0.00646 -0.00244 2.11823 A25 2.10470 -0.00058 -0.00297 0.00157 -0.00141 2.10329 A26 2.03832 0.00015 -0.00075 0.00174 0.00098 2.03930 A27 2.14873 -0.00019 0.00271 -0.00509 -0.00238 2.14635 A28 1.94136 0.00006 -0.00074 0.00129 0.00054 1.94190 A29 2.07591 -0.00005 -0.00172 0.00160 -0.00012 2.07579 A30 2.10675 0.00013 0.00127 -0.00041 0.00086 2.10762 A31 2.10252 -0.00031 0.00073 -0.00157 -0.00084 2.10168 A32 2.08257 0.00026 -0.00075 0.00139 0.00064 2.08322 A33 2.09802 0.00005 0.00001 0.00018 0.00019 2.09821 A34 2.11214 -0.00023 0.00035 -0.00099 -0.00065 2.11149 A35 2.07513 -0.00002 0.00011 -0.00023 -0.00013 2.07500 A36 2.07956 0.00025 -0.00027 0.00093 0.00067 2.08023 A37 2.00278 0.00056 -0.00055 0.00191 0.00135 2.00414 A38 2.07121 -0.00020 0.00057 -0.00101 -0.00047 2.07074 A39 2.18783 -0.00035 0.00079 -0.00164 -0.00087 2.18696 A40 2.17345 -0.00107 0.00017 -0.00243 -0.00225 2.17120 A41 2.06568 -0.00044 0.00176 -0.00311 -0.00135 2.06433 A42 2.13651 -0.00017 -0.00180 0.00154 -0.00027 2.13624 A43 2.07021 0.00059 -0.00010 0.00144 0.00134 2.07155 A44 2.18256 0.00011 -0.00043 0.00029 -0.00014 2.18243 A45 2.03118 -0.00016 -0.00075 0.00117 0.00041 2.03159 A46 2.13315 0.00043 -0.00170 0.00191 0.00021 2.13336 A47 1.94082 -0.00047 0.00122 -0.00240 -0.00118 1.93964 A48 1.94746 0.00006 0.00081 -0.00059 0.00022 1.94768 A49 1.99087 0.00065 -0.00095 0.00182 0.00087 1.99174 A50 2.19288 -0.00028 -0.00006 -0.00023 -0.00029 2.19259 A51 2.09935 -0.00037 0.00103 -0.00162 -0.00058 2.09877 A52 1.93032 0.00049 -0.00102 0.00175 0.00074 1.93106 A53 2.10174 -0.00028 0.00039 -0.00109 -0.00069 2.10105 A54 2.25113 -0.00021 0.00061 -0.00066 -0.00005 2.25108 A55 1.99796 -0.00028 0.00066 -0.00104 -0.00038 1.99759 A56 2.07929 -0.00018 0.00044 -0.00062 -0.00017 2.07911 A57 2.20591 0.00046 -0.00110 0.00164 0.00055 2.20645 A58 2.11475 0.00039 -0.00094 0.00138 0.00044 2.11519 A59 2.08819 -0.00014 0.00041 -0.00054 -0.00013 2.08806 A60 2.08025 -0.00025 0.00053 -0.00084 -0.00031 2.07994 A61 2.10590 0.00021 -0.00033 0.00055 0.00022 2.10612 A62 2.10177 -0.00021 0.00054 -0.00076 -0.00022 2.10155 A63 2.07548 0.00001 -0.00020 0.00020 -0.00000 2.07548 A64 2.08612 0.00022 -0.00052 0.00071 0.00019 2.08631 A65 2.10150 0.00012 -0.00048 0.00068 0.00020 2.10170 A66 2.09556 -0.00034 0.00101 -0.00139 -0.00039 2.09517 A67 2.10217 -0.00056 0.00115 -0.00164 -0.00049 2.10168 A68 2.09009 0.00012 -0.00052 0.00063 0.00011 2.09020 A69 2.09092 0.00045 -0.00062 0.00101 0.00038 2.09131 A70 2.08584 0.00037 -0.00080 0.00112 0.00032 2.08616 A71 2.09504 -0.00036 0.00101 -0.00137 -0.00036 2.09468 A72 2.10231 -0.00001 -0.00021 0.00024 0.00003 2.10234 A73 2.10607 0.00001 -0.00002 0.00009 0.00007 2.10614 A74 2.07964 -0.00026 0.00085 -0.00117 -0.00032 2.07932 A75 2.09748 0.00024 -0.00083 0.00108 0.00025 2.09773 A76 3.13542 0.00056 0.00375 0.00560 0.00935 3.14477 A77 3.14152 0.00000 0.00002 0.00000 0.00002 3.14154 D1 0.01261 -0.00015 -0.00526 0.00475 -0.00050 0.01210 D2 3.14089 -0.00011 -0.00286 0.00215 -0.00070 3.14019 D3 -0.01408 0.00014 0.00504 -0.00448 0.00056 -0.01352 D4 3.12674 0.00003 0.00260 -0.00268 -0.00008 3.12667 D5 -0.87663 -0.00002 -0.00103 -0.00003 -0.00106 -0.87769 D6 1.67246 0.00004 0.00372 -0.00343 0.00030 1.67276 D7 2.89065 0.00038 0.00257 -0.00171 0.00085 2.89150 D8 -0.00640 -0.00007 0.00010 -0.00088 -0.00079 -0.00719 D9 3.13442 0.00000 0.00130 -0.00172 -0.00042 3.13400 D10 0.00579 0.00002 -0.00256 0.00359 0.00103 0.00682 D11 -3.13613 0.00012 -0.00198 0.00274 0.00075 -3.13538 D12 -0.00039 -0.00007 -0.00381 0.00426 0.00045 0.00006 D13 3.13375 -0.00007 -0.00182 0.00156 -0.00026 3.13349 D14 0.00429 0.00009 0.00230 -0.00207 0.00022 0.00452 D15 -3.13654 0.00002 0.00112 -0.00125 -0.00014 -3.13668 D16 -0.00360 0.00003 0.00418 -0.00517 -0.00099 -0.00459 D17 3.13830 -0.00006 0.00366 -0.00436 -0.00071 3.13758 D18 -3.13673 0.00001 0.00191 -0.00211 -0.00021 -3.13693 D19 0.00517 -0.00008 0.00138 -0.00131 0.00007 0.00524 D20 -0.84469 -0.00057 -0.00162 -0.00028 -0.00190 -0.84658 D21 -3.00205 0.00000 -0.00157 0.00405 0.00248 -2.99957 D22 1.20507 0.00043 -0.00046 0.00387 0.00342 1.20849 D23 2.28770 -0.00057 0.00085 -0.00361 -0.00276 2.28493 D24 0.13034 0.00000 0.00090 0.00072 0.00161 0.13195 D25 -1.94574 0.00043 0.00201 0.00054 0.00255 -1.94318 D26 -0.00734 0.00011 0.00390 -0.00360 0.00029 -0.00705 D27 -3.13641 0.00007 0.00164 -0.00116 0.00048 -3.13593 D28 -0.00398 0.00001 0.00015 0.00001 0.00016 -0.00382 D29 -3.13799 -0.00002 -0.00179 0.00204 0.00025 -3.13774 D30 1.16801 0.00140 0.01966 0.00569 0.02534 1.19335 D31 -1.33709 0.00081 0.01721 0.00476 0.02199 -1.31511 D32 -2.64011 0.00112 0.01719 0.00626 0.02345 -2.61666 D33 -3.00105 0.00059 0.01894 0.00131 0.02025 -2.98080 D34 0.77704 -0.00000 0.01649 0.00038 0.01689 0.79393 D35 -0.52598 0.00031 0.01647 0.00188 0.01835 -0.50763 D36 -0.89953 0.00031 0.01786 0.00172 0.01958 -0.87996 D37 2.87855 -0.00028 0.01542 0.00079 0.01622 2.89477 D38 1.57553 0.00003 0.01540 0.00229 0.01768 1.59321 D39 -0.03769 -0.00019 0.00312 -0.00468 -0.00156 -0.03924 D40 -2.55883 -0.00026 0.00129 -0.00156 -0.00027 -2.55910 D41 2.45968 0.00052 0.00693 -0.00530 0.00163 2.46131 D42 -0.06147 0.00045 0.00510 -0.00217 0.00292 -0.05855 D43 0.07962 -0.00016 0.00191 -0.00472 -0.00281 0.07680 D44 2.66535 -0.00013 0.00136 -0.00306 -0.00170 2.66365 D45 -2.38836 -0.00024 0.00408 -0.00606 -0.00197 -2.39033 D46 0.19738 -0.00022 0.00353 -0.00439 -0.00086 0.19652 D47 -2.89863 0.00003 -0.00304 0.00530 0.00226 -2.89637 D48 0.25538 0.00005 -0.00279 0.00548 0.00269 0.25807 D49 -0.30674 0.00000 -0.00021 0.00028 0.00007 -0.30667 D50 2.84726 0.00002 0.00004 0.00047 0.00051 2.84777 D51 2.26294 0.00027 -0.00165 0.00410 0.00245 2.26539 D52 -0.86624 0.00029 -0.00140 0.00429 0.00288 -0.86336 D53 0.10605 0.00032 0.00319 -0.00214 0.00104 0.10709 D54 3.09426 0.00016 0.00195 -0.00292 -0.00096 3.09330 D55 -2.44502 0.00022 0.00153 0.00054 0.00206 -2.44296 D56 0.54320 0.00006 0.00030 -0.00025 0.00006 0.54326 D57 1.28001 0.00001 0.00414 -0.00413 0.00000 1.28002 D58 -2.01496 -0.00015 0.00291 -0.00491 -0.00200 -2.01696 D59 -0.19127 0.00014 -0.00056 0.00183 0.00128 -0.18999 D60 -2.55270 0.00014 -0.00147 0.00365 0.00218 -2.55052 D61 2.32325 0.00041 -0.00294 0.00668 0.00374 2.32698 D62 -0.03819 0.00041 -0.00385 0.00849 0.00464 -0.03355 D63 3.13321 0.00016 -0.00180 0.00358 0.00179 3.13499 D64 -0.20384 0.00016 -0.00077 0.00184 0.00107 -0.20277 D65 -0.02090 0.00014 -0.00206 0.00341 0.00135 -0.01955 D66 2.92523 0.00014 -0.00103 0.00166 0.00063 2.92587 D67 -2.81628 -0.00004 0.00251 -0.00484 -0.00232 -2.81861 D68 0.53400 -0.00002 -0.00117 -0.00110 -0.00227 0.53173 D69 0.51659 -0.00002 0.00148 -0.00304 -0.00156 0.51503 D70 -2.41631 0.00000 -0.00220 0.00070 -0.00151 -2.41782 D71 -0.28175 0.00003 -0.00136 0.00295 0.00158 -0.28017 D72 2.63508 0.00004 0.00256 -0.00095 0.00161 2.63669 D73 2.72303 -0.00020 -0.00055 -0.00231 -0.00287 2.72016 D74 -0.25862 -0.00001 0.00037 -0.00106 -0.00069 -0.25931 D75 -0.14707 -0.00008 -0.00324 0.00607 0.00283 -0.14424 D76 2.98046 -0.00003 -0.00072 0.00335 0.00263 2.98308 D77 1.16897 0.00016 -0.00338 0.00653 0.00315 1.17212 D78 -1.98670 0.00021 -0.00086 0.00381 0.00295 -1.98374 D79 -2.75537 -0.00004 -0.00231 0.00401 0.00170 -2.75367 D80 0.37216 0.00001 0.00021 0.00129 0.00150 0.37366 D81 0.01338 -0.00012 -0.00410 0.00357 -0.00053 0.01286 D82 -3.13643 -0.00009 -0.00198 0.00135 -0.00063 -3.13707 D83 -3.12735 0.00001 -0.00139 0.00156 0.00018 -3.12717 D84 0.00602 0.00003 0.00073 -0.00066 0.00007 0.00609 D85 -3.01575 0.00002 0.00106 -0.00110 -0.00005 -3.01579 D86 0.12677 0.00001 0.00093 -0.00114 -0.00021 0.12656 D87 0.13442 -0.00001 -0.00115 0.00121 0.00007 0.13448 D88 -3.00625 -0.00002 -0.00127 0.00117 -0.00010 -3.00635 D89 -3.13329 -0.00001 0.00002 -0.00015 -0.00013 -3.13342 D90 0.01678 0.00000 -0.00029 0.00036 0.00007 0.01685 D91 0.00739 -0.00000 0.00015 -0.00012 0.00003 0.00742 D92 -3.12573 0.00002 -0.00016 0.00039 0.00023 -3.12550 D93 3.13497 0.00001 0.00012 -0.00002 0.00010 3.13507 D94 -0.00520 0.00001 0.00008 0.00003 0.00011 -0.00509 D95 -0.00572 -0.00000 -0.00000 -0.00006 -0.00006 -0.00578 D96 3.13729 -0.00000 -0.00004 -0.00001 -0.00005 3.13724 D97 -0.00383 -0.00000 -0.00010 0.00007 -0.00003 -0.00386 D98 -3.14132 0.00001 -0.00024 0.00036 0.00012 -3.14120 D99 3.12941 -0.00002 0.00021 -0.00044 -0.00023 3.12918 D100 -0.00807 -0.00001 0.00007 -0.00015 -0.00008 -0.00815 D101 -0.00146 0.00001 -0.00009 0.00015 0.00006 -0.00140 D102 -3.14029 0.00000 0.00004 -0.00005 -0.00001 -3.14030 D103 3.13604 -0.00001 0.00005 -0.00013 -0.00009 3.13595 D104 -0.00279 -0.00001 0.00018 -0.00034 -0.00015 -0.00294 D105 0.00310 -0.00001 0.00023 -0.00032 -0.00009 0.00301 D106 -3.13998 -0.00000 0.00010 -0.00009 0.00001 -3.13997 D107 -3.14126 -0.00000 0.00010 -0.00012 -0.00002 -3.14128 D108 -0.00116 0.00000 -0.00004 0.00012 0.00008 -0.00108 D109 0.00053 0.00000 -0.00018 0.00028 0.00009 0.00063 D110 3.14069 0.00001 -0.00014 0.00022 0.00008 3.14077 D111 -3.13956 -0.00000 -0.00005 0.00004 -0.00001 -3.13957 D112 0.00060 0.00000 -0.00001 -0.00001 -0.00002 0.00058 Item Value Threshold Converged? Maximum Force 0.002346 0.000002 NO RMS Force 0.000462 0.000001 NO Maximum Displacement 0.136076 0.000006 NO RMS Displacement 0.020433 0.000004 NO Predicted change in Energy=-9.648712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583915 5.336494 7.267576 2 9 0 -1.132264 7.952100 3.832650 3 9 0 3.866035 9.610592 3.809896 4 8 0 3.100055 5.637594 4.902090 5 1 0 3.271651 5.384550 3.974566 6 7 0 5.303260 7.407791 0.962380 7 7 0 4.408166 6.010659 2.483551 8 7 0 4.970053 7.075136 3.095866 9 7 0 2.039865 7.555711 8.474130 10 7 0 -0.336101 9.374112 15.479105 11 6 0 4.630082 6.256150 1.205057 12 6 0 5.494656 7.897533 2.176146 13 6 0 4.928912 7.189968 4.546073 14 6 0 3.522444 6.942631 5.055857 15 6 0 2.407034 8.015568 4.906333 16 6 0 1.046756 7.525910 4.568943 17 6 0 0.098786 8.383533 4.147827 18 6 0 0.333208 9.816163 4.267388 19 6 0 1.622795 10.184545 4.195570 20 6 0 2.650992 9.352258 4.334926 21 6 0 3.046382 7.599785 6.283679 22 6 0 2.262773 6.941082 7.349577 23 6 0 0.956634 5.550732 8.848120 24 6 0 1.300464 6.779802 9.340962 25 6 0 0.948434 7.321383 10.667234 26 6 0 0.329822 6.520836 11.637402 27 6 0 -0.004880 7.043281 12.876302 28 6 0 0.283207 8.383923 13.160930 29 6 0 0.906110 9.193191 12.204401 30 6 0 1.234625 8.659793 10.967352 31 6 0 -0.060508 8.930486 14.445333 32 1 0 4.294337 5.582254 0.430451 33 1 0 5.994619 8.819288 2.435410 34 1 0 0.819885 6.472454 4.676245 35 1 0 -0.485222 10.452903 4.597007 36 1 0 3.671889 8.393081 6.680029 37 1 0 0.376934 4.768935 9.316346 38 1 0 0.112743 5.478577 11.431918 39 1 0 -0.482820 6.420408 13.623631 40 1 0 1.127475 10.229719 12.432184 41 1 0 1.716379 9.276814 10.218637 42 1 0 5.301469 8.174401 4.818415 43 1 0 5.573951 6.423872 4.983503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.100759 0.000000 3 F 5.952439 5.266318 0.000000 4 O 2.825751 4.940968 4.190981 0.000000 5 H 3.700633 5.099698 4.270812 0.976615 0.000000 6 N 7.607845 7.067581 3.876377 4.848610 4.158630 7 N 5.596231 6.023755 3.874612 2.774827 1.976564 8 N 5.647298 6.208880 2.856087 2.970836 2.552404 9 N 2.566824 5.635855 5.414103 4.190781 5.145612 10 N 9.349761 11.759928 12.405011 11.732092 12.699878 11 C 6.846827 6.556304 4.315233 4.048659 3.205495 12 C 6.911981 6.831036 2.873346 4.274601 3.806724 13 C 4.693714 6.150420 2.744282 2.425145 2.516479 14 C 3.351011 4.917475 2.964538 1.380282 1.913035 15 C 3.664755 3.699115 2.423831 2.476904 2.921986 16 C 3.516348 2.339207 3.587532 2.809406 3.144657 17 C 4.606831 1.341996 3.976435 4.137235 4.369324 18 C 5.534693 2.410671 3.568252 5.051606 5.325353 19 C 5.739541 3.564529 2.347401 4.832828 5.080110 20 C 5.085809 4.065188 1.348599 3.784450 4.032094 21 C 2.868684 4.857237 3.291622 2.400388 3.207805 22 C 1.744211 4.991714 4.714453 2.896604 3.851146 23 C 1.713913 5.940118 7.094418 4.491431 5.398005 24 C 2.542127 6.134651 6.722218 4.924099 5.884770 25 C 3.987642 7.172073 7.795893 6.379773 7.344417 26 C 4.697956 8.068479 9.128046 7.336125 8.286408 27 C 6.074142 9.158853 10.186991 8.672061 9.629536 28 C 6.760938 9.444937 10.088766 9.147972 10.115153 29 C 6.301251 8.705256 8.910841 8.413050 9.371857 30 C 4.985444 7.550296 7.684889 7.028579 7.985972 31 C 8.193967 10.711439 11.357499 10.578553 11.546164 32 H 7.358877 6.829284 5.275566 4.628707 3.694012 33 H 7.411747 7.314148 2.654476 4.958446 4.645533 34 H 2.930724 2.590731 4.458419 2.438683 2.772553 35 H 6.131143 2.693868 4.501385 6.011197 6.339537 36 H 3.748009 5.601957 3.123729 3.328779 4.065831 37 H 2.444664 6.517755 8.120126 5.258860 6.106798 38 H 4.418854 8.088091 9.447537 7.182477 8.099360 39 H 6.770945 9.931322 11.198178 9.461240 10.405456 40 H 7.129177 9.178560 9.067904 9.037755 9.980204 41 H 4.924675 7.116913 6.767893 6.589700 7.520440 42 H 5.279424 6.512608 2.267206 3.359853 3.551832 43 H 4.724380 6.973755 3.801252 2.597118 2.720060 6 7 8 9 10 6 N 0.000000 7 N 2.251029 0.000000 8 N 2.184822 1.350467 0.000000 9 N 8.191338 6.624431 6.143507 0.000000 10 N 15.697264 14.237462 13.666937 7.617182 0.000000 11 C 1.355854 1.320628 2.088415 7.825440 15.431562 12 C 1.322765 2.198921 1.340683 7.191455 14.599546 13 C 3.609769 2.432271 1.455328 4.889785 12.329722 14 C 4.488232 2.875732 2.440224 3.776043 11.377371 15 C 4.930748 3.727474 3.275861 3.616001 11.006995 16 C 5.580240 4.236028 4.214904 4.029596 11.151671 17 C 6.179458 5.193371 5.152453 4.813521 11.382805 18 C 6.436206 5.853992 5.512352 5.071391 11.240373 19 C 5.631137 5.301946 4.699140 5.038928 11.480951 20 C 4.710577 4.204942 3.478304 4.553468 11.537588 21 C 5.783302 4.338289 3.760042 2.411036 9.957173 22 C 7.089334 5.398760 5.043946 1.300799 8.874853 23 C 9.193842 7.254816 7.177728 2.309372 7.762690 24 C 9.306846 7.567925 7.249437 1.378458 6.861894 25 C 10.637488 8.981114 8.576693 2.460860 5.386820 26 C 11.810075 10.034250 9.736366 3.741858 4.831493 27 C 13.048018 11.338015 10.973054 4.880849 3.509568 28 C 13.227184 11.689915 11.179667 5.073251 2.595757 29 C 12.202689 10.811468 10.196431 4.228671 3.507065 30 C 10.872937 9.437381 8.855781 2.843161 4.830460 31 C 14.590361 13.098804 12.552261 6.477409 1.158206 32 H 2.152547 2.100406 3.128854 8.583586 16.195096 33 H 2.154094 3.226074 2.127910 7.328223 14.509439 34 H 5.896465 4.230476 4.481598 4.133489 11.245341 35 H 7.482630 6.938695 6.589595 5.459109 10.936457 36 H 6.026912 4.881442 4.033415 2.565832 9.718547 37 H 10.050920 8.029932 8.069057 3.352728 7.726298 38 H 11.843756 9.940173 9.779173 4.095948 5.635280 39 H 13.955677 12.173374 11.874188 5.845529 3.491229 40 H 12.528243 11.293304 10.577506 4.863020 3.486810 41 H 10.101349 8.817315 8.134350 2.471870 5.647536 42 H 3.931501 3.306262 2.070120 4.938126 12.119067 43 H 4.148590 2.789187 2.086148 5.094634 12.401221 11 12 13 14 15 11 C 0.000000 12 C 2.093954 0.000000 13 C 3.481910 2.537177 0.000000 14 C 4.065314 3.618590 1.516314 0.000000 15 C 4.662288 4.123259 2.677923 1.554892 0.000000 16 C 5.076243 5.064327 3.896732 2.589658 1.484572 17 C 5.806746 5.765339 4.991324 3.823892 2.457385 18 C 6.365115 5.890245 5.300477 4.364641 2.819778 19 C 5.780937 4.929484 4.474456 3.854707 2.413437 20 C 4.826879 3.855253 3.147856 2.661855 1.474030 21 C 5.486881 4.791088 2.594445 1.471745 1.574396 22 C 6.620302 6.174484 3.876838 2.616854 2.672971 23 C 8.509303 8.403354 6.080600 4.785606 4.869986 24 C 8.806447 8.377062 6.027009 4.829683 4.734718 25 C 10.208919 9.648764 7.302745 6.185186 5.983092 26 C 11.286988 10.866746 8.478580 7.327174 7.201134 27 C 12.582544 12.061011 9.682796 8.579715 8.383501 28 C 12.898280 12.168042 9.860216 8.846592 8.531395 29 C 11.978303 11.104025 8.879517 7.938004 7.543300 30 C 10.611740 9.798684 7.552547 6.567232 6.206894 31 C 14.298902 13.507768 11.221366 10.244578 9.895371 32 H 1.080219 3.138269 4.463829 4.882706 5.432904 33 H 3.153635 1.080191 2.871465 4.062048 4.429694 34 H 5.158831 5.489521 4.173233 2.769295 2.225575 35 H 7.435348 6.938979 6.321566 5.347330 3.794922 36 H 5.954824 4.883954 2.753426 2.182676 2.210966 37 H 9.278689 9.325324 7.024059 5.724592 5.840389 38 H 11.207125 10.976595 8.575500 7.377240 7.367724 39 H 13.430924 12.998347 10.596279 9.472149 9.321324 40 H 12.413939 11.388489 9.267242 8.423243 7.948470 41 H 9.942771 8.992188 6.844945 5.946812 5.503483 42 H 4.145698 2.663750 1.087235 2.176825 2.900122 43 H 3.898163 3.171627 1.092851 2.117316 3.545252 16 17 18 19 20 16 C 0.000000 17 C 1.345921 0.000000 18 C 2.417714 1.456597 0.000000 19 C 2.745827 2.359772 1.343092 0.000000 20 C 2.442107 2.736274 2.364719 1.330155 0.000000 21 C 2.635200 3.723499 4.042162 3.614939 2.650497 22 C 3.090735 4.124889 4.635645 4.569178 3.879769 23 C 4.713895 5.554586 6.290124 6.600168 6.139330 24 C 4.836653 5.566385 5.991346 6.178287 5.788079 25 C 6.102511 6.659785 6.896409 7.108789 6.864494 26 C 7.175463 7.721189 8.073184 8.394963 8.168901 27 C 8.387555 8.831382 9.050778 9.374006 9.237973 28 C 8.668415 9.014990 9.008268 9.241992 9.189256 29 C 7.816637 8.137303 7.982010 8.101715 8.062168 30 C 6.500817 6.918987 6.858518 6.952164 6.817235 31 C 10.037028 10.313252 10.223991 10.462495 10.476185 32 H 5.608182 6.266474 6.952597 6.518768 5.670840 33 H 5.541313 6.154925 6.033364 4.906622 3.882274 34 H 1.082937 2.109842 3.403587 3.828228 3.429683 35 H 3.303791 2.196616 1.088079 2.162615 3.334059 36 H 3.478505 4.379407 4.358072 3.685196 2.731622 37 H 5.530588 6.313183 7.139215 7.556675 7.140920 38 H 7.222490 7.841999 8.378170 8.763054 8.474397 39 H 9.249276 9.694483 9.986808 10.367771 10.232134 40 H 8.315507 8.549689 8.213756 8.251618 8.285930 41 H 5.952570 6.345809 6.133630 6.091803 5.957957 42 H 4.311074 5.249889 5.261428 4.238072 2.940431 43 H 4.677803 5.875037 6.283776 5.511364 4.188053 21 22 23 24 25 21 C 0.000000 22 C 1.477860 0.000000 23 C 3.891275 2.425841 0.000000 24 C 3.614911 2.217581 1.368109 0.000000 25 C 4.867694 3.588727 2.538591 1.475205 0.000000 26 C 6.099687 4.722113 3.018955 2.506560 1.401707 27 C 7.285780 5.974729 4.402097 3.777827 2.422010 28 C 7.452959 6.306528 5.203922 4.266166 2.791064 29 C 6.494202 5.521037 4.953249 3.765534 2.422466 30 C 5.132531 4.135137 3.772887 2.486734 1.401184 31 C 8.833806 7.726909 6.617107 5.703708 4.228618 32 H 6.315702 7.338117 9.055297 9.476001 10.909232 33 H 4.998846 6.450067 8.785648 8.595420 9.770907 34 H 2.968502 3.073799 4.274671 4.699468 6.052202 35 H 4.843281 5.240325 6.646969 6.259829 6.979215 36 H 1.085206 2.131245 4.489118 3.912403 4.946064 37 H 4.933227 3.484651 1.080043 2.212938 2.943892 38 H 6.293657 4.840150 2.719075 2.734220 2.163112 39 H 8.229283 6.868271 5.062990 4.653012 3.405955 40 H 6.957218 6.159297 5.896407 4.635462 3.406689 41 H 4.479423 3.739746 4.042179 2.679248 2.148183 42 H 2.750018 4.142647 6.480722 6.197288 7.340656 43 H 3.076009 4.102403 6.084181 6.113659 7.382799 26 27 28 29 30 26 C 0.000000 27 C 1.385586 0.000000 28 C 2.407156 1.400475 0.000000 29 C 2.791966 2.429706 1.399239 0.000000 30 C 2.417182 2.791697 2.406882 1.386624 0.000000 31 C 3.720651 2.454892 1.437554 2.454616 3.721155 32 H 11.924515 13.248286 13.638314 12.772816 11.395585 33 H 11.047600 12.172117 12.159216 11.021157 9.771234 34 H 6.978553 8.261175 8.713874 8.005184 6.673416 35 H 8.105098 8.966771 8.843751 7.835504 6.837721 36 H 6.265003 7.330375 7.313367 6.229639 4.938880 37 H 2.908381 4.241665 5.278044 5.309890 4.312798 38 H 1.084274 2.132693 3.385199 3.876147 3.405080 39 H 2.148390 1.083927 2.157842 3.410523 3.875600 40 H 3.876047 3.410698 2.156577 1.084103 2.149857 41 H 3.395710 3.874867 3.392392 2.146343 1.083226 42 H 8.599426 9.714233 9.737782 8.655050 7.388115 43 H 8.472583 9.685210 9.934993 9.033229 7.722405 31 32 33 34 35 31 C 0.000000 32 H 15.052981 0.000000 33 H 13.450471 4.170037 0.000000 34 H 10.111977 5.557971 6.107933 0.000000 35 H 9.974350 7.995473 7.023499 4.189697 0.000000 36 H 8.632470 6.880800 4.857315 3.979684 5.085610 37 H 6.619393 9.745084 9.762736 4.962733 7.437941 38 H 4.585451 11.769823 11.255841 6.864907 8.474520 39 H 2.674702 14.056448 13.148693 9.041873 9.886403 40 H 2.674337 13.254039 11.207761 8.623586 8.002538 41 H 4.598068 10.775167 8.893328 6.275846 6.150850 42 H 11.045361 5.194976 2.564186 4.795981 6.223053 43 H 11.294090 4.803750 3.522465 4.764233 7.286704 36 37 38 39 40 36 H 0.000000 37 H 5.562493 0.000000 38 H 6.613796 2.247005 0.000000 39 H 8.328665 4.692467 2.458729 0.000000 40 H 6.552448 6.331818 4.960198 4.303888 0.000000 41 H 4.138448 4.788446 4.297709 4.958782 2.480852 42 H 2.483738 7.488633 8.827727 10.680183 8.922782 43 H 3.220842 6.965725 8.502966 10.551602 9.473039 41 42 43 41 H 0.000000 42 H 6.574996 0.000000 43 H 7.101180 1.779285 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3262437 0.0636400 0.0617282 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9074027083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-62017.chk" B after Tr= 0.013539 -0.013393 0.009105 Rot= 1.000000 0.000314 -0.000060 -0.000513 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1791 1300. Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1754.22315220 A.U. after 11 cycles NFock= 11 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 -0.000066618 -0.000028710 -0.000382049 2 9 0.000281721 0.000111439 0.000176632 3 9 0.000117133 0.000540503 -0.000115261 4 8 0.000403892 0.000360756 0.001032142 5 1 0.000058052 -0.000162640 -0.001024608 6 7 -0.000127397 -0.000045305 0.000428209 7 7 -0.000004485 -0.000099091 0.000241921 8 7 -0.000285614 -0.000212488 0.000619456 9 7 -0.000319183 -0.000248906 -0.000019191 10 7 0.000063741 -0.000283863 -0.000367607 11 6 0.000293410 0.000760979 0.000018117 12 6 0.000277096 -0.000730462 -0.000813994 13 6 -0.000119490 -0.000126073 -0.000208896 14 6 -0.000303038 -0.000582000 -0.000016400 15 6 -0.000414916 0.000774637 -0.000522233 16 6 0.000155947 -0.000333231 0.000051634 17 6 -0.000262837 0.000432754 -0.000068282 18 6 0.000217673 -0.001106334 -0.000210053 19 6 0.000160021 0.001129602 -0.000025828 20 6 -0.000669446 -0.000614773 0.000411903 21 6 0.000274318 -0.000303502 0.000275795 22 6 -0.000107867 -0.000239388 0.000423831 23 6 0.000428863 0.000230377 -0.000116507 24 6 0.000054826 0.000358550 -0.000038175 25 6 0.000021238 0.000070365 0.000025044 26 6 0.000153961 0.000456136 -0.000116532 27 6 0.000212907 0.000353111 -0.000311141 28 6 -0.000082295 -0.000154264 0.000152734 29 6 -0.000176272 -0.000521897 0.000043568 30 6 -0.000065245 -0.000398023 -0.000125843 31 6 -0.000116309 0.000527857 0.000676758 32 1 0.000006849 0.000011357 -0.000116361 33 1 -0.000071657 0.000181445 -0.000137509 34 1 -0.000107922 -0.000017685 0.000075478 35 1 -0.000046920 0.000089930 -0.000025322 36 1 -0.000002158 0.000170654 0.000098589 37 1 -0.000023935 -0.000024958 0.000033419 38 1 0.000020808 -0.000149504 -0.000113010 39 1 -0.000028594 0.000080297 0.000159272 40 1 -0.000043363 0.000039291 0.000136188 41 1 0.000068505 -0.000056773 -0.000213609 42 1 -0.000081350 0.000008411 0.000037532 43 1 0.000255950 -0.000248577 -0.000029807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129602 RMS 0.000338702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025017 RMS 0.000219526 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= -8.74D-05 DEPred=-9.65D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 5.3681D-01 1.9219D-01 Trust test= 9.06D-01 RLast= 6.41D-02 DXMaxT set to 3.19D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00691 0.01007 0.01049 0.01103 0.01196 Eigenvalues --- 0.01436 0.01556 0.01574 0.01624 0.01643 Eigenvalues --- 0.01721 0.01780 0.01789 0.01861 0.01951 Eigenvalues --- 0.02044 0.02091 0.02099 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02211 Eigenvalues --- 0.02213 0.02237 0.02317 0.02380 0.02460 Eigenvalues --- 0.02502 0.02541 0.02568 0.02600 0.02720 Eigenvalues --- 0.02814 0.02992 0.04598 0.05206 0.05462 Eigenvalues --- 0.06563 0.09178 0.09289 0.11592 0.12715 Eigenvalues --- 0.13863 0.15708 0.15893 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16032 Eigenvalues --- 0.16181 0.17952 0.18402 0.20650 0.20740 Eigenvalues --- 0.22015 0.22589 0.22997 0.23162 0.23297 Eigenvalues --- 0.23480 0.23806 0.24198 0.24515 0.24542 Eigenvalues --- 0.24678 0.24989 0.24998 0.24999 0.25000 Eigenvalues --- 0.25799 0.29255 0.30362 0.30425 0.31286 Eigenvalues --- 0.32670 0.33344 0.33448 0.34388 0.34858 Eigenvalues --- 0.34983 0.35062 0.35141 0.35229 0.35282 Eigenvalues --- 0.35383 0.35433 0.35471 0.35555 0.35600 Eigenvalues --- 0.35893 0.35916 0.35941 0.37828 0.39831 Eigenvalues --- 0.41744 0.42050 0.42504 0.45717 0.45905 Eigenvalues --- 0.46667 0.47667 0.47892 0.48241 0.48761 Eigenvalues --- 0.49478 0.51318 0.52032 0.52949 0.54373 Eigenvalues --- 0.55159 0.55364 0.57463 0.58670 0.60239 Eigenvalues --- 0.62333 0.64634 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.88077330D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36113 -0.01963 -0.05975 -0.28175 Iteration 1 RMS(Cart)= 0.01025906 RMS(Int)= 0.00003752 Iteration 2 RMS(Cart)= 0.00005398 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29608 -0.00016 -0.00019 -0.00047 -0.00066 3.29542 R2 3.23883 0.00013 -0.00068 0.00075 0.00007 3.23890 R3 2.53601 -0.00034 0.00226 -0.00149 0.00077 2.53678 R4 2.54848 0.00025 -0.00162 0.00115 -0.00047 2.54801 R5 1.84554 0.00103 -0.00302 0.00349 0.00048 1.84601 R6 2.60836 -0.00033 -0.00038 -0.00071 -0.00110 2.60726 R7 2.56219 -0.00055 0.00142 -0.00195 -0.00053 2.56166 R8 2.49966 -0.00067 0.00249 -0.00248 0.00002 2.49968 R9 2.55201 -0.00016 -0.00064 -0.00043 -0.00107 2.55094 R10 2.49562 0.00024 -0.00030 0.00070 0.00040 2.49602 R11 2.53352 0.00037 -0.00180 0.00165 -0.00015 2.53337 R12 2.75017 -0.00023 0.00116 -0.00077 0.00039 2.75056 R13 2.45815 -0.00026 0.00096 -0.00081 0.00015 2.45831 R14 2.60491 -0.00061 0.00086 -0.00198 -0.00112 2.60379 R15 2.18869 -0.00045 0.00045 -0.00056 -0.00011 2.18858 R16 2.04132 0.00008 -0.00023 0.00022 -0.00001 2.04131 R17 2.04127 0.00009 -0.00029 0.00036 0.00007 2.04133 R18 2.86542 0.00003 -0.00028 0.00009 -0.00018 2.86523 R19 2.05458 -0.00001 -0.00045 0.00034 -0.00011 2.05447 R20 2.06519 0.00031 -0.00090 0.00144 0.00053 2.06572 R21 2.93832 0.00088 0.00266 0.00181 0.00447 2.94279 R22 2.78119 0.00018 -0.00140 0.00050 -0.00091 2.78029 R23 2.80543 -0.00007 -0.00148 0.00040 -0.00108 2.80435 R24 2.78551 0.00035 -0.00236 0.00128 -0.00108 2.78443 R25 2.97518 0.00012 0.00136 0.00071 0.00208 2.97725 R26 2.54342 -0.00002 0.00000 -0.00006 -0.00007 2.54335 R27 2.04645 0.00005 -0.00017 0.00014 -0.00003 2.04642 R28 2.75257 -0.00047 -0.00126 -0.00068 -0.00194 2.75063 R29 2.53808 0.00006 0.00225 -0.00073 0.00152 2.53960 R30 2.05617 0.00008 -0.00025 0.00033 0.00007 2.05624 R31 2.51363 0.00019 0.00237 -0.00054 0.00184 2.51546 R32 2.79275 -0.00012 0.00011 -0.00046 -0.00035 2.79240 R33 2.05074 0.00016 -0.00054 0.00072 0.00018 2.05093 R34 2.58535 0.00001 0.00017 -0.00000 0.00017 2.58552 R35 2.04099 0.00005 -0.00023 0.00018 -0.00005 2.04094 R36 2.78773 -0.00006 0.00039 -0.00032 0.00006 2.78780 R37 2.64884 -0.00033 0.00082 -0.00115 -0.00033 2.64851 R38 2.64785 -0.00049 0.00062 -0.00159 -0.00098 2.64688 R39 2.61838 0.00020 -0.00005 0.00058 0.00053 2.61891 R40 2.04898 0.00016 -0.00062 0.00072 0.00010 2.04908 R41 2.64651 -0.00032 0.00049 -0.00107 -0.00058 2.64594 R42 2.04832 0.00008 -0.00038 0.00037 -0.00001 2.04831 R43 2.64418 -0.00021 0.00026 -0.00063 -0.00036 2.64382 R44 2.71658 0.00038 -0.00073 0.00143 0.00071 2.71729 R45 2.62034 0.00030 -0.00015 0.00090 0.00074 2.62108 R46 2.04866 0.00006 -0.00040 0.00031 -0.00008 2.04857 R47 2.04700 0.00015 -0.00040 0.00065 0.00025 2.04725 A1 1.55489 -0.00041 0.00134 -0.00247 -0.00113 1.55377 A2 1.87236 -0.00010 0.00084 -0.00157 -0.00073 1.87163 A3 1.79475 -0.00005 0.00030 -0.00229 -0.00199 1.79275 A4 1.79518 -0.00019 0.00065 -0.00155 -0.00091 1.79427 A5 1.91269 -0.00024 0.00135 -0.00149 -0.00014 1.91256 A6 2.09699 0.00000 0.00105 0.00032 0.00137 2.09836 A7 2.27346 0.00024 -0.00240 0.00117 -0.00123 2.27224 A8 1.94937 0.00007 -0.00038 0.00001 -0.00038 1.94899 A9 1.99830 0.00024 -0.00116 0.00288 0.00172 2.00002 A10 2.16019 -0.00021 0.00114 -0.00235 -0.00121 2.15899 A11 2.12470 -0.00003 0.00002 -0.00053 -0.00051 2.12418 A12 1.92383 0.00024 -0.00113 0.00245 0.00131 1.92515 A13 2.21824 -0.00027 0.00151 -0.00278 -0.00128 2.21695 A14 2.14111 0.00004 -0.00035 0.00033 -0.00003 2.14108 A15 1.92663 0.00005 -0.00075 0.00183 0.00108 1.92770 A16 1.88743 0.00010 0.00032 -0.00058 -0.00026 1.88716 A17 1.90377 -0.00020 0.00108 -0.00163 -0.00056 1.90322 A18 1.96202 -0.00003 0.00090 -0.00128 -0.00038 1.96164 A19 1.87398 0.00004 -0.00021 0.00056 0.00036 1.87434 A20 1.90944 0.00003 -0.00133 0.00108 -0.00025 1.90919 A21 1.98299 -0.00055 0.00257 -0.00308 -0.00052 1.98246 A22 2.00665 0.00016 -0.00275 0.00387 0.00112 2.00778 A23 1.99998 0.00025 0.00038 -0.00125 -0.00087 1.99910 A24 2.11823 0.00041 -0.00138 0.00156 0.00018 2.11842 A25 2.10329 0.00018 -0.00043 0.00079 0.00036 2.10364 A26 2.03930 -0.00040 0.00009 -0.00182 -0.00173 2.03757 A27 2.14635 0.00055 0.00064 0.00278 0.00341 2.14976 A28 1.94190 -0.00003 0.00003 0.00087 0.00088 1.94279 A29 2.07579 -0.00007 -0.00081 0.00045 -0.00037 2.07543 A30 2.10762 0.00004 0.00079 -0.00264 -0.00185 2.10577 A31 2.10168 -0.00012 -0.00036 -0.00045 -0.00082 2.10086 A32 2.08322 0.00014 -0.00018 0.00096 0.00079 2.08400 A33 2.09821 -0.00002 0.00055 -0.00053 0.00003 2.09824 A34 2.11149 -0.00007 -0.00088 -0.00052 -0.00139 2.11010 A35 2.07500 -0.00007 -0.00008 -0.00058 -0.00067 2.07433 A36 2.08023 0.00013 0.00124 0.00037 0.00161 2.08183 A37 2.00414 0.00048 0.00127 0.00224 0.00349 2.00763 A38 2.07074 -0.00020 0.00008 -0.00137 -0.00131 2.06943 A39 2.18696 -0.00027 -0.00006 -0.00199 -0.00208 2.18488 A40 2.17120 -0.00062 -0.00402 -0.00104 -0.00505 2.16615 A41 2.06433 0.00049 -0.00027 0.00071 0.00042 2.06475 A42 2.13624 -0.00075 -0.00192 -0.00132 -0.00326 2.13299 A43 2.07155 0.00027 0.00283 0.00091 0.00372 2.07527 A44 2.18243 -0.00042 0.00016 0.00028 0.00044 2.18287 A45 2.03159 0.00038 -0.00158 0.00208 0.00050 2.03209 A46 2.13336 -0.00025 -0.00249 0.00097 -0.00152 2.13185 A47 1.93964 0.00009 -0.00008 -0.00167 -0.00175 1.93789 A48 1.94768 0.00001 0.00192 -0.00150 0.00041 1.94809 A49 1.99174 0.00030 -0.00081 0.00195 0.00113 1.99288 A50 2.19259 0.00004 0.00001 0.00003 0.00005 2.19264 A51 2.09877 -0.00034 0.00079 -0.00195 -0.00116 2.09761 A52 1.93106 0.00024 -0.00106 0.00202 0.00095 1.93201 A53 2.10105 -0.00010 -0.00064 -0.00055 -0.00119 2.09986 A54 2.25108 -0.00014 0.00171 -0.00148 0.00023 2.25130 A55 1.99759 -0.00019 0.00091 -0.00142 -0.00051 1.99708 A56 2.07911 -0.00014 0.00062 -0.00088 -0.00026 2.07886 A57 2.20645 0.00033 -0.00153 0.00231 0.00077 2.20723 A58 2.11519 0.00029 -0.00138 0.00201 0.00063 2.11582 A59 2.08806 -0.00013 0.00059 -0.00082 -0.00023 2.08783 A60 2.07994 -0.00016 0.00078 -0.00119 -0.00041 2.07953 A61 2.10612 0.00011 -0.00054 0.00077 0.00024 2.10636 A62 2.10155 -0.00016 0.00114 -0.00140 -0.00027 2.10128 A63 2.07548 0.00004 -0.00059 0.00063 0.00003 2.07552 A64 2.08631 0.00019 -0.00106 0.00133 0.00027 2.08658 A65 2.10170 0.00007 -0.00097 0.00117 0.00019 2.10189 A66 2.09517 -0.00027 0.00203 -0.00250 -0.00047 2.09470 A67 2.10168 -0.00042 0.00226 -0.00288 -0.00062 2.10106 A68 2.09020 0.00024 -0.00084 0.00132 0.00048 2.09068 A69 2.09131 0.00018 -0.00142 0.00156 0.00014 2.09144 A70 2.08616 0.00026 -0.00172 0.00205 0.00033 2.08649 A71 2.09468 -0.00027 0.00217 -0.00253 -0.00037 2.09432 A72 2.10234 0.00001 -0.00045 0.00049 0.00004 2.10238 A73 2.10614 0.00001 0.00027 -0.00008 0.00018 2.10632 A74 2.07932 -0.00019 0.00168 -0.00201 -0.00033 2.07899 A75 2.09773 0.00018 -0.00194 0.00209 0.00015 2.09788 A76 3.14477 -0.00026 0.00142 -0.01049 -0.00907 3.13570 A77 3.14154 0.00000 -0.00004 0.00021 0.00017 3.14171 D1 0.01210 -0.00012 0.00036 -0.00495 -0.00459 0.00751 D2 3.14019 -0.00007 -0.00048 -0.00223 -0.00271 3.13748 D3 -0.01352 0.00012 -0.00026 0.00485 0.00459 -0.00893 D4 3.12667 0.00003 0.00052 0.00082 0.00134 3.12801 D5 -0.87769 -0.00018 -0.00323 -0.00483 -0.00806 -0.88574 D6 1.67276 -0.00001 -0.00603 -0.00081 -0.00684 1.66592 D7 2.89150 -0.00009 -0.00650 -0.00025 -0.00676 2.88473 D8 -0.00719 -0.00000 0.00025 -0.00074 -0.00049 -0.00768 D9 3.13400 0.00002 -0.00008 0.00049 0.00041 3.13441 D10 0.00682 -0.00005 -0.00017 -0.00083 -0.00099 0.00583 D11 -3.13538 0.00011 -0.00490 0.00635 0.00144 -3.13395 D12 0.00006 -0.00009 0.00011 -0.00235 -0.00224 -0.00218 D13 3.13349 -0.00006 -0.00035 -0.00138 -0.00173 3.13176 D14 0.00452 0.00006 -0.00022 0.00193 0.00171 0.00623 D15 -3.13668 0.00003 0.00010 0.00073 0.00083 -3.13585 D16 -0.00459 0.00009 0.00004 0.00208 0.00212 -0.00247 D17 3.13758 -0.00006 0.00455 -0.00472 -0.00019 3.13740 D18 -3.13693 0.00006 0.00053 0.00098 0.00152 -3.13541 D19 0.00524 -0.00010 0.00504 -0.00582 -0.00079 0.00445 D20 -0.84658 0.00009 0.00849 0.00213 0.01062 -0.83597 D21 -2.99957 0.00003 0.00764 0.00294 0.01058 -2.98899 D22 1.20849 0.00005 0.00845 0.00290 0.01135 1.21983 D23 2.28493 0.00013 0.00795 0.00331 0.01126 2.29619 D24 0.13195 0.00007 0.00710 0.00412 0.01122 0.14317 D25 -1.94318 0.00009 0.00791 0.00408 0.01199 -1.93119 D26 -0.00705 0.00009 -0.00035 0.00355 0.00321 -0.00384 D27 -3.13593 0.00004 0.00045 0.00098 0.00143 -3.13450 D28 -0.00382 0.00001 0.00014 0.00033 0.00047 -0.00335 D29 -3.13774 -0.00001 0.00023 -0.00053 -0.00030 -3.13804 D30 1.19335 -0.00009 0.00135 0.00302 0.00437 1.19772 D31 -1.31511 -0.00016 0.00474 -0.00200 0.00274 -1.31237 D32 -2.61666 -0.00019 0.00526 -0.00278 0.00248 -2.61418 D33 -2.98080 0.00005 0.00184 0.00269 0.00453 -2.97627 D34 0.79393 -0.00001 0.00523 -0.00233 0.00290 0.79682 D35 -0.50763 -0.00005 0.00575 -0.00311 0.00264 -0.50499 D36 -0.87996 0.00010 0.00060 0.00363 0.00422 -0.87573 D37 2.89477 0.00003 0.00398 -0.00139 0.00259 2.89736 D38 1.59321 -0.00000 0.00450 -0.00218 0.00233 1.59555 D39 -0.03924 0.00006 0.00309 -0.00457 -0.00149 -0.04073 D40 -2.55910 -0.00011 0.00175 -0.00804 -0.00630 -2.56540 D41 2.46131 -0.00011 0.00142 -0.00182 -0.00039 2.46092 D42 -0.05855 -0.00028 0.00008 -0.00528 -0.00520 -0.06375 D43 0.07680 -0.00005 0.00067 -0.00358 -0.00291 0.07389 D44 2.66365 -0.00008 0.00225 -0.00218 0.00007 2.66372 D45 -2.39033 0.00034 -0.00405 0.00292 -0.00113 -2.39146 D46 0.19652 0.00030 -0.00248 0.00432 0.00184 0.19836 D47 -2.89637 -0.00020 -0.00027 0.00086 0.00061 -2.89576 D48 0.25807 -0.00017 -0.00127 0.00244 0.00117 0.25924 D49 -0.30667 0.00018 0.00114 0.00474 0.00589 -0.30078 D50 2.84777 0.00021 0.00013 0.00632 0.00644 2.85421 D51 2.26539 0.00010 0.00143 0.00171 0.00314 2.26853 D52 -0.86336 0.00013 0.00042 0.00328 0.00370 -0.85966 D53 0.10709 -0.00010 -0.00245 -0.00312 -0.00556 0.10153 D54 3.09330 -0.00004 0.00156 -0.00114 0.00045 3.09375 D55 -2.44296 -0.00013 -0.00373 -0.00552 -0.00926 -2.45222 D56 0.54326 -0.00008 0.00028 -0.00354 -0.00325 0.54000 D57 1.28002 -0.00001 -0.00343 -0.00360 -0.00704 1.27298 D58 -2.01696 0.00004 0.00059 -0.00162 -0.00103 -2.01798 D59 -0.18999 -0.00021 -0.00135 -0.00292 -0.00427 -0.19426 D60 -2.55052 -0.00006 -0.00152 0.00060 -0.00092 -2.55144 D61 2.32698 -0.00033 -0.00136 -0.00496 -0.00631 2.32067 D62 -0.03355 -0.00017 -0.00152 -0.00144 -0.00297 -0.03651 D63 3.13499 0.00006 -0.00161 0.00321 0.00159 3.13658 D64 -0.20277 0.00000 0.00001 -0.00115 -0.00114 -0.20391 D65 -0.01955 0.00003 -0.00060 0.00164 0.00103 -0.01852 D66 2.92587 -0.00003 0.00102 -0.00272 -0.00170 2.92417 D67 -2.81861 -0.00008 -0.00029 -0.00722 -0.00752 -2.82613 D68 0.53173 -0.00004 -0.00619 -0.00158 -0.00778 0.52395 D69 0.51503 -0.00001 -0.00178 -0.00296 -0.00475 0.51027 D70 -2.41782 0.00002 -0.00768 0.00268 -0.00502 -2.42284 D71 -0.28017 0.00014 0.00310 0.00432 0.00740 -0.27277 D72 2.63669 0.00012 0.00949 -0.00162 0.00785 2.64454 D73 2.72016 0.00010 0.00216 0.00134 0.00350 2.72365 D74 -0.25931 -0.00007 -0.00222 -0.00093 -0.00314 -0.26245 D75 -0.14424 0.00002 0.00381 0.00207 0.00588 -0.13835 D76 2.98308 0.00007 0.00291 0.00497 0.00789 2.99097 D77 1.17212 0.00007 0.00385 0.00337 0.00721 1.17933 D78 -1.98374 0.00013 0.00295 0.00627 0.00922 -1.97453 D79 -2.75367 -0.00006 0.00323 -0.00022 0.00301 -2.75066 D80 0.37366 0.00000 0.00233 0.00268 0.00501 0.37867 D81 0.01286 -0.00010 0.00012 -0.00403 -0.00391 0.00895 D82 -3.13707 -0.00008 0.00004 -0.00311 -0.00308 -3.14014 D83 -3.12717 0.00000 -0.00074 0.00044 -0.00030 -3.12747 D84 0.00609 0.00002 -0.00082 0.00135 0.00053 0.00662 D85 -3.01579 0.00001 -0.00037 0.00058 0.00021 -3.01558 D86 0.12656 0.00001 -0.00037 0.00036 -0.00001 0.12655 D87 0.13448 -0.00001 -0.00028 -0.00037 -0.00065 0.13383 D88 -3.00635 -0.00001 -0.00029 -0.00059 -0.00088 -3.00723 D89 -3.13342 -0.00001 0.00028 -0.00043 -0.00014 -3.13356 D90 0.01685 0.00000 -0.00024 0.00035 0.00011 0.01696 D91 0.00742 -0.00000 0.00029 -0.00021 0.00008 0.00750 D92 -3.12550 0.00001 -0.00023 0.00057 0.00033 -3.12517 D93 3.13507 0.00001 -0.00016 0.00030 0.00014 3.13521 D94 -0.00509 0.00000 -0.00001 0.00018 0.00017 -0.00492 D95 -0.00578 0.00000 -0.00016 0.00009 -0.00008 -0.00586 D96 3.13724 -0.00000 -0.00002 -0.00003 -0.00005 3.13719 D97 -0.00386 -0.00000 -0.00014 0.00005 -0.00009 -0.00395 D98 -3.14120 0.00001 -0.00040 0.00053 0.00013 -3.14107 D99 3.12918 -0.00001 0.00039 -0.00072 -0.00034 3.12885 D100 -0.00815 -0.00000 0.00012 -0.00025 -0.00012 -0.00828 D101 -0.00140 0.00000 -0.00014 0.00023 0.00009 -0.00131 D102 -3.14030 0.00000 -0.00004 0.00001 -0.00003 -3.14032 D103 3.13595 -0.00000 0.00011 -0.00024 -0.00012 3.13583 D104 -0.00294 -0.00001 0.00022 -0.00046 -0.00024 -0.00318 D105 0.00301 -0.00000 0.00027 -0.00035 -0.00009 0.00293 D106 -3.13997 -0.00000 0.00019 -0.00017 0.00003 -3.13995 D107 -3.14128 -0.00000 0.00016 -0.00013 0.00003 -3.14125 D108 -0.00108 0.00000 0.00009 0.00006 0.00014 -0.00094 D109 0.00063 0.00000 -0.00011 0.00019 0.00008 0.00071 D110 3.14077 0.00000 -0.00026 0.00031 0.00006 3.14083 D111 -3.13957 -0.00000 -0.00004 0.00001 -0.00003 -3.13960 D112 0.00058 0.00000 -0.00018 0.00013 -0.00006 0.00052 Item Value Threshold Converged? Maximum Force 0.001025 0.000002 NO RMS Force 0.000220 0.000001 NO Maximum Displacement 0.048854 0.000006 NO RMS Displacement 0.010260 0.000004 NO Predicted change in Energy=-2.935887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.591582 5.328616 7.269929 2 9 0 -1.131737 7.950798 3.842897 3 9 0 3.866140 9.619846 3.829012 4 8 0 3.101017 5.632600 4.902241 5 1 0 3.264409 5.382536 3.972164 6 7 0 5.306076 7.415624 0.959847 7 7 0 4.393587 6.020349 2.474123 8 7 0 4.968942 7.073533 3.092186 9 7 0 2.041414 7.551965 8.472580 10 7 0 -0.349484 9.378807 15.472020 11 6 0 4.617546 6.272272 1.197020 12 6 0 5.504799 7.893698 2.177091 13 6 0 4.930096 7.182474 4.543119 14 6 0 3.524328 6.936802 5.055342 15 6 0 2.408547 8.013274 4.909445 16 6 0 1.048338 7.523971 4.573778 17 6 0 0.100435 8.382667 4.154818 18 6 0 0.333162 9.814409 4.275828 19 6 0 1.622271 10.188463 4.209924 20 6 0 2.649800 9.353295 4.346224 21 6 0 3.051625 7.592347 6.284746 22 6 0 2.267791 6.934015 7.350449 23 6 0 0.966701 5.544209 8.851280 24 6 0 1.304355 6.776418 9.340792 25 6 0 0.949173 7.321257 10.664926 26 6 0 0.332885 6.522513 11.637804 27 6 0 -0.004525 7.048516 12.874776 28 6 0 0.278476 8.390878 13.154864 29 6 0 0.899010 9.198285 12.195505 30 6 0 1.230286 8.661250 10.960327 31 6 0 -0.068004 8.941446 14.437229 32 1 0 4.272164 5.608106 0.418265 33 1 0 6.016669 8.807477 2.441457 34 1 0 0.820756 6.470659 4.680805 35 1 0 -0.488015 10.449334 4.602231 36 1 0 3.677891 8.385313 6.680824 37 1 0 0.389933 4.761144 9.320948 38 1 0 0.119875 5.478611 11.436150 39 1 0 -0.480602 6.426889 13.624319 40 1 0 1.116607 10.236373 12.419575 41 1 0 1.710410 9.277092 10.209408 42 1 0 5.305563 8.164830 4.818723 43 1 0 5.574707 6.413040 4.976005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.102632 0.000000 3 F 5.952158 5.269221 0.000000 4 O 2.824314 4.940897 4.199447 0.000000 5 H 3.698176 5.093013 4.282215 0.976868 0.000000 6 N 7.613817 7.074167 3.894113 4.856329 4.168442 7 N 5.597275 6.010772 3.882049 2.777921 1.981408 8 N 5.648436 6.208981 2.871026 2.973504 2.557199 9 N 2.567489 5.626892 5.400786 4.189754 5.143528 10 N 9.351261 11.742556 12.385040 11.732870 12.699491 11 C 6.850341 6.547700 4.324146 4.054343 3.213104 12 C 6.915917 6.842644 2.897176 4.279856 3.814128 13 C 4.692330 6.150322 2.753676 2.424171 2.517992 14 C 3.350547 4.917027 2.969755 1.379701 1.912217 15 C 3.666975 3.697978 2.423425 2.479349 2.920920 16 C 3.519081 2.338610 3.589899 2.810456 3.139849 17 C 4.610278 1.342406 3.977096 4.138237 4.364044 18 C 5.538105 2.409649 3.566432 5.053804 5.322210 19 C 5.743056 3.567411 2.345926 4.839616 5.084298 20 C 5.085855 4.064524 1.348348 3.788974 4.035417 21 C 2.868238 4.857122 3.287068 2.398826 3.205710 22 C 1.743860 4.989345 4.708389 2.895111 3.848785 23 C 1.713951 5.939614 7.088070 4.489769 5.395495 24 C 2.543050 6.127035 6.710257 4.923114 5.882761 25 C 3.988647 7.160068 7.779584 6.378913 7.342479 26 C 4.699791 8.058888 9.113429 7.336369 8.285856 27 C 6.076176 9.146559 10.169544 8.672400 9.629014 28 C 6.762703 9.428419 10.067433 9.147711 10.113747 29 C 6.302007 8.685978 8.887057 8.411578 9.369012 30 C 4.985581 7.532709 7.663047 7.026576 7.982609 31 C 8.196155 10.693586 11.334549 10.578618 11.545059 32 H 7.362672 6.813109 5.281297 4.634460 3.700899 33 H 7.416064 7.334688 2.685149 4.963499 4.652765 34 H 2.932917 2.589427 4.462879 2.439460 2.767240 35 H 6.137026 2.689544 4.499399 6.014323 6.336411 36 H 3.747416 5.601353 3.113253 3.327697 4.065031 37 H 2.443903 6.519081 8.114947 5.256842 6.103952 38 H 4.421064 8.083052 9.436783 7.183515 8.099901 39 H 6.773361 9.920811 11.182003 9.462216 10.405761 40 H 7.129553 9.156326 9.040897 9.035647 9.976549 41 H 4.923934 7.097134 6.743449 6.586511 7.515696 42 H 5.276948 6.514360 2.273442 3.358450 3.553046 43 H 4.722643 6.973165 3.810301 2.594932 2.721602 6 7 8 9 10 6 N 0.000000 7 N 2.252213 0.000000 8 N 2.185763 1.349901 0.000000 9 N 8.192544 6.622693 6.143936 0.000000 10 N 15.698491 14.238023 13.669682 7.618786 0.000000 11 C 1.355573 1.320838 2.087379 7.823544 15.430410 12 C 1.322774 2.198285 1.340601 7.193400 14.602510 13 C 3.610480 2.432925 1.455535 4.890979 12.334452 14 C 4.491879 2.873707 2.441226 3.775576 11.378795 15 C 4.934794 3.720608 3.277371 3.611582 11.001791 16 C 5.585747 4.226124 4.215346 4.023387 11.142980 17 C 6.183989 5.180390 5.152221 4.806302 11.369863 18 C 6.440480 5.841925 5.513970 5.064534 11.225438 19 C 5.641105 5.297771 4.706626 5.029617 11.462032 20 C 4.719950 4.201677 3.485448 4.543318 11.523007 21 C 5.785183 4.335077 3.760015 2.410140 9.958161 22 C 7.092456 5.397440 5.044649 1.300879 8.876207 23 C 9.198212 7.255232 7.178017 2.308572 7.763419 24 C 9.309275 7.567440 7.250003 1.377868 6.862912 25 C 10.638612 8.980289 8.577079 2.460202 5.387781 26 C 11.813088 10.035663 9.737773 3.741321 4.829623 27 C 13.050011 11.339052 10.974291 4.880436 3.506413 28 C 13.226728 11.688959 11.180042 5.073017 2.596065 29 C 12.200006 10.808174 10.195555 4.227958 3.510965 30 C 10.870753 9.433795 8.854718 2.842064 4.833832 31 C 14.589336 13.097882 12.552686 6.477449 1.158148 32 H 2.151605 2.100295 3.127751 8.580607 16.192385 33 H 2.153455 3.225452 2.127849 7.331671 14.513782 34 H 5.903946 4.223428 4.482701 4.127564 11.237309 35 H 7.486111 6.926384 6.592014 5.456406 10.923256 36 H 6.026680 4.878690 4.033101 2.565719 9.720694 37 H 10.055981 8.030807 8.069197 3.351984 7.726916 38 H 11.849119 9.943642 9.781561 4.095589 5.632058 39 H 13.958943 12.175790 11.876089 5.845235 3.484969 40 H 12.523325 11.288289 10.575643 4.862107 3.493173 41 H 10.096944 8.811382 8.131946 2.470263 5.652309 42 H 3.930934 3.305700 2.070066 4.937707 12.122130 43 H 4.148116 2.794399 2.086139 5.099740 12.412016 11 12 13 14 15 11 C 0.000000 12 C 2.092075 0.000000 13 C 3.481743 2.536575 0.000000 14 C 4.064895 3.622464 1.516216 0.000000 15 C 4.657559 4.131202 2.680044 1.557256 0.000000 16 C 5.070354 5.073544 3.896872 2.589826 1.484000 17 C 5.797122 5.775608 4.991680 3.824201 2.456276 18 C 6.354663 5.902513 5.303804 4.367128 2.820067 19 C 5.778046 4.946957 4.482042 3.860810 2.416404 20 C 4.825164 3.871251 3.154518 2.665912 1.473458 21 C 5.484493 4.793924 2.594208 1.471265 1.575494 22 C 6.619965 6.177608 3.876945 2.616565 2.672661 23 C 8.511547 8.405904 6.078870 4.784341 4.869627 24 C 8.806385 8.379180 6.027317 4.828984 4.731373 25 C 10.207769 9.650116 7.303665 6.184388 5.977810 26 C 11.288530 10.868943 8.479649 7.327056 7.197330 27 C 12.583166 12.062646 9.684262 8.579559 8.378554 28 C 12.895970 12.168530 9.862046 8.846024 8.524477 29 C 11.973125 11.103326 8.881000 7.936531 7.534562 30 C 10.606739 9.798256 7.553538 6.565455 6.198496 31 C 14.296223 13.507956 11.223564 10.244181 9.888047 32 H 1.080215 3.136365 4.463847 4.881309 5.424813 33 H 3.151735 1.080228 2.870236 4.067380 4.443002 34 H 5.156716 5.498534 4.172806 2.768911 2.225537 35 H 7.423615 6.951719 6.327069 5.351831 3.797215 36 H 5.951470 4.884966 2.754019 2.182649 2.210754 37 H 9.281941 9.327885 7.021650 5.723051 5.840592 38 H 11.211543 10.979991 8.576435 7.377759 7.366166 39 H 13.433271 13.000599 10.597865 9.472425 9.317340 40 H 12.406305 11.386520 9.268633 8.421177 7.938094 41 H 9.934964 8.990511 6.845483 5.944043 5.493109 42 H 4.143896 2.662973 1.087178 2.176428 2.902396 43 H 3.900859 3.167199 1.093134 2.117705 3.548204 16 17 18 19 20 16 C 0.000000 17 C 1.345885 0.000000 18 C 2.417924 1.455572 0.000000 19 C 2.749783 2.362186 1.343898 0.000000 20 C 2.441902 2.734596 2.363131 1.331127 0.000000 21 C 2.635383 3.724342 4.045164 3.617701 2.649580 22 C 3.089501 4.124086 4.636028 4.568482 3.876109 23 C 4.714144 5.555540 6.290528 6.598565 6.134940 24 C 4.832060 5.560916 5.985521 6.170003 5.778947 25 C 6.095327 6.650447 6.885916 7.095138 6.851810 26 C 7.170443 7.714226 8.064444 8.383025 8.157730 27 C 8.380999 8.822054 9.039142 9.358707 9.224622 28 C 8.659056 9.001810 8.992591 9.222204 9.172871 29 C 7.804893 8.121306 7.963735 8.079175 8.043663 30 C 6.489570 6.904283 6.842305 6.932098 6.800023 31 C 10.027120 10.298960 10.206717 10.440779 10.458703 32 H 5.597488 6.250067 6.934660 6.509860 5.664571 33 H 5.556842 6.173969 6.056491 4.934098 3.906643 34 H 1.082919 2.109810 3.403295 3.832261 3.430296 35 H 3.304382 2.194895 1.088118 2.162237 3.333575 36 H 3.477945 4.379373 4.360451 3.685413 2.728428 37 H 5.531938 6.315706 7.140864 7.556257 7.137418 38 H 7.220643 7.839114 8.373460 8.755469 8.466448 39 H 9.244108 9.686801 9.976562 10.353857 10.219898 40 H 8.301706 8.530829 8.192219 8.225349 8.264957 41 H 5.939032 6.328513 6.114973 6.068952 5.938450 42 H 4.312153 5.251817 5.266937 4.246454 2.947675 43 H 4.678031 5.875495 6.287555 5.519280 4.194855 21 22 23 24 25 21 C 0.000000 22 C 1.477674 0.000000 23 C 3.889585 2.424229 0.000000 24 C 3.613600 2.216869 1.368200 0.000000 25 C 4.866186 3.588100 2.539196 1.475240 0.000000 26 C 6.098468 4.721716 3.020516 2.506888 1.401533 27 C 7.284524 5.974505 4.403945 3.778392 2.422265 28 C 7.451612 6.306429 5.205574 4.266855 2.791723 29 C 6.492292 5.520421 4.953856 3.765518 2.422483 30 C 5.130389 4.134123 3.772731 2.486156 1.400667 31 C 8.832617 7.727106 6.619264 5.704769 4.229650 32 H 6.312093 7.336942 9.057920 9.475459 10.907392 33 H 5.003888 6.454622 8.788454 8.598367 9.773116 34 H 2.967757 3.071744 4.274632 4.694980 6.045636 35 H 4.849978 5.244487 6.650629 6.257544 6.971846 36 H 1.085303 2.131442 4.487015 3.911220 4.944813 37 H 4.931413 3.482899 1.080018 2.213118 2.945030 38 H 6.292852 4.839906 2.720839 2.734560 2.162837 39 H 8.228259 6.868208 5.065146 4.653691 3.406194 40 H 6.954947 6.158476 5.896745 4.635239 3.406572 41 H 4.476628 3.738226 4.041291 2.678198 2.147620 42 H 2.749036 4.141570 6.477260 6.195681 7.339471 43 H 3.077258 4.104278 6.083284 6.117133 7.388115 26 27 28 29 30 26 C 0.000000 27 C 1.385866 0.000000 28 C 2.407326 1.400169 0.000000 29 C 2.791287 2.428845 1.399048 0.000000 30 C 2.416299 2.791197 2.407288 1.387017 0.000000 31 C 3.721388 2.455295 1.437928 2.454874 3.721950 32 H 11.926110 13.248755 13.635039 12.766007 11.389020 33 H 11.049853 12.173859 12.160488 11.022006 9.772512 34 H 6.974277 8.255675 8.705802 7.994798 6.663243 35 H 8.098956 8.957361 8.830191 7.819641 6.824602 36 H 6.263445 7.328864 7.312266 6.228548 4.937718 37 H 2.910927 4.244686 5.280748 5.311351 4.313303 38 H 1.084329 2.133008 3.385325 3.875518 3.404205 39 H 2.148755 1.083921 2.157276 3.409615 3.875095 40 H 3.875324 3.409776 2.156146 1.084058 2.150195 41 H 3.394937 3.874498 3.392863 2.146896 1.083356 42 H 8.597941 9.713042 9.737245 8.654632 7.387396 43 H 8.477515 9.691349 9.942617 9.041069 7.729202 31 32 33 34 35 31 C 0.000000 32 H 15.049238 0.000000 33 H 13.451384 4.168042 0.000000 34 H 10.103589 5.552068 6.121511 0.000000 35 H 9.958781 7.975109 7.048088 4.189142 0.000000 36 H 8.631502 6.876458 4.860076 3.978592 5.092691 37 H 6.622761 9.749196 9.765263 4.963767 7.442620 38 H 4.586175 11.775060 11.258686 6.863678 8.472311 39 H 2.674707 14.059127 13.150594 9.037804 9.878167 40 H 2.674148 13.244238 11.207818 8.611428 7.983172 41 H 4.598900 10.765246 8.894125 6.263626 6.135769 42 H 11.045090 5.193147 2.563213 4.796116 6.231483 43 H 11.302557 4.808069 3.514625 4.763456 7.293009 36 37 38 39 40 36 H 0.000000 37 H 5.560173 0.000000 38 H 6.612224 2.249837 0.000000 39 H 8.327101 4.695906 2.459245 0.000000 40 H 6.551325 6.333062 4.959525 4.302865 0.000000 41 H 4.137288 4.788195 4.296877 4.958408 2.481463 42 H 2.483012 7.484552 8.825954 10.678889 8.922533 43 H 3.224001 6.963417 8.506575 10.557476 9.481523 41 42 43 41 H 0.000000 42 H 6.574324 0.000000 43 H 7.108030 1.779310 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3261309 0.0636938 0.0617741 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8032573138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-62017.chk" B after Tr= 0.009679 -0.002778 0.002027 Rot= 1.000000 0.000033 0.000057 -0.000281 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 858 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1768 1272. Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1754.22317558 A.U. after 11 cycles NFock= 11 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 0.000235127 0.000030507 0.000082575 2 9 0.000463528 0.000218200 0.000088540 3 9 0.000562894 -0.000061356 -0.000147588 4 8 0.000159191 0.000239671 0.000303122 5 1 -0.000011519 -0.000164864 -0.000781409 6 7 -0.000269550 -0.000266564 0.001106096 7 7 -0.000302230 -0.000012531 -0.000127747 8 7 -0.000068512 0.000281619 0.000838505 9 7 0.000013899 -0.000297538 -0.000269176 10 7 0.000167646 0.000085966 -0.000373049 11 6 0.000069499 -0.000146969 -0.000492548 12 6 0.000312625 0.000217342 -0.000631086 13 6 0.000126430 -0.000143947 -0.000322782 14 6 -0.000192510 0.000057551 0.000201894 15 6 -0.000229819 0.000238705 -0.000323855 16 6 0.000397063 -0.000240811 0.000064701 17 6 -0.000770986 0.000115800 -0.000145168 18 6 0.000376123 -0.000713797 0.000070128 19 6 0.000075984 0.000548292 -0.000111969 20 6 -0.000587974 -0.000289752 0.000225608 21 6 0.000177440 -0.000054835 0.000077686 22 6 -0.000118153 0.000177058 0.000173149 23 6 -0.000079289 0.000118422 -0.000096965 24 6 -0.000015871 -0.000011602 0.000129569 25 6 0.000004493 -0.000182130 0.000010686 26 6 0.000023558 0.000332077 0.000140737 27 6 0.000152400 -0.000011093 -0.000378645 28 6 0.000069119 0.000435856 0.000148025 29 6 -0.000034054 -0.000510978 -0.000293662 30 6 -0.000004227 0.000170043 0.000108133 31 6 -0.000306928 -0.000321792 0.000564613 32 1 -0.000017049 -0.000058645 -0.000096215 33 1 -0.000054650 0.000177171 -0.000031365 34 1 -0.000091767 -0.000030482 0.000082392 35 1 -0.000115482 0.000065147 -0.000025663 36 1 -0.000008073 0.000089184 0.000087965 37 1 -0.000079309 0.000004414 0.000113741 38 1 -0.000006120 -0.000125094 -0.000083468 39 1 -0.000036583 0.000026155 0.000122811 40 1 -0.000016001 0.000078098 0.000092078 41 1 0.000031647 -0.000058715 -0.000111585 42 1 -0.000069516 0.000128236 -0.000011008 43 1 0.000067507 -0.000132020 0.000022200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106096 RMS 0.000271204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783704 RMS 0.000171366 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= -2.34D-05 DEPred=-2.94D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 5.3681D-01 1.4655D-01 Trust test= 7.96D-01 RLast= 4.88D-02 DXMaxT set to 3.19D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00398 0.00998 0.01042 0.01103 0.01173 Eigenvalues --- 0.01435 0.01537 0.01564 0.01574 0.01640 Eigenvalues --- 0.01768 0.01787 0.01838 0.01895 0.01976 Eigenvalues --- 0.02047 0.02091 0.02100 0.02106 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02311 0.02373 0.02381 0.02480 Eigenvalues --- 0.02503 0.02556 0.02585 0.02605 0.02705 Eigenvalues --- 0.02956 0.03447 0.04614 0.05227 0.05747 Eigenvalues --- 0.06643 0.09202 0.09292 0.11361 0.12678 Eigenvalues --- 0.13146 0.15713 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16084 Eigenvalues --- 0.16121 0.17801 0.18062 0.20443 0.20801 Eigenvalues --- 0.22010 0.22638 0.23008 0.23183 0.23413 Eigenvalues --- 0.23725 0.24146 0.24281 0.24496 0.24631 Eigenvalues --- 0.24892 0.24993 0.24999 0.25000 0.25104 Eigenvalues --- 0.29031 0.29832 0.30385 0.30720 0.31389 Eigenvalues --- 0.33052 0.33393 0.33983 0.34332 0.34919 Eigenvalues --- 0.34993 0.35053 0.35142 0.35234 0.35267 Eigenvalues --- 0.35380 0.35436 0.35501 0.35530 0.35631 Eigenvalues --- 0.35914 0.35935 0.36042 0.39729 0.41186 Eigenvalues --- 0.41854 0.42464 0.42989 0.45755 0.45924 Eigenvalues --- 0.46693 0.47823 0.48052 0.48417 0.48793 Eigenvalues --- 0.49695 0.51391 0.51791 0.53399 0.54668 Eigenvalues --- 0.55020 0.56444 0.58384 0.58835 0.61205 Eigenvalues --- 0.62082 0.65292 1.29720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.50212283D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06464 0.68210 -0.35389 -0.34811 -0.04474 Iteration 1 RMS(Cart)= 0.00925397 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00004076 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29542 -0.00005 -0.00034 -0.00009 -0.00042 3.29499 R2 3.23890 0.00010 -0.00033 0.00044 0.00012 3.23902 R3 2.53678 -0.00052 0.00147 -0.00126 0.00021 2.53699 R4 2.54801 0.00055 -0.00103 0.00111 0.00008 2.54808 R5 1.84601 0.00078 -0.00133 0.00194 0.00061 1.84663 R6 2.60726 -0.00006 -0.00075 0.00011 -0.00064 2.60661 R7 2.56166 -0.00020 0.00037 -0.00068 -0.00030 2.56136 R8 2.49968 -0.00044 0.00091 -0.00099 -0.00008 2.49960 R9 2.55094 0.00047 -0.00133 0.00118 -0.00016 2.55079 R10 2.49602 0.00000 0.00014 0.00002 0.00017 2.49619 R11 2.53337 0.00021 -0.00077 0.00068 -0.00009 2.53328 R12 2.75056 -0.00059 0.00089 -0.00133 -0.00044 2.75012 R13 2.45831 -0.00031 0.00057 -0.00062 -0.00004 2.45826 R14 2.60379 -0.00003 -0.00027 -0.00021 -0.00047 2.60332 R15 2.18858 -0.00034 0.00018 -0.00031 -0.00013 2.18846 R16 2.04131 0.00011 -0.00024 0.00035 0.00012 2.04142 R17 2.04133 0.00011 -0.00015 0.00030 0.00016 2.04149 R18 2.86523 -0.00027 -0.00055 -0.00005 -0.00060 2.86463 R19 2.05447 0.00009 0.00004 0.00000 0.00004 2.05451 R20 2.06572 0.00014 -0.00018 0.00053 0.00035 2.06607 R21 2.94279 -0.00034 0.00189 -0.00036 0.00152 2.94431 R22 2.78029 0.00016 -0.00084 0.00040 -0.00046 2.77983 R23 2.80435 -0.00016 -0.00115 0.00022 -0.00093 2.80342 R24 2.78443 -0.00020 -0.00257 0.00140 -0.00116 2.78327 R25 2.97725 0.00018 0.00164 0.00022 0.00187 2.97912 R26 2.54335 0.00015 -0.00005 0.00016 0.00010 2.54345 R27 2.04642 0.00006 -0.00019 0.00022 0.00004 2.04646 R28 2.75063 -0.00020 -0.00109 -0.00025 -0.00134 2.74929 R29 2.53960 0.00008 0.00181 -0.00073 0.00108 2.54068 R30 2.05624 0.00012 -0.00012 0.00029 0.00017 2.05641 R31 2.51546 0.00000 0.00195 -0.00078 0.00118 2.51664 R32 2.79240 0.00007 -0.00008 0.00003 -0.00005 2.79235 R33 2.05093 0.00009 -0.00019 0.00034 0.00015 2.05108 R34 2.58552 -0.00012 0.00021 -0.00021 0.00000 2.58553 R35 2.04094 0.00009 -0.00019 0.00026 0.00007 2.04101 R36 2.78780 -0.00008 0.00024 -0.00028 -0.00003 2.78777 R37 2.64851 -0.00016 0.00025 -0.00048 -0.00023 2.64829 R38 2.64688 -0.00006 -0.00025 -0.00020 -0.00045 2.64642 R39 2.61891 -0.00012 0.00031 -0.00019 0.00013 2.61903 R40 2.04908 0.00014 -0.00029 0.00045 0.00016 2.04924 R41 2.64594 -0.00004 -0.00011 -0.00015 -0.00026 2.64567 R42 2.04831 0.00008 -0.00021 0.00027 0.00007 2.04838 R43 2.64382 -0.00003 -0.00006 -0.00011 -0.00017 2.64365 R44 2.71729 0.00012 0.00001 0.00039 0.00039 2.71768 R45 2.62108 -0.00007 0.00037 -0.00009 0.00028 2.62136 R46 2.04857 0.00009 -0.00026 0.00030 0.00004 2.04861 R47 2.04725 0.00006 -0.00007 0.00022 0.00015 2.04740 A1 1.55377 0.00003 -0.00019 -0.00009 -0.00028 1.55348 A2 1.87163 0.00003 -0.00068 0.00048 -0.00021 1.87142 A3 1.79275 0.00070 -0.00225 0.00250 0.00026 1.79301 A4 1.79427 0.00008 -0.00117 0.00112 -0.00006 1.79422 A5 1.91256 -0.00005 0.00077 -0.00061 0.00016 1.91272 A6 2.09836 -0.00023 0.00121 -0.00094 0.00026 2.09862 A7 2.27224 0.00028 -0.00199 0.00156 -0.00044 2.27180 A8 1.94899 0.00019 -0.00051 0.00060 0.00009 1.94908 A9 2.00002 -0.00039 0.00181 -0.00194 -0.00013 1.99988 A10 2.15899 0.00017 -0.00083 0.00073 -0.00010 2.15888 A11 2.12418 0.00022 -0.00098 0.00121 0.00023 2.12442 A12 1.92515 -0.00034 0.00084 -0.00106 -0.00022 1.92493 A13 2.21695 0.00011 -0.00036 0.00011 -0.00025 2.21670 A14 2.14108 0.00022 -0.00047 0.00094 0.00047 2.14155 A15 1.92770 -0.00073 0.00075 -0.00222 -0.00147 1.92624 A16 1.88716 0.00023 -0.00132 0.00130 -0.00001 1.88715 A17 1.90322 0.00021 0.00139 -0.00094 0.00044 1.90366 A18 1.96164 0.00015 -0.00089 0.00079 -0.00010 1.96154 A19 1.87434 0.00020 0.00062 0.00011 0.00073 1.87507 A20 1.90919 -0.00005 -0.00046 0.00090 0.00044 1.90962 A21 1.98246 -0.00010 0.00212 -0.00242 -0.00032 1.98214 A22 2.00778 0.00011 0.00064 -0.00108 -0.00044 2.00733 A23 1.99910 0.00024 -0.00049 0.00213 0.00163 2.00074 A24 2.11842 -0.00016 -0.00420 0.00271 -0.00149 2.11693 A25 2.10364 -0.00008 0.00053 0.00008 0.00062 2.10426 A26 2.03757 0.00002 0.00081 -0.00157 -0.00075 2.03682 A27 2.14976 -0.00027 -0.00185 0.00165 -0.00021 2.14956 A28 1.94279 0.00021 0.00072 0.00031 0.00103 1.94382 A29 2.07543 0.00001 0.00020 -0.00043 -0.00022 2.07521 A30 2.10577 -0.00017 0.00022 -0.00029 -0.00006 2.10571 A31 2.10086 -0.00019 -0.00109 0.00015 -0.00096 2.09991 A32 2.08400 0.00015 0.00061 0.00017 0.00079 2.08480 A33 2.09824 0.00004 0.00049 -0.00034 0.00016 2.09840 A34 2.11010 0.00011 -0.00121 0.00071 -0.00050 2.10960 A35 2.07433 -0.00002 -0.00022 -0.00012 -0.00034 2.07399 A36 2.08183 -0.00008 0.00146 -0.00072 0.00073 2.08256 A37 2.00763 0.00039 0.00207 0.00069 0.00276 2.01038 A38 2.06943 -0.00020 -0.00054 -0.00044 -0.00098 2.06845 A39 2.18488 -0.00016 -0.00101 -0.00021 -0.00123 2.18365 A40 2.16615 -0.00046 -0.00440 0.00042 -0.00398 2.16217 A41 2.06475 -0.00033 -0.00172 0.00101 -0.00072 2.06403 A42 2.13299 0.00017 -0.00081 -0.00059 -0.00141 2.13158 A43 2.07527 0.00016 0.00297 -0.00049 0.00246 2.07773 A44 2.18287 0.00022 0.00029 0.00036 0.00066 2.18353 A45 2.03209 -0.00004 -0.00052 0.00094 0.00042 2.03251 A46 2.13185 0.00019 -0.00092 0.00010 -0.00082 2.13102 A47 1.93789 -0.00004 -0.00136 0.00020 -0.00116 1.93673 A48 1.94809 -0.00013 0.00110 -0.00097 0.00012 1.94821 A49 1.99288 -0.00010 0.00040 -0.00018 0.00022 1.99310 A50 2.19264 0.00019 -0.00010 0.00052 0.00042 2.19306 A51 2.09761 -0.00010 -0.00032 -0.00032 -0.00064 2.09697 A52 1.93201 -0.00007 0.00017 0.00004 0.00022 1.93223 A53 2.09986 0.00014 -0.00107 0.00081 -0.00026 2.09960 A54 2.25130 -0.00007 0.00091 -0.00086 0.00005 2.25135 A55 1.99708 -0.00006 0.00010 -0.00036 -0.00025 1.99683 A56 2.07886 -0.00003 0.00012 -0.00023 -0.00011 2.07874 A57 2.20723 0.00009 -0.00023 0.00059 0.00036 2.20759 A58 2.11582 0.00010 -0.00026 0.00060 0.00034 2.11617 A59 2.08783 -0.00006 0.00014 -0.00030 -0.00016 2.08767 A60 2.07953 -0.00004 0.00012 -0.00030 -0.00018 2.07935 A61 2.10636 0.00006 -0.00009 0.00024 0.00015 2.10651 A62 2.10128 -0.00009 0.00042 -0.00065 -0.00023 2.10104 A63 2.07552 0.00004 -0.00032 0.00041 0.00008 2.07560 A64 2.08658 0.00010 -0.00039 0.00059 0.00021 2.08679 A65 2.10189 0.00005 -0.00034 0.00053 0.00019 2.10209 A66 2.09470 -0.00016 0.00073 -0.00113 -0.00040 2.09430 A67 2.10106 -0.00023 0.00077 -0.00126 -0.00049 2.10057 A68 2.09068 -0.00003 -0.00026 0.00030 0.00005 2.09072 A69 2.09144 0.00027 -0.00051 0.00095 0.00044 2.09189 A70 2.08649 0.00018 -0.00065 0.00101 0.00036 2.08685 A71 2.09432 -0.00017 0.00085 -0.00122 -0.00037 2.09395 A72 2.10238 -0.00001 -0.00020 0.00021 0.00001 2.10239 A73 2.10632 -0.00007 0.00025 -0.00028 -0.00004 2.10628 A74 2.07899 -0.00008 0.00060 -0.00084 -0.00024 2.07874 A75 2.09788 0.00015 -0.00084 0.00112 0.00028 2.09816 A76 3.13570 0.00053 0.00309 0.01064 0.01373 3.14943 A77 3.14171 -0.00001 -0.00001 -0.00026 -0.00027 3.14144 D1 0.00751 0.00010 0.00238 -0.00147 0.00091 0.00842 D2 3.13748 0.00008 0.00058 0.00027 0.00085 3.13833 D3 -0.00893 -0.00010 -0.00217 0.00127 -0.00090 -0.00983 D4 3.12801 -0.00004 -0.00089 0.00039 -0.00050 3.12751 D5 -0.88574 0.00002 -0.00284 -0.00128 -0.00412 -0.88986 D6 1.66592 -0.00027 -0.00651 -0.00148 -0.00799 1.65793 D7 2.88473 -0.00002 -0.00600 -0.00101 -0.00701 2.87772 D8 -0.00768 0.00005 -0.00029 0.00124 0.00096 -0.00672 D9 3.13441 -0.00001 -0.00089 0.00078 -0.00011 3.13429 D10 0.00583 0.00000 0.00161 -0.00181 -0.00020 0.00563 D11 -3.13395 0.00006 -0.00206 0.00329 0.00123 -3.13272 D12 -0.00218 0.00008 0.00208 -0.00099 0.00108 -0.00110 D13 3.13176 0.00004 0.00043 -0.00041 0.00002 3.13178 D14 0.00623 -0.00009 -0.00110 -0.00018 -0.00128 0.00495 D15 -3.13585 -0.00003 -0.00051 0.00027 -0.00023 -3.13608 D16 -0.00247 -0.00005 -0.00243 0.00186 -0.00057 -0.00304 D17 3.13740 -0.00011 0.00106 -0.00298 -0.00193 3.13547 D18 -3.13541 -0.00001 -0.00058 0.00122 0.00063 -3.13478 D19 0.00445 -0.00006 0.00290 -0.00363 -0.00073 0.00373 D20 -0.83597 0.00001 0.00668 0.00026 0.00693 -0.82903 D21 -2.98899 0.00014 0.00818 -0.00018 0.00799 -2.98100 D22 1.21983 -0.00005 0.00870 -0.00148 0.00723 1.22706 D23 2.29619 -0.00003 0.00466 0.00096 0.00562 2.30182 D24 0.14317 0.00009 0.00616 0.00052 0.00668 0.14985 D25 -1.93119 -0.00010 0.00669 -0.00077 0.00592 -1.92528 D26 -0.00384 -0.00007 -0.00187 0.00123 -0.00064 -0.00448 D27 -3.13450 -0.00005 -0.00018 -0.00041 -0.00060 -3.13510 D28 -0.00335 -0.00001 0.00013 -0.00022 -0.00008 -0.00343 D29 -3.13804 0.00001 0.00117 -0.00079 0.00038 -3.13766 D30 1.19772 -0.00010 0.00366 -0.00272 0.00094 1.19866 D31 -1.31237 0.00011 0.00559 -0.00092 0.00466 -1.30771 D32 -2.61418 0.00007 0.00667 -0.00228 0.00439 -2.60979 D33 -2.97627 -0.00021 0.00190 -0.00207 -0.00017 -2.97643 D34 0.79682 -0.00000 0.00383 -0.00027 0.00355 0.80038 D35 -0.50499 -0.00004 0.00491 -0.00163 0.00329 -0.50170 D36 -0.87573 -0.00005 0.00121 -0.00040 0.00080 -0.87493 D37 2.89736 0.00016 0.00313 0.00140 0.00452 2.90188 D38 1.59555 0.00012 0.00421 0.00004 0.00425 1.59980 D39 -0.04073 0.00025 -0.00021 0.00260 0.00238 -0.03836 D40 -2.56540 0.00023 0.00006 0.00186 0.00192 -2.56348 D41 2.46092 -0.00004 -0.00171 0.00036 -0.00136 2.45957 D42 -0.06375 -0.00005 -0.00144 -0.00039 -0.00182 -0.06556 D43 0.07389 -0.00002 -0.00204 0.00196 -0.00008 0.07381 D44 2.66372 0.00004 0.00010 0.00239 0.00250 2.66622 D45 -2.39146 -0.00006 -0.00601 0.00314 -0.00287 -2.39433 D46 0.19836 -0.00001 -0.00387 0.00358 -0.00029 0.19807 D47 -2.89576 0.00015 0.00249 0.00037 0.00286 -2.89289 D48 0.25924 0.00016 0.00189 0.00158 0.00346 0.26270 D49 -0.30078 0.00000 0.00134 0.00159 0.00293 -0.29785 D50 2.85421 0.00002 0.00074 0.00280 0.00353 2.85775 D51 2.26853 0.00003 0.00326 0.00086 0.00413 2.27267 D52 -0.85966 0.00005 0.00266 0.00207 0.00473 -0.85493 D53 0.10153 -0.00000 -0.00322 -0.00099 -0.00422 0.09731 D54 3.09375 0.00000 -0.00030 -0.00155 -0.00185 3.09190 D55 -2.45222 0.00003 -0.00305 -0.00109 -0.00413 -2.45635 D56 0.54000 0.00004 -0.00013 -0.00164 -0.00176 0.53824 D57 1.27298 -0.00007 -0.00501 -0.00030 -0.00530 1.26768 D58 -2.01798 -0.00006 -0.00209 -0.00085 -0.00293 -2.02092 D59 -0.19426 -0.00006 -0.00034 -0.00198 -0.00232 -0.19657 D60 -2.55144 -0.00002 0.00066 -0.00074 -0.00008 -2.55152 D61 2.32067 0.00010 0.00192 -0.00258 -0.00066 2.32002 D62 -0.03651 0.00014 0.00293 -0.00134 0.00158 -0.03493 D63 3.13658 0.00002 0.00073 -0.00035 0.00036 3.13694 D64 -0.20391 0.00005 0.00084 -0.00113 -0.00029 -0.20421 D65 -0.01852 0.00000 0.00133 -0.00157 -0.00024 -0.01876 D66 2.92417 0.00004 0.00145 -0.00234 -0.00089 2.92328 D67 -2.82613 0.00009 -0.00310 0.00017 -0.00294 -2.82906 D68 0.52395 -0.00002 -0.00546 0.00000 -0.00547 0.51848 D69 0.51027 0.00003 -0.00309 0.00084 -0.00228 0.50799 D70 -2.42284 -0.00007 -0.00546 0.00067 -0.00481 -2.42765 D71 -0.27277 -0.00005 0.00416 -0.00089 0.00326 -0.26951 D72 2.64454 0.00006 0.00681 -0.00072 0.00606 2.65060 D73 2.72365 -0.00001 0.00066 0.00086 0.00152 2.72517 D74 -0.26245 0.00003 -0.00232 0.00129 -0.00102 -0.26348 D75 -0.13835 0.00009 0.00614 -0.00008 0.00606 -0.13229 D76 2.99097 0.00007 0.00425 0.00176 0.00601 2.99698 D77 1.17933 0.00003 0.00648 -0.00021 0.00627 1.18560 D78 -1.97453 0.00000 0.00459 0.00163 0.00622 -1.96831 D79 -2.75066 0.00002 0.00451 -0.00099 0.00352 -2.74714 D80 0.37867 0.00000 0.00262 0.00084 0.00346 0.38213 D81 0.00895 0.00008 0.00165 -0.00089 0.00076 0.00971 D82 -3.14014 0.00006 0.00052 -0.00026 0.00026 -3.13989 D83 -3.12747 0.00001 0.00024 0.00008 0.00032 -3.12716 D84 0.00662 -0.00001 -0.00089 0.00070 -0.00019 0.00643 D85 -3.01558 -0.00002 -0.00081 0.00016 -0.00065 -3.01623 D86 0.12655 -0.00001 -0.00084 0.00034 -0.00051 0.12604 D87 0.13383 0.00000 0.00037 -0.00049 -0.00012 0.13371 D88 -3.00723 0.00001 0.00033 -0.00031 0.00002 -3.00721 D89 -3.13356 0.00000 0.00012 -0.00006 0.00006 -3.13350 D90 0.01696 0.00000 0.00001 0.00011 0.00013 0.01708 D91 0.00750 -0.00001 0.00015 -0.00023 -0.00008 0.00742 D92 -3.12517 -0.00001 0.00005 -0.00006 -0.00001 -3.12518 D93 3.13521 -0.00001 -0.00012 0.00001 -0.00011 3.13510 D94 -0.00492 -0.00001 0.00001 -0.00010 -0.00009 -0.00501 D95 -0.00586 0.00000 -0.00015 0.00018 0.00003 -0.00583 D96 3.13719 0.00000 -0.00002 0.00007 0.00005 3.13724 D97 -0.00395 0.00000 -0.00007 0.00013 0.00006 -0.00389 D98 -3.14107 0.00000 -0.00010 0.00017 0.00007 -3.14100 D99 3.12885 0.00000 0.00004 -0.00004 -0.00001 3.12884 D100 -0.00828 0.00000 0.00001 -0.00000 0.00000 -0.00827 D101 -0.00131 -0.00000 -0.00002 0.00003 0.00001 -0.00130 D102 -3.14032 -0.00000 -0.00005 -0.00006 -0.00011 -3.14043 D103 3.13583 0.00000 0.00001 -0.00000 0.00000 3.13583 D104 -0.00318 -0.00000 -0.00002 -0.00009 -0.00012 -0.00330 D105 0.00293 -0.00000 0.00002 -0.00009 -0.00007 0.00286 D106 -3.13995 -0.00000 0.00010 -0.00013 -0.00003 -3.13998 D107 -3.14125 0.00000 0.00006 -0.00000 0.00006 -3.14119 D108 -0.00094 0.00000 0.00013 -0.00004 0.00009 -0.00085 D109 0.00071 0.00000 0.00006 -0.00002 0.00005 0.00075 D110 3.14083 0.00000 -0.00007 0.00009 0.00002 3.14085 D111 -3.13960 0.00000 -0.00001 0.00002 0.00001 -3.13959 D112 0.00052 0.00000 -0.00014 0.00013 -0.00001 0.00051 Item Value Threshold Converged? Maximum Force 0.000784 0.000002 NO RMS Force 0.000171 0.000001 NO Maximum Displacement 0.049854 0.000006 NO RMS Displacement 0.009254 0.000004 NO Predicted change in Energy=-1.841404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602248 5.319792 7.275330 2 9 0 -1.126470 7.948865 3.847845 3 9 0 3.872810 9.616884 3.839762 4 8 0 3.104810 5.628574 4.899803 5 1 0 3.261851 5.383780 3.966893 6 7 0 5.294571 7.427612 0.958438 7 7 0 4.378548 6.031088 2.469188 8 7 0 4.964768 7.076413 3.090197 9 7 0 2.045073 7.546655 8.473985 10 7 0 -0.356764 9.401289 15.459706 11 6 0 4.599340 6.287851 1.192407 12 6 0 5.502282 7.897775 2.177219 13 6 0 4.932939 7.178515 4.541565 14 6 0 3.528940 6.931648 5.057113 15 6 0 2.413031 8.009487 4.913709 16 6 0 1.053024 7.520493 4.578949 17 6 0 0.106309 8.380017 4.158838 18 6 0 0.339783 9.811074 4.277974 19 6 0 1.628898 10.187671 4.215090 20 6 0 2.654752 9.349666 4.352673 21 6 0 3.058359 7.585254 6.288074 22 6 0 2.274426 6.926751 7.353565 23 6 0 0.973383 5.538139 8.854791 24 6 0 1.308035 6.771880 9.342506 25 6 0 0.949391 7.319310 10.664615 26 6 0 0.332192 6.522450 11.638287 27 6 0 -0.008459 7.051156 12.873291 28 6 0 0.272011 8.394443 13.150779 29 6 0 0.893357 9.199902 12.190438 30 6 0 1.228000 8.660200 10.957168 31 6 0 -0.078079 8.947703 14.431238 32 1 0 4.245782 5.630502 0.411457 33 1 0 6.020857 8.807237 2.443729 34 1 0 0.823980 6.467667 4.687822 35 1 0 -0.483071 10.446711 4.599024 36 1 0 3.684666 8.378243 6.684259 37 1 0 0.396952 4.755010 9.324849 38 1 0 0.121031 5.477677 11.438758 39 1 0 -0.485228 6.430925 13.623601 40 1 0 1.109036 10.238867 12.412386 41 1 0 1.708865 9.274654 10.205471 42 1 0 5.309757 8.159591 4.819961 43 1 0 5.579011 6.406581 4.968245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109363 0.000000 3 F 5.951772 5.270214 0.000000 4 O 2.827750 4.939038 4.197634 0.000000 5 H 3.701909 5.084408 4.278856 0.977193 0.000000 6 N 7.614413 7.060463 3.887974 4.854477 4.166534 7 N 5.595783 5.990308 3.871973 2.773502 1.977155 8 N 5.648681 6.199870 2.864998 2.971591 2.556077 9 N 2.567448 5.623312 5.394673 4.192477 5.145139 10 N 9.353093 11.727630 12.367655 11.735733 12.701161 11 C 6.849938 6.526502 4.314950 4.051302 3.209984 12 C 6.917153 6.836224 2.893884 4.278973 3.813481 13 C 4.692742 6.147449 2.749917 2.423367 2.518702 14 C 3.351225 4.916289 2.968280 1.379360 1.912018 15 C 3.670026 3.697000 2.422404 2.479416 2.917413 16 C 3.523522 2.338421 3.590605 2.809294 3.133540 17 C 4.616854 1.342517 3.977208 4.136482 4.355655 18 C 5.545231 2.408886 3.565392 5.052263 5.313774 19 C 5.749959 3.569198 2.345594 4.840715 5.079913 20 C 5.088180 4.063833 1.348388 3.787932 4.030589 21 C 2.868319 4.857955 3.284066 2.399594 3.205585 22 C 1.743635 4.990079 4.705152 2.897542 3.850366 23 C 1.714013 5.940580 7.084727 4.493672 5.399301 24 C 2.543292 6.124002 6.704648 4.926780 5.885697 25 C 3.988928 7.153594 7.771992 6.382592 7.345286 26 C 4.700513 8.053158 9.106508 7.341226 8.290341 27 C 6.076937 9.138627 10.161293 8.677137 9.633223 28 C 6.763424 9.418008 10.057592 9.151688 10.116669 29 C 6.302069 8.674310 8.876081 8.414171 9.370125 30 C 4.985411 7.522766 7.652956 7.028858 7.983447 31 C 8.197088 10.681994 11.324164 10.582800 11.548125 32 H 7.361900 6.785622 5.271018 4.631099 3.697313 33 H 7.418271 7.334345 2.686734 4.963822 4.653193 34 H 2.935731 2.589163 4.464542 2.439508 2.763651 35 H 6.147884 2.686534 4.498755 6.014799 6.329084 36 H 3.746993 5.601486 3.108182 3.328844 4.065669 37 H 2.443818 6.520667 8.112065 5.260860 6.108248 38 H 4.421884 8.079912 9.431523 7.189133 8.105697 39 H 6.774416 9.913664 11.174361 9.467671 10.411009 40 H 7.129510 9.142919 9.028577 9.037524 9.976615 41 H 4.923213 7.086342 6.732164 6.587312 7.514687 42 H 5.276260 6.512636 2.269209 3.357710 3.553417 43 H 4.724235 6.971185 3.806658 2.594543 2.723612 6 7 8 9 10 6 N 0.000000 7 N 2.252053 0.000000 8 N 2.185522 1.349819 0.000000 9 N 8.188825 6.618130 6.142550 0.000000 10 N 15.688204 14.231479 13.664863 7.616350 0.000000 11 C 1.355413 1.320926 2.087337 7.818583 15.421163 12 C 1.322733 2.198305 1.340555 7.191999 14.594980 13 C 3.609934 2.432835 1.455303 4.892773 12.333997 14 C 4.490275 2.868832 2.439532 3.775594 11.375929 15 C 4.928084 3.708504 3.272184 3.609041 10.992130 16 C 5.577405 4.210526 4.208958 4.019472 11.131746 17 C 6.169902 5.159885 5.142568 4.803520 11.356366 18 C 6.422627 5.819933 5.502697 5.063805 11.210898 19 C 5.626799 5.280713 4.698228 5.028554 11.445638 20 C 4.709964 4.187117 3.478174 4.539578 11.508174 21 C 5.781912 4.329229 3.757623 2.409657 9.953888 22 C 7.090118 5.393207 5.043475 1.300855 8.874459 23 C 9.197562 7.253556 7.178299 2.308174 7.766475 24 C 9.306720 7.564345 7.249537 1.377617 6.863344 25 C 10.634951 8.976840 8.576366 2.459891 5.388281 26 C 11.811168 10.034282 9.738453 3.741091 4.833799 27 C 13.047128 11.337184 10.974632 4.880205 3.511978 28 C 13.221726 11.685268 11.179198 5.072957 2.596197 29 C 12.193011 10.802344 10.193134 4.227493 3.505919 30 C 10.864201 9.427830 8.852177 2.841441 4.830480 31 C 14.583976 13.094228 12.551941 6.477620 1.158081 32 H 2.151454 2.100560 3.127819 8.574330 16.181844 33 H 2.153356 3.225652 2.128144 7.332115 14.506640 34 H 5.900507 4.212825 4.479855 4.121931 11.226476 35 H 7.466590 6.904293 6.581369 5.460509 10.911612 36 H 6.023331 4.874160 4.031216 2.565721 9.715361 37 H 10.056158 8.030042 8.069990 3.351650 7.732559 38 H 11.849255 9.944139 9.783465 4.095422 5.638355 39 H 13.957285 12.175266 11.877361 5.845153 3.494403 40 H 12.514583 11.281060 10.572180 4.861602 3.483714 41 H 10.088432 8.803295 8.127748 2.469222 5.647110 42 H 3.930315 3.305119 2.069873 4.938192 12.118393 43 H 4.147525 2.797749 2.086392 5.106731 12.420646 11 12 13 14 15 11 C 0.000000 12 C 2.092131 0.000000 13 C 3.481584 2.536064 0.000000 14 C 4.061549 3.622330 1.515898 0.000000 15 C 4.646726 4.128478 2.679355 1.558062 0.000000 16 C 5.056128 5.070162 3.895136 2.589505 1.483509 17 C 5.776175 5.768527 4.988632 3.823490 2.455217 18 C 6.330691 5.892817 5.300654 4.366793 2.819261 19 C 5.759231 4.939600 4.480881 3.862752 2.418143 20 C 4.810760 3.866396 3.152731 2.665943 1.472844 21 C 5.479388 4.792657 2.594182 1.471024 1.576484 22 C 6.616138 6.177095 3.877940 2.616776 2.672906 23 C 8.510097 8.406472 6.080529 4.784882 4.869525 24 C 8.802901 8.378585 6.029454 4.829341 4.729369 25 C 10.203370 9.648800 7.306177 6.184532 5.974237 26 C 11.286275 10.868908 8.482969 7.327925 7.194520 27 C 12.580043 12.061965 9.687688 8.580216 8.374781 28 C 12.890545 12.166406 9.865156 8.846173 8.519477 29 C 11.965410 11.099653 8.883101 7.935717 7.528432 30 C 10.599270 9.794809 7.555258 6.564516 6.192828 31 C 14.290546 13.505694 11.227019 10.244475 9.882774 32 H 1.080276 3.136436 4.463892 4.877394 5.411915 33 H 3.151797 1.080310 2.870055 4.069062 4.444504 34 H 5.148165 5.498622 4.172558 2.769199 2.225605 35 H 7.398112 6.941662 6.325945 5.353667 3.798222 36 H 5.947000 4.883441 2.754754 2.182772 2.210856 37 H 9.281502 9.328987 7.023416 5.723694 5.840750 38 H 11.211571 10.981386 8.580126 7.379245 7.364753 39 H 13.431600 13.000830 10.601830 9.473594 9.314182 40 H 12.396801 11.381563 9.270265 8.419839 7.930996 41 H 9.925278 8.985468 6.846041 5.942048 5.486277 42 H 4.143338 2.662649 1.087201 2.176096 2.902127 43 H 3.902666 3.165340 1.093319 2.118109 3.549044 16 17 18 19 20 16 C 0.000000 17 C 1.345937 0.000000 18 C 2.417863 1.454863 0.000000 19 C 2.752792 2.364118 1.344469 0.000000 20 C 2.441845 2.733561 2.361686 1.331750 0.000000 21 C 2.635654 3.725574 4.047893 3.621215 2.649873 22 C 3.089150 4.125409 4.639119 4.571688 3.875631 23 C 4.713692 5.556984 6.293384 6.601111 6.133824 24 C 4.828760 5.558837 5.985290 6.169357 5.775557 25 C 6.089873 6.645377 6.882565 7.091234 6.846255 26 C 7.165888 7.709977 8.061595 8.379686 8.152767 27 C 8.375150 8.815937 9.034263 9.353241 9.218285 28 C 8.651592 8.993480 8.985439 9.214301 9.164964 29 C 7.796196 8.111613 7.955317 8.069875 8.034644 30 C 6.481607 6.895940 6.835574 6.924558 6.791932 31 C 10.019177 10.289727 10.198470 10.431728 10.450235 32 H 5.579764 6.223981 6.905358 6.487180 5.647720 33 H 5.558258 6.173005 6.053655 4.932810 3.907551 34 H 1.082939 2.109967 3.403056 3.835335 3.430738 35 H 3.304957 2.193708 1.088207 2.162156 3.333186 36 H 3.477586 4.379772 4.362506 3.687412 2.727760 37 H 5.531898 6.317660 7.144089 7.559176 7.136600 38 H 7.217942 7.837157 8.372754 8.754375 8.463134 39 H 9.238999 9.681457 9.972301 10.349045 10.214138 40 H 8.291890 8.519498 8.181896 8.213923 8.254628 41 H 5.930004 6.319045 6.107156 6.060087 5.929213 42 H 4.311184 5.249909 5.265148 4.245904 2.946809 43 H 4.677276 5.873676 6.286220 5.519718 4.194278 21 22 23 24 25 21 C 0.000000 22 C 1.477649 0.000000 23 C 3.889195 2.423765 0.000000 24 C 3.613137 2.216705 1.368201 0.000000 25 C 4.865448 3.587879 2.539412 1.475222 0.000000 26 C 6.098058 4.721713 3.021233 2.507010 1.401413 27 C 7.283935 5.974481 4.404722 3.778571 2.422320 28 C 7.450855 6.306463 5.206334 4.267201 2.792090 29 C 6.490934 5.519955 4.953934 3.765364 2.422375 30 C 5.128953 4.133498 3.772544 2.485818 1.400427 31 C 8.832023 7.727353 6.620231 5.705323 4.230225 32 H 6.306002 7.332079 9.055773 9.470836 10.901630 33 H 5.004860 6.455885 8.790091 8.599214 9.773263 34 H 2.966860 3.069322 4.271999 4.689662 6.038467 35 H 4.856188 5.251800 6.657845 6.262034 6.973090 36 H 1.085383 2.131566 4.486475 3.910889 4.944320 37 H 4.931062 3.482432 1.080055 2.213176 2.945471 38 H 6.292799 4.840013 2.721588 2.734632 2.162658 39 H 8.227967 6.868397 5.066178 4.654011 3.406311 40 H 6.953325 6.157915 5.896756 4.635059 3.406465 41 H 4.474506 3.737094 4.040645 2.677546 2.147320 42 H 2.748456 4.141530 6.477345 6.196203 7.340221 43 H 3.079757 4.108602 6.088615 6.124446 7.396965 26 27 28 29 30 26 C 0.000000 27 C 1.385932 0.000000 28 C 2.407407 1.400030 0.000000 29 C 2.790793 2.428306 1.398960 0.000000 30 C 2.415858 2.790947 2.407586 1.387162 0.000000 31 C 3.721659 2.455389 1.438136 2.455295 3.722588 32 H 11.922814 13.244401 13.627933 12.756323 11.379724 33 H 11.050839 12.174245 12.159792 11.020153 9.770964 34 H 6.968057 8.248352 8.697055 7.984934 6.653956 35 H 8.100352 8.956481 8.826917 7.815284 6.822418 36 H 6.263022 7.328332 7.311796 6.227723 4.936847 37 H 2.912049 4.245949 5.281933 5.311787 4.313422 38 H 1.084413 2.133188 3.385460 3.875109 3.403787 39 H 2.148959 1.083956 2.156937 3.409060 3.874879 40 H 3.874851 3.409213 2.155861 1.084079 2.150350 41 H 3.394527 3.874327 3.393253 2.147263 1.083436 42 H 8.599183 9.714328 9.738407 8.655101 7.387602 43 H 8.487166 9.701807 9.953377 9.050860 7.738042 31 32 33 34 35 31 C 0.000000 32 H 15.041737 0.000000 33 H 13.450543 4.168053 0.000000 34 H 10.094475 5.540477 6.125118 0.000000 35 H 9.954068 7.943151 7.045157 4.189159 0.000000 36 H 8.631235 6.871171 4.860444 3.977384 5.098706 37 H 6.624162 9.748259 9.767224 4.961610 7.450055 38 H 4.586465 11.774476 11.260748 6.859253 8.475742 39 H 2.674364 14.056454 13.151636 9.031252 9.877729 40 H 2.674343 13.232480 11.204895 8.600703 7.976631 41 H 4.599693 10.753535 8.891366 6.253530 6.132744 42 H 11.046562 5.192614 2.563511 4.796067 6.231901 43 H 11.314071 4.810834 3.511632 4.763685 7.294369 36 37 38 39 40 36 H 0.000000 37 H 5.559640 0.000000 38 H 6.611961 2.250997 0.000000 39 H 8.326736 4.697467 2.459628 0.000000 40 H 6.550361 6.333454 4.959137 4.302226 0.000000 41 H 4.135973 4.787879 4.296423 4.958271 2.481931 42 H 2.482808 7.484707 8.827457 10.680553 8.922689 43 H 3.228111 6.968603 8.515864 10.568385 9.491171 41 42 43 41 H 0.000000 42 H 6.573698 0.000000 43 H 7.115645 1.779756 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3265707 0.0637438 0.0618290 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5008051505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.010596 -0.006471 0.005196 Rot= 1.000000 0.000148 0.000042 -0.000287 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3266 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3064 2918. Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1754.22318800 A.U. after 11 cycles NFock= 11 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 0.000143138 0.000099308 0.000022905 2 9 0.000493704 0.000248556 0.000063745 3 9 0.000532481 0.000040466 -0.000098567 4 8 0.000006702 0.000020391 0.000473915 5 1 0.000011898 -0.000070458 -0.000580189 6 7 -0.000145553 -0.000239517 0.000966685 7 7 -0.000066331 -0.000099554 -0.000311187 8 7 -0.000016280 0.000403909 0.000736397 9 7 0.000070342 -0.000186231 -0.000328839 10 7 -0.000061999 -0.000354794 -0.000080880 11 6 -0.000108146 -0.000154302 -0.000475423 12 6 0.000272088 0.000218555 -0.000659919 13 6 0.000285392 -0.000154397 -0.000229200 14 6 -0.000307078 0.000235850 0.000168783 15 6 -0.000116018 -0.000000042 -0.000110353 16 6 0.000423058 -0.000105764 0.000081967 17 6 -0.000883018 -0.000074573 -0.000190091 18 6 0.000323677 -0.000331977 0.000127509 19 6 0.000084980 0.000113847 -0.000165958 20 6 -0.000632542 -0.000014444 0.000193321 21 6 0.000102952 -0.000085087 -0.000119476 22 6 -0.000017268 0.000296140 0.000131147 23 6 -0.000065824 -0.000055776 -0.000014835 24 6 -0.000112010 -0.000098415 0.000124663 25 6 -0.000035980 -0.000274167 -0.000007795 26 6 -0.000043984 0.000144614 0.000200468 27 6 0.000141422 -0.000145916 -0.000436051 28 6 -0.000181454 -0.000124342 0.000365912 29 6 0.000048894 -0.000278209 -0.000302553 30 6 0.000005862 0.000379010 0.000232976 31 6 0.000194548 0.000632989 -0.000053827 32 1 -0.000013746 -0.000046989 -0.000044927 33 1 -0.000042062 0.000086991 -0.000005058 34 1 -0.000057025 -0.000010041 0.000099191 35 1 -0.000110451 0.000028119 0.000001521 36 1 0.000017136 0.000004021 0.000055294 37 1 -0.000056799 0.000020349 0.000123796 38 1 -0.000005977 -0.000078279 -0.000061668 39 1 -0.000028038 -0.000004315 0.000071152 40 1 -0.000006276 0.000075894 0.000065710 41 1 0.000004130 -0.000046328 -0.000033902 42 1 -0.000010224 0.000042071 -0.000004708 43 1 -0.000038321 -0.000057162 0.000008347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966685 RMS 0.000247102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677146 RMS 0.000128551 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= -1.24D-05 DEPred=-1.84D-05 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 5.3681D-01 1.0702D-01 Trust test= 6.74D-01 RLast= 3.57D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00241 0.01032 0.01065 0.01103 0.01161 Eigenvalues --- 0.01436 0.01538 0.01574 0.01637 0.01665 Eigenvalues --- 0.01768 0.01787 0.01832 0.01925 0.02046 Eigenvalues --- 0.02091 0.02100 0.02105 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02273 0.02334 0.02381 0.02459 0.02497 Eigenvalues --- 0.02538 0.02569 0.02578 0.02681 0.02912 Eigenvalues --- 0.03138 0.04481 0.04892 0.05491 0.05971 Eigenvalues --- 0.07119 0.09191 0.09289 0.11306 0.12718 Eigenvalues --- 0.13137 0.15725 0.15906 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16054 Eigenvalues --- 0.16170 0.17846 0.18039 0.20422 0.20895 Eigenvalues --- 0.22009 0.22748 0.22928 0.23223 0.23420 Eigenvalues --- 0.23673 0.23928 0.24245 0.24494 0.24645 Eigenvalues --- 0.24883 0.24980 0.24995 0.25000 0.26047 Eigenvalues --- 0.29236 0.29743 0.30380 0.31242 0.32046 Eigenvalues --- 0.33060 0.33378 0.33853 0.34387 0.34895 Eigenvalues --- 0.35005 0.35074 0.35136 0.35224 0.35259 Eigenvalues --- 0.35359 0.35437 0.35462 0.35552 0.35630 Eigenvalues --- 0.35914 0.35937 0.36026 0.39772 0.40971 Eigenvalues --- 0.41830 0.41971 0.42498 0.45722 0.46116 Eigenvalues --- 0.46716 0.47745 0.47933 0.48634 0.49013 Eigenvalues --- 0.50022 0.51004 0.51455 0.52987 0.54463 Eigenvalues --- 0.54813 0.56634 0.57813 0.58546 0.61820 Eigenvalues --- 0.62864 0.65460 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.31072651D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79290 0.46936 0.22813 -0.29193 -0.23851 RFO-DIIS coefs: 0.04005 Iteration 1 RMS(Cart)= 0.00546962 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29499 -0.00001 -0.00026 0.00002 -0.00024 3.29475 R2 3.23902 0.00008 -0.00007 0.00025 0.00018 3.23920 R3 2.53699 -0.00055 0.00062 -0.00092 -0.00029 2.53670 R4 2.54808 0.00053 -0.00046 0.00086 0.00041 2.54849 R5 1.84663 0.00057 -0.00019 0.00106 0.00086 1.84749 R6 2.60661 0.00006 -0.00057 0.00027 -0.00030 2.60631 R7 2.56136 -0.00015 -0.00017 -0.00021 -0.00038 2.56098 R8 2.49960 -0.00036 0.00003 -0.00041 -0.00038 2.49922 R9 2.55079 0.00053 -0.00103 0.00126 0.00023 2.55102 R10 2.49619 -0.00005 0.00025 -0.00015 0.00010 2.49629 R11 2.53328 0.00024 -0.00010 0.00032 0.00021 2.53350 R12 2.75012 -0.00022 0.00055 -0.00095 -0.00040 2.74972 R13 2.45826 -0.00028 0.00021 -0.00042 -0.00021 2.45805 R14 2.60332 0.00018 -0.00059 0.00035 -0.00023 2.60309 R15 2.18846 -0.00020 0.00002 -0.00016 -0.00014 2.18832 R16 2.04142 0.00007 -0.00014 0.00027 0.00012 2.04155 R17 2.04149 0.00005 -0.00005 0.00019 0.00014 2.04163 R18 2.86463 0.00011 -0.00024 0.00011 -0.00013 2.86450 R19 2.05451 0.00003 0.00011 -0.00005 0.00006 2.05457 R20 2.06607 0.00002 0.00016 0.00012 0.00027 2.06635 R21 2.94431 -0.00018 0.00137 -0.00086 0.00051 2.94482 R22 2.77983 -0.00002 -0.00036 0.00013 -0.00024 2.77959 R23 2.80342 -0.00013 -0.00051 0.00002 -0.00049 2.80293 R24 2.78327 -0.00004 -0.00129 0.00084 -0.00045 2.78282 R25 2.97912 -0.00001 0.00094 0.00007 0.00102 2.98014 R26 2.54345 0.00021 -0.00007 0.00023 0.00015 2.54360 R27 2.04646 0.00003 -0.00011 0.00016 0.00005 2.04651 R28 2.74929 -0.00010 -0.00063 -0.00011 -0.00074 2.74856 R29 2.54068 0.00002 0.00087 -0.00044 0.00043 2.54111 R30 2.05641 0.00010 -0.00004 0.00023 0.00018 2.05660 R31 2.51664 -0.00012 0.00099 -0.00056 0.00043 2.51707 R32 2.79235 0.00000 -0.00016 0.00011 -0.00005 2.79230 R33 2.05108 0.00003 0.00001 0.00013 0.00015 2.05122 R34 2.58553 -0.00009 0.00015 -0.00019 -0.00004 2.58548 R35 2.04101 0.00007 -0.00010 0.00021 0.00010 2.04111 R36 2.78777 -0.00006 0.00010 -0.00019 -0.00009 2.78767 R37 2.64829 -0.00007 -0.00006 -0.00016 -0.00022 2.64806 R38 2.64642 0.00019 -0.00048 0.00030 -0.00018 2.64624 R39 2.61903 -0.00020 0.00034 -0.00038 -0.00003 2.61900 R40 2.04924 0.00009 -0.00006 0.00025 0.00019 2.04944 R41 2.64567 0.00014 -0.00029 0.00019 -0.00010 2.64557 R42 2.04838 0.00006 -0.00007 0.00018 0.00011 2.04849 R43 2.64365 0.00002 -0.00016 0.00006 -0.00010 2.64355 R44 2.71768 -0.00004 0.00028 -0.00004 0.00024 2.71792 R45 2.62136 -0.00023 0.00043 -0.00039 0.00004 2.62140 R46 2.04861 0.00009 -0.00012 0.00023 0.00011 2.04873 R47 2.04740 0.00000 0.00008 0.00003 0.00011 2.04751 A1 1.55348 0.00012 -0.00070 0.00057 -0.00014 1.55335 A2 1.87142 -0.00008 -0.00085 0.00054 -0.00031 1.87111 A3 1.79301 0.00062 -0.00228 0.00292 0.00064 1.79365 A4 1.79422 0.00018 -0.00123 0.00146 0.00023 1.79445 A5 1.91272 -0.00018 0.00012 -0.00032 -0.00019 1.91252 A6 2.09862 -0.00009 0.00094 -0.00086 0.00009 2.09871 A7 2.27180 0.00027 -0.00107 0.00118 0.00011 2.27191 A8 1.94908 0.00012 -0.00039 0.00055 0.00016 1.94924 A9 1.99988 -0.00038 0.00209 -0.00253 -0.00044 1.99944 A10 2.15888 0.00020 -0.00118 0.00128 0.00009 2.15898 A11 2.12442 0.00019 -0.00090 0.00125 0.00035 2.12476 A12 1.92493 -0.00024 0.00130 -0.00153 -0.00023 1.92469 A13 2.21670 0.00010 -0.00092 0.00075 -0.00017 2.21653 A14 2.14155 0.00013 -0.00038 0.00078 0.00040 2.14195 A15 1.92624 -0.00022 0.00139 -0.00219 -0.00081 1.92543 A16 1.88715 0.00006 -0.00125 0.00109 -0.00016 1.88699 A17 1.90366 0.00008 0.00062 -0.00029 0.00033 1.90398 A18 1.96154 0.00006 -0.00105 0.00089 -0.00016 1.96138 A19 1.87507 0.00002 0.00050 -0.00010 0.00040 1.87547 A20 1.90962 -0.00000 -0.00014 0.00058 0.00044 1.91006 A21 1.98214 -0.00006 0.00090 -0.00135 -0.00046 1.98169 A22 2.00733 -0.00001 0.00160 -0.00171 -0.00012 2.00721 A23 2.00074 0.00004 -0.00103 0.00193 0.00090 2.00163 A24 2.11693 0.00001 -0.00246 0.00180 -0.00065 2.11628 A25 2.10426 0.00003 0.00039 0.00005 0.00044 2.10470 A26 2.03682 -0.00006 0.00039 -0.00100 -0.00060 2.03622 A27 2.14956 -0.00005 -0.00083 0.00052 -0.00031 2.14925 A28 1.94382 0.00011 0.00052 0.00023 0.00074 1.94456 A29 2.07521 -0.00006 0.00032 -0.00046 -0.00013 2.07507 A30 2.10571 -0.00003 -0.00039 0.00042 0.00003 2.10573 A31 2.09991 -0.00005 -0.00071 0.00024 -0.00049 2.09942 A32 2.08480 0.00004 0.00052 -0.00006 0.00047 2.08527 A33 2.09840 0.00000 0.00019 -0.00019 0.00001 2.09841 A34 2.10960 0.00018 -0.00088 0.00087 -0.00000 2.10959 A35 2.07399 -0.00002 -0.00022 0.00003 -0.00019 2.07380 A36 2.08256 -0.00016 0.00096 -0.00081 0.00015 2.08271 A37 2.01038 0.00023 0.00142 0.00028 0.00170 2.01208 A38 2.06845 -0.00015 -0.00051 -0.00020 -0.00071 2.06775 A39 2.18365 -0.00006 -0.00094 0.00027 -0.00068 2.18298 A40 2.16217 -0.00017 -0.00252 0.00045 -0.00208 2.16009 A41 2.06403 -0.00015 -0.00100 0.00049 -0.00051 2.06352 A42 2.13158 0.00011 -0.00052 -0.00008 -0.00060 2.13098 A43 2.07773 0.00005 0.00178 -0.00051 0.00126 2.07899 A44 2.18353 0.00000 0.00013 0.00008 0.00021 2.18374 A45 2.03251 0.00004 0.00006 0.00040 0.00046 2.03297 A46 2.13102 0.00000 -0.00018 -0.00016 -0.00034 2.13068 A47 1.93673 0.00004 -0.00116 0.00061 -0.00054 1.93619 A48 1.94821 -0.00002 0.00038 -0.00041 -0.00004 1.94818 A49 1.99310 -0.00011 0.00073 -0.00065 0.00007 1.99317 A50 2.19306 -0.00004 -0.00016 0.00031 0.00014 2.19321 A51 2.09697 0.00015 -0.00057 0.00035 -0.00022 2.09675 A52 1.93223 -0.00014 0.00059 -0.00052 0.00007 1.93230 A53 2.09960 0.00019 -0.00085 0.00101 0.00016 2.09976 A54 2.25135 -0.00005 0.00026 -0.00049 -0.00023 2.25112 A55 1.99683 0.00001 -0.00023 0.00005 -0.00018 1.99665 A56 2.07874 -0.00000 -0.00011 -0.00001 -0.00012 2.07863 A57 2.20759 -0.00000 0.00034 -0.00004 0.00030 2.20789 A58 2.11617 0.00001 0.00025 0.00005 0.00030 2.11646 A59 2.08767 -0.00003 -0.00007 -0.00009 -0.00016 2.08750 A60 2.07935 0.00002 -0.00018 0.00004 -0.00013 2.07922 A61 2.10651 -0.00002 0.00010 -0.00001 0.00008 2.10659 A62 2.10104 -0.00004 -0.00001 -0.00026 -0.00027 2.10078 A63 2.07560 0.00006 -0.00009 0.00028 0.00018 2.07578 A64 2.08679 0.00007 0.00001 0.00026 0.00027 2.08706 A65 2.10209 0.00001 0.00001 0.00019 0.00020 2.10229 A66 2.09430 -0.00008 -0.00002 -0.00045 -0.00048 2.09383 A67 2.10057 -0.00010 -0.00007 -0.00046 -0.00054 2.10003 A68 2.09072 0.00017 0.00013 0.00018 0.00031 2.09103 A69 2.09189 -0.00007 -0.00005 0.00028 0.00023 2.09212 A70 2.08685 0.00007 -0.00002 0.00042 0.00040 2.08725 A71 2.09395 -0.00009 0.00004 -0.00053 -0.00049 2.09347 A72 2.10239 0.00002 -0.00002 0.00011 0.00009 2.10247 A73 2.10628 -0.00004 0.00016 -0.00024 -0.00008 2.10620 A74 2.07874 -0.00004 -0.00003 -0.00029 -0.00032 2.07842 A75 2.09816 0.00008 -0.00013 0.00054 0.00041 2.09856 A76 3.14943 -0.00068 -0.00254 -0.00418 -0.00672 3.14271 A77 3.14144 0.00001 0.00009 -0.00001 0.00008 3.14152 D1 0.00842 0.00003 0.00045 0.00015 0.00060 0.00902 D2 3.13833 0.00002 -0.00024 0.00071 0.00047 3.13880 D3 -0.00983 -0.00003 -0.00032 -0.00026 -0.00057 -0.01040 D4 3.12751 -0.00001 -0.00039 0.00006 -0.00034 3.12717 D5 -0.88986 -0.00003 -0.00216 -0.00049 -0.00265 -0.89251 D6 1.65793 -0.00010 -0.00300 -0.00169 -0.00469 1.65324 D7 2.87772 -0.00005 -0.00267 -0.00137 -0.00404 2.87369 D8 -0.00672 -0.00001 -0.00061 0.00085 0.00024 -0.00648 D9 3.13429 0.00000 -0.00054 0.00059 0.00005 3.13435 D10 0.00563 0.00002 0.00109 -0.00104 0.00004 0.00567 D11 -3.13272 0.00004 -0.00016 0.00159 0.00143 -3.13129 D12 -0.00110 0.00001 0.00080 -0.00038 0.00042 -0.00068 D13 3.13178 0.00002 0.00002 0.00022 0.00023 3.13201 D14 0.00495 0.00000 -0.00011 -0.00031 -0.00042 0.00453 D15 -3.13608 -0.00002 -0.00017 -0.00006 -0.00023 -3.13631 D16 -0.00304 -0.00002 -0.00125 0.00095 -0.00030 -0.00334 D17 3.13547 -0.00004 -0.00007 -0.00154 -0.00162 3.13385 D18 -3.13478 -0.00003 -0.00037 0.00029 -0.00009 -3.13487 D19 0.00373 -0.00005 0.00080 -0.00220 -0.00140 0.00232 D20 -0.82903 0.00000 0.00346 -0.00071 0.00274 -0.82629 D21 -2.98100 0.00003 0.00471 -0.00114 0.00357 -2.97743 D22 1.22706 -0.00006 0.00525 -0.00230 0.00295 1.23001 D23 2.30182 0.00002 0.00250 0.00001 0.00251 2.30433 D24 0.14985 0.00004 0.00375 -0.00042 0.00334 0.15319 D25 -1.92528 -0.00004 0.00429 -0.00157 0.00272 -1.92256 D26 -0.00448 -0.00003 -0.00044 -0.00000 -0.00044 -0.00492 D27 -3.13510 -0.00001 0.00020 -0.00052 -0.00033 -3.13542 D28 -0.00343 -0.00000 0.00019 -0.00020 -0.00002 -0.00345 D29 -3.13766 -0.00000 0.00066 -0.00052 0.00014 -3.13752 D30 1.19866 -0.00002 0.00405 -0.00212 0.00193 1.20060 D31 -1.30771 0.00007 0.00333 0.00059 0.00392 -1.30379 D32 -2.60979 -0.00000 0.00404 -0.00049 0.00356 -2.60623 D33 -2.97643 -0.00006 0.00271 -0.00166 0.00105 -2.97538 D34 0.80038 0.00003 0.00199 0.00105 0.00303 0.80341 D35 -0.50170 -0.00004 0.00270 -0.00003 0.00268 -0.49902 D36 -0.87493 -0.00001 0.00223 -0.00047 0.00176 -0.87317 D37 2.90188 0.00008 0.00151 0.00224 0.00374 2.90562 D38 1.59980 0.00001 0.00222 0.00116 0.00339 1.60318 D39 -0.03836 0.00009 -0.00183 0.00300 0.00117 -0.03718 D40 -2.56348 0.00006 -0.00217 0.00340 0.00124 -2.56225 D41 2.45957 -0.00002 -0.00136 0.00041 -0.00095 2.45861 D42 -0.06556 -0.00006 -0.00170 0.00080 -0.00089 -0.06645 D43 0.07381 -0.00002 -0.00238 0.00228 -0.00010 0.07371 D44 2.66622 0.00000 -0.00107 0.00232 0.00125 2.66746 D45 -2.39433 -0.00001 -0.00306 0.00181 -0.00126 -2.39559 D46 0.19807 0.00001 -0.00176 0.00184 0.00009 0.19816 D47 -2.89289 0.00005 0.00151 0.00082 0.00234 -2.89056 D48 0.26270 0.00006 0.00134 0.00163 0.00297 0.26566 D49 -0.29785 0.00003 0.00134 0.00063 0.00198 -0.29586 D50 2.85775 0.00004 0.00118 0.00144 0.00261 2.86036 D51 2.27267 0.00006 0.00192 0.00110 0.00303 2.27570 D52 -0.85493 0.00007 0.00176 0.00190 0.00366 -0.85127 D53 0.09731 -0.00005 -0.00200 -0.00110 -0.00310 0.09421 D54 3.09190 -0.00003 -0.00018 -0.00188 -0.00206 3.08984 D55 -2.45635 -0.00003 -0.00232 -0.00034 -0.00265 -2.45900 D56 0.53824 -0.00001 -0.00050 -0.00111 -0.00161 0.53664 D57 1.26768 -0.00005 -0.00318 -0.00048 -0.00366 1.26401 D58 -2.02092 -0.00003 -0.00137 -0.00126 -0.00262 -2.02354 D59 -0.19657 -0.00001 -0.00029 -0.00091 -0.00120 -0.19778 D60 -2.55152 -0.00003 0.00077 -0.00083 -0.00006 -2.55158 D61 2.32002 0.00007 0.00068 -0.00051 0.00017 2.32019 D62 -0.03493 0.00005 0.00174 -0.00042 0.00132 -0.03362 D63 3.13694 -0.00001 0.00128 -0.00128 -0.00001 3.13693 D64 -0.20421 0.00002 0.00047 -0.00078 -0.00032 -0.20452 D65 -0.01876 -0.00002 0.00145 -0.00209 -0.00064 -0.01941 D66 2.92328 0.00000 0.00064 -0.00159 -0.00095 2.92233 D67 -2.82906 0.00008 -0.00328 0.00199 -0.00131 -2.83037 D68 0.51848 -0.00000 -0.00302 0.00024 -0.00279 0.51569 D69 0.50799 0.00003 -0.00241 0.00140 -0.00103 0.50696 D70 -2.42765 -0.00006 -0.00214 -0.00036 -0.00251 -2.43016 D71 -0.26951 -0.00007 0.00321 -0.00196 0.00124 -0.26827 D72 2.65060 0.00001 0.00302 -0.00014 0.00286 2.65346 D73 2.72517 0.00004 0.00025 0.00104 0.00129 2.72647 D74 -0.26348 0.00004 -0.00161 0.00180 0.00019 -0.26328 D75 -0.13229 0.00007 0.00361 0.00012 0.00374 -0.12856 D76 2.99698 0.00005 0.00290 0.00070 0.00360 3.00059 D77 1.18560 -0.00001 0.00411 -0.00044 0.00367 1.18927 D78 -1.96831 -0.00003 0.00340 0.00014 0.00353 -1.96478 D79 -2.74714 0.00003 0.00244 -0.00012 0.00232 -2.74483 D80 0.38213 0.00002 0.00173 0.00046 0.00218 0.38432 D81 0.00971 0.00003 0.00015 0.00031 0.00047 0.01018 D82 -3.13989 0.00003 -0.00037 0.00066 0.00029 -3.13960 D83 -3.12716 0.00000 0.00024 -0.00004 0.00020 -3.12695 D84 0.00643 0.00000 -0.00028 0.00030 0.00002 0.00646 D85 -3.01623 -0.00001 -0.00032 -0.00009 -0.00041 -3.01663 D86 0.12604 -0.00000 -0.00042 0.00016 -0.00027 0.12577 D87 0.13371 -0.00001 0.00023 -0.00045 -0.00022 0.13349 D88 -3.00721 -0.00000 0.00012 -0.00020 -0.00008 -3.00729 D89 -3.13350 0.00000 -0.00004 0.00006 0.00003 -3.13348 D90 0.01708 -0.00000 0.00007 0.00001 0.00008 0.01716 D91 0.00742 -0.00000 0.00007 -0.00018 -0.00011 0.00731 D92 -3.12518 -0.00001 0.00018 -0.00024 -0.00006 -3.12524 D93 3.13510 -0.00000 0.00001 -0.00008 -0.00007 3.13503 D94 -0.00501 -0.00000 0.00007 -0.00016 -0.00009 -0.00510 D95 -0.00583 0.00000 -0.00009 0.00016 0.00006 -0.00577 D96 3.13724 0.00000 -0.00003 0.00008 0.00004 3.13728 D97 -0.00389 0.00000 -0.00005 0.00013 0.00008 -0.00381 D98 -3.14100 0.00000 0.00005 0.00002 0.00007 -3.14093 D99 3.12884 0.00001 -0.00015 0.00018 0.00003 3.12887 D100 -0.00827 0.00000 -0.00006 0.00008 0.00002 -0.00826 D101 -0.00130 -0.00000 0.00004 -0.00004 -0.00000 -0.00130 D102 -3.14043 -0.00000 -0.00001 -0.00007 -0.00008 -3.14051 D103 3.13583 0.00000 -0.00005 0.00006 0.00001 3.13584 D104 -0.00330 0.00000 -0.00011 0.00004 -0.00007 -0.00337 D105 0.00286 0.00000 -0.00006 0.00002 -0.00004 0.00282 D106 -3.13998 -0.00000 0.00003 -0.00008 -0.00005 -3.14002 D107 -3.14119 0.00000 -0.00001 0.00004 0.00004 -3.14116 D108 -0.00085 -0.00000 0.00009 -0.00006 0.00003 -0.00081 D109 0.00075 -0.00000 0.00009 -0.00007 0.00001 0.00077 D110 3.14085 -0.00000 0.00003 0.00001 0.00003 3.14088 D111 -3.13959 0.00000 -0.00001 0.00002 0.00002 -3.13957 D112 0.00051 0.00000 -0.00007 0.00010 0.00004 0.00054 Item Value Threshold Converged? Maximum Force 0.000677 0.000002 NO RMS Force 0.000129 0.000001 NO Maximum Displacement 0.029622 0.000006 NO RMS Displacement 0.005469 0.000004 NO Predicted change in Energy=-9.448013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.608813 5.314978 7.279039 2 9 0 -1.122969 7.947633 3.849480 3 9 0 3.877745 9.614163 3.845543 4 8 0 3.106587 5.625988 4.899155 5 1 0 3.259881 5.383998 3.964413 6 7 0 5.287200 7.435243 0.957904 7 7 0 4.369662 6.037452 2.465896 8 7 0 4.961952 7.078176 3.089134 9 7 0 2.047210 7.544054 8.474910 10 7 0 -0.366105 9.401769 15.457178 11 6 0 4.588216 6.297502 1.189342 12 6 0 5.500196 7.900618 2.177391 13 6 0 4.934509 7.175266 4.540723 14 6 0 3.531336 6.928463 5.058340 15 6 0 2.415722 8.007153 4.916125 16 6 0 1.055804 7.518300 4.581953 17 6 0 0.109969 8.378086 4.160141 18 6 0 0.344327 9.808765 4.277303 19 6 0 1.633426 10.186493 4.216031 20 6 0 2.658206 9.347145 4.355601 21 6 0 3.062233 7.581382 6.290079 22 6 0 2.278356 6.922978 7.355634 23 6 0 0.977548 5.535071 8.857402 24 6 0 1.310296 6.769815 9.343818 25 6 0 0.949782 7.318993 10.664640 26 6 0 0.332177 6.523553 11.639043 27 6 0 -0.010161 7.054168 12.872742 28 6 0 0.268796 8.398077 13.148474 29 6 0 0.890480 9.202008 12.187152 30 6 0 1.226945 8.660530 10.955133 31 6 0 -0.083153 8.953448 14.427650 32 1 0 4.230107 5.644338 0.406864 33 1 0 6.022110 8.807902 2.445097 34 1 0 0.825582 6.465930 4.693011 35 1 0 -0.479434 10.445179 4.594800 36 1 0 3.688637 8.374407 6.686248 37 1 0 0.401365 4.752060 9.328085 38 1 0 0.122084 5.478187 11.440937 39 1 0 -0.487251 6.435032 13.623834 40 1 0 1.104982 10.241578 12.407694 41 1 0 1.708158 9.273827 10.202630 42 1 0 5.312792 8.155215 4.821220 43 1 0 5.580883 6.401077 4.963212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.114232 0.000000 3 F 5.951466 5.271098 0.000000 4 O 2.829117 4.937712 4.196466 0.000000 5 H 3.703719 5.078858 4.276703 0.977650 0.000000 6 N 7.614644 7.050817 3.882359 4.854064 4.166141 7 N 5.595588 5.977632 3.865006 2.772257 1.975897 8 N 5.648691 6.193573 2.859876 2.971095 2.556052 9 N 2.567310 5.622055 5.391405 4.193719 5.145968 10 N 9.353295 11.722884 12.364685 11.738312 12.703303 11 C 6.850300 6.512826 4.308180 4.050786 3.209359 12 C 6.917746 6.831135 2.889864 4.279171 3.813900 13 C 4.692473 6.145519 2.747407 2.422815 2.518959 14 C 3.351258 4.915547 2.967131 1.379200 1.911998 15 C 3.671822 3.696431 2.422011 2.479422 2.915356 16 C 3.526290 2.338353 3.591419 2.808411 3.129625 17 C 4.621330 1.342362 3.977813 4.135204 4.350267 18 C 5.550087 2.408278 3.565015 5.050981 5.308194 19 C 5.754501 3.569953 2.345589 4.840978 5.076675 20 C 5.089802 4.063506 1.348604 3.787282 4.027602 21 C 2.868285 4.858659 3.282227 2.400043 3.205664 22 C 1.743508 4.991196 4.703325 2.898697 3.851263 23 C 1.714108 5.942382 7.082999 4.495420 5.401223 24 C 2.543418 6.123379 6.701727 4.928492 5.887220 25 C 3.989072 7.151076 7.767938 6.384269 7.346686 26 C 4.701073 8.051257 9.102833 7.343642 8.292767 27 C 6.077447 9.135418 10.156757 8.679395 9.635401 28 C 6.763979 9.413352 10.052259 9.153623 10.118213 29 C 6.301950 8.668575 8.869953 8.415102 9.370415 30 C 4.985199 7.518019 7.647381 7.029678 7.983649 31 C 8.197796 10.676636 11.318404 10.584832 11.549726 32 H 7.362503 6.768471 5.263856 4.630692 3.696657 33 H 7.419212 7.332429 2.685071 4.964600 4.654176 34 H 2.936951 2.589177 4.466013 2.439464 2.761746 35 H 6.155069 2.684655 4.498552 6.014714 6.324192 36 H 3.746623 5.601869 3.105216 3.329609 4.066296 37 H 2.444053 6.523066 8.110705 5.262832 6.110600 38 H 4.422487 8.079513 9.428748 7.191941 8.108825 39 H 6.775280 9.911109 11.170275 9.470493 10.413936 40 H 7.129399 9.136135 9.021768 9.038156 9.976405 41 H 4.922371 7.080718 6.725733 6.587046 7.513585 42 H 5.275157 6.512018 2.267120 3.357142 3.553619 43 H 4.724406 6.969495 3.804443 2.593648 2.723803 6 7 8 9 10 6 N 0.000000 7 N 2.251608 0.000000 8 N 2.185275 1.349941 0.000000 9 N 8.186254 6.616032 6.141608 0.000000 10 N 15.686173 14.230935 13.665862 7.617563 0.000000 11 C 1.355211 1.320978 2.087664 7.816016 15.419239 12 C 1.322532 2.198347 1.340668 7.190896 14.595194 13 C 3.609511 2.432813 1.455091 4.893907 12.337861 14 C 4.489261 2.866611 2.438617 3.775517 11.377307 15 C 4.923411 3.701517 3.268667 3.607660 10.990783 16 C 5.571835 4.201459 4.204784 4.017295 11.128333 17 C 6.160114 5.147234 5.136007 4.802681 11.353308 18 C 6.409681 5.805801 5.494572 5.064448 11.209816 19 C 5.615588 5.269203 4.691547 5.029091 11.444532 20 C 4.702268 4.177814 3.472665 4.537968 11.506279 21 C 5.779613 4.326368 3.756088 2.409388 9.955050 22 C 7.088477 5.391406 5.042697 1.300747 8.875393 23 C 9.197056 7.253287 7.178410 2.307919 7.766196 24 C 9.304951 7.563193 7.249189 1.377494 6.863722 25 C 10.632377 8.975373 8.575767 2.459658 5.388686 26 C 11.809749 10.034152 9.738756 3.740922 4.832171 27 C 13.044946 11.336622 10.974582 4.879927 3.509592 28 C 13.218223 11.683626 11.178469 5.072900 2.596269 29 C 12.188052 10.799163 10.191245 4.227005 3.508843 30 C 10.859631 9.424667 8.850314 2.840926 4.832769 31 C 14.580113 13.092523 12.551162 6.477651 1.158008 32 H 2.151379 2.100863 3.128268 8.571308 16.178856 33 H 2.153144 3.225898 2.128537 7.331834 14.507799 34 H 5.898867 4.207628 4.478485 4.117946 11.220809 35 H 7.452569 6.890139 6.573615 5.464038 10.912965 36 H 6.020910 4.872015 4.029985 2.565752 9.717284 37 H 10.056381 8.030520 8.070581 3.351409 7.731403 38 H 11.849155 9.945152 9.784523 4.095269 5.635869 39 H 13.956020 12.175682 11.878019 5.845070 3.489607 40 H 12.508563 11.277063 10.569715 4.861195 3.488370 41 H 10.082405 8.798566 8.124646 2.468215 5.650594 42 H 3.929914 3.304840 2.069595 4.938319 12.121360 43 H 4.147076 2.799262 2.086553 5.111288 12.429568 11 12 13 14 15 11 C 0.000000 12 C 2.092350 0.000000 13 C 3.481687 2.536035 0.000000 14 C 4.060081 3.622342 1.515828 0.000000 15 C 4.640210 4.126256 2.679039 1.558330 0.000000 16 C 5.047583 5.067613 3.894063 2.589036 1.483248 17 C 5.762741 5.763144 4.986763 3.822816 2.454710 18 C 6.314671 5.885036 5.298536 4.366141 2.818613 19 C 5.745944 4.932868 4.479962 3.863458 2.419016 20 C 4.801089 3.861858 3.151647 2.665749 1.472604 21 C 5.476723 4.791636 2.594339 1.470898 1.577024 22 C 6.614366 6.176587 3.878469 2.616782 2.673109 23 C 8.509840 8.406706 6.081242 4.785002 4.869621 24 C 8.801325 8.378046 6.030674 4.829441 4.728365 25 C 10.201123 9.647691 7.307603 6.184458 5.972267 26 C 11.285443 10.868652 8.484830 7.328316 7.193043 27 C 12.578531 12.061137 9.689529 8.580377 8.372624 28 C 12.887616 12.164689 9.866992 8.846140 8.516671 29 C 11.960821 11.096774 8.884240 7.934927 7.524751 30 C 10.594938 9.792185 7.556236 6.563721 6.189484 31 C 14.287356 13.503743 11.228989 10.244465 9.879725 32 H 1.080341 3.136669 4.464158 4.875806 5.404472 33 H 3.151997 1.080383 2.870544 4.070048 4.444459 34 H 5.144073 5.498972 4.172485 2.769207 2.225689 35 H 7.381154 6.933587 6.325032 5.354291 3.798571 36 H 5.944641 4.882214 2.755615 2.183021 2.211001 37 H 9.282093 9.329733 7.024255 5.723999 5.841118 38 H 11.212173 10.982055 8.582101 7.379962 7.364076 39 H 13.431153 13.000712 10.604071 9.474185 9.312519 40 H 12.391129 11.377921 9.271288 8.418843 7.926809 41 H 9.919304 8.981632 6.846202 5.940406 5.481992 42 H 4.143265 2.662662 1.087234 2.175944 2.902403 43 H 3.903615 3.164795 1.093465 2.118450 3.549640 16 17 18 19 20 16 C 0.000000 17 C 1.346017 0.000000 18 C 2.417694 1.454473 0.000000 19 C 2.754415 2.365244 1.344697 0.000000 20 C 2.442049 2.733275 2.360776 1.331976 0.000000 21 C 2.635797 3.726558 4.049631 3.623502 2.650162 22 C 3.089069 4.126792 4.641590 4.574229 3.875702 23 C 4.713681 5.558749 6.296248 6.603653 6.133737 24 C 4.827044 5.558581 5.986475 6.170276 5.774235 25 C 6.086875 6.643453 6.882123 7.090450 6.843689 26 C 7.163496 7.708608 8.061513 8.379230 8.150559 27 C 8.371910 8.813432 9.032997 9.351550 9.215183 28 C 8.647466 8.989758 8.982952 9.211362 9.161038 29 C 7.791101 8.106845 7.951864 8.065975 8.029888 30 C 6.476990 6.891975 6.833072 6.921654 6.787766 31 C 10.014721 10.285430 10.195286 10.428050 10.445871 32 H 5.569497 6.207738 6.886366 6.471760 5.636859 33 H 5.558185 6.170862 6.049457 4.929226 3.905977 34 H 1.082967 2.110070 3.402788 3.837018 3.431291 35 H 3.305108 2.192987 1.088305 2.162073 3.332818 36 H 3.477469 4.380422 4.364036 3.689109 2.727622 37 H 5.532282 6.319859 7.147302 7.562019 7.136787 38 H 7.216616 7.837062 8.373825 8.755088 8.461840 39 H 9.236346 9.679546 9.971521 10.347826 10.211486 40 H 8.286186 8.513799 8.177358 8.208875 8.249164 41 H 5.924478 6.314129 6.103744 6.056229 5.924163 42 H 4.311015 5.249387 5.264572 4.246183 2.946917 43 H 4.676525 5.872342 6.285247 5.519970 4.194108 21 22 23 24 25 21 C 0.000000 22 C 1.477622 0.000000 23 C 3.889017 2.423571 0.000000 24 C 3.612928 2.216636 1.368179 0.000000 25 C 4.864985 3.587681 2.539539 1.475174 0.000000 26 C 6.097838 4.721732 3.021775 2.507074 1.401294 27 C 7.283475 5.974362 4.405244 3.778593 2.422259 28 C 7.450360 6.306445 5.206960 4.267478 2.792418 29 C 6.489870 5.519396 4.953911 3.765150 2.422251 30 C 5.127921 4.132910 3.772422 2.485575 1.400330 31 C 8.831539 7.727415 6.621031 5.705726 4.230679 32 H 6.303037 7.330051 9.055533 9.468956 10.898943 33 H 5.004909 6.456160 8.790716 8.599264 9.772729 34 H 2.966052 3.067410 4.269865 4.685861 6.033530 35 H 4.859907 5.256758 6.663463 6.266147 6.975576 36 H 1.085459 2.131576 4.486173 3.910742 4.943969 37 H 4.931000 3.482319 1.080109 2.213084 2.945554 38 H 6.292793 4.840106 2.722077 2.734604 2.162473 39 H 8.227814 6.868552 5.066995 4.654223 3.406359 40 H 6.952171 6.157371 5.896780 4.634936 3.406439 41 H 4.472800 3.735907 4.040015 2.676925 2.147082 42 H 2.748062 4.141191 6.476903 6.196225 7.340346 43 H 3.081769 4.111296 6.091419 6.128915 7.402429 26 27 28 29 30 26 C 0.000000 27 C 1.385915 0.000000 28 C 2.407538 1.399977 0.000000 29 C 2.790384 2.427839 1.398905 0.000000 30 C 2.415577 2.790708 2.407836 1.387183 0.000000 31 C 3.721991 2.455673 1.438262 2.455520 3.722974 32 H 11.921775 13.242567 13.624378 12.750894 11.374637 33 H 11.050893 12.173728 12.158571 11.018011 9.769137 34 H 6.963772 8.243329 8.691263 7.978250 6.647671 35 H 8.103038 8.957873 8.826994 7.814471 6.822796 36 H 6.262721 7.327813 7.311377 6.226921 4.936109 37 H 2.912645 4.246604 5.282650 5.311829 4.313352 38 H 1.084516 2.133371 3.385700 3.874804 3.403532 39 H 2.149114 1.084013 2.156646 3.408570 3.874696 40 H 3.874502 3.408723 2.155565 1.084139 2.150470 41 H 3.394203 3.874146 3.393626 2.147576 1.083495 42 H 8.599510 9.714584 9.738791 8.655032 7.387448 43 H 8.492977 9.708088 9.960161 9.057064 7.743709 31 32 33 34 35 31 C 0.000000 32 H 15.037848 0.000000 33 H 13.449052 4.168190 0.000000 34 H 10.088446 5.535058 6.127141 0.000000 35 H 9.953254 7.922540 7.040736 4.188929 0.000000 36 H 8.630817 6.868561 4.860080 3.976476 5.102457 37 H 6.625103 9.749031 9.768222 4.959961 7.455964 38 H 4.586940 11.775152 11.261547 6.856022 8.479529 39 H 2.674292 14.055851 13.151671 9.026853 9.879514 40 H 2.674167 13.225768 11.202094 8.593597 7.974531 41 H 4.600243 10.746648 8.888565 6.246528 6.132322 42 H 11.047031 5.192614 2.564194 4.796371 6.232581 43 H 11.321285 4.812229 3.511180 4.763413 7.295062 36 37 38 39 40 36 H 0.000000 37 H 5.559394 0.000000 38 H 6.611767 2.251533 0.000000 39 H 8.326422 4.698456 2.460057 0.000000 40 H 6.549545 6.333552 4.958891 4.301627 0.000000 41 H 4.134754 4.787370 4.296035 4.958146 2.482473 42 H 2.482792 7.484345 8.827830 10.681083 8.922621 43 H 3.231638 6.971283 8.521217 10.574960 9.497550 41 42 43 41 H 0.000000 42 H 6.572994 0.000000 43 H 7.120547 1.780178 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3269812 0.0637627 0.0618498 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.9189256525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.007132 -0.003323 0.002003 Rot= 1.000000 0.000053 0.000041 -0.000187 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 858 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1309 1163. Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1754.22319583 A.U. after 10 cycles NFock= 10 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 0.000049020 0.000097654 0.000015583 2 9 0.000378863 0.000198677 0.000032690 3 9 0.000373471 0.000101109 -0.000008154 4 8 -0.000038495 -0.000162257 0.000271211 5 1 -0.000019918 0.000040125 -0.000221813 6 7 -0.000035297 -0.000101413 0.000607796 7 7 0.000017219 -0.000145169 -0.000270014 8 7 0.000011633 0.000339469 0.000415638 9 7 0.000092603 -0.000050735 -0.000285031 10 7 -0.000006682 -0.000049902 -0.000008920 11 6 -0.000156720 -0.000169088 -0.000288628 12 6 0.000203457 0.000182825 -0.000491391 13 6 0.000327066 -0.000094352 -0.000148106 14 6 -0.000233861 0.000288867 0.000160422 15 6 -0.000074711 -0.000094923 0.000004624 16 6 0.000385869 -0.000002868 0.000086449 17 6 -0.000745857 -0.000126473 -0.000184472 18 6 0.000164141 -0.000111431 0.000155684 19 6 0.000127048 -0.000039742 -0.000203724 20 6 -0.000518741 0.000040738 0.000152852 21 6 0.000068906 -0.000088408 -0.000209841 22 6 0.000028987 0.000308327 0.000052937 23 6 -0.000060716 -0.000161584 0.000035457 24 6 -0.000139016 -0.000142392 0.000095420 25 6 -0.000042702 -0.000239260 -0.000027640 26 6 -0.000077687 -0.000001629 0.000205098 27 6 0.000038840 -0.000232390 -0.000239197 28 6 -0.000051489 0.000151215 0.000219440 29 6 0.000095730 -0.000124517 -0.000299431 30 6 0.000034084 0.000453363 0.000227017 31 6 0.000058126 0.000011843 -0.000139985 32 1 -0.000010606 -0.000025629 0.000009295 33 1 -0.000024564 0.000001659 0.000015774 34 1 -0.000023666 0.000009818 0.000094199 35 1 -0.000083346 -0.000002961 0.000012803 36 1 0.000030602 -0.000060049 0.000008750 37 1 -0.000025946 0.000029466 0.000096105 38 1 -0.000008851 -0.000016594 -0.000015770 39 1 -0.000014514 -0.000021818 0.000019341 40 1 0.000006111 0.000048945 0.000017615 41 1 -0.000017566 -0.000032388 0.000027295 42 1 0.000032672 -0.000022796 0.000009488 43 1 -0.000113495 0.000016666 -0.000006867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745857 RMS 0.000182274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418904 RMS 0.000096211 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.83D-06 DEPred=-9.45D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.3681D-01 6.3645D-02 Trust test= 8.29D-01 RLast= 2.12D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00291 0.01021 0.01057 0.01103 0.01147 Eigenvalues --- 0.01438 0.01572 0.01574 0.01649 0.01665 Eigenvalues --- 0.01769 0.01787 0.01849 0.01916 0.02048 Eigenvalues --- 0.02091 0.02100 0.02123 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02312 0.02335 0.02381 0.02465 0.02506 Eigenvalues --- 0.02542 0.02565 0.02582 0.02786 0.02900 Eigenvalues --- 0.03413 0.04635 0.05347 0.05767 0.06702 Eigenvalues --- 0.07738 0.09178 0.09248 0.11227 0.12735 Eigenvalues --- 0.13612 0.15574 0.15752 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16058 Eigenvalues --- 0.16281 0.17874 0.18030 0.20430 0.20970 Eigenvalues --- 0.21941 0.22351 0.22921 0.23230 0.23247 Eigenvalues --- 0.23771 0.24072 0.24255 0.24495 0.24700 Eigenvalues --- 0.24877 0.24962 0.25000 0.25883 0.26479 Eigenvalues --- 0.29323 0.29831 0.30391 0.31163 0.32208 Eigenvalues --- 0.33175 0.33400 0.33777 0.34556 0.34895 Eigenvalues --- 0.35013 0.35079 0.35129 0.35211 0.35304 Eigenvalues --- 0.35361 0.35417 0.35441 0.35606 0.35628 Eigenvalues --- 0.35918 0.35945 0.36039 0.40040 0.41298 Eigenvalues --- 0.41886 0.42479 0.44012 0.45664 0.46260 Eigenvalues --- 0.46765 0.47014 0.47925 0.48690 0.49114 Eigenvalues --- 0.49677 0.50935 0.51903 0.52714 0.54300 Eigenvalues --- 0.54775 0.56749 0.57326 0.58549 0.61570 Eigenvalues --- 0.62677 0.64568 1.29593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.23090576D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57348 -0.25996 -0.14527 -0.15929 -0.04889 RFO-DIIS coefs: -0.04441 0.08435 Iteration 1 RMS(Cart)= 0.00502641 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29475 0.00004 -0.00037 0.00020 -0.00017 3.29458 R2 3.23920 0.00003 0.00031 -0.00012 0.00019 3.23939 R3 2.53670 -0.00042 -0.00046 -0.00016 -0.00062 2.53608 R4 2.54849 0.00036 0.00053 0.00017 0.00070 2.54919 R5 1.84749 0.00020 0.00150 -0.00057 0.00093 1.84843 R6 2.60631 0.00013 -0.00055 0.00038 -0.00018 2.60614 R7 2.56098 -0.00001 -0.00079 0.00040 -0.00039 2.56059 R8 2.49922 -0.00021 -0.00089 0.00034 -0.00054 2.49868 R9 2.55102 0.00040 -0.00011 0.00064 0.00053 2.55155 R10 2.49629 -0.00009 0.00029 -0.00026 0.00003 2.49632 R11 2.53350 0.00019 0.00052 -0.00011 0.00041 2.53391 R12 2.74972 -0.00001 -0.00053 0.00037 -0.00017 2.74956 R13 2.45805 -0.00017 -0.00032 0.00001 -0.00031 2.45775 R14 2.60309 0.00029 -0.00078 0.00089 0.00011 2.60319 R15 2.18832 -0.00002 -0.00025 0.00013 -0.00012 2.18820 R16 2.04155 0.00001 0.00014 -0.00004 0.00009 2.04164 R17 2.04163 -0.00001 0.00021 -0.00012 0.00008 2.04171 R18 2.86450 0.00028 -0.00030 0.00084 0.00053 2.86503 R19 2.05457 -0.00001 0.00019 -0.00015 0.00004 2.05461 R20 2.06635 -0.00008 0.00061 -0.00053 0.00009 2.06643 R21 2.94482 -0.00000 0.00093 -0.00029 0.00064 2.94546 R22 2.77959 -0.00011 -0.00011 -0.00053 -0.00064 2.77896 R23 2.80293 -0.00013 -0.00046 -0.00027 -0.00074 2.80220 R24 2.78282 0.00001 -0.00048 -0.00007 -0.00055 2.78227 R25 2.98014 -0.00013 0.00134 -0.00042 0.00092 2.98107 R26 2.54360 0.00021 0.00010 0.00027 0.00037 2.54398 R27 2.04651 0.00001 0.00006 -0.00003 0.00003 2.04654 R28 2.74856 -0.00004 -0.00093 0.00007 -0.00086 2.74770 R29 2.54111 0.00006 0.00041 0.00017 0.00059 2.54169 R30 2.05660 0.00006 0.00023 0.00004 0.00027 2.05686 R31 2.51707 -0.00012 0.00047 -0.00005 0.00042 2.51749 R32 2.79230 -0.00001 -0.00015 0.00005 -0.00009 2.79221 R33 2.05122 -0.00002 0.00030 -0.00023 0.00007 2.05129 R34 2.58548 -0.00004 -0.00002 -0.00002 -0.00004 2.58545 R35 2.04111 0.00003 0.00011 0.00001 0.00012 2.04123 R36 2.78767 -0.00003 -0.00014 0.00003 -0.00011 2.78757 R37 2.64806 0.00005 -0.00047 0.00036 -0.00011 2.64795 R38 2.64624 0.00030 -0.00064 0.00086 0.00022 2.64646 R39 2.61900 -0.00022 0.00018 -0.00046 -0.00028 2.61872 R40 2.04944 0.00002 0.00033 -0.00015 0.00017 2.04961 R41 2.64557 0.00019 -0.00041 0.00055 0.00014 2.64572 R42 2.04849 0.00003 0.00017 -0.00003 0.00013 2.04862 R43 2.64355 0.00009 -0.00026 0.00030 0.00003 2.64358 R44 2.71792 -0.00016 0.00061 -0.00065 -0.00004 2.71788 R45 2.62140 -0.00027 0.00034 -0.00062 -0.00028 2.62112 R46 2.04873 0.00005 0.00015 0.00002 0.00017 2.04890 R47 2.04751 -0.00004 0.00027 -0.00025 0.00002 2.04753 A1 1.55335 0.00016 -0.00081 0.00099 0.00018 1.55352 A2 1.87111 -0.00012 -0.00075 -0.00017 -0.00093 1.87018 A3 1.79365 0.00040 -0.00036 0.00137 0.00102 1.79467 A4 1.79445 0.00014 -0.00045 0.00095 0.00050 1.79495 A5 1.91252 -0.00013 -0.00038 -0.00005 -0.00042 1.91210 A6 2.09871 -0.00012 0.00020 -0.00019 0.00001 2.09872 A7 2.27191 0.00025 0.00017 0.00025 0.00042 2.27233 A8 1.94924 0.00004 0.00010 0.00008 0.00017 1.94942 A9 1.99944 -0.00025 0.00067 -0.00145 -0.00078 1.99866 A10 2.15898 0.00015 -0.00068 0.00107 0.00039 2.15937 A11 2.12476 0.00010 0.00001 0.00038 0.00039 2.12515 A12 1.92469 -0.00015 0.00051 -0.00084 -0.00033 1.92437 A13 2.21653 0.00010 -0.00093 0.00090 -0.00003 2.21651 A14 2.14195 0.00006 0.00040 -0.00005 0.00035 2.14230 A15 1.92543 -0.00001 -0.00040 0.00018 -0.00021 1.92522 A16 1.88699 0.00002 -0.00045 0.00038 -0.00006 1.88693 A17 1.90398 0.00000 0.00011 0.00011 0.00022 1.90421 A18 1.96138 0.00005 -0.00061 0.00066 0.00005 1.96143 A19 1.87547 -0.00008 0.00068 -0.00098 -0.00031 1.87516 A20 1.91006 0.00001 0.00070 -0.00038 0.00032 1.91039 A21 1.98169 -0.00007 -0.00092 0.00041 -0.00051 1.98118 A22 2.00721 -0.00008 0.00097 -0.00095 0.00002 2.00723 A23 2.00163 -0.00006 0.00069 -0.00076 -0.00007 2.00156 A24 2.11628 0.00015 -0.00111 0.00078 -0.00032 2.11596 A25 2.10470 0.00012 0.00076 0.00021 0.00097 2.10568 A26 2.03622 -0.00010 -0.00074 -0.00031 -0.00105 2.03517 A27 2.14925 0.00009 -0.00023 0.00027 0.00004 2.14929 A28 1.94456 0.00003 0.00100 -0.00001 0.00099 1.94555 A29 2.07507 -0.00008 0.00010 -0.00021 -0.00011 2.07496 A30 2.10573 0.00004 -0.00052 0.00030 -0.00022 2.10552 A31 2.09942 0.00006 -0.00078 0.00059 -0.00020 2.09922 A32 2.08527 -0.00004 0.00081 -0.00053 0.00028 2.08555 A33 2.09841 -0.00002 -0.00003 -0.00006 -0.00009 2.09832 A34 2.10959 0.00017 -0.00030 0.00064 0.00034 2.10993 A35 2.07380 -0.00000 -0.00033 0.00013 -0.00020 2.07360 A36 2.08271 -0.00017 0.00042 -0.00056 -0.00015 2.08256 A37 2.01208 0.00010 0.00234 -0.00032 0.00202 2.01411 A38 2.06775 -0.00010 -0.00104 0.00001 -0.00103 2.06672 A39 2.18298 0.00001 -0.00125 0.00064 -0.00060 2.18238 A40 2.16009 -0.00003 -0.00270 0.00046 -0.00225 2.15784 A41 2.06352 -0.00003 -0.00066 -0.00004 -0.00070 2.06282 A42 2.13098 0.00003 -0.00081 0.00023 -0.00058 2.13040 A43 2.07899 0.00001 0.00168 -0.00005 0.00163 2.08062 A44 2.18374 -0.00012 0.00040 -0.00068 -0.00028 2.18345 A45 2.03297 0.00007 0.00089 -0.00054 0.00035 2.03332 A46 2.13068 -0.00013 -0.00005 -0.00064 -0.00069 2.12999 A47 1.93619 0.00009 -0.00116 0.00098 -0.00018 1.93601 A48 1.94818 0.00005 -0.00035 0.00069 0.00034 1.94852 A49 1.99317 -0.00010 0.00062 -0.00074 -0.00012 1.99305 A50 2.19321 -0.00014 0.00020 -0.00051 -0.00030 2.19290 A51 2.09675 0.00024 -0.00082 0.00124 0.00042 2.09717 A52 1.93230 -0.00015 0.00063 -0.00088 -0.00025 1.93205 A53 2.09976 0.00018 -0.00016 0.00077 0.00061 2.10037 A54 2.25112 -0.00002 -0.00048 0.00011 -0.00036 2.25076 A55 1.99665 0.00005 -0.00054 0.00056 0.00002 1.99666 A56 2.07863 0.00003 -0.00032 0.00026 -0.00006 2.07856 A57 2.20789 -0.00008 0.00086 -0.00081 0.00005 2.20793 A58 2.11646 -0.00007 0.00078 -0.00070 0.00008 2.11655 A59 2.08750 0.00001 -0.00035 0.00023 -0.00012 2.08738 A60 2.07922 0.00006 -0.00043 0.00047 0.00004 2.07926 A61 2.10659 -0.00004 0.00029 -0.00030 -0.00001 2.10658 A62 2.10078 0.00001 -0.00056 0.00037 -0.00019 2.10058 A63 2.07578 0.00003 0.00027 -0.00007 0.00021 2.07599 A64 2.08706 -0.00000 0.00054 -0.00035 0.00019 2.08725 A65 2.10229 -0.00000 0.00046 -0.00029 0.00017 2.10246 A66 2.09383 0.00000 -0.00100 0.00064 -0.00036 2.09346 A67 2.10003 0.00003 -0.00116 0.00081 -0.00035 2.09968 A68 2.09103 -0.00001 0.00050 -0.00039 0.00011 2.09114 A69 2.09212 -0.00002 0.00066 -0.00042 0.00024 2.09236 A70 2.08725 0.00000 0.00083 -0.00050 0.00033 2.08758 A71 2.09347 -0.00001 -0.00100 0.00060 -0.00041 2.09306 A72 2.10247 0.00001 0.00017 -0.00009 0.00008 2.10255 A73 2.10620 -0.00005 -0.00007 -0.00012 -0.00020 2.10600 A74 2.07842 0.00002 -0.00075 0.00053 -0.00022 2.07820 A75 2.09856 0.00003 0.00082 -0.00041 0.00042 2.09898 A76 3.14271 -0.00009 -0.00095 -0.00003 -0.00098 3.14174 A77 3.14152 0.00000 -0.00000 0.00011 0.00010 3.14162 D1 0.00902 -0.00001 0.00023 -0.00016 0.00007 0.00909 D2 3.13880 -0.00001 0.00038 -0.00097 -0.00059 3.13822 D3 -0.01040 0.00001 -0.00021 0.00028 0.00007 -0.01034 D4 3.12717 0.00000 -0.00047 0.00045 -0.00003 3.12715 D5 -0.89251 -0.00006 -0.00352 -0.00093 -0.00445 -0.89695 D6 1.65324 -0.00000 -0.00548 -0.00027 -0.00575 1.64749 D7 2.87369 -0.00009 -0.00454 -0.00082 -0.00536 2.86833 D8 -0.00648 -0.00003 0.00024 -0.00090 -0.00066 -0.00714 D9 3.13435 0.00001 -0.00008 0.00033 0.00025 3.13460 D10 0.00567 0.00001 0.00015 0.00019 0.00034 0.00601 D11 -3.13129 0.00001 0.00265 -0.00144 0.00121 -3.13008 D12 -0.00068 -0.00002 0.00057 -0.00101 -0.00044 -0.00112 D13 3.13201 0.00002 0.00006 0.00086 0.00092 3.13293 D14 0.00453 0.00003 -0.00050 0.00119 0.00069 0.00522 D15 -3.13631 -0.00000 -0.00020 -0.00000 -0.00020 -3.13651 D16 -0.00334 0.00001 -0.00047 0.00053 0.00006 -0.00328 D17 3.13385 0.00001 -0.00285 0.00209 -0.00077 3.13309 D18 -3.13487 -0.00003 0.00010 -0.00158 -0.00148 -3.13634 D19 0.00232 -0.00003 -0.00228 -0.00002 -0.00230 0.00002 D20 -0.82629 0.00003 0.00387 -0.00169 0.00217 -0.82411 D21 -2.97743 -0.00004 0.00518 -0.00289 0.00229 -2.97514 D22 1.23001 -0.00007 0.00452 -0.00271 0.00181 1.23182 D23 2.30433 0.00007 0.00324 0.00061 0.00385 2.30818 D24 0.15319 0.00001 0.00455 -0.00058 0.00396 0.15715 D25 -1.92256 -0.00002 0.00389 -0.00041 0.00348 -1.91908 D26 -0.00492 0.00000 -0.00019 -0.00001 -0.00019 -0.00511 D27 -3.13542 0.00001 -0.00034 0.00077 0.00043 -3.13499 D28 -0.00345 0.00000 0.00001 0.00023 0.00025 -0.00320 D29 -3.13752 -0.00000 0.00029 -0.00029 -0.00000 -3.13752 D30 1.20060 -0.00005 0.00207 -0.00030 0.00177 1.20237 D31 -1.30379 -0.00001 0.00339 -0.00034 0.00305 -1.30074 D32 -2.60623 -0.00009 0.00308 -0.00078 0.00229 -2.60393 D33 -2.97538 0.00001 0.00081 0.00077 0.00158 -2.97381 D34 0.80341 0.00005 0.00213 0.00073 0.00285 0.80626 D35 -0.49902 -0.00003 0.00181 0.00028 0.00210 -0.49693 D36 -0.87317 -0.00000 0.00175 0.00005 0.00181 -0.87137 D37 2.90562 0.00004 0.00308 0.00001 0.00308 2.90870 D38 1.60318 -0.00005 0.00276 -0.00044 0.00233 1.60551 D39 -0.03718 -0.00000 0.00014 -0.00040 -0.00025 -0.03744 D40 -2.56225 -0.00005 -0.00024 -0.00029 -0.00052 -2.56277 D41 2.45861 -0.00004 -0.00183 0.00011 -0.00172 2.45689 D42 -0.06645 -0.00008 -0.00221 0.00021 -0.00200 -0.06845 D43 0.07371 -0.00002 -0.00110 0.00025 -0.00086 0.07286 D44 2.66746 -0.00002 0.00081 -0.00067 0.00014 2.66761 D45 -2.39559 0.00003 -0.00155 0.00032 -0.00123 -2.39682 D46 0.19816 0.00003 0.00036 -0.00059 -0.00024 0.19793 D47 -2.89056 -0.00002 0.00286 0.00071 0.00356 -2.88699 D48 0.26566 -0.00001 0.00371 0.00063 0.00434 0.27001 D49 -0.29586 0.00004 0.00285 0.00073 0.00358 -0.29229 D50 2.86036 0.00005 0.00370 0.00066 0.00436 2.86471 D51 2.27570 0.00006 0.00363 0.00097 0.00460 2.28030 D52 -0.85127 0.00007 0.00448 0.00090 0.00538 -0.84589 D53 0.09421 -0.00008 -0.00377 -0.00264 -0.00641 0.08780 D54 3.08984 -0.00004 -0.00225 -0.00158 -0.00384 3.08600 D55 -2.45900 -0.00008 -0.00362 -0.00244 -0.00605 -2.46505 D56 0.53664 -0.00004 -0.00210 -0.00138 -0.00348 0.53315 D57 1.26401 -0.00006 -0.00466 -0.00249 -0.00715 1.25686 D58 -2.02354 -0.00001 -0.00314 -0.00143 -0.00458 -2.02812 D59 -0.19778 -0.00000 -0.00171 0.00029 -0.00142 -0.19920 D60 -2.55158 -0.00004 0.00039 -0.00135 -0.00096 -2.55254 D61 2.32019 0.00001 -0.00033 0.00043 0.00010 2.32029 D62 -0.03362 -0.00003 0.00178 -0.00122 0.00056 -0.03305 D63 3.13693 -0.00002 0.00100 -0.00186 -0.00086 3.13606 D64 -0.20452 -0.00001 -0.00031 -0.00066 -0.00097 -0.20549 D65 -0.01941 -0.00004 0.00015 -0.00179 -0.00164 -0.02105 D66 2.92233 -0.00002 -0.00116 -0.00058 -0.00175 2.92058 D67 -2.83037 0.00005 -0.00330 0.00216 -0.00115 -2.83152 D68 0.51569 -0.00000 -0.00348 0.00043 -0.00306 0.51263 D69 0.50696 0.00002 -0.00202 0.00092 -0.00110 0.50586 D70 -2.43016 -0.00004 -0.00220 -0.00082 -0.00301 -2.43318 D71 -0.26827 -0.00006 0.00262 -0.00172 0.00090 -0.26737 D72 2.65346 -0.00002 0.00289 0.00005 0.00293 2.65639 D73 2.72647 0.00008 0.00120 0.00297 0.00417 2.73064 D74 -0.26328 0.00004 -0.00039 0.00189 0.00150 -0.26179 D75 -0.12856 0.00004 0.00481 -0.00001 0.00481 -0.12375 D76 3.00059 0.00003 0.00498 -0.00088 0.00411 3.00469 D77 1.18927 -0.00002 0.00509 -0.00059 0.00451 1.19377 D78 -1.96478 -0.00003 0.00526 -0.00146 0.00381 -1.96097 D79 -2.74483 0.00003 0.00265 0.00118 0.00383 -2.74099 D80 0.38432 0.00002 0.00282 0.00031 0.00313 0.38745 D81 0.01018 -0.00001 0.00016 -0.00035 -0.00019 0.00999 D82 -3.13960 0.00000 -0.00014 0.00022 0.00008 -3.13952 D83 -3.12695 -0.00001 0.00045 -0.00054 -0.00009 -3.12704 D84 0.00646 0.00000 0.00014 0.00004 0.00018 0.00664 D85 -3.01663 -0.00000 -0.00043 -0.00005 -0.00048 -3.01712 D86 0.12577 0.00000 -0.00034 0.00004 -0.00030 0.12547 D87 0.13349 -0.00001 -0.00011 -0.00066 -0.00076 0.13272 D88 -3.00729 -0.00001 -0.00002 -0.00056 -0.00058 -3.00788 D89 -3.13348 0.00000 -0.00006 0.00012 0.00007 -3.13341 D90 0.01716 -0.00000 0.00018 -0.00020 -0.00002 0.01714 D91 0.00731 -0.00000 -0.00014 0.00003 -0.00011 0.00719 D92 -3.12524 -0.00001 0.00010 -0.00030 -0.00020 -3.12544 D93 3.13503 -0.00000 -0.00002 -0.00007 -0.00009 3.13494 D94 -0.00510 -0.00000 -0.00005 -0.00009 -0.00013 -0.00524 D95 -0.00577 0.00000 0.00006 0.00003 0.00009 -0.00568 D96 3.13728 0.00000 0.00003 0.00001 0.00004 3.13733 D97 -0.00381 0.00000 0.00008 0.00001 0.00010 -0.00371 D98 -3.14093 -0.00000 0.00019 -0.00019 0.00000 -3.14093 D99 3.12887 0.00001 -0.00016 0.00034 0.00018 3.12905 D100 -0.00826 0.00000 -0.00005 0.00013 0.00009 -0.00817 D101 -0.00130 -0.00000 0.00006 -0.00011 -0.00005 -0.00136 D102 -3.14051 -0.00000 -0.00008 -0.00002 -0.00011 -3.14062 D103 3.13584 0.00000 -0.00005 0.00009 0.00004 3.13589 D104 -0.00337 0.00000 -0.00019 0.00018 -0.00001 -0.00338 D105 0.00282 0.00000 -0.00014 0.00017 0.00003 0.00284 D106 -3.14002 -0.00000 -0.00008 0.00003 -0.00005 -3.14007 D107 -3.14116 0.00000 0.00000 0.00008 0.00008 -3.14108 D108 -0.00081 -0.00000 0.00006 -0.00006 0.00000 -0.00081 D109 0.00077 -0.00000 0.00008 -0.00013 -0.00005 0.00072 D110 3.14088 -0.00000 0.00011 -0.00011 -0.00000 3.14088 D111 -3.13957 0.00000 0.00002 0.00001 0.00003 -3.13954 D112 0.00054 0.00000 0.00004 0.00003 0.00008 0.00062 Item Value Threshold Converged? Maximum Force 0.000419 0.000002 NO RMS Force 0.000096 0.000001 NO Maximum Displacement 0.028114 0.000006 NO RMS Displacement 0.005027 0.000004 NO Predicted change in Energy=-5.477912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616854 5.312177 7.282404 2 9 0 -1.119399 7.947533 3.849787 3 9 0 3.883390 9.615351 3.855340 4 8 0 3.107328 5.625484 4.900708 5 1 0 3.255005 5.386054 3.963888 6 7 0 5.281615 7.436854 0.955954 7 7 0 4.360755 6.041574 2.463168 8 7 0 4.958850 7.078918 3.087103 9 7 0 2.049021 7.543333 8.476007 10 7 0 -0.374773 9.403464 15.454059 11 6 0 4.577582 6.302284 1.186435 12 6 0 5.499192 7.900088 2.175135 13 6 0 4.935683 7.173090 4.538870 14 6 0 3.533199 6.927511 5.059754 15 6 0 2.418049 8.007342 4.918847 16 6 0 1.058376 7.518323 4.585649 17 6 0 0.113236 8.377645 4.160715 18 6 0 0.348193 9.808010 4.274836 19 6 0 1.637217 10.187441 4.215740 20 6 0 2.661066 9.347239 4.359095 21 6 0 3.066287 7.580105 6.292093 22 6 0 2.282532 6.921744 7.357697 23 6 0 0.983596 5.532349 8.860070 24 6 0 1.313017 6.768463 9.345213 25 6 0 0.950267 7.318422 10.665035 26 6 0 0.333064 6.523102 11.639708 27 6 0 -0.011392 7.054535 12.872297 28 6 0 0.264788 8.399321 13.146932 29 6 0 0.886035 9.203026 12.185113 30 6 0 1.224752 8.660925 10.954153 31 6 0 -0.089564 8.955521 14.425061 32 1 0 4.215230 5.651774 0.403633 33 1 0 6.025170 8.805175 2.442499 34 1 0 0.827031 6.466583 4.700438 35 1 0 -0.477110 10.445142 4.587329 36 1 0 3.693467 8.372714 6.687974 37 1 0 0.408741 4.748767 9.331576 38 1 0 0.124956 5.477096 11.442379 39 1 0 -0.488216 6.435580 13.623808 40 1 0 1.098321 10.243315 12.404852 41 1 0 1.705650 9.273960 10.201222 42 1 0 5.316321 8.151903 4.820220 43 1 0 5.581621 6.396760 4.958203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.120063 0.000000 3 F 5.949728 5.273476 0.000000 4 O 2.827039 4.935744 4.196917 0.000000 5 H 3.701560 5.070464 4.277102 0.978145 0.000000 6 N 7.613718 7.043298 3.886814 4.854861 4.166605 7 N 5.593393 5.965524 3.864958 2.772330 1.975993 8 N 5.647199 6.187188 2.860121 2.971493 2.556879 9 N 2.567005 5.621759 5.385976 4.192961 5.144654 10 N 9.353136 11.718931 12.357473 11.737605 12.701925 11 C 6.848872 6.500452 4.310611 4.051608 3.209818 12 C 6.917661 6.827332 2.894138 4.280606 3.815282 13 C 4.690907 6.143177 2.745756 2.422580 2.519679 14 C 3.349904 4.914380 2.966097 1.379107 1.911649 15 C 3.673176 3.695944 2.421564 2.479653 2.912660 16 C 3.528664 2.338465 3.593269 2.807188 3.123834 17 C 4.626327 1.342036 3.979854 4.133590 4.342703 18 C 5.555850 2.407460 3.565209 5.049560 5.300937 19 C 5.759604 3.570720 2.345734 4.841679 5.072867 20 C 5.090956 4.063309 1.348974 3.787341 4.024914 21 C 2.867938 4.860024 3.278361 2.399621 3.204686 22 C 1.743416 4.993077 4.699444 2.897822 3.849933 23 C 1.714211 5.946313 7.080045 4.493935 5.399379 24 C 2.543278 6.124260 6.697037 4.927431 5.885663 25 C 3.988928 7.150308 7.762154 6.383292 7.345150 26 C 4.701122 8.051181 9.097429 7.342777 8.291491 27 C 6.077326 9.134047 10.150498 8.678411 9.633946 28 C 6.763965 9.410472 10.045232 9.152836 10.116791 29 C 6.301536 8.664623 8.862238 8.414006 9.368556 30 C 4.984937 7.515051 7.640186 7.028669 7.981887 31 C 8.197765 10.673004 11.311001 10.584071 11.548306 32 H 7.361004 6.753129 5.266341 4.631612 3.697034 33 H 7.420173 7.332181 2.690674 4.966592 4.656053 34 H 2.936498 2.589481 4.468811 2.438710 2.757736 35 H 6.164044 2.682266 4.498703 6.014608 6.317573 36 H 3.746005 5.603549 3.099037 3.329437 4.066083 37 H 2.444601 6.528195 8.108390 5.261520 6.108963 38 H 4.422482 8.080776 9.424126 7.190968 8.107609 39 H 6.775453 9.910393 11.164446 9.469776 10.412841 40 H 7.129128 9.131157 9.013606 9.037292 9.974675 41 H 4.921698 7.076796 6.717836 6.585706 7.511368 42 H 5.273751 6.511681 2.264059 3.356921 3.554187 43 H 4.722035 6.966861 3.802581 2.592354 2.724579 6 7 8 9 10 6 N 0.000000 7 N 2.250885 0.000000 8 N 2.184970 1.350221 0.000000 9 N 8.186098 6.614653 6.141911 0.000000 10 N 15.686215 14.229926 13.667211 7.617616 0.000000 11 C 1.355003 1.320995 2.088316 7.814837 15.417789 12 C 1.322243 2.198426 1.340886 7.192492 14.597720 13 C 3.609228 2.432984 1.455002 4.896014 12.341672 14 C 4.489717 2.865657 2.438597 3.775289 11.377354 15 C 4.922397 3.697122 3.266945 3.606227 10.988162 16 C 5.569297 4.194212 4.201477 4.014585 11.123400 17 C 6.153676 5.136177 5.130235 4.802612 11.350333 18 C 6.401251 5.793861 5.487878 5.066696 11.209878 19 C 5.610131 5.260929 4.687214 5.030980 11.443887 20 C 4.700875 4.172637 3.470311 4.536258 11.502943 21 C 5.779497 4.324742 3.755655 2.409494 9.955258 22 C 7.088170 5.389817 5.042356 1.300584 8.875319 23 C 9.196475 7.251542 7.177859 2.307963 7.766041 24 C 9.304632 7.561720 7.249305 1.377551 6.863663 25 C 10.632067 8.973984 8.576197 2.459611 5.388681 26 C 11.809560 10.033097 9.739295 3.740907 4.831852 27 C 13.044590 11.335419 10.975150 4.879712 3.509275 28 C 13.217974 11.682410 11.179348 5.072843 2.596186 29 C 12.187473 10.797438 10.191832 4.226652 3.509391 30 C 10.859120 9.422969 8.850803 2.840711 4.833115 31 C 14.579875 13.091344 12.552187 6.477581 1.157945 32 H 2.151452 2.101144 3.129013 8.569346 16.175866 33 H 2.152903 3.226174 2.128971 7.335205 14.512682 34 H 5.899653 4.203952 4.477693 4.111882 11.212046 35 H 7.443091 6.878111 6.567481 5.470251 10.917023 36 H 6.021138 4.871188 4.030059 2.566931 9.718913 37 H 10.055931 8.028997 8.070101 3.351435 7.730777 38 H 11.848920 9.944187 9.784835 4.095208 5.635572 39 H 13.955932 12.174878 11.878828 5.845045 3.488700 40 H 12.508135 11.275424 10.570597 4.861024 3.488986 41 H 10.081541 8.796328 8.124790 2.467659 5.651303 42 H 3.930020 3.304889 2.069487 4.940686 12.125737 43 H 4.146058 2.800335 2.086672 5.115549 12.437118 11 12 13 14 15 11 C 0.000000 12 C 2.092814 0.000000 13 C 3.482148 2.536397 0.000000 14 C 4.060079 3.623818 1.516110 0.000000 15 C 4.636993 4.127094 2.679337 1.558669 0.000000 16 C 5.041648 5.067264 3.892928 2.588162 1.482859 17 C 5.751856 5.760132 4.984973 3.821951 2.454394 18 C 6.302068 5.880621 5.296941 4.365505 2.818059 19 C 5.737323 4.930609 4.480023 3.864485 2.420101 20 C 4.796932 3.862498 3.151687 2.665824 1.472312 21 C 5.475818 4.792782 2.595014 1.470560 1.577513 22 C 6.613279 6.177622 3.879198 2.616247 2.672990 23 C 8.508478 8.407446 6.081430 4.784282 4.869956 24 C 8.800020 8.379419 6.032277 4.829044 4.727434 25 C 10.199696 9.649324 7.309895 6.184135 5.970566 26 C 11.284307 10.870286 8.486960 7.328043 7.191668 27 C 12.577119 12.062784 9.691935 8.579982 8.370626 28 C 12.886086 12.166698 9.870138 8.845970 8.514197 29 C 11.958793 11.098582 8.887369 7.934494 7.521658 30 C 10.593062 9.793920 7.559135 6.563353 6.186764 31 C 14.285766 13.505881 11.232406 10.244326 9.877007 32 H 1.080390 3.137147 4.464711 4.875668 5.400530 33 H 3.152408 1.080426 2.871490 4.072538 4.447490 34 H 5.142163 5.501017 4.172084 2.768557 2.225529 35 H 7.367446 6.929081 6.325109 5.355324 3.799305 36 H 5.944348 4.883619 2.756964 2.182979 2.211334 37 H 9.280946 9.330496 7.024285 5.723428 5.841900 38 H 11.211208 10.983402 8.583585 7.379548 7.363212 39 H 13.430127 13.002537 10.606541 9.474007 9.310916 40 H 12.389102 11.380048 9.274983 8.418649 7.923479 41 H 9.916917 8.983127 6.849015 5.939736 5.478624 42 H 4.143817 2.663330 1.087252 2.176243 2.903551 43 H 3.904261 3.164215 1.093510 2.118500 3.550171 16 17 18 19 20 16 C 0.000000 17 C 1.346214 0.000000 18 C 2.417360 1.454019 0.000000 19 C 2.756098 2.366623 1.345007 0.000000 20 C 2.442309 2.733295 2.359828 1.332200 0.000000 21 C 2.635807 3.728184 4.052273 3.626525 2.650179 22 C 3.088482 4.128703 4.645022 4.577456 3.875297 23 C 4.713848 5.562119 6.301538 6.608093 6.134008 24 C 4.824996 5.559492 5.989862 6.173007 5.773100 25 C 6.083633 6.642947 6.884415 7.092008 6.841623 26 C 7.160747 7.708630 8.064253 8.381139 8.148783 27 C 8.368276 8.812366 9.034780 9.352486 9.212661 28 C 8.643003 8.987520 8.983620 9.211250 9.157879 29 C 7.785871 8.103668 7.951588 8.065002 8.026088 30 C 6.472331 6.889595 6.833552 6.921459 6.784454 31 C 10.009862 10.282599 10.195363 10.427350 10.442369 32 H 5.562283 6.194546 6.871280 6.461469 5.631836 33 H 5.560406 6.171387 6.049066 4.930433 3.909523 34 H 1.082985 2.110205 3.402287 3.838765 3.431964 35 H 3.305146 2.192042 1.088446 2.162144 3.332511 36 H 3.477565 4.382364 4.367398 3.692335 2.727494 37 H 5.533199 6.324071 7.153336 7.567041 7.137540 38 H 7.214752 7.838109 8.377370 8.757774 8.460660 39 H 9.233234 9.679023 9.973773 10.349187 10.209341 40 H 8.280526 8.509812 8.176144 8.207014 8.244957 41 H 5.919112 6.310854 6.103273 6.055174 5.920189 42 H 4.311211 5.249571 5.265209 4.247895 2.948193 43 H 4.675088 5.870531 6.284297 5.520764 4.194508 21 22 23 24 25 21 C 0.000000 22 C 1.477574 0.000000 23 C 3.889140 2.423794 0.000000 24 C 3.613068 2.216681 1.368159 0.000000 25 C 4.865042 3.587585 2.539501 1.475118 0.000000 26 C 6.097930 4.721753 3.021783 2.507033 1.401236 27 C 7.283365 5.974155 4.405113 3.778388 2.422071 28 C 7.450390 6.306327 5.207053 4.267499 2.792496 29 C 6.489611 5.518913 4.953716 3.764897 2.422085 30 C 5.127790 4.132571 3.772443 2.485537 1.400444 31 C 8.831553 7.727271 6.621095 5.705726 4.230737 32 H 6.301785 7.328517 9.053676 9.466873 10.896517 33 H 5.007510 6.458624 8.792842 8.602328 9.776256 34 H 2.964383 3.063769 4.266127 4.679876 6.026378 35 H 4.865215 5.263545 6.672744 6.273754 6.982284 36 H 1.085498 2.131802 4.486543 3.911660 4.945067 37 H 4.931276 3.482688 1.080175 2.212933 2.945249 38 H 6.292815 4.840121 2.721881 2.734451 2.162379 39 H 8.227908 6.868591 5.067076 4.654206 3.406315 40 H 6.952078 6.157025 5.896766 4.634877 3.406447 41 H 4.472334 3.735151 4.039766 2.676646 2.147057 42 H 2.748820 4.141975 6.477264 6.198057 7.342954 43 H 3.083257 4.113048 6.092093 6.132291 7.407215 26 27 28 29 30 26 C 0.000000 27 C 1.385766 0.000000 28 C 2.407609 1.400053 0.000000 29 C 2.790204 2.427676 1.398923 0.000000 30 C 2.415653 2.790665 2.407954 1.387035 0.000000 31 C 3.722025 2.455796 1.438241 2.455691 3.723092 32 H 11.919723 13.240077 13.621552 12.747479 11.371518 33 H 11.054256 12.177254 12.162713 11.022138 9.773080 34 H 6.957058 8.235770 8.683020 7.969439 6.639448 35 H 8.110168 8.964028 8.831908 7.818398 6.827607 36 H 6.263628 7.328671 7.312638 6.228132 4.937399 37 H 2.912295 4.246149 5.282443 5.311395 4.313190 38 H 1.084608 2.133441 3.385919 3.874720 3.403628 39 H 2.149143 1.084083 2.156550 3.408397 3.874723 40 H 3.874410 3.408561 2.155406 1.084229 2.150458 41 H 3.394180 3.874109 3.393859 2.147702 1.083504 42 H 8.601817 9.717236 9.742347 8.658749 7.390885 43 H 8.497401 9.713256 9.966656 9.063767 7.749850 31 32 33 34 35 31 C 0.000000 32 H 15.034841 0.000000 33 H 13.453415 4.168548 0.000000 34 H 10.079843 5.532300 6.130902 0.000000 35 H 9.957416 7.905552 7.040556 4.188378 0.000000 36 H 8.632120 6.867947 4.862913 3.974933 5.108951 37 H 6.624853 9.747458 9.770266 4.957145 7.466010 38 H 4.587139 11.773478 11.264390 6.850238 8.487384 39 H 2.674141 14.053818 13.155260 9.019832 9.886085 40 H 2.674085 13.222202 11.206719 8.584596 7.977241 41 H 4.600544 10.742950 8.892458 6.237945 6.136115 42 H 11.050898 5.193197 2.565695 4.796705 6.235144 43 H 11.328327 4.813122 3.510836 4.762084 7.296243 36 37 38 39 40 36 H 0.000000 37 H 5.559770 0.000000 38 H 6.612355 2.250886 0.000000 39 H 8.327350 4.698205 2.460346 0.000000 40 H 6.551078 6.333294 4.958895 4.301373 0.000000 41 H 4.136009 4.787028 4.295957 4.958180 2.482837 42 H 2.484133 7.484517 8.829374 10.683706 8.927047 43 H 3.234444 6.971439 8.524407 10.580035 9.505185 41 42 43 41 H 0.000000 42 H 6.576560 0.000000 43 H 7.126758 1.780435 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3272704 0.0637780 0.0618572 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1080897535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.006309 -0.001726 0.001231 Rot= 1.000000 0.000025 0.000057 -0.000138 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 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2511 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3419 2676. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320148 A.U. after 10 cycles NFock= 10 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 -0.000062822 -0.000045683 0.000053031 2 9 0.000176393 0.000075424 0.000016193 3 9 0.000137584 0.000046305 0.000033875 4 8 -0.000007819 -0.000222447 -0.000260252 5 1 -0.000039936 0.000052468 0.000184518 6 7 0.000025864 0.000146078 0.000064998 7 7 -0.000067504 -0.000119415 -0.000051895 8 7 -0.000036820 0.000160865 0.000047786 9 7 0.000060091 0.000071870 -0.000129788 10 7 -0.000035597 0.000045685 0.000119117 11 6 -0.000009494 -0.000154814 0.000063407 12 6 0.000072855 0.000084249 -0.000200438 13 6 0.000243523 -0.000065240 -0.000030780 14 6 0.000016448 0.000299268 0.000094843 15 6 -0.000126659 -0.000153714 0.000136027 16 6 0.000234616 0.000100922 0.000064500 17 6 -0.000399978 -0.000111259 -0.000176873 18 6 -0.000022561 0.000039494 0.000143008 19 6 0.000153697 -0.000073319 -0.000231151 20 6 -0.000228379 0.000052437 0.000098421 21 6 0.000054985 0.000006578 -0.000203664 22 6 0.000033550 0.000185665 0.000024553 23 6 -0.000029820 -0.000132155 -0.000002856 24 6 -0.000080044 -0.000112900 0.000065285 25 6 -0.000023860 -0.000105397 -0.000040711 26 6 -0.000060956 -0.000120862 0.000088273 27 6 -0.000043688 -0.000163941 0.000002195 28 6 -0.000020539 0.000080339 0.000088674 29 6 0.000082262 0.000076274 -0.000135853 30 6 0.000033507 0.000277349 0.000127494 31 6 0.000081940 -0.000121164 -0.000266359 32 1 -0.000010089 0.000006476 0.000048519 33 1 -0.000004829 -0.000051483 0.000031168 34 1 0.000000626 0.000018070 0.000057424 35 1 -0.000020892 -0.000028982 0.000040116 36 1 0.000015580 -0.000059980 -0.000024045 37 1 0.000007460 0.000037702 0.000031437 38 1 -0.000003927 0.000042856 0.000021663 39 1 0.000005253 -0.000019897 -0.000028781 40 1 0.000008487 -0.000000082 -0.000017212 41 1 -0.000024326 -0.000012359 0.000055366 42 1 0.000041065 -0.000075601 0.000018800 43 1 -0.000125249 0.000044322 -0.000020034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399978 RMS 0.000110153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232717 RMS 0.000060980 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.65D-06 DEPred=-5.48D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.3681D-01 7.9090D-02 Trust test= 1.03D+00 RLast= 2.64D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00273 0.00981 0.01061 0.01102 0.01139 Eigenvalues --- 0.01440 0.01574 0.01580 0.01634 0.01721 Eigenvalues --- 0.01772 0.01789 0.01852 0.01921 0.02059 Eigenvalues --- 0.02091 0.02100 0.02116 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02311 0.02330 0.02381 0.02486 0.02505 Eigenvalues --- 0.02528 0.02573 0.02651 0.02766 0.02924 Eigenvalues --- 0.03420 0.04670 0.05586 0.05764 0.06702 Eigenvalues --- 0.07706 0.09144 0.09234 0.11184 0.12752 Eigenvalues --- 0.13572 0.15630 0.15806 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16242 Eigenvalues --- 0.16315 0.17854 0.18037 0.20598 0.21111 Eigenvalues --- 0.21960 0.22385 0.22969 0.23177 0.23299 Eigenvalues --- 0.23778 0.24255 0.24461 0.24503 0.24703 Eigenvalues --- 0.24950 0.24997 0.25200 0.25899 0.26346 Eigenvalues --- 0.29173 0.30142 0.30551 0.31399 0.32117 Eigenvalues --- 0.33153 0.33442 0.33961 0.34506 0.34959 Eigenvalues --- 0.35061 0.35115 0.35136 0.35236 0.35293 Eigenvalues --- 0.35400 0.35437 0.35522 0.35605 0.35682 Eigenvalues --- 0.35918 0.35943 0.36467 0.39700 0.41259 Eigenvalues --- 0.41991 0.42490 0.43403 0.45732 0.46421 Eigenvalues --- 0.46736 0.47519 0.47913 0.48651 0.49004 Eigenvalues --- 0.49760 0.51289 0.52205 0.53116 0.54280 Eigenvalues --- 0.54848 0.56800 0.58292 0.59053 0.60461 Eigenvalues --- 0.62218 0.64773 1.30276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.55090746D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69189 -0.30867 -0.27171 -0.18257 -0.06062 RFO-DIIS coefs: 0.03575 0.08624 0.00969 Iteration 1 RMS(Cart)= 0.00416966 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29458 0.00013 -0.00015 0.00038 0.00023 3.29481 R2 3.23939 -0.00003 0.00029 -0.00025 0.00004 3.23943 R3 2.53608 -0.00019 -0.00090 0.00033 -0.00057 2.53551 R4 2.54919 0.00012 0.00092 -0.00038 0.00055 2.54974 R5 1.84843 -0.00020 0.00137 -0.00109 0.00028 1.84870 R6 2.60614 0.00019 -0.00009 0.00023 0.00014 2.60627 R7 2.56059 0.00016 -0.00054 0.00050 -0.00004 2.56054 R8 2.49868 -0.00007 -0.00076 0.00033 -0.00043 2.49825 R9 2.55155 0.00009 0.00079 -0.00048 0.00031 2.55185 R10 2.49632 -0.00009 0.00004 -0.00010 -0.00006 2.49626 R11 2.53391 0.00009 0.00056 -0.00018 0.00037 2.53428 R12 2.74956 -0.00001 -0.00052 0.00033 -0.00018 2.74937 R13 2.45775 -0.00002 -0.00044 0.00026 -0.00018 2.45756 R14 2.60319 0.00021 0.00003 0.00023 0.00026 2.60345 R15 2.18820 0.00013 -0.00019 0.00019 0.00000 2.18820 R16 2.04164 -0.00003 0.00018 -0.00021 -0.00003 2.04161 R17 2.04171 -0.00004 0.00016 -0.00018 -0.00002 2.04168 R18 2.86503 0.00012 0.00040 0.00006 0.00046 2.86549 R19 2.05461 -0.00005 0.00005 -0.00014 -0.00009 2.05452 R20 2.06643 -0.00011 0.00023 -0.00038 -0.00014 2.06629 R21 2.94546 0.00004 0.00015 0.00041 0.00056 2.94602 R22 2.77896 -0.00005 -0.00035 -0.00011 -0.00046 2.77849 R23 2.80220 -0.00011 -0.00048 -0.00020 -0.00069 2.80151 R24 2.78227 0.00001 -0.00005 -0.00029 -0.00034 2.78192 R25 2.98107 -0.00013 0.00077 -0.00038 0.00039 2.98146 R26 2.54398 0.00012 0.00034 -0.00000 0.00034 2.54432 R27 2.04654 -0.00001 0.00009 -0.00009 -0.00000 2.04654 R28 2.74770 0.00002 -0.00068 0.00012 -0.00056 2.74714 R29 2.54169 0.00011 0.00020 0.00034 0.00054 2.54224 R30 2.05686 0.00001 0.00030 -0.00013 0.00017 2.05703 R31 2.51749 -0.00007 0.00005 0.00020 0.00025 2.51774 R32 2.79221 0.00007 -0.00006 0.00020 0.00014 2.79235 R33 2.05129 -0.00004 0.00016 -0.00019 -0.00003 2.05127 R34 2.58545 0.00000 -0.00010 0.00010 -0.00000 2.58544 R35 2.04123 -0.00002 0.00018 -0.00016 0.00002 2.04125 R36 2.78757 0.00001 -0.00017 0.00015 -0.00002 2.78754 R37 2.64795 0.00010 -0.00024 0.00031 0.00007 2.64802 R38 2.64646 0.00023 0.00012 0.00029 0.00041 2.64686 R39 2.61872 -0.00010 -0.00028 0.00004 -0.00025 2.61847 R40 2.04961 -0.00005 0.00028 -0.00028 0.00000 2.04962 R41 2.64572 0.00013 0.00007 0.00016 0.00023 2.64595 R42 2.04862 -0.00001 0.00019 -0.00015 0.00005 2.04867 R43 2.64358 0.00009 -0.00001 0.00014 0.00013 2.64371 R44 2.71788 -0.00017 0.00009 -0.00036 -0.00028 2.71761 R45 2.62112 -0.00017 -0.00026 -0.00008 -0.00034 2.62078 R46 2.04890 0.00000 0.00023 -0.00015 0.00009 2.04898 R47 2.04753 -0.00005 0.00008 -0.00016 -0.00008 2.04744 A1 1.55352 0.00009 0.00011 0.00008 0.00019 1.55371 A2 1.87018 0.00000 -0.00060 0.00018 -0.00042 1.86976 A3 1.79467 0.00002 0.00154 -0.00117 0.00037 1.79504 A4 1.79495 -0.00003 0.00074 -0.00074 -0.00000 1.79495 A5 1.91210 0.00003 -0.00056 0.00049 -0.00008 1.91202 A6 2.09872 -0.00018 -0.00017 -0.00032 -0.00049 2.09823 A7 2.27233 0.00015 0.00075 -0.00017 0.00058 2.27291 A8 1.94942 -0.00001 0.00032 -0.00022 0.00010 1.94952 A9 1.99866 0.00002 -0.00118 0.00106 -0.00012 1.99855 A10 2.15937 0.00003 0.00051 -0.00031 0.00020 2.15957 A11 2.12515 -0.00005 0.00067 -0.00075 -0.00008 2.12507 A12 1.92437 -0.00004 -0.00054 0.00037 -0.00017 1.92420 A13 2.21651 0.00006 -0.00001 0.00014 0.00013 2.21663 A14 2.14230 -0.00002 0.00054 -0.00050 0.00004 2.14234 A15 1.92522 -0.00012 -0.00072 0.00003 -0.00070 1.92452 A16 1.88693 0.00006 0.00002 0.00032 0.00035 1.88727 A17 1.90421 0.00005 0.00016 0.00009 0.00024 1.90445 A18 1.96143 0.00008 0.00006 0.00044 0.00050 1.96193 A19 1.87516 -0.00004 -0.00007 -0.00056 -0.00062 1.87454 A20 1.91039 -0.00002 0.00056 -0.00034 0.00022 1.91061 A21 1.98118 -0.00010 -0.00096 0.00016 -0.00079 1.98040 A22 2.00723 -0.00007 -0.00020 -0.00016 -0.00036 2.00687 A23 2.00156 0.00001 0.00058 -0.00015 0.00043 2.00199 A24 2.11596 0.00017 0.00026 0.00007 0.00032 2.11628 A25 2.10568 0.00009 0.00068 0.00012 0.00081 2.10648 A26 2.03517 0.00000 -0.00110 0.00020 -0.00089 2.03428 A27 2.14929 0.00001 0.00004 -0.00017 -0.00013 2.14916 A28 1.94555 -0.00001 0.00088 -0.00021 0.00067 1.94622 A29 2.07496 -0.00001 -0.00019 0.00020 0.00000 2.07497 A30 2.10552 0.00002 -0.00005 0.00015 0.00010 2.10562 A31 2.09922 0.00011 -0.00016 0.00039 0.00023 2.09944 A32 2.08555 -0.00007 0.00030 -0.00035 -0.00005 2.08550 A33 2.09832 -0.00004 -0.00015 -0.00003 -0.00019 2.09813 A34 2.10993 0.00008 0.00052 -0.00018 0.00033 2.11026 A35 2.07360 0.00004 -0.00017 0.00018 0.00001 2.07361 A36 2.08256 -0.00013 -0.00038 -0.00009 -0.00046 2.08210 A37 2.01411 0.00000 0.00173 -0.00041 0.00132 2.01542 A38 2.06672 -0.00003 -0.00091 0.00012 -0.00079 2.06593 A39 2.18238 0.00003 -0.00049 0.00019 -0.00030 2.18207 A40 2.15784 0.00001 -0.00156 0.00007 -0.00149 2.15635 A41 2.06282 -0.00002 -0.00043 -0.00021 -0.00063 2.06219 A42 2.13040 0.00001 -0.00043 -0.00001 -0.00044 2.12996 A43 2.08062 0.00001 0.00102 0.00026 0.00129 2.08190 A44 2.18345 -0.00002 -0.00015 0.00035 0.00021 2.18366 A45 2.03332 -0.00001 0.00058 -0.00069 -0.00011 2.03321 A46 2.12999 -0.00012 -0.00039 -0.00032 -0.00071 2.12929 A47 1.93601 0.00007 -0.00009 0.00012 0.00003 1.93603 A48 1.94852 0.00002 -0.00004 0.00023 0.00019 1.94871 A49 1.99305 -0.00007 -0.00015 -0.00003 -0.00018 1.99287 A50 2.19290 -0.00002 -0.00010 -0.00001 -0.00011 2.19279 A51 2.09717 0.00009 0.00025 0.00004 0.00029 2.09745 A52 1.93205 -0.00006 -0.00018 -0.00000 -0.00019 1.93186 A53 2.10037 0.00008 0.00075 -0.00019 0.00055 2.10092 A54 2.25076 -0.00002 -0.00057 0.00020 -0.00037 2.25039 A55 1.99666 0.00004 -0.00010 0.00018 0.00009 1.99675 A56 2.07856 0.00003 -0.00012 0.00013 0.00001 2.07857 A57 2.20793 -0.00007 0.00022 -0.00032 -0.00010 2.20784 A58 2.11655 -0.00008 0.00025 -0.00037 -0.00012 2.11643 A59 2.08738 0.00003 -0.00019 0.00019 -0.00000 2.08738 A60 2.07926 0.00004 -0.00006 0.00018 0.00012 2.07937 A61 2.10658 -0.00003 0.00006 -0.00013 -0.00007 2.10651 A62 2.10058 0.00004 -0.00036 0.00035 -0.00001 2.10057 A63 2.07599 -0.00000 0.00030 -0.00022 0.00008 2.07607 A64 2.08725 -0.00004 0.00035 -0.00035 -0.00000 2.08725 A65 2.10246 -0.00001 0.00030 -0.00025 0.00005 2.10252 A66 2.09346 0.00005 -0.00065 0.00059 -0.00005 2.09341 A67 2.09968 0.00010 -0.00067 0.00070 0.00003 2.09971 A68 2.09114 -0.00006 0.00024 -0.00031 -0.00007 2.09106 A69 2.09236 -0.00005 0.00044 -0.00039 0.00004 2.09241 A70 2.08758 -0.00005 0.00057 -0.00052 0.00005 2.08763 A71 2.09306 0.00005 -0.00071 0.00061 -0.00010 2.09296 A72 2.10255 0.00001 0.00014 -0.00009 0.00005 2.10260 A73 2.10600 -0.00002 -0.00024 0.00011 -0.00013 2.10587 A74 2.07820 0.00003 -0.00044 0.00040 -0.00004 2.07816 A75 2.09898 -0.00002 0.00068 -0.00051 0.00017 2.09915 A76 3.14174 -0.00001 -0.00150 0.00074 -0.00076 3.14098 A77 3.14162 -0.00000 0.00007 -0.00034 -0.00027 3.14135 D1 0.00909 -0.00001 0.00002 -0.00048 -0.00046 0.00863 D2 3.13822 -0.00001 -0.00017 -0.00058 -0.00074 3.13747 D3 -0.01034 0.00001 0.00004 0.00044 0.00048 -0.00986 D4 3.12715 0.00001 -0.00006 0.00024 0.00018 3.12733 D5 -0.89695 -0.00002 -0.00347 0.00092 -0.00255 -0.89951 D6 1.64749 0.00004 -0.00469 0.00105 -0.00364 1.64384 D7 2.86833 -0.00004 -0.00417 0.00069 -0.00348 2.86485 D8 -0.00714 0.00003 -0.00020 0.00115 0.00095 -0.00619 D9 3.13460 -0.00000 0.00036 -0.00040 -0.00004 3.13456 D10 0.00601 -0.00002 -0.00006 -0.00073 -0.00079 0.00521 D11 -3.13008 -0.00003 0.00197 -0.00213 -0.00016 -3.13024 D12 -0.00112 0.00000 -0.00039 0.00055 0.00016 -0.00096 D13 3.13293 0.00002 0.00070 0.00078 0.00148 3.13441 D14 0.00522 -0.00002 0.00036 -0.00107 -0.00070 0.00452 D15 -3.13651 0.00001 -0.00018 0.00044 0.00026 -3.13625 D16 -0.00328 0.00001 0.00030 0.00013 0.00043 -0.00285 D17 3.13309 0.00002 -0.00163 0.00145 -0.00018 3.13291 D18 -3.13634 -0.00001 -0.00093 -0.00013 -0.00106 -3.13741 D19 0.00002 -0.00000 -0.00286 0.00119 -0.00167 -0.00165 D20 -0.82411 0.00003 0.00103 0.00017 0.00120 -0.82292 D21 -2.97514 -0.00003 0.00140 -0.00061 0.00079 -2.97435 D22 1.23182 -0.00006 0.00062 -0.00044 0.00018 1.23200 D23 2.30818 0.00006 0.00237 0.00046 0.00283 2.31100 D24 0.15715 -0.00000 0.00274 -0.00032 0.00241 0.15956 D25 -1.91908 -0.00004 0.00196 -0.00015 0.00181 -1.91727 D26 -0.00511 0.00001 -0.00007 0.00039 0.00031 -0.00480 D27 -3.13499 0.00001 0.00010 0.00047 0.00058 -3.13441 D28 -0.00320 -0.00000 0.00010 -0.00003 0.00007 -0.00313 D29 -3.13752 -0.00000 -0.00016 0.00000 -0.00016 -3.13768 D30 1.20237 -0.00004 0.00225 -0.00025 0.00201 1.20438 D31 -1.30074 0.00001 0.00376 -0.00030 0.00347 -1.29728 D32 -2.60393 -0.00005 0.00290 -0.00010 0.00279 -2.60114 D33 -2.97381 0.00000 0.00182 0.00048 0.00230 -2.97151 D34 0.80626 0.00004 0.00333 0.00043 0.00376 0.81003 D35 -0.49693 -0.00001 0.00246 0.00063 0.00309 -0.49384 D36 -0.87137 0.00000 0.00250 -0.00004 0.00247 -0.86890 D37 2.90870 0.00004 0.00402 -0.00009 0.00393 2.91263 D38 1.60551 -0.00001 0.00315 0.00011 0.00326 1.60877 D39 -0.03744 0.00003 0.00061 -0.00031 0.00030 -0.03713 D40 -2.56277 0.00004 0.00065 0.00007 0.00072 -2.56205 D41 2.45689 -0.00002 -0.00117 -0.00015 -0.00132 2.45557 D42 -0.06845 -0.00001 -0.00113 0.00023 -0.00090 -0.06934 D43 0.07286 -0.00001 -0.00011 -0.00016 -0.00028 0.07258 D44 2.66761 -0.00001 0.00075 -0.00037 0.00038 2.66799 D45 -2.39682 0.00004 -0.00022 -0.00042 -0.00065 -2.39747 D46 0.19793 0.00004 0.00064 -0.00063 0.00001 0.19794 D47 -2.88699 0.00002 0.00315 0.00071 0.00385 -2.88314 D48 0.27001 0.00002 0.00413 0.00024 0.00437 0.27437 D49 -0.29229 0.00002 0.00291 0.00037 0.00328 -0.28901 D50 2.86471 0.00002 0.00390 -0.00011 0.00379 2.86850 D51 2.28030 0.00002 0.00396 0.00064 0.00459 2.28489 D52 -0.84589 0.00003 0.00494 0.00016 0.00510 -0.84079 D53 0.08780 -0.00005 -0.00495 -0.00112 -0.00607 0.08173 D54 3.08600 -0.00004 -0.00364 -0.00085 -0.00450 3.08151 D55 -2.46505 -0.00004 -0.00431 -0.00089 -0.00520 -2.47025 D56 0.53315 -0.00003 -0.00300 -0.00061 -0.00362 0.52953 D57 1.25686 -0.00004 -0.00533 -0.00118 -0.00650 1.25036 D58 -2.02812 -0.00003 -0.00402 -0.00090 -0.00493 -2.03305 D59 -0.19920 -0.00003 -0.00132 -0.00052 -0.00184 -0.20103 D60 -2.55254 -0.00003 -0.00070 -0.00067 -0.00137 -2.55391 D61 2.32029 -0.00004 0.00012 -0.00034 -0.00022 2.32007 D62 -0.03305 -0.00003 0.00074 -0.00049 0.00025 -0.03280 D63 3.13606 -0.00001 -0.00075 0.00011 -0.00063 3.13544 D64 -0.20549 -0.00001 -0.00092 -0.00041 -0.00132 -0.20681 D65 -0.02105 -0.00001 -0.00173 0.00059 -0.00114 -0.02219 D66 2.92058 -0.00002 -0.00190 0.00007 -0.00183 2.91875 D67 -2.83152 0.00002 -0.00056 -0.00004 -0.00060 -2.83212 D68 0.51263 0.00000 -0.00216 0.00047 -0.00168 0.51095 D69 0.50586 0.00002 -0.00047 0.00051 0.00004 0.50590 D70 -2.43318 0.00000 -0.00207 0.00102 -0.00104 -2.43422 D71 -0.26737 -0.00007 0.00012 -0.00085 -0.00072 -0.26809 D72 2.65639 -0.00006 0.00181 -0.00142 0.00040 2.65679 D73 2.73064 0.00006 0.00306 0.00115 0.00420 2.73483 D74 -0.26179 0.00005 0.00170 0.00087 0.00257 -0.25922 D75 -0.12375 0.00000 0.00375 -0.00042 0.00333 -0.12042 D76 3.00469 0.00000 0.00355 -0.00052 0.00303 3.00772 D77 1.19377 0.00000 0.00340 -0.00008 0.00332 1.19709 D78 -1.96097 -0.00000 0.00320 -0.00018 0.00302 -1.95795 D79 -2.74099 0.00001 0.00275 0.00003 0.00278 -2.73821 D80 0.38745 0.00001 0.00255 -0.00007 0.00248 0.38993 D81 0.00999 -0.00001 -0.00009 -0.00033 -0.00042 0.00957 D82 -3.13952 -0.00001 0.00020 -0.00037 -0.00017 -3.13969 D83 -3.12704 -0.00000 0.00001 -0.00011 -0.00009 -3.12714 D84 0.00664 0.00000 0.00030 -0.00015 0.00016 0.00680 D85 -3.01712 -0.00000 -0.00038 -0.00024 -0.00061 -3.01773 D86 0.12547 -0.00000 -0.00017 -0.00043 -0.00060 0.12487 D87 0.13272 -0.00001 -0.00068 -0.00020 -0.00088 0.13185 D88 -3.00788 -0.00001 -0.00047 -0.00039 -0.00087 -3.00874 D89 -3.13341 -0.00000 0.00004 -0.00005 -0.00001 -3.13342 D90 0.01714 -0.00000 0.00002 -0.00017 -0.00015 0.01699 D91 0.00719 0.00000 -0.00017 0.00014 -0.00002 0.00717 D92 -3.12544 -0.00000 -0.00018 0.00002 -0.00016 -3.12561 D93 3.13494 0.00000 -0.00008 0.00010 0.00002 3.13496 D94 -0.00524 0.00000 -0.00015 0.00012 -0.00003 -0.00527 D95 -0.00568 -0.00000 0.00013 -0.00010 0.00003 -0.00565 D96 3.13733 -0.00000 0.00006 -0.00007 -0.00002 3.13731 D97 -0.00371 -0.00000 0.00012 -0.00010 0.00002 -0.00369 D98 -3.14093 -0.00000 0.00006 -0.00009 -0.00004 -3.14097 D99 3.12905 0.00000 0.00014 0.00002 0.00016 3.12921 D100 -0.00817 0.00000 0.00007 0.00003 0.00010 -0.00807 D101 -0.00136 -0.00000 -0.00003 0.00000 -0.00003 -0.00139 D102 -3.14062 0.00000 -0.00010 0.00008 -0.00002 -3.14064 D103 3.13589 0.00000 0.00003 -0.00000 0.00003 3.13592 D104 -0.00338 0.00000 -0.00003 0.00008 0.00004 -0.00334 D105 0.00284 0.00000 -0.00001 0.00004 0.00004 0.00288 D106 -3.14007 0.00000 -0.00008 0.00007 -0.00001 -3.14008 D107 -3.14108 -0.00000 0.00006 -0.00004 0.00002 -3.14105 D108 -0.00081 -0.00000 -0.00001 -0.00001 -0.00002 -0.00083 D109 0.00072 -0.00000 -0.00004 0.00000 -0.00004 0.00068 D110 3.14088 -0.00000 0.00003 -0.00002 0.00001 3.14089 D111 -3.13954 -0.00000 0.00003 -0.00003 0.00001 -3.13953 D112 0.00062 0.00000 0.00010 -0.00005 0.00006 0.00068 Item Value Threshold Converged? Maximum Force 0.000233 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.023844 0.000006 NO RMS Displacement 0.004169 0.000004 NO Predicted change in Energy=-2.661683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.621584 5.310063 7.285188 2 9 0 -1.116253 7.945412 3.848492 3 9 0 3.887947 9.615900 3.863535 4 8 0 3.107945 5.624773 4.900629 5 1 0 3.252205 5.387538 3.962566 6 7 0 5.276409 7.440747 0.954896 7 7 0 4.353145 6.046243 2.461160 8 7 0 4.956388 7.080337 3.085885 9 7 0 2.050141 7.542868 8.476757 10 7 0 -0.380577 9.404909 15.451911 11 6 0 4.568996 6.308137 1.184538 12 6 0 5.498417 7.900991 2.174163 13 6 0 4.937081 7.170679 4.537855 14 6 0 3.534845 6.926412 5.060726 15 6 0 2.419852 8.006989 4.921018 16 6 0 1.060598 7.517607 4.588259 17 6 0 0.115843 8.375873 4.159780 18 6 0 0.350841 9.806132 4.271340 19 6 0 1.639816 10.186975 4.213724 20 6 0 2.663179 9.346746 4.361542 21 6 0 3.069359 7.578583 6.293538 22 6 0 2.285315 6.920619 7.359275 23 6 0 0.987454 5.530546 8.862485 24 6 0 1.314700 6.767715 9.346407 25 6 0 0.950491 7.318404 10.665508 26 6 0 0.333228 6.523180 11.640272 27 6 0 -0.012588 7.055179 12.872090 28 6 0 0.262217 8.400532 13.145946 29 6 0 0.883530 9.204132 12.183980 30 6 0 1.223638 8.661580 10.953804 31 6 0 -0.093606 8.957229 14.423285 32 1 0 4.202612 5.660405 0.401328 33 1 0 6.028231 8.803679 2.442012 34 1 0 0.828638 6.466396 4.706580 35 1 0 -0.475700 10.443540 4.580290 36 1 0 3.697392 8.370597 6.689218 37 1 0 0.413509 4.746828 9.334898 38 1 0 0.126092 5.476886 11.443440 39 1 0 -0.489486 6.436407 13.623740 40 1 0 1.094674 10.244803 12.403232 41 1 0 1.704571 9.274370 10.200757 42 1 0 5.320766 8.147668 4.821212 43 1 0 5.581561 6.391391 4.953735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.123641 0.000000 3 F 5.948474 5.275677 0.000000 4 O 2.827442 4.933173 4.196792 0.000000 5 H 3.701992 5.063512 4.277034 0.978291 0.000000 6 N 7.613814 7.035176 3.888354 4.854772 4.166431 7 N 5.592373 5.953641 3.863355 2.771132 1.974888 8 N 5.647029 6.181172 2.859263 2.971314 2.557025 9 N 2.566888 5.622181 5.381153 4.193653 5.144737 10 N 9.352634 11.717964 12.351327 11.738345 12.702024 11 C 6.848454 6.488403 4.310702 4.051048 3.209187 12 C 6.918477 6.823431 2.896292 4.281255 3.815927 13 C 4.690656 6.141521 2.744904 2.422225 2.519793 14 C 3.349833 4.913306 2.965012 1.379181 1.911537 15 C 3.674227 3.695692 2.421192 2.479685 2.910835 16 C 3.530069 2.338579 3.594712 2.805713 3.119588 17 C 4.629755 1.341736 3.981733 4.131596 4.336567 18 C 5.559920 2.406957 3.565615 5.047909 5.295019 19 C 5.763549 3.571262 2.345816 4.841583 5.069267 20 C 5.091899 4.063380 1.349263 3.787019 4.022618 21 C 2.868032 4.861291 3.275006 2.399804 3.204300 22 C 1.743536 4.994643 4.696081 2.898427 3.850045 23 C 1.714235 5.949561 7.077604 4.494626 5.399885 24 C 2.543138 6.125648 6.692955 4.928182 5.885963 25 C 3.988780 7.150963 7.757189 6.384107 7.345445 26 C 4.700880 8.052054 9.092777 7.343635 8.292001 27 C 6.076958 9.134326 10.145222 8.679168 9.634288 28 C 6.763680 9.410099 10.039233 9.153592 10.116948 29 C 6.301322 8.663941 8.855839 8.414691 9.368493 30 C 4.984955 7.514882 7.634212 7.029491 7.981970 31 C 8.197325 10.672199 11.304643 10.584714 11.548324 32 H 7.360161 6.737545 5.266102 4.630689 3.695963 33 H 7.421606 7.332016 2.694670 4.967727 4.657083 34 H 2.935147 2.589673 4.470959 2.437462 2.755207 35 H 6.169900 2.680761 4.498904 6.013788 6.312053 36 H 3.745801 5.605505 3.093797 3.329572 4.065890 37 H 2.444993 6.532362 8.106503 5.262462 6.109882 38 H 4.422147 8.082096 9.420083 7.191779 8.108270 39 H 6.775139 9.910873 11.159422 9.470634 10.413388 40 H 7.129072 9.130113 9.006904 9.038085 9.974608 41 H 4.921703 7.076330 6.711495 6.586378 7.511169 42 H 5.273246 6.513240 2.264028 3.356767 3.554509 43 H 4.720843 6.963997 3.801885 2.590232 2.723239 6 7 8 9 10 6 N 0.000000 7 N 2.250753 0.000000 8 N 2.184817 1.350383 0.000000 9 N 8.185208 6.612951 6.141800 0.000000 10 N 15.685116 14.228435 13.667678 7.617635 0.000000 11 C 1.354981 1.320963 2.088417 7.813171 15.415777 12 C 1.322015 2.198659 1.341083 7.193160 14.598730 13 C 3.609110 2.432694 1.454906 4.897744 12.344468 14 C 4.489480 2.863924 2.438130 3.775398 11.377618 15 C 4.920434 3.692296 3.265029 3.604910 10.986186 16 C 5.565994 4.186923 4.198275 4.012511 11.120154 17 C 6.146315 5.125155 5.124700 4.803300 11.349783 18 C 6.391797 5.782037 5.481453 5.069074 11.211651 19 C 5.602369 5.251599 4.682186 5.033201 11.445106 20 C 4.697557 4.166624 3.467379 4.534841 11.500614 21 C 5.778509 4.322418 3.754753 2.409673 9.955567 22 C 7.087542 5.388135 5.042024 1.300487 8.875214 23 C 9.196411 7.250572 7.177980 2.308144 7.765483 24 C 9.304062 7.560377 7.249397 1.377689 6.863376 25 C 10.631299 8.972613 8.576396 2.459725 5.388404 26 C 11.809074 10.032114 9.739691 3.741041 4.831404 27 C 13.043836 11.334242 10.975480 4.879717 3.508863 28 C 13.216846 11.680883 11.179579 5.072828 2.596041 29 C 12.186027 10.795542 10.191860 4.226616 3.509651 30 C 10.857880 9.421190 8.850871 2.840843 4.833115 31 C 14.578556 13.089686 12.552363 6.477443 1.157946 32 H 2.151533 2.101056 3.129094 8.566758 16.172414 33 H 2.152751 3.226412 2.129161 7.337097 14.515225 34 H 5.899759 4.200070 4.476818 4.106713 11.205319 35 H 7.432833 6.866198 6.561400 5.475054 10.921535 36 H 6.019997 4.869200 4.029125 2.567852 9.720309 37 H 10.056313 8.028542 8.070513 3.351539 7.729562 38 H 11.848716 9.943516 9.785272 4.095297 5.635061 39 H 13.955424 12.174009 11.879334 5.845117 3.487990 40 H 12.506560 11.273435 10.570697 4.861129 3.489446 41 H 10.079987 8.794152 8.124623 2.467730 5.651504 42 H 3.930663 3.304864 2.069620 4.942244 12.128385 43 H 4.145477 2.800190 2.086708 5.119425 12.443476 11 12 13 14 15 11 C 0.000000 12 C 2.092932 0.000000 13 C 3.481983 2.536828 0.000000 14 C 4.059134 3.624592 1.516353 0.000000 15 C 4.633163 4.127228 2.680051 1.558966 0.000000 16 C 5.035572 5.066466 3.892303 2.587399 1.482495 17 C 5.740921 5.756761 4.983952 3.821285 2.454387 18 C 6.289447 5.875819 5.296248 4.365066 2.817766 19 C 5.727255 4.926899 4.480520 3.865206 2.420963 20 C 4.791517 3.861788 3.152298 2.665835 1.472131 21 C 5.474014 4.793070 2.595611 1.470316 1.577720 22 C 6.611937 6.178232 3.880053 2.616235 2.672714 23 C 8.507818 8.408415 6.082106 4.784455 4.870287 24 C 8.798736 8.380267 6.033755 4.829212 4.726651 25 C 10.198187 9.650180 7.311830 6.184345 5.969283 26 C 11.283189 10.871282 8.488760 7.328258 7.190554 27 C 12.575685 12.063673 9.693917 8.580108 8.369125 28 C 12.884166 12.167471 9.872493 8.846123 8.512327 29 C 11.956470 11.099180 8.889850 7.934622 7.519579 30 C 10.590972 9.794608 7.561538 6.563601 6.184977 31 C 14.283626 13.506567 11.234825 10.244383 9.874893 32 H 1.080375 3.137240 4.464440 4.874287 5.395580 33 H 3.152513 1.080413 2.872256 4.074159 4.449785 34 H 5.140049 5.502548 4.171784 2.767777 2.225167 35 H 7.354023 6.924166 6.325474 5.355883 3.799618 36 H 5.942637 4.883640 2.757716 2.182677 2.211527 37 H 9.280847 9.331728 7.024911 5.723798 5.842636 38 H 11.210506 10.984428 8.584967 7.379685 7.362387 39 H 13.429015 13.003569 10.608491 9.474204 9.309584 40 H 12.386579 11.380697 9.277849 8.418939 7.921328 41 H 9.914417 8.983632 6.851503 5.939926 5.476635 42 H 4.144205 2.664447 1.087204 2.176774 2.906038 43 H 3.903724 3.164147 1.093435 2.118193 3.550723 16 17 18 19 20 16 C 0.000000 17 C 1.346395 0.000000 18 C 2.416927 1.453723 0.000000 19 C 2.757044 2.367592 1.345294 0.000000 20 C 2.442419 2.733536 2.359254 1.332331 0.000000 21 C 2.635680 3.729859 4.054824 3.629452 2.650281 22 C 3.087856 4.130514 4.647980 4.580419 3.874955 23 C 4.714103 5.565162 6.305912 6.612026 6.134323 24 C 4.823575 5.560983 5.993105 6.175878 5.772233 25 C 6.081510 6.643747 6.887217 7.094321 6.840136 26 C 7.158830 7.709572 8.067171 8.383566 8.147460 27 C 8.365848 8.812779 9.037296 9.354458 9.210887 28 C 8.640080 8.987392 8.985667 9.212695 9.155637 29 C 7.782718 8.103280 7.953367 8.066160 8.023592 30 C 6.469577 6.889674 6.835723 6.923057 6.782305 31 C 10.006620 10.282090 10.197067 10.428431 10.439840 32 H 5.554443 6.180729 6.855667 6.449195 5.625145 33 H 5.562169 6.171716 6.048479 4.930584 3.911916 34 H 1.082983 2.110254 3.401700 3.839743 3.432347 35 H 3.304748 2.191346 1.088536 2.162315 3.332172 36 H 3.477686 4.384699 4.371075 3.696068 2.727735 37 H 5.534123 6.327750 7.158219 7.571357 7.138244 38 H 7.213276 7.839384 8.380448 8.760428 8.459664 39 H 9.231017 9.679592 9.976402 10.351284 10.207727 40 H 8.277231 8.509143 8.177615 8.207836 8.242299 41 H 5.916168 6.310686 6.105190 6.056534 5.917821 42 H 4.312803 5.251742 5.268113 4.251730 2.951585 43 H 4.673440 5.868783 6.283833 5.521905 4.195447 21 22 23 24 25 21 C 0.000000 22 C 1.477646 0.000000 23 C 3.889508 2.424126 0.000000 24 C 3.613356 2.216791 1.368158 0.000000 25 C 4.865328 3.587640 2.539428 1.475105 0.000000 26 C 6.098185 4.721815 3.021495 2.506971 1.401271 27 C 7.283522 5.974076 4.404715 3.778196 2.421944 28 C 7.450580 6.306237 5.206806 4.267354 2.792364 29 C 6.489805 5.518805 4.953621 3.764818 2.422026 30 C 5.128124 4.132644 3.772635 2.485708 1.400659 31 C 8.831636 7.727049 6.620675 5.705435 4.230458 32 H 6.299350 7.326472 9.052363 9.464703 10.893973 33 H 5.008995 6.460249 8.794618 8.604254 9.778311 34 H 2.962469 3.060231 4.262931 4.674937 6.020763 35 H 4.869357 5.268485 6.679485 6.279577 6.987873 36 H 1.085484 2.131989 4.486952 3.912429 4.946054 37 H 4.931759 3.483118 1.080186 2.212750 2.944806 38 H 6.292968 4.840146 2.721425 2.734333 2.162407 39 H 8.228111 6.868588 5.066703 4.654077 3.406257 40 H 6.952443 6.157055 5.896830 4.634947 3.406506 41 H 4.472661 3.735160 4.039981 2.676795 2.147191 42 H 2.749624 4.142629 6.477562 6.199211 7.344574 43 H 3.084746 4.114845 6.093046 6.135413 7.411512 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407602 1.400175 0.000000 29 C 2.790332 2.427863 1.398992 0.000000 30 C 2.415952 2.790806 2.407895 1.386855 0.000000 31 C 3.721820 2.455721 1.438095 2.455655 3.722880 32 H 11.917650 13.237568 13.618381 12.743830 11.368205 33 H 11.056298 12.179296 12.164853 11.024257 9.775219 34 H 6.951600 8.229816 8.676671 7.963022 6.633451 35 H 8.115844 8.969359 8.836790 7.823026 6.832628 36 H 6.264462 7.329541 7.313731 6.229367 4.938707 37 H 2.911464 4.245205 5.281717 5.310908 4.313056 38 H 1.084611 2.133373 3.385966 3.874852 3.403914 39 H 2.149077 1.084107 2.156649 3.408575 3.874887 40 H 3.874582 3.408747 2.155445 1.084274 2.150364 41 H 3.394382 3.874205 3.393835 2.147607 1.083461 42 H 8.603143 9.718787 9.744437 8.661151 7.393189 43 H 8.501303 9.717791 9.972181 9.069700 7.755391 31 32 33 34 35 31 C 0.000000 32 H 15.031361 0.000000 33 H 13.455533 4.168627 0.000000 34 H 10.073189 5.528880 6.134079 0.000000 35 H 9.961911 7.888517 7.040064 4.187472 0.000000 36 H 8.633168 6.865708 4.864065 3.973233 5.114623 37 H 6.623921 9.746825 9.772155 4.954853 7.473253 38 H 4.586996 11.771998 11.266255 6.845289 8.493093 39 H 2.674049 14.051695 13.157342 9.014105 9.891476 40 H 2.674037 13.218233 11.209046 8.578204 7.981478 41 H 4.600409 10.739169 8.894588 6.232010 6.140862 42 H 11.053082 5.193469 2.567382 4.797815 6.239238 43 H 11.334171 4.812509 3.511040 4.759935 7.297245 36 37 38 39 40 36 H 0.000000 37 H 5.560145 0.000000 38 H 6.612895 2.249787 0.000000 39 H 8.328183 4.697259 2.460351 0.000000 40 H 6.552613 6.332961 4.959071 4.301521 0.000000 41 H 4.137517 4.786981 4.296131 4.958299 2.482863 42 H 2.484851 7.484667 8.830154 10.685127 8.929997 43 H 3.237167 6.971940 8.527294 10.584358 9.511885 41 42 43 41 H 0.000000 42 H 6.579196 0.000000 43 H 7.132592 1.780474 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275180 0.0637850 0.0618668 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2777584816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.005751 -0.001975 0.001236 Rot= 1.000000 0.000033 0.000037 -0.000150 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1795 1305. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2877 1788. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320446 A.U. after 10 cycles NFock= 10 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 -0.000033719 -0.000102520 0.000025163 2 9 0.000003245 -0.000028770 -0.000005490 3 9 -0.000009585 -0.000011304 0.000086840 4 8 -0.000015100 -0.000178115 -0.000275121 5 1 -0.000032313 0.000060200 0.000289720 6 7 0.000131696 0.000079770 -0.000205539 7 7 0.000095872 -0.000031370 -0.000033297 8 7 0.000017664 0.000067041 -0.000109083 9 7 0.000035547 0.000079328 0.000003063 10 7 -0.000017593 0.000071421 0.000119909 11 6 -0.000137922 -0.000076981 0.000112314 12 6 -0.000086911 0.000018901 0.000094840 13 6 0.000052583 0.000002356 0.000009488 14 6 0.000125354 0.000168606 0.000013119 15 6 -0.000114474 -0.000081407 0.000209982 16 6 0.000078445 0.000111667 0.000022003 17 6 -0.000062384 -0.000045620 -0.000090654 18 6 -0.000079717 0.000099967 0.000092990 19 6 0.000100145 -0.000089803 -0.000170839 20 6 -0.000017888 0.000081937 -0.000002614 21 6 -0.000044144 -0.000018390 -0.000155170 22 6 0.000004470 0.000070553 0.000014779 23 6 -0.000009387 -0.000033453 -0.000037026 24 6 -0.000017944 -0.000049255 0.000026649 25 6 0.000003275 0.000017310 -0.000023745 26 6 -0.000015104 -0.000109859 -0.000034320 27 6 -0.000060527 -0.000029393 0.000134853 28 6 0.000018219 -0.000000974 -0.000027813 29 6 0.000029956 0.000133174 0.000021850 30 6 0.000013921 0.000021415 0.000004467 31 6 0.000022097 -0.000133498 -0.000180199 32 1 0.000001902 0.000008949 0.000028214 33 1 0.000004232 -0.000046895 0.000035305 34 1 0.000005571 0.000012974 0.000015005 35 1 0.000022474 -0.000023492 0.000038074 36 1 0.000010926 -0.000027744 -0.000036007 37 1 0.000016897 0.000021265 -0.000016660 38 1 -0.000001437 0.000046984 0.000027634 39 1 0.000012990 -0.000008041 -0.000037564 40 1 0.000004729 -0.000028519 -0.000023202 41 1 -0.000013340 0.000003159 0.000035101 42 1 0.000028331 -0.000047412 0.000015520 43 1 -0.000071050 0.000025837 -0.000012536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289720 RMS 0.000078253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297923 RMS 0.000040600 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.98D-06 DEPred=-2.66D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.3681D-01 6.9514D-02 Trust test= 1.12D+00 RLast= 2.32D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00243 0.00867 0.01048 0.01101 0.01130 Eigenvalues --- 0.01440 0.01557 0.01579 0.01617 0.01697 Eigenvalues --- 0.01785 0.01791 0.01847 0.01921 0.02052 Eigenvalues --- 0.02091 0.02100 0.02110 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02324 0.02355 0.02381 0.02476 0.02502 Eigenvalues --- 0.02521 0.02596 0.02633 0.02838 0.02921 Eigenvalues --- 0.03456 0.04708 0.05660 0.05785 0.06724 Eigenvalues --- 0.07922 0.09147 0.09328 0.11391 0.12720 Eigenvalues --- 0.13565 0.15706 0.15839 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16025 0.16166 Eigenvalues --- 0.16345 0.17897 0.18136 0.20557 0.21024 Eigenvalues --- 0.22021 0.22499 0.23011 0.23115 0.23306 Eigenvalues --- 0.23869 0.24239 0.24429 0.24587 0.24644 Eigenvalues --- 0.24990 0.25004 0.25183 0.25797 0.26187 Eigenvalues --- 0.29512 0.30158 0.30279 0.31265 0.32937 Eigenvalues --- 0.33188 0.33479 0.34225 0.34429 0.35013 Eigenvalues --- 0.35056 0.35109 0.35227 0.35282 0.35317 Eigenvalues --- 0.35395 0.35437 0.35546 0.35578 0.35665 Eigenvalues --- 0.35917 0.35952 0.36529 0.39844 0.41865 Eigenvalues --- 0.42492 0.43199 0.44868 0.45866 0.46355 Eigenvalues --- 0.46682 0.47858 0.47994 0.48535 0.49123 Eigenvalues --- 0.50089 0.51441 0.52008 0.54002 0.54640 Eigenvalues --- 0.55156 0.56851 0.58022 0.59737 0.61318 Eigenvalues --- 0.62830 0.65687 1.30317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.83963135D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21686 0.30786 -0.49788 -0.08347 -0.06976 RFO-DIIS coefs: 0.04667 0.02929 0.05075 -0.00031 Iteration 1 RMS(Cart)= 0.00177521 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29481 0.00009 0.00009 0.00017 0.00026 3.29507 R2 3.23943 -0.00004 0.00013 -0.00017 -0.00003 3.23940 R3 2.53551 0.00001 -0.00071 0.00039 -0.00032 2.53519 R4 2.54974 -0.00004 0.00066 -0.00040 0.00027 2.55000 R5 1.84870 -0.00030 0.00062 -0.00071 -0.00009 1.84861 R6 2.60627 0.00013 0.00018 0.00005 0.00023 2.60651 R7 2.56054 0.00014 -0.00018 0.00029 0.00011 2.56065 R8 2.49825 0.00012 -0.00047 0.00035 -0.00012 2.49813 R9 2.55185 -0.00003 0.00065 -0.00046 0.00019 2.55205 R10 2.49626 -0.00006 -0.00007 -0.00002 -0.00009 2.49617 R11 2.53428 -0.00005 0.00040 -0.00027 0.00014 2.53442 R12 2.74937 0.00007 -0.00025 0.00019 -0.00006 2.74932 R13 2.45756 0.00004 -0.00028 0.00020 -0.00008 2.45748 R14 2.60345 0.00007 0.00031 -0.00011 0.00019 2.60365 R15 2.18820 0.00014 -0.00006 0.00011 0.00004 2.18824 R16 2.04161 -0.00003 0.00007 -0.00009 -0.00002 2.04159 R17 2.04168 -0.00003 0.00004 -0.00007 -0.00003 2.04165 R18 2.86549 0.00006 0.00051 -0.00023 0.00028 2.86577 R19 2.05452 -0.00003 -0.00001 -0.00007 -0.00007 2.05444 R20 2.06629 -0.00006 -0.00005 -0.00008 -0.00013 2.06616 R21 2.94602 0.00005 -0.00033 0.00055 0.00021 2.94623 R22 2.77849 -0.00004 -0.00023 0.00003 -0.00020 2.77830 R23 2.80151 -0.00007 -0.00024 -0.00010 -0.00034 2.80116 R24 2.78192 0.00000 0.00012 -0.00012 -0.00000 2.78192 R25 2.98146 -0.00010 0.00006 -0.00021 -0.00015 2.98131 R26 2.54432 0.00002 0.00028 -0.00012 0.00016 2.54448 R27 2.04654 -0.00001 0.00004 -0.00004 -0.00000 2.04654 R28 2.74714 0.00005 -0.00017 0.00004 -0.00012 2.74701 R29 2.54224 0.00007 -0.00000 0.00020 0.00019 2.54243 R30 2.05703 -0.00002 0.00018 -0.00012 0.00005 2.05709 R31 2.51774 -0.00004 -0.00021 0.00017 -0.00004 2.51770 R32 2.79235 0.00003 0.00003 0.00007 0.00010 2.79245 R33 2.05127 -0.00003 0.00002 -0.00006 -0.00003 2.05124 R34 2.58544 0.00002 -0.00007 0.00007 0.00000 2.58545 R35 2.04125 -0.00003 0.00010 -0.00012 -0.00002 2.04123 R36 2.78754 0.00002 -0.00009 0.00009 -0.00000 2.78754 R37 2.64802 0.00006 -0.00002 0.00009 0.00007 2.64809 R38 2.64686 0.00006 0.00038 -0.00014 0.00024 2.64710 R39 2.61847 0.00003 -0.00031 0.00023 -0.00009 2.61839 R40 2.04962 -0.00005 0.00011 -0.00016 -0.00005 2.04957 R41 2.64595 0.00002 0.00022 -0.00010 0.00012 2.64607 R42 2.04867 -0.00003 0.00010 -0.00011 -0.00001 2.04866 R43 2.64371 0.00004 0.00011 -0.00001 0.00010 2.64381 R44 2.71761 -0.00008 -0.00019 -0.00002 -0.00020 2.71740 R45 2.62078 -0.00001 -0.00037 0.00020 -0.00017 2.62060 R46 2.04898 -0.00003 0.00015 -0.00014 0.00001 2.04899 R47 2.04744 -0.00003 -0.00004 -0.00002 -0.00006 2.04738 A1 1.55371 -0.00001 0.00032 -0.00026 0.00006 1.55377 A2 1.86976 0.00002 -0.00038 0.00031 -0.00007 1.86969 A3 1.79504 -0.00011 0.00115 -0.00095 0.00019 1.79524 A4 1.79495 0.00002 0.00055 -0.00043 0.00013 1.79507 A5 1.91202 0.00002 -0.00034 0.00024 -0.00009 1.91193 A6 2.09823 -0.00004 -0.00037 0.00004 -0.00033 2.09790 A7 2.27291 0.00003 0.00072 -0.00028 0.00043 2.27334 A8 1.94952 -0.00005 0.00022 -0.00021 0.00000 1.94952 A9 1.99855 0.00003 -0.00090 0.00073 -0.00017 1.99838 A10 2.15957 0.00000 0.00052 -0.00034 0.00018 2.15975 A11 2.12507 -0.00003 0.00037 -0.00039 -0.00002 2.12506 A12 1.92420 0.00004 -0.00047 0.00040 -0.00007 1.92413 A13 2.21663 0.00002 0.00024 -0.00004 0.00019 2.21683 A14 2.14234 -0.00006 0.00023 -0.00036 -0.00013 2.14221 A15 1.92452 0.00004 -0.00039 0.00012 -0.00027 1.92425 A16 1.88727 -0.00000 0.00018 0.00014 0.00032 1.88759 A17 1.90445 -0.00001 0.00010 -0.00008 0.00002 1.90447 A18 1.96193 0.00001 0.00027 0.00007 0.00034 1.96227 A19 1.87454 -0.00004 -0.00043 -0.00006 -0.00049 1.87405 A20 1.91061 0.00000 0.00027 -0.00019 0.00007 1.91069 A21 1.98040 -0.00003 -0.00058 0.00011 -0.00046 1.97993 A22 2.00687 -0.00002 -0.00029 0.00009 -0.00020 2.00667 A23 2.00199 -0.00003 0.00014 -0.00004 0.00010 2.00209 A24 2.11628 0.00006 0.00048 -0.00006 0.00042 2.11670 A25 2.10648 0.00006 0.00050 -0.00003 0.00046 2.10695 A26 2.03428 0.00003 -0.00061 0.00014 -0.00047 2.03381 A27 2.14916 -0.00002 -0.00016 -0.00015 -0.00031 2.14884 A28 1.94622 -0.00002 0.00043 -0.00017 0.00026 1.94648 A29 2.07497 0.00001 -0.00006 0.00029 0.00023 2.07520 A30 2.10562 0.00002 0.00014 0.00003 0.00017 2.10578 A31 2.09944 0.00007 0.00022 0.00009 0.00032 2.09976 A32 2.08550 -0.00005 -0.00007 -0.00008 -0.00015 2.08535 A33 2.09813 -0.00003 -0.00016 -0.00001 -0.00017 2.09796 A34 2.11026 -0.00001 0.00058 -0.00040 0.00018 2.11044 A35 2.07361 0.00006 0.00002 0.00015 0.00016 2.07378 A36 2.08210 -0.00005 -0.00058 0.00015 -0.00043 2.08167 A37 2.01542 -0.00004 0.00058 -0.00022 0.00036 2.01579 A38 2.06593 0.00002 -0.00045 0.00017 -0.00028 2.06565 A39 2.18207 0.00002 0.00004 -0.00008 -0.00004 2.18203 A40 2.15635 0.00003 -0.00024 -0.00012 -0.00036 2.15599 A41 2.06219 -0.00005 -0.00031 -0.00006 -0.00036 2.06183 A42 2.12996 0.00004 0.00011 -0.00014 -0.00002 2.12993 A43 2.08190 0.00001 0.00025 0.00023 0.00048 2.08239 A44 2.18366 0.00000 -0.00023 0.00028 0.00005 2.18371 A45 2.03321 -0.00004 0.00014 -0.00030 -0.00016 2.03305 A46 2.12929 -0.00004 -0.00022 0.00003 -0.00019 2.12910 A47 1.93603 -0.00000 0.00034 -0.00029 0.00005 1.93609 A48 1.94871 0.00003 0.00005 0.00003 0.00008 1.94879 A49 1.99287 0.00001 -0.00030 0.00023 -0.00007 1.99280 A50 2.19279 -0.00005 -0.00020 0.00007 -0.00013 2.19266 A51 2.09745 0.00003 0.00050 -0.00030 0.00020 2.09765 A52 1.93186 0.00003 -0.00033 0.00028 -0.00004 1.93182 A53 2.10092 -0.00001 0.00073 -0.00046 0.00027 2.10120 A54 2.25039 -0.00001 -0.00040 0.00017 -0.00023 2.25016 A55 1.99675 0.00001 0.00010 -0.00004 0.00005 1.99680 A56 2.07857 0.00001 -0.00001 0.00002 0.00001 2.07858 A57 2.20784 -0.00002 -0.00009 0.00002 -0.00007 2.20777 A58 2.11643 -0.00003 -0.00005 -0.00003 -0.00009 2.11634 A59 2.08738 0.00002 -0.00004 0.00006 0.00002 2.08740 A60 2.07937 0.00001 0.00009 -0.00003 0.00007 2.07944 A61 2.10651 -0.00001 -0.00005 0.00001 -0.00004 2.10647 A62 2.10057 0.00003 -0.00011 0.00015 0.00005 2.10062 A63 2.07607 -0.00002 0.00016 -0.00016 -0.00000 2.07606 A64 2.08725 -0.00004 0.00010 -0.00015 -0.00005 2.08720 A65 2.10252 -0.00001 0.00011 -0.00011 -0.00000 2.10251 A66 2.09341 0.00005 -0.00021 0.00026 0.00005 2.09346 A67 2.09971 0.00008 -0.00016 0.00027 0.00011 2.09982 A68 2.09106 -0.00005 0.00001 -0.00010 -0.00009 2.09098 A69 2.09241 -0.00003 0.00015 -0.00017 -0.00002 2.09239 A70 2.08763 -0.00005 0.00020 -0.00025 -0.00005 2.08758 A71 2.09296 0.00005 -0.00027 0.00029 0.00002 2.09298 A72 2.10260 0.00000 0.00007 -0.00004 0.00003 2.10263 A73 2.10587 0.00001 -0.00018 0.00015 -0.00004 2.10583 A74 2.07816 0.00002 -0.00013 0.00014 0.00000 2.07817 A75 2.09915 -0.00003 0.00032 -0.00028 0.00003 2.09918 A76 3.14098 0.00006 -0.00079 0.00058 -0.00020 3.14078 A77 3.14135 0.00001 -0.00001 0.00044 0.00044 3.14178 D1 0.00863 0.00001 0.00008 0.00020 0.00028 0.00891 D2 3.13747 0.00001 -0.00030 0.00032 0.00002 3.13749 D3 -0.00986 -0.00001 -0.00003 -0.00023 -0.00026 -0.01011 D4 3.12733 -0.00000 0.00003 -0.00013 -0.00010 3.12723 D5 -0.89951 0.00000 -0.00146 0.00074 -0.00072 -0.90023 D6 1.64384 0.00005 -0.00185 0.00093 -0.00092 1.64292 D7 2.86485 -0.00002 -0.00173 0.00070 -0.00103 2.86381 D8 -0.00619 -0.00004 -0.00010 -0.00050 -0.00060 -0.00679 D9 3.13456 0.00000 0.00021 -0.00014 0.00006 3.13462 D10 0.00521 0.00002 -0.00009 0.00030 0.00021 0.00543 D11 -3.13024 -0.00001 0.00061 -0.00064 -0.00004 -3.13028 D12 -0.00096 -0.00002 -0.00028 -0.00026 -0.00054 -0.00150 D13 3.13441 -0.00001 0.00093 -0.00047 0.00046 3.13487 D14 0.00452 0.00004 0.00024 0.00048 0.00072 0.00523 D15 -3.13625 -0.00000 -0.00006 0.00013 0.00007 -3.13618 D16 -0.00285 -0.00000 0.00024 -0.00003 0.00021 -0.00264 D17 3.13291 0.00003 -0.00041 0.00087 0.00045 3.13336 D18 -3.13741 -0.00002 -0.00112 0.00021 -0.00092 -3.13833 D19 -0.00165 0.00001 -0.00178 0.00110 -0.00068 -0.00233 D20 -0.82292 -0.00000 -0.00099 0.00021 -0.00079 -0.82370 D21 -2.97435 -0.00003 -0.00120 -0.00005 -0.00125 -2.97560 D22 1.23200 -0.00003 -0.00168 0.00015 -0.00153 1.23047 D23 2.31100 0.00002 0.00050 -0.00005 0.00045 2.31145 D24 0.15956 -0.00002 0.00030 -0.00030 -0.00001 0.15955 D25 -1.91727 -0.00001 -0.00019 -0.00011 -0.00030 -1.91756 D26 -0.00480 -0.00001 -0.00010 -0.00011 -0.00022 -0.00502 D27 -3.13441 -0.00000 0.00026 -0.00023 0.00003 -3.13438 D28 -0.00313 0.00000 0.00008 -0.00007 0.00001 -0.00312 D29 -3.13768 0.00000 -0.00018 0.00022 0.00004 -3.13764 D30 1.20438 -0.00000 0.00093 0.00003 0.00096 1.20534 D31 -1.29728 -0.00002 0.00167 -0.00024 0.00143 -1.29584 D32 -2.60114 -0.00001 0.00104 0.00008 0.00112 -2.60002 D33 -2.97151 0.00003 0.00107 0.00034 0.00141 -2.97010 D34 0.81003 0.00001 0.00181 0.00007 0.00188 0.81191 D35 -0.49384 0.00002 0.00118 0.00038 0.00157 -0.49227 D36 -0.86890 0.00000 0.00128 0.00010 0.00138 -0.86752 D37 2.91263 -0.00001 0.00202 -0.00017 0.00185 2.91448 D38 1.60877 -0.00001 0.00140 0.00014 0.00154 1.61031 D39 -0.03713 -0.00003 0.00008 -0.00043 -0.00035 -0.03748 D40 -2.56205 -0.00001 0.00057 -0.00006 0.00051 -2.56154 D41 2.45557 -0.00002 -0.00076 -0.00015 -0.00092 2.45466 D42 -0.06934 0.00000 -0.00027 0.00021 -0.00006 -0.06940 D43 0.07258 0.00000 0.00009 0.00004 0.00013 0.07271 D44 2.66799 -0.00001 0.00004 0.00005 0.00009 2.66808 D45 -2.39747 0.00001 0.00023 -0.00007 0.00016 -2.39731 D46 0.19794 0.00000 0.00018 -0.00005 0.00013 0.19806 D47 -2.88314 0.00003 0.00221 0.00042 0.00262 -2.88052 D48 0.27437 0.00002 0.00272 -0.00009 0.00263 0.27700 D49 -0.28901 0.00000 0.00162 0.00008 0.00170 -0.28731 D50 2.86850 -0.00000 0.00213 -0.00043 0.00170 2.87021 D51 2.28489 0.00002 0.00249 0.00034 0.00283 2.28772 D52 -0.84079 0.00001 0.00301 -0.00017 0.00284 -0.83795 D53 0.08173 -0.00003 -0.00343 -0.00057 -0.00399 0.07773 D54 3.08151 -0.00002 -0.00293 -0.00030 -0.00324 3.07827 D55 -2.47025 -0.00003 -0.00265 -0.00031 -0.00296 -2.47321 D56 0.52953 -0.00002 -0.00215 -0.00005 -0.00220 0.52733 D57 1.25036 -0.00004 -0.00347 -0.00067 -0.00414 1.24622 D58 -2.03305 -0.00003 -0.00297 -0.00040 -0.00338 -2.03643 D59 -0.20103 0.00000 -0.00050 -0.00045 -0.00095 -0.20198 D60 -2.55391 -0.00000 -0.00077 -0.00016 -0.00094 -2.55484 D61 2.32007 0.00001 0.00055 -0.00022 0.00032 2.32039 D62 -0.03280 0.00000 0.00027 0.00006 0.00033 -0.03247 D63 3.13544 -0.00000 -0.00090 0.00045 -0.00045 3.13499 D64 -0.20681 -0.00001 -0.00076 -0.00015 -0.00090 -0.20771 D65 -0.02219 0.00000 -0.00142 0.00096 -0.00045 -0.02264 D66 2.91875 -0.00000 -0.00127 0.00036 -0.00091 2.91784 D67 -2.83212 0.00001 0.00068 -0.00049 0.00020 -2.83192 D68 0.51095 0.00001 -0.00021 0.00018 -0.00002 0.51093 D69 0.50590 0.00002 0.00047 0.00016 0.00064 0.50654 D70 -2.43422 0.00002 -0.00042 0.00084 0.00042 -2.43380 D71 -0.26809 -0.00005 -0.00121 -0.00014 -0.00134 -0.26943 D72 2.65679 -0.00006 -0.00031 -0.00084 -0.00113 2.65566 D73 2.73483 0.00005 0.00253 0.00038 0.00291 2.73774 D74 -0.25922 0.00004 0.00205 0.00010 0.00214 -0.25708 D75 -0.12042 -0.00002 0.00155 -0.00020 0.00136 -0.11906 D76 3.00772 -0.00002 0.00114 -0.00006 0.00108 3.00880 D77 1.19709 0.00002 0.00118 0.00029 0.00148 1.19857 D78 -1.95795 0.00002 0.00077 0.00043 0.00120 -1.95675 D79 -2.73821 0.00001 0.00157 -0.00012 0.00145 -2.73676 D80 0.38993 0.00001 0.00116 0.00001 0.00117 0.39111 D81 0.00957 0.00001 -0.00002 0.00022 0.00020 0.00976 D82 -3.13969 0.00000 0.00026 -0.00009 0.00017 -3.13951 D83 -3.12714 0.00000 -0.00009 0.00011 0.00002 -3.12712 D84 0.00680 -0.00000 0.00019 -0.00020 -0.00000 0.00679 D85 -3.01773 -0.00001 -0.00028 -0.00032 -0.00060 -3.01833 D86 0.12487 -0.00001 -0.00015 -0.00047 -0.00063 0.12424 D87 0.13185 -0.00000 -0.00058 0.00000 -0.00057 0.13127 D88 -3.00874 -0.00001 -0.00045 -0.00015 -0.00060 -3.00934 D89 -3.13342 -0.00000 0.00003 -0.00007 -0.00004 -3.13346 D90 0.01699 -0.00000 -0.00007 -0.00006 -0.00012 0.01686 D91 0.00717 0.00000 -0.00009 0.00008 -0.00001 0.00716 D92 -3.12561 -0.00000 -0.00019 0.00009 -0.00010 -3.12571 D93 3.13496 0.00000 -0.00004 0.00008 0.00004 3.13500 D94 -0.00527 0.00000 -0.00009 0.00011 0.00002 -0.00525 D95 -0.00565 -0.00000 0.00008 -0.00007 0.00001 -0.00564 D96 3.13731 -0.00000 0.00002 -0.00003 -0.00000 3.13730 D97 -0.00369 -0.00000 0.00007 -0.00006 0.00001 -0.00367 D98 -3.14097 -0.00000 -0.00002 -0.00001 -0.00003 -3.14099 D99 3.12921 0.00000 0.00017 -0.00007 0.00010 3.12931 D100 -0.00807 0.00000 0.00008 -0.00002 0.00006 -0.00801 D101 -0.00139 0.00000 -0.00004 0.00003 -0.00001 -0.00140 D102 -3.14064 0.00000 -0.00005 0.00003 -0.00001 -3.14065 D103 3.13592 0.00000 0.00004 -0.00002 0.00003 3.13594 D104 -0.00334 0.00000 0.00004 -0.00002 0.00002 -0.00331 D105 0.00288 0.00000 0.00004 -0.00002 0.00002 0.00289 D106 -3.14008 0.00000 -0.00004 0.00004 0.00000 -3.14008 D107 -3.14105 0.00000 0.00004 -0.00002 0.00002 -3.14104 D108 -0.00083 0.00000 -0.00004 0.00004 0.00000 -0.00082 D109 0.00068 0.00000 -0.00005 0.00004 -0.00002 0.00067 D110 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14090 D111 -3.13953 -0.00000 0.00002 -0.00003 -0.00000 -3.13954 D112 0.00068 -0.00000 0.00008 -0.00006 0.00002 0.00069 Item Value Threshold Converged? Maximum Force 0.000298 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.008692 0.000006 NO RMS Displacement 0.001775 0.000004 NO Predicted change in Energy=-1.190243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.623928 5.309398 7.286559 2 9 0 -1.114700 7.944062 3.846397 3 9 0 3.890253 9.616516 3.867964 4 8 0 3.107906 5.624906 4.900770 5 1 0 3.251003 5.388294 3.962421 6 7 0 5.274119 7.441850 0.954325 7 7 0 4.350840 6.047530 2.460580 8 7 0 4.955229 7.081046 3.085374 9 7 0 2.050753 7.542993 8.477336 10 7 0 -0.382436 9.404768 15.451658 11 6 0 4.565559 6.309879 1.183912 12 6 0 5.497410 7.901546 2.173498 13 6 0 4.937542 7.169869 4.537429 14 6 0 3.535321 6.926469 5.061177 15 6 0 2.420343 8.007311 4.922146 16 6 0 1.061419 7.517656 4.589258 17 6 0 0.116881 8.375039 4.158267 18 6 0 0.351766 9.805361 4.268381 19 6 0 1.640738 10.186657 4.211316 20 6 0 2.663975 9.346881 4.362362 21 6 0 3.070439 7.578499 6.294167 22 6 0 2.286516 6.920601 7.360111 23 6 0 0.989070 5.530082 8.863516 24 6 0 1.315520 6.767593 9.347105 25 6 0 0.950665 7.318429 10.665965 26 6 0 0.332991 6.523172 11.640498 27 6 0 -0.013402 7.055223 12.872080 28 6 0 0.261228 8.400685 13.145905 29 6 0 0.882950 9.204343 12.184178 30 6 0 1.223628 8.661771 10.954273 31 6 0 -0.095216 8.957369 14.422955 32 1 0 4.198013 5.662720 0.400790 33 1 0 6.028379 8.803514 2.441413 34 1 0 0.829265 6.466706 4.709493 35 1 0 -0.475268 10.442899 4.575842 36 1 0 3.698937 8.370209 6.689673 37 1 0 0.415434 4.746350 9.336255 38 1 0 0.125936 5.476897 11.443628 39 1 0 -0.490625 6.436485 13.623546 40 1 0 1.093911 10.245046 12.403485 41 1 0 1.704855 9.274495 10.201409 42 1 0 5.322945 8.145855 4.821760 43 1 0 5.580980 6.389028 4.951822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.126036 0.000000 3 F 5.947628 5.277038 0.000000 4 O 2.827318 4.931591 4.196630 0.000000 5 H 3.701823 5.060116 4.277315 0.978244 0.000000 6 N 7.613700 7.030883 3.890186 4.854708 4.166381 7 N 5.592044 5.948904 3.864004 2.770925 1.974781 8 N 5.646792 6.178026 2.859236 2.971298 2.557149 9 N 2.566920 5.623748 5.378622 4.193860 5.144686 10 N 9.352347 11.719725 12.348388 11.738445 12.701832 11 C 6.848099 6.482648 4.312078 4.050799 3.208970 12 C 6.918561 6.820586 2.897463 4.281452 3.816153 13 C 4.690320 6.140564 2.744281 2.422085 2.519734 14 C 3.349726 4.912625 2.964134 1.379304 1.911566 15 C 3.674705 3.695642 2.421048 2.479728 2.910381 16 C 3.531041 2.338624 3.595522 2.804933 3.117914 17 C 4.632014 1.341565 3.982949 4.130469 4.333789 18 C 5.562507 2.406871 3.566075 5.047022 5.292417 19 C 5.765852 3.571392 2.345905 4.841229 5.067464 20 C 5.092533 4.063558 1.349404 3.786827 4.021812 21 C 2.868110 4.862160 3.272929 2.399893 3.204161 22 C 1.743676 4.996191 4.694147 2.898597 3.850000 23 C 1.714217 5.951859 7.076111 4.494643 5.399739 24 C 2.543088 6.127629 6.690785 4.928314 5.885863 25 C 3.988718 7.152877 7.754688 6.384292 7.345371 26 C 4.700697 8.053741 9.090389 7.343771 8.291901 27 C 6.076743 9.135964 10.142626 8.679295 9.634159 28 C 6.763500 9.411829 10.036346 9.153730 10.116800 29 C 6.301295 8.665882 8.852863 8.414918 9.368415 30 C 4.985055 7.516966 7.631396 7.029791 7.981974 31 C 8.197030 10.673786 11.301605 10.584768 11.548085 32 H 7.359658 6.730650 5.267686 4.630290 3.695585 33 H 7.421824 7.330500 2.695849 4.968013 4.657361 34 H 2.934641 2.589694 4.472038 2.436682 2.754252 35 H 6.173122 2.680513 4.499086 6.013133 6.309549 36 H 3.745730 5.606864 3.090619 3.329592 4.065756 37 H 2.445145 6.534922 8.105250 5.262584 6.109880 38 H 4.421907 8.083563 9.417920 7.191873 8.108166 39 H 6.774885 9.912361 11.156885 9.470740 10.413253 40 H 7.129128 9.132154 9.003871 9.038396 9.974600 41 H 4.921879 7.078567 6.708611 6.586716 7.511199 42 H 5.272897 6.514240 2.263885 3.356758 3.554652 43 H 4.719625 6.962200 3.801313 2.588935 2.721981 6 7 8 9 10 6 N 0.000000 7 N 2.250639 0.000000 8 N 2.184774 1.350485 0.000000 9 N 8.185109 6.612728 6.141876 0.000000 10 N 15.685099 14.228249 13.668041 7.617597 0.000000 11 C 1.355037 1.320914 2.088564 7.812737 15.415239 12 C 1.321953 2.198730 1.341155 7.193496 14.599377 13 C 3.609139 2.432522 1.454877 4.898535 12.345742 14 C 4.489462 2.863688 2.437998 3.775472 11.377736 15 C 4.920100 3.691458 3.264559 3.604382 10.985404 16 C 5.564650 4.184834 4.196910 4.012054 11.119247 17 C 6.142735 5.121118 5.122024 4.804844 11.351227 18 C 6.387387 5.777719 5.478438 5.071506 11.214510 19 C 5.598519 5.248057 4.679574 5.035474 11.447701 20 C 4.696457 4.165094 3.466202 4.534652 11.500281 21 C 5.778303 4.322000 3.754497 2.409823 9.955765 22 C 7.087422 5.387865 5.041939 1.300442 8.875108 23 C 9.196293 7.250299 7.177941 2.308271 7.765168 24 C 9.303971 7.560151 7.249484 1.377792 6.863185 25 C 10.631248 8.972442 8.576610 2.459820 5.388212 26 C 11.809022 10.031961 9.739942 3.741168 4.831187 27 C 13.043782 11.334081 10.975773 4.879798 3.508671 28 C 13.216772 11.680686 11.179865 5.072826 2.595956 29 C 12.185990 10.795374 10.192159 4.226645 3.509672 30 C 10.857884 9.421069 8.851165 2.840953 4.833007 31 C 14.578428 13.089423 12.552623 6.477347 1.157968 32 H 2.151677 2.100993 3.129220 8.566023 16.171335 33 H 2.152781 3.226446 2.129139 7.337765 14.516423 34 H 5.899909 4.199382 4.476467 4.104518 11.202434 35 H 7.428131 6.861845 6.558494 5.478311 10.925645 36 H 6.019740 4.868783 4.028795 2.568372 9.721126 37 H 10.056306 8.028412 8.070567 3.351600 7.728882 38 H 11.848641 9.943369 9.785489 4.095432 5.634795 39 H 13.955365 12.173861 11.879641 5.845207 3.487750 40 H 12.506610 11.273335 10.571087 4.861201 3.489560 41 H 10.080019 8.794030 8.124907 2.467827 5.651449 42 H 3.931292 3.305015 2.069799 4.943068 12.129756 43 H 4.145187 2.799313 2.086644 5.120878 12.446027 11 12 13 14 15 11 C 0.000000 12 C 2.093091 0.000000 13 C 3.481957 2.537119 0.000000 14 C 4.058911 3.624812 1.516502 0.000000 15 C 4.632237 4.127298 2.680598 1.559078 0.000000 16 C 5.033299 5.065696 3.892039 2.586967 1.482313 17 C 5.736062 5.754441 4.983470 3.820908 2.454521 18 C 6.283980 5.872878 5.295994 4.364811 2.817696 19 C 5.722688 4.924261 4.480655 3.865299 2.421283 20 C 4.789776 3.861149 3.152640 2.665706 1.472129 21 C 5.473526 4.793168 2.595993 1.470212 1.577639 22 C 6.611539 6.178433 3.880413 2.616227 2.672550 23 C 8.507389 8.408645 6.082299 4.784461 4.870278 24 C 8.798294 8.380614 6.034389 4.829279 4.726288 25 C 10.197743 9.650643 7.312743 6.184474 5.968749 26 C 11.282745 10.871763 8.489623 7.328372 7.189991 27 C 12.575202 12.064202 9.694917 8.580223 8.368456 28 C 12.883633 12.168009 9.873635 8.846232 8.511565 29 C 11.955977 11.099741 8.891096 7.934792 7.518882 30 C 10.590555 9.795160 7.562726 6.563824 6.184417 31 C 14.283007 13.507088 11.235989 10.244425 9.874008 32 H 1.080364 3.137398 4.464323 4.873955 5.394430 33 H 3.152676 1.080395 2.872630 4.074531 4.450382 34 H 5.139476 5.502873 4.171568 2.767273 2.224908 35 H 7.348263 6.921171 6.325560 5.355899 3.799550 36 H 5.942172 4.883645 2.758100 2.182465 2.211481 37 H 9.280563 9.332032 7.025072 5.723888 5.842764 38 H 11.210080 10.984852 8.585645 7.379759 7.361863 39 H 13.428534 13.004098 10.609448 9.474307 9.308899 40 H 12.386149 11.381363 9.279281 8.419199 7.920689 41 H 9.914022 8.984198 6.852765 5.940186 5.476157 42 H 4.144681 2.665223 1.087165 2.177113 2.907639 43 H 3.903139 3.164456 1.093365 2.117905 3.550964 16 17 18 19 20 16 C 0.000000 17 C 1.346481 0.000000 18 C 2.416643 1.453657 0.000000 19 C 2.757175 2.367892 1.345397 0.000000 20 C 2.442484 2.733829 2.359099 1.332310 0.000000 21 C 2.635636 3.730958 4.056342 3.631087 2.650332 22 C 3.087873 4.132132 4.650150 4.582472 3.875024 23 C 4.714336 5.567213 6.308679 6.614478 6.134627 24 C 4.823305 5.562793 5.995857 6.178357 5.772238 25 C 6.080980 6.645431 6.890036 7.096859 6.839990 26 C 7.158184 7.711025 8.069773 8.385944 8.147275 27 C 8.365060 8.814161 9.039926 9.356863 9.210611 28 C 8.639227 8.988833 8.988423 9.215184 9.155278 29 C 7.782003 8.104928 7.956333 8.068811 8.023290 30 C 6.469059 6.891502 6.838794 6.925801 6.782129 31 C 10.005607 10.283381 10.199719 10.430832 10.439368 32 H 5.551781 6.175026 6.849332 6.444049 5.623199 33 H 5.562136 6.170656 6.046937 4.929203 3.912098 34 H 1.082982 2.110232 3.401354 3.839883 3.432502 35 H 3.304335 2.191131 1.088564 2.162411 3.331917 36 H 3.477799 4.386248 4.373314 3.698367 2.727896 37 H 5.534565 6.329935 7.161075 7.573856 7.138658 38 H 7.212643 7.840650 8.382767 8.762579 8.459477 39 H 9.230176 9.680835 9.978882 10.353578 10.207421 40 H 8.276585 8.510883 8.180711 8.210606 8.242055 41 H 5.915803 6.312705 6.108477 6.059485 5.917738 42 H 4.313849 5.253175 5.269992 4.253958 2.953580 43 H 4.672439 5.867738 6.283559 5.522304 4.195865 21 22 23 24 25 21 C 0.000000 22 C 1.477701 0.000000 23 C 3.889687 2.424281 0.000000 24 C 3.613550 2.216843 1.368160 0.000000 25 C 4.865562 3.587678 2.539386 1.475103 0.000000 26 C 6.098409 4.721857 3.021308 2.506942 1.401310 27 C 7.283738 5.974074 4.404497 3.778123 2.421910 28 C 7.450769 6.306176 5.206627 4.267247 2.792258 29 C 6.490047 5.518796 4.953610 3.764818 2.422030 30 C 5.128428 4.132724 3.772765 2.485829 1.400785 31 C 8.831752 7.726891 6.620373 5.705221 4.230245 32 H 6.298693 7.325860 9.051665 9.463935 10.893138 33 H 5.009370 6.460688 8.795078 8.604917 9.779157 34 H 2.961442 3.058655 4.261303 4.672732 6.018282 35 H 4.871290 5.271261 6.683128 6.283292 6.991795 36 H 1.085467 2.132084 4.487236 3.912927 4.946729 37 H 4.931979 3.483312 1.080174 2.212622 2.944519 38 H 6.293153 4.840197 2.721178 2.734303 2.162448 39 H 8.228316 6.868589 5.066454 4.654003 3.406235 40 H 6.952762 6.157099 5.896885 4.635002 3.406550 41 H 4.473003 3.735254 4.040165 2.676934 2.147279 42 H 2.750211 4.142991 6.477695 6.199824 7.345488 43 H 3.085377 4.115327 6.093011 6.136446 7.413166 26 27 28 29 30 26 C 0.000000 27 C 1.385590 0.000000 28 C 2.407582 1.400239 0.000000 29 C 2.790469 2.428039 1.399043 0.000000 30 C 2.416142 2.790918 2.407826 1.386763 0.000000 31 C 3.721658 2.455619 1.437987 2.455591 3.722698 32 H 11.916787 13.236622 13.617367 12.742880 11.367378 33 H 11.057150 12.180249 12.165872 11.025316 9.776222 34 H 6.948979 8.227045 8.673867 7.960431 6.631071 35 H 8.119539 8.973140 8.840760 7.827232 6.836889 36 H 6.265126 7.330266 7.314485 6.230180 4.939532 37 H 2.910916 4.244627 5.281229 5.310644 4.312966 38 H 1.084584 2.133308 3.385940 3.874963 3.404088 39 H 2.149032 1.084103 2.156735 3.408743 3.874994 40 H 3.874725 3.408914 2.155508 1.084280 2.150302 41 H 3.394520 3.874282 3.393768 2.147516 1.083428 42 H 8.603949 9.719760 9.745630 8.662515 7.394477 43 H 8.502810 9.719641 9.974443 9.072181 7.757661 31 32 33 34 35 31 C 0.000000 32 H 15.030225 0.000000 33 H 13.456577 4.168809 0.000000 34 H 10.070224 5.528090 6.134790 0.000000 35 H 9.965786 7.881670 7.038522 4.186858 0.000000 36 H 8.633887 6.865102 4.864337 3.972336 5.117452 37 H 6.623289 9.746290 9.772644 4.953564 7.477002 38 H 4.586827 11.771177 11.266991 6.842730 8.496417 39 H 2.673997 14.050741 13.158281 9.011291 9.895077 40 H 2.674023 13.217332 11.210257 8.575745 7.985829 41 H 4.600248 10.738384 8.895629 6.229885 6.145332 42 H 11.054320 5.193882 2.568307 4.798469 6.241487 43 H 11.336575 4.811655 3.511704 4.758524 7.297491 36 37 38 39 40 36 H 0.000000 37 H 5.560408 0.000000 38 H 6.613446 2.249117 0.000000 39 H 8.328884 4.696634 2.460285 0.000000 40 H 6.553535 6.332763 4.959188 4.301679 0.000000 41 H 4.138403 4.786982 4.296259 4.958373 2.482813 42 H 2.485325 7.484715 8.830707 10.686019 8.931623 43 H 3.238409 6.971693 8.528367 10.586097 9.514722 41 42 43 41 H 0.000000 42 H 6.580656 0.000000 43 H 7.135014 1.780432 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275988 0.0637830 0.0618663 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2876323314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.002885 -0.000924 0.000519 Rot= 1.000000 0.000014 0.000016 -0.000076 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2229 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3326 362. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320574 A.U. after 9 cycles NFock= 9 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 -0.000044960 -0.000078401 -0.000009053 2 9 -0.000092054 -0.000078093 -0.000015104 3 9 -0.000077706 -0.000036712 0.000091525 4 8 -0.000008532 -0.000088494 -0.000192389 5 1 -0.000013146 0.000047270 0.000246172 6 7 0.000067333 0.000109146 -0.000309258 7 7 0.000030806 0.000042077 0.000027835 8 7 0.000053717 -0.000040069 -0.000195394 9 7 -0.000006273 0.000060891 0.000053776 10 7 -0.000017937 0.000064135 0.000069823 11 6 -0.000002032 -0.000042040 0.000167562 12 6 -0.000117643 -0.000053736 0.000191726 13 6 -0.000067421 0.000022796 0.000022229 14 6 0.000173002 0.000042441 -0.000037580 15 6 -0.000111881 0.000000797 0.000200403 16 6 -0.000005559 0.000077628 -0.000003098 17 6 0.000125947 0.000032823 -0.000025342 18 6 -0.000098355 0.000056383 0.000040023 19 6 0.000053748 -0.000034783 -0.000108495 20 6 0.000094690 0.000052649 -0.000037049 21 6 -0.000075783 -0.000041799 -0.000096084 22 6 0.000010917 -0.000014127 0.000014636 23 6 0.000033805 0.000014652 -0.000023270 24 6 0.000001313 -0.000000984 -0.000005391 25 6 0.000013349 0.000074191 -0.000006029 26 6 0.000014101 -0.000068901 -0.000083736 27 6 -0.000050519 0.000047122 0.000155930 28 6 0.000019084 -0.000039034 -0.000090346 29 6 -0.000006508 0.000119879 0.000095520 30 6 0.000001870 -0.000116225 -0.000056905 31 6 0.000015316 -0.000105986 -0.000056740 32 1 0.000003507 0.000017223 0.000013010 33 1 0.000008503 -0.000029414 0.000019690 34 1 0.000002861 0.000007811 -0.000004111 35 1 0.000038675 -0.000009668 0.000028692 36 1 0.000011418 -0.000002242 -0.000036700 37 1 0.000019321 0.000001820 -0.000033029 38 1 -0.000000637 0.000031436 0.000021890 39 1 0.000011825 -0.000002177 -0.000030795 40 1 0.000001667 -0.000033393 -0.000019450 41 1 -0.000003459 0.000011286 0.000015047 42 1 0.000016655 -0.000023215 0.000004583 43 1 -0.000023024 0.000005034 -0.000004722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309258 RMS 0.000074021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250251 RMS 0.000038889 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.28D-06 DEPred=-1.19D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 5.3681D-01 3.9475D-02 Trust test= 1.07D+00 RLast= 1.32D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00681 0.01049 0.01101 0.01127 Eigenvalues --- 0.01443 0.01506 0.01594 0.01683 0.01705 Eigenvalues --- 0.01787 0.01794 0.01838 0.01923 0.02027 Eigenvalues --- 0.02091 0.02100 0.02124 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02331 0.02356 0.02383 0.02459 0.02509 Eigenvalues --- 0.02527 0.02567 0.02637 0.02916 0.03319 Eigenvalues --- 0.03471 0.04686 0.05669 0.05769 0.06756 Eigenvalues --- 0.08032 0.09164 0.09338 0.11327 0.12741 Eigenvalues --- 0.13940 0.15758 0.15884 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16025 0.16067 Eigenvalues --- 0.16356 0.17890 0.17988 0.20432 0.20987 Eigenvalues --- 0.22017 0.22602 0.22982 0.23105 0.23310 Eigenvalues --- 0.23872 0.24161 0.24325 0.24523 0.24662 Eigenvalues --- 0.24996 0.25008 0.25100 0.25843 0.26278 Eigenvalues --- 0.29752 0.30074 0.30379 0.31424 0.33183 Eigenvalues --- 0.33366 0.33796 0.34273 0.34439 0.35021 Eigenvalues --- 0.35081 0.35098 0.35232 0.35284 0.35382 Eigenvalues --- 0.35427 0.35438 0.35531 0.35607 0.35664 Eigenvalues --- 0.35918 0.35956 0.36562 0.39998 0.41882 Eigenvalues --- 0.42493 0.43310 0.44921 0.45816 0.46304 Eigenvalues --- 0.46736 0.47797 0.48058 0.48901 0.49345 Eigenvalues --- 0.50405 0.51490 0.51813 0.53852 0.54610 Eigenvalues --- 0.55047 0.56973 0.58192 0.59735 0.62388 Eigenvalues --- 0.63993 0.68453 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.94025700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35513 0.00070 -0.24194 -0.25936 0.05211 RFO-DIIS coefs: 0.01243 0.06567 0.00623 0.00277 0.00627 Iteration 1 RMS(Cart)= 0.00121487 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29507 0.00004 0.00029 -0.00003 0.00026 3.29533 R2 3.23940 -0.00004 -0.00000 -0.00008 -0.00008 3.23932 R3 2.53519 0.00011 -0.00048 0.00036 -0.00013 2.53506 R4 2.55000 -0.00011 0.00038 -0.00030 0.00008 2.55008 R5 1.84861 -0.00025 0.00002 -0.00033 -0.00031 1.84830 R6 2.60651 0.00004 0.00032 -0.00009 0.00023 2.60674 R7 2.56065 0.00010 0.00007 0.00012 0.00019 2.56084 R8 2.49813 0.00014 -0.00025 0.00031 0.00006 2.49819 R9 2.55205 -0.00012 0.00033 -0.00027 0.00005 2.55210 R10 2.49617 -0.00003 -0.00011 0.00001 -0.00010 2.49606 R11 2.53442 -0.00009 0.00026 -0.00027 -0.00001 2.53440 R12 2.74932 0.00008 -0.00007 0.00010 0.00004 2.74935 R13 2.45748 0.00006 -0.00013 0.00011 -0.00002 2.45746 R14 2.60365 -0.00002 0.00033 -0.00019 0.00014 2.60379 R15 2.18824 0.00009 0.00003 0.00003 0.00006 2.18830 R16 2.04159 -0.00002 -0.00003 -0.00000 -0.00003 2.04156 R17 2.04165 -0.00002 -0.00004 0.00001 -0.00004 2.04161 R18 2.86577 -0.00001 0.00042 -0.00027 0.00015 2.86593 R19 2.05444 -0.00001 -0.00005 -0.00002 -0.00007 2.05438 R20 2.06616 -0.00002 -0.00018 0.00007 -0.00011 2.06605 R21 2.94623 0.00006 -0.00030 0.00048 0.00018 2.94641 R22 2.77830 -0.00002 -0.00012 0.00003 -0.00009 2.77821 R23 2.80116 -0.00004 -0.00017 -0.00005 -0.00021 2.80095 R24 2.78192 -0.00000 0.00014 -0.00003 0.00011 2.78203 R25 2.98131 -0.00006 -0.00034 -0.00010 -0.00044 2.98086 R26 2.54448 -0.00003 0.00020 -0.00013 0.00007 2.54455 R27 2.04654 -0.00001 -0.00000 0.00000 -0.00000 2.04654 R28 2.74701 0.00003 0.00008 -0.00004 0.00004 2.74705 R29 2.54243 0.00005 -0.00002 0.00009 0.00007 2.54251 R30 2.05709 -0.00003 0.00007 -0.00008 -0.00001 2.05707 R31 2.51770 -0.00000 -0.00026 0.00014 -0.00012 2.51758 R32 2.79245 0.00000 0.00011 -0.00004 0.00008 2.79253 R33 2.05124 -0.00001 -0.00005 0.00002 -0.00003 2.05121 R34 2.58545 0.00002 -0.00002 0.00002 0.00001 2.58545 R35 2.04123 -0.00003 0.00000 -0.00005 -0.00004 2.04119 R36 2.78754 0.00002 -0.00002 0.00003 0.00001 2.78755 R37 2.64809 0.00002 0.00010 -0.00003 0.00007 2.64816 R38 2.64710 -0.00004 0.00039 -0.00028 0.00011 2.64721 R39 2.61839 0.00008 -0.00020 0.00022 0.00002 2.61841 R40 2.04957 -0.00004 -0.00003 -0.00004 -0.00008 2.04949 R41 2.64607 -0.00004 0.00022 -0.00018 0.00004 2.64611 R42 2.04866 -0.00003 0.00002 -0.00006 -0.00004 2.04862 R43 2.64381 0.00000 0.00014 -0.00008 0.00006 2.64387 R44 2.71740 -0.00000 -0.00029 0.00016 -0.00013 2.71727 R45 2.62060 0.00006 -0.00031 0.00025 -0.00005 2.62055 R46 2.04899 -0.00003 0.00005 -0.00009 -0.00004 2.04895 R47 2.04738 -0.00000 -0.00009 0.00004 -0.00005 2.04733 A1 1.55377 -0.00004 0.00022 -0.00025 -0.00003 1.55374 A2 1.86969 0.00001 -0.00017 0.00023 0.00006 1.86975 A3 1.79524 -0.00019 0.00037 -0.00043 -0.00005 1.79518 A4 1.79507 -0.00002 0.00014 -0.00007 0.00007 1.79515 A5 1.91193 0.00004 -0.00011 0.00008 -0.00004 1.91190 A6 2.09790 0.00001 -0.00048 0.00025 -0.00023 2.09766 A7 2.27334 -0.00005 0.00060 -0.00033 0.00027 2.27361 A8 1.94952 -0.00005 0.00007 -0.00012 -0.00006 1.94946 A9 1.99838 0.00009 -0.00024 0.00022 -0.00003 1.99835 A10 2.15975 -0.00005 0.00026 -0.00018 0.00007 2.15982 A11 2.12506 -0.00004 -0.00001 -0.00003 -0.00005 2.12501 A12 1.92413 0.00008 -0.00016 0.00020 0.00004 1.92418 A13 2.21683 -0.00002 0.00024 -0.00006 0.00018 2.21700 A14 2.14221 -0.00006 -0.00008 -0.00014 -0.00022 2.14199 A15 1.92425 0.00010 -0.00020 0.00022 0.00002 1.92427 A16 1.88759 -0.00003 0.00029 -0.00005 0.00024 1.88784 A17 1.90447 -0.00002 0.00004 -0.00012 -0.00009 1.90438 A18 1.96227 -0.00003 0.00037 -0.00014 0.00022 1.96249 A19 1.87405 -0.00003 -0.00059 0.00020 -0.00039 1.87366 A20 1.91069 0.00001 0.00009 -0.00011 -0.00002 1.91067 A21 1.97993 0.00000 -0.00044 0.00018 -0.00025 1.97968 A22 2.00667 0.00001 -0.00018 0.00012 -0.00006 2.00661 A23 2.00209 -0.00003 -0.00003 -0.00011 -0.00015 2.00194 A24 2.11670 0.00000 0.00051 -0.00013 0.00038 2.11708 A25 2.10695 0.00003 0.00042 -0.00007 0.00036 2.10730 A26 2.03381 0.00005 -0.00032 0.00004 -0.00028 2.03353 A27 2.14884 -0.00004 -0.00036 -0.00014 -0.00050 2.14834 A28 1.94648 -0.00002 0.00016 -0.00007 0.00010 1.94658 A29 2.07520 0.00002 0.00016 0.00025 0.00041 2.07561 A30 2.10578 0.00001 0.00020 0.00000 0.00020 2.10599 A31 2.09976 0.00004 0.00041 -0.00008 0.00034 2.10010 A32 2.08535 -0.00002 -0.00025 0.00007 -0.00018 2.08518 A33 2.09796 -0.00002 -0.00017 0.00001 -0.00016 2.09780 A34 2.11044 -0.00006 0.00041 -0.00038 0.00002 2.11046 A35 2.07378 0.00006 0.00016 0.00010 0.00025 2.07403 A36 2.08167 0.00000 -0.00059 0.00024 -0.00035 2.08133 A37 2.01579 -0.00004 0.00000 -0.00005 -0.00004 2.01574 A38 2.06565 0.00004 -0.00020 0.00017 -0.00002 2.06563 A39 2.18203 0.00000 0.00020 -0.00019 0.00002 2.18205 A40 2.15599 0.00000 0.00028 -0.00019 0.00009 2.15608 A41 2.06183 -0.00005 -0.00031 0.00002 -0.00028 2.06155 A42 2.12993 0.00004 0.00030 -0.00014 0.00016 2.13009 A43 2.08239 0.00002 0.00002 0.00016 0.00019 2.08257 A44 2.18371 0.00002 -0.00007 0.00007 -0.00001 2.18370 A45 2.03305 -0.00006 -0.00017 -0.00007 -0.00024 2.03281 A46 2.12910 0.00000 -0.00009 0.00013 0.00004 2.12914 A47 1.93609 -0.00004 0.00035 -0.00035 -0.00000 1.93608 A48 1.94879 0.00003 0.00005 0.00003 0.00008 1.94887 A49 1.99280 0.00004 -0.00021 0.00022 0.00000 1.99280 A50 2.19266 -0.00004 -0.00018 0.00003 -0.00015 2.19251 A51 2.09765 -0.00000 0.00039 -0.00024 0.00015 2.09780 A52 1.93182 0.00005 -0.00020 0.00025 0.00005 1.93187 A53 2.10120 -0.00005 0.00048 -0.00041 0.00007 2.10126 A54 2.25016 -0.00000 -0.00028 0.00016 -0.00012 2.25004 A55 1.99680 -0.00000 0.00012 -0.00010 0.00002 1.99683 A56 2.07858 -0.00000 0.00004 -0.00002 0.00001 2.07860 A57 2.20777 0.00001 -0.00016 0.00012 -0.00004 2.20773 A58 2.11634 -0.00000 -0.00016 0.00010 -0.00006 2.11628 A59 2.08740 0.00001 0.00004 -0.00001 0.00003 2.08743 A60 2.07944 -0.00001 0.00012 -0.00009 0.00003 2.07947 A61 2.10647 0.00000 -0.00007 0.00005 -0.00002 2.10645 A62 2.10062 0.00002 0.00005 0.00004 0.00008 2.10070 A63 2.07606 -0.00002 0.00003 -0.00009 -0.00006 2.07600 A64 2.08720 -0.00003 -0.00005 -0.00003 -0.00008 2.08712 A65 2.10251 -0.00001 -0.00000 -0.00004 -0.00004 2.10247 A66 2.09346 0.00003 0.00006 0.00006 0.00012 2.09359 A67 2.09982 0.00004 0.00013 0.00002 0.00016 2.09998 A68 2.09098 -0.00003 -0.00012 0.00002 -0.00009 2.09088 A69 2.09239 -0.00001 -0.00002 -0.00005 -0.00006 2.09232 A70 2.08758 -0.00003 -0.00004 -0.00007 -0.00011 2.08747 A71 2.09298 0.00003 0.00001 0.00009 0.00010 2.09308 A72 2.10263 0.00000 0.00003 -0.00002 0.00001 2.10264 A73 2.10583 0.00002 -0.00009 0.00012 0.00003 2.10586 A74 2.07817 0.00001 0.00002 0.00002 0.00004 2.07821 A75 2.09918 -0.00003 0.00007 -0.00013 -0.00007 2.09911 A76 3.14078 0.00007 -0.00011 0.00032 0.00021 3.14099 A77 3.14178 -0.00002 0.00007 -0.00049 -0.00042 3.14136 D1 0.00891 -0.00001 0.00013 -0.00011 0.00001 0.00892 D2 3.13749 -0.00000 -0.00024 0.00023 -0.00002 3.13748 D3 -0.01011 0.00001 -0.00010 0.00012 0.00002 -0.01009 D4 3.12723 0.00000 0.00001 0.00001 0.00002 3.12725 D5 -0.90023 0.00002 -0.00017 0.00035 0.00019 -0.90005 D6 1.64292 0.00004 -0.00014 0.00056 0.00042 1.64334 D7 2.86381 -0.00001 -0.00027 0.00038 0.00012 2.86393 D8 -0.00679 0.00001 -0.00003 -0.00005 -0.00009 -0.00687 D9 3.13462 -0.00000 0.00001 -0.00005 -0.00003 3.13459 D10 0.00543 -0.00000 -0.00008 0.00010 0.00002 0.00544 D11 -3.13028 -0.00002 -0.00026 -0.00012 -0.00038 -3.13065 D12 -0.00150 0.00001 -0.00018 0.00008 -0.00010 -0.00160 D13 3.13487 0.00001 0.00091 -0.00049 0.00042 3.13529 D14 0.00523 -0.00001 0.00013 -0.00002 0.00012 0.00535 D15 -3.13618 0.00000 0.00008 -0.00002 0.00006 -3.13611 D16 -0.00264 -0.00000 0.00017 -0.00012 0.00005 -0.00259 D17 3.13336 0.00001 0.00034 0.00009 0.00043 3.13379 D18 -3.13833 -0.00000 -0.00105 0.00052 -0.00053 -3.13886 D19 -0.00233 0.00001 -0.00088 0.00073 -0.00016 -0.00248 D20 -0.82370 -0.00001 -0.00171 0.00006 -0.00165 -0.82536 D21 -2.97560 -0.00002 -0.00223 0.00013 -0.00210 -2.97770 D22 1.23047 -0.00000 -0.00253 0.00036 -0.00217 1.22830 D23 2.31145 -0.00002 -0.00037 -0.00064 -0.00102 2.31044 D24 0.15955 -0.00003 -0.00089 -0.00057 -0.00146 0.15809 D25 -1.91756 -0.00000 -0.00119 -0.00034 -0.00153 -1.91909 D26 -0.00502 0.00000 -0.00011 0.00007 -0.00004 -0.00506 D27 -3.13438 0.00000 0.00024 -0.00025 -0.00001 -3.13440 D28 -0.00312 0.00000 0.00003 0.00003 0.00006 -0.00306 D29 -3.13764 0.00000 -0.00009 0.00011 0.00003 -3.13761 D30 1.20534 0.00002 0.00038 0.00018 0.00056 1.20589 D31 -1.29584 -0.00002 0.00064 -0.00015 0.00049 -1.29535 D32 -2.60002 0.00001 0.00028 0.00014 0.00042 -2.59961 D33 -2.97010 0.00003 0.00086 0.00017 0.00103 -2.96907 D34 0.81191 -0.00000 0.00112 -0.00016 0.00096 0.81287 D35 -0.49227 0.00002 0.00076 0.00013 0.00089 -0.49139 D36 -0.86752 0.00000 0.00080 0.00008 0.00088 -0.86663 D37 2.91448 -0.00003 0.00106 -0.00025 0.00082 2.91531 D38 1.61031 -0.00000 0.00070 0.00004 0.00074 1.61105 D39 -0.03748 -0.00005 -0.00038 -0.00051 -0.00089 -0.03837 D40 -2.56154 -0.00002 0.00049 -0.00019 0.00030 -2.56124 D41 2.45466 -0.00002 -0.00072 -0.00016 -0.00089 2.45377 D42 -0.06940 0.00001 0.00014 0.00016 0.00030 -0.06910 D43 0.07271 0.00000 0.00011 0.00012 0.00023 0.07294 D44 2.66808 -0.00001 -0.00028 0.00017 -0.00011 2.66797 D45 -2.39731 -0.00000 0.00035 0.00006 0.00041 -2.39690 D46 0.19806 -0.00002 -0.00004 0.00011 0.00007 0.19813 D47 -2.88052 0.00003 0.00204 0.00029 0.00232 -2.87819 D48 0.27700 0.00002 0.00214 -0.00012 0.00202 0.27902 D49 -0.28731 -0.00001 0.00111 -0.00003 0.00108 -0.28623 D50 2.87021 -0.00001 0.00121 -0.00044 0.00077 2.87098 D51 2.28772 0.00001 0.00203 0.00027 0.00229 2.29001 D52 -0.83795 0.00001 0.00213 -0.00015 0.00199 -0.83596 D53 0.07773 -0.00002 -0.00295 -0.00042 -0.00337 0.07436 D54 3.07827 -0.00001 -0.00278 -0.00013 -0.00291 3.07536 D55 -2.47321 -0.00001 -0.00199 -0.00015 -0.00213 -2.47534 D56 0.52733 -0.00001 -0.00181 0.00015 -0.00167 0.52566 D57 1.24622 -0.00004 -0.00291 -0.00054 -0.00345 1.24277 D58 -2.03643 -0.00003 -0.00273 -0.00025 -0.00298 -2.03941 D59 -0.20198 0.00001 -0.00039 -0.00025 -0.00064 -0.20262 D60 -2.55484 0.00001 -0.00082 0.00001 -0.00081 -2.55566 D61 2.32039 0.00002 0.00060 0.00007 0.00066 2.32106 D62 -0.03247 0.00002 0.00017 0.00032 0.00049 -0.03198 D63 3.13499 0.00000 -0.00062 0.00027 -0.00035 3.13464 D64 -0.20771 0.00000 -0.00074 0.00004 -0.00070 -0.20842 D65 -0.02264 0.00001 -0.00072 0.00068 -0.00004 -0.02268 D66 2.91784 0.00001 -0.00085 0.00045 -0.00039 2.91745 D67 -2.83192 -0.00001 0.00083 -0.00041 0.00042 -2.83150 D68 0.51093 0.00001 0.00076 -0.00008 0.00068 0.51160 D69 0.50654 0.00001 0.00092 -0.00013 0.00080 0.50733 D70 -2.43380 0.00002 0.00085 0.00019 0.00105 -2.43275 D71 -0.26943 -0.00003 -0.00180 0.00028 -0.00152 -0.27096 D72 2.65566 -0.00004 -0.00178 -0.00002 -0.00180 2.65386 D73 2.73774 0.00003 0.00235 0.00007 0.00242 2.74017 D74 -0.25708 0.00003 0.00223 -0.00025 0.00197 -0.25510 D75 -0.11906 -0.00003 0.00051 -0.00019 0.00032 -0.11874 D76 3.00880 -0.00003 0.00012 0.00017 0.00029 3.00909 D77 1.19857 0.00003 0.00040 0.00019 0.00059 1.19916 D78 -1.95675 0.00003 0.00000 0.00055 0.00056 -1.95619 D79 -2.73676 0.00000 0.00094 -0.00021 0.00073 -2.73603 D80 0.39111 0.00001 0.00054 0.00015 0.00070 0.39180 D81 0.00976 -0.00001 0.00007 -0.00011 -0.00005 0.00972 D82 -3.13951 -0.00001 0.00019 -0.00020 -0.00001 -3.13953 D83 -3.12712 -0.00000 -0.00006 0.00001 -0.00005 -3.12716 D84 0.00679 -0.00000 0.00007 -0.00008 -0.00001 0.00678 D85 -3.01833 -0.00000 -0.00037 -0.00022 -0.00059 -3.01892 D86 0.12424 -0.00001 -0.00037 -0.00027 -0.00064 0.12360 D87 0.13127 -0.00000 -0.00050 -0.00013 -0.00063 0.13064 D88 -3.00934 -0.00001 -0.00050 -0.00017 -0.00068 -3.01002 D89 -3.13346 -0.00000 -0.00001 -0.00003 -0.00005 -3.13351 D90 0.01686 -0.00000 -0.00013 0.00001 -0.00011 0.01675 D91 0.00716 0.00000 -0.00002 0.00002 0.00000 0.00716 D92 -3.12571 0.00000 -0.00013 0.00006 -0.00007 -3.12577 D93 3.13500 0.00000 0.00002 0.00003 0.00005 3.13505 D94 -0.00525 0.00000 -0.00001 0.00006 0.00005 -0.00519 D95 -0.00564 -0.00000 0.00002 -0.00002 0.00000 -0.00563 D96 3.13730 0.00000 -0.00001 0.00002 0.00001 3.13731 D97 -0.00367 -0.00000 0.00002 -0.00003 -0.00001 -0.00369 D98 -3.14099 -0.00000 -0.00004 0.00002 -0.00002 -3.14102 D99 3.12931 -0.00000 0.00013 -0.00007 0.00005 3.12936 D100 -0.00801 0.00000 0.00007 -0.00003 0.00004 -0.00797 D101 -0.00140 0.00000 -0.00003 0.00004 0.00002 -0.00138 D102 -3.14065 0.00000 0.00000 0.00003 0.00003 -3.14062 D103 3.13594 0.00000 0.00003 -0.00000 0.00003 3.13597 D104 -0.00331 0.00000 0.00006 -0.00001 0.00005 -0.00327 D105 0.00289 -0.00000 0.00004 -0.00005 -0.00001 0.00288 D106 -3.14008 0.00000 -0.00000 0.00001 0.00000 -3.14007 D107 -3.14104 -0.00000 0.00001 -0.00004 -0.00003 -3.14107 D108 -0.00082 -0.00000 -0.00003 0.00002 -0.00001 -0.00084 D109 0.00067 0.00000 -0.00003 0.00004 0.00000 0.00067 D110 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D111 -3.13954 -0.00000 0.00000 -0.00002 -0.00002 -3.13955 D112 0.00069 -0.00000 0.00004 -0.00006 -0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000250 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.007571 0.000006 NO RMS Displacement 0.001215 0.000004 NO Predicted change in Energy=-8.514477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.624782 5.309436 7.287194 2 9 0 -1.113760 7.943320 3.843561 3 9 0 3.891884 9.616931 3.871151 4 8 0 3.107426 5.625301 4.901202 5 1 0 3.250376 5.388529 3.963043 6 7 0 5.272673 7.442187 0.953908 7 7 0 4.350824 6.047259 2.460510 8 7 0 4.954533 7.081324 3.085114 9 7 0 2.050921 7.543376 8.477817 10 7 0 -0.383104 9.404327 15.451999 11 6 0 4.564937 6.309640 1.183802 12 6 0 5.495884 7.902134 2.173036 13 6 0 4.937422 7.169636 4.537227 14 6 0 3.535173 6.926904 5.061445 15 6 0 2.420190 8.007942 4.922897 16 6 0 1.061550 7.518200 4.589487 17 6 0 0.117354 8.374860 4.156208 18 6 0 0.352177 9.805300 4.265185 19 6 0 1.641236 10.186501 4.208514 20 6 0 2.664364 9.347238 4.362535 21 6 0 3.070533 7.578933 6.294470 22 6 0 2.286854 6.921002 7.360629 23 6 0 0.989922 5.530033 8.864117 24 6 0 1.315912 6.767694 9.347640 25 6 0 0.950832 7.318416 10.666492 26 6 0 0.332775 6.523041 11.640739 27 6 0 -0.013798 7.054926 12.872355 28 6 0 0.261086 8.400312 13.146406 29 6 0 0.883181 9.204141 12.185015 30 6 0 1.224001 8.661708 10.955120 31 6 0 -0.095491 8.956763 14.423441 32 1 0 4.197626 5.662105 0.400901 33 1 0 6.026488 8.804285 2.440976 34 1 0 0.829237 6.467423 4.710922 35 1 0 -0.474978 10.443059 4.571835 36 1 0 3.699394 8.370425 6.689791 37 1 0 0.416593 4.746196 9.337002 38 1 0 0.125492 5.476892 11.443664 39 1 0 -0.491316 6.436117 13.623545 40 1 0 1.094310 10.244742 12.404544 41 1 0 1.705496 9.274499 10.202517 42 1 0 5.323912 8.145016 4.822029 43 1 0 5.580095 6.387927 4.951013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127920 0.000000 3 F 5.946731 5.278087 0.000000 4 O 2.826829 4.930540 4.196366 0.000000 5 H 3.701188 5.058351 4.277774 0.978079 0.000000 6 N 7.613557 7.027642 3.891837 4.854946 4.166784 7 N 5.592188 5.947232 3.865630 2.771474 1.975479 8 N 5.646619 6.175959 2.859437 2.971529 2.557433 9 N 2.567035 5.625966 5.376815 4.193732 5.144438 10 N 9.352207 11.722808 12.346528 11.738149 12.701374 11 C 6.848089 6.480033 4.314281 4.051138 3.209470 12 C 6.918246 6.817606 2.897747 4.281541 3.816365 13 C 4.690016 6.139753 2.743366 2.422052 2.519554 14 C 3.349591 4.912120 2.963154 1.379426 1.911594 15 C 3.674849 3.695666 2.420928 2.479867 2.910645 16 C 3.531783 2.338612 3.596036 2.804610 3.117513 17 C 4.633815 1.341498 3.983852 4.129845 4.332587 18 C 5.564607 2.407012 3.566549 5.046613 5.291381 19 C 5.767521 3.571421 2.345984 4.840875 5.066569 20 C 5.092957 4.063808 1.349444 3.786725 4.021739 21 C 2.868155 4.862925 3.271166 2.399840 3.204023 22 C 1.743812 4.997907 4.692612 2.898441 3.849732 23 C 1.714175 5.954446 7.074873 4.494174 5.399093 24 C 2.543100 6.130276 6.689224 4.928021 5.885417 25 C 3.988717 7.155797 7.753039 6.384051 7.344971 26 C 4.700582 8.056403 9.088779 7.343431 8.291352 27 C 6.076652 9.138834 10.141001 8.679006 9.633668 28 C 6.763397 9.414986 10.034600 9.153454 10.116365 29 C 6.301377 8.669330 8.851159 8.414826 9.368209 30 C 4.985182 7.520338 7.629723 7.029721 7.981794 31 C 8.196850 10.676975 11.299814 10.584439 11.547599 32 H 7.359683 6.728051 5.270366 4.630615 3.696076 33 H 7.421241 7.327458 2.694871 4.967855 4.657347 34 H 2.934451 2.589561 4.472630 2.436292 2.754133 35 H 6.175455 2.680880 4.499215 6.012727 6.308499 36 H 3.745739 5.608021 3.087970 3.329442 4.065523 37 H 2.445132 6.537696 8.104149 5.262103 6.109202 38 H 4.421782 8.085826 9.416399 7.191506 8.107552 39 H 6.774704 9.914998 11.155232 9.470355 10.412636 40 H 7.129229 9.135783 9.002186 9.038363 9.974485 41 H 4.922128 7.082129 6.706992 6.586804 7.511221 42 H 5.272677 6.514730 2.263053 3.356791 3.554663 43 H 4.718621 6.960848 3.800346 2.588083 2.720749 6 7 8 9 10 6 N 0.000000 7 N 2.250662 0.000000 8 N 2.184828 1.350513 0.000000 9 N 8.185299 6.613313 6.142125 0.000000 10 N 15.685421 14.228801 13.668451 7.617534 0.000000 11 C 1.355140 1.320860 2.088605 7.813132 15.415630 12 C 1.321986 2.198719 1.341147 7.193520 14.599655 13 C 3.609272 2.432402 1.454896 4.898961 12.346420 14 C 4.489574 2.864249 2.438096 3.775532 11.377791 15 C 4.920326 3.692557 3.264806 3.604114 10.985005 16 C 5.563881 4.185157 4.196346 4.012306 11.119292 17 C 6.140188 5.120097 5.120428 4.806907 11.353641 18 C 6.384367 5.776583 5.476705 5.074278 11.218120 19 C 5.595628 5.246972 4.677830 5.037945 11.451013 20 C 4.695874 4.165539 3.465696 4.534950 11.500718 21 C 5.778384 4.322548 3.754602 2.409954 9.955903 22 C 7.087511 5.388373 5.042047 1.300432 8.875013 23 C 9.196178 7.250474 7.177849 2.308354 7.765020 24 C 9.304065 7.560574 7.249632 1.377866 6.863066 25 C 10.631458 8.972955 8.576895 2.459898 5.388087 26 C 11.809139 10.032332 9.740176 3.741281 4.831148 27 C 13.044007 11.334542 10.976115 4.879920 3.508651 28 C 13.217072 11.681232 11.180240 5.072827 2.595917 29 C 12.186463 10.796132 10.192667 4.226710 3.509521 30 C 10.858325 9.421824 8.851637 2.841038 4.832824 31 C 14.578732 13.089945 12.552995 6.477283 1.158001 32 H 2.151798 2.100905 3.129231 8.566451 16.171668 33 H 2.152886 3.226364 2.128990 7.337471 14.516530 34 H 5.899952 4.200294 4.476404 4.103619 11.201157 35 H 7.424966 6.860694 6.556767 5.481334 10.930021 36 H 6.019732 4.869115 4.028753 2.568757 9.721730 37 H 10.056149 8.028517 8.070429 3.351633 7.728576 38 H 11.848664 9.943631 9.785663 4.095593 5.634728 39 H 13.955480 12.174189 11.879902 5.845298 3.487868 40 H 12.507201 11.274199 10.571674 4.861241 3.489417 41 H 10.080619 8.794971 8.125495 2.467933 5.651209 42 H 3.931788 3.305187 2.069965 4.943605 12.130629 43 H 4.145217 2.798172 2.086554 5.121375 12.447052 11 12 13 14 15 11 C 0.000000 12 C 2.093152 0.000000 13 C 3.481924 2.537288 0.000000 14 C 4.059254 3.624688 1.516584 0.000000 15 C 4.633034 4.127084 2.681036 1.559174 0.000000 16 C 5.033193 5.064579 3.891865 2.586733 1.482199 17 C 5.734224 5.751959 4.983051 3.820670 2.454689 18 C 6.281872 5.869996 5.295772 4.364706 2.817758 19 C 5.720748 4.921363 4.480443 3.865159 2.421411 20 C 4.789940 3.860019 3.152660 2.665483 1.472189 21 C 5.473872 4.793016 2.596286 1.470164 1.577405 22 C 6.611854 6.178317 3.880583 2.616215 2.672406 23 C 8.507395 8.408396 6.082190 4.784336 4.870208 24 C 8.798536 8.380576 6.034648 4.829279 4.726098 25 C 10.198078 9.650752 7.313202 6.184550 5.968529 26 C 11.282919 10.871843 8.490038 7.328408 7.189689 27 C 12.575474 12.064402 9.695469 8.580321 8.368180 28 C 12.884018 12.168243 9.874242 8.846308 8.511274 29 C 11.956595 11.100089 8.891836 7.934994 7.518753 30 C 10.591163 9.795455 7.563408 6.564029 6.184335 31 C 14.283378 13.507336 11.236604 10.244463 9.873665 32 H 1.080348 3.137461 4.464206 4.874344 5.395431 33 H 3.152756 1.080375 2.872701 4.074073 4.449661 34 H 5.140129 5.502441 4.171386 2.766962 2.224695 35 H 7.346065 6.918218 6.325391 5.355779 3.799347 36 H 5.942383 4.883415 2.758286 2.182254 2.211260 37 H 9.280506 9.331749 7.024870 5.723759 5.842749 38 H 11.210125 10.984873 8.585973 7.379782 7.361539 39 H 13.428659 13.004227 10.609921 9.474336 9.308532 40 H 12.386901 11.381801 9.280111 8.419439 7.920623 41 H 9.914838 8.984597 6.853562 5.940500 5.476252 42 H 4.145039 2.665657 1.087131 2.177316 2.908705 43 H 3.902379 3.164976 1.093306 2.117640 3.551090 16 17 18 19 20 16 C 0.000000 17 C 1.346516 0.000000 18 C 2.416446 1.453677 0.000000 19 C 2.756992 2.367909 1.345436 0.000000 20 C 2.442520 2.734108 2.359132 1.332244 0.000000 21 C 2.635653 3.731881 4.057606 3.632287 2.650330 22 C 3.088243 4.133854 4.652303 4.584335 3.875267 23 C 4.714913 5.569456 6.311482 6.616762 6.135067 24 C 4.823689 5.565114 5.998932 6.180994 5.772663 25 C 6.081296 6.647899 6.893454 7.099862 6.840481 26 C 7.158324 7.713225 8.072941 8.388740 8.147677 27 C 8.365220 8.816499 9.043333 9.359917 9.211096 28 C 8.639428 8.991383 8.992128 9.218524 9.155806 29 C 7.782433 8.107771 7.960343 8.072437 8.023981 30 C 6.469566 6.894357 6.842741 6.929342 6.782829 31 C 10.005741 10.285913 10.203459 10.434233 10.439880 32 H 5.551965 6.173329 6.847353 6.442298 5.623668 33 H 5.560641 6.168006 6.043805 4.925967 3.910380 34 H 1.082981 2.110167 3.401131 3.839700 3.432550 35 H 3.303942 2.191129 1.088557 2.162449 3.331681 36 H 3.477900 4.387491 4.375093 3.700119 2.727924 37 H 5.535239 6.332249 7.163938 7.576150 7.139144 38 H 7.212689 7.842532 8.385527 8.765003 8.459777 39 H 9.230195 9.682958 9.982072 10.356445 10.207803 40 H 8.277090 8.513868 8.184926 8.214464 8.242844 41 H 5.916532 6.315805 6.112702 6.063328 5.918623 42 H 4.314477 5.253989 5.271127 4.255134 2.954602 43 H 4.671774 5.866955 6.283306 5.522235 4.195870 21 22 23 24 25 21 C 0.000000 22 C 1.477741 0.000000 23 C 3.889733 2.424316 0.000000 24 C 3.613676 2.216855 1.368163 0.000000 25 C 4.865756 3.587705 2.539369 1.475109 0.000000 26 C 6.098591 4.721879 3.021181 2.506933 1.401347 27 C 7.283973 5.974116 4.404398 3.778127 2.421936 28 C 7.450952 6.306133 5.206505 4.267167 2.792171 29 C 6.490326 5.518852 4.953668 3.764867 2.422075 30 C 5.128718 4.132806 3.772860 2.485906 1.400843 31 C 8.831891 7.726785 6.620172 5.705071 4.230087 32 H 6.299104 7.326232 9.051676 9.464182 10.893456 33 H 5.008850 6.460232 8.794571 8.604606 9.779019 34 H 2.960826 3.057994 4.260699 4.671849 6.017291 35 H 4.872508 5.273516 6.686363 6.286804 6.995796 36 H 1.085452 2.132163 4.487401 3.913298 4.947269 37 H 4.932017 3.483347 1.080151 2.212542 2.944363 38 H 6.293333 4.840260 2.721052 2.734334 2.162497 39 H 8.228495 6.868585 5.066281 4.653963 3.406230 40 H 6.953057 6.157149 5.896948 4.635043 3.406581 41 H 4.473377 3.735405 4.040344 2.677061 2.147335 42 H 2.750682 4.143238 6.477661 6.200180 7.346077 43 H 3.085656 4.115319 6.092459 6.136596 7.413675 26 27 28 29 30 26 C 0.000000 27 C 1.385602 0.000000 28 C 2.407554 1.400260 0.000000 29 C 2.790606 2.428196 1.399077 0.000000 30 C 2.416248 2.791001 2.407751 1.386735 0.000000 31 C 3.721538 2.455510 1.437917 2.455513 3.722548 32 H 11.916888 13.236813 13.617709 12.743504 11.368008 33 H 11.057038 12.180271 12.165907 11.025416 9.776240 34 H 6.947800 8.225866 8.672730 7.959561 6.630290 35 H 8.123324 8.977236 8.845217 7.831987 6.841496 36 H 6.265687 7.330924 7.315103 6.230861 4.940188 37 H 2.910568 4.244313 5.280937 5.310570 4.312939 38 H 1.084542 2.133249 3.385867 3.875058 3.404181 39 H 2.149000 1.084082 2.156811 3.408895 3.875056 40 H 3.874841 3.409059 2.155585 1.084260 2.150266 41 H 3.394608 3.874340 3.393671 2.147429 1.083403 42 H 8.604479 9.720453 9.746416 8.663452 7.395340 43 H 8.503238 9.720298 9.975270 9.073194 7.758540 31 32 33 34 35 31 C 0.000000 32 H 15.030544 0.000000 33 H 13.456647 4.168925 0.000000 34 H 10.069010 5.529092 6.133922 0.000000 35 H 9.970317 7.879558 7.035283 4.186407 0.000000 36 H 8.634483 6.865374 4.863747 3.971794 5.119271 37 H 6.622912 9.746230 9.772113 4.953131 7.480371 38 H 4.586655 11.771117 11.266841 6.841508 8.499730 39 H 2.673980 14.050750 13.158261 9.009977 9.898954 40 H 2.674035 13.218115 11.210441 8.574976 7.990827 41 H 4.600077 10.739263 8.895707 6.229375 6.150168 42 H 11.055133 5.194202 2.568592 4.798830 6.242654 43 H 11.337464 4.810567 3.512598 4.757586 7.297382 36 37 38 39 40 36 H 0.000000 37 H 5.560535 0.000000 38 H 6.613972 2.248707 0.000000 39 H 8.329498 4.696230 2.460171 0.000000 40 H 6.554230 6.332702 4.959263 4.301837 0.000000 41 H 4.139109 4.787056 4.296356 4.958410 2.482709 42 H 2.485639 7.484567 8.831110 10.686622 8.932688 43 H 3.238933 6.970935 8.528610 10.586650 9.515903 41 42 43 41 H 0.000000 42 H 6.581665 0.000000 43 H 7.136043 1.780345 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276039 0.0637763 0.0618604 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2270284163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.001051 -0.000093 -0.000040 Rot= 1.000000 -0.000001 0.000011 -0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2077 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3222 3099. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320675 A.U. after 8 cycles NFock= 8 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 -0.000026012 -0.000034632 -0.000014748 2 9 -0.000124510 -0.000085309 -0.000015853 3 9 -0.000094214 -0.000025251 0.000062506 4 8 0.000000809 0.000024132 -0.000082966 5 1 0.000007038 0.000009516 0.000116125 6 7 0.000031022 0.000076162 -0.000260105 7 7 -0.000001408 0.000038356 0.000079379 8 7 0.000042038 -0.000097909 -0.000186608 9 7 -0.000031378 0.000018819 0.000060985 10 7 0.000011907 0.000023492 0.000011759 11 6 0.000051545 0.000038550 0.000155547 12 6 -0.000102135 -0.000071175 0.000176754 13 6 -0.000124174 0.000023484 0.000022953 14 6 0.000176537 -0.000064913 -0.000058579 15 6 -0.000114310 0.000067081 0.000142591 16 6 -0.000037990 0.000021696 -0.000015547 17 6 0.000201904 0.000101185 0.000018146 18 6 -0.000083506 -0.000032076 -0.000004635 19 6 0.000013763 0.000037707 -0.000045627 20 6 0.000128836 0.000003408 -0.000038170 21 6 -0.000067876 -0.000040305 -0.000038293 22 6 0.000003638 -0.000061133 0.000007824 23 6 0.000038009 0.000049047 -0.000007350 24 6 0.000019343 0.000024896 -0.000020826 25 6 0.000016525 0.000082563 0.000010899 26 6 0.000025261 -0.000011252 -0.000083617 27 6 -0.000019399 0.000078486 0.000105610 28 6 0.000031861 -0.000057318 -0.000093591 29 6 -0.000027344 0.000060762 0.000109794 30 6 -0.000008341 -0.000164781 -0.000076098 31 6 -0.000038395 -0.000030171 0.000041383 32 1 0.000005468 0.000017950 -0.000002988 33 1 0.000009153 -0.000004796 -0.000001938 34 1 -0.000004981 0.000002106 -0.000009485 35 1 0.000036020 0.000007798 0.000014066 36 1 0.000009822 0.000018651 -0.000025093 37 1 0.000011849 -0.000014232 -0.000031539 38 1 -0.000001879 0.000006000 0.000008842 39 1 0.000006526 -0.000000188 -0.000013823 40 1 0.000000453 -0.000023578 -0.000008826 41 1 0.000004802 0.000013158 -0.000003655 42 1 0.000007919 -0.000009016 -0.000004280 43 1 0.000015807 -0.000016971 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260105 RMS 0.000066360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171973 RMS 0.000033495 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.00D-06 DEPred=-8.51D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.3681D-01 3.3021D-02 Trust test= 1.18D+00 RLast= 1.10D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00564 0.01049 0.01101 0.01131 Eigenvalues --- 0.01443 0.01490 0.01669 0.01700 0.01710 Eigenvalues --- 0.01786 0.01799 0.01833 0.01927 0.02037 Eigenvalues --- 0.02091 0.02102 0.02117 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02329 0.02376 0.02388 0.02452 0.02518 Eigenvalues --- 0.02522 0.02554 0.02686 0.02915 0.03162 Eigenvalues --- 0.03501 0.04711 0.05732 0.05773 0.06769 Eigenvalues --- 0.08091 0.09176 0.09284 0.11289 0.12756 Eigenvalues --- 0.14053 0.15714 0.15809 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16026 0.16143 Eigenvalues --- 0.16412 0.17764 0.17992 0.20341 0.20972 Eigenvalues --- 0.22000 0.22656 0.22941 0.23207 0.23324 Eigenvalues --- 0.23840 0.24040 0.24343 0.24551 0.24671 Eigenvalues --- 0.24997 0.25046 0.25268 0.25922 0.26585 Eigenvalues --- 0.29700 0.30071 0.30565 0.31536 0.33137 Eigenvalues --- 0.33364 0.33816 0.34208 0.34647 0.35004 Eigenvalues --- 0.35065 0.35198 0.35224 0.35335 0.35376 Eigenvalues --- 0.35437 0.35439 0.35502 0.35636 0.35748 Eigenvalues --- 0.35939 0.35962 0.36309 0.40280 0.41906 Eigenvalues --- 0.42489 0.42993 0.43276 0.45734 0.46394 Eigenvalues --- 0.46821 0.47705 0.48174 0.48961 0.49481 Eigenvalues --- 0.50772 0.51365 0.51858 0.53309 0.54460 Eigenvalues --- 0.54963 0.56930 0.58298 0.59721 0.62284 Eigenvalues --- 0.64497 0.66827 1.29882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.33089263D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40559 -0.11645 0.00247 -0.35364 -0.07733 RFO-DIIS coefs: 0.07708 0.04316 0.06203 -0.01758 -0.02533 Iteration 1 RMS(Cart)= 0.00135532 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29533 -0.00001 0.00031 -0.00015 0.00016 3.29548 R2 3.23932 -0.00002 -0.00009 0.00001 -0.00008 3.23924 R3 2.53506 0.00015 -0.00018 0.00024 0.00006 2.53513 R4 2.55008 -0.00011 0.00012 -0.00017 -0.00005 2.55003 R5 1.84830 -0.00011 -0.00037 0.00003 -0.00034 1.84796 R6 2.60674 -0.00004 0.00027 -0.00017 0.00010 2.60684 R7 2.56084 0.00003 0.00022 -0.00003 0.00019 2.56104 R8 2.49819 0.00008 -0.00000 0.00014 0.00014 2.49833 R9 2.55210 -0.00014 0.00005 -0.00014 -0.00009 2.55201 R10 2.49606 0.00001 -0.00011 0.00004 -0.00007 2.49599 R11 2.53440 -0.00007 0.00006 -0.00016 -0.00010 2.53430 R12 2.74935 0.00004 0.00008 -0.00002 0.00006 2.74941 R13 2.45746 0.00004 -0.00001 0.00003 0.00002 2.45748 R14 2.60379 -0.00006 0.00025 -0.00019 0.00006 2.60384 R15 2.18830 0.00002 0.00008 -0.00004 0.00005 2.18835 R16 2.04156 -0.00001 -0.00007 0.00004 -0.00003 2.04153 R17 2.04161 -0.00000 -0.00008 0.00005 -0.00003 2.04159 R18 2.86593 -0.00005 0.00027 -0.00026 0.00001 2.86594 R19 2.05438 -0.00001 -0.00008 0.00001 -0.00007 2.05431 R20 2.06605 0.00002 -0.00021 0.00016 -0.00005 2.06600 R21 2.94641 0.00007 0.00009 0.00038 0.00047 2.94688 R22 2.77821 0.00001 -0.00015 0.00005 -0.00009 2.77811 R23 2.80095 -0.00002 -0.00025 0.00001 -0.00024 2.80071 R24 2.78203 0.00000 -0.00002 0.00006 0.00004 2.78208 R25 2.98086 -0.00002 -0.00038 -0.00003 -0.00041 2.98046 R26 2.54455 -0.00004 0.00012 -0.00010 0.00002 2.54457 R27 2.04654 -0.00000 -0.00002 0.00002 0.00000 2.04654 R28 2.74705 -0.00001 0.00004 -0.00012 -0.00008 2.74697 R29 2.54251 0.00003 0.00015 0.00001 0.00015 2.54266 R30 2.05707 -0.00002 -0.00000 -0.00003 -0.00003 2.05704 R31 2.51758 0.00003 -0.00008 0.00009 0.00000 2.51758 R32 2.79253 -0.00000 0.00012 -0.00007 0.00005 2.79258 R33 2.05121 0.00001 -0.00008 0.00007 -0.00001 2.05120 R34 2.58545 0.00001 0.00002 -0.00002 0.00000 2.58546 R35 2.04119 -0.00001 -0.00005 0.00002 -0.00004 2.04115 R36 2.78755 0.00001 0.00003 -0.00001 0.00002 2.78757 R37 2.64816 -0.00001 0.00014 -0.00010 0.00004 2.64820 R38 2.64721 -0.00010 0.00027 -0.00029 -0.00002 2.64719 R39 2.61841 0.00008 -0.00006 0.00015 0.00009 2.61849 R40 2.04949 -0.00001 -0.00011 0.00004 -0.00007 2.04942 R41 2.64611 -0.00007 0.00014 -0.00017 -0.00003 2.64608 R42 2.04862 -0.00001 -0.00004 -0.00000 -0.00005 2.04857 R43 2.64387 -0.00003 0.00012 -0.00010 0.00002 2.64389 R44 2.71727 0.00005 -0.00026 0.00023 -0.00003 2.71724 R45 2.62055 0.00009 -0.00017 0.00021 0.00005 2.62059 R46 2.04895 -0.00002 -0.00003 -0.00003 -0.00006 2.04890 R47 2.04733 0.00001 -0.00009 0.00008 -0.00002 2.04732 A1 1.55374 -0.00005 0.00009 -0.00015 -0.00006 1.55368 A2 1.86975 0.00002 -0.00004 0.00014 0.00010 1.86985 A3 1.79518 -0.00017 -0.00013 -0.00014 -0.00027 1.79491 A4 1.79515 -0.00006 -0.00006 -0.00003 -0.00009 1.79506 A5 1.91190 0.00005 0.00003 0.00005 0.00008 1.91197 A6 2.09766 0.00003 -0.00034 0.00021 -0.00013 2.09753 A7 2.27361 -0.00008 0.00031 -0.00026 0.00005 2.27367 A8 1.94946 -0.00002 -0.00005 -0.00000 -0.00006 1.94941 A9 1.99835 0.00011 0.00012 0.00006 0.00018 1.99853 A10 2.15982 -0.00007 0.00007 -0.00016 -0.00008 2.15974 A11 2.12501 -0.00004 -0.00019 0.00010 -0.00009 2.12492 A12 1.92418 0.00007 0.00005 0.00006 0.00011 1.92428 A13 2.21700 -0.00004 0.00020 -0.00013 0.00008 2.21708 A14 2.14199 -0.00003 -0.00025 0.00006 -0.00018 2.14181 A15 1.92427 0.00007 -0.00004 0.00013 0.00009 1.92435 A16 1.88784 -0.00003 0.00026 -0.00013 0.00012 1.88796 A17 1.90438 -0.00002 0.00004 -0.00013 -0.00009 1.90429 A18 1.96249 -0.00002 0.00032 -0.00015 0.00017 1.96266 A19 1.87366 -0.00000 -0.00054 0.00029 -0.00025 1.87341 A20 1.91067 0.00001 -0.00004 -0.00001 -0.00005 1.91062 A21 1.97968 0.00000 -0.00023 0.00007 -0.00015 1.97952 A22 2.00661 0.00002 -0.00011 0.00005 -0.00005 2.00656 A23 2.00194 -0.00001 -0.00014 -0.00002 -0.00016 2.00178 A24 2.11708 -0.00001 0.00029 -0.00003 0.00026 2.11734 A25 2.10730 0.00002 0.00040 -0.00005 0.00035 2.10766 A26 2.03353 0.00003 -0.00022 -0.00010 -0.00032 2.03321 A27 2.14834 -0.00003 -0.00049 -0.00003 -0.00052 2.14782 A28 1.94658 -0.00001 0.00011 0.00001 0.00012 1.94670 A29 2.07561 0.00002 0.00031 0.00016 0.00047 2.07608 A30 2.10599 0.00000 0.00022 -0.00002 0.00019 2.10618 A31 2.10010 0.00000 0.00038 -0.00014 0.00024 2.10034 A32 2.08518 0.00001 -0.00024 0.00015 -0.00009 2.08509 A33 2.09780 -0.00001 -0.00014 0.00000 -0.00014 2.09766 A34 2.11046 -0.00007 0.00013 -0.00028 -0.00015 2.11031 A35 2.07403 0.00004 0.00022 0.00003 0.00025 2.07428 A36 2.08133 0.00003 -0.00040 0.00024 -0.00016 2.08116 A37 2.01574 -0.00002 -0.00002 0.00008 0.00006 2.01580 A38 2.06563 0.00003 -0.00010 0.00013 0.00003 2.06566 A39 2.18205 -0.00002 0.00010 -0.00024 -0.00014 2.18191 A40 2.15608 -0.00002 0.00003 -0.00015 -0.00012 2.15596 A41 2.06155 -0.00002 -0.00037 0.00009 -0.00028 2.06127 A42 2.13009 0.00001 0.00018 -0.00015 0.00003 2.13012 A43 2.08257 0.00002 0.00025 0.00007 0.00032 2.08289 A44 2.18370 0.00002 0.00003 0.00003 0.00006 2.18377 A45 2.03281 -0.00004 -0.00032 0.00003 -0.00029 2.03252 A46 2.12914 0.00001 -0.00011 0.00014 0.00003 2.12917 A47 1.93608 -0.00004 0.00013 -0.00030 -0.00017 1.93592 A48 1.94887 0.00002 0.00014 -0.00003 0.00011 1.94898 A49 1.99280 0.00003 -0.00008 0.00013 0.00004 1.99284 A50 2.19251 0.00000 -0.00017 0.00007 -0.00009 2.19242 A51 2.09780 -0.00004 0.00025 -0.00019 0.00005 2.09786 A52 1.93187 0.00005 -0.00006 0.00015 0.00009 1.93197 A53 2.10126 -0.00006 0.00019 -0.00028 -0.00009 2.10117 A54 2.25004 0.00001 -0.00013 0.00013 -0.00000 2.25004 A55 1.99683 -0.00002 0.00010 -0.00011 -0.00001 1.99682 A56 2.07860 -0.00001 0.00005 -0.00004 0.00001 2.07860 A57 2.20773 0.00003 -0.00015 0.00016 0.00001 2.20774 A58 2.11628 0.00002 -0.00018 0.00015 -0.00003 2.11625 A59 2.08743 -0.00000 0.00007 -0.00004 0.00002 2.08745 A60 2.07947 -0.00002 0.00011 -0.00010 0.00000 2.07948 A61 2.10645 0.00001 -0.00007 0.00006 -0.00001 2.10644 A62 2.10070 0.00000 0.00013 -0.00004 0.00009 2.10079 A63 2.07600 -0.00001 -0.00006 -0.00002 -0.00008 2.07592 A64 2.08712 -0.00001 -0.00014 0.00006 -0.00007 2.08705 A65 2.10247 -0.00000 -0.00007 0.00001 -0.00006 2.10241 A66 2.09359 0.00001 0.00021 -0.00008 0.00013 2.09372 A67 2.09998 0.00000 0.00028 -0.00014 0.00014 2.10012 A68 2.09088 -0.00001 -0.00016 0.00010 -0.00006 2.09082 A69 2.09232 0.00000 -0.00012 0.00005 -0.00007 2.09225 A70 2.08747 -0.00001 -0.00018 0.00006 -0.00012 2.08734 A71 2.09308 0.00001 0.00018 -0.00006 0.00013 2.09321 A72 2.10264 -0.00000 -0.00000 -0.00000 -0.00001 2.10263 A73 2.10586 0.00002 -0.00000 0.00006 0.00006 2.10593 A74 2.07821 -0.00000 0.00012 -0.00006 0.00006 2.07826 A75 2.09911 -0.00002 -0.00011 -0.00001 -0.00012 2.09900 A76 3.14099 0.00006 0.00030 0.00010 0.00040 3.14139 A77 3.14136 0.00001 -0.00013 0.00066 0.00053 3.14189 D1 0.00892 -0.00001 0.00009 -0.00024 -0.00014 0.00878 D2 3.13748 -0.00000 -0.00018 0.00012 -0.00006 3.13742 D3 -0.01009 0.00001 -0.00007 0.00023 0.00016 -0.00993 D4 3.12725 0.00000 0.00001 0.00010 0.00011 3.12736 D5 -0.90005 0.00002 0.00005 0.00025 0.00030 -0.89974 D6 1.64334 0.00003 0.00010 0.00038 0.00048 1.64382 D7 2.86393 0.00000 -0.00015 0.00026 0.00011 2.86404 D8 -0.00687 0.00001 0.00001 0.00016 0.00018 -0.00670 D9 3.13459 -0.00000 -0.00009 0.00001 -0.00009 3.13450 D10 0.00544 -0.00001 -0.00004 -0.00002 -0.00006 0.00539 D11 -3.13065 -0.00001 -0.00070 0.00030 -0.00040 -3.13105 D12 -0.00160 0.00001 -0.00005 0.00021 0.00017 -0.00144 D13 3.13529 -0.00000 0.00072 -0.00053 0.00020 3.13549 D14 0.00535 -0.00001 0.00002 -0.00023 -0.00021 0.00514 D15 -3.13611 0.00000 0.00012 -0.00008 0.00004 -3.13607 D16 -0.00259 -0.00000 0.00006 -0.00012 -0.00007 -0.00266 D17 3.13379 -0.00000 0.00068 -0.00043 0.00025 3.13404 D18 -3.13886 0.00001 -0.00081 0.00071 -0.00010 -3.13896 D19 -0.00248 0.00001 -0.00019 0.00041 0.00022 -0.00226 D20 -0.82536 -0.00001 -0.00134 0.00007 -0.00126 -0.82662 D21 -2.97770 -0.00001 -0.00187 0.00027 -0.00161 -2.97931 D22 1.22830 0.00001 -0.00199 0.00043 -0.00157 1.22673 D23 2.31044 -0.00003 -0.00039 -0.00084 -0.00122 2.30921 D24 0.15809 -0.00002 -0.00093 -0.00064 -0.00157 0.15652 D25 -1.91909 -0.00000 -0.00105 -0.00048 -0.00153 -1.92062 D26 -0.00506 0.00000 -0.00009 0.00017 0.00008 -0.00499 D27 -3.13440 0.00000 0.00017 -0.00017 0.00000 -3.13439 D28 -0.00306 0.00000 0.00004 0.00002 0.00005 -0.00301 D29 -3.13761 0.00000 0.00002 -0.00001 0.00002 -3.13760 D30 1.20589 0.00002 0.00058 0.00013 0.00072 1.20661 D31 -1.29535 -0.00001 0.00071 -0.00004 0.00066 -1.29469 D32 -2.59961 0.00002 0.00057 0.00013 0.00070 -2.59890 D33 -2.96907 0.00001 0.00110 -0.00005 0.00105 -2.96802 D34 0.81287 -0.00001 0.00122 -0.00022 0.00100 0.81387 D35 -0.49139 0.00002 0.00108 -0.00005 0.00104 -0.49035 D36 -0.86663 0.00001 0.00088 0.00004 0.00093 -0.86571 D37 2.91531 -0.00002 0.00101 -0.00013 0.00087 2.91618 D38 1.61105 0.00001 0.00087 0.00005 0.00091 1.61196 D39 -0.03837 -0.00003 -0.00067 -0.00033 -0.00100 -0.03937 D40 -2.56124 -0.00001 0.00036 -0.00012 0.00024 -2.56100 D41 2.45377 -0.00001 -0.00083 -0.00015 -0.00098 2.45279 D42 -0.06910 0.00001 0.00020 0.00007 0.00026 -0.06884 D43 0.07294 0.00001 0.00005 0.00021 0.00026 0.07320 D44 2.66797 -0.00000 -0.00025 0.00028 0.00003 2.66800 D45 -2.39690 -0.00000 0.00010 0.00018 0.00027 -2.39663 D46 0.19813 -0.00001 -0.00021 0.00024 0.00004 0.19817 D47 -2.87819 0.00002 0.00226 0.00021 0.00247 -2.87572 D48 0.27902 0.00002 0.00206 0.00000 0.00206 0.28108 D49 -0.28623 -0.00001 0.00115 0.00002 0.00117 -0.28506 D50 2.87098 -0.00001 0.00095 -0.00020 0.00076 2.87174 D51 2.29001 0.00001 0.00225 0.00025 0.00251 2.29252 D52 -0.83596 0.00000 0.00205 0.00004 0.00210 -0.83387 D53 0.07436 -0.00001 -0.00329 -0.00025 -0.00354 0.07082 D54 3.07536 -0.00001 -0.00283 -0.00011 -0.00294 3.07242 D55 -2.47534 -0.00000 -0.00221 -0.00002 -0.00223 -2.47757 D56 0.52566 -0.00000 -0.00176 0.00012 -0.00163 0.52403 D57 1.24277 -0.00002 -0.00337 -0.00033 -0.00370 1.23907 D58 -2.03941 -0.00003 -0.00291 -0.00019 -0.00310 -2.04251 D59 -0.20262 -0.00000 -0.00059 -0.00030 -0.00088 -0.20351 D60 -2.55566 0.00001 -0.00086 -0.00003 -0.00088 -2.55654 D61 2.32106 0.00001 0.00059 -0.00002 0.00057 2.32162 D62 -0.03198 0.00002 0.00032 0.00025 0.00057 -0.03141 D63 3.13464 0.00000 -0.00040 0.00015 -0.00025 3.13439 D64 -0.20842 0.00000 -0.00073 0.00011 -0.00062 -0.20903 D65 -0.02268 0.00001 -0.00020 0.00036 0.00016 -0.02252 D66 2.91745 0.00001 -0.00053 0.00032 -0.00020 2.91724 D67 -2.83150 -0.00001 0.00046 -0.00040 0.00006 -2.83144 D68 0.51160 0.00000 0.00057 -0.00024 0.00032 0.51193 D69 0.50733 0.00000 0.00079 -0.00033 0.00046 0.50779 D70 -2.43275 0.00002 0.00090 -0.00017 0.00073 -2.43202 D71 -0.27096 -0.00000 -0.00157 0.00053 -0.00103 -0.27199 D72 2.65386 -0.00001 -0.00171 0.00041 -0.00129 2.65256 D73 2.74017 0.00001 0.00248 -0.00023 0.00225 2.74242 D74 -0.25510 0.00001 0.00205 -0.00039 0.00165 -0.25345 D75 -0.11874 -0.00003 0.00055 -0.00022 0.00032 -0.11842 D76 3.00909 -0.00003 0.00025 0.00016 0.00041 3.00950 D77 1.19916 0.00003 0.00069 0.00007 0.00076 1.19992 D78 -1.95619 0.00003 0.00040 0.00045 0.00085 -1.95534 D79 -2.73603 -0.00000 0.00096 -0.00030 0.00066 -2.73537 D80 0.39180 0.00000 0.00067 0.00007 0.00074 0.39254 D81 0.00972 -0.00001 0.00004 -0.00019 -0.00016 0.00956 D82 -3.13953 -0.00001 0.00005 -0.00017 -0.00012 -3.13964 D83 -3.12716 -0.00000 -0.00005 -0.00005 -0.00010 -3.12726 D84 0.00678 -0.00000 -0.00003 -0.00002 -0.00006 0.00672 D85 -3.01892 -0.00000 -0.00053 -0.00022 -0.00074 -3.01967 D86 0.12360 -0.00001 -0.00059 -0.00019 -0.00078 0.12282 D87 0.13064 -0.00000 -0.00055 -0.00024 -0.00079 0.12986 D88 -3.01002 -0.00001 -0.00060 -0.00021 -0.00082 -3.01084 D89 -3.13351 -0.00000 -0.00004 -0.00001 -0.00004 -3.13355 D90 0.01675 -0.00000 -0.00014 0.00004 -0.00010 0.01665 D91 0.00716 -0.00000 0.00002 -0.00003 -0.00001 0.00715 D92 -3.12577 0.00000 -0.00008 0.00001 -0.00007 -3.12584 D93 3.13505 0.00000 0.00005 -0.00000 0.00005 3.13509 D94 -0.00519 0.00000 0.00004 0.00002 0.00006 -0.00514 D95 -0.00563 0.00000 -0.00001 0.00002 0.00001 -0.00562 D96 3.13731 0.00000 -0.00002 0.00004 0.00003 3.13734 D97 -0.00369 -0.00000 -0.00002 0.00002 0.00000 -0.00368 D98 -3.14102 0.00000 -0.00005 0.00002 -0.00003 -3.14104 D99 3.12936 -0.00000 0.00009 -0.00003 0.00006 3.12943 D100 -0.00797 -0.00000 0.00006 -0.00002 0.00003 -0.00793 D101 -0.00138 0.00000 -0.00001 0.00001 0.00001 -0.00138 D102 -3.14062 -0.00000 0.00003 -0.00004 -0.00002 -3.14064 D103 3.13597 0.00000 0.00003 0.00001 0.00003 3.13600 D104 -0.00327 -0.00000 0.00006 -0.00005 0.00001 -0.00326 D105 0.00288 -0.00000 0.00002 -0.00002 -0.00000 0.00288 D106 -3.14007 0.00000 0.00002 -0.00001 0.00001 -3.14006 D107 -3.14107 0.00000 -0.00001 0.00003 0.00002 -3.14105 D108 -0.00084 0.00000 -0.00001 0.00005 0.00003 -0.00081 D109 0.00067 0.00000 -0.00001 0.00001 -0.00001 0.00066 D110 3.14090 -0.00000 -0.00001 -0.00001 -0.00002 3.14088 D111 -3.13955 -0.00000 -0.00001 -0.00001 -0.00002 -3.13957 D112 0.00067 -0.00000 -0.00000 -0.00003 -0.00003 0.00064 Item Value Threshold Converged? Maximum Force 0.000172 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.008750 0.000006 NO RMS Displacement 0.001355 0.000004 NO Predicted change in Energy=-6.131022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625587 5.308988 7.288009 2 9 0 -1.112662 7.942236 3.840600 3 9 0 3.893609 9.617036 3.874934 4 8 0 3.107009 5.625241 4.901617 5 1 0 3.249822 5.388326 3.963662 6 7 0 5.270875 7.443935 0.953649 7 7 0 4.350476 6.047537 2.460050 8 7 0 4.953806 7.081631 3.084869 9 7 0 2.051074 7.543370 8.478284 10 7 0 -0.383065 9.404740 15.452219 11 6 0 4.564036 6.310687 1.183446 12 6 0 5.494203 7.903281 2.173062 13 6 0 4.937276 7.169009 4.537076 14 6 0 3.535111 6.926795 5.061775 15 6 0 2.420049 8.008182 4.923798 16 6 0 1.061735 7.518386 4.589709 17 6 0 0.118051 8.374428 4.154065 18 6 0 0.352753 9.804940 4.261788 19 6 0 1.641921 10.186186 4.205988 20 6 0 2.664837 9.347222 4.363033 21 6 0 3.070682 7.578757 6.294856 22 6 0 2.287220 6.920836 7.361219 23 6 0 0.990846 5.529665 8.864922 24 6 0 1.316314 6.767546 9.348237 25 6 0 0.950985 7.318354 10.666995 26 6 0 0.332390 6.523100 11.641029 27 6 0 -0.014380 7.055046 12.872615 28 6 0 0.260882 8.400327 13.146720 29 6 0 0.883497 9.204091 12.185599 30 6 0 1.224474 8.661538 10.955774 31 6 0 -0.095896 8.956832 14.423658 32 1 0 4.196777 5.663316 0.400408 33 1 0 6.024505 8.805450 2.441483 34 1 0 0.829174 6.467784 4.712182 35 1 0 -0.474606 10.442999 4.567205 36 1 0 3.699889 8.370078 6.689958 37 1 0 0.417886 4.745668 9.337943 38 1 0 0.124759 5.477066 11.443906 39 1 0 -0.492315 6.436318 13.623568 40 1 0 1.094918 10.244591 12.405178 41 1 0 1.706349 9.274272 10.203381 42 1 0 5.324757 8.143773 4.822507 43 1 0 5.579391 6.386436 4.950022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.129974 0.000000 3 F 5.945778 5.279099 0.000000 4 O 2.826570 4.929488 4.196099 0.000000 5 H 3.700773 5.056567 4.278355 0.977897 0.000000 6 N 7.613819 7.023698 3.892703 4.855555 4.167777 7 N 5.592823 5.944887 3.866775 2.772326 1.976575 8 N 5.646741 6.173638 2.859457 2.971919 2.557952 9 N 2.567150 5.628182 5.374556 4.193658 5.144222 10 N 9.352229 11.726078 12.343765 11.737991 12.701039 11 C 6.848618 6.476675 4.315730 4.051858 3.210531 12 C 6.918036 6.814166 2.897451 4.281725 3.816869 13 C 4.689840 6.138787 2.742354 2.421980 2.519352 14 C 3.349582 4.911637 2.962179 1.379480 1.911577 15 C 3.675093 3.695634 2.420724 2.480084 2.911018 16 C 3.532731 2.338550 3.596491 2.804359 3.117180 17 C 4.635859 1.341531 3.984574 4.129254 4.331403 18 C 5.567019 2.407178 3.566879 5.046304 5.290403 19 C 5.769417 3.571631 2.345982 4.840723 5.065918 20 C 5.093413 4.064040 1.349415 3.786652 4.021761 21 C 2.868188 4.863728 3.269222 2.399721 3.203832 22 C 1.743895 4.999721 4.690859 2.898321 3.849491 23 C 1.714132 5.957269 7.073374 4.493893 5.398638 24 C 2.543144 6.133016 6.687234 4.927868 5.885095 25 C 3.988757 7.158739 7.750811 6.383938 7.344681 26 C 4.700554 8.059083 9.086636 7.343320 8.291024 27 C 6.076679 9.141696 10.138759 8.678953 9.633400 28 C 6.763379 9.418086 10.032104 9.153321 10.116050 29 C 6.301501 8.672712 8.848641 8.414783 9.368020 30 C 4.985276 7.523649 7.627290 7.029641 7.981577 31 C 8.196814 10.680090 11.297238 10.584299 11.547276 32 H 7.360409 6.724474 5.272205 4.631406 3.697178 33 H 7.420549 7.324058 2.693357 4.967673 4.657535 34 H 2.934615 2.589284 4.473202 2.436041 2.754096 35 H 6.178321 2.681209 4.499195 6.012536 6.307562 36 H 3.745752 5.609147 3.084930 3.329234 4.065230 37 H 2.445015 6.540749 8.102798 5.261751 6.108663 38 H 4.421789 8.088173 9.414506 7.191476 8.107278 39 H 6.774636 9.917615 11.152989 9.470239 10.412284 40 H 7.129320 9.139269 8.999531 9.038271 9.974272 41 H 4.922336 7.085628 6.704538 6.586803 7.511123 42 H 5.272435 6.514992 2.261986 3.356735 3.554639 43 H 4.718012 6.959519 3.799270 2.587360 2.719562 6 7 8 9 10 6 N 0.000000 7 N 2.250845 0.000000 8 N 2.184925 1.350465 0.000000 9 N 8.185178 6.613918 6.142311 0.000000 10 N 15.685035 14.229325 13.668590 7.617447 0.000000 11 C 1.355242 1.320823 2.088464 7.813395 15.415734 12 C 1.322060 2.198695 1.341093 7.193087 14.599063 13 C 3.609408 2.432298 1.454927 4.899330 12.346856 14 C 4.489656 2.864767 2.438201 3.775588 11.377769 15 C 4.920129 3.693336 3.264978 3.603687 10.984328 16 C 5.562673 4.185052 4.195654 4.012534 11.119348 17 C 6.136780 5.118353 5.118499 4.808961 11.356097 18 C 6.380129 5.774610 5.474599 5.077187 11.221734 19 C 5.591686 5.245282 4.675869 5.040277 11.453773 20 C 4.694447 4.165411 3.464965 4.534962 11.500568 21 C 5.778193 4.322990 3.754638 2.410023 9.955897 22 C 7.087509 5.388983 5.042192 1.300442 8.874936 23 C 9.196267 7.251048 7.177929 2.308372 7.765071 24 C 9.304040 7.561196 7.249812 1.377895 6.863037 25 C 10.631384 8.973598 8.577135 2.459936 5.388048 26 C 11.809177 10.033023 9.740499 3.741361 4.831241 27 C 13.044037 11.335279 10.976499 4.880031 3.508753 28 C 13.216872 11.681838 11.180490 5.072816 2.595927 29 C 12.186220 10.796763 10.192916 4.226750 3.509308 30 C 10.858104 9.422432 8.851845 2.841042 4.832654 31 C 14.578485 13.090537 12.553247 6.477255 1.158026 32 H 2.151828 2.100803 3.129064 8.566839 16.171896 33 H 2.152982 3.226267 2.128825 7.336482 14.515349 34 H 5.899843 4.200985 4.476331 4.102859 11.200162 35 H 7.420426 6.858688 6.554675 5.484838 10.934802 36 H 6.019218 4.869249 4.028532 2.569075 9.722049 37 H 10.056268 8.029043 8.070453 3.351634 7.728703 38 H 11.848907 9.944436 9.786104 4.095756 5.634809 39 H 13.955519 12.174889 11.880271 5.845369 3.488184 40 H 12.506790 11.274728 10.571825 4.861206 3.489161 41 H 10.080353 8.795590 8.125691 2.467958 5.650927 42 H 3.932015 3.305243 2.070057 4.943905 12.130954 43 H 4.145418 2.797328 2.086492 5.122123 12.448179 11 12 13 14 15 11 C 0.000000 12 C 2.093062 0.000000 13 C 3.481789 2.537299 0.000000 14 C 4.059521 3.624393 1.516589 0.000000 15 C 4.633401 4.126497 2.681454 1.559422 0.000000 16 C 5.032621 5.063111 3.891613 2.586583 1.482070 17 C 5.731526 5.748857 4.982435 3.820455 2.454755 18 C 6.278606 5.866309 5.295447 4.364756 2.817855 19 C 5.717868 4.917776 4.480216 3.865251 2.421659 20 C 4.789287 3.858270 3.152599 2.665348 1.472212 21 C 5.473994 4.792489 2.596508 1.470114 1.577190 22 C 6.612189 6.177937 3.880744 2.616240 2.672262 23 C 8.507805 8.408048 6.082106 4.784264 4.870126 24 C 8.798877 8.380202 6.034883 4.829304 4.725788 25 C 10.198394 9.650382 7.313599 6.184620 5.968109 26 C 11.283306 10.871596 8.490484 7.328504 7.189227 27 C 12.575875 12.064179 9.696035 8.580475 8.367712 28 C 12.884241 12.167821 9.874755 8.846367 8.510713 29 C 11.956819 11.099622 8.892389 7.935112 7.518307 30 C 10.591391 9.794976 7.563876 6.564115 6.183931 31 C 14.283566 13.506897 11.237154 10.244517 9.873057 32 H 1.080332 3.137365 4.464020 4.874682 5.395944 33 H 3.152692 1.080360 2.872545 4.073372 4.448554 34 H 5.140608 5.501842 4.171196 2.766767 2.224520 35 H 7.342597 6.914388 6.325218 5.355942 3.799278 36 H 5.942181 4.882603 2.758368 2.182017 2.210946 37 H 9.280929 9.331400 7.024656 5.723637 5.842715 38 H 11.210671 10.984808 8.586461 7.379961 7.361163 39 H 13.429040 13.004017 10.610450 9.474441 9.307987 40 H 12.386995 11.381196 9.280622 8.419494 7.920135 41 H 9.915061 8.984067 6.854052 5.940633 5.475979 42 H 4.145077 2.665728 1.087096 2.177411 2.909635 43 H 3.901766 3.165373 1.093278 2.117441 3.551364 16 17 18 19 20 16 C 0.000000 17 C 1.346527 0.000000 18 C 2.416302 1.453634 0.000000 19 C 2.756994 2.367983 1.345517 0.000000 20 C 2.442531 2.734248 2.359128 1.332246 0.000000 21 C 2.635723 3.732842 4.059112 3.633650 2.650305 22 C 3.088712 4.135705 4.654749 4.586328 3.875444 23 C 4.715663 5.571950 6.314584 6.619120 6.135389 24 C 4.824123 5.567525 6.002181 6.183514 5.772825 25 C 6.081586 6.650363 6.896932 7.102568 6.840580 26 C 7.158467 7.715438 8.076143 8.391240 8.147711 27 C 8.365359 8.818810 9.046714 9.362573 9.211148 28 C 8.639539 8.993827 8.995743 9.221348 9.155806 29 C 7.782732 8.110474 7.964263 8.075513 8.024101 30 C 6.469935 6.897090 6.846657 6.932418 6.782997 31 C 10.005788 10.288319 10.207064 10.437054 10.439838 32 H 5.551578 6.170582 6.843963 6.439416 5.623202 33 H 5.558822 6.164813 6.039972 4.922089 3.908100 34 H 1.082981 2.110091 3.400947 3.839701 3.432597 35 H 3.303667 2.191098 1.088541 2.162433 3.331443 36 H 3.477970 4.388660 4.377003 3.701836 2.727769 37 H 5.536084 6.334855 7.167134 7.578552 7.139525 38 H 7.212831 7.844523 8.388402 8.767272 8.459839 39 H 9.230198 9.685056 9.985223 10.358923 10.207766 40 H 8.277369 8.516609 8.188949 8.217623 8.242937 41 H 5.917091 6.318752 6.116890 6.066667 5.918926 42 H 4.314934 5.254503 5.272068 4.256151 2.955432 43 H 4.671225 5.866165 6.283118 5.522260 4.195883 21 22 23 24 25 21 C 0.000000 22 C 1.477770 0.000000 23 C 3.889696 2.424266 0.000000 24 C 3.613725 2.216844 1.368164 0.000000 25 C 4.865854 3.587716 2.539383 1.475120 0.000000 26 C 6.098707 4.721899 3.021134 2.506941 1.401367 27 C 7.284147 5.974183 4.404415 3.778179 2.421986 28 C 7.451040 6.306106 5.206472 4.267129 2.792122 29 C 6.490481 5.518908 4.953769 3.764931 2.422131 30 C 5.128846 4.132832 3.772914 2.485924 1.400833 31 C 8.831972 7.726744 6.620124 5.705016 4.230022 32 H 6.299327 7.326708 9.052284 9.464673 10.893903 33 H 5.007827 6.459325 8.793695 8.603684 9.778094 34 H 2.960316 3.057539 4.260452 4.671206 6.016486 35 H 4.874189 5.276346 6.690200 6.290836 7.000226 36 H 1.085448 2.132259 4.487463 3.913564 4.947668 37 H 4.931946 3.483274 1.080130 2.212525 2.944365 38 H 6.293512 4.840356 2.721036 2.734405 2.162541 39 H 8.228617 6.868595 5.066212 4.653956 3.406233 40 H 6.953154 6.157147 5.897014 4.635056 3.406591 41 H 4.473560 3.735500 4.040483 2.677140 2.147354 42 H 2.750984 4.143340 6.477459 6.200311 7.346377 43 H 3.086070 4.115561 6.092228 6.137048 7.414472 26 27 28 29 30 26 C 0.000000 27 C 1.385647 0.000000 28 C 2.407530 1.400244 0.000000 29 C 2.790696 2.428284 1.399085 0.000000 30 C 2.416259 2.791031 2.407693 1.386759 0.000000 31 C 3.721492 2.455437 1.437901 2.455454 3.722472 32 H 11.917394 13.237322 13.618039 12.743847 11.368363 33 H 11.056263 12.179514 12.164933 11.024368 9.775181 34 H 6.946854 8.224909 8.671742 7.958787 6.629575 35 H 8.127474 8.981640 8.849946 7.837045 6.846480 36 H 6.266137 7.331462 7.315563 6.231349 4.940628 37 H 2.910461 4.244289 5.280906 5.310694 4.313004 38 H 1.084507 2.133211 3.385788 3.875114 3.404190 39 H 2.148984 1.084056 2.156855 3.408985 3.875061 40 H 3.874902 3.409140 2.155646 1.084230 2.150259 41 H 3.394635 3.874362 3.393583 2.147371 1.083394 42 H 8.604799 9.720903 9.746855 8.663960 7.395767 43 H 8.504073 9.721357 9.976380 9.074369 7.759539 31 32 33 34 35 31 C 0.000000 32 H 15.030829 0.000000 33 H 13.455659 4.168883 0.000000 34 H 10.067963 5.529856 6.132880 0.000000 35 H 9.975058 7.875873 7.031266 4.186071 0.000000 36 H 8.634951 6.865268 4.862400 3.971312 5.121473 37 H 6.622868 9.746877 9.771242 4.953030 7.484387 38 H 4.586544 11.771783 11.266268 6.840602 8.503455 39 H 2.674002 14.051231 13.157537 9.008892 9.903107 40 H 2.674065 13.218324 11.209245 8.574210 7.996036 41 H 4.599956 10.739623 8.894567 6.228890 6.155401 42 H 11.055616 5.194224 2.568412 4.799102 6.243735 43 H 11.338677 4.809731 3.513193 4.756862 7.297474 36 37 38 39 40 36 H 0.000000 37 H 5.560549 0.000000 38 H 6.614461 2.248544 0.000000 39 H 8.330003 4.696099 2.460055 0.000000 40 H 6.554647 6.332808 4.959289 4.301945 0.000000 41 H 4.139553 4.787209 4.296407 4.958407 2.482595 42 H 2.485717 7.484228 8.831435 10.687021 8.933189 43 H 3.239559 6.970444 8.529390 10.587658 9.517100 41 42 43 41 H 0.000000 42 H 6.582151 0.000000 43 H 7.137074 1.780263 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276066 0.0637711 0.0618577 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1913490675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.001257 -0.000349 0.000181 Rot= 1.000000 0.000005 0.000009 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3425. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3217 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2346 1827. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320745 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 0.000004705 0.000008208 -0.000013108 2 9 -0.000100074 -0.000059009 -0.000010682 3 9 -0.000065514 -0.000001371 0.000024939 4 8 -0.000000411 0.000103410 0.000018477 5 1 0.000020906 -0.000028687 -0.000023250 6 7 -0.000000469 -0.000000879 -0.000111769 7 7 0.000008324 0.000016461 0.000075010 8 7 0.000025169 -0.000089112 -0.000087086 9 7 -0.000033445 -0.000020749 0.000042741 10 7 0.000003621 -0.000009700 -0.000046695 11 6 0.000029983 0.000078855 0.000058702 12 6 -0.000054954 -0.000039501 0.000109355 13 6 -0.000122091 0.000021685 0.000011168 14 6 0.000136439 -0.000118729 -0.000053445 15 6 -0.000098534 0.000092521 0.000079203 16 6 -0.000034641 -0.000029902 -0.000018293 17 6 0.000178379 0.000121489 0.000035514 18 6 -0.000044559 -0.000086766 -0.000028554 19 6 -0.000016531 0.000062733 0.000008144 20 6 0.000099458 -0.000019755 -0.000030966 21 6 -0.000049427 -0.000021350 -0.000000408 22 6 -0.000004070 -0.000072022 0.000004598 23 6 0.000020767 0.000057198 0.000005974 24 6 0.000026908 0.000032888 -0.000025444 25 6 0.000012693 0.000056103 0.000018631 26 6 0.000024166 0.000034277 -0.000048354 27 6 0.000009341 0.000068796 0.000024403 28 6 0.000006416 -0.000041879 -0.000068487 29 6 -0.000034693 -0.000007440 0.000076620 30 6 -0.000008192 -0.000135844 -0.000058615 31 6 -0.000011892 0.000021258 0.000119150 32 1 0.000005488 0.000010441 -0.000017287 33 1 0.000007225 0.000014270 -0.000016347 34 1 -0.000011498 -0.000001545 -0.000007129 35 1 0.000021564 0.000020333 -0.000000042 36 1 0.000005600 0.000028358 -0.000008004 37 1 0.000001961 -0.000021504 -0.000020000 38 1 -0.000002930 -0.000015587 -0.000004330 39 1 -0.000000841 -0.000000149 0.000003688 40 1 -0.000000804 -0.000007538 0.000002391 41 1 0.000009161 0.000008647 -0.000014754 42 1 0.000003756 0.000000802 -0.000006172 43 1 0.000033541 -0.000029715 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178379 RMS 0.000050972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114065 RMS 0.000024641 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= -7.00D-07 DEPred=-6.13D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.10D-02 DXMaxT set to 3.19D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00515 0.01048 0.01100 0.01129 Eigenvalues --- 0.01444 0.01492 0.01671 0.01693 0.01786 Eigenvalues --- 0.01796 0.01827 0.01877 0.01918 0.02047 Eigenvalues --- 0.02091 0.02105 0.02122 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02327 0.02378 0.02395 0.02460 0.02517 Eigenvalues --- 0.02522 0.02555 0.02703 0.02921 0.03271 Eigenvalues --- 0.03506 0.04709 0.05725 0.05818 0.06770 Eigenvalues --- 0.08131 0.09151 0.09179 0.11319 0.12774 Eigenvalues --- 0.13711 0.15530 0.15804 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16035 0.16185 Eigenvalues --- 0.16416 0.17737 0.18029 0.20377 0.20992 Eigenvalues --- 0.21973 0.22450 0.22949 0.23247 0.23334 Eigenvalues --- 0.23816 0.23995 0.24360 0.24532 0.24666 Eigenvalues --- 0.24997 0.25078 0.25226 0.25961 0.26694 Eigenvalues --- 0.29484 0.30158 0.30654 0.31468 0.32149 Eigenvalues --- 0.33269 0.33408 0.34284 0.34571 0.34972 Eigenvalues --- 0.35061 0.35139 0.35231 0.35302 0.35410 Eigenvalues --- 0.35436 0.35479 0.35539 0.35607 0.35707 Eigenvalues --- 0.35925 0.35958 0.36482 0.40081 0.41896 Eigenvalues --- 0.42490 0.43125 0.43724 0.45732 0.46438 Eigenvalues --- 0.46938 0.47682 0.48229 0.48902 0.49521 Eigenvalues --- 0.50587 0.51476 0.52123 0.52980 0.54462 Eigenvalues --- 0.55037 0.56755 0.58450 0.60338 0.61413 Eigenvalues --- 0.62969 0.65021 1.30581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.46149982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33615 0.46961 -0.88570 -0.08943 0.07140 RFO-DIIS coefs: 0.19527 -0.01231 -0.03220 -0.04887 -0.00393 Iteration 1 RMS(Cart)= 0.00156049 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29548 -0.00004 0.00012 -0.00018 -0.00006 3.29542 R2 3.23924 0.00001 -0.00008 0.00006 -0.00002 3.23922 R3 2.53513 0.00011 0.00013 0.00009 0.00022 2.53535 R4 2.55003 -0.00007 -0.00012 -0.00001 -0.00013 2.54990 R5 1.84796 0.00003 -0.00033 0.00024 -0.00010 1.84786 R6 2.60684 -0.00007 0.00005 -0.00017 -0.00012 2.60672 R7 2.56104 -0.00003 0.00016 -0.00011 0.00006 2.56109 R8 2.49833 0.00003 0.00019 -0.00007 0.00012 2.49845 R9 2.55201 -0.00009 -0.00016 -0.00001 -0.00017 2.55184 R10 2.49599 0.00003 -0.00004 0.00005 0.00001 2.49600 R11 2.53430 -0.00004 -0.00015 0.00003 -0.00012 2.53417 R12 2.74941 -0.00001 0.00005 -0.00005 -0.00000 2.74941 R13 2.45748 0.00001 0.00004 -0.00003 0.00002 2.45750 R14 2.60384 -0.00007 -0.00006 -0.00001 -0.00007 2.60377 R15 2.18835 -0.00005 0.00004 -0.00005 -0.00001 2.18834 R16 2.04153 0.00001 -0.00002 0.00002 -0.00000 2.04153 R17 2.04159 0.00001 -0.00001 0.00002 0.00001 2.04160 R18 2.86594 -0.00007 -0.00010 -0.00007 -0.00017 2.86577 R19 2.05431 -0.00000 -0.00005 0.00001 -0.00004 2.05427 R20 2.06600 0.00004 0.00000 0.00007 0.00007 2.06607 R21 2.94688 0.00007 0.00055 0.00018 0.00073 2.94761 R22 2.77811 0.00003 -0.00006 0.00001 -0.00005 2.77806 R23 2.80071 0.00000 -0.00022 0.00002 -0.00020 2.80051 R24 2.78208 0.00002 0.00001 -0.00001 0.00000 2.78208 R25 2.98046 0.00000 -0.00027 0.00002 -0.00024 2.98021 R26 2.54457 -0.00003 -0.00003 0.00002 -0.00001 2.54456 R27 2.04654 0.00000 0.00000 0.00001 0.00001 2.04655 R28 2.74697 -0.00005 -0.00010 -0.00017 -0.00027 2.74670 R29 2.54266 0.00001 0.00016 0.00001 0.00018 2.54283 R30 2.05704 -0.00001 -0.00004 0.00003 -0.00001 2.05703 R31 2.51758 0.00004 0.00006 0.00008 0.00014 2.51772 R32 2.79258 -0.00001 0.00003 -0.00002 0.00001 2.79259 R33 2.05120 0.00002 0.00001 0.00003 0.00005 2.05124 R34 2.58546 -0.00001 0.00001 -0.00003 -0.00002 2.58544 R35 2.04115 0.00001 -0.00005 0.00006 0.00001 2.04116 R36 2.78757 -0.00000 0.00002 -0.00001 0.00001 2.78758 R37 2.64820 -0.00003 0.00000 -0.00004 -0.00004 2.64816 R38 2.64719 -0.00010 -0.00014 -0.00003 -0.00016 2.64703 R39 2.61849 0.00005 0.00016 -0.00007 0.00009 2.61859 R40 2.04942 0.00001 -0.00006 0.00007 0.00001 2.04943 R41 2.64608 -0.00006 -0.00010 0.00001 -0.00010 2.64598 R42 2.04857 0.00000 -0.00005 0.00004 -0.00001 2.04856 R43 2.64389 -0.00004 -0.00002 -0.00004 -0.00006 2.64383 R44 2.71724 0.00007 0.00004 0.00009 0.00013 2.71737 R45 2.62059 0.00007 0.00014 -0.00001 0.00013 2.62072 R46 2.04890 -0.00000 -0.00007 0.00004 -0.00003 2.04887 R47 2.04732 0.00002 0.00001 0.00003 0.00004 2.04735 A1 1.55368 -0.00003 -0.00020 0.00014 -0.00005 1.55362 A2 1.86985 0.00003 0.00016 0.00000 0.00016 1.87002 A3 1.79491 -0.00007 -0.00034 0.00006 -0.00029 1.79462 A4 1.79506 -0.00004 -0.00006 -0.00014 -0.00020 1.79485 A5 1.91197 0.00003 0.00004 0.00012 0.00016 1.91213 A6 2.09753 0.00002 -0.00001 0.00000 -0.00001 2.09753 A7 2.27367 -0.00005 -0.00004 -0.00012 -0.00016 2.27351 A8 1.94941 0.00001 -0.00010 0.00010 0.00001 1.94941 A9 1.99853 0.00006 0.00019 0.00007 0.00026 1.99879 A10 2.15974 -0.00005 -0.00012 -0.00010 -0.00022 2.15951 A11 2.12492 -0.00001 -0.00007 0.00003 -0.00004 2.12488 A12 1.92428 0.00003 0.00017 -0.00010 0.00007 1.92435 A13 2.21708 -0.00003 0.00002 -0.00012 -0.00010 2.21698 A14 2.14181 0.00001 -0.00019 0.00022 0.00003 2.14184 A15 1.92435 0.00002 0.00007 -0.00002 0.00005 1.92440 A16 1.88796 -0.00001 0.00011 -0.00014 -0.00003 1.88793 A17 1.90429 -0.00001 -0.00012 0.00001 -0.00010 1.90419 A18 1.96266 -0.00001 0.00006 0.00004 0.00010 1.96276 A19 1.87341 0.00001 -0.00010 0.00011 0.00001 1.87342 A20 1.91062 0.00000 -0.00004 0.00001 -0.00003 1.91059 A21 1.97952 -0.00001 -0.00013 0.00005 -0.00008 1.97944 A22 2.00656 0.00001 0.00003 -0.00018 -0.00015 2.00641 A23 2.00178 0.00001 -0.00007 0.00005 -0.00002 2.00176 A24 2.11734 0.00001 0.00014 0.00004 0.00019 2.11753 A25 2.10766 0.00001 0.00025 0.00002 0.00027 2.10792 A26 2.03321 0.00001 -0.00025 -0.00017 -0.00042 2.03279 A27 2.14782 -0.00001 -0.00041 0.00007 -0.00034 2.14748 A28 1.94670 -0.00000 0.00009 0.00007 0.00016 1.94686 A29 2.07608 0.00001 0.00043 -0.00001 0.00042 2.07650 A30 2.10618 -0.00000 0.00012 0.00001 0.00013 2.10631 A31 2.10034 -0.00002 0.00013 -0.00009 0.00004 2.10037 A32 2.08509 0.00002 -0.00002 0.00010 0.00008 2.08516 A33 2.09766 -0.00000 -0.00011 -0.00000 -0.00011 2.09755 A34 2.11031 -0.00006 -0.00025 -0.00004 -0.00029 2.11002 A35 2.07428 0.00001 0.00021 -0.00007 0.00014 2.07441 A36 2.08116 0.00004 -0.00004 0.00015 0.00010 2.08127 A37 2.01580 0.00001 0.00012 0.00011 0.00023 2.01604 A38 2.06566 0.00002 0.00003 0.00005 0.00007 2.06573 A39 2.18191 -0.00003 -0.00020 -0.00012 -0.00033 2.18158 A40 2.15596 -0.00003 -0.00028 -0.00005 -0.00033 2.15563 A41 2.06127 0.00001 -0.00021 0.00007 -0.00014 2.06113 A42 2.13012 -0.00002 -0.00008 -0.00007 -0.00015 2.12997 A43 2.08289 0.00001 0.00038 -0.00000 0.00037 2.08327 A44 2.18377 0.00001 0.00010 0.00003 0.00013 2.18390 A45 2.03252 -0.00001 -0.00018 -0.00005 -0.00024 2.03228 A46 2.12917 0.00000 0.00006 -0.00002 0.00004 2.12921 A47 1.93592 -0.00002 -0.00030 -0.00001 -0.00031 1.93561 A48 1.94898 0.00000 0.00006 0.00000 0.00006 1.94904 A49 1.99284 0.00002 0.00015 -0.00012 0.00003 1.99288 A50 2.19242 0.00003 -0.00005 0.00009 0.00005 2.19246 A51 2.09786 -0.00005 -0.00011 0.00002 -0.00008 2.09777 A52 1.93197 0.00003 0.00021 -0.00014 0.00007 1.93204 A53 2.10117 -0.00004 -0.00022 0.00002 -0.00020 2.10096 A54 2.25004 0.00001 0.00001 0.00012 0.00014 2.25017 A55 1.99682 -0.00002 -0.00007 0.00001 -0.00006 1.99676 A56 2.07860 -0.00001 -0.00002 -0.00000 -0.00002 2.07858 A57 2.20774 0.00003 0.00009 -0.00001 0.00008 2.20782 A58 2.11625 0.00003 0.00005 -0.00000 0.00005 2.11630 A59 2.08745 -0.00001 0.00000 -0.00001 -0.00001 2.08745 A60 2.07948 -0.00002 -0.00005 0.00001 -0.00004 2.07943 A61 2.10644 0.00001 0.00003 -0.00001 0.00002 2.10646 A62 2.10079 -0.00001 0.00005 -0.00002 0.00003 2.10082 A63 2.07592 -0.00001 -0.00008 0.00003 -0.00005 2.07587 A64 2.08705 0.00001 -0.00004 0.00005 0.00001 2.08705 A65 2.10241 -0.00000 -0.00003 -0.00001 -0.00004 2.10237 A66 2.09372 -0.00001 0.00008 -0.00004 0.00004 2.09375 A67 2.10012 -0.00003 0.00006 -0.00007 -0.00001 2.10011 A68 2.09082 0.00002 -0.00003 0.00006 0.00003 2.09085 A69 2.09225 0.00001 -0.00004 0.00001 -0.00002 2.09222 A70 2.08734 0.00001 -0.00008 0.00005 -0.00003 2.08731 A71 2.09321 -0.00001 0.00008 -0.00003 0.00005 2.09326 A72 2.10263 -0.00000 -0.00000 -0.00002 -0.00002 2.10261 A73 2.10593 0.00001 0.00009 -0.00003 0.00006 2.10598 A74 2.07826 -0.00001 0.00001 0.00002 0.00003 2.07829 A75 2.09900 -0.00000 -0.00009 0.00000 -0.00009 2.09891 A76 3.14139 0.00002 0.00062 -0.00029 0.00032 3.14171 A77 3.14189 -0.00002 -0.00017 -0.00019 -0.00035 3.14154 D1 0.00878 -0.00000 -0.00010 0.00008 -0.00001 0.00876 D2 3.13742 0.00000 0.00012 -0.00004 0.00008 3.13750 D3 -0.00993 -0.00000 0.00011 -0.00011 0.00000 -0.00993 D4 3.12736 0.00000 0.00003 0.00010 0.00012 3.12748 D5 -0.89974 0.00001 0.00014 0.00034 0.00048 -0.89926 D6 1.64382 0.00002 0.00026 0.00023 0.00049 1.64431 D7 2.86404 0.00001 -0.00001 0.00015 0.00014 2.86418 D8 -0.00670 -0.00000 0.00002 -0.00014 -0.00012 -0.00682 D9 3.13450 0.00000 -0.00006 0.00005 -0.00001 3.13449 D10 0.00539 0.00000 0.00002 0.00012 0.00014 0.00552 D11 -3.13105 0.00001 -0.00020 0.00028 0.00008 -3.13097 D12 -0.00144 -0.00000 0.00005 -0.00001 0.00004 -0.00140 D13 3.13549 -0.00001 -0.00004 -0.00051 -0.00056 3.13493 D14 0.00514 0.00000 -0.00004 0.00010 0.00005 0.00519 D15 -3.13607 -0.00000 0.00004 -0.00009 -0.00005 -3.13612 D16 -0.00266 -0.00000 -0.00005 -0.00007 -0.00012 -0.00277 D17 3.13404 -0.00000 0.00017 -0.00023 -0.00006 3.13398 D18 -3.13896 0.00001 0.00006 0.00049 0.00055 -3.13841 D19 -0.00226 0.00001 0.00027 0.00034 0.00061 -0.00166 D20 -0.82662 -0.00001 -0.00070 0.00012 -0.00057 -0.82719 D21 -2.97931 -0.00000 -0.00090 0.00019 -0.00071 -2.98002 D22 1.22673 0.00001 -0.00085 0.00025 -0.00059 1.22614 D23 2.30921 -0.00002 -0.00081 -0.00049 -0.00131 2.30791 D24 0.15652 -0.00002 -0.00101 -0.00043 -0.00144 0.15508 D25 -1.92062 -0.00000 -0.00096 -0.00036 -0.00132 -1.92195 D26 -0.00499 0.00000 0.00005 -0.00003 0.00002 -0.00496 D27 -3.13439 -0.00000 -0.00016 0.00008 -0.00007 -3.13446 D28 -0.00301 -0.00000 0.00004 -0.00006 -0.00002 -0.00303 D29 -3.13760 -0.00000 0.00008 -0.00010 -0.00002 -3.13761 D30 1.20661 0.00001 0.00070 -0.00009 0.00060 1.20722 D31 -1.29469 -0.00001 0.00063 0.00010 0.00073 -1.29396 D32 -2.59890 0.00002 0.00073 0.00011 0.00084 -2.59806 D33 -2.96802 -0.00000 0.00093 -0.00027 0.00067 -2.96735 D34 0.81387 -0.00001 0.00086 -0.00007 0.00079 0.81466 D35 -0.49035 0.00001 0.00096 -0.00006 0.00090 -0.48945 D36 -0.86571 0.00000 0.00086 -0.00016 0.00070 -0.86501 D37 2.91618 -0.00001 0.00079 0.00003 0.00082 2.91700 D38 1.61196 0.00002 0.00089 0.00005 0.00093 1.61289 D39 -0.03937 -0.00001 -0.00082 0.00005 -0.00076 -0.04013 D40 -2.56100 -0.00000 0.00016 0.00008 0.00025 -2.56075 D41 2.45279 -0.00000 -0.00080 -0.00006 -0.00086 2.45193 D42 -0.06884 0.00001 0.00018 -0.00004 0.00015 -0.06869 D43 0.07320 0.00002 0.00021 0.00024 0.00046 0.07365 D44 2.66800 0.00001 0.00017 0.00020 0.00037 2.66837 D45 -2.39663 0.00001 0.00020 0.00003 0.00023 -2.39640 D46 0.19817 0.00000 0.00016 -0.00001 0.00014 0.19831 D47 -2.87572 0.00001 0.00200 0.00012 0.00213 -2.87359 D48 0.28108 0.00001 0.00160 0.00020 0.00180 0.28288 D49 -0.28506 -0.00000 0.00097 0.00011 0.00108 -0.28398 D50 2.87174 -0.00001 0.00057 0.00019 0.00076 2.87249 D51 2.29252 0.00001 0.00206 0.00023 0.00229 2.29480 D52 -0.83387 0.00000 0.00165 0.00031 0.00196 -0.83191 D53 0.07082 -0.00000 -0.00288 -0.00008 -0.00297 0.06785 D54 3.07242 -0.00001 -0.00227 -0.00012 -0.00239 3.07003 D55 -2.47757 0.00000 -0.00185 0.00002 -0.00183 -2.47940 D56 0.52403 -0.00000 -0.00124 -0.00002 -0.00125 0.52278 D57 1.23907 -0.00001 -0.00307 -0.00009 -0.00316 1.23591 D58 -2.04251 -0.00002 -0.00246 -0.00013 -0.00258 -2.04509 D59 -0.20351 -0.00002 -0.00082 -0.00029 -0.00111 -0.20462 D60 -2.55654 -0.00000 -0.00060 -0.00026 -0.00087 -2.55741 D61 2.32162 -0.00000 0.00037 -0.00014 0.00023 2.32185 D62 -0.03141 0.00001 0.00059 -0.00012 0.00047 -0.03094 D63 3.13439 0.00000 -0.00002 -0.00010 -0.00012 3.13427 D64 -0.20903 0.00000 -0.00049 0.00011 -0.00038 -0.20942 D65 -0.02252 0.00001 0.00039 -0.00018 0.00021 -0.02231 D66 2.91724 0.00001 -0.00008 0.00003 -0.00005 2.91719 D67 -2.83144 -0.00001 -0.00022 -0.00024 -0.00047 -2.83190 D68 0.51193 -0.00000 0.00008 -0.00041 -0.00033 0.51160 D69 0.50779 -0.00000 0.00029 -0.00045 -0.00016 0.50763 D70 -2.43202 0.00001 0.00060 -0.00062 -0.00002 -2.43205 D71 -0.27199 0.00001 -0.00064 0.00061 -0.00003 -0.27202 D72 2.65256 0.00001 -0.00093 0.00082 -0.00012 2.65244 D73 2.74242 -0.00000 0.00179 -0.00039 0.00140 2.74382 D74 -0.25345 -0.00000 0.00116 -0.00036 0.00080 -0.25265 D75 -0.11842 -0.00002 0.00043 -0.00023 0.00020 -0.11822 D76 3.00950 -0.00002 0.00066 -0.00036 0.00030 3.00980 D77 1.19992 0.00002 0.00089 -0.00014 0.00075 1.20068 D78 -1.95534 0.00002 0.00112 -0.00027 0.00086 -1.95449 D79 -2.73537 -0.00001 0.00054 -0.00017 0.00036 -2.73501 D80 0.39254 -0.00000 0.00077 -0.00030 0.00047 0.39301 D81 0.00956 0.00000 -0.00011 0.00012 0.00001 0.00957 D82 -3.13964 0.00000 -0.00016 0.00016 0.00000 -3.13964 D83 -3.12726 -0.00000 -0.00002 -0.00011 -0.00013 -3.12739 D84 0.00672 -0.00000 -0.00006 -0.00007 -0.00013 0.00659 D85 -3.01967 -0.00001 -0.00061 -0.00032 -0.00093 -3.02060 D86 0.12282 -0.00001 -0.00067 -0.00025 -0.00091 0.12191 D87 0.12986 -0.00000 -0.00057 -0.00036 -0.00093 0.12893 D88 -3.01084 -0.00000 -0.00062 -0.00029 -0.00091 -3.01175 D89 -3.13355 -0.00000 -0.00005 0.00002 -0.00003 -3.13359 D90 0.01665 -0.00000 -0.00006 -0.00001 -0.00008 0.01657 D91 0.00715 -0.00000 0.00000 -0.00005 -0.00005 0.00709 D92 -3.12584 -0.00000 -0.00001 -0.00009 -0.00010 -3.12594 D93 3.13509 0.00000 0.00005 -0.00003 0.00002 3.13512 D94 -0.00514 0.00000 0.00007 -0.00004 0.00003 -0.00511 D95 -0.00562 0.00000 -0.00000 0.00005 0.00004 -0.00558 D96 3.13734 0.00000 0.00002 0.00003 0.00005 3.13738 D97 -0.00368 0.00000 -0.00002 0.00004 0.00002 -0.00366 D98 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D99 3.12943 -0.00000 -0.00000 0.00007 0.00006 3.12949 D100 -0.00793 0.00000 0.00001 0.00003 0.00004 -0.00789 D101 -0.00138 0.00000 0.00003 -0.00001 0.00002 -0.00136 D102 -3.14064 0.00000 0.00002 -0.00002 -0.00001 -3.14064 D103 3.13600 0.00000 0.00002 0.00003 0.00004 3.13605 D104 -0.00326 0.00000 0.00000 0.00002 0.00002 -0.00324 D105 0.00288 -0.00000 -0.00004 0.00001 -0.00003 0.00285 D106 -3.14006 -0.00000 0.00001 -0.00001 -0.00001 -3.14007 D107 -3.14105 -0.00000 -0.00002 0.00002 -0.00000 -3.14105 D108 -0.00081 -0.00000 0.00002 -0.00000 0.00002 -0.00079 D109 0.00066 0.00000 0.00002 -0.00002 -0.00000 0.00066 D110 3.14088 0.00000 -0.00000 -0.00001 -0.00001 3.14087 D111 -3.13957 -0.00000 -0.00002 -0.00000 -0.00003 -3.13960 D112 0.00064 -0.00000 -0.00004 0.00001 -0.00003 0.00061 Item Value Threshold Converged? Maximum Force 0.000114 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.009218 0.000006 NO RMS Displacement 0.001560 0.000004 NO Predicted change in Energy=-3.388210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.626159 5.308090 7.288856 2 9 0 -1.111503 7.940575 3.837730 3 9 0 3.894914 9.617187 3.878724 4 8 0 3.106783 5.624821 4.901650 5 1 0 3.249695 5.387885 3.963771 6 7 0 5.268966 7.446917 0.953901 7 7 0 4.349915 6.048389 2.459472 8 7 0 4.953337 7.081928 3.084930 9 7 0 2.051219 7.542811 8.478658 10 7 0 -0.383138 9.406284 15.451918 11 6 0 4.562587 6.313218 1.183064 12 6 0 5.492810 7.904851 2.173820 13 6 0 4.937246 7.168079 4.537213 14 6 0 3.535207 6.926163 5.062121 15 6 0 2.419939 8.007957 4.924649 16 6 0 1.062033 7.517924 4.589725 17 6 0 0.118868 8.373492 4.152043 18 6 0 0.353183 9.804006 4.258649 19 6 0 1.642377 10.185711 4.204375 20 6 0 2.665147 9.346916 4.363873 21 6 0 3.070809 7.577962 6.295266 22 6 0 2.287502 6.920035 7.361745 23 6 0 0.991370 5.529075 8.865695 24 6 0 1.316596 6.767103 9.348772 25 6 0 0.951176 7.318205 10.667387 26 6 0 0.331706 6.523473 11.641259 27 6 0 -0.015096 7.055744 12.872750 28 6 0 0.261000 8.400798 13.146868 29 6 0 0.884442 9.204065 12.185912 30 6 0 1.225441 8.661139 10.956180 31 6 0 -0.095806 8.957681 14.423713 32 1 0 4.195071 5.666667 0.399470 33 1 0 6.022949 8.806907 2.442970 34 1 0 0.829253 6.467446 4.712895 35 1 0 -0.474628 10.442300 4.562327 36 1 0 3.700180 8.369248 6.690243 37 1 0 0.418644 4.744940 9.338778 38 1 0 0.123332 5.477577 11.444156 39 1 0 -0.493714 6.437362 13.623543 40 1 0 1.096531 10.244422 12.405442 41 1 0 1.707965 9.273563 10.203922 42 1 0 5.325431 8.142337 4.823334 43 1 0 5.579102 6.384750 4.949229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.131768 0.000000 3 F 5.945130 5.279860 0.000000 4 O 2.826892 4.928345 4.196012 0.000000 5 H 3.701138 5.054914 4.279081 0.977844 0.000000 6 N 7.614216 7.019299 3.892645 4.855903 4.168499 7 N 5.593732 5.941974 3.867508 2.772908 1.977287 8 N 5.647089 6.171407 2.859704 2.972103 2.558230 9 N 2.567154 5.630207 5.372303 4.193791 5.144342 10 N 9.352436 11.728946 12.340382 11.738278 12.701281 11 C 6.849349 6.472313 4.316084 4.052300 3.211270 12 C 6.917930 6.810787 2.896905 4.281672 3.817147 13 C 4.689818 6.137866 2.741932 2.421788 2.519079 14 C 3.349772 4.911220 2.961660 1.379416 1.911594 15 C 3.675438 3.695540 2.420564 2.480247 2.911453 16 C 3.533683 2.338458 3.596893 2.803951 3.116849 17 C 4.637695 1.341649 3.984973 4.128528 4.330286 18 C 5.569191 2.407250 3.566946 5.045925 5.289505 19 C 5.771090 3.571963 2.345888 4.840703 5.065619 20 C 5.093833 4.064198 1.349349 3.786587 4.021903 21 C 2.868197 4.864433 3.267608 2.399629 3.203796 22 C 1.743861 5.001341 4.689332 2.898425 3.849614 23 C 1.714121 5.959685 7.071994 4.494195 5.398965 24 C 2.543187 6.135494 6.685217 4.928131 5.885350 25 C 3.988814 7.161438 7.748345 6.384192 7.344916 26 C 4.700657 8.061395 9.084298 7.343770 8.291444 27 C 6.076832 9.144212 10.136156 8.679407 9.633822 28 C 6.763490 9.421020 10.029128 9.153586 10.116284 29 C 6.301581 8.675963 8.845506 8.414883 9.368097 30 C 4.985256 7.526809 7.624335 7.029652 7.981577 31 C 8.197003 10.683126 11.294139 10.584622 11.547563 32 H 7.361490 6.719525 5.272752 4.632035 3.698067 33 H 7.419979 7.320948 2.691928 4.967374 4.657626 34 H 2.935088 2.588930 4.473811 2.435732 2.754120 35 H 6.181212 2.681283 4.499002 6.012466 6.306818 36 H 3.745743 5.610070 3.082193 3.329124 4.065110 37 H 2.444874 6.543315 8.101570 5.261976 6.108922 38 H 4.421961 8.090049 9.412596 7.192152 8.107919 39 H 6.774760 9.919851 11.150464 9.470756 10.412767 40 H 7.129329 9.142691 8.996070 9.038181 9.974160 41 H 4.922324 7.089052 6.701414 6.586660 7.510986 42 H 5.272226 6.515078 2.261382 3.356548 3.554509 43 H 4.717924 6.958463 3.798831 2.586912 2.718640 6 7 8 9 10 6 N 0.000000 7 N 2.251062 0.000000 8 N 2.184976 1.350377 0.000000 9 N 8.184440 6.614219 6.142231 0.000000 10 N 15.683683 14.229578 13.668321 7.617414 0.000000 11 C 1.355272 1.320826 2.088227 7.813101 15.415169 12 C 1.322124 2.198695 1.341028 7.192120 14.597566 13 C 3.609420 2.432215 1.454926 4.899445 12.346936 14 C 4.489385 2.864964 2.438164 3.775605 11.377711 15 C 4.919204 3.693483 3.264997 3.603233 10.983440 16 C 5.560804 4.184218 4.194848 4.012843 11.119428 17 C 6.132713 5.115923 5.116538 4.810780 11.358074 18 C 6.375120 5.771964 5.472545 5.079843 11.224510 19 C 5.587372 5.243365 4.674301 5.041981 11.455018 20 C 4.692311 4.164789 3.464344 4.534661 11.499579 21 C 5.777478 4.323080 3.754494 2.409979 9.955741 22 C 7.087115 5.389397 5.042225 1.300451 8.874945 23 C 9.196327 7.251841 7.178146 2.308291 7.765331 24 C 9.303614 7.561747 7.249877 1.377858 6.863146 25 C 10.630695 8.974058 8.577107 2.459894 5.388154 26 C 11.808849 10.033789 9.740745 3.741366 4.831431 27 C 13.043515 11.335980 10.976677 4.880055 3.508932 28 C 13.215826 11.682186 11.180342 5.072791 2.595992 29 C 12.184814 10.796825 10.192510 4.226685 3.509195 30 C 10.856796 9.422465 8.851423 2.840895 4.832642 31 C 14.577346 13.090893 12.553099 6.477288 1.158020 32 H 2.151728 2.100785 3.128838 8.566755 16.171609 33 H 2.152995 3.226257 2.128787 7.334992 14.513095 34 H 5.899191 4.201022 4.476151 4.102508 11.199700 35 H 7.414980 6.855994 6.552679 5.488587 10.939145 36 H 6.018090 4.869083 4.028137 2.569143 9.721927 37 H 10.056464 8.029864 8.070661 3.351595 7.729260 38 H 11.849106 9.945571 9.786703 4.095866 5.635016 39 H 13.955197 12.175735 11.880581 5.845387 3.488507 40 H 12.504920 11.274463 10.571105 4.861046 3.488971 41 H 10.078703 8.795348 8.125008 2.467765 5.650822 42 H 3.931832 3.305161 2.070017 4.943813 12.130628 43 H 4.145724 2.796950 2.086444 5.122883 12.449275 11 12 13 14 15 11 C 0.000000 12 C 2.092895 0.000000 13 C 3.481591 2.537146 0.000000 14 C 4.059347 3.623855 1.516498 0.000000 15 C 4.632768 4.125558 2.681853 1.559808 0.000000 16 C 5.030957 5.061432 3.891327 2.586490 1.481964 17 C 5.727671 5.745628 4.981782 3.820259 2.454682 18 C 6.274066 5.862513 5.295219 4.364954 2.817948 19 C 5.714206 4.914397 4.480295 3.865642 2.421985 20 C 4.787603 3.856366 3.152746 2.665445 1.472212 21 C 5.473535 4.791582 2.596602 1.470086 1.577060 22 C 6.612136 6.177251 3.880806 2.616310 2.672181 23 C 8.508307 8.407643 6.082107 4.784363 4.870062 24 C 8.798935 8.379449 6.034980 4.829380 4.725457 25 C 10.198267 9.649418 7.313708 6.184651 5.967583 26 C 11.283546 10.870952 8.490818 7.328686 7.188690 27 C 12.575980 12.063378 9.696364 8.580639 8.367102 28 C 12.883875 12.166576 9.874868 8.846361 8.510007 29 C 11.956103 11.098062 8.892303 7.934972 7.517603 30 C 10.590707 9.793480 7.563720 6.563923 6.183270 31 C 14.283158 13.505589 11.237311 10.244546 9.872343 32 H 1.080332 3.137183 4.463853 4.874635 5.395367 33 H 3.152539 1.080367 2.872344 4.072593 4.447329 34 H 5.140163 5.501072 4.171014 2.766689 2.224477 35 H 7.337729 6.910421 6.325308 5.356471 3.799450 36 H 5.941383 4.881318 2.758384 2.181856 2.210627 37 H 9.281564 9.331067 7.024556 5.723678 5.842687 38 H 11.211391 10.984629 8.587050 7.380357 7.360788 39 H 13.429338 13.003390 10.610875 9.474654 9.307357 40 H 12.385866 11.379232 9.280301 8.419165 7.919308 41 H 9.914050 8.982257 6.853678 5.940304 5.475343 42 H 4.144776 2.665396 1.087074 2.177383 2.910362 43 H 3.901592 3.165604 1.093316 2.117399 3.551861 16 17 18 19 20 16 C 0.000000 17 C 1.346522 0.000000 18 C 2.416247 1.453492 0.000000 19 C 2.757242 2.368113 1.345610 0.000000 20 C 2.442580 2.734221 2.359064 1.332320 0.000000 21 C 2.635842 3.733662 4.060613 3.634914 2.650290 22 C 3.089230 4.137354 4.657047 4.588008 3.875513 23 C 4.716401 5.574090 6.317214 6.620874 6.135457 24 C 4.824631 5.569652 6.005023 6.185292 5.772629 25 C 6.081953 6.652523 6.899907 7.104285 6.840149 26 C 7.158663 7.717268 8.078694 8.392681 8.147216 27 C 8.365544 8.820722 9.049382 9.364007 9.210546 28 C 8.639781 8.995989 8.998773 9.222922 9.155111 29 C 7.783101 8.112891 7.967663 8.077315 8.023441 30 C 6.470347 6.899530 6.850102 6.934337 6.782444 31 C 10.006039 10.290508 10.210112 10.438592 10.439097 32 H 5.549894 6.166372 6.838929 6.435473 5.621512 33 H 5.557042 6.161733 6.036319 4.918644 3.905933 34 H 1.082988 2.110027 3.400826 3.839956 3.432735 35 H 3.303642 2.191012 1.088535 2.162331 3.331281 36 H 3.478038 4.389564 4.378763 3.703192 2.727476 37 H 5.536867 6.337071 7.169808 7.580344 7.139652 38 H 7.213003 7.846098 8.390610 8.768607 8.459493 39 H 9.230268 9.686752 9.987631 10.360200 10.207125 40 H 8.277706 8.519084 8.192482 8.219421 8.242141 41 H 5.917660 6.321439 6.120709 6.068845 5.918424 42 H 4.315209 5.254747 5.272880 4.257155 2.956217 43 H 4.670893 5.865557 6.283187 5.522672 4.196212 21 22 23 24 25 21 C 0.000000 22 C 1.477774 0.000000 23 C 3.889615 2.424168 0.000000 24 C 3.613676 2.216827 1.368155 0.000000 25 C 4.865774 3.587697 2.539428 1.475124 0.000000 26 C 6.098711 4.721932 3.021215 2.506963 1.401346 27 C 7.284148 5.974240 4.404564 3.778245 2.422023 28 C 7.450941 6.306109 5.206599 4.267174 2.792163 29 C 6.490310 5.518873 4.953870 3.764957 2.422156 30 C 5.128623 4.132720 3.772896 2.485849 1.400747 31 C 8.831915 7.726807 6.620337 5.705133 4.230135 32 H 6.299002 7.326870 9.053154 9.465019 10.894060 33 H 5.006558 6.458189 8.792745 8.602364 9.776510 34 H 2.960020 3.057406 4.260583 4.671043 6.016197 35 H 4.876231 5.279437 6.693871 6.294888 7.004615 36 H 1.085471 2.132321 4.487407 3.913581 4.947664 37 H 4.931831 3.483149 1.080134 2.212591 2.944569 38 H 6.293672 4.840495 2.721140 2.734482 2.162547 39 H 8.228635 6.868642 5.066318 4.653990 3.406238 40 H 6.952843 6.157015 5.897064 4.635020 3.406568 41 H 4.473253 3.735361 4.040489 2.677087 2.147313 42 H 2.751076 4.143256 6.477183 6.200130 7.346172 43 H 3.086600 4.115992 6.092468 6.137681 7.415279 26 27 28 29 30 26 C 0.000000 27 C 1.385696 0.000000 28 C 2.407531 1.400192 0.000000 29 C 2.790651 2.428208 1.399054 0.000000 30 C 2.416136 2.790961 2.407704 1.386827 0.000000 31 C 3.721583 2.455476 1.437972 2.455472 3.722555 32 H 11.917950 13.237740 13.617949 12.743377 11.367924 33 H 11.054992 12.178049 12.162993 11.022110 9.773028 34 H 6.946432 8.224491 8.671369 7.958524 6.629318 35 H 8.131338 8.985714 8.854559 7.842152 6.851578 36 H 6.266264 7.331572 7.315528 6.231185 4.940419 37 H 2.910697 4.244632 5.281258 5.311019 4.313180 38 H 1.084513 2.133226 3.385764 3.875074 3.404091 39 H 2.148996 1.084049 2.156825 3.408921 3.874985 40 H 3.874841 3.409070 2.155638 1.084214 2.150294 41 H 3.394558 3.874313 3.393576 2.147395 1.083413 42 H 8.604773 9.720854 9.746614 8.663556 7.395328 43 H 8.505156 9.722523 9.977371 9.075128 7.760139 31 32 33 34 35 31 C 0.000000 32 H 15.030695 0.000000 33 H 13.453628 4.168709 0.000000 34 H 10.067621 5.529523 6.131893 0.000000 35 H 9.979706 7.870332 7.027423 4.185957 0.000000 36 H 8.634947 6.864598 4.860672 3.971017 5.123923 37 H 6.623323 9.747934 9.770362 4.953223 7.488146 38 H 4.586600 11.772846 11.265490 6.840178 8.506798 39 H 2.674062 14.051861 13.156248 9.008373 9.906843 40 H 2.674096 13.217419 11.206556 8.573929 8.001384 41 H 4.600001 10.738839 8.892088 6.228788 6.160946 42 H 11.055400 5.193961 2.567940 4.799278 6.244888 43 H 11.339770 4.809521 3.513571 4.756443 7.298016 36 37 38 39 40 36 H 0.000000 37 H 5.560470 0.000000 38 H 6.614778 2.248685 0.000000 39 H 8.330161 4.696371 2.460012 0.000000 40 H 6.554293 6.333108 4.959234 4.301902 0.000000 41 H 4.139159 4.787405 4.296365 4.958350 2.482561 42 H 2.485615 7.483856 8.831651 10.687052 8.932565 43 H 3.240326 6.970469 8.530678 10.588937 9.517647 41 42 43 41 H 0.000000 42 H 6.581524 0.000000 43 H 7.137418 1.780255 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275945 0.0637693 0.0618608 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1960804751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.001729 -0.000844 0.000554 Rot= 1.000000 0.000016 0.000006 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 921 277. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320793 A.U. after 8 cycles NFock= 8 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 0.000009341 0.000023026 -0.000019337 2 9 -0.000032520 -0.000011874 -0.000001767 3 9 -0.000007348 0.000003933 0.000002556 4 8 -0.000011666 0.000077668 0.000046440 5 1 0.000017224 -0.000027920 -0.000060269 6 7 -0.000046602 -0.000041790 0.000025852 7 7 0.000006415 0.000026026 0.000010026 8 7 0.000029582 -0.000025918 0.000036405 9 7 -0.000012882 -0.000015099 0.000019052 10 7 0.000008527 -0.000020224 -0.000029097 11 6 0.000015744 0.000011928 -0.000062465 12 6 -0.000002934 0.000014326 0.000029977 13 6 -0.000050100 0.000022187 -0.000004749 14 6 0.000059345 -0.000088588 -0.000015760 15 6 -0.000054010 0.000077007 0.000023612 16 6 -0.000000611 -0.000045098 -0.000007857 17 6 0.000067573 0.000069285 0.000017832 18 6 -0.000014674 -0.000060889 -0.000016209 19 6 -0.000010397 0.000038582 0.000025252 20 6 0.000022039 -0.000026377 -0.000015719 21 6 -0.000024497 -0.000003004 0.000000861 22 6 0.000001756 -0.000047429 0.000008422 23 6 0.000005144 0.000014934 0.000014118 24 6 0.000014839 0.000023156 -0.000022716 25 6 0.000002458 0.000010048 0.000006589 26 6 0.000002465 0.000024483 0.000001595 27 6 0.000014852 0.000011148 -0.000024830 28 6 0.000001742 -0.000008492 -0.000005312 29 6 -0.000013358 -0.000030954 0.000014806 30 6 0.000001222 -0.000030360 -0.000012923 31 6 -0.000012463 0.000027432 0.000053800 32 1 0.000000163 0.000001308 -0.000014310 33 1 0.000004985 0.000008194 -0.000010656 34 1 -0.000008269 0.000003089 -0.000000854 35 1 0.000002582 0.000015237 -0.000007642 36 1 -0.000000958 0.000014520 0.000001180 37 1 0.000000430 -0.000011429 -0.000007913 38 1 -0.000002537 -0.000011871 -0.000006872 39 1 -0.000002766 -0.000002011 0.000007761 40 1 0.000000304 0.000001958 0.000005465 41 1 0.000003402 -0.000000965 -0.000006529 42 1 0.000004369 0.000004820 0.000000567 43 1 0.000012089 -0.000014002 0.000001621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088588 RMS 0.000026327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066332 RMS 0.000012532 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= -4.78D-07 DEPred=-3.39D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.17D-03 DXMaxT set to 3.19D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00175 0.00463 0.01048 0.01094 0.01130 Eigenvalues --- 0.01443 0.01520 0.01592 0.01710 0.01785 Eigenvalues --- 0.01791 0.01820 0.01890 0.01924 0.02037 Eigenvalues --- 0.02091 0.02107 0.02124 0.02149 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02324 0.02368 0.02391 0.02486 0.02508 Eigenvalues --- 0.02522 0.02552 0.02645 0.02922 0.03370 Eigenvalues --- 0.03517 0.04683 0.05728 0.05838 0.06792 Eigenvalues --- 0.08236 0.09002 0.09182 0.11343 0.12746 Eigenvalues --- 0.13135 0.15532 0.15807 0.15981 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16040 0.16171 Eigenvalues --- 0.16250 0.17745 0.18005 0.20472 0.21022 Eigenvalues --- 0.22007 0.22388 0.22961 0.23137 0.23349 Eigenvalues --- 0.23857 0.24019 0.24292 0.24581 0.24686 Eigenvalues --- 0.24998 0.25072 0.25665 0.25938 0.26405 Eigenvalues --- 0.29150 0.30182 0.30299 0.31412 0.33090 Eigenvalues --- 0.33377 0.33816 0.34349 0.34532 0.34963 Eigenvalues --- 0.35047 0.35144 0.35236 0.35290 0.35402 Eigenvalues --- 0.35437 0.35523 0.35561 0.35634 0.35710 Eigenvalues --- 0.35928 0.35960 0.37182 0.39865 0.41889 Eigenvalues --- 0.42496 0.43394 0.45572 0.45876 0.46467 Eigenvalues --- 0.47263 0.47765 0.48373 0.48470 0.49673 Eigenvalues --- 0.50471 0.51599 0.52015 0.53362 0.54837 Eigenvalues --- 0.55132 0.55978 0.58125 0.58672 0.60843 Eigenvalues --- 0.64063 0.67758 1.30523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.92203098D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55836 -0.17351 -0.46437 -0.11604 0.13959 RFO-DIIS coefs: 0.11439 -0.07065 0.00850 0.00373 0.00000 Iteration 1 RMS(Cart)= 0.00105962 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29542 -0.00003 -0.00007 -0.00001 -0.00008 3.29534 R2 3.23922 0.00001 -0.00002 0.00003 0.00001 3.23923 R3 2.53535 0.00003 0.00022 -0.00010 0.00012 2.53547 R4 2.54990 -0.00001 -0.00014 0.00010 -0.00005 2.54985 R5 1.84786 0.00007 -0.00012 0.00014 0.00002 1.84788 R6 2.60672 -0.00005 -0.00010 0.00000 -0.00010 2.60662 R7 2.56109 -0.00005 0.00005 -0.00009 -0.00004 2.56105 R8 2.49845 0.00002 0.00014 -0.00006 0.00008 2.49853 R9 2.55184 0.00001 -0.00016 0.00011 -0.00005 2.55180 R10 2.49600 0.00003 0.00001 0.00004 0.00004 2.49604 R11 2.53417 -0.00001 -0.00013 0.00009 -0.00005 2.53413 R12 2.74941 -0.00002 0.00004 -0.00004 -0.00000 2.74941 R13 2.45750 -0.00000 0.00003 -0.00002 0.00001 2.45751 R14 2.60377 -0.00004 -0.00007 -0.00001 -0.00008 2.60370 R15 2.18834 -0.00003 -0.00001 -0.00001 -0.00001 2.18833 R16 2.04153 0.00001 -0.00000 0.00001 0.00001 2.04154 R17 2.04160 0.00001 0.00001 -0.00001 -0.00000 2.04160 R18 2.86577 -0.00003 -0.00015 0.00005 -0.00010 2.86567 R19 2.05427 0.00001 -0.00002 0.00001 -0.00001 2.05426 R20 2.06607 0.00002 0.00006 -0.00003 0.00004 2.06611 R21 2.94761 0.00004 0.00052 0.00003 0.00055 2.94816 R22 2.77806 0.00001 -0.00003 -0.00002 -0.00005 2.77801 R23 2.80051 0.00000 -0.00012 -0.00002 -0.00014 2.80037 R24 2.78208 -0.00000 0.00001 -0.00006 -0.00005 2.78202 R25 2.98021 0.00001 -0.00022 0.00009 -0.00013 2.98009 R26 2.54456 -0.00000 -0.00003 0.00006 0.00002 2.54458 R27 2.04655 0.00000 0.00001 -0.00002 -0.00001 2.04654 R28 2.74670 -0.00004 -0.00016 -0.00004 -0.00021 2.74650 R29 2.54283 -0.00000 0.00011 0.00002 0.00013 2.54296 R30 2.05703 0.00000 -0.00002 0.00003 0.00001 2.05704 R31 2.51772 0.00002 0.00010 0.00000 0.00010 2.51782 R32 2.79259 -0.00001 -0.00001 0.00001 -0.00001 2.79258 R33 2.05124 0.00001 0.00003 -0.00001 0.00003 2.05127 R34 2.58544 0.00000 -0.00001 0.00002 0.00001 2.58545 R35 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R36 2.78758 0.00000 0.00001 0.00001 0.00002 2.78760 R37 2.64816 -0.00001 -0.00003 0.00002 -0.00001 2.64815 R38 2.64703 -0.00003 -0.00016 0.00009 -0.00007 2.64696 R39 2.61859 -0.00000 0.00010 -0.00007 0.00002 2.61861 R40 2.04943 0.00001 0.00000 0.00001 0.00001 2.04944 R41 2.64598 -0.00001 -0.00010 0.00006 -0.00004 2.64594 R42 2.04856 0.00001 -0.00002 0.00002 0.00000 2.04856 R43 2.64383 -0.00002 -0.00005 0.00002 -0.00003 2.64380 R44 2.71737 0.00003 0.00012 -0.00006 0.00006 2.71744 R45 2.62072 0.00002 0.00013 -0.00007 0.00006 2.62078 R46 2.04887 0.00001 -0.00003 0.00003 -0.00000 2.04886 R47 2.04735 0.00001 0.00003 -0.00002 0.00001 2.04737 A1 1.55362 -0.00001 -0.00006 -0.00000 -0.00007 1.55356 A2 1.87002 0.00002 0.00011 0.00004 0.00015 1.87017 A3 1.79462 0.00004 -0.00027 0.00023 -0.00004 1.79458 A4 1.79485 0.00002 -0.00015 0.00017 0.00002 1.79488 A5 1.91213 -0.00002 0.00012 -0.00014 -0.00001 1.91212 A6 2.09753 0.00001 0.00006 -0.00002 0.00003 2.09756 A7 2.27351 0.00000 -0.00018 0.00016 -0.00002 2.27349 A8 1.94941 0.00000 -0.00001 -0.00002 -0.00003 1.94938 A9 1.99879 -0.00003 0.00022 -0.00021 0.00000 1.99879 A10 2.15951 0.00001 -0.00019 0.00013 -0.00006 2.15945 A11 2.12488 0.00003 -0.00003 0.00009 0.00006 2.12494 A12 1.92435 -0.00001 0.00008 -0.00005 0.00003 1.92438 A13 2.21698 -0.00001 -0.00008 -0.00000 -0.00008 2.21690 A14 2.14184 0.00002 -0.00000 0.00005 0.00005 2.14189 A15 1.92440 -0.00001 0.00015 -0.00017 -0.00001 1.92439 A16 1.88793 0.00001 -0.00007 0.00011 0.00004 1.88797 A17 1.90419 -0.00000 -0.00010 0.00004 -0.00006 1.90413 A18 1.96276 0.00000 0.00001 0.00006 0.00007 1.96283 A19 1.87342 0.00001 0.00005 -0.00007 -0.00002 1.87341 A20 1.91059 -0.00000 -0.00005 0.00003 -0.00002 1.91057 A21 1.97944 -0.00000 0.00003 -0.00005 -0.00002 1.97942 A22 2.00641 0.00000 -0.00004 -0.00005 -0.00009 2.00632 A23 2.00176 0.00001 -0.00012 0.00012 -0.00000 2.00176 A24 2.11753 0.00000 0.00007 0.00000 0.00007 2.11760 A25 2.10792 0.00000 0.00017 -0.00000 0.00017 2.10809 A26 2.03279 -0.00001 -0.00024 -0.00005 -0.00029 2.03251 A27 2.14748 0.00000 -0.00027 0.00002 -0.00025 2.14723 A28 1.94686 0.00001 0.00009 0.00004 0.00013 1.94699 A29 2.07650 0.00000 0.00033 -0.00005 0.00028 2.07678 A30 2.10631 -0.00000 0.00008 0.00002 0.00010 2.10641 A31 2.10037 -0.00002 0.00001 -0.00005 -0.00004 2.10034 A32 2.08516 0.00002 0.00006 0.00004 0.00010 2.08526 A33 2.09755 0.00000 -0.00007 0.00001 -0.00006 2.09749 A34 2.11002 -0.00002 -0.00025 0.00007 -0.00018 2.10985 A35 2.07441 -0.00001 0.00011 -0.00009 0.00002 2.07443 A36 2.08127 0.00003 0.00012 -0.00000 0.00012 2.08138 A37 2.01604 0.00001 0.00010 0.00008 0.00018 2.01622 A38 2.06573 0.00001 0.00011 -0.00007 0.00003 2.06577 A39 2.18158 -0.00001 -0.00023 0.00002 -0.00021 2.18137 A40 2.15563 -0.00002 -0.00018 -0.00009 -0.00027 2.15536 A41 2.06113 0.00000 -0.00009 -0.00002 -0.00011 2.06101 A42 2.12997 -0.00001 -0.00008 -0.00001 -0.00009 2.12988 A43 2.08327 0.00000 0.00022 0.00004 0.00026 2.08353 A44 2.18390 -0.00001 0.00006 -0.00005 0.00000 2.18391 A45 2.03228 0.00000 -0.00017 0.00006 -0.00011 2.03217 A46 2.12921 0.00000 0.00007 0.00002 0.00009 2.12930 A47 1.93561 -0.00001 -0.00025 0.00005 -0.00020 1.93541 A48 1.94904 0.00000 0.00006 -0.00003 0.00003 1.94906 A49 1.99288 0.00001 0.00005 0.00003 0.00008 1.99295 A50 2.19246 0.00000 0.00001 -0.00002 -0.00001 2.19246 A51 2.09777 -0.00002 -0.00006 -0.00001 -0.00007 2.09770 A52 1.93204 0.00000 0.00007 -0.00002 0.00005 1.93208 A53 2.10096 -0.00001 -0.00021 0.00006 -0.00014 2.10082 A54 2.25017 0.00001 0.00013 -0.00004 0.00010 2.25027 A55 1.99676 -0.00001 -0.00005 0.00002 -0.00003 1.99673 A56 2.07858 -0.00001 -0.00002 -0.00001 -0.00002 2.07856 A57 2.20782 0.00001 0.00006 -0.00001 0.00005 2.20787 A58 2.11630 0.00001 0.00005 -0.00002 0.00003 2.11633 A59 2.08745 -0.00000 -0.00001 0.00001 0.00000 2.08745 A60 2.07943 -0.00001 -0.00004 0.00001 -0.00003 2.07941 A61 2.10646 0.00001 0.00002 -0.00000 0.00002 2.10648 A62 2.10082 -0.00001 0.00003 -0.00003 0.00001 2.10083 A63 2.07587 0.00000 -0.00005 0.00003 -0.00002 2.07585 A64 2.08705 0.00001 -0.00000 0.00001 0.00001 2.08706 A65 2.10237 0.00000 -0.00004 0.00003 -0.00001 2.10236 A66 2.09375 -0.00001 0.00004 -0.00004 -0.00000 2.09375 A67 2.10011 -0.00002 0.00000 -0.00003 -0.00003 2.10008 A68 2.09085 0.00001 0.00002 0.00001 0.00003 2.09088 A69 2.09222 0.00001 -0.00003 0.00002 -0.00000 2.09222 A70 2.08731 0.00001 -0.00004 0.00005 0.00001 2.08732 A71 2.09326 -0.00001 0.00006 -0.00005 0.00001 2.09327 A72 2.10261 -0.00000 -0.00002 0.00000 -0.00002 2.10259 A73 2.10598 -0.00000 0.00006 -0.00004 0.00002 2.10600 A74 2.07829 -0.00000 0.00003 -0.00002 0.00001 2.07831 A75 2.09891 0.00000 -0.00009 0.00006 -0.00003 2.09888 A76 3.14171 -0.00001 0.00037 -0.00028 0.00009 3.14181 A77 3.14154 0.00000 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-3.13784 D19 -0.00166 0.00001 0.00055 -0.00001 0.00054 -0.00111 D20 -0.82719 -0.00000 -0.00052 0.00001 -0.00051 -0.82771 D21 -2.98002 0.00000 -0.00059 -0.00003 -0.00061 -2.98063 D22 1.22614 0.00000 -0.00043 -0.00015 -0.00058 1.22556 D23 2.30791 -0.00001 -0.00119 0.00007 -0.00112 2.30678 D24 0.15508 -0.00001 -0.00126 0.00003 -0.00123 0.15386 D25 -1.92195 -0.00001 -0.00110 -0.00009 -0.00119 -1.92313 D26 -0.00496 0.00000 0.00007 -0.00005 0.00002 -0.00494 D27 -3.13446 -0.00000 -0.00004 -0.00004 -0.00008 -3.13455 D28 -0.00303 0.00000 0.00001 0.00003 0.00004 -0.00299 D29 -3.13761 -0.00000 -0.00001 -0.00001 -0.00001 -3.13763 D30 1.20722 -0.00001 0.00035 -0.00030 0.00005 1.20726 D31 -1.29396 -0.00001 0.00026 -0.00011 0.00015 -1.29381 D32 -2.59806 0.00000 0.00041 -0.00015 0.00025 -2.59781 D33 -2.96735 -0.00001 0.00037 -0.00023 0.00013 -2.96722 D34 0.81466 -0.00001 0.00029 -0.00005 0.00024 0.81490 D35 -0.48945 0.00000 0.00043 -0.00009 0.00034 -0.48911 D36 -0.86501 -0.00000 0.00035 -0.00021 0.00014 -0.86487 D37 2.91700 -0.00000 0.00026 -0.00002 0.00024 2.91724 D38 1.61289 0.00001 0.00041 -0.00007 0.00034 1.61324 D39 -0.04013 -0.00000 -0.00073 0.00022 -0.00051 -0.04064 D40 -2.56075 -0.00000 0.00001 0.00017 0.00019 -2.56057 D41 2.45193 -0.00000 -0.00062 0.00003 -0.00059 2.45134 D42 -0.06869 -0.00000 0.00012 -0.00001 0.00011 -0.06859 D43 0.07365 0.00001 0.00028 0.00014 0.00042 0.07407 D44 2.66837 0.00001 0.00017 0.00008 0.00025 2.66861 D45 -2.39640 0.00001 0.00016 0.00005 0.00022 -2.39618 D46 0.19831 0.00000 0.00005 -0.00001 0.00004 0.19836 D47 -2.87359 0.00000 0.00139 0.00004 0.00143 -2.87216 D48 0.28288 0.00000 0.00108 0.00022 0.00130 0.28418 D49 -0.28398 -0.00000 0.00063 0.00008 0.00071 -0.28327 D50 2.87249 -0.00000 0.00032 0.00026 0.00057 2.87306 D51 2.29480 0.00001 0.00146 0.00011 0.00157 2.29637 D52 -0.83191 0.00001 0.00115 0.00028 0.00143 -0.83048 D53 0.06785 -0.00000 -0.00195 0.00002 -0.00193 0.06592 D54 3.07003 -0.00000 -0.00154 0.00005 -0.00149 3.06854 D55 -2.47940 0.00000 -0.00115 0.00000 -0.00114 -2.48055 D56 0.52278 0.00000 -0.00074 0.00003 -0.00070 0.52208 D57 1.23591 -0.00001 -0.00209 0.00000 -0.00209 1.23382 D58 -2.04509 -0.00001 -0.00169 0.00003 -0.00165 -2.04674 D59 -0.20462 -0.00001 -0.00068 0.00003 -0.00065 -0.20527 D60 -2.55741 -0.00000 -0.00056 0.00001 -0.00055 -2.55796 D61 2.32185 0.00000 0.00025 0.00006 0.00031 2.32216 D62 -0.03094 0.00001 0.00037 0.00004 0.00042 -0.03053 D63 3.13427 0.00000 -0.00007 0.00006 -0.00001 3.13426 D64 -0.20942 0.00000 -0.00020 -0.00005 -0.00025 -0.20966 D65 -0.02231 0.00000 0.00025 -0.00012 0.00013 -0.02218 D66 2.91719 0.00000 0.00012 -0.00022 -0.00011 2.91708 D67 -2.83190 -0.00000 -0.00032 -0.00015 -0.00046 -2.83236 D68 0.51160 -0.00000 -0.00014 -0.00032 -0.00046 0.51114 D69 0.50763 -0.00000 -0.00015 -0.00006 -0.00021 0.50743 D70 -2.43205 -0.00000 0.00003 -0.00024 -0.00021 -2.43226 D71 -0.27202 0.00001 0.00003 0.00017 0.00021 -0.27182 D72 2.65244 0.00001 -0.00011 0.00035 0.00024 2.65269 D73 2.74382 -0.00001 0.00088 -0.00013 0.00075 2.74457 D74 -0.25265 -0.00001 0.00045 -0.00016 0.00029 -0.25236 D75 -0.11822 -0.00001 -0.00003 -0.00019 -0.00022 -0.11844 D76 3.00980 -0.00001 0.00010 -0.00020 -0.00010 3.00970 D77 1.20068 0.00000 0.00039 -0.00021 0.00018 1.20085 D78 -1.95449 0.00000 0.00051 -0.00022 0.00029 -1.95419 D79 -2.73501 -0.00000 0.00014 -0.00016 -0.00002 -2.73503 D80 0.39301 -0.00000 0.00027 -0.00017 0.00010 0.39311 D81 0.00957 -0.00000 -0.00009 0.00001 -0.00008 0.00949 D82 -3.13964 -0.00000 -0.00007 0.00004 -0.00003 -3.13966 D83 -3.12739 -0.00000 -0.00011 -0.00001 -0.00013 -3.12752 D84 0.00659 -0.00000 -0.00009 0.00002 -0.00007 0.00652 D85 -3.02060 -0.00000 -0.00063 -0.00019 -0.00082 -3.02142 D86 0.12191 -0.00000 -0.00061 -0.00024 -0.00085 0.12106 D87 0.12893 -0.00001 -0.00065 -0.00023 -0.00088 0.12805 D88 -3.01175 -0.00001 -0.00064 -0.00027 -0.00091 -3.01266 D89 -3.13359 -0.00000 -0.00002 -0.00006 -0.00008 -3.13366 D90 0.01657 -0.00000 -0.00004 -0.00007 -0.00012 0.01645 D91 0.00709 -0.00000 -0.00004 -0.00001 -0.00005 0.00705 D92 -3.12594 -0.00000 -0.00006 -0.00003 -0.00008 -3.12602 D93 3.13512 0.00000 0.00001 0.00005 0.00006 3.13518 D94 -0.00511 0.00000 0.00002 0.00003 0.00005 -0.00506 D95 -0.00558 0.00000 0.00003 0.00001 0.00004 -0.00554 D96 3.13738 0.00000 0.00004 -0.00002 0.00002 3.13741 D97 -0.00366 0.00000 0.00001 0.00001 0.00002 -0.00364 D98 -3.14105 0.00000 -0.00000 0.00001 0.00001 -3.14104 D99 3.12949 0.00000 0.00004 0.00002 0.00006 3.12955 D100 -0.00789 0.00000 0.00002 0.00002 0.00004 -0.00785 D101 -0.00136 0.00000 0.00001 0.00000 0.00001 -0.00134 D102 -3.14064 -0.00000 -0.00001 0.00001 -0.00000 -3.14064 D103 3.13605 0.00000 0.00003 0.00000 0.00003 3.13608 D104 -0.00324 0.00000 0.00000 0.00001 0.00002 -0.00322 D105 0.00285 -0.00000 -0.00002 -0.00001 -0.00003 0.00282 D106 -3.14007 -0.00000 -0.00000 -0.00000 -0.00001 -3.14008 D107 -3.14105 -0.00000 0.00001 -0.00002 -0.00001 -3.14106 D108 -0.00079 -0.00000 0.00002 -0.00002 0.00001 -0.00078 D109 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00066 D110 3.14087 0.00000 -0.00001 0.00003 0.00001 3.14089 D111 -3.13960 -0.00000 -0.00002 0.00000 -0.00002 -3.13961 D112 0.00061 0.00000 -0.00003 0.00002 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007898 0.000006 NO RMS Displacement 0.001060 0.000004 NO Predicted change in Energy=-1.375831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.626315 5.307882 7.289155 2 9 0 -1.110731 7.939573 3.835330 3 9 0 3.895678 9.617475 3.881062 4 8 0 3.106690 5.624867 4.901838 5 1 0 3.249926 5.387745 3.964042 6 7 0 5.267507 7.448083 0.954130 7 7 0 4.350084 6.048393 2.459616 8 7 0 4.953145 7.082033 3.085202 9 7 0 2.051211 7.542682 8.478931 10 7 0 -0.382615 9.406502 15.452264 11 6 0 4.562004 6.313842 1.183190 12 6 0 5.491652 7.905644 2.174178 13 6 0 4.937187 7.167943 4.537500 14 6 0 3.535206 6.926105 5.062450 15 6 0 2.419718 8.008107 4.925088 16 6 0 1.062162 7.517781 4.589496 17 6 0 0.119378 8.372987 4.150255 18 6 0 0.353342 9.803513 4.255979 19 6 0 1.642542 10.185613 4.202963 20 6 0 2.665205 9.346934 4.364195 21 6 0 3.070654 7.577874 6.295523 22 6 0 2.287506 6.919844 7.362049 23 6 0 0.991617 5.528882 8.866033 24 6 0 1.316690 6.766974 9.349067 25 6 0 0.951275 7.318128 10.667672 26 6 0 0.331009 6.523698 11.641276 27 6 0 -0.015689 7.056010 12.872792 28 6 0 0.261283 8.400802 13.147209 29 6 0 0.885478 9.203769 12.186518 30 6 0 1.226383 8.660790 10.956748 31 6 0 -0.095411 8.957756 14.424093 32 1 0 4.194564 5.667388 0.399472 33 1 0 6.021351 8.807942 2.443377 34 1 0 0.829232 6.467410 4.713273 35 1 0 -0.474903 10.441964 4.558147 36 1 0 3.699999 8.369228 6.690446 37 1 0 0.419080 4.744600 9.339098 38 1 0 0.121880 5.477989 11.443952 39 1 0 -0.494922 6.437834 13.623365 40 1 0 1.098256 10.243943 12.406244 41 1 0 1.709505 9.273024 10.204710 42 1 0 5.325598 8.142052 4.823791 43 1 0 5.578961 6.384395 4.949280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132848 0.000000 3 F 5.944552 5.280301 0.000000 4 O 2.826884 4.927671 4.195879 0.000000 5 H 3.701198 5.054080 4.279544 0.977857 0.000000 6 N 7.613888 7.016039 3.892956 4.855681 4.168357 7 N 5.593900 5.940510 3.868506 2.773058 1.977398 8 N 5.647002 6.169980 2.860086 2.972018 2.558110 9 N 2.567185 5.631912 5.370961 4.193763 5.144404 10 N 9.352584 11.731802 12.338599 11.738292 12.701378 11 C 6.849310 6.469682 4.317001 4.052279 3.211284 12 C 6.917528 6.808233 2.896714 4.281368 3.816905 13 C 4.689703 6.137245 2.741507 2.421682 2.518890 14 C 3.349736 4.910975 2.961265 1.379363 1.911658 15 C 3.675530 3.695449 2.420437 2.480384 2.911898 16 C 3.534131 2.338406 3.597139 2.803707 3.116818 17 C 4.638795 1.341713 3.985180 4.128084 4.329743 18 C 5.570576 2.407224 3.566976 5.045705 5.289086 19 C 5.772097 3.572165 2.345853 4.840719 5.065600 20 C 5.093979 4.064241 1.349324 3.786522 4.022088 21 C 2.868151 4.864911 3.266536 2.399561 3.203842 22 C 1.743820 5.002561 4.688358 2.898391 3.849679 23 C 1.714126 5.961483 7.071075 4.494173 5.399018 24 C 2.543237 6.137480 6.683982 4.928119 5.885420 25 C 3.988878 7.163726 7.746909 6.384183 7.344987 26 C 4.700743 8.063257 9.082910 7.343863 8.291585 27 C 6.076934 9.146339 10.134649 8.679489 9.633959 28 C 6.763598 9.423706 10.027492 9.153595 10.116375 29 C 6.301662 8.679020 8.843815 8.414802 9.368125 30 C 4.985296 7.529731 7.622711 7.029532 7.981572 31 C 8.197150 10.685948 11.292454 10.584656 11.547680 32 H 7.361581 6.716703 5.273897 4.632124 3.698202 33 H 7.419456 7.318346 2.690866 4.967015 4.657356 34 H 2.935135 2.588727 4.474212 2.435621 2.754411 35 H 6.183229 2.681175 4.498912 6.012517 6.306539 36 H 3.745726 5.610651 3.080430 3.329062 4.065105 37 H 2.444784 6.545200 8.100729 5.261882 6.108891 38 H 4.422058 8.091344 9.411386 7.192351 8.108135 39 H 6.774855 9.921697 11.148989 9.470880 10.412929 40 H 7.129386 9.146055 8.994263 9.038019 9.974122 41 H 4.922371 7.092307 6.699741 6.586473 7.510940 42 H 5.272119 6.514935 2.260593 3.356465 3.554404 43 H 4.717765 6.957833 3.798333 2.586746 2.718162 6 7 8 9 10 6 N 0.000000 7 N 2.251063 0.000000 8 N 2.185014 1.350352 0.000000 9 N 8.183895 6.614368 6.142127 0.000000 10 N 15.682958 14.229696 13.668127 7.617395 0.000000 11 C 1.355252 1.320847 2.088243 7.812936 15.414937 12 C 1.322164 2.198644 1.341004 7.191543 14.596820 13 C 3.609450 2.432217 1.454924 4.899405 12.346802 14 C 4.489056 2.865161 2.438108 3.775546 11.377606 15 C 4.918541 3.693961 3.265126 3.603084 10.983169 16 C 5.559287 4.184008 4.194344 4.013295 11.119999 17 C 6.129756 5.114770 5.115291 4.812361 11.360262 18 C 6.371756 5.770770 5.471321 5.082070 11.227468 19 C 5.584743 5.242770 4.673509 5.043411 11.456660 20 C 4.691072 4.164927 3.464141 4.534684 11.499479 21 C 5.776979 4.323243 3.754436 2.409932 9.955645 22 C 7.086669 5.389574 5.042158 1.300457 8.874942 23 C 9.195911 7.251991 7.178021 2.308242 7.765493 24 C 9.303109 7.561903 7.249763 1.377818 6.863218 25 C 10.630130 8.974203 8.576978 2.459852 5.388217 26 C 11.808412 10.034030 9.740753 3.741370 4.831506 27 C 13.043020 11.336203 10.976652 4.880055 3.509006 28 C 13.215185 11.682327 11.180192 5.072773 2.596020 29 C 12.184053 10.796875 10.192234 4.226623 3.509168 30 C 10.856045 9.422493 8.851128 2.840790 4.832662 31 C 14.576690 13.091047 12.552956 6.477297 1.158013 32 H 2.151681 2.100844 3.128867 8.566700 16.171521 33 H 2.152987 3.226222 2.128794 7.334221 14.512070 34 H 5.898403 4.201302 4.476051 4.102392 11.199677 35 H 7.411312 6.854765 6.551520 5.491778 10.943604 36 H 6.017550 4.869169 4.028030 2.569116 9.721786 37 H 10.056031 8.029941 8.070474 3.351568 7.729608 38 H 11.848844 9.945921 9.786867 4.095928 5.635095 39 H 13.954774 12.176003 11.880627 5.845399 3.488620 40 H 12.504016 11.274415 10.570699 4.860938 3.488914 41 H 10.077848 8.795304 8.124594 2.467622 5.650806 42 H 3.931824 3.305201 2.070037 4.943774 12.130415 43 H 4.146041 2.796687 2.086416 5.122996 12.449345 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481615 2.537110 0.000000 14 C 4.059291 3.623437 1.516446 0.000000 15 C 4.632681 4.124898 2.682117 1.560099 0.000000 16 C 5.030039 5.060097 3.891132 2.586448 1.481891 17 C 5.725425 5.743224 4.981303 3.820137 2.454602 18 C 6.271577 5.859866 5.295009 4.365103 2.817995 19 C 5.712522 4.912217 4.480283 3.865913 2.422189 20 C 4.787097 3.855165 3.152767 2.665497 1.472183 21 C 5.473377 4.791049 2.596658 1.470061 1.576993 22 C 6.612026 6.176760 3.880779 2.616286 2.672186 23 C 8.508226 8.407154 6.081961 4.784279 4.870018 24 C 8.798804 8.378897 6.034895 4.829309 4.725322 25 C 10.198106 9.648816 7.313622 6.184570 5.967384 26 C 11.283480 10.870509 8.490911 7.328694 7.188418 27 C 12.575885 12.062878 9.696422 8.580628 8.366820 28 C 12.883686 12.165909 9.874771 8.846278 8.509777 29 C 11.955825 11.097248 8.892042 7.934807 7.517437 30 C 10.590420 9.792666 7.563426 6.563730 6.183119 31 C 14.282973 13.504911 11.237224 10.244479 9.872122 32 H 1.080337 3.137166 4.463903 4.874678 5.395391 33 H 3.152507 1.080366 2.872343 4.072071 4.446390 34 H 5.139909 5.500334 4.170963 2.766698 2.224468 35 H 7.334996 6.907677 6.325375 5.356917 3.799623 36 H 5.941173 4.880738 2.758423 2.181772 2.210433 37 H 9.281443 9.330556 7.024332 5.723542 5.842646 38 H 11.211449 10.984383 8.587328 7.380474 7.360512 39 H 13.429291 13.002978 10.611023 9.474683 9.307035 40 H 12.385484 11.378258 9.279887 8.418913 7.919149 41 H 9.913694 8.981303 6.853216 5.940038 5.475292 42 H 4.144804 2.665317 1.087066 2.177381 2.910728 43 H 3.901617 3.165914 1.093336 2.117355 3.552160 16 17 18 19 20 16 C 0.000000 17 C 1.346534 0.000000 18 C 2.416243 1.453383 0.000000 19 C 2.757458 2.368210 1.345677 0.000000 20 C 2.442603 2.734150 2.359000 1.332373 0.000000 21 C 2.635939 3.734221 4.061648 3.635741 2.650280 22 C 3.089668 4.138602 4.658778 4.589233 3.875636 23 C 4.716934 5.575688 6.319214 6.622165 6.135549 24 C 4.825143 5.571398 6.007342 6.186732 5.772662 25 C 6.082465 6.654435 6.902498 7.105828 6.840134 26 C 7.158937 7.718811 8.080860 8.393941 8.147087 27 C 8.365882 8.822432 9.051763 9.365366 9.210415 28 C 8.640346 8.998115 9.001669 9.224585 9.155071 29 C 7.783862 8.115333 7.970966 8.079252 8.023506 30 C 6.471115 6.901930 6.853344 6.936274 6.782533 31 C 10.006638 10.292708 10.213091 10.440288 10.439061 32 H 5.549072 6.164072 6.836312 6.433795 5.621123 33 H 5.555528 6.159213 6.033490 4.916104 3.904327 34 H 1.082984 2.110001 3.400760 3.840172 3.432828 35 H 3.303695 2.190939 1.088538 2.162278 3.331214 36 H 3.478093 4.390151 4.379944 3.704045 2.727297 37 H 5.537401 6.338699 7.171822 7.581647 7.139763 38 H 7.213074 7.847230 8.392299 8.769609 8.459325 39 H 9.230470 9.688240 9.989758 10.361398 10.206933 40 H 8.278575 8.521739 8.196078 8.221525 8.242239 41 H 5.918661 6.324159 6.124377 6.071101 5.918651 42 H 4.315263 5.254685 5.273157 4.257519 2.956461 43 H 4.670704 5.865150 6.283162 5.522829 4.196300 21 22 23 24 25 21 C 0.000000 22 C 1.477770 0.000000 23 C 3.889510 2.424061 0.000000 24 C 3.613597 2.216775 1.368162 0.000000 25 C 4.865689 3.587658 2.539475 1.475133 0.000000 26 C 6.098690 4.721927 3.021264 2.506984 1.401340 27 C 7.284115 5.974239 4.404645 3.778281 2.422040 28 C 7.450864 6.306099 5.206705 4.267219 2.792198 29 C 6.490174 5.518831 4.953956 3.764976 2.422161 30 C 5.128457 4.132643 3.772937 2.485826 1.400711 31 C 8.831857 7.726826 6.620486 5.705212 4.230204 32 H 6.298932 7.326868 9.053215 9.465014 10.894026 33 H 5.005866 6.457541 8.792096 8.601624 9.775696 34 H 2.959834 3.057331 4.260589 4.670968 6.016102 35 H 4.877751 5.281866 6.696786 6.298275 7.008469 36 H 1.085486 2.132347 4.487324 3.913521 4.947588 37 H 4.931698 3.483020 1.080133 2.212646 2.944722 38 H 6.293735 4.840538 2.721157 2.734519 2.162548 39 H 8.228627 6.868647 5.066380 4.654019 3.406248 40 H 6.952639 6.156935 5.897140 4.635014 3.406557 41 H 4.473031 3.735272 4.040546 2.677072 2.147292 42 H 2.751193 4.143253 6.477018 6.200025 7.346054 43 H 3.086805 4.116046 6.092338 6.137707 7.415345 26 27 28 29 30 26 C 0.000000 27 C 1.385708 0.000000 28 C 2.407533 1.400173 0.000000 29 C 2.790611 2.428157 1.399037 0.000000 30 C 2.416078 2.790929 2.407723 1.386858 0.000000 31 C 3.721632 2.455510 1.438006 2.455485 3.722607 32 H 11.917989 13.237757 13.617894 12.743253 11.367789 33 H 11.054370 12.177348 12.162078 11.021009 9.771942 34 H 6.946123 8.224238 8.671323 7.958657 6.629451 35 H 8.134680 8.989376 8.858910 7.847025 6.856315 36 H 6.266322 7.331595 7.315432 6.230955 4.940154 37 H 2.910836 4.244835 5.281516 5.311263 4.313360 38 H 1.084517 2.133227 3.385757 3.875039 3.404044 39 H 2.149003 1.084051 2.156806 3.408876 3.874954 40 H 3.874799 3.409026 2.155625 1.084211 2.150309 41 H 3.394520 3.874288 3.393585 2.147412 1.083420 42 H 8.604829 9.720867 9.746462 8.663236 7.394986 43 H 8.505481 9.722819 9.977456 9.074980 7.759935 31 32 33 34 35 31 C 0.000000 32 H 15.030648 0.000000 33 H 13.452686 4.168666 0.000000 34 H 10.067612 5.529409 6.130955 0.000000 35 H 9.984176 7.867342 7.024499 4.185918 0.000000 36 H 8.634859 6.864465 4.859911 3.970821 5.125694 37 H 6.623636 9.747960 9.769706 4.953238 7.491105 38 H 4.586637 11.772984 11.265109 6.839688 8.509495 39 H 2.674094 14.051911 13.155658 9.007997 9.910178 40 H 2.674103 13.217207 11.205252 8.574169 8.006664 41 H 4.600034 10.738660 8.890815 6.229143 6.166176 42 H 11.055248 5.194015 2.567849 4.799369 6.245476 43 H 11.339875 4.809512 3.514091 4.756313 7.298364 36 37 38 39 40 36 H 0.000000 37 H 5.560371 0.000000 38 H 6.614984 2.248687 0.000000 39 H 8.330247 4.696529 2.459998 0.000000 40 H 6.553928 6.333359 4.959196 4.301867 0.000000 41 H 4.138715 4.787599 4.296342 4.958327 2.482552 42 H 2.485675 7.483622 8.831899 10.687157 8.932075 43 H 3.240636 6.970208 8.531240 10.589366 9.517308 41 42 43 41 H 0.000000 42 H 6.580997 0.000000 43 H 7.136975 1.780252 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275749 0.0637668 0.0618614 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1891168606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000669 -0.000245 0.000144 Rot= 1.000000 0.000003 0.000002 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1313 265. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2515 1760. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320809 A.U. after 8 cycles NFock= 8 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 0.000009997 0.000030674 -0.000000641 2 9 0.000000609 0.000009236 -0.000001780 3 9 0.000014418 0.000012343 -0.000011649 4 8 -0.000014968 0.000054710 0.000039349 5 1 0.000014862 -0.000015642 -0.000052990 6 7 -0.000024639 -0.000034805 0.000071312 7 7 -0.000011563 -0.000005201 -0.000003457 8 7 0.000027193 -0.000003018 0.000034151 9 7 -0.000001580 -0.000014784 -0.000003251 10 7 0.000004267 -0.000017969 -0.000015272 11 6 0.000003145 0.000006827 -0.000051483 12 6 0.000006122 0.000042303 -0.000021316 13 6 -0.000007685 0.000008894 -0.000008617 14 6 0.000010253 -0.000054884 0.000000557 15 6 -0.000022591 0.000037754 -0.000010165 16 6 0.000014775 -0.000029778 -0.000001382 17 6 0.000003016 0.000027681 0.000014169 18 6 0.000005159 -0.000033975 -0.000005063 19 6 -0.000003029 0.000024029 0.000021310 20 6 -0.000016149 -0.000023613 0.000001434 21 6 -0.000003554 0.000005848 -0.000003128 22 6 0.000008697 -0.000015475 -0.000006233 23 6 -0.000009554 -0.000002669 0.000015654 24 6 0.000001394 0.000002524 -0.000006311 25 6 0.000000626 -0.000013001 0.000002634 26 6 -0.000005020 0.000015462 0.000015888 27 6 0.000012476 -0.000012329 -0.000033771 28 6 -0.000003421 0.000005995 0.000016596 29 6 -0.000001972 -0.000030425 -0.000011306 30 6 0.000003461 0.000010661 0.000007459 31 6 -0.000002240 0.000018328 0.000018379 32 1 -0.000001928 -0.000002135 -0.000004959 33 1 0.000003570 0.000006812 -0.000005556 34 1 -0.000005313 0.000001619 0.000001658 35 1 -0.000005592 0.000007681 -0.000010022 36 1 -0.000002849 0.000005515 0.000005273 37 1 -0.000001968 -0.000006024 0.000001570 38 1 -0.000002732 -0.000008790 -0.000006936 39 1 -0.000002697 -0.000002594 0.000006243 40 1 0.000000477 0.000003551 0.000005493 41 1 0.000000858 -0.000003804 -0.000002645 42 1 0.000003406 -0.000000774 -0.000000837 43 1 0.000002265 -0.000006757 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071312 RMS 0.000017812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056037 RMS 0.000009512 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.64D-07 DEPred=-1.38D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.23D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00398 0.01028 0.01067 0.01144 Eigenvalues --- 0.01441 0.01474 0.01531 0.01698 0.01783 Eigenvalues --- 0.01789 0.01817 0.01861 0.01888 0.02037 Eigenvalues --- 0.02091 0.02104 0.02121 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02212 0.02213 Eigenvalues --- 0.02342 0.02368 0.02389 0.02489 0.02514 Eigenvalues --- 0.02524 0.02550 0.02611 0.02922 0.03385 Eigenvalues --- 0.03544 0.04677 0.05728 0.05841 0.06828 Eigenvalues --- 0.08334 0.08990 0.09184 0.11317 0.12718 Eigenvalues --- 0.12870 0.15720 0.15819 0.15982 0.15984 Eigenvalues --- 0.16000 0.16000 0.16007 0.16034 0.16066 Eigenvalues --- 0.16335 0.17799 0.17990 0.20429 0.21010 Eigenvalues --- 0.22014 0.22346 0.22962 0.23038 0.23445 Eigenvalues --- 0.23953 0.24054 0.24212 0.24592 0.24685 Eigenvalues --- 0.24998 0.25075 0.25902 0.26014 0.26619 Eigenvalues --- 0.29699 0.30052 0.30317 0.31605 0.33183 Eigenvalues --- 0.33368 0.34142 0.34435 0.34499 0.34940 Eigenvalues --- 0.35061 0.35124 0.35245 0.35288 0.35395 Eigenvalues --- 0.35439 0.35517 0.35615 0.35647 0.35715 Eigenvalues --- 0.35934 0.35969 0.37141 0.40051 0.41893 Eigenvalues --- 0.42496 0.43415 0.45645 0.46162 0.46406 Eigenvalues --- 0.46624 0.47702 0.47896 0.48663 0.49778 Eigenvalues --- 0.50438 0.51586 0.51796 0.53837 0.54358 Eigenvalues --- 0.55207 0.56527 0.57921 0.59522 0.61792 Eigenvalues --- 0.64225 0.67006 1.29778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.38021381D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.17826 -1.43701 0.20827 0.05047 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00120774 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29534 -0.00002 -0.00008 -0.00002 -0.00010 3.29524 R2 3.23923 0.00001 0.00002 0.00001 0.00003 3.23926 R3 2.53547 -0.00000 0.00008 -0.00002 0.00006 2.53553 R4 2.54985 0.00002 -0.00002 0.00003 0.00001 2.54986 R5 1.84788 0.00006 0.00007 0.00003 0.00010 1.84798 R6 2.60662 -0.00003 -0.00009 -0.00005 -0.00014 2.60648 R7 2.56105 -0.00003 -0.00007 0.00000 -0.00006 2.56099 R8 2.49853 -0.00002 0.00005 -0.00007 -0.00002 2.49851 R9 2.55180 0.00003 -0.00001 0.00002 0.00001 2.55181 R10 2.49604 0.00001 0.00005 -0.00002 0.00003 2.49607 R11 2.53413 0.00001 -0.00002 0.00003 0.00002 2.53415 R12 2.74941 -0.00002 -0.00001 -0.00003 -0.00004 2.74937 R13 2.45751 -0.00000 0.00001 -0.00000 0.00001 2.45751 R14 2.60370 0.00000 -0.00007 0.00004 -0.00003 2.60367 R15 2.18833 -0.00002 -0.00001 -0.00000 -0.00002 2.18831 R16 2.04154 0.00001 0.00001 -0.00000 0.00001 2.04155 R17 2.04160 0.00000 -0.00000 0.00001 0.00001 2.04160 R18 2.86567 -0.00000 -0.00007 0.00004 -0.00003 2.86564 R19 2.05426 -0.00000 -0.00000 -0.00002 -0.00002 2.05424 R20 2.06611 0.00001 0.00003 0.00001 0.00003 2.06614 R21 2.94816 0.00002 0.00044 -0.00001 0.00043 2.94859 R22 2.77801 0.00001 -0.00004 0.00000 -0.00004 2.77798 R23 2.80037 -0.00000 -0.00010 0.00001 -0.00009 2.80028 R24 2.78202 -0.00000 -0.00007 0.00003 -0.00004 2.78198 R25 2.98009 0.00001 -0.00007 0.00001 -0.00005 2.98003 R26 2.54458 0.00001 0.00003 0.00000 0.00003 2.54461 R27 2.04654 0.00000 -0.00001 0.00001 -0.00000 2.04654 R28 2.74650 -0.00002 -0.00017 0.00001 -0.00016 2.74633 R29 2.54296 -0.00000 0.00009 -0.00002 0.00007 2.54303 R30 2.05704 0.00000 0.00001 -0.00000 0.00001 2.05705 R31 2.51782 0.00001 0.00008 -0.00002 0.00006 2.51788 R32 2.79258 0.00000 -0.00001 0.00002 0.00001 2.79259 R33 2.05127 0.00000 0.00002 0.00000 0.00002 2.05129 R34 2.58545 -0.00001 0.00002 -0.00002 -0.00000 2.58545 R35 2.04116 0.00001 -0.00000 0.00001 0.00001 2.04117 R36 2.78760 -0.00000 0.00002 -0.00001 0.00000 2.78760 R37 2.64815 -0.00001 -0.00001 -0.00001 -0.00001 2.64814 R38 2.64696 0.00000 -0.00004 0.00000 -0.00003 2.64692 R39 2.61861 -0.00002 -0.00000 -0.00001 -0.00001 2.61859 R40 2.04944 0.00001 0.00001 0.00001 0.00002 2.04946 R41 2.64594 0.00001 -0.00002 0.00001 -0.00001 2.64594 R42 2.04856 0.00001 0.00001 0.00000 0.00001 2.04857 R43 2.64380 -0.00000 -0.00003 0.00000 -0.00002 2.64377 R44 2.71744 0.00000 0.00004 -0.00001 0.00003 2.71747 R45 2.62078 -0.00001 0.00003 -0.00001 0.00002 2.62080 R46 2.04886 0.00001 0.00001 0.00001 0.00001 2.04887 R47 2.04737 0.00000 0.00001 0.00000 0.00001 2.04738 A1 1.55356 0.00001 -0.00006 0.00009 0.00003 1.55359 A2 1.87017 0.00000 0.00013 -0.00009 0.00004 1.87021 A3 1.79458 0.00005 0.00004 0.00003 0.00007 1.79466 A4 1.79488 0.00001 0.00008 -0.00012 -0.00003 1.79484 A5 1.91212 -0.00000 -0.00006 0.00011 0.00005 1.91216 A6 2.09756 -0.00001 0.00005 -0.00012 -0.00007 2.09750 A7 2.27349 0.00001 0.00001 0.00001 0.00002 2.27350 A8 1.94938 0.00001 -0.00003 0.00006 0.00003 1.94941 A9 1.99879 -0.00003 -0.00008 0.00006 -0.00001 1.99878 A10 2.15945 0.00002 -0.00001 0.00001 0.00000 2.15945 A11 2.12494 0.00001 0.00008 -0.00007 0.00001 2.12495 A12 1.92438 -0.00003 0.00001 -0.00009 -0.00007 1.92431 A13 2.21690 0.00001 -0.00008 0.00003 -0.00005 2.21685 A14 2.14189 0.00002 0.00006 0.00006 0.00012 2.14201 A15 1.92439 -0.00002 -0.00003 0.00001 -0.00003 1.92436 A16 1.88797 0.00001 0.00005 -0.00003 0.00002 1.88798 A17 1.90413 0.00000 -0.00004 -0.00002 -0.00005 1.90407 A18 1.96283 0.00001 0.00005 0.00001 0.00006 1.96289 A19 1.87341 0.00001 -0.00001 0.00001 -0.00000 1.87341 A20 1.91057 -0.00000 -0.00001 0.00001 -0.00000 1.91056 A21 1.97942 -0.00000 0.00000 -0.00001 -0.00001 1.97941 A22 2.00632 -0.00001 -0.00007 -0.00007 -0.00013 2.00619 A23 2.00176 0.00001 0.00001 0.00003 0.00004 2.00180 A24 2.11760 0.00001 0.00002 0.00008 0.00011 2.11770 A25 2.10809 -0.00000 0.00011 -0.00005 0.00006 2.10816 A26 2.03251 -0.00001 -0.00022 -0.00003 -0.00024 2.03226 A27 2.14723 0.00001 -0.00018 0.00009 -0.00009 2.14715 A28 1.94699 0.00000 0.00010 -0.00001 0.00009 1.94709 A29 2.07678 -0.00000 0.00020 -0.00005 0.00015 2.07693 A30 2.10641 -0.00000 0.00007 -0.00001 0.00007 2.10647 A31 2.10034 -0.00001 -0.00007 0.00000 -0.00006 2.10028 A32 2.08526 0.00001 0.00010 0.00000 0.00010 2.08536 A33 2.09749 0.00000 -0.00003 -0.00001 -0.00004 2.09746 A34 2.10985 0.00000 -0.00013 0.00005 -0.00008 2.10977 A35 2.07443 -0.00001 -0.00002 -0.00002 -0.00004 2.07439 A36 2.08138 0.00001 0.00012 0.00001 0.00013 2.08151 A37 2.01622 0.00001 0.00015 -0.00000 0.00015 2.01637 A38 2.06577 -0.00000 0.00002 -0.00002 0.00000 2.06577 A39 2.18137 -0.00000 -0.00016 0.00005 -0.00011 2.18127 A40 2.15536 -0.00001 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2.11636 A59 2.08745 -0.00000 0.00000 -0.00001 -0.00001 2.08744 A60 2.07941 -0.00000 -0.00002 0.00000 -0.00002 2.07939 A61 2.10648 0.00000 0.00002 0.00000 0.00002 2.10649 A62 2.10083 -0.00000 -0.00001 -0.00001 -0.00002 2.10081 A63 2.07585 0.00000 -0.00001 0.00001 0.00000 2.07585 A64 2.08706 0.00001 0.00002 0.00001 0.00002 2.08709 A65 2.10236 0.00000 0.00000 0.00001 0.00002 2.10238 A66 2.09375 -0.00001 -0.00002 -0.00002 -0.00004 2.09371 A67 2.10008 -0.00001 -0.00004 -0.00002 -0.00006 2.10003 A68 2.09088 0.00001 0.00003 0.00000 0.00004 2.09091 A69 2.09222 0.00000 0.00001 0.00001 0.00002 2.09224 A70 2.08732 0.00001 0.00003 0.00002 0.00004 2.08737 A71 2.09327 -0.00001 -0.00001 -0.00002 -0.00003 2.09324 A72 2.10259 -0.00000 -0.00002 0.00000 -0.00001 2.10258 A73 2.10600 -0.00000 0.00000 -0.00001 -0.00001 2.10599 A74 2.07831 -0.00000 0.00000 -0.00001 -0.00001 2.07830 A75 2.09888 0.00001 -0.00000 0.00002 0.00002 2.09890 A76 3.14181 -0.00001 0.00001 -0.00006 -0.00006 3.14175 A77 3.14153 0.00000 0.00005 0.00004 0.00009 3.14162 D1 0.00871 0.00000 -0.00006 0.00011 0.00005 0.00876 D2 3.13755 0.00000 0.00004 0.00008 0.00012 3.13767 D3 -0.00985 -0.00000 0.00008 -0.00013 -0.00005 -0.00991 D4 3.12760 0.00000 0.00010 0.00001 0.00011 3.12771 D5 -0.89874 0.00001 0.00048 0.00026 0.00074 -0.89800 D6 1.64480 0.00001 0.00043 0.00030 0.00073 1.64553 D7 2.86445 0.00000 0.00027 0.00030 0.00057 2.86502 D8 -0.00675 -0.00000 0.00010 -0.00024 -0.00014 -0.00689 D9 3.13452 0.00000 0.00004 -0.00009 -0.00005 3.13447 D10 0.00548 0.00000 -0.00009 0.00038 0.00030 0.00578 D11 -3.13099 0.00000 -0.00002 0.00004 0.00002 -3.13097 D12 -0.00137 0.00000 0.00002 0.00024 0.00026 -0.00111 D13 3.13447 -0.00000 -0.00041 0.00004 -0.00037 3.13410 D14 0.00513 -0.00000 -0.00008 0.00000 -0.00007 0.00506 D15 -3.13615 -0.00000 -0.00002 -0.00014 -0.00016 -3.13631 D16 -0.00276 -0.00000 0.00005 -0.00041 -0.00037 -0.00313 D17 3.13396 -0.00000 -0.00002 -0.00008 -0.00010 3.13386 D18 -3.13784 0.00000 0.00053 -0.00019 0.00035 -3.13749 D19 -0.00111 0.00000 0.00047 0.00014 0.00061 -0.00051 D20 -0.82771 0.00000 -0.00039 -0.00019 -0.00058 -0.82828 D21 -2.98063 0.00000 -0.00046 -0.00019 -0.00065 -2.98128 D22 1.22556 -0.00000 -0.00045 -0.00018 -0.00062 1.22494 D23 2.30678 -0.00001 -0.00092 -0.00043 -0.00135 2.30543 D24 0.15386 -0.00001 -0.00099 -0.00043 -0.00143 0.15243 D25 -1.92313 -0.00001 -0.00098 -0.00042 -0.00140 -1.92453 D26 -0.00494 -0.00000 0.00002 -0.00005 -0.00003 -0.00498 D27 -3.13455 -0.00000 -0.00008 -0.00002 -0.00010 -3.13465 D28 -0.00299 -0.00000 0.00005 -0.00006 -0.00001 -0.00300 D29 -3.13763 -0.00000 -0.00001 -0.00004 -0.00005 -3.13767 D30 1.20726 -0.00001 -0.00013 0.00004 -0.00009 1.20717 D31 -1.29381 -0.00000 -0.00004 0.00005 0.00001 -1.29380 D32 -2.59781 -0.00000 0.00005 0.00003 0.00007 -2.59774 D33 -2.96722 -0.00001 -0.00007 0.00002 -0.00004 -2.96726 D34 0.81490 -0.00000 0.00002 0.00003 0.00006 0.81495 D35 -0.48911 -0.00000 0.00011 0.00001 0.00012 -0.48899 D36 -0.86487 -0.00000 -0.00006 0.00005 -0.00001 -0.86489 D37 2.91724 0.00000 0.00003 0.00006 0.00009 2.91733 D38 1.61324 0.00000 0.00012 0.00003 0.00015 1.61339 D39 -0.04064 0.00001 -0.00035 0.00011 -0.00023 -0.04087 D40 -2.56057 0.00000 0.00014 0.00001 0.00016 -2.56041 D41 2.45134 0.00000 -0.00042 0.00012 -0.00029 2.45105 D42 -0.06859 -0.00000 0.00008 0.00002 0.00010 -0.06849 D43 0.07407 0.00001 0.00036 0.00011 0.00047 0.07454 D44 2.66861 0.00001 0.00019 0.00004 0.00023 2.66885 D45 -2.39618 0.00001 0.00018 0.00014 0.00032 -2.39586 D46 0.19836 0.00000 0.00001 0.00007 0.00009 0.19844 D47 -2.87216 -0.00000 0.00101 -0.00017 0.00085 -2.87131 D48 0.28418 -0.00000 0.00096 -0.00018 0.00078 0.28496 D49 -0.28327 0.00000 0.00049 -0.00004 0.00045 -0.28283 D50 2.87306 0.00000 0.00044 -0.00005 0.00039 2.87345 D51 2.29637 0.00000 0.00113 -0.00015 0.00099 2.29736 D52 -0.83048 0.00000 0.00108 -0.00016 0.00092 -0.82955 D53 0.06592 0.00000 -0.00133 0.00026 -0.00106 0.06486 D54 3.06854 -0.00000 -0.00099 0.00012 -0.00087 3.06767 D55 -2.48055 0.00000 -0.00076 0.00017 -0.00059 -2.48113 D56 0.52208 0.00000 -0.00042 0.00003 -0.00039 0.52168 D57 1.23382 -0.00000 -0.00146 0.00029 -0.00117 1.23265 D58 -2.04674 -0.00000 -0.00112 0.00015 -0.00097 -2.04771 D59 -0.20527 -0.00001 -0.00044 -0.00002 -0.00046 -0.20573 D60 -2.55796 -0.00000 -0.00037 -0.00003 -0.00040 -2.55836 D61 2.32216 -0.00000 0.00028 -0.00014 0.00014 2.32230 D62 -0.03053 -0.00000 0.00034 -0.00014 0.00020 -0.03033 D63 3.13426 -0.00000 0.00003 -0.00018 -0.00015 3.13410 D64 -0.20966 0.00000 -0.00016 0.00007 -0.00009 -0.20975 D65 -0.02218 -0.00000 0.00009 -0.00017 -0.00009 -0.02227 D66 2.91708 -0.00000 -0.00010 0.00008 -0.00002 2.91706 D67 -2.83236 0.00000 -0.00043 0.00017 -0.00026 -2.83262 D68 0.51114 -0.00000 -0.00048 -0.00001 -0.00048 0.51066 D69 0.50743 -0.00000 -0.00023 -0.00009 -0.00032 0.50711 D70 -2.43226 -0.00001 -0.00028 -0.00026 -0.00054 -2.43280 D71 -0.27182 0.00001 0.00030 0.00008 0.00038 -0.27143 D72 2.65269 0.00001 0.00038 0.00026 0.00064 2.65333 D73 2.74457 -0.00000 0.00041 -0.00020 0.00021 2.74478 D74 -0.25236 -0.00001 0.00005 -0.00006 -0.00000 -0.25236 D75 -0.11844 -0.00000 -0.00032 -0.00034 -0.00066 -0.11910 D76 3.00970 -0.00000 -0.00022 -0.00037 -0.00059 3.00911 D77 1.20085 -0.00000 -0.00003 -0.00032 -0.00035 1.20050 D78 -1.95419 -0.00000 0.00008 -0.00036 -0.00027 -1.95447 D79 -2.73503 -0.00000 -0.00015 -0.00028 -0.00043 -2.73546 D80 0.39311 -0.00000 -0.00004 -0.00032 -0.00036 0.39275 D81 0.00949 0.00000 -0.00009 0.00014 0.00005 0.00954 D82 -3.13966 0.00000 -0.00002 0.00011 0.00009 -3.13958 D83 -3.12752 -0.00000 -0.00011 -0.00002 -0.00014 -3.12765 D84 0.00652 -0.00000 -0.00005 -0.00005 -0.00010 0.00642 D85 -3.02142 -0.00000 -0.00069 -0.00036 -0.00105 -3.02247 D86 0.12106 -0.00000 -0.00073 -0.00028 -0.00101 0.12005 D87 0.12805 -0.00001 -0.00076 -0.00033 -0.00109 0.12696 D88 -3.01266 -0.00000 -0.00080 -0.00026 -0.00105 -3.01371 D89 -3.13366 -0.00000 -0.00008 0.00004 -0.00004 -3.13371 D90 0.01645 -0.00000 -0.00011 -0.00001 -0.00012 0.01634 D91 0.00705 -0.00000 -0.00004 -0.00004 -0.00008 0.00696 D92 -3.12602 -0.00000 -0.00007 -0.00009 -0.00016 -3.12618 D93 3.13518 0.00000 0.00007 -0.00004 0.00003 3.13521 D94 -0.00506 -0.00000 0.00005 -0.00003 0.00002 -0.00503 D95 -0.00554 0.00000 0.00003 0.00004 0.00007 -0.00547 D96 3.13741 0.00000 0.00001 0.00005 0.00006 3.13747 D97 -0.00364 0.00000 0.00002 0.00002 0.00005 -0.00359 D98 -3.14104 -0.00000 0.00001 -0.00001 -0.00000 -3.14104 D99 3.12955 0.00000 0.00005 0.00007 0.00012 3.12967 D100 -0.00785 0.00000 0.00004 0.00003 0.00007 -0.00778 D101 -0.00134 -0.00000 0.00001 0.00000 0.00001 -0.00133 D102 -3.14064 -0.00000 0.00000 -0.00002 -0.00002 -3.14066 D103 3.13608 0.00000 0.00002 0.00003 0.00006 3.13614 D104 -0.00322 0.00000 0.00001 0.00002 0.00003 -0.00319 D105 0.00282 -0.00000 -0.00002 -0.00001 -0.00003 0.00280 D106 -3.14008 -0.00000 -0.00001 -0.00002 -0.00003 -3.14011 D107 -3.14106 0.00000 -0.00001 0.00001 0.00000 -3.14106 D108 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D109 0.00066 -0.00000 0.00000 -0.00001 -0.00001 0.00065 D110 3.14089 -0.00000 0.00002 -0.00002 -0.00001 3.14088 D111 -3.13961 0.00000 -0.00001 0.00000 -0.00001 -3.13962 D112 0.00061 0.00000 0.00000 -0.00001 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.007460 0.000006 NO RMS Displacement 0.001208 0.000004 NO Predicted change in Energy=-6.392779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625705 5.308174 7.289120 2 9 0 -1.110314 7.938401 3.832881 3 9 0 3.895679 9.617964 3.882200 4 8 0 3.106594 5.625118 4.901927 5 1 0 3.250626 5.387760 3.964257 6 7 0 5.266935 7.448622 0.954658 7 7 0 4.350936 6.048078 2.460177 8 7 0 4.953317 7.082154 3.085709 9 7 0 2.051017 7.542719 8.479096 10 7 0 -0.381174 9.406120 15.453134 11 6 0 4.562440 6.313795 1.183722 12 6 0 5.490766 7.906440 2.174656 13 6 0 4.937113 7.168134 4.537980 14 6 0 3.535053 6.926283 5.062664 15 6 0 2.419289 8.008296 4.925083 16 6 0 1.062094 7.517503 4.588920 17 6 0 0.119474 8.372315 4.148510 18 6 0 0.352944 9.802887 4.253519 19 6 0 1.642080 10.185489 4.201602 20 6 0 2.664787 9.347049 4.364072 21 6 0 3.070135 7.578113 6.295544 22 6 0 2.287099 6.919990 7.362104 23 6 0 0.991137 5.529070 8.866083 24 6 0 1.316478 6.767048 9.349225 25 6 0 0.951363 7.318107 10.667955 26 6 0 0.329955 6.524038 11.641115 27 6 0 -0.016389 7.056262 12.872760 28 6 0 0.262032 8.400628 13.147785 29 6 0 0.887314 9.203223 12.187508 30 6 0 1.227882 8.660340 10.957591 31 6 0 -0.094309 8.957516 14.424816 32 1 0 4.195497 5.667049 0.400005 33 1 0 6.019699 8.809231 2.443724 34 1 0 0.829206 6.467176 4.713124 35 1 0 -0.475837 10.441355 4.554199 36 1 0 3.699311 8.369616 6.690471 37 1 0 0.418628 4.744728 9.339096 38 1 0 0.119583 5.478662 11.443296 39 1 0 -0.496516 6.438360 13.622997 40 1 0 1.101198 10.243083 12.407673 41 1 0 1.711837 9.272318 10.205873 42 1 0 5.325513 8.142226 4.824307 43 1 0 5.578824 6.384563 4.949860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.133174 0.000000 3 F 5.944255 5.280466 0.000000 4 O 2.827043 4.927113 4.195869 0.000000 5 H 3.701542 5.053793 4.279889 0.977911 0.000000 6 N 7.613506 7.013798 3.893185 4.855222 4.167774 7 N 5.594017 5.939940 3.869560 2.772982 1.977109 8 N 5.647005 6.169201 2.860651 2.971866 2.557728 9 N 2.567124 5.633639 5.370370 4.193753 5.144577 10 N 9.352639 11.735251 12.337863 11.738333 12.701633 11 C 6.849202 6.468193 4.317856 4.052014 3.210884 12 C 6.917182 6.806246 2.896432 4.280971 3.816365 13 C 4.689738 6.136925 2.741587 2.421602 2.518557 14 C 3.349774 4.910823 2.961198 1.379291 1.911661 15 C 3.675473 3.695386 2.420406 2.480416 2.912304 16 C 3.534101 2.338397 3.597304 2.803404 3.116999 17 C 4.639086 1.341745 3.985258 4.127664 4.329622 18 C 5.571107 2.407150 3.566938 5.045471 5.289005 19 C 5.772454 3.572258 2.345807 4.840686 5.065763 20 C 5.093928 4.064214 1.349330 3.786456 4.022316 21 C 2.868134 4.865251 3.265999 2.399518 3.203923 22 C 1.743766 5.003498 4.687891 2.898402 3.849867 23 C 1.714143 5.962725 7.070680 4.494320 5.399366 24 C 2.543220 6.139335 6.683439 4.928182 5.885681 25 C 3.988872 7.166136 7.746277 6.384223 7.345231 26 C 4.700761 8.064943 9.082264 7.344006 8.291899 27 C 6.076951 9.148456 10.133941 8.679595 9.634247 28 C 6.763640 9.426792 10.026782 9.153641 10.116632 29 C 6.301653 8.682746 8.843100 8.414733 9.368290 30 C 4.985274 7.533249 7.622030 7.029451 7.981728 31 C 8.197214 10.689244 11.291721 10.584709 11.547945 32 H 7.361556 6.715303 5.274968 4.631929 3.697928 33 H 7.419059 7.316091 2.689744 4.966641 4.656850 34 H 2.934867 2.588642 4.474500 2.435406 2.754852 35 H 6.184320 2.680978 4.498857 6.012559 6.306614 36 H 3.745750 5.611083 3.079500 3.329034 4.065098 37 H 2.444772 6.546420 8.100372 5.262007 6.109222 38 H 4.422064 8.092056 9.410786 7.192578 8.108496 39 H 6.774890 9.923368 11.148290 9.471051 10.413264 40 H 7.129377 9.150377 8.993530 9.037888 9.974240 41 H 4.922328 7.096400 6.699066 6.586293 7.511021 42 H 5.272165 6.514931 2.260485 3.356405 3.554142 43 H 4.717827 6.957486 3.798389 2.586692 2.717634 6 7 8 9 10 6 N 0.000000 7 N 2.251037 0.000000 8 N 2.184957 1.350358 0.000000 9 N 8.183407 6.614451 6.141993 0.000000 10 N 15.682434 14.229766 13.667875 7.617416 0.000000 11 C 1.355218 1.320862 2.088232 7.812808 15.414860 12 C 1.322155 2.198691 1.341013 7.190975 14.596119 13 C 3.609384 2.432159 1.454904 4.899210 12.346390 14 C 4.488649 2.865283 2.438056 3.775495 11.377535 15 C 4.917988 3.694520 3.265323 3.603247 10.983459 16 C 5.558174 4.184165 4.194137 4.013985 11.121198 17 C 6.127826 5.114471 5.114694 4.813841 11.362831 18 C 6.369643 5.770494 5.470795 5.084025 11.230661 19 C 5.583249 5.242960 4.673349 5.044642 11.458532 20 C 4.690342 4.165468 3.464293 4.534947 11.499942 21 C 5.776484 4.323367 3.754383 2.409927 9.955631 22 C 7.086201 5.389670 5.042079 1.300460 8.874981 23 C 9.195530 7.252120 7.177998 2.308222 7.765565 24 C 9.302656 7.561999 7.249656 1.377802 6.863267 25 C 10.629644 8.974280 8.576815 2.459836 5.388264 26 C 11.808005 10.034164 9.740736 3.741408 4.831520 27 C 13.042570 11.336307 10.976566 4.880071 3.509021 28 C 13.214678 11.682405 11.179977 5.072784 2.596029 29 C 12.183457 10.796879 10.191862 4.226559 3.509208 30 C 10.855454 9.422495 8.850765 2.840698 4.832718 31 C 14.576175 13.091128 12.552723 6.477319 1.158005 32 H 2.151656 2.100869 3.128869 8.566716 16.171681 33 H 2.152958 3.226300 2.128876 7.333499 14.511106 34 H 5.897690 4.201665 4.476043 4.102701 11.200457 35 H 7.408953 6.854455 6.551062 5.494715 10.948400 36 H 6.017078 4.869245 4.027952 2.569009 9.721572 37 H 10.055642 8.030025 8.070428 3.351574 7.729794 38 H 11.848523 9.946105 9.787002 4.096004 5.635112 39 H 13.954383 12.176151 11.880638 5.845447 3.488597 40 H 12.503357 11.274375 10.570208 4.860848 3.488950 41 H 10.077181 8.795248 8.124085 2.467452 5.650871 42 H 3.931755 3.305203 2.070025 4.943603 12.129949 43 H 4.146220 2.796329 2.086373 5.122719 12.448700 11 12 13 14 15 11 C 0.000000 12 C 2.092906 0.000000 13 C 3.481569 2.537110 0.000000 14 C 4.059170 3.622997 1.516430 0.000000 15 C 4.632733 4.124221 2.682380 1.560325 0.000000 16 C 5.029584 5.058960 3.891071 2.586407 1.481844 17 C 5.724283 5.741421 4.981103 3.820061 2.454531 18 C 6.270349 5.857934 5.295040 4.365248 2.818037 19 C 5.711928 4.910699 4.480494 3.866161 2.422322 20 C 4.787102 3.854225 3.152996 2.665615 1.472162 21 C 5.473226 4.790508 2.596675 1.470042 1.576966 22 C 6.611887 6.176259 3.880699 2.616267 2.672257 23 C 8.508153 8.406767 6.081919 4.784319 4.870078 24 C 8.798701 8.378384 6.034728 4.829289 4.725454 25 C 10.198000 9.648235 7.313364 6.184518 5.967558 26 C 11.283404 10.870089 8.490895 7.328742 7.188423 27 C 12.575792 12.062379 9.696301 8.580631 8.366867 28 C 12.883601 12.165255 9.874420 8.846216 8.510024 29 C 11.955695 11.096424 8.891442 7.934632 7.517820 30 C 10.590281 9.791858 7.562835 6.563547 6.183507 31 C 14.282897 13.504230 11.236842 10.244416 9.872392 32 H 1.080343 3.137193 4.463864 4.874653 5.395617 33 H 3.152524 1.080370 2.872473 4.071586 4.445402 34 H 5.139770 5.499585 4.170961 2.766688 2.224487 35 H 7.333561 6.905677 6.325684 5.357379 3.799879 36 H 5.941016 4.880208 2.758429 2.181730 2.210340 37 H 9.281340 9.330177 7.024267 5.723561 5.842690 38 H 11.211391 10.984142 8.587566 7.380616 7.360353 39 H 13.429226 13.002588 10.611052 9.474751 9.307004 40 H 12.385337 11.377294 9.279096 8.418668 7.919645 41 H 9.913527 8.980333 6.852373 5.939748 5.475855 42 H 4.144791 2.665249 1.087056 2.177402 2.911054 43 H 3.901518 3.166326 1.093354 2.117353 3.552434 16 17 18 19 20 16 C 0.000000 17 C 1.346550 0.000000 18 C 2.416272 1.453297 0.000000 19 C 2.757634 2.368279 1.345715 0.000000 20 C 2.442626 2.734079 2.358946 1.332407 0.000000 21 C 2.635995 3.734556 4.062341 3.636254 2.650288 22 C 3.090018 4.139449 4.659974 4.590023 3.875753 23 C 4.717312 5.576678 6.320487 6.622941 6.135648 24 C 4.825805 5.572893 6.009238 6.187873 5.772875 25 C 6.083312 6.656317 6.904870 7.107228 6.840422 26 C 7.159362 7.720075 8.082571 8.394894 8.147158 27 C 8.366474 8.824001 9.053821 9.366513 9.210547 28 C 8.641422 9.000449 9.004586 9.226291 9.155466 29 C 7.785290 8.118219 7.974543 8.081411 8.024104 30 C 6.472521 6.904716 6.856786 6.938373 6.783123 31 C 10.007785 10.295175 10.216162 10.442082 10.439488 32 H 5.548819 6.163093 6.835198 6.433380 5.621325 33 H 5.554123 6.157097 6.031154 4.914038 3.902873 34 H 1.082982 2.109992 3.400740 3.840348 3.432909 35 H 3.303839 2.190869 1.088544 2.162259 3.331242 36 H 3.478150 4.390536 4.380773 3.704600 2.727224 37 H 5.537735 6.339642 7.173032 7.582385 7.139850 38 H 7.213021 7.847747 8.393228 8.770082 8.459190 39 H 9.230837 9.689454 9.991434 10.362299 10.206958 40 H 8.280291 8.525100 8.200237 8.224078 8.243009 41 H 5.920449 6.327502 6.128509 6.073716 5.919489 42 H 4.315371 5.254758 5.273522 4.257977 2.956836 43 H 4.670619 5.864966 6.283284 5.523123 4.196556 21 22 23 24 25 21 C 0.000000 22 C 1.477775 0.000000 23 C 3.889535 2.424073 0.000000 24 C 3.613600 2.216787 1.368161 0.000000 25 C 4.865673 3.587665 2.539484 1.475135 0.000000 26 C 6.098753 4.721983 3.021246 2.506998 1.401333 27 C 7.284142 5.974275 4.404644 3.778291 2.422039 28 C 7.450850 6.306131 5.206766 4.267259 2.792236 29 C 6.490064 5.518793 4.953993 3.764968 2.422149 30 C 5.128332 4.132588 3.772970 2.485808 1.400692 31 C 8.831847 7.726870 6.620570 5.705269 4.230260 32 H 6.298887 7.326845 9.053255 9.465055 10.894089 33 H 5.005208 6.456934 8.791621 8.600973 9.774940 34 H 2.959729 3.057383 4.260673 4.671273 6.016562 35 H 4.878971 5.283764 6.698874 6.301206 7.012103 36 H 1.085498 2.132334 4.487337 3.913449 4.947450 37 H 4.931710 3.483022 1.080139 2.212694 2.944818 38 H 6.293870 4.840628 2.721061 2.734525 2.162538 39 H 8.228705 6.868716 5.066374 4.654042 3.406256 40 H 6.952474 6.156872 5.897194 4.635005 3.406546 41 H 4.472805 3.735158 4.040589 2.677038 2.147273 42 H 2.751271 4.143215 6.476986 6.199868 7.345787 43 H 3.086899 4.115951 6.092252 6.137450 7.414952 26 27 28 29 30 26 C 0.000000 27 C 1.385701 0.000000 28 C 2.407541 1.400170 0.000000 29 C 2.790560 2.428104 1.399024 0.000000 30 C 2.416043 2.790905 2.407751 1.386869 0.000000 31 C 3.721667 2.455548 1.438024 2.455505 3.722654 32 H 11.918028 13.237806 13.618020 12.743383 11.367899 33 H 11.053836 12.176701 12.161193 11.019888 9.770855 34 H 6.946189 8.224458 8.671991 7.959632 6.630405 35 H 8.137509 8.992686 8.863337 7.852296 6.861348 36 H 6.266385 7.331577 7.315241 6.230541 4.939715 37 H 2.910859 4.244904 5.281689 5.311431 4.313517 38 H 1.084527 2.133232 3.385773 3.874999 3.404013 39 H 2.149011 1.084057 2.156784 3.408824 3.874936 40 H 3.874755 3.408979 2.155599 1.084218 2.150317 41 H 3.394489 3.874268 3.393615 2.147437 1.083424 42 H 8.604824 9.720742 9.746071 8.662566 7.394335 43 H 8.505466 9.722650 9.976911 9.074065 7.759038 31 32 33 34 35 31 C 0.000000 32 H 15.030799 0.000000 33 H 13.451753 4.168670 0.000000 34 H 10.068348 5.529476 6.129977 0.000000 35 H 9.988815 7.865919 7.022103 4.185989 0.000000 36 H 8.634655 6.864403 4.859252 3.970728 5.127146 37 H 6.623839 9.747962 9.769255 4.953283 7.493121 38 H 4.586680 11.772970 11.264828 6.839294 8.511316 39 H 2.674104 14.051954 13.155160 9.008008 9.912996 40 H 2.674096 13.217369 11.203922 8.575403 8.012702 41 H 4.600080 10.738789 8.889494 6.230422 6.172032 42 H 11.054815 5.194023 2.567872 4.799471 6.246168 43 H 11.339282 4.809324 3.514841 4.756231 7.298838 36 37 38 39 40 36 H 0.000000 37 H 5.560387 0.000000 38 H 6.615240 2.248498 0.000000 39 H 8.330343 4.696561 2.460019 0.000000 40 H 6.553355 6.333560 4.959163 4.301816 0.000000 41 H 4.137992 4.787773 4.296314 4.958313 2.482576 42 H 2.485721 7.483571 8.832173 10.687194 8.931174 43 H 3.240792 6.970084 8.531627 10.589426 9.516106 41 42 43 41 H 0.000000 42 H 6.580047 0.000000 43 H 7.135713 1.780255 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275308 0.0637620 0.0618612 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1634197429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000226 -0.000148 0.000083 Rot= 1.000000 0.000001 -0.000005 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2850 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2825 1307. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320818 A.U. after 7 cycles NFock= 7 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 -0.000002096 0.000009821 -0.000002595 2 9 0.000014650 0.000014724 0.000004383 3 9 0.000021606 -0.000000171 -0.000008131 4 8 -0.000010051 0.000009834 0.000006215 5 1 0.000002422 -0.000005593 -0.000014939 6 7 -0.000034067 0.000000057 0.000036593 7 7 0.000016239 -0.000001092 -0.000016420 8 7 -0.000007774 0.000032778 0.000044250 9 7 0.000004576 -0.000000695 -0.000005004 10 7 -0.000002784 -0.000007273 0.000000503 11 6 -0.000000926 -0.000016192 -0.000040010 12 6 0.000033206 -0.000000419 -0.000023524 13 6 0.000004784 0.000009679 -0.000011981 14 6 -0.000013707 -0.000006454 0.000019553 15 6 0.000009711 0.000011975 -0.000025158 16 6 0.000011289 -0.000006583 0.000001989 17 6 -0.000024503 -0.000005800 -0.000003332 18 6 0.000004429 -0.000005824 0.000001300 19 6 0.000005856 0.000020039 0.000009498 20 6 -0.000025972 -0.000025655 0.000012701 21 6 0.000004827 0.000002091 0.000003618 22 6 0.000006106 0.000003090 -0.000000096 23 6 -0.000001248 -0.000012680 0.000002134 24 6 -0.000004096 -0.000000974 -0.000002151 25 6 -0.000002488 -0.000014909 -0.000002432 26 6 -0.000006989 -0.000001230 0.000013724 27 6 0.000003344 -0.000019506 -0.000017721 28 6 -0.000005684 0.000008822 0.000015134 29 6 0.000005453 -0.000011058 -0.000016582 30 6 0.000005074 0.000024795 0.000015370 31 6 0.000009910 -0.000001961 -0.000008311 32 1 -0.000002972 0.000000684 -0.000001029 33 1 -0.000000156 0.000000125 0.000003173 34 1 -0.000000035 0.000002287 0.000000634 35 1 -0.000006233 0.000000266 -0.000002610 36 1 -0.000003691 -0.000001627 0.000003967 37 1 0.000000472 -0.000000669 0.000002309 38 1 -0.000002041 -0.000002290 -0.000002232 39 1 -0.000001116 -0.000003778 0.000000948 40 1 0.000000829 0.000000649 0.000002641 41 1 -0.000001085 -0.000003995 0.000002596 42 1 0.000001672 0.000002775 0.000002178 43 1 -0.000006742 0.000001939 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044250 RMS 0.000012291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030825 RMS 0.000006601 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= -9.51D-08 DEPred=-6.39D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.15D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00323 0.00939 0.01062 0.01145 Eigenvalues --- 0.01402 0.01445 0.01590 0.01717 0.01778 Eigenvalues --- 0.01787 0.01815 0.01863 0.01874 0.02033 Eigenvalues --- 0.02090 0.02104 0.02121 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02211 0.02213 Eigenvalues --- 0.02334 0.02359 0.02388 0.02498 0.02515 Eigenvalues --- 0.02524 0.02620 0.02866 0.02927 0.03481 Eigenvalues --- 0.03789 0.04733 0.05739 0.05854 0.06829 Eigenvalues --- 0.08308 0.09046 0.09192 0.11180 0.12585 Eigenvalues --- 0.12833 0.15674 0.15810 0.15969 0.15984 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16185 Eigenvalues --- 0.16364 0.17748 0.17969 0.20386 0.21036 Eigenvalues --- 0.21995 0.22427 0.22878 0.23149 0.23443 Eigenvalues --- 0.23796 0.24130 0.24335 0.24677 0.24690 Eigenvalues --- 0.24998 0.25093 0.25986 0.26387 0.26828 Eigenvalues --- 0.29771 0.30176 0.30385 0.31794 0.32989 Eigenvalues --- 0.33388 0.33936 0.34292 0.34587 0.34953 Eigenvalues --- 0.34996 0.35108 0.35229 0.35304 0.35400 Eigenvalues --- 0.35432 0.35450 0.35615 0.35654 0.35752 Eigenvalues --- 0.35961 0.35973 0.36580 0.40235 0.41905 Eigenvalues --- 0.42483 0.42958 0.44290 0.45736 0.46438 Eigenvalues --- 0.46840 0.47766 0.48072 0.48681 0.49910 Eigenvalues --- 0.50717 0.51504 0.51807 0.53206 0.54366 Eigenvalues --- 0.55230 0.56912 0.57988 0.60686 0.61952 Eigenvalues --- 0.64182 0.65222 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.45680812D-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: 1.55238 -0.50969 -0.04270 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088148 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00006 0.00001 -0.00005 3.29519 R2 3.23926 0.00000 0.00002 -0.00000 0.00001 3.23927 R3 2.53553 -0.00002 0.00004 -0.00003 0.00001 2.53554 R4 2.54986 0.00002 0.00000 0.00003 0.00003 2.54990 R5 1.84798 0.00002 0.00006 0.00001 0.00007 1.84805 R6 2.60648 0.00000 -0.00008 0.00002 -0.00006 2.60642 R7 2.56099 -0.00001 -0.00004 -0.00001 -0.00005 2.56094 R8 2.49851 -0.00000 -0.00001 -0.00000 -0.00001 2.49850 R9 2.55181 0.00003 0.00000 0.00003 0.00003 2.55184 R10 2.49607 0.00000 0.00002 0.00000 0.00002 2.49609 R11 2.53415 0.00001 0.00001 0.00001 0.00002 2.53417 R12 2.74937 -0.00001 -0.00002 -0.00001 -0.00003 2.74934 R13 2.45751 -0.00000 0.00000 -0.00000 0.00000 2.45751 R14 2.60367 0.00001 -0.00002 0.00000 -0.00002 2.60365 R15 2.18831 -0.00000 -0.00001 0.00000 -0.00001 2.18830 R16 2.04155 0.00000 0.00001 0.00000 0.00001 2.04156 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86564 0.00001 -0.00002 0.00002 0.00000 2.86564 R19 2.05424 0.00000 -0.00001 0.00001 -0.00000 2.05424 R20 2.06614 -0.00001 0.00002 -0.00001 0.00001 2.06615 R21 2.94859 -0.00001 0.00026 -0.00008 0.00017 2.94876 R22 2.77798 -0.00000 -0.00002 -0.00000 -0.00002 2.77796 R23 2.80028 -0.00000 -0.00005 0.00000 -0.00005 2.80023 R24 2.78198 -0.00002 -0.00002 -0.00005 -0.00007 2.78191 R25 2.98003 0.00001 -0.00003 0.00004 0.00000 2.98004 R26 2.54461 0.00001 0.00002 0.00000 0.00002 2.54463 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74633 -0.00000 -0.00010 0.00003 -0.00007 2.74626 R29 2.54303 0.00001 0.00005 0.00000 0.00005 2.54308 R30 2.05705 0.00000 0.00001 0.00000 0.00001 2.05706 R31 2.51788 0.00001 0.00004 -0.00000 0.00004 2.51792 R32 2.79259 -0.00000 0.00001 -0.00001 -0.00001 2.79258 R33 2.05129 -0.00000 0.00001 -0.00001 0.00001 2.05130 R34 2.58545 0.00000 -0.00000 0.00001 0.00001 2.58546 R35 2.04117 0.00000 0.00001 -0.00000 0.00000 2.04117 R36 2.78760 -0.00000 0.00000 0.00000 0.00000 2.78761 R37 2.64814 0.00000 -0.00001 0.00001 -0.00000 2.64813 R38 2.64692 0.00002 -0.00002 0.00003 0.00000 2.64693 R39 2.61859 -0.00001 -0.00001 -0.00002 -0.00002 2.61857 R40 2.04946 0.00000 0.00001 -0.00000 0.00001 2.04947 R41 2.64594 0.00001 -0.00000 0.00002 0.00001 2.64595 R42 2.04857 0.00000 0.00001 0.00000 0.00001 2.04858 R43 2.64377 0.00000 -0.00001 0.00001 -0.00001 2.64376 R44 2.71747 -0.00001 0.00002 -0.00002 0.00000 2.71747 R45 2.62080 -0.00002 0.00001 -0.00002 -0.00001 2.62080 R46 2.04887 0.00000 0.00001 0.00000 0.00001 2.04889 R47 2.04738 -0.00000 0.00001 -0.00001 -0.00000 2.04737 A1 1.55359 0.00001 0.00001 -0.00000 0.00001 1.55360 A2 1.87021 0.00001 0.00003 0.00004 0.00007 1.87028 A3 1.79466 0.00003 0.00004 0.00004 0.00008 1.79474 A4 1.79484 0.00002 -0.00002 0.00007 0.00005 1.79490 A5 1.91216 -0.00002 0.00002 -0.00006 -0.00004 1.91213 A6 2.09750 -0.00000 -0.00004 -0.00000 -0.00004 2.09746 A7 2.27350 0.00002 0.00001 0.00007 0.00007 2.27358 A8 1.94941 -0.00000 0.00002 -0.00001 0.00000 1.94942 A9 1.99878 -0.00003 -0.00001 -0.00006 -0.00007 1.99871 A10 2.15945 0.00002 -0.00000 0.00004 0.00004 2.15949 A11 2.12495 0.00001 0.00001 0.00002 0.00003 2.12498 A12 1.92431 -0.00001 -0.00004 0.00001 -0.00003 1.92428 A13 2.21685 0.00001 -0.00003 0.00002 -0.00001 2.21684 A14 2.14201 0.00000 0.00007 -0.00003 0.00004 2.14205 A15 1.92436 -0.00001 -0.00001 0.00000 -0.00001 1.92435 A16 1.88798 0.00000 0.00001 0.00002 0.00004 1.88802 A17 1.90407 0.00000 -0.00003 -0.00001 -0.00004 1.90404 A18 1.96289 0.00000 0.00004 -0.00001 0.00002 1.96292 A19 1.87341 -0.00000 -0.00000 -0.00002 -0.00002 1.87339 A20 1.91056 -0.00000 -0.00000 0.00001 0.00001 1.91057 A21 1.97941 0.00001 -0.00001 0.00004 0.00003 1.97945 A22 2.00619 -0.00000 -0.00008 0.00001 -0.00007 2.00612 A23 2.00180 -0.00000 0.00002 0.00001 0.00003 2.00184 A24 2.11770 -0.00001 0.00006 -0.00010 -0.00003 2.11767 A25 2.10816 -0.00001 0.00004 -0.00000 0.00004 2.10820 A26 2.03226 -0.00000 -0.00015 0.00005 -0.00010 2.03217 A27 2.14715 -0.00000 -0.00006 -0.00003 -0.00009 2.14706 A28 1.94709 0.00000 0.00006 -0.00000 0.00005 1.94714 A29 2.07693 -0.00000 0.00010 -0.00001 0.00008 2.07702 A30 2.10647 -0.00000 0.00004 -0.00001 0.00003 2.10650 A31 2.10028 -0.00000 -0.00004 -0.00001 -0.00005 2.10023 A32 2.08536 0.00000 0.00006 -0.00000 0.00006 2.08542 A33 2.09746 0.00000 -0.00002 0.00001 -0.00001 2.09745 A34 2.10977 0.00001 -0.00005 0.00003 -0.00002 2.10975 A35 2.07439 -0.00001 -0.00002 -0.00002 -0.00004 2.07435 A36 2.08151 -0.00000 0.00008 -0.00001 0.00006 2.08157 A37 2.01637 0.00000 0.00009 0.00000 0.00009 2.01646 A38 2.06577 -0.00001 0.00000 -0.00003 -0.00003 2.06574 A39 2.18127 0.00000 -0.00007 0.00003 -0.00004 2.18123 A40 2.15517 -0.00001 -0.00011 -0.00002 -0.00013 2.15504 A41 2.06099 -0.00001 -0.00002 -0.00003 -0.00005 2.06094 A42 2.12975 0.00000 -0.00007 0.00003 -0.00004 2.12971 A43 2.08370 0.00001 0.00011 -0.00000 0.00010 2.08380 A44 2.18389 0.00000 -0.00001 -0.00001 -0.00002 2.18387 A45 2.03212 0.00000 -0.00003 0.00003 -0.00000 2.03211 A46 2.12942 0.00001 0.00007 0.00002 0.00009 2.12951 A47 1.93530 0.00000 -0.00007 0.00002 -0.00004 1.93526 A48 1.94902 -0.00000 -0.00002 -0.00001 -0.00004 1.94899 A49 1.99294 -0.00000 -0.00001 0.00001 0.00000 1.99294 A50 2.19249 -0.00000 0.00002 -0.00002 0.00000 2.19250 A51 2.09769 0.00001 -0.00001 0.00001 -0.00001 2.09768 A52 1.93205 -0.00001 -0.00002 -0.00000 -0.00002 1.93203 A53 2.10077 0.00001 -0.00003 0.00002 -0.00002 2.10076 A54 2.25036 0.00000 0.00005 -0.00002 0.00004 2.25039 A55 1.99673 0.00000 -0.00001 0.00001 0.00000 1.99673 A56 2.07856 0.00000 -0.00000 -0.00000 -0.00001 2.07855 A57 2.20788 -0.00000 0.00001 -0.00000 0.00000 2.20788 A58 2.11636 -0.00000 0.00002 -0.00001 0.00001 2.11637 A59 2.08744 0.00000 -0.00000 0.00000 -0.00000 2.08744 A60 2.07939 0.00000 -0.00001 0.00001 -0.00001 2.07938 A61 2.10649 -0.00000 0.00001 -0.00000 0.00001 2.10650 A62 2.10081 0.00000 -0.00001 0.00000 -0.00001 2.10080 A63 2.07585 0.00000 0.00000 0.00000 0.00000 2.07586 A64 2.08709 0.00000 0.00001 -0.00000 0.00001 2.08710 A65 2.10238 0.00000 0.00001 0.00000 0.00001 2.10239 A66 2.09371 -0.00000 -0.00002 -0.00000 -0.00002 2.09369 A67 2.10003 0.00000 -0.00003 0.00000 -0.00003 2.10000 A68 2.09091 0.00000 0.00002 -0.00001 0.00001 2.09093 A69 2.09224 -0.00000 0.00001 0.00000 0.00001 2.09226 A70 2.08737 0.00000 0.00002 -0.00000 0.00002 2.08739 A71 2.09324 -0.00000 -0.00002 -0.00000 -0.00002 2.09322 A72 2.10258 0.00000 -0.00001 0.00000 -0.00000 2.10258 A73 2.10599 -0.00000 -0.00000 -0.00000 -0.00001 2.10598 A74 2.07830 0.00000 -0.00001 -0.00000 -0.00001 2.07829 A75 2.09890 0.00000 0.00001 0.00001 0.00002 2.09892 A76 3.14175 -0.00001 -0.00003 -0.00005 -0.00008 3.14167 A77 3.14162 -0.00000 0.00005 -0.00035 -0.00030 3.14132 D1 0.00876 -0.00000 0.00003 -0.00009 -0.00006 0.00870 D2 3.13767 -0.00000 0.00007 -0.00006 0.00001 3.13768 D3 -0.00991 0.00000 -0.00003 0.00011 0.00008 -0.00983 D4 3.12771 0.00000 0.00007 0.00006 0.00013 3.12784 D5 -0.89800 0.00000 0.00043 0.00012 0.00055 -0.89745 D6 1.64553 -0.00000 0.00042 0.00001 0.00044 1.64597 D7 2.86502 0.00000 0.00033 0.00006 0.00039 2.86541 D8 -0.00689 0.00001 -0.00007 0.00028 0.00021 -0.00668 D9 3.13447 0.00000 -0.00003 0.00016 0.00014 3.13460 D10 0.00578 -0.00001 0.00016 -0.00055 -0.00039 0.00538 D11 -3.13097 -0.00000 0.00001 0.00000 0.00001 -3.13095 D12 -0.00111 -0.00001 0.00014 -0.00044 -0.00030 -0.00141 D13 3.13410 -0.00000 -0.00022 -0.00021 -0.00044 3.13366 D14 0.00506 -0.00000 -0.00004 0.00010 0.00005 0.00511 D15 -3.13631 0.00000 -0.00009 0.00021 0.00013 -3.13618 D16 -0.00313 0.00001 -0.00020 0.00066 0.00046 -0.00267 D17 3.13386 0.00000 -0.00006 0.00013 0.00007 3.13393 D18 -3.13749 0.00001 0.00022 0.00040 0.00061 -3.13688 D19 -0.00051 -0.00000 0.00036 -0.00013 0.00023 -0.00028 D20 -0.82828 -0.00000 -0.00034 -0.00029 -0.00063 -0.82891 D21 -2.98128 -0.00000 -0.00038 -0.00029 -0.00068 -2.98196 D22 1.22494 -0.00001 -0.00037 -0.00031 -0.00068 1.22426 D23 2.30543 0.00000 -0.00079 -0.00001 -0.00080 2.30463 D24 0.15243 0.00000 -0.00084 -0.00001 -0.00085 0.15159 D25 -1.92453 -0.00000 -0.00082 -0.00003 -0.00085 -1.92539 D26 -0.00498 0.00000 -0.00002 0.00004 0.00002 -0.00495 D27 -3.13465 0.00000 -0.00006 0.00002 -0.00004 -3.13469 D28 -0.00300 0.00000 -0.00000 0.00005 0.00004 -0.00296 D29 -3.13767 0.00000 -0.00003 -0.00000 -0.00003 -3.13770 D30 1.20717 -0.00001 -0.00005 -0.00022 -0.00027 1.20691 D31 -1.29380 -0.00000 0.00001 -0.00015 -0.00013 -1.29393 D32 -2.59774 -0.00000 0.00005 -0.00015 -0.00010 -2.59783 D33 -2.96726 -0.00000 -0.00002 -0.00020 -0.00022 -2.96748 D34 0.81495 0.00000 0.00004 -0.00012 -0.00008 0.81487 D35 -0.48899 -0.00000 0.00008 -0.00012 -0.00004 -0.48903 D36 -0.86489 -0.00000 -0.00000 -0.00020 -0.00021 -0.86509 D37 2.91733 0.00000 0.00006 -0.00013 -0.00007 2.91726 D38 1.61339 0.00000 0.00010 -0.00013 -0.00003 1.61336 D39 -0.04087 0.00000 -0.00015 0.00006 -0.00009 -0.04096 D40 -2.56041 -0.00000 0.00010 0.00002 0.00012 -2.56029 D41 2.45105 0.00000 -0.00019 -0.00000 -0.00019 2.45086 D42 -0.06849 -0.00000 0.00006 -0.00004 0.00002 -0.06847 D43 0.07454 0.00000 0.00028 -0.00001 0.00026 0.07480 D44 2.66885 0.00000 0.00014 -0.00002 0.00012 2.66897 D45 -2.39586 -0.00000 0.00019 -0.00010 0.00009 -2.39577 D46 0.19844 -0.00001 0.00005 -0.00010 -0.00005 0.19839 D47 -2.87131 -0.00000 0.00053 -0.00011 0.00042 -2.87090 D48 0.28496 -0.00000 0.00049 -0.00007 0.00042 0.28538 D49 -0.28283 0.00000 0.00028 -0.00009 0.00019 -0.28264 D50 2.87345 0.00000 0.00024 -0.00004 0.00019 2.87364 D51 2.29736 0.00000 0.00061 -0.00014 0.00048 2.29784 D52 -0.82955 0.00000 0.00057 -0.00009 0.00048 -0.82907 D53 0.06486 0.00000 -0.00067 0.00022 -0.00045 0.06441 D54 3.06767 0.00000 -0.00055 0.00018 -0.00036 3.06731 D55 -2.48113 0.00000 -0.00037 0.00017 -0.00020 -2.48134 D56 0.52168 0.00000 -0.00025 0.00013 -0.00012 0.52156 D57 1.23265 -0.00000 -0.00073 0.00022 -0.00051 1.23214 D58 -2.04771 0.00000 -0.00061 0.00018 -0.00043 -2.04814 D59 -0.20573 0.00000 -0.00028 0.00012 -0.00016 -0.20589 D60 -2.55836 -0.00000 -0.00025 0.00009 -0.00015 -2.55851 D61 2.32230 0.00001 0.00009 0.00007 0.00016 2.32246 D62 -0.03033 0.00000 0.00013 0.00004 0.00017 -0.03016 D63 3.13410 0.00000 -0.00008 0.00008 -0.00000 3.13410 D64 -0.20975 -0.00000 -0.00006 0.00002 -0.00004 -0.20979 D65 -0.02227 -0.00000 -0.00004 0.00004 -0.00001 -0.02228 D66 2.91706 -0.00000 -0.00002 -0.00002 -0.00004 2.91702 D67 -2.83262 0.00000 -0.00016 -0.00003 -0.00019 -2.83281 D68 0.51066 -0.00000 -0.00029 -0.00004 -0.00032 0.51033 D69 0.50711 -0.00000 -0.00018 0.00002 -0.00017 0.50695 D70 -2.43280 -0.00000 -0.00031 0.00001 -0.00029 -2.43309 D71 -0.27143 0.00000 0.00022 0.00002 0.00024 -0.27120 D72 2.65333 0.00000 0.00037 0.00001 0.00038 2.65370 D73 2.74478 -0.00000 0.00015 -0.00014 0.00001 2.74478 D74 -0.25236 -0.00000 0.00001 -0.00009 -0.00008 -0.25245 D75 -0.11910 -0.00000 -0.00038 -0.00018 -0.00055 -0.11966 D76 3.00911 -0.00000 -0.00033 -0.00015 -0.00048 3.00863 D77 1.20050 -0.00001 -0.00018 -0.00023 -0.00042 1.20009 D78 -1.95447 -0.00001 -0.00014 -0.00020 -0.00034 -1.95481 D79 -2.73546 -0.00000 -0.00024 -0.00019 -0.00043 -2.73589 D80 0.39275 -0.00000 -0.00019 -0.00016 -0.00035 0.39240 D81 0.00954 -0.00000 0.00002 -0.00011 -0.00009 0.00945 D82 -3.13958 -0.00000 0.00005 -0.00006 -0.00001 -3.13959 D83 -3.12765 -0.00000 -0.00008 -0.00006 -0.00014 -3.12779 D84 0.00642 -0.00000 -0.00006 -0.00001 -0.00006 0.00636 D85 -3.02247 -0.00000 -0.00062 -0.00020 -0.00081 -3.02329 D86 0.12005 -0.00000 -0.00060 -0.00020 -0.00080 0.11925 D87 0.12696 -0.00000 -0.00064 -0.00025 -0.00089 0.12606 D88 -3.01371 -0.00000 -0.00062 -0.00026 -0.00088 -3.01459 D89 -3.13371 -0.00000 -0.00003 -0.00001 -0.00004 -3.13374 D90 0.01634 -0.00000 -0.00007 -0.00003 -0.00010 0.01624 D91 0.00696 -0.00000 -0.00005 -0.00000 -0.00005 0.00691 D92 -3.12618 -0.00000 -0.00009 -0.00002 -0.00011 -3.12629 D93 3.13521 0.00000 0.00002 0.00001 0.00002 3.13523 D94 -0.00503 0.00000 0.00001 0.00001 0.00002 -0.00501 D95 -0.00547 0.00000 0.00004 0.00000 0.00004 -0.00544 D96 3.13747 0.00000 0.00003 -0.00000 0.00003 3.13750 D97 -0.00359 0.00000 0.00003 0.00000 0.00003 -0.00356 D98 -3.14104 -0.00000 -0.00000 -0.00000 -0.00001 -3.14105 D99 3.12967 0.00000 0.00007 0.00002 0.00009 3.12976 D100 -0.00778 0.00000 0.00004 0.00002 0.00006 -0.00772 D101 -0.00133 -0.00000 0.00001 0.00000 0.00001 -0.00133 D102 -3.14066 0.00000 -0.00001 0.00001 0.00000 -3.14066 D103 3.13614 0.00000 0.00003 0.00001 0.00004 3.13618 D104 -0.00319 0.00000 0.00002 0.00002 0.00004 -0.00315 D105 0.00280 -0.00000 -0.00002 -0.00000 -0.00002 0.00278 D106 -3.14011 -0.00000 -0.00002 -0.00000 -0.00002 -3.14012 D107 -3.14106 -0.00000 -0.00000 -0.00002 -0.00002 -3.14108 D108 -0.00078 -0.00000 -0.00000 -0.00001 -0.00001 -0.00079 D109 0.00065 -0.00000 -0.00001 0.00000 -0.00000 0.00065 D110 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D111 -3.13962 0.00000 -0.00001 0.00000 -0.00001 -3.13963 D112 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004547 0.000006 NO RMS Displacement 0.000881 0.000004 NO Predicted change in Energy=-4.223739D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625189 5.308542 7.288976 2 9 0 -1.110070 7.937771 3.831401 3 9 0 3.895680 9.618137 3.882605 4 8 0 3.106650 5.625379 4.902064 5 1 0 3.251230 5.387805 3.964496 6 7 0 5.266119 7.448771 0.954887 7 7 0 4.351965 6.047499 2.460756 8 7 0 4.953457 7.082254 3.086056 9 7 0 2.050865 7.542853 8.479212 10 7 0 -0.380461 9.405646 15.453724 11 6 0 4.562814 6.313286 1.184195 12 6 0 5.490119 7.906809 2.174767 13 6 0 4.937063 7.168559 4.538291 14 6 0 3.534983 6.926544 5.062846 15 6 0 2.419036 8.008468 4.925003 16 6 0 1.062069 7.517370 4.588484 17 6 0 0.119542 8.371944 4.147376 18 6 0 0.352734 9.802553 4.251967 19 6 0 1.641834 10.185447 4.200680 20 6 0 2.664547 9.347120 4.363852 21 6 0 3.069762 7.578431 6.295568 22 6 0 2.286787 6.920236 7.362123 23 6 0 0.990837 5.529258 8.866059 24 6 0 1.316314 6.767164 9.349303 25 6 0 0.951405 7.318100 10.668144 26 6 0 0.329117 6.524253 11.640921 27 6 0 -0.016976 7.056355 12.872676 28 6 0 0.262550 8.400391 13.148221 29 6 0 0.888678 9.202757 12.188310 30 6 0 1.229006 8.660005 10.958272 31 6 0 -0.093526 8.957155 14.425381 32 1 0 4.196214 5.666147 0.400635 33 1 0 6.018326 8.810110 2.443552 34 1 0 0.829219 6.467070 4.712970 35 1 0 -0.476374 10.441008 4.551793 36 1 0 3.698759 8.370072 6.690515 37 1 0 0.418389 4.744852 9.339046 38 1 0 0.117801 5.479142 11.442678 39 1 0 -0.497794 6.438627 13.622620 40 1 0 1.103405 10.242367 12.408864 41 1 0 1.713611 9.271815 10.206837 42 1 0 5.325271 8.142766 4.824482 43 1 0 5.578853 6.385161 4.950390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.133158 0.000000 3 F 5.943997 5.280510 0.000000 4 O 2.827094 4.926886 4.195710 0.000000 5 H 3.701683 5.053808 4.279922 0.977946 0.000000 6 N 7.612992 7.012079 3.893043 4.854717 4.167146 7 N 5.594021 5.940171 3.870311 2.772901 1.976878 8 N 5.646943 6.168777 2.860785 2.971711 2.557419 9 N 2.567101 5.634679 5.370190 4.193731 5.144684 10 N 9.352647 11.737349 12.337801 11.738309 12.701755 11 C 6.848905 6.467478 4.318394 4.051688 3.210426 12 C 6.916922 6.804990 2.896133 4.280654 3.815906 13 C 4.689823 6.136710 2.741320 2.421600 2.518404 14 C 3.349760 4.910759 2.961038 1.379257 1.911702 15 C 3.675345 3.695342 2.420352 2.480414 2.912558 16 C 3.533933 2.338397 3.597338 2.803262 3.117184 17 C 4.639078 1.341750 3.985262 4.127467 4.329665 18 C 5.571238 2.407091 3.566917 5.045341 5.289038 19 C 5.772525 3.572309 2.345812 4.840645 5.065897 20 C 5.093792 4.064173 1.349347 3.786355 4.022419 21 C 2.868108 4.865412 3.265720 2.399506 3.204008 22 C 1.743738 5.004000 4.687670 2.898400 3.849983 23 C 1.714150 5.963432 7.070492 4.494348 5.399510 24 C 2.543212 6.140431 6.683259 4.928175 5.885803 25 C 3.988870 7.167616 7.746125 6.384204 7.345347 26 C 4.700764 8.065847 9.082068 7.344036 8.292030 27 C 6.076945 9.149666 10.133754 8.679596 9.634360 28 C 6.763658 9.428745 10.026673 9.153617 10.116753 29 C 6.301653 8.685223 8.843038 8.414655 9.368384 30 C 4.985278 7.535595 7.621957 7.029378 7.981828 31 C 8.197233 10.691348 11.291625 10.584679 11.548064 32 H 7.361202 6.714692 5.275666 4.631595 3.697509 33 H 7.418811 7.314447 2.688756 4.966352 4.656422 34 H 2.934546 2.588623 4.474585 2.435343 2.755206 35 H 6.184734 2.680808 4.498864 6.012573 6.306727 36 H 3.745772 5.611261 3.079091 3.329038 4.065142 37 H 2.444770 6.547142 8.100198 5.262023 6.109351 38 H 4.422054 8.092222 9.410545 7.192652 8.108633 39 H 6.774895 9.924227 11.148085 9.471087 10.413394 40 H 7.129386 9.153333 8.993529 9.037789 9.974331 41 H 4.922323 7.099228 6.699051 6.586173 7.511101 42 H 5.272301 6.514741 2.259996 3.356417 3.554017 43 H 4.718003 6.957329 3.798075 2.586772 2.717450 6 7 8 9 10 6 N 0.000000 7 N 2.250974 0.000000 8 N 2.184943 1.350374 0.000000 9 N 8.183042 6.614602 6.141932 0.000000 10 N 15.682140 14.229906 13.667774 7.617425 0.000000 11 C 1.355193 1.320873 2.088298 7.812745 15.414867 12 C 1.322150 2.198686 1.341024 7.190755 14.595921 13 C 3.609374 2.432132 1.454890 4.899091 12.346145 14 C 4.488305 2.865494 2.438035 3.775447 11.377477 15 C 4.917414 3.695150 3.265408 3.603436 10.983773 16 C 5.557137 4.184635 4.193986 4.014490 11.122047 17 C 6.126295 5.114796 5.114336 4.814789 11.364508 18 C 6.368075 5.770851 5.470469 5.085222 11.232741 19 C 5.582116 5.243545 4.673227 5.045437 11.459876 20 C 4.689664 4.166132 3.464317 4.535214 11.500468 21 C 5.776129 4.323607 3.754393 2.409921 9.955631 22 C 7.085792 5.389808 5.042036 1.300461 8.874992 23 C 9.195065 7.252149 7.177924 2.308219 7.765576 24 C 9.302245 7.562088 7.249576 1.377794 6.863279 25 C 10.629261 8.974377 8.576718 2.459827 5.388274 26 C 11.807627 10.034243 9.740719 3.741439 4.831500 27 C 13.042192 11.336380 10.976512 4.880079 3.509003 28 C 13.214336 11.682523 11.179860 5.072779 2.596025 29 C 12.183113 10.797005 10.191663 4.226507 3.509246 30 C 10.855095 9.422624 8.850572 2.840637 4.832748 31 C 14.575844 13.091247 12.552593 6.477314 1.158001 32 H 2.151660 2.100901 3.128939 8.566677 16.171744 33 H 2.152947 3.226310 2.128907 7.333204 14.510814 34 H 5.896864 4.202172 4.476007 4.102963 11.200998 35 H 7.407256 6.854795 6.550777 5.496440 10.951405 36 H 6.016880 4.869485 4.028011 2.568907 9.721434 37 H 10.055138 8.029993 8.070327 3.351582 7.729841 38 H 11.848138 9.946160 9.787066 4.096067 5.635085 39 H 13.954016 12.176221 11.880639 5.845479 3.488540 40 H 12.503039 11.274526 10.569957 4.860784 3.489001 41 H 10.076825 8.795391 8.123812 2.467335 5.650917 42 H 3.931780 3.305249 2.070039 4.943549 12.129758 43 H 4.146458 2.795987 2.086336 5.122454 12.448164 11 12 13 14 15 11 C 0.000000 12 C 2.092951 0.000000 13 C 3.481596 2.537150 0.000000 14 C 4.059120 3.622772 1.516430 0.000000 15 C 4.632825 4.123795 2.682435 1.560417 0.000000 16 C 5.029336 5.058193 3.890986 2.586388 1.481817 17 C 5.723738 5.740264 4.980909 3.820013 2.454483 18 C 6.269847 5.856733 5.294901 4.365279 2.818035 19 C 5.711825 4.909767 4.480416 3.866238 2.422379 20 C 4.787252 3.853628 3.152917 2.665603 1.472125 21 C 5.473200 4.790298 2.596696 1.470030 1.576967 22 C 6.611768 6.176028 3.880677 2.616239 2.672320 23 C 8.507923 8.406526 6.081907 4.784299 4.870130 24 C 8.798565 8.378150 6.034631 4.829244 4.725597 25 C 10.197902 9.648002 7.313202 6.184460 5.967765 26 C 11.283253 10.869934 8.490916 7.328743 7.188478 27 C 12.575659 12.062198 9.696240 8.580600 8.366970 28 C 12.883563 12.165023 9.874177 8.846148 8.510309 29 C 11.955704 11.096115 8.891016 7.934501 7.518241 30 C 10.590276 9.791545 7.562424 6.563418 6.183932 31 C 14.282876 13.503995 11.236568 10.244341 9.872698 32 H 1.080347 3.137244 4.463888 4.874632 5.395807 33 H 3.152558 1.080370 2.872586 4.071304 4.444673 34 H 5.139614 5.499028 4.170969 2.766711 2.224496 35 H 7.332954 6.904451 6.325694 5.357576 3.799991 36 H 5.941087 4.880119 2.758460 2.181720 2.210313 37 H 9.281047 9.329915 7.024245 5.723532 5.842735 38 H 11.211173 10.984058 8.587780 7.380674 7.360249 39 H 13.429068 13.002462 10.611103 9.474760 9.307032 40 H 12.385410 11.376944 9.278532 8.418506 7.920188 41 H 9.913573 8.979945 6.851770 5.939557 5.476445 42 H 4.144880 2.665304 1.087056 2.177417 2.911073 43 H 3.901503 3.166603 1.093358 2.117344 3.552494 16 17 18 19 20 16 C 0.000000 17 C 1.346562 0.000000 18 C 2.416291 1.453259 0.000000 19 C 2.757745 2.368334 1.345740 0.000000 20 C 2.442618 2.734022 2.358901 1.332426 0.000000 21 C 2.636038 3.734727 4.062667 3.636490 2.650280 22 C 3.090239 4.139928 4.660620 4.590456 3.875835 23 C 4.717554 5.577274 6.321240 6.623417 6.135735 24 C 4.826266 5.573833 6.010399 6.188613 5.773094 25 C 6.083931 6.657551 6.906391 7.108196 6.840750 26 C 7.159635 7.720822 8.083591 8.395520 8.147303 27 C 8.366882 8.824980 9.055104 9.367303 9.210768 28 C 8.642225 9.002026 9.006527 9.227531 9.155928 29 C 7.786395 8.120248 7.976999 8.083016 8.024754 30 C 6.473614 6.906677 6.859139 6.939917 6.783751 31 C 10.008643 10.296857 10.218229 10.443404 10.439991 32 H 5.548691 6.162683 6.834834 6.433450 5.621624 33 H 5.553053 6.155538 6.029448 4.912508 3.901765 34 H 1.082980 2.109996 3.400737 3.840458 3.432929 35 H 3.303908 2.190820 1.088550 2.162266 3.331260 36 H 3.478185 4.390712 4.381141 3.704835 2.727192 37 H 5.537962 6.340232 7.173773 7.582855 7.139933 38 H 7.212904 7.847913 8.393652 8.770320 8.459133 39 H 9.231060 9.690153 9.992424 10.362896 10.207082 40 H 8.281646 8.527523 8.203165 8.226021 8.243837 41 H 5.921865 6.329920 6.131407 6.075673 5.920340 42 H 4.315288 5.254579 5.273404 4.257861 2.956704 43 H 4.670568 5.864828 6.283206 5.523075 4.196475 21 22 23 24 25 21 C 0.000000 22 C 1.477772 0.000000 23 C 3.889533 2.424074 0.000000 24 C 3.613590 2.216784 1.368164 0.000000 25 C 4.865658 3.587661 2.539492 1.475137 0.000000 26 C 6.098789 4.722011 3.021216 2.507006 1.401332 27 C 7.284152 5.974282 4.404621 3.778287 2.422031 28 C 7.450833 6.306134 5.206795 4.267274 2.792250 29 C 6.489990 5.518757 4.954027 3.764963 2.422142 30 C 5.128255 4.132551 3.773017 2.485810 1.400695 31 C 8.831825 7.726871 6.620603 5.705285 4.230274 32 H 6.298885 7.326730 9.052988 9.464920 10.894010 33 H 5.004906 6.456651 8.791373 8.600694 9.774645 34 H 2.959691 3.057430 4.260723 4.671499 6.016916 35 H 4.879567 5.284775 6.700066 6.302932 7.014332 36 H 1.085503 2.132310 4.487322 3.913375 4.947335 37 H 4.931704 3.483021 1.080141 2.212718 2.944862 38 H 6.293952 4.840680 2.720968 2.734530 2.162537 39 H 8.228749 6.868745 5.066345 4.654049 3.406257 40 H 6.952375 6.156829 5.897248 4.635006 3.406545 41 H 4.472664 3.735084 4.040646 2.677029 2.147269 42 H 2.751343 4.143257 6.477043 6.199840 7.345689 43 H 3.086897 4.115879 6.092202 6.137230 7.414604 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407546 1.400176 0.000000 29 C 2.790542 2.428088 1.399020 0.000000 30 C 2.416039 2.790897 2.407761 1.386865 0.000000 31 C 3.721674 2.455564 1.438024 2.455511 3.722665 32 H 11.917836 13.237653 13.618030 12.743495 11.367990 33 H 11.053680 12.176500 12.160870 11.019427 9.770393 34 H 6.946213 8.224604 8.672503 7.960416 6.631184 35 H 8.139135 8.994666 8.866155 7.855763 6.864639 36 H 6.266423 7.331552 7.315082 6.230222 4.939382 37 H 2.910818 4.244894 5.281767 5.311533 4.313631 38 H 1.084533 2.133227 3.385783 3.874987 3.404014 39 H 2.149010 1.084062 2.156779 3.408807 3.874933 40 H 3.874743 3.408966 2.155588 1.084224 2.150317 41 H 3.394483 3.874260 3.393626 2.147444 1.083424 42 H 8.604939 9.720767 9.745878 8.662152 7.393936 43 H 8.505426 9.722470 9.976405 9.073261 7.758268 31 32 33 34 35 31 C 0.000000 32 H 15.030838 0.000000 33 H 13.451416 4.168705 0.000000 34 H 10.068909 5.529409 6.129186 0.000000 35 H 9.991804 7.865398 7.020373 4.186016 0.000000 36 H 8.634480 6.864493 4.859086 3.970688 5.127830 37 H 6.623923 9.747612 9.769005 4.953322 7.494303 38 H 4.586692 11.772643 11.264804 6.838939 8.512194 39 H 2.674105 14.051738 13.155049 9.007977 9.914606 40 H 2.674089 13.217595 11.203360 8.576412 8.016778 41 H 4.600094 10.738983 8.888889 6.231479 6.175967 42 H 11.054585 5.194115 2.567977 4.799466 6.246227 43 H 11.338716 4.809255 3.515359 4.756269 7.298941 36 37 38 39 40 36 H 0.000000 37 H 5.560374 0.000000 38 H 6.615420 2.248289 0.000000 39 H 8.330403 4.696517 2.460024 0.000000 40 H 6.552929 6.333695 4.959157 4.301799 0.000000 41 H 4.137448 4.787907 4.296310 4.958310 2.482589 42 H 2.485817 7.483622 8.832505 10.687348 8.930584 43 H 3.240781 6.970029 8.531926 10.589432 9.515068 41 42 43 41 H 0.000000 42 H 6.579406 0.000000 43 H 7.134641 1.780262 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275125 0.0637584 0.0618604 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1525592298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000029 -0.000010 -0.000021 Rot= 1.000000 -0.000001 -0.000003 -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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2692 2492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2170 363. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320821 A.U. after 7 cycles NFock= 7 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 -0.000000150 -0.000004688 0.000003829 2 9 0.000015137 0.000012816 0.000002667 3 9 0.000010856 0.000007642 -0.000006153 4 8 -0.000004072 -0.000010725 -0.000007658 5 1 -0.000000130 0.000003211 0.000009275 6 7 0.000028398 -0.000004277 0.000011007 7 7 -0.000017670 0.000004326 -0.000011443 8 7 0.000021779 0.000004381 0.000014629 9 7 0.000006126 0.000003661 -0.000005272 10 7 0.000006131 -0.000003412 0.000012969 11 6 -0.000008910 -0.000003985 -0.000001589 12 6 -0.000030730 0.000025120 -0.000025130 13 6 0.000026412 -0.000005820 -0.000001019 14 6 -0.000023699 0.000015316 0.000009840 15 6 0.000018076 -0.000010532 -0.000027849 16 6 0.000005018 0.000009703 0.000004275 17 6 -0.000029325 -0.000017826 -0.000003826 18 6 0.000005604 0.000008775 0.000005674 19 6 0.000008370 0.000012804 -0.000000851 20 6 -0.000024347 -0.000015239 0.000015208 21 6 0.000010793 0.000001484 0.000002956 22 6 0.000000112 0.000012894 -0.000003589 23 6 -0.000004768 -0.000009706 -0.000007394 24 6 -0.000002116 -0.000006387 0.000004888 25 6 -0.000001100 -0.000011024 -0.000003239 26 6 -0.000006432 -0.000008579 0.000005102 27 6 -0.000001302 -0.000015558 -0.000001388 28 6 0.000005379 0.000002607 0.000012296 29 6 0.000007329 0.000001165 -0.000010947 30 6 0.000003437 0.000019015 0.000011721 31 6 -0.000009879 -0.000007135 -0.000025426 32 1 -0.000000342 0.000001931 0.000002776 33 1 -0.000001014 -0.000001730 0.000004884 34 1 0.000002143 0.000002223 -0.000000336 35 1 -0.000004369 -0.000002501 0.000000343 36 1 -0.000002873 -0.000004236 0.000002284 37 1 0.000000862 0.000001907 0.000001225 38 1 -0.000001804 0.000001376 0.000000287 39 1 0.000000415 -0.000003849 -0.000001925 40 1 0.000001145 -0.000002504 0.000001009 41 1 -0.000001597 -0.000003206 0.000004095 42 1 0.000000868 -0.000003756 0.000001838 43 1 -0.000007758 0.000004316 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030730 RMS 0.000010514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017889 RMS 0.000004875 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.37D-08 DEPred=-4.22D-08 R= 5.62D-01 Trust test= 5.62D-01 RLast= 3.50D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00291 0.00872 0.01062 0.01169 Eigenvalues --- 0.01405 0.01445 0.01586 0.01720 0.01781 Eigenvalues --- 0.01786 0.01816 0.01864 0.01922 0.02038 Eigenvalues --- 0.02089 0.02106 0.02121 0.02148 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02211 0.02213 Eigenvalues --- 0.02335 0.02379 0.02412 0.02502 0.02517 Eigenvalues --- 0.02532 0.02639 0.02926 0.03282 0.03491 Eigenvalues --- 0.04667 0.05490 0.05739 0.05912 0.06910 Eigenvalues --- 0.08278 0.09052 0.09191 0.11038 0.12531 Eigenvalues --- 0.12827 0.15530 0.15813 0.15981 0.15986 Eigenvalues --- 0.16000 0.16001 0.16006 0.16049 0.16239 Eigenvalues --- 0.16364 0.17677 0.17874 0.20373 0.21070 Eigenvalues --- 0.21992 0.22400 0.22845 0.23327 0.23475 Eigenvalues --- 0.23688 0.24147 0.24354 0.24631 0.24689 Eigenvalues --- 0.24998 0.25114 0.26001 0.26179 0.26839 Eigenvalues --- 0.29485 0.30367 0.30423 0.31203 0.32752 Eigenvalues --- 0.33414 0.33731 0.34302 0.34573 0.34963 Eigenvalues --- 0.35007 0.35141 0.35231 0.35300 0.35410 Eigenvalues --- 0.35435 0.35492 0.35589 0.35683 0.35734 Eigenvalues --- 0.35942 0.35975 0.36902 0.40147 0.41910 Eigenvalues --- 0.42489 0.42949 0.45017 0.45737 0.46471 Eigenvalues --- 0.46954 0.47810 0.48095 0.48627 0.49940 Eigenvalues --- 0.50943 0.51512 0.51890 0.52661 0.54485 Eigenvalues --- 0.55334 0.56781 0.57870 0.59770 0.61088 Eigenvalues --- 0.63995 0.66263 1.30373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.32678123D-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: 1.23381 -0.34348 0.10968 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036270 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29519 0.00001 -0.00000 0.00000 0.00000 3.29519 R2 3.23927 -0.00000 -0.00000 -0.00000 -0.00000 3.23927 R3 2.53554 -0.00002 -0.00000 -0.00002 -0.00002 2.53552 R4 2.54990 0.00001 0.00001 0.00002 0.00002 2.54992 R5 1.84805 -0.00001 0.00000 0.00001 0.00001 1.84806 R6 2.60642 0.00001 0.00000 0.00000 0.00000 2.60642 R7 2.56094 0.00001 -0.00000 -0.00000 -0.00001 2.56094 R8 2.49850 -0.00001 -0.00000 -0.00001 -0.00001 2.49849 R9 2.55184 0.00001 0.00001 0.00002 0.00002 2.55186 R10 2.49609 -0.00001 0.00000 -0.00000 0.00000 2.49609 R11 2.53417 0.00001 0.00000 0.00001 0.00002 2.53418 R12 2.74934 0.00000 -0.00000 -0.00001 -0.00001 2.74933 R13 2.45751 -0.00000 -0.00000 -0.00000 -0.00000 2.45751 R14 2.60365 0.00001 -0.00000 0.00001 0.00001 2.60366 R15 2.18830 0.00001 -0.00000 0.00000 0.00000 2.18830 R16 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86564 0.00001 0.00000 0.00002 0.00002 2.86566 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06615 -0.00001 -0.00000 -0.00001 -0.00001 2.06614 R21 2.94876 -0.00000 -0.00001 -0.00003 -0.00004 2.94872 R22 2.77796 -0.00001 -0.00000 -0.00001 -0.00001 2.77795 R23 2.80023 -0.00000 -0.00000 0.00001 0.00001 2.80024 R24 2.78191 -0.00001 -0.00001 -0.00001 -0.00002 2.78190 R25 2.98004 0.00000 0.00001 0.00003 0.00004 2.98007 R26 2.54463 0.00000 0.00000 0.00000 0.00000 2.54464 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R28 2.74626 0.00001 0.00000 0.00002 0.00002 2.74628 R29 2.54308 0.00001 0.00000 -0.00001 -0.00000 2.54308 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51792 0.00000 0.00000 -0.00000 -0.00000 2.51792 R32 2.79258 -0.00000 -0.00000 -0.00001 -0.00001 2.79258 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00001 2.05130 R34 2.58546 0.00000 0.00000 0.00000 0.00001 2.58546 R35 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R36 2.78761 0.00000 0.00000 0.00000 0.00000 2.78761 R37 2.64813 0.00001 0.00000 0.00001 0.00001 2.64814 R38 2.64693 0.00002 0.00000 0.00002 0.00002 2.64695 R39 2.61857 -0.00001 -0.00000 -0.00001 -0.00002 2.61856 R40 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R41 2.64595 0.00001 0.00000 0.00001 0.00002 2.64597 R42 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64376 0.00001 0.00000 0.00001 0.00001 2.64377 R44 2.71747 -0.00001 -0.00000 -0.00001 -0.00002 2.71745 R45 2.62080 -0.00001 -0.00000 -0.00001 -0.00002 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04737 -0.00000 -0.00000 -0.00000 -0.00001 2.04737 A1 1.55360 0.00000 -0.00000 0.00001 0.00001 1.55361 A2 1.87028 0.00000 0.00001 0.00001 0.00002 1.87030 A3 1.79474 0.00000 0.00001 0.00002 0.00003 1.79477 A4 1.79490 0.00000 0.00002 0.00001 0.00003 1.79493 A5 1.91213 -0.00000 -0.00001 -0.00001 -0.00003 1.91210 A6 2.09746 -0.00001 -0.00000 -0.00002 -0.00002 2.09743 A7 2.27358 0.00001 0.00002 0.00004 0.00005 2.27363 A8 1.94942 -0.00000 -0.00000 -0.00000 -0.00000 1.94942 A9 1.99871 -0.00000 -0.00002 -0.00002 -0.00003 1.99867 A10 2.15949 0.00000 0.00001 0.00002 0.00003 2.15952 A11 2.12498 -0.00000 0.00001 -0.00000 0.00000 2.12499 A12 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A13 2.21684 0.00000 0.00000 0.00002 0.00002 2.21686 A14 2.14205 -0.00001 -0.00000 -0.00001 -0.00001 2.14204 A15 1.92435 -0.00001 0.00000 -0.00003 -0.00003 1.92432 A16 1.88802 0.00000 0.00001 0.00002 0.00002 1.88804 A17 1.90404 0.00001 -0.00000 0.00001 0.00001 1.90405 A18 1.96292 0.00000 -0.00000 0.00001 0.00000 1.96292 A19 1.87339 -0.00000 -0.00000 -0.00001 -0.00002 1.87337 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97945 0.00000 0.00001 0.00000 0.00001 1.97946 A22 2.00612 -0.00000 -0.00000 -0.00000 -0.00000 2.00612 A23 2.00184 -0.00000 0.00000 -0.00001 -0.00001 2.00183 A24 2.11767 0.00000 -0.00002 0.00002 -0.00000 2.11767 A25 2.10820 -0.00000 0.00000 -0.00003 -0.00003 2.10817 A26 2.03217 -0.00000 0.00000 0.00003 0.00003 2.03220 A27 2.14706 0.00001 -0.00001 0.00008 0.00007 2.14713 A28 1.94714 -0.00000 0.00000 -0.00002 -0.00002 1.94712 A29 2.07702 -0.00000 0.00000 -0.00004 -0.00004 2.07698 A30 2.10650 0.00000 -0.00000 -0.00003 -0.00003 2.10647 A31 2.10023 0.00001 -0.00000 0.00000 -0.00000 2.10022 A32 2.08542 -0.00001 0.00000 -0.00001 -0.00001 2.08541 A33 2.09745 -0.00000 0.00000 0.00001 0.00001 2.09746 A34 2.10975 0.00001 0.00000 0.00003 0.00003 2.10978 A35 2.07435 -0.00000 -0.00001 -0.00002 -0.00003 2.07433 A36 2.08157 -0.00001 0.00000 -0.00001 -0.00001 2.08156 A37 2.01646 0.00000 0.00000 -0.00001 -0.00000 2.01645 A38 2.06574 -0.00001 -0.00001 -0.00002 -0.00003 2.06571 A39 2.18123 0.00001 0.00000 0.00003 0.00004 2.18127 A40 2.15504 -0.00001 -0.00001 0.00001 -0.00001 2.15504 A41 2.06094 0.00000 -0.00001 0.00003 0.00002 2.06096 A42 2.12971 -0.00001 0.00000 -0.00002 -0.00002 2.12969 A43 2.08380 0.00001 0.00001 -0.00001 -0.00000 2.08380 A44 2.18387 -0.00000 -0.00000 -0.00002 -0.00002 2.18385 A45 2.03211 0.00001 0.00000 0.00003 0.00003 2.03214 A46 2.12951 -0.00000 0.00001 0.00001 0.00001 2.12952 A47 1.93526 0.00000 0.00000 0.00003 0.00003 1.93529 A48 1.94899 -0.00000 -0.00000 -0.00002 -0.00002 1.94897 A49 1.99294 -0.00000 0.00000 -0.00000 -0.00000 1.99293 A50 2.19250 -0.00001 -0.00000 -0.00001 -0.00001 2.19249 A51 2.09768 0.00001 0.00000 0.00001 0.00001 2.09769 A52 1.93203 -0.00000 -0.00000 -0.00001 -0.00001 1.93202 A53 2.10076 0.00000 0.00000 0.00002 0.00002 2.10077 A54 2.25039 -0.00000 -0.00000 -0.00001 -0.00001 2.25038 A55 1.99673 0.00000 0.00000 0.00000 0.00001 1.99673 A56 2.07855 0.00000 -0.00000 0.00000 0.00000 2.07855 A57 2.20788 -0.00000 -0.00000 -0.00001 -0.00001 2.20788 A58 2.11637 -0.00000 -0.00000 -0.00000 -0.00001 2.11636 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A60 2.07938 0.00000 0.00000 0.00000 0.00000 2.07938 A61 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A62 2.10080 0.00000 0.00000 0.00000 0.00000 2.10081 A63 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A64 2.08710 -0.00000 0.00000 -0.00000 0.00000 2.08710 A65 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A66 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A67 2.10000 0.00001 -0.00000 0.00000 0.00000 2.10000 A68 2.09093 -0.00000 -0.00000 -0.00001 -0.00001 2.09092 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08739 -0.00000 0.00000 -0.00000 -0.00000 2.08739 A71 2.09322 0.00000 -0.00000 -0.00000 -0.00000 2.09322 A72 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A73 2.10598 -0.00000 -0.00000 -0.00000 -0.00000 2.10598 A74 2.07829 0.00000 -0.00000 -0.00000 -0.00000 2.07828 A75 2.09892 -0.00000 0.00000 0.00000 0.00001 2.09892 A76 3.14167 -0.00000 -0.00001 -0.00003 -0.00004 3.14163 A77 3.14132 0.00002 -0.00008 0.00051 0.00043 3.14174 D1 0.00870 0.00000 -0.00002 0.00008 0.00006 0.00875 D2 3.13768 0.00000 -0.00001 0.00005 0.00004 3.13772 D3 -0.00983 -0.00000 0.00002 -0.00007 -0.00005 -0.00988 D4 3.12784 -0.00000 0.00002 0.00000 0.00002 3.12786 D5 -0.89745 -0.00000 0.00005 0.00010 0.00015 -0.89730 D6 1.64597 0.00000 0.00002 0.00014 0.00016 1.64613 D7 2.86541 0.00000 0.00003 0.00016 0.00019 2.86560 D8 -0.00668 -0.00001 0.00006 -0.00015 -0.00009 -0.00676 D9 3.13460 -0.00000 0.00004 -0.00012 -0.00008 3.13452 D10 0.00538 0.00001 -0.00012 0.00035 0.00023 0.00561 D11 -3.13095 -0.00000 0.00000 -0.00003 -0.00002 -3.13098 D12 -0.00141 0.00001 -0.00010 0.00032 0.00022 -0.00119 D13 3.13366 0.00001 -0.00006 0.00018 0.00012 3.13378 D14 0.00511 -0.00000 0.00002 -0.00010 -0.00008 0.00502 D15 -3.13618 -0.00001 0.00005 -0.00014 -0.00009 -3.13627 D16 -0.00267 -0.00002 0.00015 -0.00044 -0.00029 -0.00297 D17 3.13393 -0.00000 0.00003 -0.00009 -0.00006 3.13387 D18 -3.13688 -0.00001 0.00011 -0.00028 -0.00018 -3.13706 D19 -0.00028 0.00000 -0.00001 0.00007 0.00006 -0.00022 D20 -0.82891 0.00000 -0.00008 0.00001 -0.00008 -0.82899 D21 -2.98196 0.00000 -0.00009 0.00000 -0.00008 -2.98204 D22 1.22426 -0.00000 -0.00009 -0.00001 -0.00011 1.22415 D23 2.30463 -0.00000 -0.00004 -0.00016 -0.00020 2.30443 D24 0.15159 -0.00000 -0.00004 -0.00017 -0.00021 0.15138 D25 -1.92539 -0.00000 -0.00005 -0.00019 -0.00023 -1.92562 D26 -0.00495 -0.00000 0.00001 -0.00006 -0.00005 -0.00500 D27 -3.13469 -0.00000 0.00000 -0.00003 -0.00003 -3.13472 D28 -0.00296 0.00000 0.00001 0.00000 0.00001 -0.00295 D29 -3.13770 0.00000 -0.00000 0.00002 0.00001 -3.13769 D30 1.20691 0.00000 -0.00005 0.00003 -0.00002 1.20688 D31 -1.29393 0.00000 -0.00003 -0.00001 -0.00004 -1.29397 D32 -2.59783 -0.00000 -0.00003 -0.00003 -0.00006 -2.59789 D33 -2.96748 0.00000 -0.00005 0.00004 -0.00001 -2.96749 D34 0.81487 0.00000 -0.00003 0.00000 -0.00002 0.81485 D35 -0.48903 -0.00000 -0.00002 -0.00002 -0.00004 -0.48907 D36 -0.86509 0.00000 -0.00005 0.00003 -0.00001 -0.86511 D37 2.91726 0.00000 -0.00003 -0.00000 -0.00003 2.91723 D38 1.61336 -0.00000 -0.00002 -0.00002 -0.00005 1.61331 D39 -0.04096 0.00000 0.00000 0.00006 0.00007 -0.04089 D40 -2.56029 -0.00000 0.00001 -0.00009 -0.00008 -2.56037 D41 2.45086 0.00000 -0.00001 0.00010 0.00009 2.45095 D42 -0.06847 -0.00000 -0.00001 -0.00005 -0.00006 -0.06853 D43 0.07480 -0.00000 0.00001 -0.00001 0.00000 0.07481 D44 2.66897 -0.00000 0.00000 -0.00002 -0.00002 2.66895 D45 -2.39577 0.00000 -0.00001 0.00005 0.00003 -2.39574 D46 0.19839 0.00000 -0.00002 0.00003 0.00001 0.19840 D47 -2.87090 -0.00000 0.00000 -0.00023 -0.00023 -2.87112 D48 0.28538 -0.00000 0.00001 -0.00021 -0.00019 0.28519 D49 -0.28264 0.00000 -0.00000 -0.00006 -0.00006 -0.28270 D50 2.87364 0.00000 0.00000 -0.00003 -0.00003 2.87361 D51 2.29784 -0.00000 0.00000 -0.00023 -0.00022 2.29761 D52 -0.82907 -0.00000 0.00001 -0.00020 -0.00019 -0.82926 D53 0.06441 0.00000 0.00001 0.00027 0.00028 0.06469 D54 3.06731 0.00000 0.00001 0.00026 0.00027 3.06758 D55 -2.48134 -0.00000 0.00002 0.00011 0.00013 -2.48121 D56 0.52156 -0.00000 0.00002 0.00010 0.00011 0.52168 D57 1.23214 0.00000 0.00001 0.00028 0.00029 1.23243 D58 -2.04814 0.00000 0.00001 0.00027 0.00028 -2.04787 D59 -0.20589 0.00000 0.00001 0.00009 0.00010 -0.20579 D60 -2.55851 0.00000 0.00001 0.00007 0.00008 -2.55843 D61 2.32246 -0.00000 0.00002 -0.00009 -0.00007 2.32239 D62 -0.03016 -0.00000 0.00002 -0.00011 -0.00009 -0.03025 D63 3.13410 -0.00000 0.00002 0.00001 0.00002 3.13412 D64 -0.20979 -0.00000 0.00000 0.00002 0.00002 -0.20977 D65 -0.02228 -0.00000 0.00001 -0.00002 -0.00001 -0.02229 D66 2.91702 -0.00000 -0.00001 -0.00001 -0.00001 2.91701 D67 -2.83281 0.00000 -0.00002 0.00001 -0.00001 -2.83282 D68 0.51033 -0.00000 -0.00002 -0.00002 -0.00004 0.51029 D69 0.50695 -0.00000 -0.00000 -0.00001 -0.00001 0.50693 D70 -2.43309 -0.00000 -0.00001 -0.00004 -0.00005 -2.43314 D71 -0.27120 -0.00000 0.00001 0.00005 0.00006 -0.27113 D72 2.65370 -0.00000 0.00002 0.00008 0.00009 2.65380 D73 2.74478 0.00000 -0.00002 -0.00011 -0.00013 2.74466 D74 -0.25245 -0.00000 -0.00002 -0.00010 -0.00012 -0.25256 D75 -0.11966 0.00000 -0.00006 -0.00014 -0.00020 -0.11986 D76 3.00863 0.00000 -0.00005 -0.00017 -0.00022 3.00841 D77 1.20009 -0.00000 -0.00006 -0.00017 -0.00023 1.19986 D78 -1.95481 -0.00000 -0.00005 -0.00020 -0.00025 -1.95506 D79 -2.73589 0.00000 -0.00005 -0.00014 -0.00019 -2.73608 D80 0.39240 -0.00000 -0.00004 -0.00016 -0.00021 0.39219 D81 0.00945 0.00000 -0.00003 0.00006 0.00003 0.00948 D82 -3.13959 0.00000 -0.00001 0.00004 0.00003 -3.13956 D83 -3.12779 -0.00000 -0.00002 -0.00002 -0.00004 -3.12783 D84 0.00636 -0.00000 -0.00000 -0.00004 -0.00005 0.00631 D85 -3.02329 -0.00000 -0.00008 -0.00026 -0.00034 -3.02363 D86 0.11925 -0.00000 -0.00008 -0.00026 -0.00033 0.11892 D87 0.12606 -0.00000 -0.00009 -0.00025 -0.00034 0.12573 D88 -3.01459 -0.00000 -0.00009 -0.00024 -0.00033 -3.01492 D89 -3.13374 -0.00000 -0.00000 -0.00001 -0.00001 -3.13375 D90 0.01624 -0.00000 -0.00001 -0.00003 -0.00004 0.01620 D91 0.00691 -0.00000 -0.00000 -0.00001 -0.00002 0.00690 D92 -3.12629 -0.00000 -0.00001 -0.00004 -0.00004 -3.12634 D93 3.13523 0.00000 0.00000 0.00000 0.00001 3.13524 D94 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D95 -0.00544 0.00000 0.00000 0.00001 0.00001 -0.00542 D96 3.13750 0.00000 0.00000 0.00001 0.00001 3.13751 D97 -0.00356 0.00000 0.00000 0.00001 0.00002 -0.00355 D98 -3.14105 -0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D99 3.12976 0.00000 0.00001 0.00004 0.00004 3.12980 D100 -0.00772 0.00000 0.00001 0.00001 0.00002 -0.00770 D101 -0.00133 -0.00000 0.00000 -0.00001 -0.00001 -0.00134 D102 -3.14066 -0.00000 0.00000 -0.00002 -0.00002 -3.14068 D103 3.13618 0.00000 0.00000 0.00001 0.00001 3.13619 D104 -0.00315 -0.00000 0.00001 -0.00000 0.00000 -0.00315 D105 0.00278 0.00000 -0.00000 0.00001 0.00001 0.00278 D106 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D107 -3.14108 0.00000 -0.00000 0.00002 0.00002 -3.14106 D108 -0.00079 0.00000 -0.00000 0.00001 0.00001 -0.00078 D109 0.00065 -0.00000 0.00000 -0.00001 -0.00001 0.00064 D110 3.14088 -0.00000 0.00000 -0.00001 -0.00000 3.14087 D111 -3.13963 0.00000 -0.00000 0.00000 0.00000 -3.13963 D112 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001699 0.000006 NO RMS Displacement 0.000363 0.000004 NO Predicted change in Energy=-2.139759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625003 5.308750 7.288825 2 9 0 -1.110222 7.937597 3.831427 3 9 0 3.895358 9.618281 3.882238 4 8 0 3.106740 5.625468 4.902136 5 1 0 3.251532 5.387752 3.964631 6 7 0 5.266370 7.448468 0.954944 7 7 0 4.352278 6.047355 2.460961 8 7 0 4.953569 7.082308 3.086153 9 7 0 2.050834 7.542969 8.479175 10 7 0 -0.379881 9.405302 15.454014 11 6 0 4.563253 6.312892 1.184369 12 6 0 5.490013 7.906882 2.174740 13 6 0 4.937075 7.168778 4.538373 14 6 0 3.534961 6.926683 5.062834 15 6 0 2.418951 8.008491 4.924821 16 6 0 1.062006 7.517288 4.588340 17 6 0 0.119375 8.371812 4.147351 18 6 0 0.352461 9.802442 4.252020 19 6 0 1.641526 10.185439 4.200685 20 6 0 2.664309 9.347164 4.363680 21 6 0 3.069632 7.578620 6.295483 22 6 0 2.286673 6.920413 7.362036 23 6 0 0.990657 5.529420 8.865915 24 6 0 1.316242 6.767273 9.349231 25 6 0 0.951399 7.318146 10.668117 26 6 0 0.328707 6.524378 11.640705 27 6 0 -0.017307 7.056414 12.872501 28 6 0 0.262690 8.400313 13.148282 29 6 0 0.889219 9.202598 12.188559 30 6 0 1.229468 8.659916 10.958480 31 6 0 -0.093328 8.957007 14.425478 32 1 0 4.196896 5.665503 0.400903 33 1 0 6.017988 8.810351 2.443410 34 1 0 0.829259 6.466962 4.712789 35 1 0 -0.476709 10.440793 4.551900 36 1 0 3.698532 8.370332 6.690435 37 1 0 0.418190 4.745021 9.338888 38 1 0 0.116988 5.479386 11.442267 39 1 0 -0.498445 6.438755 13.622299 40 1 0 1.104304 10.242097 12.409301 41 1 0 1.714374 9.271657 10.207188 42 1 0 5.325173 8.143046 4.824502 43 1 0 5.578885 6.385477 4.950612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132825 0.000000 3 F 5.944023 5.280446 0.000000 4 O 2.827038 4.926979 4.195791 0.000000 5 H 3.701636 5.054142 4.280033 0.977952 0.000000 6 N 7.612883 7.012440 3.893176 4.854652 4.167054 7 N 5.593910 5.940547 3.870441 2.772848 1.976800 8 N 5.646885 6.168996 2.860895 2.971691 2.557376 9 N 2.567099 5.634676 5.370384 4.193681 5.144681 10 N 9.352626 11.737636 12.338113 11.738220 12.701724 11 C 6.848795 6.467990 4.318585 4.051638 3.210350 12 C 6.916824 6.805046 2.896094 4.280598 3.815825 13 C 4.689830 6.136828 2.741488 2.421622 2.518390 14 C 3.349728 4.910808 2.961148 1.379259 1.911725 15 C 3.675251 3.695348 2.420368 2.480396 2.912633 16 C 3.533727 2.338408 3.597309 2.803282 3.117365 17 C 4.638763 1.341738 3.985224 4.127524 4.329943 18 C 5.570890 2.407070 3.566899 5.045376 5.289300 19 C 5.772259 3.572291 2.345812 4.840684 5.066127 20 C 5.093664 4.064143 1.349360 3.786383 4.022563 21 C 2.868099 4.865349 3.265853 2.399499 3.204039 22 C 1.743739 5.003874 4.687788 2.898362 3.849983 23 C 1.714148 5.963144 7.070581 4.494283 5.399464 24 C 2.543205 6.140322 6.683420 4.928109 5.885775 25 C 3.988863 7.167589 7.746333 6.384136 7.345323 26 C 4.700744 8.065515 9.082239 7.343965 8.291981 27 C 6.076920 9.149425 10.133950 8.679516 9.634309 28 C 6.763645 9.428828 10.026929 9.153541 10.116727 29 C 6.301652 8.685601 8.843339 8.414584 9.368382 30 C 4.985291 7.535966 7.622246 7.029319 7.981837 31 C 8.197210 10.691455 11.291892 10.584595 11.548030 32 H 7.361072 6.715386 5.275896 4.631537 3.697433 33 H 7.418731 7.314346 2.688593 4.966303 4.656347 34 H 2.934386 2.588659 4.474549 2.435341 2.755330 35 H 6.184320 2.680748 4.498883 6.012581 6.306972 36 H 3.745781 5.611177 3.079300 3.329041 4.065170 37 H 2.444779 6.546809 8.100271 5.261964 6.109302 38 H 4.422025 8.091584 9.410663 7.192585 8.108564 39 H 6.774867 9.923808 11.148259 9.471010 10.413332 40 H 7.129397 9.153948 8.993883 9.037729 9.974353 41 H 4.922343 7.099886 6.699391 6.586118 7.511132 42 H 5.272322 6.514807 2.260211 3.356437 3.554014 43 H 4.718025 6.957428 3.798251 2.586786 2.717386 6 7 8 9 10 6 N 0.000000 7 N 2.250948 0.000000 8 N 2.184942 1.350386 0.000000 9 N 8.183071 6.614560 6.141886 0.000000 10 N 15.682232 14.229847 13.667698 7.617417 0.000000 11 C 1.355190 1.320874 2.088332 7.812780 15.414939 12 C 1.322143 2.198682 1.341033 7.190708 14.595891 13 C 3.609381 2.432122 1.454885 4.899013 12.345982 14 C 4.488296 2.865479 2.438019 3.775424 11.377441 15 C 4.917453 3.695188 3.265395 3.603561 10.984008 16 C 5.557246 4.184774 4.194048 4.014603 11.122342 17 C 6.126629 5.115122 5.114527 4.814791 11.364769 18 C 6.368548 5.771231 5.470701 5.085128 11.232930 19 C 5.582593 5.243907 4.673460 5.045360 11.460022 20 C 4.689909 4.166331 3.464442 4.535281 11.500695 21 C 5.776154 4.323599 3.754376 2.409923 9.955631 22 C 7.085779 5.389757 5.041995 1.300460 8.874981 23 C 9.194995 7.252047 7.177867 2.308229 7.765558 24 C 9.302236 7.562014 7.249520 1.377798 6.863265 25 C 10.629285 8.974313 8.576664 2.459831 5.388259 26 C 11.807623 10.034160 9.740687 3.741460 4.831474 27 C 13.042205 11.336297 10.976469 4.880088 3.508980 28 C 13.214398 11.682464 11.179799 5.072776 2.596016 29 C 12.183207 10.796967 10.191583 4.226494 3.509259 30 C 10.855179 9.422592 8.850497 2.840628 4.832746 31 C 14.575917 13.091186 12.552528 6.477303 1.158001 32 H 2.151673 2.100903 3.128971 8.566735 16.171862 33 H 2.152949 3.226304 2.128905 7.333145 14.510772 34 H 5.896839 4.202197 4.475994 4.103133 11.201329 35 H 7.407771 6.855176 6.551012 5.496303 10.951607 36 H 6.016960 4.869503 4.028023 2.568858 9.721365 37 H 10.055048 8.029881 8.070270 3.351589 7.729807 38 H 11.848095 9.946061 9.787058 4.096101 5.635052 39 H 13.954013 12.176130 11.880613 5.845496 3.488501 40 H 12.503178 11.274514 10.569872 4.860772 3.489026 41 H 10.076940 8.795379 8.123716 2.467306 5.650924 42 H 3.931842 3.305264 2.070051 4.943483 12.129611 43 H 4.146442 2.795935 2.086337 5.122273 12.447798 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481612 2.537183 0.000000 14 C 4.059140 3.622721 1.516441 0.000000 15 C 4.632933 4.123674 2.682426 1.560396 0.000000 16 C 5.029545 5.058111 3.891030 2.586400 1.481823 17 C 5.724200 5.740305 4.981006 3.820044 2.454488 18 C 6.270424 5.856848 5.294986 4.365286 2.818032 19 C 5.712379 4.909901 4.480505 3.866250 2.422368 20 C 4.787569 3.853631 3.152991 2.665630 1.472116 21 C 5.473249 4.790253 2.596681 1.470026 1.576987 22 C 6.611767 6.175965 3.880643 2.616217 2.672345 23 C 8.507845 8.406447 6.081885 4.784271 4.870117 24 C 8.798552 8.378090 6.034566 4.829215 4.725674 25 C 10.197917 9.647957 7.313118 6.184435 5.967892 26 C 11.283221 10.869908 8.490903 7.328731 7.188519 27 C 12.575643 12.062171 9.696196 8.580579 8.367044 28 C 12.883609 12.164991 9.874061 8.846118 8.510482 29 C 11.955799 11.096069 8.890833 7.934462 7.518501 30 C 10.590368 9.791496 7.562249 6.563386 6.184195 31 C 14.282929 13.503964 11.236439 10.244306 9.872878 32 H 1.080347 3.137264 4.463895 4.874663 5.395972 33 H 3.152576 1.080369 2.872630 4.071242 4.444485 34 H 5.139669 5.498880 4.170985 2.766712 2.224497 35 H 7.333557 6.904590 6.325767 5.357567 3.800002 36 H 5.941175 4.880132 2.758459 2.181734 2.210350 37 H 9.280945 9.329832 7.024234 5.723508 5.842710 38 H 11.211087 10.984042 8.587842 7.380675 7.360197 39 H 13.429025 13.002446 10.611103 9.474749 9.307061 40 H 12.385559 11.376903 9.278304 8.418470 7.920526 41 H 9.913711 8.979882 6.851523 5.939513 5.476807 42 H 4.144943 2.665368 1.087055 2.177430 2.911064 43 H 3.901457 3.166708 1.093353 2.117339 3.552467 16 17 18 19 20 16 C 0.000000 17 C 1.346564 0.000000 18 C 2.416297 1.453268 0.000000 19 C 2.757743 2.368339 1.345738 0.000000 20 C 2.442599 2.734008 2.358895 1.332425 0.000000 21 C 2.636032 3.734654 4.062529 3.636368 2.650264 22 C 3.090220 4.139799 4.660415 4.590288 3.875805 23 C 4.717453 5.577022 6.320921 6.623180 6.135667 24 C 4.826307 5.573741 6.010215 6.188472 5.773114 25 C 6.084043 6.657542 6.906284 7.108116 6.840826 26 C 7.159571 7.720569 8.083251 8.395282 8.147285 27 C 8.366878 8.824806 9.054838 9.367119 9.210789 28 C 8.642410 9.002117 9.006526 9.227532 9.156066 29 C 7.786749 8.120585 7.977254 8.083197 8.024997 30 C 6.473973 6.907010 6.859381 6.940086 6.783986 31 C 10.008840 10.296970 10.218255 10.443426 10.440143 32 H 5.548989 6.163291 6.835573 6.434135 5.622015 33 H 5.552881 6.155433 6.029387 4.912464 3.901636 34 H 1.082979 2.110002 3.400746 3.840455 3.432906 35 H 3.303915 2.190813 1.088551 2.162286 3.331283 36 H 3.478183 4.390631 4.380981 3.704691 2.727198 37 H 5.537840 6.339949 7.173427 7.582600 7.139851 38 H 7.212657 7.847415 8.393087 8.769929 8.459016 39 H 9.230961 9.689842 9.992024 10.362621 10.207050 40 H 8.282137 8.528063 8.203645 8.226371 8.244182 41 H 5.922402 6.330511 6.131930 6.076049 5.920698 42 H 4.315314 5.254636 5.273442 4.257907 2.956764 43 H 4.670593 5.864896 6.283247 5.523124 4.196527 21 22 23 24 25 21 C 0.000000 22 C 1.477767 0.000000 23 C 3.889535 2.424082 0.000000 24 C 3.613590 2.216784 1.368167 0.000000 25 C 4.865664 3.587663 2.539491 1.475138 0.000000 26 C 6.098811 4.722022 3.021188 2.507006 1.401335 27 C 7.284165 5.974282 4.404593 3.778279 2.422025 28 C 7.450836 6.306129 5.206787 4.267269 2.792244 29 C 6.489981 5.518747 4.954038 3.764962 2.422141 30 C 5.128249 4.132549 3.773045 2.485822 1.400707 31 C 8.831822 7.726858 6.620583 5.705270 4.230258 32 H 6.298954 7.326740 9.052896 9.464916 10.894043 33 H 5.004840 6.456582 8.791310 8.600636 9.774600 34 H 2.959725 3.057479 4.260691 4.671609 6.017089 35 H 4.879411 5.284526 6.699662 6.302683 7.014166 36 H 1.085500 2.132290 4.487325 3.913349 4.947302 37 H 4.931708 3.483031 1.080141 2.212715 2.944849 38 H 6.293987 4.840700 2.720917 2.734531 2.162542 39 H 8.228772 6.868753 5.066310 4.654043 3.406253 40 H 6.952366 6.156822 5.897272 4.635013 3.406551 41 H 4.472643 3.735072 4.040683 2.677039 2.147276 42 H 2.751332 4.143234 6.477043 6.199794 7.345625 43 H 3.086846 4.115796 6.092148 6.137079 7.414402 26 27 28 29 30 26 C 0.000000 27 C 1.385680 0.000000 28 C 2.407546 1.400185 0.000000 29 C 2.790552 2.428100 1.399024 0.000000 30 C 2.416056 2.790904 2.407756 1.386855 0.000000 31 C 3.721661 2.455559 1.438015 2.455508 3.722651 32 H 11.917790 13.237632 13.618107 12.743650 11.368138 33 H 11.053679 12.176494 12.160833 11.019349 9.770310 34 H 6.946213 8.224660 8.672738 7.960806 6.631581 35 H 8.138683 8.994302 8.866118 7.856045 6.864898 36 H 6.266454 7.331561 7.315032 6.230110 4.939265 37 H 2.910753 4.244835 5.281745 5.311543 4.313659 38 H 1.084532 2.133219 3.385784 3.874996 3.404032 39 H 2.149005 1.084063 2.156786 3.408819 3.874941 40 H 3.874755 3.408979 2.155591 1.084226 2.150312 41 H 3.394494 3.874263 3.393621 2.147436 1.083421 42 H 8.604963 9.720759 9.745780 8.661967 7.393757 43 H 8.505352 9.722337 9.976136 9.072872 7.757898 31 32 33 34 35 31 C 0.000000 32 H 15.030926 0.000000 33 H 13.451381 4.168726 0.000000 34 H 10.069152 5.529528 6.128985 0.000000 35 H 9.991804 7.866178 7.020339 4.186020 0.000000 36 H 8.634424 6.864596 4.859085 3.970721 5.127648 37 H 6.623887 9.747486 9.768943 4.953266 7.493858 38 H 4.586679 11.772511 11.264837 6.838750 8.511474 39 H 2.674100 14.051670 13.155071 9.007938 9.914076 40 H 2.674088 13.217827 11.203266 8.576921 8.017345 41 H 4.600083 10.739203 8.888765 6.232027 6.176569 42 H 11.054476 5.194175 2.568051 4.799477 6.246262 43 H 11.338424 4.809170 3.515521 4.756274 7.298958 36 37 38 39 40 36 H 0.000000 37 H 5.560381 0.000000 38 H 6.615507 2.248159 0.000000 39 H 8.330446 4.696442 2.460017 0.000000 40 H 6.552782 6.333722 4.959169 4.301810 0.000000 41 H 4.137248 4.787951 4.296322 4.958314 2.482587 42 H 2.485825 7.483631 8.832615 10.687392 8.930337 43 H 3.240735 6.969995 8.531993 10.589377 9.514590 41 42 43 41 H 0.000000 42 H 6.579129 0.000000 43 H 7.134148 1.780260 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275046 0.0637578 0.0618606 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1494043283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000046 -0.000035 0.000027 Rot= 1.000000 0.000001 -0.000005 -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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3446 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3288 1787. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320823 A.U. after 6 cycles NFock= 6 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 -0.000004257 -0.000006047 0.000002956 2 9 0.000007934 0.000006633 0.000000763 3 9 0.000004968 0.000000435 -0.000000944 4 8 -0.000001073 -0.000011829 -0.000008838 5 1 -0.000001359 0.000008171 0.000012386 6 7 0.000010364 0.000014719 -0.000004131 7 7 0.000001764 -0.000010347 -0.000004039 8 7 -0.000005779 0.000011158 -0.000007376 9 7 0.000000882 0.000003179 -0.000003527 10 7 -0.000007594 0.000001917 0.000006046 11 6 -0.000005900 0.000003141 0.000015558 12 6 0.000000826 -0.000000750 -0.000012657 13 6 0.000008384 -0.000002387 -0.000002645 14 6 -0.000015602 0.000015441 0.000006576 15 6 0.000013995 -0.000010691 -0.000020743 16 6 0.000000585 0.000009774 0.000002450 17 6 -0.000017154 -0.000011429 -0.000000334 18 6 0.000003722 0.000007038 0.000005079 19 6 0.000005847 0.000011376 -0.000003670 20 6 -0.000011245 -0.000008059 0.000011338 21 6 0.000007166 -0.000001421 0.000005913 22 6 0.000001626 0.000008803 -0.000002367 23 6 0.000000448 -0.000005604 -0.000005825 24 6 -0.000003164 -0.000004666 0.000004888 25 6 0.000000270 -0.000004654 -0.000002487 26 6 -0.000002111 -0.000007635 -0.000001356 27 6 -0.000003418 -0.000006567 0.000005051 28 6 -0.000005614 0.000001183 0.000000892 29 6 0.000002758 0.000003500 -0.000002837 30 6 0.000003516 0.000004513 0.000005202 31 6 0.000015405 -0.000015369 -0.000007418 32 1 -0.000000474 0.000003567 0.000002360 33 1 -0.000000543 -0.000000409 0.000003367 34 1 0.000001936 0.000001650 -0.000001523 35 1 -0.000001557 -0.000001390 0.000001586 36 1 -0.000001419 -0.000002544 0.000000320 37 1 0.000001384 0.000001025 -0.000000239 38 1 -0.000001329 0.000001303 0.000000439 39 1 0.000000365 -0.000003063 -0.000002272 40 1 0.000000419 -0.000003840 0.000000630 41 1 -0.000000785 -0.000002443 0.000002711 42 1 -0.000000223 -0.000000701 0.000000545 43 1 -0.000003965 0.000003319 -0.000001828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020743 RMS 0.000006590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014801 RMS 0.000003310 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= -2.35D-08 DEPred=-2.14D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.46D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00241 0.00730 0.01060 0.01133 Eigenvalues --- 0.01434 0.01446 0.01569 0.01715 0.01783 Eigenvalues --- 0.01787 0.01815 0.01870 0.01993 0.02087 Eigenvalues --- 0.02092 0.02113 0.02144 0.02151 0.02181 Eigenvalues --- 0.02182 0.02204 0.02206 0.02213 0.02302 Eigenvalues --- 0.02363 0.02418 0.02427 0.02491 0.02523 Eigenvalues --- 0.02530 0.02619 0.02926 0.03386 0.03757 Eigenvalues --- 0.04678 0.05728 0.05894 0.06253 0.06921 Eigenvalues --- 0.08346 0.08971 0.09224 0.10882 0.12567 Eigenvalues --- 0.12859 0.15286 0.15815 0.15983 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16051 0.16121 Eigenvalues --- 0.16358 0.17300 0.17808 0.20387 0.21084 Eigenvalues --- 0.22003 0.22409 0.22816 0.23084 0.23573 Eigenvalues --- 0.23719 0.24067 0.24280 0.24624 0.24699 Eigenvalues --- 0.24999 0.25111 0.25970 0.26374 0.26962 Eigenvalues --- 0.29320 0.30157 0.30431 0.31225 0.33083 Eigenvalues --- 0.33381 0.34197 0.34352 0.34646 0.34951 Eigenvalues --- 0.35030 0.35179 0.35243 0.35292 0.35402 Eigenvalues --- 0.35438 0.35554 0.35565 0.35673 0.35796 Eigenvalues --- 0.35953 0.35978 0.38141 0.39925 0.41893 Eigenvalues --- 0.42500 0.43797 0.45727 0.46140 0.46506 Eigenvalues --- 0.47389 0.47944 0.48063 0.48564 0.50052 Eigenvalues --- 0.50900 0.51639 0.51913 0.51981 0.54743 Eigenvalues --- 0.55219 0.55453 0.57329 0.58505 0.61122 Eigenvalues --- 0.64236 0.69239 1.30285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.07371284D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77772 -0.56420 -0.27984 0.06632 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041739 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29519 0.00001 -0.00000 0.00001 0.00001 3.29520 R2 3.23927 -0.00000 -0.00000 -0.00001 -0.00001 3.23926 R3 2.53552 -0.00001 -0.00002 -0.00001 -0.00003 2.53549 R4 2.54992 0.00000 0.00003 0.00000 0.00003 2.54995 R5 1.84806 -0.00001 0.00002 -0.00002 -0.00000 1.84806 R6 2.60642 0.00001 -0.00000 0.00000 0.00000 2.60642 R7 2.56094 0.00001 -0.00001 0.00001 0.00001 2.56094 R8 2.49849 -0.00001 -0.00001 -0.00001 -0.00002 2.49847 R9 2.55186 -0.00000 0.00002 -0.00000 0.00002 2.55188 R10 2.49609 -0.00001 0.00000 -0.00001 -0.00001 2.49608 R11 2.53418 0.00000 0.00002 0.00000 0.00002 2.53420 R12 2.74933 0.00000 -0.00001 0.00000 -0.00001 2.74933 R13 2.45751 0.00000 -0.00000 0.00000 0.00000 2.45751 R14 2.60366 0.00001 0.00000 0.00001 0.00001 2.60367 R15 2.18830 0.00001 0.00000 0.00000 0.00000 2.18831 R16 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86566 0.00001 0.00002 0.00001 0.00003 2.86569 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06614 -0.00000 -0.00001 -0.00001 -0.00001 2.06613 R21 2.94872 -0.00001 -0.00002 -0.00003 -0.00005 2.94867 R22 2.77795 -0.00000 -0.00001 -0.00000 -0.00001 2.77794 R23 2.80024 -0.00000 0.00000 -0.00000 0.00000 2.80024 R24 2.78190 -0.00001 -0.00003 -0.00001 -0.00003 2.78186 R25 2.98007 0.00001 0.00003 0.00003 0.00006 2.98014 R26 2.54464 0.00000 0.00001 -0.00000 0.00000 2.54464 R27 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R28 2.74628 0.00001 0.00001 0.00001 0.00002 2.74630 R29 2.54308 0.00000 0.00000 0.00000 0.00001 2.54308 R30 2.05706 -0.00000 0.00000 -0.00000 0.00000 2.05707 R31 2.51792 0.00000 0.00000 0.00000 0.00001 2.51792 R32 2.79258 0.00000 -0.00001 0.00001 -0.00000 2.79257 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00001 2.05129 R34 2.58546 0.00000 0.00001 0.00000 0.00001 2.58547 R35 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R36 2.78761 0.00000 0.00000 0.00000 0.00000 2.78761 R37 2.64814 0.00000 0.00001 0.00000 0.00001 2.64815 R38 2.64695 0.00001 0.00002 0.00000 0.00002 2.64698 R39 2.61856 0.00000 -0.00002 0.00000 -0.00001 2.61854 R40 2.04947 -0.00000 -0.00000 -0.00001 -0.00001 2.04946 R41 2.64597 0.00000 0.00002 -0.00000 0.00001 2.64598 R42 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R43 2.64377 0.00000 0.00001 0.00000 0.00001 2.64378 R44 2.71745 -0.00001 -0.00002 -0.00001 -0.00002 2.71743 R45 2.62078 -0.00000 -0.00002 0.00000 -0.00002 2.62076 R46 2.04889 -0.00000 0.00001 -0.00000 0.00000 2.04889 R47 2.04737 -0.00000 -0.00001 -0.00000 -0.00001 2.04736 A1 1.55361 0.00000 0.00001 0.00000 0.00001 1.55362 A2 1.87030 -0.00001 0.00003 -0.00004 -0.00001 1.87029 A3 1.79477 -0.00001 0.00004 -0.00001 0.00002 1.79479 A4 1.79493 -0.00001 0.00004 -0.00003 0.00001 1.79493 A5 1.91210 0.00000 -0.00003 0.00002 -0.00001 1.91209 A6 2.09743 -0.00001 -0.00002 -0.00001 -0.00004 2.09739 A7 2.27363 0.00000 0.00005 -0.00001 0.00005 2.27367 A8 1.94942 -0.00000 -0.00000 0.00000 0.00000 1.94942 A9 1.99867 0.00001 -0.00004 0.00003 -0.00001 1.99866 A10 2.15952 -0.00000 0.00003 -0.00001 0.00002 2.15955 A11 2.12499 -0.00001 0.00001 -0.00002 -0.00001 2.12498 A12 1.92428 0.00000 -0.00000 -0.00001 -0.00001 1.92427 A13 2.21686 0.00000 0.00001 0.00001 0.00003 2.21688 A14 2.14204 -0.00000 -0.00001 -0.00000 -0.00002 2.14202 A15 1.92432 0.00001 -0.00002 0.00001 -0.00001 1.92432 A16 1.88804 -0.00000 0.00002 -0.00000 0.00002 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96292 -0.00000 0.00000 -0.00001 -0.00001 1.96291 A19 1.87337 -0.00000 -0.00002 0.00000 -0.00001 1.87336 A20 1.91057 0.00000 0.00000 -0.00000 0.00000 1.91057 A21 1.97946 0.00000 0.00002 -0.00000 0.00001 1.97947 A22 2.00612 0.00000 -0.00001 0.00001 0.00000 2.00612 A23 2.00183 -0.00000 -0.00000 -0.00001 -0.00001 2.00182 A24 2.11767 -0.00001 -0.00001 -0.00001 -0.00003 2.11764 A25 2.10817 -0.00000 -0.00002 0.00000 -0.00002 2.10815 A26 2.03220 0.00000 0.00002 0.00003 0.00005 2.03225 A27 2.14713 -0.00000 0.00004 0.00002 0.00006 2.14720 A28 1.94712 -0.00000 -0.00001 -0.00000 -0.00001 1.94711 A29 2.07698 0.00000 -0.00002 -0.00002 -0.00004 2.07694 A30 2.10647 -0.00000 -0.00002 -0.00002 -0.00005 2.10642 A31 2.10022 0.00000 -0.00001 0.00000 -0.00001 2.10022 A32 2.08541 -0.00000 0.00000 -0.00001 -0.00001 2.08541 A33 2.09746 0.00000 0.00001 0.00001 0.00001 2.09747 A34 2.10978 0.00000 0.00002 0.00001 0.00004 2.10981 A35 2.07433 -0.00000 -0.00003 0.00000 -0.00002 2.07431 A36 2.08156 -0.00000 0.00000 -0.00001 -0.00001 2.08156 A37 2.01645 0.00000 0.00001 0.00001 0.00002 2.01647 A38 2.06571 -0.00000 -0.00003 -0.00001 -0.00004 2.06567 A39 2.18127 0.00000 0.00003 0.00001 0.00004 2.18131 A40 2.15504 -0.00001 -0.00002 -0.00002 -0.00004 2.15499 A41 2.06096 -0.00001 0.00001 -0.00001 -0.00000 2.06096 A42 2.12969 -0.00000 -0.00001 -0.00001 -0.00002 2.12967 A43 2.08380 0.00001 0.00001 0.00001 0.00002 2.08382 A44 2.18385 0.00000 -0.00002 0.00001 -0.00001 2.18385 A45 2.03214 -0.00000 0.00003 0.00001 0.00003 2.03217 A46 2.12952 0.00000 0.00002 -0.00001 0.00001 2.12953 A47 1.93529 -0.00000 0.00002 -0.00000 0.00002 1.93531 A48 1.94897 -0.00000 -0.00002 0.00000 -0.00002 1.94895 A49 1.99293 -0.00000 -0.00000 -0.00001 -0.00001 1.99293 A50 2.19249 -0.00000 -0.00001 0.00001 -0.00000 2.19249 A51 2.09769 0.00000 0.00001 0.00000 0.00001 2.09770 A52 1.93202 0.00000 -0.00001 0.00000 -0.00000 1.93202 A53 2.10077 0.00000 0.00001 0.00000 0.00002 2.10079 A54 2.25038 -0.00000 -0.00001 -0.00001 -0.00001 2.25037 A55 1.99673 -0.00000 0.00001 -0.00000 0.00000 1.99674 A56 2.07855 0.00000 -0.00000 0.00000 0.00000 2.07855 A57 2.20788 -0.00000 -0.00001 -0.00000 -0.00001 2.20787 A58 2.11636 -0.00000 -0.00000 0.00000 -0.00000 2.11636 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A60 2.07938 0.00000 0.00000 -0.00000 0.00000 2.07938 A61 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A62 2.10081 0.00000 0.00000 0.00000 0.00001 2.10081 A63 2.07586 -0.00000 -0.00000 -0.00001 -0.00001 2.07585 A64 2.08710 -0.00000 0.00000 -0.00000 -0.00000 2.08710 A65 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A66 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A67 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 A68 2.09092 -0.00000 -0.00000 -0.00000 -0.00001 2.09091 A69 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A70 2.08739 -0.00000 0.00000 -0.00000 -0.00000 2.08739 A71 2.09322 0.00000 -0.00000 0.00000 -0.00000 2.09321 A72 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A73 2.10598 0.00000 -0.00000 0.00000 -0.00000 2.10598 A74 2.07828 0.00000 -0.00000 -0.00000 -0.00000 2.07828 A75 2.09892 -0.00000 0.00001 -0.00000 0.00001 2.09893 A76 3.14163 0.00000 -0.00004 0.00001 -0.00003 3.14160 A77 3.14174 -0.00001 0.00026 -0.00071 -0.00045 3.14129 D1 0.00875 0.00000 0.00003 0.00001 0.00003 0.00879 D2 3.13772 0.00000 0.00002 0.00001 0.00003 3.13776 D3 -0.00988 -0.00000 -0.00002 -0.00001 -0.00003 -0.00990 D4 3.12786 0.00000 0.00003 0.00001 0.00005 3.12790 D5 -0.89730 0.00000 0.00018 -0.00004 0.00014 -0.89716 D6 1.64613 -0.00000 0.00017 -0.00005 0.00012 1.64624 D7 2.86560 0.00000 0.00019 -0.00003 0.00016 2.86576 D8 -0.00676 -0.00000 -0.00001 -0.00007 -0.00009 -0.00685 D9 3.13452 0.00000 -0.00003 0.00001 -0.00002 3.13451 D10 0.00561 0.00000 0.00007 0.00003 0.00010 0.00571 D11 -3.13098 -0.00000 -0.00002 -0.00000 -0.00002 -3.13100 D12 -0.00119 -0.00000 0.00009 -0.00006 0.00003 -0.00116 D13 3.13378 -0.00000 0.00002 0.00002 0.00004 3.13382 D14 0.00502 0.00000 -0.00005 0.00008 0.00004 0.00506 D15 -3.13627 0.00000 -0.00003 0.00000 -0.00003 -3.13630 D16 -0.00297 0.00000 -0.00011 0.00002 -0.00008 -0.00305 D17 3.13387 0.00000 -0.00002 0.00005 0.00003 3.13390 D18 -3.13706 -0.00000 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0.00000 -0.00005 0.00003 -0.00002 -0.86513 D37 2.91723 0.00000 -0.00004 0.00004 -0.00001 2.91722 D38 1.61331 -0.00000 -0.00005 0.00002 -0.00004 1.61327 D39 -0.04089 0.00000 0.00005 0.00003 0.00008 -0.04081 D40 -2.56037 -0.00000 -0.00005 -0.00005 -0.00009 -2.56046 D41 2.45095 0.00000 0.00005 0.00003 0.00007 2.45102 D42 -0.06853 -0.00000 -0.00005 -0.00005 -0.00010 -0.06863 D43 0.07481 -0.00000 0.00003 -0.00005 -0.00002 0.07479 D44 2.66895 -0.00000 -0.00000 -0.00001 -0.00001 2.66894 D45 -2.39574 -0.00000 0.00002 -0.00003 -0.00001 -2.39575 D46 0.19840 -0.00000 -0.00001 0.00001 -0.00000 0.19840 D47 -2.87112 -0.00000 -0.00014 -0.00010 -0.00024 -2.87137 D48 0.28519 -0.00000 -0.00011 -0.00011 -0.00022 0.28496 D49 -0.28270 0.00000 -0.00004 -0.00002 -0.00006 -0.28276 D50 2.87361 0.00000 -0.00001 -0.00003 -0.00004 2.87357 D51 2.29761 -0.00000 -0.00014 -0.00011 -0.00024 2.29737 D52 -0.82926 -0.00000 -0.00011 -0.00012 -0.00022 -0.82949 D53 0.06469 0.00000 0.00019 0.00009 0.00029 0.06498 D54 3.06758 0.00000 0.00019 0.00010 0.00029 3.06786 D55 -2.48121 -0.00000 0.00009 0.00001 0.00010 -2.48111 D56 0.52168 -0.00000 0.00009 0.00001 0.00010 0.52177 D57 1.23243 0.00000 0.00019 0.00009 0.00028 1.23271 D58 -2.04787 0.00000 0.00019 0.00009 0.00028 -2.04759 D59 -0.20579 0.00000 0.00007 0.00004 0.00011 -0.20568 D60 -2.55843 0.00000 0.00005 0.00005 0.00011 -2.55833 D61 2.32239 -0.00000 -0.00003 -0.00004 -0.00007 2.32231 D62 -0.03025 -0.00000 -0.00005 -0.00003 -0.00008 -0.03033 D63 3.13412 -0.00000 0.00003 -0.00004 -0.00002 3.13410 D64 -0.20977 0.00000 0.00001 0.00002 0.00003 -0.20973 D65 -0.02229 -0.00000 -0.00001 -0.00003 -0.00004 -0.02233 D66 2.91701 0.00000 -0.00002 0.00003 0.00001 2.91702 D67 -2.83282 0.00000 -0.00003 0.00007 0.00004 -2.83278 D68 0.51029 0.00000 -0.00007 0.00002 -0.00005 0.51024 D69 0.50693 -0.00000 -0.00003 0.00001 -0.00002 0.50692 D70 -2.43314 -0.00000 -0.00007 -0.00004 -0.00011 -2.43325 D71 -0.27113 -0.00000 0.00007 -0.00003 0.00004 -0.27109 D72 2.65380 -0.00000 0.00011 0.00002 0.00013 2.65393 D73 2.74466 0.00000 -0.00011 0.00002 -0.00009 2.74457 D74 -0.25256 0.00000 -0.00011 0.00002 -0.00009 -0.25265 D75 -0.11986 0.00000 -0.00023 0.00006 -0.00016 -0.12002 D76 3.00841 0.00000 -0.00023 0.00007 -0.00017 3.00825 D77 1.19986 -0.00000 -0.00024 0.00004 -0.00020 1.19965 D78 -1.95506 -0.00000 -0.00025 0.00004 -0.00021 -1.95526 D79 -2.73608 -0.00000 -0.00021 0.00003 -0.00018 -2.73626 D80 0.39219 -0.00000 -0.00021 0.00003 -0.00018 0.39201 D81 0.00948 0.00000 0.00000 0.00001 0.00002 0.00950 D82 -3.13956 0.00000 0.00001 0.00000 0.00002 -3.13954 D83 -3.12783 -0.00000 -0.00005 -0.00001 -0.00006 -3.12790 D84 0.00631 -0.00000 -0.00004 -0.00002 -0.00006 0.00625 D85 -3.02363 -0.00000 -0.00037 -0.00017 -0.00054 -3.02416 D86 0.11892 -0.00000 -0.00036 -0.00016 -0.00053 0.11839 D87 0.12573 -0.00000 -0.00038 -0.00016 -0.00054 0.12519 D88 -3.01492 -0.00000 -0.00037 -0.00015 -0.00053 -3.01544 D89 -3.13375 -0.00000 -0.00001 0.00000 -0.00001 -3.13376 D90 0.01620 -0.00000 -0.00004 -0.00001 -0.00006 0.01614 D91 0.00690 -0.00000 -0.00002 -0.00001 -0.00002 0.00687 D92 -3.12634 -0.00000 -0.00005 -0.00002 -0.00007 -3.12641 D93 3.13524 -0.00000 0.00001 -0.00000 0.00001 3.13525 D94 -0.00501 0.00000 0.00001 0.00000 0.00001 -0.00500 D95 -0.00542 0.00000 0.00001 0.00000 0.00002 -0.00541 D96 3.13751 0.00000 0.00001 0.00001 0.00002 3.13753 D97 -0.00355 -0.00000 0.00001 -0.00000 0.00001 -0.00354 D98 -3.14106 -0.00000 -0.00001 0.00000 -0.00001 -3.14106 D99 3.12980 0.00000 0.00005 0.00001 0.00005 3.12986 D100 -0.00770 0.00000 0.00002 0.00001 0.00004 -0.00767 D101 -0.00134 0.00000 -0.00001 0.00002 0.00001 -0.00133 D102 -3.14068 0.00000 -0.00001 0.00003 0.00001 -3.14067 D103 3.13619 0.00000 0.00001 0.00001 0.00003 3.13622 D104 -0.00315 0.00000 0.00001 0.00002 0.00003 -0.00312 D105 0.00278 -0.00000 0.00000 -0.00002 -0.00002 0.00277 D106 -3.14013 -0.00000 -0.00000 -0.00001 -0.00001 -3.14014 D107 -3.14106 -0.00000 0.00001 -0.00003 -0.00002 -3.14108 D108 -0.00078 -0.00000 0.00000 -0.00002 -0.00001 -0.00079 D109 0.00064 0.00000 -0.00001 0.00001 0.00000 0.00064 D110 3.14087 0.00000 -0.00000 0.00001 0.00000 3.14088 D111 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D112 0.00060 -0.00000 0.00000 -0.00001 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002317 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-1.034404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.624912 5.308885 7.288739 2 9 0 -1.110375 7.937393 3.831524 3 9 0 3.895038 9.618367 3.881902 4 8 0 3.106887 5.625525 4.902206 5 1 0 3.251860 5.387719 3.964753 6 7 0 5.266447 7.448303 0.954932 7 7 0 4.352673 6.047179 2.461116 8 7 0 4.953645 7.082410 3.086180 9 7 0 2.050840 7.543052 8.479151 10 7 0 -0.379956 9.405206 15.454020 11 6 0 4.563612 6.312577 1.184493 12 6 0 5.489852 7.907021 2.174647 13 6 0 4.937089 7.169021 4.538388 14 6 0 3.534967 6.926797 5.062818 15 6 0 2.418878 8.008464 4.924651 16 6 0 1.061950 7.517160 4.588243 17 6 0 0.119205 8.371641 4.147409 18 6 0 0.352200 9.802291 4.252152 19 6 0 1.641228 10.185407 4.200728 20 6 0 2.664068 9.347160 4.363534 21 6 0 3.069546 7.578763 6.295411 22 6 0 2.286621 6.920538 7.361976 23 6 0 0.990588 5.529521 8.865838 24 6 0 1.316233 6.767345 9.349196 25 6 0 0.951437 7.318175 10.668116 26 6 0 0.328155 6.524552 11.640451 27 6 0 -0.017792 7.056541 12.872280 28 6 0 0.262857 8.400252 13.148351 29 6 0 0.889955 9.202396 12.188876 30 6 0 1.230138 8.659765 10.958766 31 6 0 -0.093080 8.956883 14.425585 32 1 0 4.197487 5.664939 0.401127 33 1 0 6.017567 8.810672 2.443209 34 1 0 0.829315 6.466805 4.712640 35 1 0 -0.477038 10.440540 4.552067 36 1 0 3.698334 8.370563 6.690353 37 1 0 0.418144 4.745116 9.338824 38 1 0 0.115881 5.479722 11.441774 39 1 0 -0.499391 6.439001 13.621879 40 1 0 1.105530 10.241746 12.409845 41 1 0 1.715480 9.271388 10.207665 42 1 0 5.325052 8.143360 4.824455 43 1 0 5.578964 6.385837 4.950729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132561 0.000000 3 F 5.944043 5.280376 0.000000 4 O 2.827021 4.927108 4.195831 0.000000 5 H 3.701629 5.054472 4.280062 0.977951 0.000000 6 N 7.612818 7.012692 3.893211 4.854605 4.166964 7 N 5.593898 5.941029 3.870587 2.772849 1.976765 8 N 5.646889 6.169188 2.860927 2.971696 2.557330 9 N 2.567099 5.634645 5.370541 4.193648 5.144677 10 N 9.352602 11.737564 12.338353 11.738179 12.701715 11 C 6.848735 6.468457 4.318709 4.051602 3.210280 12 C 6.916792 6.805084 2.896007 4.280576 3.815753 13 C 4.689888 6.136927 2.741558 2.421649 2.518350 14 C 3.349727 4.910865 2.961210 1.379260 1.911716 15 C 3.675190 3.695349 2.420364 2.480375 2.912657 16 C 3.533565 2.338422 3.597273 2.803324 3.117525 17 C 4.638489 1.341723 3.985190 4.127604 4.330206 18 C 5.570579 2.407051 3.566877 5.045418 5.289525 19 C 5.772049 3.572282 2.345814 4.840739 5.066323 20 C 5.093558 4.064099 1.349374 3.786400 4.022648 21 C 2.868102 4.865295 3.265953 2.399490 3.204041 22 C 1.743745 5.003765 4.687878 2.898338 3.849980 23 C 1.714144 5.962903 7.070652 4.494254 5.399453 24 C 2.543201 6.140207 6.683552 4.928074 5.885767 25 C 3.988860 7.167529 7.746507 6.384101 7.345317 26 C 4.700726 8.065038 9.082370 7.343947 8.291972 27 C 6.076900 9.149038 10.134105 8.679488 9.634295 28 C 6.763638 9.428853 10.027145 9.153498 10.116718 29 C 6.301661 8.686016 8.843607 8.414532 9.368381 30 C 4.985313 7.536405 7.622507 7.029276 7.981846 31 C 8.197192 10.691509 11.292117 10.584540 11.548011 32 H 7.360986 6.716032 5.276065 4.631488 3.697363 33 H 7.418698 7.314205 2.688371 4.966275 4.656268 34 H 2.934287 2.588705 4.474497 2.435369 2.755446 35 H 6.183967 2.680679 4.498904 6.012611 6.307188 36 H 3.745800 5.611080 3.079465 3.329041 4.065169 37 H 2.444785 6.546553 8.100332 5.261942 6.109298 38 H 4.421998 8.090720 9.410743 7.192589 8.108556 39 H 6.774843 9.923181 11.148387 9.470992 10.413317 40 H 7.129418 9.154664 8.994208 9.037676 9.974362 41 H 4.922373 7.100716 6.699713 6.586063 7.511145 42 H 5.272378 6.514834 2.260309 3.356456 3.553979 43 H 4.718118 6.957529 3.798322 2.586812 2.717315 6 7 8 9 10 6 N 0.000000 7 N 2.250938 0.000000 8 N 2.184935 1.350398 0.000000 9 N 8.183092 6.614591 6.141874 0.000000 10 N 15.682312 14.229887 13.667705 7.617426 0.000000 11 C 1.355193 1.320870 2.088344 7.812818 15.415013 12 C 1.322133 2.198693 1.341043 7.190693 14.595923 13 C 3.609381 2.432103 1.454882 4.898974 12.345952 14 C 4.488287 2.865523 2.438024 3.775412 11.377443 15 C 4.917428 3.695295 3.265363 3.603684 10.984169 16 C 5.557291 4.185017 4.194102 4.014691 11.122452 17 C 6.126873 5.115561 5.114698 4.814744 11.364721 18 C 6.368888 5.771694 5.470881 5.084984 11.232791 19 C 5.582933 5.244341 4.673640 5.045269 11.459952 20 C 4.690054 4.166588 3.464519 4.535324 11.500797 21 C 5.776167 4.323653 3.754379 2.409930 9.955656 22 C 7.085768 5.389782 5.041988 1.300460 8.874987 23 C 9.194952 7.252038 7.177864 2.308239 7.765531 24 C 9.302234 7.562027 7.249510 1.377804 6.863254 25 C 10.629308 8.974334 8.576655 2.459842 5.388246 26 C 11.807640 10.034183 9.740735 3.741497 4.831449 27 C 13.042233 11.336318 10.976502 4.880113 3.508956 28 C 13.214447 11.682489 11.179781 5.072781 2.596007 29 C 12.183268 10.796996 10.191516 4.226480 3.509270 30 C 10.855235 9.422626 8.850433 2.840614 4.832742 31 C 14.575967 13.091203 12.552497 6.477297 1.158003 32 H 2.151688 2.100892 3.128979 8.566790 16.171957 33 H 2.152951 3.226311 2.128904 7.333102 14.510788 34 H 5.896765 4.202320 4.475984 4.103296 11.201509 35 H 7.408136 6.855640 6.551197 5.496144 10.951435 36 H 6.017026 4.869570 4.028053 2.568815 9.721358 37 H 10.054994 8.029866 8.070271 3.351593 7.729750 38 H 11.848102 9.946086 9.787161 4.096160 5.635016 39 H 13.954036 12.176152 11.880679 5.845533 3.488464 40 H 12.503263 11.274553 10.569774 4.860753 3.489050 41 H 10.077007 8.795415 8.123600 2.467260 5.650930 42 H 3.931889 3.305278 2.070062 4.943445 12.129593 43 H 4.146432 2.795827 2.086332 5.122165 12.447668 11 12 13 14 15 11 C 0.000000 12 C 2.092982 0.000000 13 C 3.481607 2.537216 0.000000 14 C 4.059160 3.622699 1.516458 0.000000 15 C 4.633001 4.123554 2.682396 1.560368 0.000000 16 C 5.029728 5.058038 3.891065 2.586418 1.481824 17 C 5.724628 5.740341 4.981081 3.820076 2.454485 18 C 6.270934 5.856922 5.295021 4.365277 2.818018 19 C 5.712863 4.909985 4.480546 3.866262 2.422372 20 C 4.787824 3.853606 3.153012 2.665637 1.472100 21 C 5.473293 4.790233 2.596678 1.470021 1.577021 22 C 6.611777 6.175939 3.880640 2.616205 2.672382 23 C 8.507804 8.406422 6.081912 4.784266 4.870126 24 C 8.798560 8.378073 6.034552 4.829207 4.725759 25 C 10.197947 9.647952 7.313086 6.184429 5.968021 26 C 11.283222 10.869949 8.490990 7.328758 7.188539 27 C 12.575655 12.062206 9.696249 8.580595 8.367098 28 C 12.883663 12.164989 9.873998 8.846107 8.510650 29 C 11.955887 11.096028 8.890662 7.934427 7.518779 30 C 10.590455 9.791452 7.562080 6.563354 6.184484 31 C 14.282984 13.503956 11.236356 10.244284 9.873053 32 H 1.080345 3.137278 4.463877 4.874689 5.396094 33 H 3.152590 1.080367 2.872669 4.071196 4.444283 34 H 5.139706 5.498748 4.171004 2.766725 2.224493 35 H 7.334083 6.904681 6.325804 5.357559 3.800018 36 H 5.941254 4.880165 2.758473 2.181747 2.210391 37 H 9.280892 9.329807 7.024269 5.723508 5.842714 38 H 11.211056 10.984125 8.588045 7.380735 7.360111 39 H 13.429019 13.002509 10.611223 9.474783 9.307056 40 H 12.385686 11.376841 9.278056 8.418424 7.920894 41 H 9.913831 8.979797 6.851234 5.939451 5.477224 42 H 4.144982 2.665427 1.087054 2.177441 2.911028 43 H 3.901390 3.166793 1.093346 2.117340 3.552428 16 17 18 19 20 16 C 0.000000 17 C 1.346566 0.000000 18 C 2.416304 1.453278 0.000000 19 C 2.757766 2.368364 1.345740 0.000000 20 C 2.442576 2.733986 2.358874 1.332429 0.000000 21 C 2.636030 3.734579 4.062382 3.636259 2.650243 22 C 3.090206 4.139666 4.660203 4.590141 3.875772 23 C 4.717374 5.576784 6.320617 6.622980 6.135605 24 C 4.826340 5.573619 6.010001 6.188335 5.773121 25 C 6.084132 6.657478 6.906121 7.108019 6.840880 26 C 7.159425 7.720174 8.082767 8.394970 8.147216 27 C 8.366797 8.824490 9.054427 9.366855 9.210758 28 C 8.642561 9.002134 9.006445 9.227495 9.156171 29 C 7.787119 8.120923 7.977509 8.083393 8.025236 30 C 6.474365 6.907371 6.859651 6.940293 6.784228 31 C 10.009006 10.297012 10.218206 10.443410 10.440261 32 H 5.549257 6.163867 6.836249 6.434754 5.622348 33 H 5.552700 6.155301 6.029259 4.912342 3.901464 34 H 1.082977 2.110010 3.400758 3.840476 3.432876 35 H 3.303928 2.190798 1.088553 2.162310 3.331302 36 H 3.478172 4.390527 4.380785 3.704534 2.727184 37 H 5.537756 6.339703 7.173117 7.582397 7.139783 38 H 7.212288 7.846717 8.392325 8.769431 8.458831 39 H 9.230753 9.689341 9.991432 10.362235 10.206949 40 H 8.282677 8.528656 8.204181 8.226771 8.244540 41 H 5.923033 6.331219 6.132579 6.076532 5.921100 42 H 4.315317 5.254651 5.273409 4.257881 2.956758 43 H 4.670621 5.864956 6.283250 5.523133 4.196528 21 22 23 24 25 21 C 0.000000 22 C 1.477766 0.000000 23 C 3.889544 2.424094 0.000000 24 C 3.613600 2.216792 1.368170 0.000000 25 C 4.865680 3.587672 2.539492 1.475140 0.000000 26 C 6.098856 4.722049 3.021156 2.507010 1.401340 27 C 7.284200 5.974301 4.404566 3.778277 2.422023 28 C 7.450848 6.306133 5.206785 4.267267 2.792240 29 C 6.489972 5.518742 4.954061 3.764966 2.422144 30 C 5.128242 4.132550 3.773084 2.485836 1.400720 31 C 8.831826 7.726852 6.620568 5.705257 4.230243 32 H 6.299013 7.326756 9.052838 9.464928 10.894085 33 H 5.004786 6.456534 8.791281 8.600603 9.774574 34 H 2.959771 3.057547 4.260700 4.671731 6.017262 35 H 4.879270 5.284299 6.699302 6.302430 7.013969 36 H 1.085496 2.132272 4.487332 3.913331 4.947278 37 H 4.931719 3.483044 1.080139 2.212710 2.944835 38 H 6.294058 4.840746 2.720853 2.734539 2.162548 39 H 8.228822 6.868779 5.066273 4.654044 3.406254 40 H 6.952348 6.156816 5.897310 4.635022 3.406558 41 H 4.472606 3.735056 4.040734 2.677050 2.147281 42 H 2.751325 4.143232 6.477076 6.199784 7.345598 43 H 3.086814 4.115767 6.092171 6.137013 7.414295 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407546 1.400192 0.000000 29 C 2.790562 2.428114 1.399028 0.000000 30 C 2.416072 2.790912 2.407751 1.386846 0.000000 31 C 3.721645 2.455549 1.438003 2.455504 3.722636 32 H 11.917764 13.237628 13.618186 12.743799 11.368285 33 H 11.053733 12.176537 12.160806 11.019250 9.770207 34 H 6.946155 8.224665 8.672965 7.961234 6.632031 35 H 8.138089 8.993793 8.866021 7.856369 6.865232 36 H 6.266525 7.331607 7.314993 6.229983 4.939127 37 H 2.910667 4.244766 5.281727 5.311568 4.313702 38 H 1.084529 2.133207 3.385780 3.875004 3.404048 39 H 2.149001 1.084063 2.156793 3.408831 3.874950 40 H 3.874766 3.408992 2.155595 1.084227 2.150307 41 H 3.394504 3.874268 3.393616 2.147428 1.083417 42 H 8.605076 9.720835 9.745720 8.661775 7.393562 43 H 8.505446 9.722370 9.975965 9.072518 7.757547 31 32 33 34 35 31 C 0.000000 32 H 15.031011 0.000000 33 H 13.451346 4.168744 0.000000 34 H 10.069389 5.529622 6.128783 0.000000 35 H 9.991748 7.866883 7.020231 4.186038 0.000000 36 H 8.634373 6.864687 4.859091 3.970757 5.127456 37 H 6.623856 9.747407 9.768919 4.953268 7.493481 38 H 4.586659 11.772414 11.264959 6.838463 8.510543 39 H 2.674090 14.051624 13.155159 9.007818 9.913340 40 H 2.674088 13.218044 11.203121 8.577497 8.018025 41 H 4.600071 10.739415 8.888587 6.232678 6.177365 42 H 11.054396 5.194209 2.568115 4.799478 6.246238 43 H 11.338220 4.809060 3.515658 4.756302 7.298953 36 37 38 39 40 36 H 0.000000 37 H 5.560388 0.000000 38 H 6.615659 2.247979 0.000000 39 H 8.330539 4.696348 2.460007 0.000000 40 H 6.552599 6.333768 4.959178 4.301821 0.000000 41 H 4.136989 4.788017 4.296333 4.958319 2.482586 42 H 2.485842 7.483671 8.832856 10.687546 8.930047 43 H 3.240710 6.970036 8.532291 10.589526 9.514098 41 42 43 41 H 0.000000 42 H 6.578785 0.000000 43 H 7.133603 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3274997 0.0637572 0.0618607 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1451235446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000188 -0.000188 0.000120 Rot= 1.000000 0.000004 -0.000003 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3302 1199. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2504 1376. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320824 A.U. after 6 cycles NFock= 6 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 -0.000005107 -0.000005956 0.000000693 2 9 -0.000000077 0.000000303 0.000000653 3 9 -0.000002312 -0.000002498 0.000003077 4 8 0.000001301 -0.000009648 -0.000009409 5 1 -0.000002697 0.000005972 0.000010418 6 7 -0.000001881 0.000022135 -0.000018354 7 7 0.000003967 -0.000004715 0.000002240 8 7 -0.000013017 0.000006652 -0.000014997 9 7 -0.000002871 0.000001056 -0.000001935 10 7 0.000009197 -0.000003244 0.000007771 11 6 0.000004389 0.000002963 0.000021596 12 6 0.000009902 -0.000016352 0.000001865 13 6 -0.000004157 -0.000000710 -0.000001553 14 6 -0.000005032 0.000016497 0.000002108 15 6 0.000007196 -0.000010648 -0.000008633 16 6 -0.000004838 0.000009468 0.000000361 17 6 -0.000001620 -0.000003474 -0.000000062 18 6 0.000000110 0.000004522 0.000001813 19 6 0.000002247 0.000006748 -0.000003918 20 6 0.000003192 0.000001479 0.000006062 21 6 0.000003112 -0.000003326 0.000007578 22 6 0.000000602 0.000004826 -0.000000571 23 6 0.000005116 0.000000092 -0.000004412 24 6 -0.000002766 -0.000002098 0.000003053 25 6 0.000001617 0.000001266 -0.000000640 26 6 -0.000000176 -0.000003588 -0.000007669 27 6 -0.000001103 0.000001181 0.000009153 28 6 0.000009268 -0.000007454 -0.000001094 29 6 0.000000893 0.000002706 0.000005641 30 6 0.000000396 -0.000009253 -0.000001750 31 6 -0.000018012 -0.000003825 -0.000007852 32 1 -0.000000474 0.000004989 -0.000000004 33 1 -0.000000666 0.000001413 0.000001670 34 1 0.000001374 0.000000358 -0.000001967 35 1 0.000001739 0.000000266 0.000003976 36 1 0.000000461 -0.000000412 -0.000000967 37 1 0.000001182 -0.000000985 -0.000001592 38 1 -0.000001487 -0.000000326 0.000000002 39 1 0.000000811 -0.000002944 -0.000001849 40 1 0.000000711 -0.000004570 0.000000855 41 1 0.000000038 -0.000001146 0.000000806 42 1 -0.000000630 0.000001334 -0.000000243 43 1 0.000000100 0.000000943 -0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022135 RMS 0.000006037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017660 RMS 0.000003256 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= -8.37D-09 DEPred=-1.03D-08 R= 8.09D-01 Trust test= 8.09D-01 RLast= 1.62D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00191 0.00592 0.01056 0.01104 Eigenvalues --- 0.01437 0.01454 0.01540 0.01713 0.01785 Eigenvalues --- 0.01787 0.01816 0.01869 0.02024 0.02085 Eigenvalues --- 0.02095 0.02121 0.02145 0.02151 0.02180 Eigenvalues --- 0.02182 0.02205 0.02207 0.02213 0.02322 Eigenvalues --- 0.02384 0.02412 0.02478 0.02517 0.02527 Eigenvalues --- 0.02597 0.02920 0.03260 0.03564 0.04679 Eigenvalues --- 0.05540 0.05745 0.05878 0.06308 0.06945 Eigenvalues --- 0.08484 0.08878 0.09270 0.10961 0.12575 Eigenvalues --- 0.12902 0.15410 0.15818 0.15958 0.15984 Eigenvalues --- 0.15995 0.16000 0.16006 0.16028 0.16092 Eigenvalues --- 0.16353 0.17181 0.17806 0.20423 0.21073 Eigenvalues --- 0.22007 0.22365 0.22856 0.22948 0.23571 Eigenvalues --- 0.23730 0.24069 0.24256 0.24609 0.24713 Eigenvalues --- 0.24999 0.25123 0.25985 0.26549 0.27062 Eigenvalues --- 0.29386 0.30093 0.30453 0.31447 0.33202 Eigenvalues --- 0.33365 0.34308 0.34422 0.34796 0.34931 Eigenvalues --- 0.35059 0.35195 0.35248 0.35290 0.35394 Eigenvalues --- 0.35439 0.35514 0.35631 0.35654 0.35830 Eigenvalues --- 0.35969 0.35993 0.38315 0.40055 0.41897 Eigenvalues --- 0.42499 0.44049 0.45737 0.46376 0.46480 Eigenvalues --- 0.46776 0.47673 0.48158 0.48939 0.50068 Eigenvalues --- 0.50492 0.51720 0.51971 0.52935 0.54221 Eigenvalues --- 0.55304 0.55773 0.57389 0.58575 0.61068 Eigenvalues --- 0.64445 0.69530 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.88701237D-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: 1.91780 -0.91780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052528 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29520 0.00001 0.00001 -0.00000 0.00001 3.29521 R2 3.23926 -0.00000 -0.00001 -0.00000 -0.00001 3.23925 R3 2.53549 0.00000 -0.00003 0.00001 -0.00002 2.53547 R4 2.54995 -0.00000 0.00002 -0.00000 0.00002 2.54997 R5 1.84806 -0.00001 -0.00000 -0.00000 -0.00001 1.84805 R6 2.60642 0.00001 0.00000 -0.00000 -0.00000 2.60642 R7 2.56094 0.00001 0.00000 0.00001 0.00001 2.56096 R8 2.49847 -0.00000 -0.00002 0.00000 -0.00002 2.49845 R9 2.55188 -0.00001 0.00002 -0.00001 0.00001 2.55190 R10 2.49608 -0.00000 -0.00001 -0.00000 -0.00001 2.49607 R11 2.53420 -0.00000 0.00002 -0.00000 0.00001 2.53422 R12 2.74933 0.00000 -0.00001 -0.00000 -0.00001 2.74932 R13 2.45751 0.00000 0.00000 -0.00000 -0.00000 2.45751 R14 2.60367 0.00000 0.00001 0.00000 0.00001 2.60369 R15 2.18831 0.00000 0.00000 -0.00000 0.00000 2.18831 R16 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86569 0.00000 0.00003 -0.00000 0.00003 2.86572 R19 2.05423 0.00000 -0.00000 -0.00000 -0.00000 2.05423 R20 2.06613 -0.00000 -0.00001 0.00000 -0.00001 2.06612 R21 2.94867 -0.00001 -0.00005 0.00002 -0.00003 2.94864 R22 2.77794 0.00000 -0.00001 -0.00000 -0.00001 2.77792 R23 2.80024 -0.00000 0.00000 -0.00001 -0.00001 2.80023 R24 2.78186 -0.00000 -0.00003 -0.00001 -0.00004 2.78183 R25 2.98014 0.00000 0.00006 0.00000 0.00006 2.98020 R26 2.54464 -0.00000 0.00000 0.00000 0.00000 2.54465 R27 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R28 2.74630 0.00000 0.00002 -0.00001 0.00000 2.74630 R29 2.54308 0.00000 0.00000 0.00001 0.00002 2.54310 R30 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R31 2.51792 0.00000 0.00001 0.00001 0.00002 2.51794 R32 2.79257 0.00000 -0.00000 0.00000 -0.00000 2.79257 R33 2.05129 -0.00000 -0.00001 0.00000 -0.00000 2.05129 R34 2.58547 -0.00000 0.00001 -0.00000 0.00000 2.58547 R35 2.04117 -0.00000 -0.00000 0.00000 -0.00000 2.04116 R36 2.78761 0.00000 0.00000 -0.00000 0.00000 2.78761 R37 2.64815 -0.00000 0.00001 -0.00000 0.00001 2.64815 R38 2.64698 -0.00000 0.00002 -0.00001 0.00001 2.64699 R39 2.61854 0.00001 -0.00001 0.00000 -0.00001 2.61854 R40 2.04946 -0.00000 -0.00001 0.00000 -0.00000 2.04946 R41 2.64598 -0.00000 0.00001 -0.00001 0.00001 2.64599 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64378 -0.00000 0.00001 -0.00000 0.00000 2.64378 R44 2.71743 0.00000 -0.00002 0.00001 -0.00001 2.71742 R45 2.62076 0.00000 -0.00002 0.00001 -0.00001 2.62075 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04736 0.00000 -0.00001 0.00000 -0.00001 2.04736 A1 1.55362 -0.00000 0.00001 0.00001 0.00001 1.55363 A2 1.87029 -0.00000 -0.00001 0.00001 -0.00001 1.87028 A3 1.79479 -0.00002 0.00002 -0.00001 0.00001 1.79480 A4 1.79493 -0.00001 0.00001 -0.00002 -0.00001 1.79492 A5 1.91209 0.00001 -0.00001 0.00001 0.00001 1.91210 A6 2.09739 -0.00000 -0.00003 -0.00001 -0.00005 2.09735 A7 2.27367 -0.00000 0.00004 -0.00000 0.00004 2.27371 A8 1.94942 0.00000 0.00000 0.00001 0.00001 1.94943 A9 1.99866 0.00001 -0.00001 0.00002 0.00001 1.99867 A10 2.15955 -0.00001 0.00002 -0.00001 0.00001 2.15955 A11 2.12498 -0.00001 -0.00001 -0.00000 -0.00001 2.12496 A12 1.92427 0.00001 -0.00001 -0.00000 -0.00001 1.92426 A13 2.21688 -0.00000 0.00002 -0.00000 0.00002 2.21690 A14 2.14202 -0.00000 -0.00001 0.00000 -0.00001 2.14201 A15 1.92432 0.00001 -0.00001 0.00001 0.00000 1.92432 A16 1.88806 -0.00000 0.00002 -0.00000 0.00001 1.88808 A17 1.90405 -0.00000 0.00000 -0.00001 -0.00001 1.90404 A18 1.96291 -0.00000 -0.00000 0.00000 -0.00000 1.96291 A19 1.87336 -0.00000 -0.00001 0.00000 -0.00001 1.87335 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97947 0.00000 0.00001 -0.00000 0.00001 1.97948 A22 2.00612 0.00000 0.00000 -0.00002 -0.00001 2.00611 A23 2.00182 -0.00000 -0.00001 0.00000 -0.00001 2.00182 A24 2.11764 -0.00000 -0.00002 -0.00000 -0.00003 2.11761 A25 2.10815 -0.00000 -0.00002 0.00003 0.00001 2.10816 A26 2.03225 0.00000 0.00005 -0.00002 0.00003 2.03228 A27 2.14720 -0.00000 0.00006 -0.00002 0.00004 2.14723 A28 1.94711 0.00000 -0.00001 0.00002 0.00000 1.94711 A29 2.07694 0.00000 -0.00004 0.00002 -0.00002 2.07692 A30 2.10642 -0.00000 -0.00004 -0.00001 -0.00005 2.10637 A31 2.10022 0.00000 -0.00001 0.00000 -0.00001 2.10021 A32 2.08541 -0.00000 -0.00000 0.00000 -0.00000 2.08540 A33 2.09747 0.00000 0.00001 -0.00000 0.00001 2.09748 A34 2.10981 -0.00000 0.00003 -0.00001 0.00002 2.10984 A35 2.07431 0.00000 -0.00002 0.00001 -0.00001 2.07430 A36 2.08156 -0.00000 -0.00001 -0.00000 -0.00001 2.08155 A37 2.01647 0.00000 0.00002 0.00003 0.00004 2.01652 A38 2.06567 -0.00000 -0.00004 -0.00001 -0.00004 2.06563 A39 2.18131 -0.00000 0.00003 -0.00002 0.00001 2.18132 A40 2.15499 -0.00000 -0.00004 -0.00004 -0.00007 2.15492 A41 2.06096 -0.00001 -0.00000 -0.00002 -0.00002 2.06094 A42 2.12967 0.00000 -0.00002 -0.00001 -0.00002 2.12965 A43 2.08382 0.00000 0.00002 0.00003 0.00005 2.08387 A44 2.18385 0.00001 -0.00001 0.00001 0.00001 2.18385 A45 2.03217 -0.00000 0.00003 -0.00001 0.00002 2.03219 A46 2.12953 0.00000 0.00001 -0.00000 0.00001 2.12955 A47 1.93531 -0.00000 0.00002 -0.00002 -0.00000 1.93531 A48 1.94895 -0.00000 -0.00002 0.00000 -0.00001 1.94894 A49 1.99293 -0.00000 -0.00001 -0.00001 -0.00002 1.99291 A50 2.19249 0.00000 -0.00000 0.00001 0.00000 2.19249 A51 2.09770 -0.00000 0.00001 0.00000 0.00001 2.09771 A52 1.93202 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A53 2.10079 -0.00000 0.00002 -0.00001 0.00001 2.10080 A54 2.25037 -0.00000 -0.00001 0.00001 -0.00001 2.25036 A55 1.99674 -0.00000 0.00000 -0.00000 -0.00000 1.99673 A56 2.07855 -0.00000 0.00000 -0.00000 0.00000 2.07856 A57 2.20787 0.00000 -0.00001 0.00001 0.00000 2.20787 A58 2.11636 0.00000 -0.00000 0.00000 0.00000 2.11636 A59 2.08744 -0.00000 0.00000 -0.00000 0.00000 2.08744 A60 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A61 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A62 2.10081 0.00000 0.00001 0.00000 0.00001 2.10082 A63 2.07585 -0.00000 -0.00001 -0.00001 -0.00001 2.07584 A64 2.08710 -0.00000 -0.00000 0.00000 -0.00000 2.08710 A65 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A66 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A67 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A68 2.09091 -0.00000 -0.00001 0.00000 -0.00001 2.09091 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A70 2.08739 -0.00000 -0.00000 -0.00000 -0.00000 2.08739 A71 2.09321 0.00000 -0.00000 0.00000 -0.00000 2.09321 A72 2.10258 0.00000 0.00000 -0.00000 0.00000 2.10259 A73 2.10598 0.00000 -0.00000 0.00000 0.00000 2.10598 A74 2.07828 -0.00000 -0.00000 -0.00000 -0.00000 2.07828 A75 2.09893 -0.00000 0.00001 -0.00000 0.00000 2.09893 A76 3.14160 0.00000 -0.00003 0.00002 -0.00001 3.14159 A77 3.14129 0.00002 -0.00041 0.00081 0.00040 3.14169 D1 0.00879 -0.00000 0.00003 -0.00002 0.00002 0.00880 D2 3.13776 -0.00000 0.00003 -0.00001 0.00002 3.13778 D3 -0.00990 0.00000 -0.00003 0.00002 -0.00001 -0.00991 D4 3.12790 0.00000 0.00004 0.00004 0.00008 3.12799 D5 -0.89716 0.00000 0.00013 0.00005 0.00018 -0.89698 D6 1.64624 -0.00000 0.00011 0.00001 0.00012 1.64636 D7 2.86576 0.00000 0.00015 0.00001 0.00015 2.86591 D8 -0.00685 0.00000 -0.00008 0.00009 0.00001 -0.00684 D9 3.13451 0.00000 -0.00002 0.00004 0.00002 3.13453 D10 0.00571 -0.00001 0.00009 -0.00015 -0.00006 0.00565 D11 -3.13100 -0.00000 -0.00002 0.00001 -0.00001 -3.13101 D12 -0.00116 -0.00000 0.00003 -0.00010 -0.00007 -0.00124 D13 3.13382 -0.00000 0.00004 -0.00007 -0.00003 3.13379 D14 0.00506 -0.00000 0.00003 0.00000 0.00004 0.00510 D15 -3.13630 0.00000 -0.00003 0.00006 0.00003 -3.13627 D16 -0.00305 0.00001 -0.00008 0.00017 0.00009 -0.00296 D17 3.13390 0.00000 0.00002 0.00002 0.00004 3.13394 D18 -3.13716 0.00000 -0.00009 0.00013 0.00004 -3.13711 D19 -0.00020 -0.00000 0.00001 -0.00002 -0.00001 -0.00021 D20 -0.82918 -0.00000 -0.00017 -0.00013 -0.00030 -0.82948 D21 -2.98223 -0.00000 -0.00017 -0.00014 -0.00031 -2.98254 D22 1.22395 -0.00000 -0.00019 -0.00013 -0.00032 1.22363 D23 2.30425 0.00000 -0.00016 -0.00009 -0.00025 2.30400 D24 0.15121 0.00000 -0.00016 -0.00010 -0.00026 0.15094 D25 -1.92581 0.00000 -0.00017 -0.00009 -0.00027 -1.92607 D26 -0.00503 0.00000 -0.00003 0.00001 -0.00002 -0.00505 D27 -3.13475 0.00000 -0.00003 0.00000 -0.00002 -3.13478 D28 -0.00293 0.00000 0.00001 0.00001 0.00002 -0.00292 D29 -3.13768 -0.00000 0.00001 -0.00001 -0.00000 -3.13768 D30 1.20685 0.00000 -0.00002 0.00001 -0.00002 1.20683 D31 -1.29398 0.00000 -0.00001 0.00005 0.00004 -1.29395 D32 -2.59793 0.00000 -0.00004 0.00004 0.00000 -2.59793 D33 -2.96750 0.00000 -0.00001 0.00001 -0.00000 -2.96750 D34 0.81485 0.00000 0.00000 0.00005 0.00005 0.81490 D35 -0.48910 -0.00000 -0.00002 0.00004 0.00002 -0.48908 D36 -0.86513 -0.00000 -0.00002 0.00001 -0.00000 -0.86513 D37 2.91722 0.00000 -0.00001 0.00006 0.00005 2.91727 D38 1.61327 -0.00000 -0.00003 0.00005 0.00002 1.61329 D39 -0.04081 -0.00000 0.00008 -0.00003 0.00005 -0.04076 D40 -2.56046 -0.00000 -0.00009 0.00001 -0.00008 -2.56054 D41 2.45102 -0.00000 0.00007 -0.00007 0.00000 2.45103 D42 -0.06863 -0.00000 -0.00009 -0.00003 -0.00013 -0.06876 D43 0.07479 -0.00000 -0.00002 0.00002 0.00000 0.07479 D44 2.66894 -0.00000 -0.00001 0.00003 0.00002 2.66896 D45 -2.39575 -0.00000 -0.00001 -0.00002 -0.00002 -2.39577 D46 0.19840 -0.00000 -0.00000 0.00000 -0.00000 0.19840 D47 -2.87137 0.00000 -0.00022 0.00010 -0.00012 -2.87149 D48 0.28496 0.00000 -0.00020 0.00008 -0.00012 0.28484 D49 -0.28276 -0.00000 -0.00006 0.00006 0.00000 -0.28276 D50 2.87357 -0.00000 -0.00004 0.00004 0.00000 2.87357 D51 2.29737 -0.00000 -0.00022 0.00011 -0.00012 2.29725 D52 -0.82949 -0.00000 -0.00020 0.00009 -0.00012 -0.82960 D53 0.06498 0.00000 0.00026 -0.00015 0.00012 0.06509 D54 3.06786 0.00000 0.00026 -0.00012 0.00014 3.06801 D55 -2.48111 -0.00000 0.00009 -0.00010 -0.00001 -2.48113 D56 0.52177 -0.00000 0.00009 -0.00008 0.00001 0.52178 D57 1.23271 0.00000 0.00026 -0.00016 0.00010 1.23281 D58 -2.04759 0.00000 0.00026 -0.00014 0.00012 -2.04747 D59 -0.20568 0.00000 0.00010 -0.00005 0.00005 -0.20563 D60 -2.55833 0.00000 0.00010 -0.00004 0.00006 -2.55827 D61 2.32231 0.00000 -0.00007 0.00001 -0.00006 2.32225 D62 -0.03033 0.00000 -0.00007 0.00002 -0.00005 -0.03038 D63 3.13410 0.00000 -0.00001 -0.00001 -0.00002 3.13408 D64 -0.20973 0.00000 0.00003 -0.00001 0.00002 -0.20971 D65 -0.02233 0.00000 -0.00003 0.00001 -0.00003 -0.02236 D66 2.91702 0.00000 0.00001 0.00001 0.00002 2.91704 D67 -2.83278 -0.00000 0.00004 -0.00001 0.00002 -2.83276 D68 0.51024 0.00000 -0.00005 -0.00002 -0.00006 0.51017 D69 0.50692 0.00000 -0.00001 -0.00001 -0.00002 0.50689 D70 -2.43325 0.00000 -0.00010 -0.00001 -0.00011 -2.43336 D71 -0.27109 -0.00000 0.00004 -0.00002 0.00002 -0.27107 D72 2.65393 -0.00000 0.00012 -0.00001 0.00011 2.65404 D73 2.74457 0.00000 -0.00008 0.00009 0.00001 2.74457 D74 -0.25265 0.00000 -0.00008 0.00006 -0.00002 -0.25267 D75 -0.12002 0.00000 -0.00015 0.00003 -0.00012 -0.12014 D76 3.00825 0.00000 -0.00015 0.00003 -0.00012 3.00813 D77 1.19965 0.00000 -0.00019 0.00004 -0.00015 1.19951 D78 -1.95526 0.00000 -0.00019 0.00005 -0.00014 -1.95541 D79 -2.73626 0.00000 -0.00017 0.00002 -0.00015 -2.73641 D80 0.39201 0.00000 -0.00017 0.00002 -0.00015 0.39186 D81 0.00950 -0.00000 0.00001 -0.00002 -0.00000 0.00949 D82 -3.13954 -0.00000 0.00002 -0.00000 0.00001 -3.13953 D83 -3.12790 -0.00000 -0.00006 -0.00004 -0.00010 -3.12800 D84 0.00625 -0.00000 -0.00006 -0.00003 -0.00009 0.00616 D85 -3.02416 -0.00000 -0.00049 -0.00029 -0.00078 -3.02494 D86 0.11839 -0.00000 -0.00048 -0.00028 -0.00076 0.11763 D87 0.12519 -0.00000 -0.00049 -0.00030 -0.00080 0.12439 D88 -3.01544 -0.00000 -0.00048 -0.00030 -0.00078 -3.01622 D89 -3.13376 -0.00000 -0.00001 -0.00001 -0.00002 -3.13379 D90 0.01614 -0.00000 -0.00005 -0.00003 -0.00008 0.01606 D91 0.00687 -0.00000 -0.00002 -0.00002 -0.00004 0.00683 D92 -3.12641 -0.00000 -0.00006 -0.00004 -0.00010 -3.12651 D93 3.13525 0.00000 0.00001 0.00001 0.00001 3.13526 D94 -0.00500 0.00000 0.00001 0.00001 0.00001 -0.00499 D95 -0.00541 0.00000 0.00002 0.00002 0.00003 -0.00537 D96 3.13753 0.00000 0.00002 0.00002 0.00003 3.13756 D97 -0.00354 0.00000 0.00001 0.00002 0.00003 -0.00351 D98 -3.14106 -0.00000 -0.00001 -0.00001 -0.00001 -3.14107 D99 3.12986 0.00000 0.00005 0.00004 0.00009 3.12995 D100 -0.00767 0.00000 0.00003 0.00001 0.00005 -0.00762 D101 -0.00133 -0.00000 0.00001 -0.00001 -0.00001 -0.00133 D102 -3.14067 -0.00000 0.00001 -0.00004 -0.00003 -3.14070 D103 3.13622 0.00000 0.00002 0.00001 0.00004 3.13625 D104 -0.00312 -0.00000 0.00003 -0.00001 0.00001 -0.00311 D105 0.00277 0.00000 -0.00001 0.00001 -0.00000 0.00276 D106 -3.14014 0.00000 -0.00001 -0.00000 -0.00001 -3.14015 D107 -3.14108 0.00000 -0.00002 0.00004 0.00002 -3.14106 D108 -0.00079 0.00000 -0.00001 0.00002 0.00001 -0.00078 D109 0.00064 -0.00000 0.00000 -0.00001 -0.00001 0.00063 D110 3.14088 -0.00000 0.00000 -0.00001 -0.00001 3.14087 D111 -3.13963 0.00000 -0.00000 -0.00000 -0.00001 -3.13964 D112 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002925 0.000006 NO RMS Displacement 0.000525 0.000004 NO Predicted change in Energy=-9.435080D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.624920 5.308952 7.288739 2 9 0 -1.110445 7.936996 3.831438 3 9 0 3.894788 9.618451 3.881798 4 8 0 3.107072 5.625568 4.902289 5 1 0 3.252230 5.387682 3.964889 6 7 0 5.266265 7.448390 0.954915 7 7 0 4.353149 6.047004 2.461263 8 7 0 4.953697 7.082566 3.086202 9 7 0 2.050824 7.543115 8.479148 10 7 0 -0.379500 9.405063 15.454230 11 6 0 4.563906 6.312390 1.184613 12 6 0 5.489572 7.907294 2.174567 13 6 0 4.937112 7.169269 4.538399 14 6 0 3.535004 6.926895 5.062837 15 6 0 2.418805 8.008406 4.924528 16 6 0 1.061932 7.516954 4.588144 17 6 0 0.119085 8.371342 4.147338 18 6 0 0.351949 9.802015 4.252074 19 6 0 1.640934 10.185311 4.200643 20 6 0 2.663834 9.347120 4.363433 21 6 0 3.069476 7.578872 6.295375 22 6 0 2.286599 6.920624 7.361958 23 6 0 0.990604 5.529563 8.865840 24 6 0 1.316231 6.767392 9.349200 25 6 0 0.951449 7.318205 10.668133 26 6 0 0.327349 6.524814 11.640137 27 6 0 -0.018547 7.056784 12.871985 28 6 0 0.262949 8.400251 13.148404 29 6 0 0.890844 9.202166 12.189256 30 6 0 1.230976 8.659556 10.959128 31 6 0 -0.092966 8.956860 14.425645 32 1 0 4.198003 5.664529 0.401329 33 1 0 6.016942 8.811171 2.443041 34 1 0 0.829420 6.466572 4.712536 35 1 0 -0.477396 10.440163 4.551916 36 1 0 3.698138 8.370781 6.690295 37 1 0 0.418249 4.745117 9.338865 38 1 0 0.114333 5.480192 11.441171 39 1 0 -0.500791 6.439428 13.621321 40 1 0 1.107062 10.241326 12.410493 41 1 0 1.716920 9.271000 10.208275 42 1 0 5.324953 8.143667 4.824422 43 1 0 5.579072 6.386184 4.950787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132423 0.000000 3 F 5.944016 5.280359 0.000000 4 O 2.827041 4.927157 4.195833 0.000000 5 H 3.701664 5.054676 4.280092 0.977947 0.000000 6 N 7.612747 7.012528 3.893168 4.854540 4.166869 7 N 5.593968 5.941406 3.870819 2.772891 1.976769 8 N 5.646927 6.169218 2.860939 2.971707 2.557287 9 N 2.567090 5.634711 5.370554 4.193634 5.144687 10 N 9.352597 11.737921 12.338407 11.738153 12.701724 11 C 6.848713 6.468639 4.318861 4.051568 3.210219 12 C 6.916767 6.804876 2.895864 4.280543 3.815678 13 C 4.689965 6.136950 2.741543 2.421668 2.518292 14 C 3.349746 4.910890 2.961211 1.379258 1.911708 15 C 3.675160 3.695342 2.420343 2.480348 2.912679 16 C 3.533475 2.338431 3.597261 2.803325 3.117636 17 C 4.638337 1.341713 3.985188 4.127625 4.330370 18 C 5.570404 2.407038 3.566863 5.045414 5.289654 19 C 5.771956 3.572299 2.345816 4.840778 5.066468 20 C 5.093482 4.064068 1.349386 3.786394 4.022710 21 C 2.868110 4.865283 3.265942 2.399479 3.204041 22 C 1.743750 5.003748 4.687863 2.898330 3.849992 23 C 1.714139 5.962830 7.070641 4.494262 5.399482 24 C 2.543194 6.140230 6.683561 4.928072 5.885789 25 C 3.988855 7.167615 7.746530 6.384096 7.345338 26 C 4.700710 8.064570 9.082348 7.343984 8.292011 27 C 6.076885 9.148688 10.134091 8.679511 9.634326 28 C 6.763636 9.429033 10.027176 9.153486 10.116735 29 C 6.301670 8.686710 8.843689 8.414488 9.368386 30 C 4.985328 7.537129 7.622597 7.029233 7.981856 31 C 8.197182 10.691707 11.292148 10.584520 11.548021 32 H 7.360951 6.716352 5.276277 4.631446 3.697308 33 H 7.418638 7.313788 2.687984 4.966218 4.656172 34 H 2.934233 2.588737 4.474478 2.435363 2.755538 35 H 6.183790 2.680613 4.498918 6.012612 6.307319 36 H 3.745820 5.611034 3.079449 3.329041 4.065163 37 H 2.444787 6.546506 8.100326 5.261955 6.109334 38 H 4.421978 8.089747 9.410694 7.192677 8.108623 39 H 6.774822 9.922509 11.148346 9.471037 10.413357 40 H 7.129436 9.155734 8.994334 9.037610 9.974360 41 H 4.922396 7.101944 6.699862 6.585984 7.511139 42 H 5.272448 6.514835 2.260287 3.356469 3.553932 43 H 4.718238 6.957557 3.798301 2.586826 2.717204 6 7 8 9 10 6 N 0.000000 7 N 2.250944 0.000000 8 N 2.184928 1.350406 0.000000 9 N 8.183038 6.614679 6.141877 0.000000 10 N 15.682264 14.229958 13.667667 7.617421 0.000000 11 C 1.355199 1.320865 2.088336 7.812842 15.415053 12 C 1.322124 2.198711 1.341049 7.190643 14.595848 13 C 3.609378 2.432073 1.454878 4.898972 12.345871 14 C 4.488234 2.865616 2.438035 3.775407 11.377422 15 C 4.917263 3.695464 3.265319 3.603779 10.984343 16 C 5.557109 4.185269 4.194086 4.014786 11.122703 17 C 6.126733 5.115925 5.114726 4.814785 11.364990 18 C 6.368776 5.772063 5.470900 5.084974 11.233027 19 C 5.582877 5.244724 4.673693 5.045276 11.460112 20 C 4.689970 4.166869 3.464535 4.535341 11.500914 21 C 5.776108 4.323754 3.754384 2.409937 9.955654 22 C 7.085701 5.389866 5.041997 1.300460 8.874987 23 C 9.194885 7.252107 7.177893 2.308244 7.765538 24 C 9.302180 7.562110 7.249528 1.377812 6.863250 25 C 10.629261 8.974420 8.576666 2.459851 5.388240 26 C 11.807619 10.034296 9.740842 3.741545 4.831436 27 C 13.042206 11.336423 10.976586 4.880147 3.508945 28 C 13.214401 11.682572 11.179774 5.072784 2.596001 29 C 12.183204 10.797057 10.191422 4.226453 3.509274 30 C 10.855173 9.422691 8.850341 2.840580 4.832738 31 C 14.575919 13.091281 12.552481 6.477294 1.158005 32 H 2.151697 2.100878 3.128968 8.566832 16.172043 33 H 2.152954 3.226323 2.128901 7.332984 14.510625 34 H 5.896548 4.202491 4.475945 4.103429 11.201795 35 H 7.408020 6.856007 6.551225 5.496174 10.951780 36 H 6.017010 4.869670 4.028078 2.568788 9.721288 37 H 10.054927 8.029928 8.070301 3.351597 7.729760 38 H 11.848113 9.946235 9.787368 4.096246 5.634991 39 H 13.954024 12.176272 11.880817 5.845580 3.488447 40 H 12.503189 11.274599 10.569616 4.860711 3.489060 41 H 10.076926 8.795456 8.123417 2.467177 5.650929 42 H 3.931913 3.305286 2.070067 4.943440 12.129498 43 H 4.146459 2.795650 2.086317 5.122143 12.447511 11 12 13 14 15 11 C 0.000000 12 C 2.092985 0.000000 13 C 3.481580 2.537241 0.000000 14 C 4.059171 3.622654 1.516472 0.000000 15 C 4.633022 4.123363 2.682372 1.560351 0.000000 16 C 5.029792 5.057837 3.891064 2.586424 1.481817 17 C 5.724810 5.740148 4.981093 3.820087 2.454477 18 C 6.271154 5.856721 5.295003 4.365259 2.817999 19 C 5.713118 4.909823 4.480556 3.866284 2.422397 20 C 4.787980 3.853444 3.153006 2.665631 1.472081 21 C 5.473315 4.790175 2.596691 1.470014 1.577053 22 C 6.611782 6.175887 3.880662 2.616202 2.672417 23 C 8.507793 8.406393 6.081966 4.784281 4.870150 24 C 8.798574 8.378038 6.034576 4.829214 4.725834 25 C 10.197973 9.647914 7.313093 6.184434 5.968124 26 C 11.283241 10.869996 8.491168 7.328820 7.188508 27 C 12.575677 12.062234 9.696384 8.580640 8.367098 28 C 12.883698 12.164937 9.873972 8.846102 8.510781 29 C 11.955933 11.095899 8.890477 7.934374 7.519042 30 C 10.590503 9.791325 7.561889 6.563300 6.184766 31 C 14.283018 13.503897 11.236317 10.244272 9.873185 32 H 1.080344 3.137279 4.463840 4.874709 5.396169 33 H 3.152596 1.080367 2.872700 4.071099 4.443963 34 H 5.139688 5.498544 4.171000 2.766729 2.224486 35 H 7.334300 6.904486 6.325807 5.357559 3.800034 36 H 5.941301 4.880148 2.758504 2.181751 2.210417 37 H 9.280875 9.329782 7.024323 5.723525 5.842743 38 H 11.211076 10.984260 8.588391 7.380860 7.359966 39 H 13.429035 13.002586 10.611453 9.474857 9.306983 40 H 12.385745 11.376655 9.277753 8.418338 7.921255 41 H 9.913888 8.979591 6.850870 5.939343 5.477661 42 H 4.144994 2.665465 1.087052 2.177451 2.911016 43 H 3.901291 3.166888 1.093342 2.117342 3.552405 16 17 18 19 20 16 C 0.000000 17 C 1.346569 0.000000 18 C 2.416303 1.453280 0.000000 19 C 2.757812 2.368407 1.345750 0.000000 20 C 2.442558 2.733969 2.358843 1.332437 0.000000 21 C 2.636040 3.734552 4.062315 3.636229 2.650216 22 C 3.090221 4.139623 4.660115 4.590096 3.875738 23 C 4.717361 5.576694 6.320488 6.622914 6.135561 24 C 4.826404 5.573615 6.009948 6.188315 5.773119 25 C 6.084240 6.657529 6.906123 7.108032 6.840906 26 C 7.159230 7.719785 8.082335 8.394690 8.147085 27 C 8.366673 8.824198 9.054084 9.366629 9.210660 28 C 8.642722 9.002262 9.006529 9.227552 9.156229 29 C 7.787562 8.121473 7.978037 8.083758 8.025460 30 C 6.474841 6.907956 6.860210 6.940686 6.784469 31 C 10.009174 10.297155 10.218307 10.443475 10.440324 32 H 5.549400 6.164169 6.836604 6.435127 5.622581 33 H 5.552350 6.154900 6.028808 4.911911 3.901088 34 H 1.082977 2.110017 3.400763 3.840522 3.432856 35 H 3.303936 2.190775 1.088554 2.162329 3.331305 36 H 3.478167 4.390473 4.380677 3.704453 2.727143 37 H 5.537758 6.339634 7.173009 7.582348 7.139748 38 H 7.211819 7.845940 8.391528 8.768917 8.458573 39 H 9.230463 9.688802 9.990843 10.361843 10.206762 40 H 8.283320 8.529518 8.205059 8.227381 8.244897 41 H 5.923813 6.332253 6.133633 6.077284 5.921539 42 H 4.315315 5.254649 5.273373 4.257863 2.956749 43 H 4.670621 5.864967 6.283225 5.523134 4.196515 21 22 23 24 25 21 C 0.000000 22 C 1.477765 0.000000 23 C 3.889559 2.424111 0.000000 24 C 3.613616 2.216805 1.368171 0.000000 25 C 4.865696 3.587685 2.539495 1.475142 0.000000 26 C 6.098917 4.722091 3.021119 2.507015 1.401343 27 C 7.284247 5.974331 4.404542 3.778279 2.422023 28 C 7.450857 6.306141 5.206793 4.267268 2.792240 29 C 6.489942 5.518729 4.954095 3.764969 2.422148 30 C 5.128212 4.132536 3.773128 2.485844 1.400728 31 C 8.831828 7.726853 6.620568 5.705252 4.230236 32 H 6.299052 7.326773 9.052821 9.464952 10.894127 33 H 5.004658 6.456422 8.791211 8.600510 9.774473 34 H 2.959805 3.057609 4.260739 4.671844 6.017416 35 H 4.879236 5.284237 6.699176 6.302403 7.014010 36 H 1.085494 2.132260 4.487344 3.913326 4.947263 37 H 4.931734 3.483062 1.080138 2.212707 2.944832 38 H 6.294168 4.840822 2.720776 2.734554 2.162555 39 H 8.228889 6.868821 5.066232 4.654045 3.406254 40 H 6.952295 6.156791 5.897359 4.635028 3.406563 41 H 4.472527 3.735013 4.040795 2.677053 2.147283 42 H 2.751339 4.143250 6.477128 6.199807 7.345603 43 H 3.086825 4.115793 6.092248 6.137033 7.414283 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407546 1.400197 0.000000 29 C 2.790568 2.428122 1.399031 0.000000 30 C 2.416079 2.790915 2.407747 1.386841 0.000000 31 C 3.721635 2.455542 1.437997 2.455503 3.722627 32 H 11.917754 13.237633 13.618250 12.743916 11.368402 33 H 11.053755 12.176530 12.160679 11.019005 9.769965 34 H 6.946015 8.224597 8.673169 7.961694 6.632521 35 H 8.137595 8.993406 8.866170 7.857078 6.865965 36 H 6.266639 7.331687 7.314955 6.229821 4.938949 37 H 2.910573 4.244706 5.281733 5.311625 4.313770 38 H 1.084527 2.133196 3.385775 3.875009 3.404059 39 H 2.148998 1.084063 2.156797 3.408839 3.874952 40 H 3.874772 3.408999 2.155597 1.084227 2.150305 41 H 3.394507 3.874267 3.393611 2.147422 1.083414 42 H 8.605272 9.720986 9.745686 8.661554 7.393335 43 H 8.505717 9.722572 9.975899 9.072192 7.757211 31 32 33 34 35 31 C 0.000000 32 H 15.031078 0.000000 33 H 13.451209 4.168751 0.000000 34 H 10.069599 5.529659 6.128470 0.000000 35 H 9.991922 7.867236 7.019786 4.186047 0.000000 36 H 8.634327 6.864747 4.859008 3.970779 5.127387 37 H 6.623855 9.747379 9.768857 4.953321 7.493371 38 H 4.586641 11.772360 11.265105 6.838042 8.509600 39 H 2.674084 14.051594 13.155225 9.007588 9.912645 40 H 2.674090 13.218208 11.202785 8.578135 8.019182 41 H 4.600063 10.739581 8.888223 6.233427 6.178703 42 H 11.054348 5.194217 2.568149 4.799477 6.246231 43 H 11.338136 4.808919 3.515833 4.756303 7.298948 36 37 38 39 40 36 H 0.000000 37 H 5.560399 0.000000 38 H 6.615890 2.247752 0.000000 39 H 8.330681 4.696248 2.459992 0.000000 40 H 6.552350 6.333851 4.959183 4.301828 0.000000 41 H 4.136642 4.788114 4.296341 4.958318 2.482584 42 H 2.485877 7.483721 8.833235 10.687804 8.929684 43 H 3.240744 6.970109 8.532836 10.589888 9.513580 41 42 43 41 H 0.000000 42 H 6.578347 0.000000 43 H 7.132991 1.780250 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3274961 0.0637561 0.0618611 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1422317622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000345 -0.000298 0.000204 Rot= 1.000000 0.000006 -0.000005 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3050 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3254 343. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320825 A.U. after 6 cycles NFock= 6 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 -0.000004083 -0.000007803 -0.000003674 2 9 -0.000005221 -0.000003452 0.000001086 3 9 -0.000008571 -0.000002194 0.000005717 4 8 0.000003940 -0.000009286 -0.000008268 5 1 -0.000003614 0.000002888 0.000007654 6 7 0.000001279 0.000013753 -0.000025531 7 7 0.000000605 0.000008487 0.000004104 8 7 -0.000006732 -0.000003755 -0.000011506 9 7 -0.000005077 0.000000853 0.000001216 10 7 -0.000003307 -0.000000210 -0.000000612 11 6 0.000005989 0.000003476 0.000016071 12 6 -0.000001881 -0.000015361 0.000012721 13 6 -0.000006674 -0.000001005 0.000002256 14 6 0.000002301 0.000016628 -0.000004048 15 6 0.000000957 -0.000008579 0.000002463 16 6 -0.000009107 0.000007687 -0.000000741 17 6 0.000010391 0.000002351 -0.000001203 18 6 -0.000002915 0.000004404 -0.000000592 19 6 -0.000000780 -0.000000899 -0.000002255 20 6 0.000012932 0.000010604 -0.000000439 21 6 0.000000228 -0.000003517 0.000007786 22 6 -0.000002429 -0.000000373 0.000002592 23 6 0.000008186 0.000003848 -0.000004072 24 6 -0.000000911 0.000001538 -0.000000342 25 6 0.000001775 0.000005572 -0.000000045 26 6 0.000002682 -0.000001860 -0.000009450 27 6 -0.000001681 0.000005973 0.000009512 28 6 -0.000001546 -0.000006790 -0.000009407 29 6 -0.000002698 0.000002078 0.000009860 30 6 0.000000834 -0.000017150 -0.000005128 31 6 0.000006031 -0.000008830 0.000009538 32 1 0.000000137 0.000005367 -0.000002223 33 1 -0.000000855 0.000002150 0.000000316 34 1 0.000000976 0.000000208 -0.000001934 35 1 0.000004062 0.000001806 0.000005536 36 1 0.000001693 0.000000725 -0.000001751 37 1 0.000001203 -0.000002004 -0.000003345 38 1 -0.000001157 -0.000001272 -0.000000191 39 1 0.000000381 -0.000002688 -0.000001622 40 1 0.000000253 -0.000004606 0.000000775 41 1 0.000000778 -0.000000637 -0.000000084 42 1 -0.000000886 0.000002073 0.000000126 43 1 0.000002510 -0.000000197 -0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025531 RMS 0.000006070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018034 RMS 0.000003235 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= -8.40D-09 DEPred=-9.44D-09 R= 8.90D-01 Trust test= 8.90D-01 RLast= 1.89D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00196 0.00522 0.01013 0.01118 Eigenvalues --- 0.01402 0.01447 0.01549 0.01728 0.01787 Eigenvalues --- 0.01797 0.01817 0.01879 0.02025 0.02084 Eigenvalues --- 0.02095 0.02123 0.02145 0.02150 0.02179 Eigenvalues --- 0.02182 0.02204 0.02207 0.02213 0.02339 Eigenvalues --- 0.02381 0.02420 0.02496 0.02518 0.02537 Eigenvalues --- 0.02610 0.02919 0.03332 0.03755 0.04687 Eigenvalues --- 0.05733 0.05841 0.06246 0.06627 0.06947 Eigenvalues --- 0.08506 0.08820 0.09265 0.11103 0.12546 Eigenvalues --- 0.12892 0.15734 0.15804 0.15910 0.15983 Eigenvalues --- 0.15996 0.16000 0.16006 0.16051 0.16225 Eigenvalues --- 0.16568 0.17447 0.17800 0.20430 0.21050 Eigenvalues --- 0.21996 0.22328 0.22863 0.23078 0.23698 Eigenvalues --- 0.23842 0.24074 0.24296 0.24606 0.24707 Eigenvalues --- 0.25002 0.25137 0.26016 0.26755 0.27215 Eigenvalues --- 0.29947 0.30044 0.30556 0.31900 0.33179 Eigenvalues --- 0.33330 0.34136 0.34368 0.34672 0.34896 Eigenvalues --- 0.35012 0.35112 0.35228 0.35304 0.35376 Eigenvalues --- 0.35437 0.35447 0.35626 0.35701 0.35832 Eigenvalues --- 0.35975 0.36013 0.36825 0.40323 0.41902 Eigenvalues --- 0.42485 0.43240 0.44850 0.45744 0.46464 Eigenvalues --- 0.46832 0.47671 0.48075 0.48731 0.50129 Eigenvalues --- 0.50568 0.51664 0.51984 0.53532 0.54298 Eigenvalues --- 0.55453 0.56760 0.58118 0.60961 0.62117 Eigenvalues --- 0.64902 0.66207 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.16390827D-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: 1.23135 -0.23135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020516 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 3.29521 0.00000 0.00000 0.00002 0.00002 3.29523 R2 3.23925 -0.00000 -0.00000 -0.00001 -0.00001 3.23924 R3 2.53547 0.00001 -0.00000 0.00000 -0.00000 2.53547 R4 2.54997 -0.00001 0.00001 -0.00001 -0.00000 2.54997 R5 1.84805 -0.00001 -0.00000 -0.00002 -0.00002 1.84803 R6 2.60642 0.00001 -0.00000 0.00002 0.00002 2.60644 R7 2.56096 0.00000 0.00000 0.00001 0.00002 2.56097 R8 2.49845 0.00001 -0.00000 0.00001 0.00001 2.49846 R9 2.55190 -0.00001 0.00000 -0.00001 -0.00001 2.55189 R10 2.49607 0.00000 -0.00000 -0.00000 -0.00001 2.49607 R11 2.53422 -0.00001 0.00000 -0.00001 -0.00001 2.53421 R12 2.74932 0.00000 -0.00000 0.00001 0.00001 2.74933 R13 2.45751 -0.00000 -0.00000 -0.00000 -0.00000 2.45751 R14 2.60369 -0.00001 0.00000 -0.00000 0.00000 2.60369 R15 2.18831 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86572 -0.00000 0.00001 -0.00000 0.00000 2.86572 R19 2.05423 0.00000 -0.00000 0.00000 0.00000 2.05423 R20 2.06612 0.00000 -0.00000 -0.00000 -0.00000 2.06611 R21 2.94864 -0.00000 -0.00001 -0.00004 -0.00005 2.94859 R22 2.77792 0.00000 -0.00000 0.00000 -0.00000 2.77792 R23 2.80023 0.00000 -0.00000 0.00000 -0.00000 2.80023 R24 2.78183 0.00000 -0.00001 0.00001 -0.00000 2.78183 R25 2.98020 -0.00000 0.00001 0.00001 0.00002 2.98022 R26 2.54465 -0.00001 0.00000 -0.00001 -0.00001 2.54464 R27 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R28 2.74630 0.00000 0.00000 0.00001 0.00001 2.74632 R29 2.54310 0.00000 0.00000 0.00000 0.00000 2.54310 R30 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R31 2.51794 -0.00000 0.00000 -0.00000 0.00000 2.51794 R32 2.79257 -0.00000 -0.00000 -0.00000 -0.00000 2.79257 R33 2.05129 0.00000 -0.00000 -0.00000 -0.00000 2.05128 R34 2.58547 0.00000 0.00000 0.00000 0.00000 2.58547 R35 2.04116 -0.00000 -0.00000 -0.00000 -0.00000 2.04116 R36 2.78761 0.00000 0.00000 0.00000 0.00000 2.78761 R37 2.64815 -0.00000 0.00000 0.00000 0.00000 2.64816 R38 2.64699 -0.00001 0.00000 -0.00000 -0.00000 2.64699 R39 2.61854 0.00001 -0.00000 0.00001 0.00001 2.61855 R40 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R41 2.64599 -0.00001 0.00000 -0.00001 -0.00000 2.64598 R42 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R43 2.64378 -0.00000 0.00000 0.00000 0.00000 2.64379 R44 2.71742 0.00001 -0.00000 0.00000 -0.00000 2.71742 R45 2.62075 0.00001 -0.00000 0.00001 0.00000 2.62075 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04735 A1 1.55363 -0.00001 0.00000 -0.00001 -0.00001 1.55362 A2 1.87028 0.00000 -0.00000 0.00001 0.00000 1.87029 A3 1.79480 -0.00002 0.00000 -0.00003 -0.00003 1.79476 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00001 1.79491 A5 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A6 2.09735 0.00001 -0.00001 0.00001 0.00000 2.09735 A7 2.27371 -0.00001 0.00001 -0.00001 -0.00000 2.27371 A8 1.94943 -0.00000 0.00000 -0.00001 -0.00000 1.94942 A9 1.99867 0.00001 0.00000 0.00002 0.00002 1.99869 A10 2.15955 -0.00001 0.00000 -0.00002 -0.00001 2.15954 A11 2.12496 -0.00000 -0.00000 -0.00000 -0.00001 2.12496 A12 1.92426 0.00001 -0.00000 0.00002 0.00002 1.92429 A13 2.21690 -0.00001 0.00000 -0.00000 0.00000 2.21691 A14 2.14201 -0.00000 -0.00000 -0.00002 -0.00002 2.14198 A15 1.92432 0.00001 0.00000 0.00001 0.00001 1.92433 A16 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A17 1.90404 -0.00000 -0.00000 0.00000 0.00000 1.90404 A18 1.96291 -0.00000 -0.00000 -0.00001 -0.00001 1.96291 A19 1.87335 -0.00000 -0.00000 -0.00000 -0.00000 1.87335 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97948 A22 2.00611 0.00000 -0.00000 0.00002 0.00002 2.00613 A23 2.00182 -0.00000 -0.00000 -0.00002 -0.00002 2.00180 A24 2.11761 -0.00000 -0.00001 -0.00001 -0.00001 2.11760 A25 2.10816 0.00000 0.00000 0.00001 0.00001 2.10817 A26 2.03228 0.00000 0.00001 0.00003 0.00004 2.03232 A27 2.14723 -0.00000 0.00001 0.00001 0.00001 2.14725 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.07692 0.00000 -0.00000 -0.00001 -0.00001 2.07691 A30 2.10637 -0.00000 -0.00001 -0.00002 -0.00003 2.10634 A31 2.10021 0.00000 -0.00000 0.00001 0.00001 2.10022 A32 2.08540 -0.00000 -0.00000 -0.00001 -0.00001 2.08539 A33 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A34 2.10984 -0.00001 0.00001 -0.00001 0.00000 2.10984 A35 2.07430 0.00000 -0.00000 0.00001 0.00001 2.07431 A36 2.08155 0.00000 -0.00000 -0.00002 -0.00002 2.08154 A37 2.01652 -0.00000 0.00001 -0.00001 0.00000 2.01652 A38 2.06563 0.00000 -0.00001 0.00000 -0.00001 2.06562 A39 2.18132 -0.00000 0.00000 -0.00001 -0.00000 2.18132 A40 2.15492 0.00000 -0.00002 0.00000 -0.00001 2.15491 A41 2.06094 -0.00000 -0.00000 -0.00001 -0.00001 2.06092 A42 2.12965 0.00000 -0.00001 0.00001 0.00001 2.12966 A43 2.08387 -0.00000 0.00001 -0.00001 0.00001 2.08388 A44 2.18385 0.00000 0.00000 0.00000 0.00000 2.18386 A45 2.03219 -0.00000 0.00000 0.00000 0.00000 2.03220 A46 2.12955 0.00000 0.00000 -0.00002 -0.00002 2.12952 A47 1.93531 -0.00000 -0.00000 -0.00000 -0.00000 1.93531 A48 1.94894 0.00000 -0.00000 0.00002 0.00001 1.94895 A49 1.99291 0.00001 -0.00000 0.00001 0.00001 1.99292 A50 2.19249 -0.00000 0.00000 -0.00001 -0.00001 2.19249 A51 2.09771 -0.00000 0.00000 -0.00000 0.00000 2.09772 A52 1.93201 0.00001 -0.00000 0.00001 0.00001 1.93203 A53 2.10080 -0.00001 0.00000 -0.00001 -0.00001 2.10079 A54 2.25036 -0.00000 -0.00000 -0.00001 -0.00001 2.25036 A55 1.99673 -0.00000 -0.00000 -0.00000 -0.00000 1.99673 A56 2.07856 -0.00000 0.00000 -0.00000 -0.00000 2.07855 A57 2.20787 0.00000 0.00000 0.00001 0.00001 2.20788 A58 2.11636 0.00000 0.00000 0.00000 0.00000 2.11636 A59 2.08744 -0.00000 0.00000 0.00000 0.00000 2.08744 A60 2.07938 -0.00000 -0.00000 -0.00000 -0.00000 2.07938 A61 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A62 2.10082 0.00000 0.00000 0.00001 0.00001 2.10083 A63 2.07584 -0.00000 -0.00000 -0.00001 -0.00001 2.07583 A64 2.08710 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A65 2.10239 -0.00000 -0.00000 -0.00000 -0.00000 2.10239 A66 2.09368 0.00000 0.00000 0.00001 0.00001 2.09369 A67 2.10001 -0.00000 0.00000 0.00001 0.00001 2.10002 A68 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08739 -0.00000 -0.00000 -0.00001 -0.00001 2.08738 A71 2.09321 0.00000 -0.00000 0.00001 0.00001 2.09322 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 2.10598 0.00000 0.00000 0.00001 0.00001 2.10599 A74 2.07828 -0.00000 -0.00000 0.00000 0.00000 2.07828 A75 2.09893 -0.00000 0.00000 -0.00001 -0.00001 2.09892 A76 3.14159 0.00001 -0.00000 0.00003 0.00003 3.14162 A77 3.14169 -0.00001 0.00009 -0.00018 -0.00009 3.14160 D1 0.00880 -0.00000 0.00000 -0.00002 -0.00002 0.00878 D2 3.13778 -0.00000 0.00000 -0.00003 -0.00002 3.13775 D3 -0.00991 0.00000 -0.00000 0.00003 0.00003 -0.00988 D4 3.12799 0.00000 0.00002 0.00002 0.00004 3.12802 D5 -0.89698 -0.00000 0.00004 -0.00010 -0.00006 -0.89705 D6 1.64636 -0.00000 0.00003 -0.00010 -0.00007 1.64629 D7 2.86591 -0.00000 0.00004 -0.00008 -0.00005 2.86586 D8 -0.00684 0.00000 0.00000 0.00003 0.00004 -0.00680 D9 3.13453 -0.00000 0.00001 -0.00002 -0.00001 3.13451 D10 0.00565 -0.00000 -0.00001 -0.00001 -0.00003 0.00562 D11 -3.13101 -0.00000 -0.00000 -0.00002 -0.00002 -3.13102 D12 -0.00124 0.00000 -0.00002 0.00003 0.00001 -0.00122 D13 3.13379 0.00000 -0.00001 0.00009 0.00008 3.13387 D14 0.00510 -0.00000 0.00001 -0.00004 -0.00003 0.00507 D15 -3.13627 0.00000 0.00001 0.00001 0.00002 -3.13625 D16 -0.00296 0.00000 0.00002 -0.00001 0.00001 -0.00295 D17 3.13394 -0.00000 0.00001 -0.00001 -0.00000 3.13394 D18 -3.13711 0.00000 0.00001 -0.00007 -0.00006 -3.13718 D19 -0.00021 -0.00000 -0.00000 -0.00007 -0.00007 -0.00028 D20 -0.82948 -0.00000 -0.00007 0.00008 0.00001 -0.82947 D21 -2.98254 0.00000 -0.00007 0.00009 0.00002 -2.98252 D22 1.22363 0.00000 -0.00007 0.00009 0.00002 1.22365 D23 2.30400 0.00000 -0.00006 0.00015 0.00009 2.30409 D24 0.15094 0.00000 -0.00006 0.00016 0.00009 0.15104 D25 -1.92607 0.00000 -0.00006 0.00016 0.00010 -1.92598 D26 -0.00505 0.00000 -0.00000 0.00001 0.00000 -0.00505 D27 -3.13478 0.00000 -0.00001 0.00001 0.00001 -3.13477 D28 -0.00292 0.00000 0.00000 0.00002 0.00002 -0.00290 D29 -3.13768 0.00000 -0.00000 0.00001 0.00000 -3.13767 D30 1.20683 0.00000 -0.00000 0.00005 0.00005 1.20688 D31 -1.29395 0.00000 0.00001 0.00003 0.00004 -1.29391 D32 -2.59793 0.00000 0.00000 0.00002 0.00002 -2.59791 D33 -2.96750 0.00000 -0.00000 0.00005 0.00005 -2.96745 D34 0.81490 -0.00000 0.00001 0.00003 0.00004 0.81495 D35 -0.48908 -0.00000 0.00000 0.00001 0.00002 -0.48906 D36 -0.86513 0.00000 -0.00000 0.00004 0.00004 -0.86509 D37 2.91727 -0.00000 0.00001 0.00002 0.00004 2.91731 D38 1.61329 -0.00000 0.00000 0.00001 0.00001 1.61330 D39 -0.04076 -0.00000 0.00001 -0.00000 0.00001 -0.04075 D40 -2.56054 -0.00000 -0.00002 -0.00005 -0.00007 -2.56061 D41 2.45103 -0.00000 0.00000 0.00001 0.00001 2.45104 D42 -0.06876 -0.00000 -0.00003 -0.00004 -0.00007 -0.06883 D43 0.07479 -0.00000 0.00000 -0.00008 -0.00008 0.07471 D44 2.66896 -0.00000 0.00001 -0.00003 -0.00002 2.66894 D45 -2.39577 -0.00000 -0.00001 -0.00005 -0.00005 -2.39583 D46 0.19840 0.00000 -0.00000 0.00000 0.00000 0.19840 D47 -2.87149 0.00000 -0.00003 -0.00007 -0.00010 -2.87158 D48 0.28484 0.00000 -0.00003 -0.00007 -0.00010 0.28475 D49 -0.28276 -0.00000 0.00000 -0.00002 -0.00002 -0.28278 D50 2.87357 -0.00000 0.00000 -0.00002 -0.00002 2.87355 D51 2.29725 -0.00000 -0.00003 -0.00008 -0.00011 2.29714 D52 -0.82960 -0.00000 -0.00003 -0.00008 -0.00011 -0.82971 D53 0.06509 0.00000 0.00003 0.00005 0.00008 0.06518 D54 3.06801 0.00000 0.00003 0.00006 0.00009 3.06810 D55 -2.48113 -0.00000 -0.00000 -0.00000 -0.00001 -2.48113 D56 0.52178 -0.00000 0.00000 0.00000 0.00001 0.52179 D57 1.23281 0.00000 0.00002 0.00005 0.00008 1.23288 D58 -2.04747 -0.00000 0.00003 0.00006 0.00009 -2.04738 D59 -0.20563 0.00000 0.00001 0.00004 0.00005 -0.20558 D60 -2.55827 0.00000 0.00001 0.00004 0.00005 -2.55821 D61 2.32225 0.00000 -0.00001 -0.00002 -0.00004 2.32222 D62 -0.03038 0.00000 -0.00001 -0.00002 -0.00003 -0.03041 D63 3.13408 0.00000 -0.00001 0.00004 0.00003 3.13411 D64 -0.20971 0.00000 0.00000 -0.00000 0.00000 -0.20971 D65 -0.02236 0.00000 -0.00001 0.00004 0.00003 -0.02232 D66 2.91704 0.00000 0.00000 -0.00000 0.00000 2.91704 D67 -2.83276 -0.00000 0.00001 0.00000 0.00001 -2.83275 D68 0.51017 0.00000 -0.00001 0.00006 0.00005 0.51022 D69 0.50689 0.00000 -0.00001 0.00004 0.00004 0.50693 D70 -2.43336 0.00000 -0.00003 0.00011 0.00008 -2.43328 D71 -0.27107 -0.00000 0.00001 -0.00007 -0.00006 -0.27113 D72 2.65404 -0.00000 0.00003 -0.00013 -0.00011 2.65394 D73 2.74457 0.00000 0.00000 0.00005 0.00005 2.74462 D74 -0.25267 0.00000 -0.00000 0.00004 0.00004 -0.25264 D75 -0.12014 0.00000 -0.00003 0.00016 0.00014 -0.12001 D76 3.00813 0.00000 -0.00003 0.00016 0.00013 3.00827 D77 1.19951 0.00000 -0.00003 0.00013 0.00010 1.19960 D78 -1.95541 0.00000 -0.00003 0.00013 0.00009 -1.95531 D79 -2.73641 0.00000 -0.00004 0.00012 0.00009 -2.73633 D80 0.39186 0.00000 -0.00003 0.00012 0.00008 0.39194 D81 0.00949 -0.00000 -0.00000 -0.00003 -0.00003 0.00946 D82 -3.13953 -0.00000 0.00000 -0.00002 -0.00002 -3.13955 D83 -3.12800 -0.00000 -0.00002 -0.00002 -0.00004 -3.12804 D84 0.00616 -0.00000 -0.00002 -0.00001 -0.00003 0.00614 D85 -3.02494 -0.00000 -0.00018 -0.00012 -0.00030 -3.02524 D86 0.11763 -0.00000 -0.00018 -0.00012 -0.00030 0.11733 D87 0.12439 -0.00000 -0.00018 -0.00013 -0.00031 0.12408 D88 -3.01622 -0.00000 -0.00018 -0.00013 -0.00031 -3.01653 D89 -3.13379 -0.00000 -0.00001 -0.00001 -0.00001 -3.13380 D90 0.01606 -0.00000 -0.00002 -0.00002 -0.00003 0.01602 D91 0.00683 -0.00000 -0.00001 -0.00000 -0.00001 0.00682 D92 -3.12651 -0.00000 -0.00002 -0.00001 -0.00003 -3.12655 D93 3.13526 0.00000 0.00000 0.00001 0.00001 3.13527 D94 -0.00499 0.00000 0.00000 0.00001 0.00001 -0.00498 D95 -0.00537 0.00000 0.00001 0.00000 0.00001 -0.00536 D96 3.13756 0.00000 0.00001 0.00000 0.00001 3.13757 D97 -0.00351 -0.00000 0.00001 -0.00000 0.00001 -0.00350 D98 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D99 3.12995 0.00000 0.00002 0.00001 0.00003 3.12997 D100 -0.00762 0.00000 0.00001 0.00001 0.00002 -0.00760 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.14070 0.00000 -0.00001 0.00001 0.00000 -3.14070 D103 3.13625 0.00000 0.00001 0.00000 0.00001 3.13627 D104 -0.00311 0.00000 0.00000 0.00001 0.00001 -0.00310 D105 0.00276 -0.00000 -0.00000 -0.00000 -0.00001 0.00276 D106 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D107 -3.14106 -0.00000 0.00000 -0.00001 -0.00000 -3.14106 D108 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D109 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D110 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D111 -3.13964 -0.00000 -0.00000 -0.00000 -0.00001 -3.13964 D112 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001009 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-5.500109D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625200 5.308835 7.288817 2 9 0 -1.110514 7.936953 3.831824 3 9 0 3.894729 9.618436 3.881766 4 8 0 3.107175 5.625520 4.902324 5 1 0 3.252231 5.387635 3.964921 6 7 0 5.266205 7.448448 0.954784 7 7 0 4.353071 6.047072 2.461160 8 7 0 4.953641 7.082623 3.086087 9 7 0 2.050879 7.543106 8.479129 10 7 0 -0.379806 9.405239 15.454028 11 6 0 4.563847 6.312444 1.184514 12 6 0 5.489524 7.907331 2.174446 13 6 0 4.937136 7.169295 4.538290 14 6 0 3.535065 6.926880 5.062816 15 6 0 2.418850 8.008343 4.924545 16 6 0 1.061951 7.516899 4.588257 17 6 0 0.119048 8.371295 4.147597 18 6 0 0.351921 9.801969 4.252408 19 6 0 1.640898 10.185280 4.200831 20 6 0 2.663816 9.347083 4.363489 21 6 0 3.069586 7.578835 6.295382 22 6 0 2.286737 6.920578 7.361979 23 6 0 0.990857 5.529466 8.865898 24 6 0 1.316334 6.767357 9.349202 25 6 0 0.951464 7.318206 10.668096 26 6 0 0.327094 6.524904 11.640001 27 6 0 -0.018869 7.056907 12.871819 28 6 0 0.262826 8.400318 13.148300 29 6 0 0.890981 9.202151 12.189252 30 6 0 1.231178 8.659503 10.959157 31 6 0 -0.093156 8.956958 14.425507 32 1 0 4.197919 5.664593 0.401235 33 1 0 6.016909 8.811195 2.442934 34 1 0 0.829477 6.466502 4.712608 35 1 0 -0.477381 10.440078 4.552449 36 1 0 3.698237 8.370765 6.690272 37 1 0 0.418596 4.744979 9.338964 38 1 0 0.113894 5.480331 11.440984 39 1 0 -0.501325 6.439618 13.621071 40 1 0 1.107351 10.241267 12.410536 41 1 0 1.717321 9.270883 10.208381 42 1 0 5.324968 8.143699 4.824311 43 1 0 5.579138 6.386221 4.950627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132439 0.000000 3 F 5.944023 5.280373 0.000000 4 O 2.826992 4.927230 4.195850 0.000000 5 H 3.701584 5.054729 4.280116 0.977934 0.000000 6 N 7.612807 7.012742 3.893202 4.854642 4.167009 7 N 5.593974 5.941476 3.870767 2.772949 1.976867 8 N 5.646926 6.169277 2.860900 2.971750 2.557367 9 N 2.567102 5.634445 5.370524 4.193619 5.144646 10 N 9.352607 11.737352 12.338329 11.738134 12.701670 11 C 6.848751 6.468822 4.318851 4.051650 3.210338 12 C 6.916789 6.805020 2.895893 4.280604 3.815776 13 C 4.689949 6.136975 2.741519 2.421677 2.518327 14 C 3.349736 4.910906 2.961201 1.379270 1.911712 15 C 3.675188 3.695341 2.420332 2.480349 2.912647 16 C 3.533528 2.338427 3.597252 2.803372 3.117633 17 C 4.638363 1.341711 3.985197 4.127686 4.330407 18 C 5.570392 2.407050 3.566868 5.045448 5.289687 19 C 5.771968 3.572312 2.345819 4.840813 5.066502 20 C 5.093497 4.064075 1.349384 3.786415 4.022725 21 C 2.868110 4.865244 3.265942 2.399471 3.204023 22 C 1.743760 5.003631 4.687852 2.898309 3.849948 23 C 1.714134 5.962688 7.070623 4.494213 5.399399 24 C 2.543202 6.139952 6.683534 4.928046 5.885730 25 C 3.988862 7.167232 7.746492 6.384074 7.345283 26 C 4.700713 8.064008 9.082300 7.343979 8.291963 27 C 6.076893 9.148097 10.134038 8.679509 9.634283 28 C 6.763643 9.428546 10.027122 9.153466 10.116681 29 C 6.301686 8.686386 8.843648 8.414459 9.368332 30 C 4.985341 7.536874 7.622566 7.029200 7.981799 31 C 8.197189 10.691190 11.292088 10.584499 11.547967 32 H 7.360993 6.716549 5.276258 4.631527 3.697416 33 H 7.418639 7.313923 2.688033 4.966253 4.656248 34 H 2.934317 2.588740 4.474456 2.435395 2.755490 35 H 6.183705 2.680632 4.498917 6.012605 6.307327 36 H 3.745817 5.610972 3.079448 3.329036 4.065160 37 H 2.444776 6.546409 8.100314 5.261899 6.109241 38 H 4.421985 8.089097 9.410654 7.192697 8.108593 39 H 6.774823 9.921818 11.148284 9.471039 10.413313 40 H 7.129450 9.155495 8.994294 9.037570 9.974301 41 H 4.922414 7.101866 6.699848 6.585940 7.511082 42 H 5.272430 6.514845 2.260271 3.356473 3.553966 43 H 4.718211 6.957581 3.798277 2.586813 2.717221 6 7 8 9 10 6 N 0.000000 7 N 2.250964 0.000000 8 N 2.184944 1.350401 0.000000 9 N 8.183096 6.614693 6.141903 0.000000 10 N 15.682301 14.229970 13.667705 7.617413 0.000000 11 C 1.355208 1.320861 2.088324 7.812871 15.415062 12 C 1.322127 2.198703 1.341046 7.190687 14.595893 13 C 3.609395 2.432074 1.454881 4.899023 12.345957 14 C 4.488297 2.865625 2.438046 3.775413 11.377424 15 C 4.917308 3.695411 3.265279 3.603737 10.984253 16 C 5.557208 4.185260 4.194086 4.014667 11.122476 17 C 6.126902 5.115958 5.114759 4.814566 11.364563 18 C 6.368954 5.772090 5.470921 5.084692 11.232503 19 C 5.583003 5.244721 4.673692 5.045097 11.459762 20 C 4.690044 4.166835 3.464511 4.535253 11.500743 21 C 5.776169 4.323759 3.754393 2.409936 9.955644 22 C 7.085762 5.389877 5.042012 1.300460 8.874979 23 C 9.194935 7.252108 7.177894 2.308242 7.765552 24 C 9.302238 7.562124 7.249552 1.377813 6.863251 25 C 10.629318 8.974437 8.576700 2.459851 5.388241 26 C 11.807693 10.034338 9.740915 3.741561 4.831444 27 C 13.042279 11.336465 10.976660 4.880160 3.508952 28 C 13.214450 11.682586 11.179811 5.072780 2.596002 29 C 12.183240 10.797053 10.191428 4.226441 3.509261 30 C 10.855210 9.422684 8.850340 2.840561 4.832728 31 C 14.575965 13.091294 12.552519 6.477289 1.158007 32 H 2.151695 2.100869 3.128954 8.566853 16.172031 33 H 2.152958 3.226308 2.128884 7.333014 14.510666 34 H 5.896610 4.202458 4.475924 4.103362 11.201636 35 H 7.408227 6.856038 6.551238 5.495758 10.951020 36 H 6.017061 4.869676 4.028089 2.568816 9.721316 37 H 10.054975 8.029927 8.070295 3.351593 7.729780 38 H 11.848215 9.946309 9.787481 4.096283 5.634995 39 H 13.954102 12.176324 11.880908 5.845596 3.488468 40 H 12.503207 11.274576 10.569595 4.860687 3.489043 41 H 10.076950 8.795429 8.123381 2.467141 5.650912 42 H 3.931929 3.305285 2.070069 4.943488 12.129585 43 H 4.146446 2.795659 2.086319 5.122239 12.447688 11 12 13 14 15 11 C 0.000000 12 C 2.092966 0.000000 13 C 3.481574 2.537241 0.000000 14 C 4.059206 3.622689 1.516474 0.000000 15 C 4.633024 4.123383 2.682342 1.560326 0.000000 16 C 5.029856 5.057897 3.891064 2.586430 1.481817 17 C 5.724942 5.740261 4.981106 3.820096 2.454480 18 C 6.271290 5.856838 5.294988 4.365239 2.817988 19 C 5.713200 4.909910 4.480539 3.866272 2.422400 20 C 4.788009 3.853495 3.152983 2.665618 1.472079 21 C 5.473348 4.790212 2.596698 1.470012 1.577064 22 C 6.611817 6.175923 3.880682 2.616202 2.672409 23 C 8.507818 8.406413 6.081969 4.784265 4.870140 24 C 8.798604 8.378078 6.034620 4.829216 4.725800 25 C 10.198000 9.647961 7.313158 6.184440 5.968073 26 C 11.283281 10.870075 8.491291 7.328849 7.188420 27 C 12.575715 12.062314 9.696511 8.580669 8.367011 28 C 12.883717 12.164986 9.874049 8.846107 8.510713 29 C 11.955944 11.095923 8.890505 7.934364 7.519011 30 C 10.590516 9.791345 7.561903 6.563286 6.184749 31 C 14.283033 13.503946 11.236398 10.244276 9.873112 32 H 1.080342 3.137259 4.463832 4.874739 5.396164 33 H 3.152581 1.080366 2.872675 4.071114 4.443983 34 H 5.139718 5.498572 4.170991 2.766731 2.224477 35 H 7.334461 6.904612 6.325758 5.357495 3.799992 36 H 5.941325 4.880181 2.758519 2.181752 2.210424 37 H 9.280900 9.329796 7.024313 5.723505 5.842744 38 H 11.211141 10.984374 8.588565 7.380918 7.359868 39 H 13.429076 13.002680 10.611606 9.474893 9.306873 40 H 12.385742 11.376654 9.277744 8.418311 7.921240 41 H 9.913892 8.979583 6.850826 5.939309 5.477689 42 H 4.144987 2.665470 1.087053 2.177449 2.910994 43 H 3.901265 3.166857 1.093340 2.117341 3.552377 16 17 18 19 20 16 C 0.000000 17 C 1.346566 0.000000 18 C 2.416296 1.453287 0.000000 19 C 2.757814 2.368418 1.345753 0.000000 20 C 2.442553 2.733974 2.358839 1.332438 0.000000 21 C 2.636041 3.734521 4.062238 3.636186 2.650201 22 C 3.090183 4.139530 4.659974 4.590015 3.875701 23 C 4.717325 5.576595 6.320349 6.622839 6.135526 24 C 4.826295 5.573402 6.009682 6.188155 5.773043 25 C 6.084088 6.657238 6.905765 7.107809 6.840801 26 C 7.158992 7.719363 8.081850 8.394384 8.146937 27 C 8.366431 8.823757 9.053568 9.366300 9.210504 28 C 8.642532 9.001898 9.006079 9.227262 9.156092 29 C 7.787453 8.121233 7.977710 8.083550 8.025367 30 C 6.474763 6.907768 6.859942 6.940521 6.784398 31 C 10.008973 10.296770 10.217832 10.443166 10.440177 32 H 5.549458 6.164304 6.836748 6.435208 5.622603 33 H 5.552406 6.155010 6.028923 4.912004 3.901146 34 H 1.082977 2.110019 3.400762 3.840524 3.432846 35 H 3.303907 2.190775 1.088553 2.162328 3.331285 36 H 3.478155 4.390420 4.380566 3.704379 2.727113 37 H 5.537749 6.339573 7.172911 7.582302 7.139729 38 H 7.211539 7.845457 8.390998 8.768586 8.458417 39 H 9.230173 9.688289 9.990259 10.361468 10.206581 40 H 8.283254 8.529344 8.204798 8.227215 8.244824 41 H 5.923830 6.332207 6.133514 6.077221 5.921522 42 H 4.315311 5.254649 5.273342 4.257834 2.956724 43 H 4.670623 5.864977 6.283203 5.523113 4.196491 21 22 23 24 25 21 C 0.000000 22 C 1.477762 0.000000 23 C 3.889547 2.424102 0.000000 24 C 3.613614 2.216803 1.368171 0.000000 25 C 4.865695 3.587684 2.539500 1.475142 0.000000 26 C 6.098932 4.722100 3.021113 2.507017 1.401344 27 C 7.284262 5.974340 4.404546 3.778284 2.422028 28 C 7.450853 6.306136 5.206802 4.267268 2.792239 29 C 6.489928 5.518720 4.954116 3.764973 2.422153 30 C 5.128195 4.132524 3.773145 2.485844 1.400727 31 C 8.831823 7.726847 6.620577 5.705251 4.230234 32 H 6.299082 7.326805 9.052846 9.464974 10.894142 33 H 5.004676 6.456440 8.791212 8.600536 9.774510 34 H 2.959822 3.057606 4.260739 4.671782 6.017318 35 H 4.879088 5.284003 6.698931 6.301994 7.013474 36 H 1.085492 2.132267 4.487341 3.913347 4.947295 37 H 4.931721 3.483052 1.080136 2.212703 2.944832 38 H 6.294207 4.840852 2.720762 2.734566 2.162559 39 H 8.228908 6.868831 5.066227 4.654047 3.406255 40 H 6.952267 6.156773 5.897381 4.635028 3.406565 41 H 4.472494 3.734993 4.040818 2.677054 2.147282 42 H 2.751340 4.143263 6.477126 6.199847 7.345666 43 H 3.086835 4.115831 6.092266 6.137119 7.414406 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407545 1.400195 0.000000 29 C 2.790573 2.428126 1.399031 0.000000 30 C 2.416078 2.790915 2.407743 1.386843 0.000000 31 C 3.721632 2.455537 1.437996 2.455501 3.722623 32 H 11.917771 13.237647 13.618252 12.743920 11.368410 33 H 11.053830 12.176608 12.160721 11.019015 9.769969 34 H 6.945831 8.224415 8.673040 7.961643 6.632495 35 H 8.136901 8.992663 8.865505 7.856566 6.865532 36 H 6.266707 7.331754 7.314987 6.229821 4.938940 37 H 2.910546 4.244698 5.281743 5.311655 4.313794 38 H 1.084524 2.133191 3.385768 3.875011 3.404059 39 H 2.148997 1.084061 2.156799 3.408843 3.874950 40 H 3.874775 3.409003 2.155600 1.084225 2.150305 41 H 3.394505 3.874267 3.393605 2.147419 1.083413 42 H 8.605398 9.721116 9.745765 8.661577 7.393343 43 H 8.505935 9.722798 9.976051 9.072264 7.757255 31 32 33 34 35 31 C 0.000000 32 H 15.031074 0.000000 33 H 13.451253 4.168736 0.000000 34 H 10.069461 5.529683 6.128495 0.000000 35 H 9.991224 7.867418 7.019908 4.186028 0.000000 36 H 8.634358 6.864768 4.859022 3.970788 5.127195 37 H 6.623865 9.747408 9.768850 4.953346 7.493174 38 H 4.586631 11.772394 11.265218 6.837810 8.508855 39 H 2.674083 14.051605 13.155321 9.007356 9.911819 40 H 2.674093 13.218202 11.202766 8.578121 8.018756 41 H 4.600057 10.739591 8.888191 6.233485 6.178455 42 H 11.054431 5.194208 2.568129 4.799469 6.246160 43 H 11.338297 4.808895 3.515773 4.756299 7.298885 36 37 38 39 40 36 H 0.000000 37 H 5.560390 0.000000 38 H 6.615994 2.247683 0.000000 39 H 8.330763 4.696222 2.459980 0.000000 40 H 6.552320 6.333887 4.959183 4.301833 0.000000 41 H 4.136585 4.788150 4.296343 4.958316 2.482579 42 H 2.485885 7.483707 8.833413 10.687964 8.929665 43 H 3.240767 6.970106 8.533128 10.590160 9.513596 41 42 43 41 H 0.000000 42 H 6.578289 0.000000 43 H 7.132944 1.780248 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275026 0.0637569 0.0618616 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1467616493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000327 -0.000218 0.000151 Rot= 1.000000 0.000005 -0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2294 1573. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1340. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2344 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320826 A.U. after 5 cycles NFock= 5 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 -0.000000692 -0.000003376 -0.000002508 2 9 -0.000005684 -0.000002634 -0.000000352 3 9 -0.000007272 -0.000000041 0.000004062 4 8 0.000003148 -0.000001040 -0.000002431 5 1 -0.000001887 0.000001014 -0.000001546 6 7 -0.000000628 0.000003934 -0.000011182 7 7 0.000003247 0.000004897 0.000003137 8 7 -0.000006179 -0.000003497 -0.000007699 9 7 -0.000005241 -0.000001908 0.000000153 10 7 0.000000303 -0.000003895 -0.000002960 11 6 -0.000000451 0.000005906 0.000005413 12 6 0.000001718 -0.000006325 0.000012467 13 6 -0.000007334 -0.000000244 0.000002504 14 6 0.000005038 0.000008179 -0.000006508 15 6 -0.000003502 -0.000004935 0.000006118 16 6 -0.000006645 0.000002585 -0.000001096 17 6 0.000011645 0.000006682 0.000001522 18 6 -0.000000373 0.000001404 -0.000000286 19 6 -0.000003863 -0.000004845 0.000001041 20 6 0.000012578 0.000012545 -0.000004115 21 6 -0.000000825 -0.000001062 0.000005365 22 6 -0.000002458 -0.000002748 0.000001488 23 6 0.000004868 0.000004627 -0.000001304 24 6 0.000000333 0.000001062 -0.000001009 25 6 0.000001706 0.000003736 0.000000787 26 6 0.000001735 0.000001211 -0.000005993 27 6 0.000000807 0.000004088 0.000003223 28 6 0.000000420 -0.000006480 -0.000006117 29 6 -0.000002884 -0.000002686 0.000007759 30 6 0.000000619 -0.000014456 -0.000004238 31 6 -0.000000160 -0.000002513 0.000011457 32 1 0.000000188 0.000004043 -0.000003076 33 1 -0.000000232 0.000003492 -0.000000890 34 1 -0.000000121 0.000000365 -0.000001236 35 1 0.000003199 0.000003229 0.000003417 36 1 0.000001726 0.000001407 -0.000000870 37 1 0.000000387 -0.000002699 -0.000002952 38 1 -0.000001319 -0.000002713 -0.000001203 39 1 -0.000000061 -0.000002825 -0.000000336 40 1 0.000000358 -0.000003350 0.000001469 41 1 0.000000889 -0.000000853 -0.000000544 42 1 -0.000000709 0.000001882 -0.000000073 43 1 0.000003605 -0.000001164 -0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014456 RMS 0.000004394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008692 RMS 0.000002215 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= -8.33D-09 DEPred=-5.50D-09 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.21D-04 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00179 0.00378 0.00967 0.01159 Eigenvalues --- 0.01335 0.01446 0.01562 0.01731 0.01786 Eigenvalues --- 0.01790 0.01817 0.01869 0.02028 0.02080 Eigenvalues --- 0.02095 0.02123 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02207 0.02214 0.02342 Eigenvalues --- 0.02374 0.02394 0.02494 0.02518 0.02535 Eigenvalues --- 0.02634 0.02925 0.03393 0.04192 0.04680 Eigenvalues --- 0.05746 0.05911 0.06212 0.06679 0.06976 Eigenvalues --- 0.08398 0.08836 0.09234 0.10988 0.12555 Eigenvalues --- 0.12879 0.15449 0.15812 0.15969 0.15986 Eigenvalues --- 0.16000 0.16001 0.16007 0.16053 0.16336 Eigenvalues --- 0.16533 0.17549 0.17880 0.20338 0.21091 Eigenvalues --- 0.21997 0.22378 0.22807 0.23254 0.23650 Eigenvalues --- 0.23787 0.24136 0.24401 0.24676 0.24702 Eigenvalues --- 0.24999 0.25167 0.26029 0.26757 0.27491 Eigenvalues --- 0.29733 0.30349 0.30523 0.31106 0.32932 Eigenvalues --- 0.33398 0.34067 0.34363 0.34685 0.34948 Eigenvalues --- 0.35028 0.35203 0.35223 0.35304 0.35412 Eigenvalues --- 0.35436 0.35552 0.35588 0.35710 0.35867 Eigenvalues --- 0.35968 0.36078 0.37559 0.40300 0.41927 Eigenvalues --- 0.42499 0.43380 0.45714 0.45747 0.46479 Eigenvalues --- 0.47185 0.47835 0.48096 0.48630 0.50246 Eigenvalues --- 0.50960 0.51697 0.51991 0.53126 0.54594 Eigenvalues --- 0.55451 0.56898 0.58201 0.60159 0.63111 Eigenvalues --- 0.64275 0.71559 1.31069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.38609930D-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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062603 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 -0.00000 0.00004 -0.00002 0.00002 3.29525 R2 3.23924 -0.00000 -0.00002 0.00001 -0.00002 3.23923 R3 2.53547 0.00001 -0.00001 0.00001 0.00000 2.53547 R4 2.54997 -0.00001 -0.00001 0.00000 -0.00001 2.54996 R5 1.84803 0.00000 -0.00005 0.00002 -0.00003 1.84800 R6 2.60644 0.00000 0.00004 -0.00002 0.00002 2.60646 R7 2.56097 -0.00000 0.00003 -0.00001 0.00002 2.56099 R8 2.49846 0.00000 0.00001 -0.00000 0.00001 2.49847 R9 2.55189 -0.00001 -0.00002 0.00001 -0.00001 2.55188 R10 2.49607 0.00000 -0.00001 0.00000 -0.00001 2.49606 R11 2.53421 -0.00000 -0.00001 0.00000 -0.00001 2.53420 R12 2.74933 -0.00000 0.00001 -0.00001 0.00000 2.74933 R13 2.45751 -0.00000 -0.00000 -0.00000 -0.00000 2.45751 R14 2.60369 -0.00001 0.00001 -0.00001 -0.00000 2.60369 R15 2.18832 -0.00000 0.00001 -0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00001 0.00000 -0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04159 R18 2.86572 -0.00001 0.00001 -0.00001 -0.00000 2.86572 R19 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06611 0.00000 -0.00001 0.00001 -0.00000 2.06611 R21 2.94859 0.00000 -0.00009 0.00006 -0.00003 2.94856 R22 2.77792 0.00000 -0.00000 -0.00000 -0.00001 2.77791 R23 2.80023 0.00000 -0.00000 -0.00001 -0.00001 2.80021 R24 2.78183 0.00001 -0.00001 -0.00001 -0.00001 2.78181 R25 2.98022 -0.00000 0.00004 0.00001 0.00005 2.98027 R26 2.54464 -0.00000 -0.00001 0.00001 -0.00000 2.54464 R27 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R28 2.74632 -0.00000 0.00003 -0.00003 -0.00000 2.74631 R29 2.54310 -0.00000 0.00001 0.00001 0.00002 2.54312 R30 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05707 R31 2.51794 -0.00000 0.00001 0.00001 0.00002 2.51796 R32 2.79257 -0.00000 -0.00001 0.00000 -0.00001 2.79256 R33 2.05128 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58547 -0.00000 0.00000 0.00000 0.00000 2.58547 R35 2.04116 0.00000 -0.00001 0.00000 -0.00000 2.04116 R36 2.78761 0.00000 0.00000 0.00000 0.00001 2.78762 R37 2.64816 -0.00000 0.00000 -0.00000 0.00000 2.64816 R38 2.64699 -0.00001 -0.00000 -0.00000 -0.00001 2.64698 R39 2.61855 0.00000 0.00001 -0.00001 0.00001 2.61855 R40 2.04945 0.00000 -0.00001 0.00000 -0.00001 2.04945 R41 2.64598 -0.00001 -0.00001 0.00000 -0.00001 2.64598 R42 2.04858 -0.00000 -0.00001 0.00000 -0.00000 2.04858 R43 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R44 2.71742 0.00001 -0.00000 0.00001 0.00000 2.71742 R45 2.62075 0.00001 0.00001 0.00000 0.00001 2.62076 R46 2.04889 -0.00000 -0.00001 0.00000 -0.00000 2.04888 R47 2.04735 0.00000 -0.00000 0.00000 -0.00000 2.04735 A1 1.55362 -0.00000 -0.00002 0.00000 -0.00002 1.55360 A2 1.87029 0.00000 0.00001 -0.00000 0.00001 1.87029 A3 1.79476 -0.00001 -0.00007 0.00002 -0.00004 1.79472 A4 1.79491 -0.00000 -0.00001 -0.00000 -0.00002 1.79490 A5 1.91210 0.00000 -0.00000 0.00001 0.00000 1.91210 A6 2.09735 0.00000 0.00001 -0.00001 -0.00000 2.09735 A7 2.27371 -0.00001 -0.00000 0.00000 0.00000 2.27371 A8 1.94942 0.00000 -0.00001 0.00001 0.00000 1.94942 A9 1.99869 0.00000 0.00004 -0.00001 0.00003 1.99872 A10 2.15954 -0.00000 -0.00003 0.00000 -0.00003 2.15951 A11 2.12496 0.00000 -0.00001 0.00001 -0.00001 2.12495 A12 1.92429 0.00000 0.00004 -0.00002 0.00002 1.92431 A13 2.21691 -0.00000 0.00001 -0.00001 -0.00000 2.21691 A14 2.14198 0.00000 -0.00005 0.00003 -0.00002 2.14196 A15 1.92433 0.00000 0.00002 -0.00002 0.00000 1.92433 A16 1.88808 -0.00000 -0.00000 0.00001 0.00000 1.88808 A17 1.90404 -0.00000 0.00000 -0.00001 -0.00000 1.90404 A18 1.96291 -0.00000 -0.00001 0.00001 -0.00000 1.96290 A19 1.87335 0.00000 -0.00000 0.00001 0.00000 1.87335 A20 1.91057 -0.00000 -0.00000 0.00000 0.00000 1.91057 A21 1.97948 -0.00000 -0.00001 -0.00001 -0.00001 1.97947 A22 2.00613 0.00000 0.00003 -0.00003 0.00001 2.00613 A23 2.00180 0.00000 -0.00004 0.00002 -0.00002 2.00178 A24 2.11760 0.00000 -0.00003 0.00001 -0.00001 2.11759 A25 2.10817 0.00000 0.00002 0.00001 0.00003 2.10820 A26 2.03232 0.00000 0.00007 -0.00003 0.00004 2.03236 A27 2.14725 -0.00000 0.00003 -0.00002 0.00001 2.14726 A28 1.94711 0.00000 -0.00001 0.00002 0.00001 1.94712 A29 2.07691 0.00000 -0.00002 0.00001 -0.00001 2.07690 A30 2.10634 -0.00000 -0.00006 0.00001 -0.00005 2.10628 A31 2.10022 -0.00000 0.00002 -0.00002 -0.00000 2.10022 A32 2.08539 0.00000 -0.00003 0.00002 -0.00001 2.08538 A33 2.09749 0.00000 0.00001 -0.00000 0.00001 2.09750 A34 2.10984 -0.00000 0.00000 -0.00001 -0.00001 2.10983 A35 2.07431 0.00000 0.00002 -0.00001 0.00001 2.07432 A36 2.08154 0.00000 -0.00003 0.00002 -0.00001 2.08152 A37 2.01652 -0.00000 0.00001 0.00003 0.00004 2.01656 A38 2.06562 0.00000 -0.00002 0.00000 -0.00002 2.06561 A39 2.18132 -0.00000 -0.00001 -0.00002 -0.00002 2.18129 A40 2.15491 0.00000 -0.00002 -0.00004 -0.00006 2.15484 A41 2.06092 0.00000 -0.00002 -0.00000 -0.00002 2.06090 A42 2.12966 0.00000 0.00001 -0.00002 -0.00001 2.12965 A43 2.08388 -0.00000 0.00001 0.00003 0.00004 2.08392 A44 2.18386 0.00000 0.00001 0.00001 0.00002 2.18387 A45 2.03220 -0.00000 0.00001 -0.00000 0.00001 2.03220 A46 2.12952 -0.00000 -0.00004 0.00001 -0.00003 2.12949 A47 1.93531 -0.00000 -0.00000 -0.00002 -0.00003 1.93528 A48 1.94895 0.00000 0.00003 -0.00001 0.00002 1.94898 A49 1.99292 0.00000 0.00001 -0.00000 0.00001 1.99292 A50 2.19249 0.00000 -0.00002 0.00001 -0.00000 2.19248 A51 2.09772 -0.00000 0.00000 -0.00001 -0.00000 2.09771 A52 1.93203 0.00000 0.00003 -0.00000 0.00003 1.93205 A53 2.10079 -0.00000 -0.00001 -0.00001 -0.00003 2.10077 A54 2.25036 0.00000 -0.00001 0.00002 0.00000 2.25036 A55 1.99673 -0.00000 -0.00001 -0.00001 -0.00002 1.99671 A56 2.07855 -0.00000 -0.00000 -0.00000 -0.00000 2.07855 A57 2.20788 0.00000 0.00001 0.00001 0.00002 2.20790 A58 2.11636 0.00000 0.00000 0.00001 0.00001 2.11637 A59 2.08744 -0.00000 0.00000 0.00000 0.00000 2.08744 A60 2.07938 -0.00000 -0.00000 -0.00001 -0.00001 2.07937 A61 2.10649 0.00000 0.00000 0.00000 0.00001 2.10650 A62 2.10083 -0.00000 0.00002 -0.00000 0.00002 2.10085 A63 2.07583 -0.00000 -0.00002 -0.00000 -0.00002 2.07581 A64 2.08710 0.00000 -0.00001 0.00001 -0.00000 2.08709 A65 2.10239 -0.00000 -0.00001 0.00000 -0.00001 2.10238 A66 2.09369 -0.00000 0.00002 -0.00001 0.00001 2.09370 A67 2.10002 -0.00000 0.00002 -0.00001 0.00000 2.10002 A68 2.09090 0.00000 -0.00001 0.00001 -0.00000 2.09090 A69 2.09226 0.00000 -0.00001 0.00001 0.00000 2.09226 A70 2.08738 0.00000 -0.00002 0.00001 -0.00001 2.08737 A71 2.09322 -0.00000 0.00001 -0.00001 0.00001 2.09323 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 2.10599 0.00000 0.00001 -0.00000 0.00001 2.10600 A74 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A75 2.09892 -0.00000 -0.00001 0.00000 -0.00001 2.09891 A76 3.14162 0.00000 0.00006 -0.00001 0.00005 3.14167 A77 3.14160 -0.00000 -0.00017 0.00014 -0.00003 3.14157 D1 0.00878 -0.00000 -0.00004 0.00002 -0.00002 0.00877 D2 3.13775 -0.00000 -0.00004 0.00004 0.00000 3.13776 D3 -0.00988 0.00000 0.00006 -0.00002 0.00004 -0.00984 D4 3.12802 0.00000 0.00007 0.00004 0.00011 3.12813 D5 -0.89705 -0.00000 -0.00013 0.00010 -0.00002 -0.89707 D6 1.64629 -0.00000 -0.00014 0.00008 -0.00006 1.64624 D7 2.86586 -0.00000 -0.00009 0.00007 -0.00003 2.86584 D8 -0.00680 0.00000 0.00008 -0.00011 -0.00003 -0.00683 D9 3.13451 0.00000 -0.00003 0.00003 0.00001 3.13452 D10 0.00562 -0.00000 -0.00005 0.00005 -0.00001 0.00561 D11 -3.13102 0.00000 -0.00003 0.00005 0.00002 -3.13101 D12 -0.00122 -0.00000 0.00003 -0.00009 -0.00006 -0.00128 D13 3.13387 -0.00000 0.00016 -0.00014 0.00001 3.13388 D14 0.00507 0.00000 -0.00007 0.00012 0.00006 0.00512 D15 -3.13625 0.00000 0.00003 -0.00002 0.00002 -3.13623 D16 -0.00295 0.00000 0.00002 0.00003 0.00004 -0.00291 D17 3.13394 -0.00000 -0.00000 0.00002 0.00002 3.13396 D18 -3.13718 0.00000 -0.00013 0.00009 -0.00004 -3.13722 D19 -0.00028 -0.00000 -0.00015 0.00008 -0.00006 -0.00035 D20 -0.82947 -0.00000 0.00003 -0.00010 -0.00007 -0.82954 D21 -2.98252 0.00000 0.00003 -0.00010 -0.00007 -2.98260 D22 1.22365 0.00000 0.00003 -0.00011 -0.00007 1.22357 D23 2.30409 0.00000 0.00018 -0.00017 0.00002 2.30411 D24 0.15104 0.00000 0.00019 -0.00017 0.00002 0.15105 D25 -1.92598 0.00000 0.00019 -0.00018 0.00002 -1.92596 D26 -0.00505 0.00000 0.00001 -0.00002 -0.00001 -0.00506 D27 -3.13477 -0.00000 0.00001 -0.00004 -0.00002 -3.13480 D28 -0.00290 0.00000 0.00004 -0.00000 0.00004 -0.00286 D29 -3.13767 -0.00000 0.00001 -0.00000 0.00001 -3.13767 D30 1.20688 0.00000 0.00010 -0.00002 0.00008 1.20696 D31 -1.29391 -0.00000 0.00008 0.00002 0.00010 -1.29380 D32 -2.59791 -0.00000 0.00004 0.00002 0.00006 -2.59786 D33 -2.96745 -0.00000 0.00010 -0.00002 0.00008 -2.96737 D34 0.81495 -0.00000 0.00008 0.00002 0.00011 0.81505 D35 -0.48906 -0.00000 0.00004 0.00003 0.00006 -0.48900 D36 -0.86509 0.00000 0.00009 -0.00001 0.00008 -0.86501 D37 2.91731 0.00000 0.00007 0.00004 0.00011 2.91741 D38 1.61330 0.00000 0.00003 0.00004 0.00006 1.61336 D39 -0.04075 0.00000 0.00002 0.00001 0.00003 -0.04072 D40 -2.56061 0.00000 -0.00014 0.00005 -0.00010 -2.56071 D41 2.45104 -0.00000 0.00002 -0.00003 -0.00001 2.45103 D42 -0.06883 -0.00000 -0.00014 0.00001 -0.00013 -0.06896 D43 0.07471 -0.00000 -0.00015 0.00006 -0.00009 0.07463 D44 2.66894 0.00000 -0.00004 0.00006 0.00002 2.66896 D45 -2.39583 0.00000 -0.00010 0.00003 -0.00007 -2.39590 D46 0.19840 0.00000 0.00001 0.00002 0.00003 0.19843 D47 -2.87158 0.00000 -0.00019 0.00011 -0.00008 -2.87167 D48 0.28475 0.00000 -0.00019 0.00010 -0.00009 0.28466 D49 -0.28278 -0.00000 -0.00004 0.00006 0.00002 -0.28276 D50 2.87355 -0.00000 -0.00004 0.00006 0.00002 2.87357 D51 2.29714 -0.00000 -0.00022 0.00013 -0.00009 2.29705 D52 -0.82971 -0.00000 -0.00022 0.00013 -0.00009 -0.82981 D53 0.06518 -0.00000 0.00016 -0.00014 0.00002 0.06520 D54 3.06810 -0.00000 0.00019 -0.00010 0.00008 3.06818 D55 -2.48113 -0.00000 -0.00001 -0.00009 -0.00011 -2.48124 D56 0.52179 -0.00000 0.00001 -0.00005 -0.00004 0.52175 D57 1.23288 0.00000 0.00015 -0.00016 -0.00001 1.23288 D58 -2.04738 -0.00000 0.00018 -0.00012 0.00006 -2.04733 D59 -0.20558 -0.00000 0.00010 -0.00006 0.00004 -0.20554 D60 -2.55821 0.00000 0.00011 -0.00003 0.00007 -2.55814 D61 2.32222 -0.00000 -0.00007 0.00001 -0.00006 2.32216 D62 -0.03041 -0.00000 -0.00006 0.00004 -0.00003 -0.03044 D63 3.13411 0.00000 0.00007 -0.00004 0.00002 3.13414 D64 -0.20971 0.00000 0.00001 -0.00001 -0.00000 -0.20971 D65 -0.02232 0.00000 0.00007 -0.00004 0.00003 -0.02229 D66 2.91704 -0.00000 0.00001 -0.00001 0.00000 2.91704 D67 -2.83275 -0.00000 0.00001 -0.00002 -0.00000 -2.83275 D68 0.51022 0.00000 0.00010 -0.00010 0.00000 0.51022 D69 0.50693 0.00000 0.00008 -0.00005 0.00003 0.50696 D70 -2.43328 0.00000 0.00016 -0.00013 0.00003 -2.43325 D71 -0.27113 -0.00000 -0.00012 0.00006 -0.00006 -0.27119 D72 2.65394 -0.00000 -0.00021 0.00015 -0.00006 2.65388 D73 2.74462 0.00000 0.00009 0.00004 0.00013 2.74475 D74 -0.25264 0.00000 0.00007 -0.00000 0.00007 -0.25257 D75 -0.12001 0.00000 0.00027 -0.00003 0.00025 -0.11976 D76 3.00827 0.00000 0.00027 -0.00001 0.00026 3.00853 D77 1.19960 0.00000 0.00019 0.00001 0.00020 1.19981 D78 -1.95531 0.00000 0.00019 0.00003 0.00022 -1.95509 D79 -2.73633 0.00000 0.00017 -0.00002 0.00015 -2.73618 D80 0.39194 0.00000 0.00017 0.00000 0.00017 0.39211 D81 0.00946 -0.00000 -0.00007 0.00002 -0.00005 0.00941 D82 -3.13955 -0.00000 -0.00004 0.00002 -0.00002 -3.13956 D83 -3.12804 -0.00000 -0.00008 -0.00005 -0.00013 -3.12817 D84 0.00614 -0.00000 -0.00005 -0.00005 -0.00010 0.00604 D85 -3.02524 -0.00000 -0.00059 -0.00048 -0.00108 -3.02632 D86 0.11733 -0.00000 -0.00059 -0.00047 -0.00106 0.11627 D87 0.12408 -0.00000 -0.00062 -0.00048 -0.00111 0.12297 D88 -3.01653 -0.00000 -0.00062 -0.00047 -0.00110 -3.01763 D89 -3.13380 -0.00000 -0.00002 -0.00002 -0.00005 -3.13384 D90 0.01602 -0.00000 -0.00007 -0.00006 -0.00012 0.01590 D91 0.00682 -0.00000 -0.00002 -0.00003 -0.00006 0.00676 D92 -3.12655 -0.00000 -0.00007 -0.00007 -0.00013 -3.12668 D93 3.13527 0.00000 0.00002 0.00001 0.00003 3.13530 D94 -0.00498 0.00000 0.00002 0.00001 0.00003 -0.00495 D95 -0.00536 0.00000 0.00002 0.00002 0.00004 -0.00532 D96 3.13757 0.00000 0.00002 0.00002 0.00004 3.13761 D97 -0.00350 0.00000 0.00001 0.00002 0.00003 -0.00347 D98 -3.14108 0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D99 3.12997 0.00000 0.00005 0.00005 0.00011 3.13008 D100 -0.00760 0.00000 0.00004 0.00003 0.00007 -0.00753 D101 -0.00133 0.00000 0.00001 0.00000 0.00001 -0.00132 D102 -3.14070 0.00000 0.00000 -0.00001 -0.00001 -3.14071 D103 3.13627 0.00000 0.00003 0.00002 0.00005 3.13632 D104 -0.00310 0.00000 0.00002 0.00001 0.00003 -0.00307 D105 0.00276 -0.00000 -0.00001 -0.00001 -0.00002 0.00274 D106 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D107 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D108 -0.00078 -0.00000 0.00000 0.00000 0.00001 -0.00077 D109 0.00063 0.00000 -0.00000 -0.00000 -0.00001 0.00062 D110 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D111 -3.13964 -0.00000 -0.00001 -0.00000 -0.00001 -3.13966 D112 0.00059 -0.00000 -0.00001 -0.00000 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003613 0.000006 NO RMS Displacement 0.000626 0.000004 NO Predicted change in Energy=-6.930500D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625898 5.308533 7.289054 2 9 0 -1.110600 7.936547 3.832390 3 9 0 3.894549 9.618473 3.881856 4 8 0 3.107484 5.625437 4.902381 5 1 0 3.252435 5.387562 3.964974 6 7 0 5.265852 7.448768 0.954558 7 7 0 4.353048 6.047210 2.461005 8 7 0 4.953538 7.082820 3.085895 9 7 0 2.051012 7.543060 8.479118 10 7 0 -0.380271 9.405636 15.453677 11 6 0 4.563630 6.312681 1.184352 12 6 0 5.489245 7.907607 2.174228 13 6 0 4.937218 7.169418 4.538106 14 6 0 3.535237 6.926861 5.062805 15 6 0 2.418903 8.008186 4.924606 16 6 0 1.062007 7.516645 4.588482 17 6 0 0.118975 8.370981 4.147987 18 6 0 0.351757 9.801665 4.252841 19 6 0 1.640693 10.185127 4.201085 20 6 0 2.663682 9.346977 4.363610 21 6 0 3.069805 7.578753 6.295418 22 6 0 2.287068 6.920445 7.362059 23 6 0 0.991456 5.529224 8.866079 24 6 0 1.316588 6.767261 9.349248 25 6 0 0.951519 7.318205 10.668049 26 6 0 0.326114 6.525248 11.639571 27 6 0 -0.019971 7.057339 12.871323 28 6 0 0.262612 8.400496 13.148109 29 6 0 0.891761 9.201998 12.189437 30 6 0 1.232081 8.659257 10.959413 31 6 0 -0.093508 8.957226 14.425242 32 1 0 4.197690 5.664822 0.401087 33 1 0 6.016552 8.811517 2.442713 34 1 0 0.829651 6.466220 4.712819 35 1 0 -0.477553 10.439681 4.553055 36 1 0 3.698382 8.370777 6.690235 37 1 0 0.419444 4.744616 9.339241 38 1 0 0.112117 5.480890 11.440304 39 1 0 -0.503236 6.440310 13.620265 40 1 0 1.108805 10.240922 12.410950 41 1 0 1.718987 9.270385 10.208928 42 1 0 5.325006 8.143838 4.824129 43 1 0 5.579339 6.386376 4.950314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132583 0.000000 3 F 5.944018 5.280420 0.000000 4 O 2.826966 4.927306 4.195864 0.000000 5 H 3.701537 5.054798 4.280166 0.977919 0.000000 6 N 7.612865 7.012774 3.893221 4.854729 4.167136 7 N 5.594019 5.941527 3.870783 2.773019 1.976969 8 N 5.646931 6.169269 2.860865 2.971784 2.557427 9 N 2.567116 5.634067 5.370361 4.193622 5.144617 10 N 9.352649 11.736521 12.338007 11.738151 12.701644 11 C 6.848793 6.468843 4.318849 4.051716 3.210442 12 C 6.916798 6.805020 2.895879 4.280643 3.815852 13 C 4.689930 6.136988 2.741476 2.421673 2.518330 14 C 3.349738 4.910925 2.961168 1.379280 1.911714 15 C 3.675269 3.695330 2.420305 2.480349 2.912617 16 C 3.533670 2.338422 3.597261 2.803422 3.117648 17 C 4.638502 1.341711 3.985225 4.127748 4.330456 18 C 5.570481 2.407059 3.566870 5.045475 5.289717 19 C 5.772083 3.572347 2.345819 4.840874 5.066566 20 C 5.093550 4.064076 1.349381 3.786436 4.022749 21 C 2.868115 4.865214 3.265874 2.399462 3.204004 22 C 1.743770 5.003517 4.687767 2.898301 3.849916 23 C 1.714126 5.962539 7.070528 4.494189 5.399344 24 C 2.543218 6.139559 6.683387 4.928052 5.885701 25 C 3.988882 7.166653 7.746293 6.384088 7.345258 26 C 4.700727 8.062753 9.082065 7.344073 8.291991 27 C 6.076918 9.146846 10.133774 8.679594 9.634305 28 C 6.763676 9.427809 10.026858 9.153485 10.116659 29 C 6.301729 8.686257 8.843421 8.414417 9.368271 30 C 4.985377 7.536904 7.622378 7.029142 7.981729 31 C 8.197225 10.690406 11.291804 10.584520 11.547945 32 H 7.361056 6.716585 5.276267 4.631602 3.697522 33 H 7.418608 7.313895 2.687974 4.966260 4.656295 34 H 2.934491 2.588743 4.474460 2.435441 2.755478 35 H 6.183760 2.680632 4.498907 6.012609 6.307342 36 H 3.745813 5.610896 3.079321 3.329035 4.065155 37 H 2.444749 6.546363 8.100239 5.261856 6.109170 38 H 4.422004 8.087375 9.410447 7.192883 8.108691 39 H 6.774833 9.920187 11.147997 9.471158 10.413356 40 H 7.129492 9.155741 8.994067 9.037479 9.974204 41 H 4.922459 7.102529 6.699707 6.585819 7.510974 42 H 5.272401 6.514871 2.260228 3.356467 3.553977 43 H 4.718172 6.957591 3.798233 2.586773 2.717169 6 7 8 9 10 6 N 0.000000 7 N 2.250991 0.000000 8 N 2.184961 1.350395 0.000000 9 N 8.183098 6.614728 6.141932 0.000000 10 N 15.682235 14.229998 13.667736 7.617401 0.000000 11 C 1.355218 1.320857 2.088303 7.812854 15.414998 12 C 1.322131 2.198696 1.341042 7.190688 14.595859 13 C 3.609412 2.432068 1.454882 4.899119 12.346094 14 C 4.488330 2.865652 2.438047 3.775424 11.377423 15 C 4.917250 3.695358 3.265200 3.603644 10.984061 16 C 5.557187 4.185253 4.194041 4.014459 11.122091 17 C 6.126893 5.115974 5.114724 4.814241 11.363907 18 C 6.368919 5.772083 5.470857 5.084308 11.231715 19 C 5.582954 5.244722 4.673639 5.044844 11.459177 20 C 4.690002 4.166813 3.464449 4.535074 11.500377 21 C 5.776184 4.323778 3.754389 2.409930 9.955613 22 C 7.085785 5.389911 5.042024 1.300459 8.874973 23 C 9.194959 7.252142 7.177902 2.308231 7.765608 24 C 9.302255 7.562172 7.249591 1.377813 6.863266 25 C 10.629319 8.974486 8.576749 2.459850 5.388253 26 C 11.807769 10.034480 9.741114 3.741614 4.831461 27 C 13.042332 11.336594 10.976841 4.880200 3.508970 28 C 13.214420 11.682629 11.179857 5.072775 2.596006 29 C 12.183144 10.797018 10.191341 4.226394 3.509244 30 C 10.855124 9.422641 8.850236 2.840494 4.832718 31 C 14.575923 13.091334 12.552564 6.477285 1.158008 32 H 2.151688 2.100861 3.128932 8.566831 16.171947 33 H 2.152961 3.226294 2.128867 7.332985 14.510599 34 H 5.896593 4.202447 4.475883 4.103208 11.201344 35 H 7.408201 6.856033 6.551170 5.495274 10.949990 36 H 6.017064 4.869696 4.028091 2.568861 9.721330 37 H 10.054999 8.029951 8.070287 3.351583 7.729876 38 H 11.848392 9.946558 9.787834 4.096398 5.635001 39 H 13.954193 12.176498 11.881168 5.845651 3.488507 40 H 12.503043 11.274472 10.569400 4.860608 3.489017 41 H 10.076800 8.795308 8.123137 2.467009 5.650891 42 H 3.931946 3.305285 2.070073 4.943573 12.129699 43 H 4.146446 2.795619 2.086317 5.122448 12.448033 11 12 13 14 15 11 C 0.000000 12 C 2.092942 0.000000 13 C 3.481556 2.537239 0.000000 14 C 4.059212 3.622691 1.516474 0.000000 15 C 4.632934 4.123311 2.682316 1.560308 0.000000 16 C 5.029810 5.057857 3.891062 2.586444 1.481809 17 C 5.724918 5.740231 4.981105 3.820107 2.454471 18 C 6.271244 5.856781 5.294955 4.365213 2.817966 19 C 5.713149 4.909847 4.480531 3.866284 2.422430 20 C 4.787947 3.853439 3.152963 2.665604 1.472072 21 C 5.473339 4.790203 2.596715 1.470009 1.577090 22 C 6.611821 6.175923 3.880721 2.616207 2.672404 23 C 8.507829 8.406407 6.081991 4.784256 4.870120 24 C 8.798604 8.378089 6.034714 4.829231 4.725722 25 C 10.197986 9.647972 7.313284 6.184457 5.967950 26 C 11.283321 10.870215 8.491645 7.328958 7.188159 27 C 12.575738 12.062432 9.696844 8.580762 8.366752 28 C 12.883680 12.164979 9.874191 8.846119 8.510553 29 C 11.955864 11.095798 8.890443 7.934299 7.518985 30 C 10.590442 9.791216 7.561801 6.563209 6.184767 31 C 14.282987 13.503933 11.236544 10.244287 9.872942 32 H 1.080341 3.137232 4.463814 4.874751 5.396077 33 H 3.152560 1.080365 2.872651 4.071084 4.443895 34 H 5.139674 5.498533 4.170985 2.766745 2.224463 35 H 7.334426 6.904557 6.325709 5.357447 3.799958 36 H 5.941310 4.880168 2.758557 2.181751 2.210427 37 H 9.280911 9.329781 7.024303 5.723483 5.842750 38 H 11.211262 10.984655 8.589124 7.381130 7.359539 39 H 13.429123 13.002868 10.612057 9.475026 9.306537 40 H 12.385612 11.376427 9.277529 8.418183 7.921289 41 H 9.913777 8.979333 6.850496 5.939146 5.477873 42 H 4.144973 2.665475 1.087052 2.177446 2.911001 43 H 3.901226 3.166847 1.093339 2.117341 3.552363 16 17 18 19 20 16 C 0.000000 17 C 1.346564 0.000000 18 C 2.416284 1.453286 0.000000 19 C 2.757852 2.368454 1.345763 0.000000 20 C 2.442549 2.733971 2.358815 1.332447 0.000000 21 C 2.636046 3.734499 4.062172 3.636176 2.650176 22 C 3.090139 4.139437 4.659839 4.589958 3.875642 23 C 4.717272 5.576485 6.320200 6.622772 6.135455 24 C 4.826104 5.573087 6.009315 6.187927 5.772884 25 C 6.083808 6.656776 6.905228 7.107449 6.840568 26 C 7.158370 7.718384 8.080801 8.393683 8.146532 27 C 8.365829 8.822785 9.052499 9.365570 9.210083 28 C 8.642190 9.001316 9.005388 9.226769 9.155785 29 C 7.787421 8.121127 7.977516 8.083392 8.025229 30 C 6.474817 6.907795 6.859896 6.940479 6.784325 31 C 10.008614 10.296155 10.217097 10.442634 10.439849 32 H 5.549417 6.164290 6.836715 6.435166 5.622546 33 H 5.552344 6.154953 6.028835 4.911905 3.901063 34 H 1.082978 2.110025 3.400758 3.840564 3.432838 35 H 3.303883 2.190764 1.088553 2.162325 3.331254 36 H 3.478129 4.390351 4.380438 3.704298 2.727042 37 H 5.537756 6.339551 7.172851 7.582299 7.139694 38 H 7.210690 7.844141 8.389645 8.767707 8.457938 39 H 9.229387 9.687037 9.988911 10.360553 10.206065 40 H 8.283410 8.529536 8.204925 8.227266 8.244784 41 H 5.924242 6.332769 6.134048 6.077587 5.921660 42 H 4.315328 5.254666 5.273326 4.257840 2.956732 43 H 4.670623 5.864978 6.283175 5.523114 4.196480 21 22 23 24 25 21 C 0.000000 22 C 1.477759 0.000000 23 C 3.889525 2.424083 0.000000 24 C 3.613609 2.216803 1.368173 0.000000 25 C 4.865688 3.587683 2.539517 1.475145 0.000000 26 C 6.098991 4.722142 3.021093 2.507028 1.401345 27 C 7.284306 5.974375 4.404555 3.778300 2.422036 28 C 7.450837 6.306136 5.206842 4.267279 2.792247 29 C 6.489859 5.518691 4.954182 3.764984 2.422162 30 C 5.128116 4.132484 3.773202 2.485845 1.400724 31 C 8.831805 7.726847 6.620623 5.705264 4.230245 32 H 6.299078 7.326813 9.052867 9.464972 10.894118 33 H 5.004633 6.456405 8.791169 8.600515 9.774491 34 H 2.959838 3.057590 4.260717 4.671638 6.017100 35 H 4.878984 5.283811 6.698713 6.301514 7.012775 36 H 1.085491 2.132280 4.487334 3.913382 4.947339 37 H 4.931694 3.483029 1.080134 2.212703 2.944859 38 H 6.294347 4.840951 2.720700 2.734596 2.162568 39 H 8.228977 6.868877 5.066209 4.654057 3.406258 40 H 6.952150 6.156717 5.897455 4.635031 3.406569 41 H 4.472347 3.734916 4.040894 2.677052 2.147278 42 H 2.751353 4.143290 6.477130 6.199926 7.345778 43 H 3.086880 4.115920 6.092339 6.137324 7.414683 26 27 28 29 30 26 C 0.000000 27 C 1.385679 0.000000 28 C 2.407545 1.400191 0.000000 29 C 2.790573 2.428124 1.399030 0.000000 30 C 2.416068 2.790909 2.407741 1.386847 0.000000 31 C 3.721634 2.455533 1.437998 2.455502 3.722626 32 H 11.917757 13.237618 13.618198 12.743860 11.368365 33 H 11.053972 12.176725 12.160685 11.018829 9.769776 34 H 6.945281 8.223896 8.672778 7.961668 6.632593 35 H 8.135563 8.991285 8.864598 7.856286 6.865434 36 H 6.266905 7.331924 7.315021 6.229709 4.938800 37 H 2.910477 4.244687 5.281811 5.311775 4.313902 38 H 1.084521 2.133179 3.385756 3.875008 3.404055 39 H 2.148996 1.084059 2.156800 3.408842 3.874943 40 H 3.874772 3.409000 2.155601 1.084223 2.150307 41 H 3.394497 3.874260 3.393600 2.147416 1.083412 42 H 8.605754 9.721450 9.745889 8.661474 7.393200 43 H 8.506575 9.723417 9.976378 9.072267 7.757185 31 32 33 34 35 31 C 0.000000 32 H 15.031008 0.000000 33 H 13.451210 4.168714 0.000000 34 H 10.069185 5.529643 6.128437 0.000000 35 H 9.990258 7.867401 7.019819 4.186012 0.000000 36 H 8.634390 6.864756 4.858971 3.970785 5.127021 37 H 6.623942 9.747436 9.768796 4.953379 7.493060 38 H 4.586616 11.772427 11.265525 6.837015 8.507145 39 H 2.674085 14.051574 13.155528 9.006656 9.910093 40 H 2.674099 13.218120 11.202451 8.578316 8.018888 41 H 4.600056 10.739543 8.887841 6.233897 6.179073 42 H 11.054559 5.194194 2.568106 4.799480 6.246124 43 H 11.338639 4.808852 3.515754 4.756293 7.298839 36 37 38 39 40 36 H 0.000000 37 H 5.560369 0.000000 38 H 6.616336 2.247446 0.000000 39 H 8.331003 4.696156 2.459954 0.000000 40 H 6.552093 6.334034 4.959178 4.301834 0.000000 41 H 4.136242 4.788292 4.296346 4.958308 2.482572 42 H 2.485912 7.483681 8.833984 10.688425 8.929387 43 H 3.240860 6.970120 8.534073 10.590972 9.513374 41 42 43 41 H 0.000000 42 H 6.577883 0.000000 43 H 7.132521 1.780248 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275132 0.0637581 0.0618633 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1568553928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.001035 -0.000703 0.000481 Rot= 1.000000 0.000014 -0.000003 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2229 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2741 1298. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320827 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003348 0.000003830 -0.000001955 2 9 -0.000004899 -0.000000799 -0.000001165 3 9 -0.000004805 0.000002177 0.000001550 4 8 0.000001028 0.000006566 0.000005698 5 1 -0.000000567 -0.000001602 -0.000012453 6 7 -0.000009649 -0.000004775 0.000006476 7 7 -0.000004555 0.000009277 0.000000085 8 7 0.000001333 -0.000005050 -0.000000365 9 7 -0.000004103 -0.000004438 -0.000002284 10 7 0.000001453 -0.000007342 -0.000005110 11 6 0.000004477 -0.000000544 -0.000010270 12 6 0.000004804 0.000005476 0.000010981 13 6 -0.000004550 0.000001145 0.000002818 14 6 0.000005330 -0.000001620 -0.000007360 15 6 -0.000006782 0.000000280 0.000013048 16 6 -0.000002840 -0.000002986 -0.000002018 17 6 0.000011129 0.000008547 0.000002856 18 6 0.000001302 0.000002122 -0.000001326 19 6 -0.000006545 -0.000013254 0.000005794 20 6 0.000011460 0.000016559 -0.000008049 21 6 -0.000001782 0.000002200 -0.000000312 22 6 -0.000002008 -0.000003938 -0.000000184 23 6 0.000000751 0.000003141 0.000003597 24 6 -0.000000001 -0.000000043 -0.000002151 25 6 0.000001191 0.000000090 0.000001228 26 6 0.000000224 0.000003453 -0.000000589 27 6 0.000003039 0.000000171 -0.000004780 28 6 0.000000106 -0.000004509 -0.000001187 29 6 -0.000002421 -0.000007872 0.000003818 30 6 0.000000706 -0.000008259 -0.000001776 31 6 -0.000001217 0.000002857 0.000011342 32 1 -0.000000562 0.000002587 -0.000003677 33 1 0.000000514 0.000004339 -0.000001815 34 1 -0.000001215 0.000000338 -0.000000091 35 1 0.000001982 0.000004029 0.000001954 36 1 0.000002114 0.000001142 0.000000492 37 1 -0.000000524 -0.000003449 -0.000001975 38 1 -0.000001347 -0.000004111 -0.000002371 39 1 -0.000000622 -0.000003044 0.000000854 40 1 0.000000475 -0.000001846 0.000002055 41 1 0.000000898 -0.000001218 -0.000000610 42 1 -0.000000354 0.000001652 -0.000000487 43 1 0.000003683 -0.000001278 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016559 RMS 0.000004738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011517 RMS 0.000002633 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= -9.71D-09 DEPred=-6.93D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.32D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00064 0.00186 0.00351 0.00958 0.01160 Eigenvalues --- 0.01324 0.01446 0.01547 0.01734 0.01786 Eigenvalues --- 0.01788 0.01822 0.01868 0.02029 0.02078 Eigenvalues --- 0.02095 0.02144 0.02145 0.02151 0.02179 Eigenvalues --- 0.02182 0.02204 0.02206 0.02214 0.02345 Eigenvalues --- 0.02387 0.02404 0.02493 0.02520 0.02541 Eigenvalues --- 0.02624 0.02953 0.03432 0.04580 0.04703 Eigenvalues --- 0.05747 0.05922 0.06200 0.06706 0.06999 Eigenvalues --- 0.08417 0.08886 0.09212 0.11017 0.12756 Eigenvalues --- 0.12871 0.15249 0.15815 0.15975 0.15993 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16190 Eigenvalues --- 0.16472 0.17519 0.18035 0.20349 0.21183 Eigenvalues --- 0.22017 0.22388 0.22786 0.23158 0.23667 Eigenvalues --- 0.23805 0.24171 0.24303 0.24655 0.24760 Eigenvalues --- 0.24993 0.25151 0.26002 0.26371 0.27651 Eigenvalues --- 0.29705 0.30238 0.30742 0.31110 0.33094 Eigenvalues --- 0.33393 0.34308 0.34377 0.34809 0.34946 Eigenvalues --- 0.35047 0.35221 0.35250 0.35300 0.35407 Eigenvalues --- 0.35438 0.35557 0.35633 0.35758 0.35880 Eigenvalues --- 0.35968 0.36090 0.38974 0.40150 0.41918 Eigenvalues --- 0.42503 0.44046 0.45748 0.46409 0.46532 Eigenvalues --- 0.47621 0.48001 0.48371 0.48880 0.50330 Eigenvalues --- 0.51454 0.51564 0.52087 0.52753 0.54843 Eigenvalues --- 0.55536 0.56563 0.58305 0.59398 0.62944 Eigenvalues --- 0.64286 0.83471 1.31528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.38850608D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.61277 -1.61277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104281 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29525 -0.00000 0.00003 -0.00002 0.00001 3.29526 R2 3.23923 0.00000 -0.00002 0.00001 -0.00001 3.23922 R3 2.53547 0.00001 0.00000 0.00000 0.00000 2.53547 R4 2.54996 -0.00000 -0.00001 0.00001 -0.00000 2.54996 R5 1.84800 0.00001 -0.00005 0.00003 -0.00001 1.84799 R6 2.60646 -0.00000 0.00003 -0.00002 0.00001 2.60647 R7 2.56099 -0.00001 0.00003 -0.00002 0.00001 2.56100 R8 2.49847 0.00000 0.00001 -0.00001 0.00000 2.49847 R9 2.55188 0.00000 -0.00002 0.00001 -0.00001 2.55187 R10 2.49606 0.00000 -0.00001 0.00001 -0.00001 2.49605 R11 2.53420 -0.00000 -0.00001 0.00001 -0.00000 2.53420 R12 2.74933 -0.00000 0.00000 -0.00001 -0.00000 2.74933 R13 2.45751 -0.00000 -0.00000 -0.00000 -0.00000 2.45751 R14 2.60369 -0.00000 -0.00000 0.00000 -0.00000 2.60369 R15 2.18832 -0.00001 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R18 2.86572 -0.00001 -0.00000 0.00000 0.00000 2.86572 R19 2.05423 0.00000 -0.00000 -0.00000 -0.00000 2.05423 R20 2.06611 0.00000 -0.00000 0.00000 0.00000 2.06611 R21 2.94856 0.00000 -0.00005 0.00004 -0.00001 2.94854 R22 2.77791 0.00000 -0.00001 0.00000 -0.00001 2.77790 R23 2.80021 0.00000 -0.00002 0.00000 -0.00002 2.80020 R24 2.78181 0.00001 -0.00002 0.00001 -0.00001 2.78180 R25 2.98027 -0.00000 0.00008 -0.00002 0.00005 2.98032 R26 2.54464 -0.00000 -0.00001 0.00000 -0.00000 2.54463 R27 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R28 2.74631 -0.00000 -0.00000 -0.00001 -0.00001 2.74630 R29 2.54312 -0.00001 0.00003 -0.00001 0.00002 2.54315 R30 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R31 2.51796 -0.00001 0.00003 -0.00001 0.00002 2.51798 R32 2.79256 0.00000 -0.00001 0.00000 -0.00001 2.79255 R33 2.05128 0.00000 -0.00000 0.00000 0.00000 2.05128 R34 2.58547 -0.00000 0.00000 -0.00000 0.00000 2.58548 R35 2.04116 0.00000 -0.00001 0.00000 -0.00000 2.04115 R36 2.78762 -0.00000 0.00001 -0.00000 0.00001 2.78763 R37 2.64816 -0.00000 0.00000 -0.00000 0.00000 2.64816 R38 2.64698 -0.00001 -0.00001 0.00000 -0.00001 2.64698 R39 2.61855 -0.00000 0.00001 -0.00001 0.00000 2.61856 R40 2.04945 0.00000 -0.00001 0.00001 -0.00000 2.04944 R41 2.64598 -0.00000 -0.00001 0.00000 -0.00001 2.64597 R42 2.04858 0.00000 -0.00001 0.00000 -0.00000 2.04857 R43 2.64378 -0.00000 -0.00000 -0.00000 -0.00001 2.64378 R44 2.71742 0.00001 0.00001 -0.00000 0.00001 2.71743 R45 2.62076 0.00000 0.00001 -0.00000 0.00001 2.62077 R46 2.04888 0.00000 -0.00001 0.00000 -0.00000 2.04888 R47 2.04735 0.00000 -0.00000 0.00000 -0.00000 2.04735 A1 1.55360 0.00000 -0.00003 0.00002 -0.00001 1.55359 A2 1.87029 0.00000 0.00001 0.00000 0.00001 1.87030 A3 1.79472 0.00001 -0.00007 0.00004 -0.00002 1.79470 A4 1.79490 0.00000 -0.00002 0.00001 -0.00001 1.79489 A5 1.91210 0.00000 0.00000 -0.00000 0.00000 1.91211 A6 2.09735 0.00000 -0.00000 -0.00001 -0.00001 2.09734 A7 2.27371 -0.00000 0.00000 0.00001 0.00001 2.27372 A8 1.94942 0.00000 0.00000 0.00001 0.00001 1.94943 A9 1.99872 -0.00001 0.00005 -0.00003 0.00002 1.99874 A10 2.15951 0.00000 -0.00004 0.00002 -0.00002 2.15949 A11 2.12495 0.00001 -0.00001 0.00001 -0.00000 2.12495 A12 1.92431 -0.00001 0.00004 -0.00003 0.00001 1.92432 A13 2.21691 -0.00000 -0.00000 -0.00000 -0.00000 2.21690 A14 2.14196 0.00001 -0.00004 0.00003 -0.00001 2.14195 A15 1.92433 -0.00001 0.00000 0.00001 0.00001 1.92434 A16 1.88808 0.00000 0.00001 -0.00000 0.00000 1.88809 A17 1.90404 0.00000 -0.00001 -0.00001 -0.00001 1.90402 A18 1.96290 0.00000 -0.00000 0.00001 0.00000 1.96290 A19 1.87335 0.00000 0.00000 -0.00000 0.00000 1.87335 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97947 -0.00000 -0.00002 0.00001 -0.00001 1.97945 A22 2.00613 -0.00000 0.00001 -0.00002 -0.00001 2.00613 A23 2.00178 0.00000 -0.00003 0.00001 -0.00002 2.00175 A24 2.11759 0.00001 -0.00002 0.00002 0.00000 2.11759 A25 2.10820 0.00000 0.00005 -0.00001 0.00003 2.10823 A26 2.03236 -0.00000 0.00007 -0.00004 0.00003 2.03239 A27 2.14726 0.00000 0.00002 0.00000 0.00002 2.14728 A28 1.94712 0.00000 0.00002 0.00000 0.00002 1.94714 A29 2.07690 -0.00000 -0.00002 0.00001 -0.00001 2.07689 A30 2.10628 0.00000 -0.00009 0.00003 -0.00006 2.10622 A31 2.10022 -0.00000 -0.00000 -0.00001 -0.00001 2.10021 A32 2.08538 0.00000 -0.00002 0.00001 -0.00000 2.08537 A33 2.09750 0.00000 0.00002 -0.00001 0.00001 2.09751 A34 2.10983 -0.00000 -0.00001 0.00000 -0.00001 2.10982 A35 2.07432 0.00000 0.00002 -0.00001 0.00001 2.07433 A36 2.08152 0.00000 -0.00002 0.00002 -0.00000 2.08152 A37 2.01656 -0.00000 0.00006 -0.00001 0.00005 2.01661 A38 2.06561 0.00000 -0.00002 0.00001 -0.00002 2.06559 A39 2.18129 -0.00000 -0.00004 0.00001 -0.00003 2.18126 A40 2.15484 0.00001 -0.00010 0.00003 -0.00007 2.15477 A41 2.06090 0.00001 -0.00004 0.00002 -0.00002 2.06088 A42 2.12965 0.00000 -0.00001 -0.00001 -0.00002 2.12963 A43 2.08392 -0.00001 0.00006 -0.00002 0.00004 2.08396 A44 2.18387 -0.00000 0.00003 -0.00002 0.00001 2.18388 A45 2.03220 0.00000 0.00001 0.00000 0.00001 2.03221 A46 2.12949 -0.00000 -0.00006 0.00003 -0.00003 2.12946 A47 1.93528 0.00000 -0.00004 0.00001 -0.00003 1.93525 A48 1.94898 0.00000 0.00004 -0.00001 0.00002 1.94900 A49 1.99292 -0.00000 0.00001 -0.00001 0.00000 1.99292 A50 2.19248 0.00000 -0.00001 0.00000 -0.00000 2.19248 A51 2.09771 -0.00000 -0.00001 0.00001 0.00000 2.09771 A52 1.93205 -0.00000 0.00004 -0.00002 0.00002 1.93207 A53 2.10077 -0.00000 -0.00004 0.00001 -0.00004 2.10073 A54 2.25036 0.00000 0.00000 0.00001 0.00002 2.25038 A55 1.99671 -0.00000 -0.00003 0.00000 -0.00002 1.99669 A56 2.07855 -0.00000 -0.00001 0.00000 -0.00001 2.07854 A57 2.20790 0.00000 0.00003 -0.00000 0.00003 2.20793 A58 2.11637 0.00000 0.00002 0.00000 0.00002 2.11639 A59 2.08744 -0.00000 0.00000 -0.00000 0.00000 2.08744 A60 2.07937 -0.00000 -0.00002 -0.00000 -0.00002 2.07935 A61 2.10650 0.00000 0.00001 0.00000 0.00001 2.10651 A62 2.10085 -0.00000 0.00003 -0.00001 0.00002 2.10087 A63 2.07581 0.00000 -0.00004 0.00001 -0.00003 2.07578 A64 2.08709 0.00000 -0.00000 0.00001 0.00000 2.08710 A65 2.10238 0.00000 -0.00001 0.00001 -0.00000 2.10238 A66 2.09370 -0.00000 0.00001 -0.00001 0.00000 2.09370 A67 2.10002 -0.00000 0.00000 -0.00001 -0.00001 2.10001 A68 2.09090 0.00000 -0.00000 0.00001 0.00000 2.09090 A69 2.09226 0.00000 0.00000 0.00001 0.00001 2.09227 A70 2.08737 0.00000 -0.00001 0.00001 0.00000 2.08737 A71 2.09323 -0.00000 0.00001 -0.00001 0.00000 2.09323 A72 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 2.10600 -0.00000 0.00002 -0.00001 0.00001 2.10601 A74 2.07827 -0.00000 -0.00000 -0.00000 -0.00001 2.07827 A75 2.09891 0.00000 -0.00002 0.00001 -0.00001 2.09891 A76 3.14167 -0.00000 0.00008 -0.00005 0.00003 3.14170 A77 3.14157 -0.00000 -0.00005 0.00002 -0.00002 3.14155 D1 0.00877 0.00000 -0.00002 0.00004 0.00001 0.00878 D2 3.13776 0.00000 0.00000 0.00003 0.00003 3.13779 D3 -0.00984 -0.00000 0.00006 -0.00004 0.00002 -0.00983 D4 3.12813 0.00000 0.00018 0.00000 0.00018 3.12831 D5 -0.89707 -0.00000 -0.00004 0.00011 0.00007 -0.89700 D6 1.64624 0.00000 -0.00009 0.00013 0.00004 1.64628 D7 2.86584 -0.00000 -0.00004 0.00011 0.00006 2.86590 D8 -0.00683 0.00000 -0.00005 0.00013 0.00008 -0.00675 D9 3.13452 -0.00000 0.00001 -0.00002 -0.00001 3.13451 D10 0.00561 -0.00000 -0.00001 -0.00004 -0.00005 0.00556 D11 -3.13101 0.00000 0.00003 -0.00004 -0.00002 -3.13102 D12 -0.00128 0.00000 -0.00010 0.00013 0.00003 -0.00125 D13 3.13388 0.00000 0.00002 0.00001 0.00003 3.13391 D14 0.00512 -0.00000 0.00009 -0.00017 -0.00007 0.00505 D15 -3.13623 -0.00000 0.00003 -0.00001 0.00002 -3.13622 D16 -0.00291 -0.00000 0.00007 -0.00006 0.00001 -0.00290 D17 3.13396 -0.00000 0.00003 -0.00006 -0.00002 3.13394 D18 -3.13722 0.00000 -0.00006 0.00008 0.00002 -3.13720 D19 -0.00035 -0.00000 -0.00010 0.00008 -0.00002 -0.00036 D20 -0.82954 0.00000 -0.00012 -0.00005 -0.00017 -0.82971 D21 -2.98260 0.00000 -0.00012 -0.00006 -0.00018 -2.98278 D22 1.22357 0.00000 -0.00012 -0.00005 -0.00017 1.22340 D23 2.30411 0.00000 0.00002 -0.00020 -0.00018 2.30393 D24 0.15105 0.00000 0.00003 -0.00021 -0.00019 0.15087 D25 -1.92596 0.00000 0.00003 -0.00021 -0.00018 -1.92614 D26 -0.00506 -0.00000 -0.00002 -0.00003 -0.00004 -0.00510 D27 -3.13480 -0.00000 -0.00004 -0.00002 -0.00006 -3.13486 D28 -0.00286 0.00000 0.00006 -0.00000 0.00006 -0.00280 D29 -3.13767 -0.00000 0.00001 -0.00001 0.00001 -3.13766 D30 1.20696 -0.00000 0.00012 -0.00008 0.00004 1.20700 D31 -1.29380 -0.00000 0.00017 -0.00009 0.00007 -1.29373 D32 -2.59786 -0.00000 0.00010 -0.00007 0.00003 -2.59783 D33 -2.96737 -0.00000 0.00013 -0.00007 0.00006 -2.96731 D34 0.81505 -0.00000 0.00017 -0.00009 0.00009 0.81514 D35 -0.48900 -0.00000 0.00010 -0.00007 0.00004 -0.48896 D36 -0.86501 -0.00000 0.00013 -0.00007 0.00006 -0.86495 D37 2.91741 0.00000 0.00017 -0.00009 0.00009 2.91750 D38 1.61336 0.00000 0.00010 -0.00006 0.00004 1.61340 D39 -0.04072 0.00000 0.00004 -0.00003 0.00001 -0.04071 D40 -2.56071 0.00000 -0.00015 0.00004 -0.00011 -2.56082 D41 2.45103 -0.00000 -0.00002 -0.00001 -0.00002 2.45100 D42 -0.06896 0.00000 -0.00021 0.00007 -0.00014 -0.06910 D43 0.07463 0.00000 -0.00014 0.00008 -0.00006 0.07457 D44 2.66896 0.00000 0.00003 0.00001 0.00004 2.66900 D45 -2.39590 0.00000 -0.00012 0.00007 -0.00004 -2.39594 D46 0.19843 0.00000 0.00005 0.00000 0.00005 0.19848 D47 -2.87167 -0.00000 -0.00013 0.00006 -0.00007 -2.87174 D48 0.28466 0.00000 -0.00014 0.00007 -0.00007 0.28459 D49 -0.28276 -0.00000 0.00004 -0.00000 0.00003 -0.28272 D50 2.87357 -0.00000 0.00003 0.00001 0.00004 2.87361 D51 2.29705 -0.00000 -0.00014 0.00008 -0.00007 2.29698 D52 -0.82981 -0.00000 -0.00015 0.00009 -0.00006 -0.82987 D53 0.06520 -0.00000 0.00003 -0.00002 0.00002 0.06521 D54 3.06818 -0.00000 0.00013 -0.00007 0.00007 3.06825 D55 -2.48124 0.00000 -0.00017 0.00007 -0.00010 -2.48134 D56 0.52175 -0.00000 -0.00007 0.00002 -0.00005 0.52170 D57 1.23288 0.00000 -0.00001 -0.00001 -0.00002 1.23286 D58 -2.04733 -0.00000 0.00009 -0.00005 0.00004 -2.04729 D59 -0.20554 -0.00000 0.00007 -0.00004 0.00002 -0.20552 D60 -2.55814 -0.00000 0.00012 -0.00006 0.00006 -2.55808 D61 2.32216 -0.00000 -0.00010 0.00003 -0.00006 2.32210 D62 -0.03044 -0.00000 -0.00004 0.00001 -0.00003 -0.03047 D63 3.13414 0.00000 0.00004 -0.00002 0.00002 3.13416 D64 -0.20971 -0.00000 -0.00001 0.00001 0.00000 -0.20971 D65 -0.02229 -0.00000 0.00004 -0.00003 0.00002 -0.02228 D66 2.91704 -0.00000 0.00000 -0.00000 0.00000 2.91704 D67 -2.83275 -0.00000 -0.00000 -0.00002 -0.00002 -2.83277 D68 0.51022 0.00000 0.00000 -0.00003 -0.00003 0.51020 D69 0.50696 0.00000 0.00004 -0.00005 -0.00000 0.50696 D70 -2.43325 0.00000 0.00005 -0.00005 -0.00001 -2.43326 D71 -0.27119 0.00000 -0.00010 0.00007 -0.00002 -0.27121 D72 2.65388 0.00000 -0.00010 0.00008 -0.00001 2.65386 D73 2.74475 -0.00000 0.00021 -0.00011 0.00011 2.74486 D74 -0.25257 -0.00000 0.00011 -0.00006 0.00005 -0.25252 D75 -0.11976 0.00000 0.00040 -0.00015 0.00025 -0.11951 D76 3.00853 0.00000 0.00043 -0.00016 0.00027 3.00880 D77 1.19981 0.00000 0.00033 -0.00011 0.00022 1.20002 D78 -1.95509 0.00000 0.00036 -0.00012 0.00024 -1.95485 D79 -2.73618 0.00000 0.00024 -0.00008 0.00016 -2.73602 D80 0.39211 0.00000 0.00027 -0.00009 0.00018 0.39229 D81 0.00941 -0.00000 -0.00008 0.00003 -0.00005 0.00936 D82 -3.13956 0.00000 -0.00003 0.00004 0.00001 -3.13955 D83 -3.12817 -0.00000 -0.00021 -0.00001 -0.00022 -3.12840 D84 0.00604 -0.00000 -0.00016 -0.00001 -0.00017 0.00587 D85 -3.02632 -0.00000 -0.00173 -0.00009 -0.00183 -3.02814 D86 0.11627 -0.00000 -0.00172 -0.00008 -0.00180 0.11447 D87 0.12297 -0.00000 -0.00179 -0.00010 -0.00188 0.12108 D88 -3.01763 -0.00000 -0.00177 -0.00009 -0.00186 -3.01949 D89 -3.13384 -0.00000 -0.00007 0.00000 -0.00007 -3.13392 D90 0.01590 -0.00000 -0.00020 -0.00001 -0.00021 0.01569 D91 0.00676 -0.00000 -0.00009 -0.00001 -0.00010 0.00666 D92 -3.12668 -0.00000 -0.00022 -0.00002 -0.00023 -3.12691 D93 3.13530 0.00000 0.00005 0.00000 0.00005 3.13536 D94 -0.00495 0.00000 0.00005 -0.00000 0.00004 -0.00491 D95 -0.00532 0.00000 0.00007 0.00001 0.00008 -0.00524 D96 3.13761 0.00000 0.00007 0.00000 0.00007 3.13768 D97 -0.00347 0.00000 0.00005 0.00000 0.00005 -0.00342 D98 -3.14109 -0.00000 -0.00002 -0.00000 -0.00002 -3.14111 D99 3.13008 0.00000 0.00017 0.00001 0.00019 3.13027 D100 -0.00753 0.00000 0.00011 0.00001 0.00011 -0.00742 D101 -0.00132 0.00000 0.00001 0.00000 0.00001 -0.00131 D102 -3.14071 -0.00000 -0.00002 -0.00000 -0.00002 -3.14073 D103 3.13632 0.00000 0.00008 0.00001 0.00008 3.13640 D104 -0.00307 0.00000 0.00005 0.00000 0.00005 -0.00303 D105 0.00274 -0.00000 -0.00003 0.00000 -0.00003 0.00271 D106 -3.14016 -0.00000 -0.00002 -0.00000 -0.00002 -3.14018 D107 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14105 D108 -0.00077 0.00000 0.00001 0.00000 0.00001 -0.00076 D109 0.00062 -0.00000 -0.00001 -0.00001 -0.00002 0.00061 D110 3.14086 0.00000 -0.00001 -0.00000 -0.00001 3.14086 D111 -3.13966 -0.00000 -0.00002 -0.00000 -0.00002 -3.13968 D112 0.00058 0.00000 -0.00002 0.00000 -0.00001 0.00057 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006052 0.000006 NO RMS Displacement 0.001043 0.000004 NO Predicted change in Energy=-6.942542D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.626837 5.308196 7.289365 2 9 0 -1.110739 7.935774 3.832942 3 9 0 3.894145 9.618637 3.881910 4 8 0 3.107914 5.625411 4.902480 5 1 0 3.252846 5.387496 3.965087 6 7 0 5.265332 7.449168 0.954305 7 7 0 4.353229 6.047294 2.460909 8 7 0 4.953462 7.083112 3.085697 9 7 0 2.051174 7.543041 8.479116 10 7 0 -0.380702 9.406054 15.453337 11 6 0 4.563576 6.312812 1.184230 12 6 0 5.488756 7.908071 2.173946 13 6 0 4.937313 7.169711 4.537910 14 6 0 3.535441 6.926928 5.062798 15 6 0 2.418890 8.008026 4.924659 16 6 0 1.062047 7.516247 4.588711 17 6 0 0.118808 8.370425 4.148358 18 6 0 0.351357 9.801141 4.253206 19 6 0 1.640214 10.184889 4.201290 20 6 0 2.663353 9.346884 4.363703 21 6 0 3.070019 7.578751 6.295445 22 6 0 2.287477 6.920339 7.362160 23 6 0 0.992248 5.528936 8.866316 24 6 0 1.316922 6.767159 9.349318 25 6 0 0.951619 7.318208 10.668014 26 6 0 0.324428 6.525828 11.638857 27 6 0 -0.021772 7.058010 12.870539 28 6 0 0.262438 8.400696 13.147933 29 6 0 0.893303 9.201636 12.189925 30 6 0 1.233740 8.658800 10.959970 31 6 0 -0.093822 8.957524 14.424987 32 1 0 4.197741 5.664829 0.401019 33 1 0 6.015776 8.812170 2.442357 34 1 0 0.829903 6.465776 4.713067 35 1 0 -0.478035 10.438995 4.553538 36 1 0 3.698456 8.370937 6.690163 37 1 0 0.420610 4.744136 9.339607 38 1 0 0.108982 5.481865 11.439090 39 1 0 -0.506439 6.441421 13.618937 40 1 0 1.111585 10.240203 12.411890 41 1 0 1.721964 9.269504 10.209998 42 1 0 5.324985 8.144190 4.823885 43 1 0 5.579618 6.386769 4.950024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132772 0.000000 3 F 5.944018 5.280463 0.000000 4 O 2.826913 4.927344 4.195900 0.000000 5 H 3.701488 5.054904 4.280273 0.977913 0.000000 6 N 7.612844 7.012675 3.893279 4.854753 4.167181 7 N 5.594056 5.941698 3.870981 2.773096 1.977050 8 N 5.646909 6.169273 2.860943 2.971807 2.557447 9 N 2.567120 5.633726 5.370191 4.193606 5.144594 10 N 9.352706 11.735769 12.337644 11.738156 12.701629 11 C 6.848822 6.468966 4.319038 4.051771 3.210512 12 C 6.916739 6.804877 2.895851 4.280635 3.815859 13 C 4.689882 6.136999 2.741491 2.421668 2.518302 14 C 3.349726 4.910937 2.961159 1.379285 1.911722 15 C 3.675359 3.695314 2.420284 2.480343 2.912634 16 C 3.533837 2.338416 3.597276 2.803440 3.117705 17 C 4.638676 1.341713 3.985248 4.127778 4.330548 18 C 5.570607 2.407061 3.566864 5.045481 5.289793 19 C 5.772220 3.572386 2.345816 4.840935 5.066691 20 C 5.093610 4.064075 1.349380 3.786460 4.022829 21 C 2.868113 4.865195 3.265804 2.399443 3.203996 22 C 1.743775 5.003435 4.687680 2.898272 3.849889 23 C 1.714119 5.962405 7.070429 4.494146 5.399292 24 C 2.543232 6.139186 6.683229 4.928043 5.885678 25 C 3.988903 7.166096 7.746074 6.384087 7.345239 26 C 4.700742 8.061015 9.081772 7.344203 8.292055 27 C 6.076946 9.145189 10.133444 8.679703 9.634356 28 C 6.763724 9.427132 10.026558 9.153493 10.116648 29 C 6.301781 8.686643 8.843193 8.414318 9.368194 30 C 4.985420 7.537498 7.622203 7.029023 7.981641 31 C 8.197278 10.689692 11.291477 10.584528 11.547935 32 H 7.361117 6.716788 5.276492 4.631676 3.697610 33 H 7.418498 7.313618 2.687753 4.966216 4.656273 34 H 2.934690 2.588746 4.474476 2.435451 2.755506 35 H 6.183877 2.680614 4.498892 6.012602 6.307408 36 H 3.745802 5.610832 3.079178 3.329033 4.065159 37 H 2.444717 6.546369 8.100165 5.261782 6.109086 38 H 4.422021 8.084732 9.410171 7.193155 8.108854 39 H 6.774847 9.917861 11.147625 9.471327 10.413443 40 H 7.129547 9.156827 8.993862 9.037304 9.974078 41 H 4.922511 7.104217 6.699625 6.585592 7.510825 42 H 5.272358 6.514902 2.260225 3.356461 3.553963 43 H 4.718084 6.957597 3.798244 2.586745 2.717078 6 7 8 9 10 6 N 0.000000 7 N 2.251008 0.000000 8 N 2.184970 1.350392 0.000000 9 N 8.183056 6.614796 6.141968 0.000000 10 N 15.682125 14.230059 13.667768 7.617388 0.000000 11 C 1.355224 1.320854 2.088289 7.812873 15.414975 12 C 1.322133 2.198695 1.341040 7.190645 14.595777 13 C 3.609421 2.432058 1.454882 4.899212 12.346217 14 C 4.488315 2.865721 2.438053 3.775430 11.377414 15 C 4.917140 3.695430 3.265165 3.603553 10.983864 16 C 5.557068 4.185360 4.194015 4.014267 11.121736 17 C 6.126777 5.116126 5.114714 4.813945 11.363300 18 C 6.368805 5.772233 5.470843 5.083966 11.230982 19 C 5.582881 5.244909 4.673668 5.044606 11.458589 20 C 4.689949 4.166966 3.464471 4.534891 11.499989 21 C 5.776155 4.323847 3.754397 2.409925 9.955577 22 C 7.085753 5.389972 5.042034 1.300457 8.874971 23 C 9.194915 7.252180 7.177898 2.308217 7.765687 24 C 9.302221 7.562244 7.249633 1.377813 6.863290 25 C 10.629272 8.974561 8.576803 2.459847 5.388274 26 C 11.807825 10.034687 9.741409 3.741702 4.831477 27 C 13.042358 11.336780 10.977099 4.880262 3.508987 28 C 13.214345 11.682703 11.179907 5.072770 2.596009 29 C 12.182978 10.796977 10.191172 4.226312 3.509236 30 C 10.854965 9.422590 8.850044 2.840379 4.832718 31 C 14.575835 13.091404 12.552609 6.477280 1.158009 32 H 2.151683 2.100857 3.128919 8.566859 16.171926 33 H 2.152961 3.226290 2.128859 7.332886 14.510453 34 H 5.896472 4.202519 4.475843 4.103064 11.201081 35 H 7.408091 6.856183 6.551157 5.494872 10.949067 36 H 6.017045 4.869767 4.028114 2.568911 9.721329 37 H 10.054940 8.029956 8.070250 3.351575 7.730025 38 H 11.848584 9.946913 9.788368 4.096584 5.635000 39 H 13.954275 12.176752 11.881558 5.845743 3.488536 40 H 12.502789 11.274340 10.569063 4.860475 3.489002 41 H 10.076554 8.795145 8.122718 2.466781 5.650881 42 H 3.931955 3.305289 2.070076 4.943676 12.129816 43 H 4.146473 2.795526 2.086308 5.122633 12.448337 11 12 13 14 15 11 C 0.000000 12 C 2.092928 0.000000 13 C 3.481540 2.537240 0.000000 14 C 4.059247 3.622643 1.516475 0.000000 15 C 4.632951 4.123165 2.682313 1.560302 0.000000 16 C 5.029855 5.057703 3.891060 2.586452 1.481799 17 C 5.725014 5.740071 4.981110 3.820113 2.454456 18 C 6.271350 5.856611 5.294947 4.365195 2.817942 19 C 5.713289 4.909714 4.480566 3.866315 2.422464 20 C 4.788057 3.853326 3.152987 2.665607 1.472065 21 C 5.473375 4.790145 2.596734 1.470003 1.577118 22 C 6.611848 6.175869 3.880748 2.616204 2.672405 23 C 8.507836 8.406347 6.082005 4.784241 4.870098 24 C 8.798627 8.378056 6.034809 4.829244 4.725641 25 C 10.198001 9.647940 7.313412 6.184472 5.967819 26 C 11.283393 10.870391 8.492158 7.329122 7.187777 27 C 12.575792 12.062571 9.697304 8.580896 8.366383 28 C 12.883680 12.164927 9.874324 8.846126 8.510388 29 C 11.955816 11.095554 8.890223 7.934175 7.519057 30 C 10.590399 9.790963 7.561527 6.563066 6.184906 31 C 14.282979 13.503871 11.236676 10.244289 9.872766 32 H 1.080341 3.137216 4.463799 4.874804 5.396128 33 H 3.152548 1.080366 2.872646 4.070984 4.443654 34 H 5.139688 5.498387 4.170974 2.766751 2.224452 35 H 7.334539 6.904391 6.325698 5.357420 3.799936 36 H 5.941347 4.880126 2.758605 2.181754 2.210429 37 H 9.280899 9.329699 7.024266 5.723447 5.842762 38 H 11.211424 10.985050 8.589988 7.381459 7.359007 39 H 13.429204 13.003124 10.612723 9.475232 9.306034 40 H 12.385515 11.376025 9.277051 8.417958 7.921508 41 H 9.913691 8.978883 6.849831 5.938857 5.478306 42 H 4.144970 2.665473 1.087051 2.177447 2.911028 43 H 3.901155 3.166895 1.093340 2.117345 3.552368 16 17 18 19 20 16 C 0.000000 17 C 1.346563 0.000000 18 C 2.416275 1.453279 0.000000 19 C 2.757902 2.368493 1.345775 0.000000 20 C 2.442548 2.733963 2.358788 1.332457 0.000000 21 C 2.636057 3.734485 4.062127 3.636177 2.650151 22 C 3.090114 4.139372 4.659740 4.589917 3.875584 23 C 4.717221 5.576385 6.320068 6.622705 6.135376 24 C 4.825916 5.572784 6.008970 6.187696 5.772712 25 C 6.083530 6.656324 6.904711 7.107078 6.840314 26 C 7.157483 7.717019 8.079371 8.392701 8.145967 27 C 8.365006 8.821487 9.051101 9.364585 9.209511 28 C 8.641869 9.000771 9.004739 9.226269 9.155455 29 C 7.787649 8.121426 7.977758 8.083499 8.025205 30 C 6.475171 6.908277 6.860337 6.940744 6.784392 31 C 10.008279 10.295582 10.216409 10.442093 10.439495 32 H 5.549512 6.164454 6.836891 6.435366 5.622699 33 H 5.552088 6.154658 6.028505 4.911593 3.900799 34 H 1.082979 2.110033 3.400755 3.840615 3.432838 35 H 3.303869 2.190748 1.088554 2.162320 3.331225 36 H 3.478109 4.390291 4.380333 3.704224 2.726963 37 H 5.537784 6.339568 7.172836 7.582317 7.139664 38 H 7.209351 7.842107 8.387599 8.766348 8.457203 39 H 9.228238 9.685239 9.987014 10.359235 10.205324 40 H 8.283992 8.530395 8.205781 8.227786 8.244956 41 H 5.925223 6.334188 6.135518 6.078585 5.922108 42 H 4.315351 5.254693 5.273342 4.257889 2.956777 43 H 4.670622 5.864981 6.283168 5.523153 4.196506 21 22 23 24 25 21 C 0.000000 22 C 1.477755 0.000000 23 C 3.889505 2.424067 0.000000 24 C 3.613608 2.216807 1.368175 0.000000 25 C 4.865682 3.587686 2.539540 1.475148 0.000000 26 C 6.099095 4.722217 3.021053 2.507045 1.401346 27 C 7.284381 5.974431 4.404556 3.778319 2.422046 28 C 7.450818 6.306140 5.206906 4.267301 2.792265 29 C 6.489741 5.518637 4.954281 3.764994 2.422171 30 C 5.127983 4.132414 3.773295 2.485844 1.400720 31 C 8.831781 7.726852 6.620694 5.705289 4.230265 32 H 6.299136 7.326861 9.052894 9.465003 10.894134 33 H 5.004507 6.456292 8.791058 8.600430 9.774408 34 H 2.959858 3.057588 4.260693 4.671493 6.016881 35 H 4.878927 5.283688 6.698542 6.301092 7.012136 36 H 1.085492 2.132294 4.487335 3.913427 4.947389 37 H 4.931666 3.483008 1.080132 2.212712 2.944909 38 H 6.294581 4.841116 2.720578 2.734639 2.162580 39 H 8.229101 6.868958 5.066172 4.654073 3.406263 40 H 6.951955 6.156622 5.897574 4.635034 3.406574 41 H 4.472094 3.734777 4.041017 2.677043 2.147269 42 H 2.751378 4.143321 6.477145 6.200026 7.345912 43 H 3.086919 4.115980 6.092387 6.137512 7.414943 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407547 1.400188 0.000000 29 C 2.790564 2.428113 1.399027 0.000000 30 C 2.416052 2.790898 2.407743 1.386852 0.000000 31 C 3.721640 2.455535 1.438001 2.455506 3.722634 32 H 11.917754 13.237604 13.618200 12.743885 11.368403 33 H 11.054158 12.176865 12.160574 11.018462 9.769397 34 H 6.944471 8.223165 8.672537 7.961932 6.632966 35 H 8.133792 8.989535 8.863780 7.856592 6.865977 36 H 6.267221 7.332184 7.315046 6.229473 4.938516 37 H 2.910366 4.244667 5.281931 5.311974 4.314088 38 H 1.084519 2.133161 3.385744 3.874998 3.404049 39 H 2.148995 1.084059 2.156797 3.408833 3.874932 40 H 3.874762 3.408990 2.155597 1.084221 2.150309 41 H 3.394481 3.874248 3.393598 2.147416 1.083411 42 H 8.606306 9.721946 9.746022 8.661209 7.392878 43 H 8.507458 9.724232 9.976674 9.072001 7.756818 31 32 33 34 35 31 C 0.000000 32 H 15.031002 0.000000 33 H 13.451087 4.168701 0.000000 34 H 10.068936 5.529702 6.128211 0.000000 35 H 9.989389 7.867589 7.019489 4.186003 0.000000 36 H 8.634406 6.864811 4.858859 3.970786 5.126901 37 H 6.624075 9.747448 9.768666 4.953427 7.493027 38 H 4.586601 11.772444 11.265982 6.835730 8.504620 39 H 2.674087 14.051539 13.155823 9.005605 9.907718 40 H 2.674105 13.218147 11.201872 8.578900 8.019982 41 H 4.600059 10.739610 8.887194 6.234815 6.180878 42 H 11.054689 5.194194 2.568086 4.799491 6.246140 43 H 11.338943 4.808765 3.515850 4.756278 7.298829 36 37 38 39 40 36 H 0.000000 37 H 5.560352 0.000000 38 H 6.616900 2.247040 0.000000 39 H 8.331391 4.696048 2.459923 0.000000 40 H 6.551657 6.334282 4.959166 4.301826 0.000000 41 H 4.135600 4.788534 4.296345 4.958295 2.482568 42 H 2.485961 7.483649 8.834908 10.689147 8.928820 43 H 3.240953 6.970082 8.535496 10.592126 9.512713 41 42 43 41 H 0.000000 42 H 6.577104 0.000000 43 H 7.131548 1.780247 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275197 0.0637589 0.0618654 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1637321584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.001560 -0.001081 0.000735 Rot= 1.000000 0.000022 -0.000007 -0.000059 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2151 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1308 249. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320828 A.U. after 6 cycles NFock= 6 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 0.000003438 0.000008233 -0.000002352 2 9 -0.000003634 0.000001010 -0.000001834 3 9 -0.000001878 0.000001670 0.000000446 4 8 0.000001367 0.000009507 0.000006160 5 1 -0.000000596 -0.000002872 -0.000016689 6 7 -0.000004596 -0.000016116 0.000017395 7 7 0.000001983 0.000005545 -0.000000456 8 7 -0.000000198 -0.000003108 0.000005605 9 7 -0.000003501 -0.000004136 -0.000004112 10 7 0.000002046 -0.000009266 -0.000005304 11 6 -0.000007779 0.000004408 -0.000021762 12 6 0.000004078 0.000014786 0.000009064 13 6 -0.000001796 0.000002386 0.000003087 14 6 0.000006068 -0.000007200 -0.000007571 15 6 -0.000006768 0.000004146 0.000019954 16 6 -0.000000340 -0.000006350 -0.000002086 17 6 0.000009322 0.000007576 0.000002733 18 6 0.000002746 0.000006349 -0.000000537 19 6 -0.000008820 -0.000022810 0.000009193 20 6 0.000010269 0.000019785 -0.000012766 21 6 -0.000002202 0.000005408 -0.000006110 22 6 -0.000001237 -0.000005057 -0.000000029 23 6 -0.000000624 0.000000196 0.000007360 24 6 -0.000000910 -0.000001093 -0.000003578 25 6 0.000000289 -0.000002962 0.000001125 26 6 -0.000001672 0.000003377 0.000004334 27 6 0.000004090 -0.000004591 -0.000010198 28 6 -0.000000179 -0.000002433 0.000002622 29 6 -0.000001217 -0.000010053 -0.000000255 30 6 0.000001168 -0.000000940 0.000001240 31 6 -0.000001514 0.000005561 0.000008645 32 1 -0.000000300 0.000001303 -0.000003453 33 1 0.000000768 0.000004197 -0.000002060 34 1 -0.000001801 0.000000873 0.000000990 35 1 0.000000904 0.000004209 0.000000646 36 1 0.000002425 0.000000107 0.000001336 37 1 -0.000000754 -0.000003487 -0.000001309 38 1 -0.000001277 -0.000004557 -0.000002858 39 1 -0.000000915 -0.000003433 0.000001323 40 1 0.000000638 -0.000000742 0.000002191 41 1 0.000000492 -0.000001498 0.000000049 42 1 -0.000000469 0.000002355 -0.000000475 43 1 0.000002884 -0.000000282 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022810 RMS 0.000006327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017663 RMS 0.000003654 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= -9.06D-09 DEPred=-6.94D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.82D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00036 0.00185 0.00329 0.00950 0.01174 Eigenvalues --- 0.01319 0.01448 0.01544 0.01723 0.01788 Eigenvalues --- 0.01803 0.01841 0.01868 0.02043 0.02078 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02270 0.02383 Eigenvalues --- 0.02389 0.02411 0.02497 0.02521 0.02545 Eigenvalues --- 0.02609 0.02998 0.03430 0.04725 0.05026 Eigenvalues --- 0.05755 0.05923 0.06222 0.06715 0.07081 Eigenvalues --- 0.08477 0.08932 0.09203 0.11061 0.12804 Eigenvalues --- 0.12883 0.15122 0.15812 0.15978 0.15993 Eigenvalues --- 0.16000 0.16004 0.16019 0.16047 0.16071 Eigenvalues --- 0.16493 0.17667 0.17943 0.20369 0.21213 Eigenvalues --- 0.22015 0.22385 0.22760 0.23031 0.23656 Eigenvalues --- 0.23835 0.24148 0.24256 0.24636 0.24794 Eigenvalues --- 0.24990 0.25151 0.25994 0.26387 0.27660 Eigenvalues --- 0.29818 0.30199 0.30811 0.31243 0.33154 Eigenvalues --- 0.33391 0.34367 0.34393 0.34887 0.34948 Eigenvalues --- 0.35073 0.35227 0.35284 0.35305 0.35404 Eigenvalues --- 0.35439 0.35544 0.35652 0.35822 0.35938 Eigenvalues --- 0.35969 0.36110 0.39776 0.40004 0.41909 Eigenvalues --- 0.42503 0.44554 0.45746 0.46465 0.46581 Eigenvalues --- 0.47392 0.47737 0.48206 0.49376 0.50435 Eigenvalues --- 0.50759 0.51720 0.52185 0.52770 0.54790 Eigenvalues --- 0.55646 0.56201 0.58443 0.59641 0.62386 Eigenvalues --- 0.64379 0.82217 1.30426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.65634497D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.29232 -1.29232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00133282 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000126 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 3.29526 -0.00001 0.00001 -0.00001 -0.00000 3.29526 R2 3.23922 0.00000 -0.00002 0.00001 -0.00001 3.23921 R3 2.53547 0.00000 0.00000 0.00000 0.00001 2.53548 R4 2.54996 -0.00000 -0.00000 -0.00000 -0.00000 2.54995 R5 1.84799 0.00002 -0.00002 0.00002 0.00000 1.84799 R6 2.60647 -0.00000 0.00001 -0.00000 0.00001 2.60648 R7 2.56100 -0.00001 0.00001 -0.00001 0.00000 2.56100 R8 2.49847 0.00000 0.00001 -0.00000 0.00000 2.49847 R9 2.55187 0.00001 -0.00001 0.00000 -0.00000 2.55187 R10 2.49605 0.00000 -0.00001 0.00001 -0.00000 2.49605 R11 2.53420 -0.00000 -0.00001 0.00000 -0.00000 2.53419 R12 2.74933 -0.00001 -0.00000 -0.00001 -0.00001 2.74932 R13 2.45751 -0.00000 -0.00001 -0.00000 -0.00001 2.45750 R14 2.60369 0.00000 -0.00000 -0.00000 -0.00000 2.60368 R15 2.18832 -0.00001 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86572 -0.00001 0.00000 -0.00002 -0.00001 2.86571 R19 2.05423 0.00000 -0.00000 0.00001 0.00000 2.05423 R20 2.06611 0.00000 0.00000 0.00000 0.00001 2.06612 R21 2.94854 0.00000 -0.00002 -0.00002 -0.00003 2.94851 R22 2.77790 0.00000 -0.00001 0.00002 0.00000 2.77791 R23 2.80020 0.00000 -0.00002 0.00002 -0.00000 2.80019 R24 2.78180 0.00001 -0.00002 0.00001 -0.00000 2.78180 R25 2.98032 -0.00001 0.00007 -0.00002 0.00005 2.98037 R26 2.54463 0.00000 -0.00000 -0.00000 -0.00000 2.54463 R27 2.04653 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74630 -0.00000 -0.00002 0.00001 -0.00001 2.74629 R29 2.54315 -0.00001 0.00003 -0.00002 0.00001 2.54315 R30 2.05707 0.00000 0.00000 -0.00000 0.00000 2.05707 R31 2.51798 -0.00001 0.00003 -0.00002 0.00001 2.51799 R32 2.79255 0.00000 -0.00001 0.00000 -0.00001 2.79255 R33 2.05128 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58548 -0.00000 0.00000 -0.00000 0.00000 2.58548 R35 2.04115 0.00000 -0.00000 0.00000 -0.00000 2.04115 R36 2.78763 -0.00000 0.00001 -0.00000 0.00001 2.78764 R37 2.64816 -0.00000 0.00000 -0.00000 0.00000 2.64816 R38 2.64698 -0.00000 -0.00001 -0.00000 -0.00001 2.64697 R39 2.61856 -0.00000 0.00001 -0.00001 0.00000 2.61856 R40 2.04944 0.00000 -0.00001 0.00000 -0.00000 2.04944 R41 2.64597 0.00000 -0.00001 0.00000 -0.00001 2.64597 R42 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04858 R43 2.64378 -0.00000 -0.00001 -0.00000 -0.00001 2.64377 R44 2.71743 0.00000 0.00001 0.00000 0.00001 2.71744 R45 2.62077 -0.00000 0.00001 -0.00000 0.00001 2.62078 R46 2.04888 0.00000 -0.00000 0.00000 -0.00000 2.04888 R47 2.04735 0.00000 -0.00000 0.00000 -0.00000 2.04735 A1 1.55359 0.00000 -0.00001 0.00000 -0.00001 1.55358 A2 1.87030 0.00000 0.00001 0.00001 0.00003 1.87033 A3 1.79470 0.00002 -0.00003 0.00002 -0.00001 1.79468 A4 1.79489 0.00001 -0.00001 0.00001 -0.00001 1.79488 A5 1.91211 -0.00000 0.00001 -0.00000 0.00000 1.91211 A6 2.09734 0.00000 -0.00001 0.00001 -0.00001 2.09733 A7 2.27372 -0.00000 0.00001 -0.00000 0.00001 2.27373 A8 1.94943 0.00000 0.00001 0.00000 0.00001 1.94945 A9 1.99874 -0.00001 0.00003 -0.00002 0.00001 1.99875 A10 2.15949 0.00001 -0.00003 0.00001 -0.00002 2.15948 A11 2.12495 0.00001 -0.00000 0.00001 0.00001 2.12496 A12 1.92432 -0.00001 0.00002 -0.00001 0.00001 1.92433 A13 2.21690 0.00000 -0.00000 -0.00001 -0.00001 2.21689 A14 2.14195 0.00001 -0.00001 0.00002 0.00000 2.14195 A15 1.92434 -0.00001 0.00001 -0.00003 -0.00002 1.92432 A16 1.88809 0.00000 0.00001 -0.00000 0.00001 1.88809 A17 1.90402 0.00000 -0.00002 0.00001 -0.00001 1.90401 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87335 0.00000 0.00000 0.00001 0.00002 1.87337 A20 1.91057 -0.00000 -0.00000 0.00001 0.00001 1.91058 A21 1.97945 -0.00000 -0.00002 0.00000 -0.00001 1.97944 A22 2.00613 -0.00000 -0.00001 0.00000 -0.00001 2.00612 A23 2.00175 0.00000 -0.00003 0.00003 -0.00000 2.00175 A24 2.11759 0.00001 0.00000 -0.00001 -0.00000 2.11758 A25 2.10823 0.00000 0.00004 -0.00002 0.00002 2.10825 A26 2.03239 -0.00000 0.00003 0.00001 0.00005 2.03244 A27 2.14728 0.00000 0.00003 -0.00002 0.00001 2.14729 A28 1.94714 0.00000 0.00002 -0.00001 0.00001 1.94715 A29 2.07689 -0.00000 -0.00001 -0.00002 -0.00002 2.07687 A30 2.10622 0.00000 -0.00008 0.00003 -0.00004 2.10618 A31 2.10021 -0.00000 -0.00001 -0.00001 -0.00002 2.10019 A32 2.08537 0.00000 -0.00001 0.00000 -0.00000 2.08537 A33 2.09751 0.00000 0.00002 0.00000 0.00002 2.09753 A34 2.10982 -0.00000 -0.00001 0.00000 -0.00001 2.10982 A35 2.07433 -0.00000 0.00001 -0.00001 0.00000 2.07433 A36 2.08152 0.00000 -0.00000 0.00001 0.00000 2.08152 A37 2.01661 -0.00000 0.00006 -0.00004 0.00002 2.01663 A38 2.06559 0.00000 -0.00002 0.00002 0.00000 2.06559 A39 2.18126 0.00000 -0.00004 0.00001 -0.00002 2.18124 A40 2.15477 0.00002 -0.00009 0.00006 -0.00003 2.15474 A41 2.06088 0.00001 -0.00003 0.00002 -0.00001 2.06087 A42 2.12963 0.00000 -0.00002 0.00002 0.00000 2.12963 A43 2.08396 -0.00001 0.00006 -0.00005 0.00001 2.08397 A44 2.18388 -0.00000 0.00001 -0.00000 0.00001 2.18389 A45 2.03221 0.00000 0.00001 0.00000 0.00002 2.03223 A46 2.12946 -0.00000 -0.00004 -0.00000 -0.00004 2.12942 A47 1.93525 0.00000 -0.00004 0.00002 -0.00002 1.93522 A48 1.94900 0.00000 0.00003 -0.00001 0.00003 1.94902 A49 1.99292 -0.00000 0.00000 -0.00000 0.00000 1.99293 A50 2.19248 0.00000 -0.00000 0.00000 0.00000 2.19248 A51 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A52 1.93207 -0.00000 0.00003 -0.00001 0.00002 1.93210 A53 2.10073 0.00000 -0.00005 -0.00000 -0.00005 2.10068 A54 2.25038 0.00000 0.00002 0.00001 0.00003 2.25040 A55 1.99669 0.00000 -0.00003 0.00000 -0.00003 1.99667 A56 2.07854 -0.00000 -0.00001 -0.00000 -0.00001 2.07853 A57 2.20793 -0.00000 0.00004 -0.00000 0.00004 2.20797 A58 2.11639 0.00000 0.00002 0.00000 0.00002 2.11642 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A60 2.07935 -0.00000 -0.00002 -0.00000 -0.00002 2.07932 A61 2.10651 0.00000 0.00001 0.00000 0.00001 2.10652 A62 2.10087 -0.00000 0.00003 -0.00000 0.00002 2.10089 A63 2.07578 0.00000 -0.00004 0.00000 -0.00003 2.07574 A64 2.08710 0.00000 0.00000 0.00000 0.00001 2.08711 A65 2.10238 0.00000 -0.00001 0.00000 -0.00000 2.10238 A66 2.09370 -0.00000 0.00000 -0.00001 -0.00001 2.09370 A67 2.10001 -0.00000 -0.00001 -0.00001 -0.00002 2.09999 A68 2.09090 0.00000 0.00000 0.00000 0.00001 2.09091 A69 2.09227 0.00000 0.00001 0.00000 0.00001 2.09228 A70 2.08737 0.00000 0.00000 0.00001 0.00001 2.08738 A71 2.09323 -0.00000 0.00000 -0.00001 -0.00001 2.09322 A72 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10258 A73 2.10601 -0.00000 0.00002 -0.00000 0.00001 2.10602 A74 2.07827 0.00000 -0.00001 -0.00000 -0.00001 2.07826 A75 2.09891 0.00000 -0.00001 0.00000 -0.00000 2.09890 A76 3.14170 -0.00000 0.00004 -0.00002 0.00003 3.14173 A77 3.14155 0.00000 -0.00003 0.00004 0.00001 3.14156 D1 0.00878 -0.00000 0.00002 -0.00013 -0.00011 0.00868 D2 3.13779 -0.00000 0.00004 -0.00007 -0.00003 3.13776 D3 -0.00983 0.00000 0.00002 0.00013 0.00015 -0.00967 D4 3.12831 0.00000 0.00023 0.00005 0.00028 3.12859 D5 -0.89700 -0.00000 0.00009 0.00002 0.00011 -0.89690 D6 1.64628 0.00000 0.00006 0.00001 0.00007 1.64635 D7 2.86590 -0.00000 0.00008 0.00001 0.00010 2.86600 D8 -0.00675 -0.00000 0.00010 -0.00018 -0.00007 -0.00682 D9 3.13451 0.00000 -0.00001 0.00001 0.00000 3.13451 D10 0.00556 0.00000 -0.00007 0.00012 0.00005 0.00561 D11 -3.13102 0.00000 -0.00002 0.00007 0.00005 -3.13097 D12 -0.00125 -0.00000 0.00004 -0.00008 -0.00003 -0.00128 D13 3.13391 -0.00000 0.00004 -0.00010 -0.00006 3.13384 D14 0.00505 0.00000 -0.00009 0.00016 0.00007 0.00512 D15 -3.13622 -0.00000 0.00002 -0.00003 -0.00001 -3.13623 D16 -0.00290 -0.00000 0.00002 -0.00003 -0.00001 -0.00291 D17 3.13394 -0.00000 -0.00003 0.00002 -0.00001 3.13392 D18 -3.13720 -0.00000 0.00003 -0.00000 0.00003 -3.13717 D19 -0.00036 0.00000 -0.00002 0.00004 0.00002 -0.00034 D20 -0.82971 0.00000 -0.00022 0.00008 -0.00014 -0.82986 D21 -2.98278 0.00000 -0.00023 0.00010 -0.00014 -2.98291 D22 1.22340 0.00000 -0.00022 0.00008 -0.00014 1.22326 D23 2.30393 0.00000 -0.00023 0.00005 -0.00018 2.30375 D24 0.15087 0.00000 -0.00024 0.00007 -0.00018 0.15069 D25 -1.92614 -0.00000 -0.00023 0.00006 -0.00018 -1.92632 D26 -0.00510 0.00000 -0.00006 0.00009 0.00003 -0.00507 D27 -3.13486 0.00000 -0.00008 0.00004 -0.00004 -3.13490 D28 -0.00280 0.00000 0.00008 0.00002 0.00009 -0.00271 D29 -3.13766 -0.00000 0.00001 -0.00003 -0.00002 -3.13768 D30 1.20700 -0.00000 0.00006 -0.00009 -0.00004 1.20697 D31 -1.29373 -0.00000 0.00010 -0.00009 0.00001 -1.29372 D32 -2.59783 -0.00000 0.00003 -0.00007 -0.00004 -2.59787 D33 -2.96731 -0.00000 0.00007 -0.00011 -0.00004 -2.96735 D34 0.81514 -0.00000 0.00011 -0.00011 0.00000 0.81514 D35 -0.48896 -0.00000 0.00005 -0.00009 -0.00004 -0.48900 D36 -0.86495 -0.00000 0.00007 -0.00010 -0.00002 -0.86497 D37 2.91750 0.00000 0.00011 -0.00009 0.00002 2.91752 D38 1.61340 0.00000 0.00005 -0.00007 -0.00002 1.61338 D39 -0.04071 0.00000 0.00001 0.00005 0.00006 -0.04065 D40 -2.56082 0.00001 -0.00014 0.00009 -0.00005 -2.56087 D41 2.45100 0.00000 -0.00003 0.00005 0.00002 2.45102 D42 -0.06910 0.00000 -0.00018 0.00008 -0.00010 -0.06920 D43 0.07457 0.00000 -0.00008 0.00001 -0.00007 0.07450 D44 2.66900 0.00000 0.00005 -0.00001 0.00004 2.66904 D45 -2.39594 0.00000 -0.00006 -0.00001 -0.00007 -2.39601 D46 0.19848 0.00000 0.00007 -0.00002 0.00005 0.19853 D47 -2.87174 0.00000 -0.00009 -0.00004 -0.00013 -2.87187 D48 0.28459 0.00000 -0.00009 -0.00002 -0.00011 0.28448 D49 -0.28272 -0.00000 0.00004 -0.00008 -0.00003 -0.28276 D50 2.87361 -0.00000 0.00005 -0.00006 -0.00001 2.87360 D51 2.29698 0.00000 -0.00009 -0.00006 -0.00014 2.29684 D52 -0.82987 0.00000 -0.00008 -0.00004 -0.00012 -0.82999 D53 0.06521 -0.00000 0.00002 0.00013 0.00015 0.06536 D54 3.06825 -0.00000 0.00009 0.00006 0.00015 3.06840 D55 -2.48134 0.00000 -0.00013 0.00016 0.00002 -2.48132 D56 0.52170 0.00000 -0.00006 0.00009 0.00002 0.52172 D57 1.23286 0.00000 -0.00002 0.00015 0.00013 1.23299 D58 -2.04729 -0.00000 0.00005 0.00008 0.00013 -2.04716 D59 -0.20552 -0.00000 0.00003 0.00004 0.00006 -0.20545 D60 -2.55808 -0.00000 0.00007 0.00002 0.00010 -2.55798 D61 2.32210 -0.00000 -0.00008 0.00004 -0.00004 2.32206 D62 -0.03047 0.00000 -0.00004 0.00003 -0.00001 -0.03047 D63 3.13416 -0.00000 0.00003 0.00001 0.00004 3.13420 D64 -0.20971 -0.00000 0.00000 0.00002 0.00003 -0.20968 D65 -0.02228 -0.00000 0.00002 -0.00001 0.00002 -0.02226 D66 2.91704 -0.00000 0.00000 0.00000 0.00000 2.91705 D67 -2.83277 0.00000 -0.00003 0.00002 -0.00001 -2.83278 D68 0.51020 0.00000 -0.00003 0.00003 0.00000 0.51020 D69 0.50696 0.00000 -0.00000 0.00001 0.00000 0.50696 D70 -2.43326 0.00000 -0.00001 0.00002 0.00001 -2.43325 D71 -0.27121 0.00000 -0.00003 0.00001 -0.00001 -0.27122 D72 2.65386 0.00000 -0.00002 -0.00000 -0.00002 2.65384 D73 2.74486 -0.00000 0.00014 -0.00013 0.00000 2.74486 D74 -0.25252 -0.00000 0.00006 -0.00006 0.00000 -0.25252 D75 -0.11951 0.00000 0.00032 -0.00004 0.00028 -0.11924 D76 3.00880 0.00000 0.00035 0.00001 0.00036 3.00916 D77 1.20002 0.00000 0.00028 -0.00005 0.00023 1.20025 D78 -1.95485 0.00000 0.00030 0.00001 0.00031 -1.95454 D79 -2.73602 0.00000 0.00020 -0.00003 0.00017 -2.73585 D80 0.39229 0.00000 0.00023 0.00003 0.00026 0.39254 D81 0.00936 -0.00000 -0.00006 -0.00011 -0.00017 0.00919 D82 -3.13955 -0.00000 0.00001 -0.00006 -0.00005 -3.13960 D83 -3.12840 -0.00000 -0.00029 -0.00003 -0.00032 -3.12871 D84 0.00587 0.00000 -0.00022 0.00002 -0.00019 0.00568 D85 -3.02814 -0.00000 -0.00236 -0.00000 -0.00236 -3.03051 D86 0.11447 -0.00000 -0.00233 -0.00001 -0.00234 0.11213 D87 0.12108 -0.00000 -0.00244 -0.00006 -0.00249 0.11859 D88 -3.01949 -0.00000 -0.00240 -0.00006 -0.00246 -3.02196 D89 -3.13392 -0.00000 -0.00009 -0.00001 -0.00010 -3.13402 D90 0.01569 -0.00000 -0.00027 -0.00001 -0.00028 0.01542 D91 0.00666 -0.00000 -0.00012 -0.00001 -0.00013 0.00653 D92 -3.12691 -0.00000 -0.00030 -0.00000 -0.00031 -3.12722 D93 3.13536 0.00000 0.00007 0.00001 0.00008 3.13543 D94 -0.00491 0.00000 0.00006 0.00001 0.00006 -0.00484 D95 -0.00524 0.00000 0.00010 0.00000 0.00011 -0.00513 D96 3.13768 0.00000 0.00009 0.00000 0.00009 3.13778 D97 -0.00342 0.00000 0.00007 0.00000 0.00007 -0.00335 D98 -3.14111 0.00000 -0.00003 0.00000 -0.00002 -3.14113 D99 3.13027 0.00000 0.00024 0.00000 0.00024 3.13051 D100 -0.00742 0.00000 0.00015 0.00000 0.00015 -0.00727 D101 -0.00131 -0.00000 0.00002 -0.00000 0.00002 -0.00129 D102 -3.14073 -0.00000 -0.00003 0.00000 -0.00003 -3.14077 D103 3.13640 0.00000 0.00011 -0.00000 0.00011 3.13651 D104 -0.00303 0.00000 0.00006 0.00000 0.00006 -0.00297 D105 0.00271 -0.00000 -0.00004 -0.00000 -0.00004 0.00267 D106 -3.14018 -0.00000 -0.00003 -0.00000 -0.00003 -3.14021 D107 -3.14105 0.00000 0.00001 -0.00000 0.00001 -3.14104 D108 -0.00076 0.00000 0.00002 -0.00000 0.00002 -0.00074 D109 0.00061 -0.00000 -0.00002 -0.00000 -0.00002 0.00059 D110 3.14086 -0.00000 -0.00001 -0.00000 -0.00001 3.14085 D111 -3.13968 -0.00000 -0.00003 -0.00000 -0.00003 -3.13971 D112 0.00057 0.00000 -0.00002 0.00000 -0.00002 0.00055 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007736 0.000006 NO RMS Displacement 0.001333 0.000004 NO Predicted change in Energy=-8.281776D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.627979 5.307812 7.289708 2 9 0 -1.110941 7.934839 3.833727 3 9 0 3.893588 9.618785 3.881720 4 8 0 3.108499 5.625415 4.902552 5 1 0 3.253445 5.387457 3.965172 6 7 0 5.264722 7.449523 0.954007 7 7 0 4.353470 6.047366 2.460874 8 7 0 4.953394 7.083468 3.085483 9 7 0 2.051322 7.543045 8.479080 10 7 0 -0.381220 9.406521 15.452932 11 6 0 4.563431 6.312921 1.184140 12 6 0 5.488173 7.908592 2.173583 13 6 0 4.937447 7.170159 4.537688 14 6 0 3.535716 6.927051 5.062780 15 6 0 2.418885 8.007843 4.924718 16 6 0 1.062095 7.515758 4.589010 17 6 0 0.118583 8.369749 4.148887 18 6 0 0.350845 9.800509 4.253738 19 6 0 1.639603 10.184568 4.201564 20 6 0 2.662950 9.346767 4.363751 21 6 0 3.070282 7.578784 6.295472 22 6 0 2.287978 6.920228 7.362268 23 6 0 0.993315 5.528545 8.866624 24 6 0 1.317326 6.767039 9.349384 25 6 0 0.951723 7.318213 10.667950 26 6 0 0.322255 6.526566 11.637917 27 6 0 -0.024081 7.058853 12.869517 28 6 0 0.262206 8.400930 13.147703 29 6 0 0.895256 9.201155 12.190547 30 6 0 1.235836 8.658210 10.960671 31 6 0 -0.094223 8.957873 14.424667 32 1 0 4.197716 5.664751 0.401027 33 1 0 6.014862 8.812932 2.441837 34 1 0 0.830220 6.465227 4.713378 35 1 0 -0.478618 10.438174 4.554279 36 1 0 3.698534 8.371173 6.690081 37 1 0 0.422218 4.743463 9.340098 38 1 0 0.104956 5.483114 11.437498 39 1 0 -0.510532 6.442823 13.617217 40 1 0 1.115118 10.239262 12.413100 41 1 0 1.725737 9.268377 10.211358 42 1 0 5.324908 8.144758 4.823545 43 1 0 5.580023 6.387404 4.949745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.132910 0.000000 3 F 5.944061 5.280463 0.000000 4 O 2.826893 4.927424 4.195887 0.000000 5 H 3.701490 5.055126 4.280290 0.977914 0.000000 6 N 7.612748 7.012660 3.893226 4.854655 4.167069 7 N 5.594004 5.941976 3.871088 2.773046 1.976979 8 N 5.646843 6.169349 2.860946 2.971749 2.557368 9 N 2.567118 5.633180 5.370136 4.193624 5.144612 10 N 9.352782 11.734746 12.337423 11.738204 12.701666 11 C 6.848729 6.469114 4.319070 4.051676 3.210403 12 C 6.916639 6.804784 2.895720 4.280539 3.815747 13 C 4.689832 6.137043 2.741478 2.421655 2.518267 14 C 3.349717 4.910971 2.961150 1.379291 1.911746 15 C 3.675443 3.695303 2.420275 2.480327 2.912669 16 C 3.533981 2.338411 3.597267 2.803476 3.117829 17 C 4.638804 1.341716 3.985239 4.127831 4.330726 18 C 5.570684 2.407063 3.566854 5.045496 5.289933 19 C 5.772306 3.572405 2.345818 4.840963 5.066818 20 C 5.093677 4.064077 1.349377 3.786460 4.022895 21 C 2.868111 4.865141 3.265829 2.399446 3.204024 22 C 1.743775 5.003267 4.687687 2.898275 3.849906 23 C 1.714114 5.962231 7.070425 4.494136 5.399290 24 C 2.543248 6.138624 6.683182 4.928075 5.885706 25 C 3.988929 7.165292 7.745975 6.384126 7.345269 26 C 4.700766 8.058702 9.081566 7.344412 8.292194 27 C 6.076982 9.142981 10.133206 8.679881 9.634475 28 C 6.763788 9.426183 10.026393 9.153546 10.116691 29 C 6.301843 8.687049 8.843134 8.414228 9.368145 30 C 4.985471 7.538167 7.622198 7.028907 7.981579 31 C 8.197351 10.688701 11.291288 10.584583 11.547978 32 H 7.361038 6.717036 5.276561 4.631594 3.697522 33 H 7.418387 7.313377 2.687465 4.966118 4.656163 34 H 2.934878 2.588755 4.474461 2.435493 2.755616 35 H 6.183926 2.680618 4.498880 6.012600 6.307542 36 H 3.745788 5.610722 3.079200 3.329053 4.065194 37 H 2.444678 6.546417 8.100189 5.261726 6.109043 38 H 4.422046 8.081255 9.409957 7.193542 8.109118 39 H 6.774870 9.914801 11.147328 9.471586 10.413612 40 H 7.129613 9.158130 8.993850 9.037118 9.973964 41 H 4.922567 7.106282 6.699752 6.585334 7.510677 42 H 5.272334 6.514904 2.260192 3.356457 3.553938 43 H 4.718007 6.957662 3.798232 2.586751 2.717029 6 7 8 9 10 6 N 0.000000 7 N 2.251016 0.000000 8 N 2.184975 1.350389 0.000000 9 N 8.182996 6.614812 6.141996 0.000000 10 N 15.682007 14.230066 13.667790 7.617376 0.000000 11 C 1.355225 1.320853 2.088282 7.812814 15.414875 12 C 1.322135 2.198693 1.341037 7.190610 14.595708 13 C 3.609422 2.432047 1.454878 4.899320 12.346339 14 C 4.488258 2.865743 2.438028 3.775444 11.377408 15 C 4.917017 3.695486 3.265117 3.603420 10.983633 16 C 5.556951 4.185485 4.194004 4.013971 11.121284 17 C 6.126731 5.116359 5.114758 4.813470 11.362488 18 C 6.368795 5.772473 5.470885 5.083433 11.230009 19 C 5.582883 5.245142 4.673721 5.044235 11.457852 20 C 4.689895 4.167115 3.464481 4.534692 11.499586 21 C 5.776117 4.323882 3.754394 2.409917 9.955529 22 C 7.085688 5.389972 5.042021 1.300453 8.874972 23 C 9.194813 7.252134 7.177854 2.308197 7.765790 24 C 9.302154 7.562252 7.249659 1.377811 6.863325 25 C 10.629200 8.974577 8.576845 2.459841 5.388304 26 C 11.807869 10.034862 9.741751 3.741811 4.831496 27 C 13.042371 11.336926 10.977393 4.880335 3.509006 28 C 13.214257 11.682723 11.179947 5.072765 2.596014 29 C 12.182786 10.796858 10.190940 4.226204 3.509234 30 C 10.854777 9.422457 8.849782 2.840230 4.832726 31 C 14.575737 13.091423 12.552646 6.477276 1.158007 32 H 2.151674 2.100863 3.128916 8.566793 16.171807 33 H 2.152959 3.226289 2.128859 7.332842 14.510370 34 H 5.896313 4.202579 4.475804 4.102840 11.200751 35 H 7.408100 6.856428 6.551195 5.494218 10.947805 36 H 6.017054 4.869827 4.028149 2.568973 9.721311 37 H 10.054807 8.029859 8.070154 3.351565 7.730223 38 H 11.848778 9.947262 9.789005 4.096815 5.634998 39 H 13.954351 12.176982 11.882017 5.845856 3.488563 40 H 12.502507 11.274117 10.568625 4.860306 3.488992 41 H 10.076269 8.794878 8.122172 2.466488 5.650881 42 H 3.931959 3.305292 2.070077 4.943821 12.129955 43 H 4.146497 2.795449 2.086299 5.122835 12.448631 11 12 13 14 15 11 C 0.000000 12 C 2.092919 0.000000 13 C 3.481527 2.537238 0.000000 14 C 4.059213 3.622565 1.516467 0.000000 15 C 4.632900 4.123000 2.682287 1.560284 0.000000 16 C 5.029842 5.057546 3.891070 2.586472 1.481798 17 C 5.725116 5.739947 4.981128 3.820129 2.454441 18 C 6.271490 5.856495 5.294930 4.365171 2.817917 19 C 5.713429 4.909610 4.480560 3.866311 2.422471 20 C 4.788108 3.853190 3.152969 2.665594 1.472063 21 C 5.473356 4.790088 2.596745 1.470005 1.577142 22 C 6.611791 6.175805 3.880773 2.616207 2.672394 23 C 8.507734 8.406258 6.082003 4.784229 4.870091 24 C 8.798558 8.378020 6.034914 4.829267 4.725536 25 C 10.197926 9.647912 7.313551 6.184493 5.967652 26 C 11.283381 10.870618 8.492789 7.329335 7.187286 27 C 12.575759 12.062752 9.697861 8.581064 8.365912 28 C 12.883601 12.164886 9.874464 8.846139 8.510186 29 C 11.955685 11.095277 8.889910 7.934017 7.519156 30 C 10.590271 9.790670 7.561146 6.562887 6.185088 31 C 14.282895 13.503822 11.236813 10.244297 9.872553 32 H 1.080342 3.137206 4.463791 4.874791 5.396119 33 H 3.152540 1.080366 2.872650 4.070879 4.443413 34 H 5.139609 5.498216 4.170984 2.766780 2.224451 35 H 7.334699 6.904281 6.325658 5.357372 3.799902 36 H 5.941367 4.880117 2.758647 2.181767 2.210434 37 H 9.280760 9.329570 7.024193 5.723406 5.842811 38 H 11.211509 10.985540 8.591069 7.381876 7.358317 39 H 13.429200 13.003450 10.613545 9.475494 9.305392 40 H 12.385337 11.375559 9.276406 8.417674 7.921800 41 H 9.913521 8.978350 6.848951 5.938491 5.478865 42 H 4.144966 2.665470 1.087052 2.177442 2.911006 43 H 3.901127 3.166943 1.093344 2.117353 3.552357 16 17 18 19 20 16 C 0.000000 17 C 1.346560 0.000000 18 C 2.416272 1.453277 0.000000 19 C 2.757929 2.368511 1.345778 0.000000 20 C 2.442554 2.733959 2.358773 1.332462 0.000000 21 C 2.636058 3.734432 4.062029 3.636125 2.650137 22 C 3.090049 4.139227 4.659556 4.589809 3.875538 23 C 4.717174 5.576257 6.319902 6.622614 6.135337 24 C 4.825648 5.572327 6.008464 6.187359 5.772541 25 C 6.083150 6.655677 6.903982 7.106568 6.840047 26 C 7.156323 7.715205 8.077477 8.391408 8.145298 27 C 8.363930 8.819761 9.049248 9.363297 9.208839 28 C 8.641446 9.000016 9.003849 9.225616 9.155107 29 C 7.787924 8.121745 7.978004 8.083625 8.025252 30 C 6.475605 6.908826 6.860832 6.941061 6.784550 31 C 10.007843 10.294796 10.215475 10.441397 10.439122 32 H 5.549554 6.164641 6.837126 6.435586 5.622805 33 H 5.551839 6.154392 6.028215 4.911305 3.900520 34 H 1.082981 2.110043 3.400761 3.840644 3.432842 35 H 3.303864 2.190746 1.088554 2.162310 3.331203 36 H 3.478081 4.390184 4.380159 3.704094 2.726908 37 H 5.537861 6.339623 7.172857 7.582360 7.139700 38 H 7.207603 7.839432 8.384914 8.764562 8.456301 39 H 9.226748 9.682877 9.984527 10.357522 10.204436 40 H 8.284725 8.531435 8.206815 8.228451 8.245262 41 H 5.926457 6.335932 6.137323 6.079839 5.922754 42 H 4.315348 5.254675 5.273281 4.257835 2.956731 43 H 4.670652 5.865015 6.283153 5.523146 4.196491 21 22 23 24 25 21 C 0.000000 22 C 1.477751 0.000000 23 C 3.889485 2.424050 0.000000 24 C 3.613607 2.216813 1.368176 0.000000 25 C 4.865671 3.587688 2.539570 1.475153 0.000000 26 C 6.099224 4.722310 3.020999 2.507066 1.401346 27 C 7.284468 5.974498 4.404553 3.778342 2.422056 28 C 7.450791 6.306148 5.206991 4.267331 2.792291 29 C 6.489586 5.518567 4.954406 3.765006 2.422181 30 C 5.127810 4.132323 3.773414 2.485844 1.400714 31 C 8.831749 7.726860 6.620791 5.705325 4.230297 32 H 6.299136 7.326813 9.052793 9.464923 10.894040 33 H 5.004416 6.456209 8.790962 8.600391 9.774380 34 H 2.959883 3.057564 4.260684 4.671286 6.016584 35 H 4.878786 5.283445 6.698310 6.300450 7.011205 36 H 1.085493 2.132310 4.487324 3.913475 4.947437 37 H 4.931636 3.482984 1.080131 2.212727 2.944979 38 H 6.294873 4.841320 2.720411 2.734690 2.162592 39 H 8.229252 6.869059 5.066123 4.654094 3.406270 40 H 6.951703 6.156500 5.897727 4.635039 3.406578 41 H 4.471765 3.734599 4.041174 2.677030 2.147257 42 H 2.751406 4.143372 6.477172 6.200164 7.346087 43 H 3.086935 4.116033 6.092410 6.137713 7.415216 26 27 28 29 30 26 C 0.000000 27 C 1.385682 0.000000 28 C 2.407551 1.400185 0.000000 29 C 2.790547 2.428093 1.399021 0.000000 30 C 2.416029 2.790882 2.407749 1.386858 0.000000 31 C 3.721650 2.455542 1.438007 2.455514 3.722650 32 H 11.917618 13.237459 13.618101 12.743829 11.368361 33 H 11.054463 12.177115 12.160526 11.018096 9.769011 34 H 6.943417 8.222215 8.672222 7.962260 6.633429 35 H 8.131421 8.987190 8.862625 7.856865 6.866548 36 H 6.267608 7.332494 7.315061 6.229154 4.938139 37 H 2.910227 4.244644 5.282095 5.312234 4.314334 38 H 1.084518 2.133139 3.385732 3.874982 3.404040 39 H 2.148994 1.084059 2.156792 3.408815 3.874916 40 H 3.874745 3.408972 2.155589 1.084221 2.150313 41 H 3.394460 3.874231 3.393599 2.147418 1.083410 42 H 8.607018 9.722578 9.746189 8.660861 7.392460 43 H 8.508533 9.725204 9.976973 9.071573 7.756272 31 32 33 34 35 31 C 0.000000 32 H 15.030897 0.000000 33 H 13.451028 4.168689 0.000000 34 H 10.068616 5.529661 6.127979 0.000000 35 H 9.988173 7.867856 7.019196 4.186009 0.000000 36 H 8.634410 6.864846 4.858818 3.970794 5.126669 37 H 6.624258 9.747315 9.768534 4.953532 7.493017 38 H 4.586589 11.772313 11.266614 6.834058 8.501287 39 H 2.674091 14.051359 13.156266 9.004248 9.904579 40 H 2.674110 13.218111 11.201250 8.579641 8.021261 41 H 4.600070 10.739618 8.886478 6.235975 6.183053 42 H 11.054849 5.194195 2.568079 4.799498 6.246053 43 H 11.339247 4.808725 3.515946 4.756317 7.298785 36 37 38 39 40 36 H 0.000000 37 H 5.560316 0.000000 38 H 6.617602 2.246513 0.000000 39 H 8.331866 4.695913 2.459887 0.000000 40 H 6.551087 6.334608 4.959150 4.301812 0.000000 41 H 4.134766 4.788851 4.296343 4.958279 2.482568 42 H 2.486024 7.483611 8.836098 10.690071 8.928081 43 H 3.241004 6.969985 8.537273 10.593536 9.511774 41 42 43 41 H 0.000000 42 H 6.576099 0.000000 43 H 7.130224 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275309 0.0637602 0.0618680 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1786600393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.001898 -0.001353 0.000915 Rot= 1.000000 0.000028 -0.000009 -0.000073 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 859. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3134 2947. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2847. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3210 3032. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320829 A.U. after 7 cycles NFock= 7 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 0.000013244 0.000006972 0.000002620 2 9 -0.000001815 0.000003047 -0.000002564 3 9 -0.000000115 0.000004119 -0.000000470 4 8 0.000000120 0.000009339 0.000011160 5 1 -0.000000548 -0.000000201 -0.000016653 6 7 -0.000013812 -0.000013993 0.000023189 7 7 -0.000004158 0.000009146 -0.000005468 8 7 0.000002908 -0.000001383 0.000006091 9 7 0.000001657 -0.000003583 -0.000003994 10 7 0.000000781 -0.000009202 -0.000002604 11 6 0.000001355 -0.000003694 -0.000028099 12 6 0.000009282 0.000017826 0.000006536 13 6 0.000004228 0.000003021 0.000004836 14 6 0.000001823 -0.000015610 -0.000006078 15 6 -0.000005287 0.000009131 0.000024738 16 6 0.000003961 -0.000007284 -0.000001805 17 6 0.000005119 0.000004695 0.000002503 18 6 0.000002630 0.000011740 0.000000916 19 6 -0.000008558 -0.000028994 0.000009836 20 6 0.000006110 0.000019645 -0.000014449 21 6 -0.000003102 0.000007392 -0.000014948 22 6 -0.000007442 -0.000001280 -0.000003907 23 6 -0.000011335 -0.000000441 0.000005941 24 6 0.000002462 -0.000005194 -0.000002112 25 6 -0.000000007 -0.000006407 0.000000774 26 6 -0.000003962 0.000000486 0.000008941 27 6 0.000003537 -0.000010145 -0.000012646 28 6 -0.000001198 0.000000047 0.000006288 29 6 0.000000478 -0.000009121 -0.000004372 30 6 0.000001805 0.000007673 0.000004547 31 6 0.000001440 0.000004675 0.000001185 32 1 -0.000001062 0.000000840 -0.000001915 33 1 0.000001326 0.000002783 -0.000001420 34 1 -0.000001980 0.000001955 0.000001689 35 1 -0.000000230 0.000003243 -0.000000579 36 1 0.000002550 -0.000002200 0.000002089 37 1 -0.000001511 -0.000002388 -0.000001253 38 1 -0.000001265 -0.000003663 -0.000002730 39 1 -0.000000925 -0.000003789 0.000000916 40 1 0.000000798 -0.000000311 0.000001785 41 1 -0.000000099 -0.000001811 0.000001482 42 1 -0.000000142 0.000000960 -0.000000571 43 1 0.000000941 0.000001954 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028994 RMS 0.000007651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022598 RMS 0.000004320 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 22 23 DE= -1.07D-08 DEPred=-8.28D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.98D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00020 0.00170 0.00306 0.00953 0.01144 Eigenvalues --- 0.01328 0.01453 0.01540 0.01723 0.01787 Eigenvalues --- 0.01796 0.01867 0.01869 0.02043 0.02077 Eigenvalues --- 0.02096 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02343 0.02389 Eigenvalues --- 0.02408 0.02487 0.02519 0.02544 0.02591 Eigenvalues --- 0.02964 0.03047 0.03708 0.04777 0.05322 Eigenvalues --- 0.05784 0.05893 0.06405 0.06728 0.07066 Eigenvalues --- 0.08518 0.08989 0.09230 0.11077 0.12730 Eigenvalues --- 0.12942 0.15108 0.15807 0.15929 0.15982 Eigenvalues --- 0.15993 0.16000 0.16005 0.16047 0.16083 Eigenvalues --- 0.16494 0.17736 0.17874 0.20410 0.21280 Eigenvalues --- 0.22005 0.22394 0.22748 0.22928 0.23662 Eigenvalues --- 0.23825 0.24126 0.24260 0.24639 0.24804 Eigenvalues --- 0.24993 0.25177 0.26007 0.26508 0.27825 Eigenvalues --- 0.29861 0.30166 0.30845 0.31427 0.33206 Eigenvalues --- 0.33371 0.34397 0.34468 0.34884 0.34957 Eigenvalues --- 0.35098 0.35228 0.35284 0.35313 0.35394 Eigenvalues --- 0.35440 0.35518 0.35656 0.35851 0.35961 Eigenvalues --- 0.35985 0.36079 0.39245 0.40200 0.41906 Eigenvalues --- 0.42498 0.44533 0.45514 0.45761 0.46555 Eigenvalues --- 0.46760 0.47711 0.48220 0.49026 0.50221 Eigenvalues --- 0.50605 0.51753 0.52047 0.53056 0.54571 Eigenvalues --- 0.55454 0.56529 0.58461 0.60993 0.61937 Eigenvalues --- 0.64586 0.77466 1.29759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.35048306D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.50687 -1.50687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00207256 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000301 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 3.29526 -0.00001 -0.00000 -0.00000 -0.00000 3.29525 R2 3.23921 0.00000 -0.00001 0.00000 -0.00001 3.23920 R3 2.53548 0.00000 0.00001 -0.00000 0.00001 2.53548 R4 2.54995 0.00000 -0.00001 0.00000 -0.00001 2.54995 R5 1.84799 0.00002 0.00000 0.00001 0.00001 1.84800 R6 2.60648 -0.00001 0.00002 -0.00000 0.00001 2.60649 R7 2.56100 -0.00001 0.00000 -0.00001 -0.00001 2.56100 R8 2.49847 0.00000 0.00001 -0.00000 0.00000 2.49848 R9 2.55187 0.00001 -0.00001 0.00001 0.00000 2.55187 R10 2.49605 0.00000 -0.00000 0.00000 0.00000 2.49605 R11 2.53419 -0.00000 -0.00001 0.00000 -0.00000 2.53419 R12 2.74932 -0.00000 -0.00001 0.00001 -0.00000 2.74932 R13 2.45750 -0.00000 -0.00001 -0.00000 -0.00001 2.45749 R14 2.60368 0.00001 -0.00001 0.00000 -0.00000 2.60368 R15 2.18832 -0.00001 -0.00000 -0.00000 -0.00000 2.18831 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00002 0.00001 -0.00001 2.86570 R19 2.05423 -0.00000 0.00000 -0.00000 0.00000 2.05423 R20 2.06612 0.00000 0.00001 -0.00000 0.00001 2.06613 R21 2.94851 0.00001 -0.00005 0.00002 -0.00003 2.94848 R22 2.77791 -0.00000 0.00000 -0.00000 0.00000 2.77791 R23 2.80019 0.00000 -0.00000 0.00000 0.00000 2.80019 R24 2.78180 0.00001 -0.00000 0.00002 0.00001 2.78181 R25 2.98037 -0.00001 0.00007 -0.00002 0.00005 2.98041 R26 2.54463 0.00000 -0.00001 0.00000 -0.00000 2.54463 R27 2.04654 -0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74629 -0.00000 -0.00001 -0.00000 -0.00001 2.74628 R29 2.54315 -0.00001 0.00001 -0.00001 -0.00000 2.54315 R30 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R31 2.51799 -0.00001 0.00001 -0.00001 0.00000 2.51799 R32 2.79255 0.00000 -0.00001 0.00001 -0.00000 2.79254 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58548 -0.00000 0.00000 -0.00000 0.00000 2.58548 R35 2.04115 0.00000 -0.00000 0.00000 -0.00000 2.04115 R36 2.78764 0.00000 0.00001 0.00000 0.00001 2.78765 R37 2.64816 0.00000 0.00000 0.00000 0.00000 2.64816 R38 2.64697 0.00001 -0.00002 0.00001 -0.00001 2.64696 R39 2.61856 -0.00001 0.00000 -0.00001 -0.00001 2.61855 R40 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R41 2.64597 0.00001 -0.00001 0.00000 -0.00000 2.64596 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64377 -0.00000 -0.00002 0.00000 -0.00001 2.64375 R44 2.71744 -0.00000 0.00002 -0.00000 0.00001 2.71745 R45 2.62078 -0.00001 0.00002 -0.00001 0.00001 2.62079 R46 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R47 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.55358 0.00001 -0.00002 0.00001 -0.00001 1.55357 A2 1.87033 -0.00000 0.00004 -0.00003 0.00001 1.87035 A3 1.79468 0.00002 -0.00002 0.00002 0.00000 1.79469 A4 1.79488 0.00001 -0.00001 0.00002 0.00001 1.79489 A5 1.91211 -0.00000 0.00000 -0.00001 -0.00001 1.91210 A6 2.09733 0.00000 -0.00001 0.00002 0.00001 2.09734 A7 2.27373 -0.00000 0.00001 -0.00001 -0.00000 2.27372 A8 1.94945 0.00000 0.00002 0.00000 0.00002 1.94947 A9 1.99875 -0.00002 0.00002 -0.00002 -0.00001 1.99874 A10 2.15948 0.00001 -0.00003 0.00002 -0.00001 2.15946 A11 2.12496 0.00001 0.00001 0.00001 0.00002 2.12498 A12 1.92433 -0.00001 0.00001 -0.00001 0.00000 1.92433 A13 2.21689 0.00000 -0.00001 -0.00000 -0.00001 2.21688 A14 2.14195 0.00001 0.00000 0.00001 0.00001 2.14196 A15 1.92432 -0.00001 -0.00003 0.00002 -0.00001 1.92431 A16 1.88809 0.00000 0.00001 -0.00001 0.00000 1.88809 A17 1.90401 0.00000 -0.00002 0.00000 -0.00001 1.90400 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87337 0.00000 0.00003 -0.00001 0.00002 1.87339 A20 1.91058 -0.00000 0.00001 -0.00001 0.00000 1.91058 A21 1.97944 -0.00000 -0.00002 -0.00001 -0.00003 1.97941 A22 2.00612 -0.00000 -0.00001 0.00000 -0.00001 2.00611 A23 2.00175 0.00000 -0.00001 -0.00000 -0.00001 2.00174 A24 2.11758 0.00001 -0.00001 0.00003 0.00003 2.11761 A25 2.10825 0.00000 0.00003 -0.00001 0.00002 2.10827 A26 2.03244 -0.00000 0.00007 -0.00003 0.00004 2.03248 A27 2.14729 0.00000 0.00001 0.00002 0.00003 2.14732 A28 1.94715 -0.00000 0.00002 -0.00001 0.00001 1.94715 A29 2.07687 -0.00000 -0.00004 -0.00001 -0.00005 2.07682 A30 2.10618 0.00000 -0.00007 0.00003 -0.00004 2.10614 A31 2.10019 -0.00000 -0.00002 0.00001 -0.00002 2.10018 A32 2.08537 0.00000 -0.00000 -0.00000 -0.00001 2.08536 A33 2.09753 -0.00000 0.00003 -0.00001 0.00002 2.09755 A34 2.10982 0.00000 -0.00001 0.00001 -0.00001 2.10981 A35 2.07433 -0.00000 0.00001 -0.00000 0.00000 2.07433 A36 2.08152 0.00000 0.00000 -0.00000 0.00000 2.08153 A37 2.01663 -0.00001 0.00003 -0.00002 0.00002 2.01665 A38 2.06559 0.00000 0.00000 0.00001 0.00001 2.06560 A39 2.18124 0.00000 -0.00004 0.00001 -0.00003 2.18121 A40 2.15474 0.00002 -0.00005 0.00003 -0.00002 2.15472 A41 2.06087 0.00001 -0.00001 0.00003 0.00001 2.06089 A42 2.12963 0.00000 0.00000 -0.00001 -0.00000 2.12963 A43 2.08397 -0.00001 0.00001 -0.00002 -0.00001 2.08396 A44 2.18389 -0.00001 0.00001 -0.00001 -0.00000 2.18389 A45 2.03223 0.00000 0.00002 0.00000 0.00003 2.03225 A46 2.12942 -0.00001 -0.00006 -0.00001 -0.00007 2.12936 A47 1.93522 0.00000 -0.00004 0.00001 -0.00002 1.93520 A48 1.94902 0.00000 0.00004 0.00000 0.00004 1.94906 A49 1.99293 -0.00000 0.00000 -0.00000 -0.00000 1.99292 A50 2.19248 0.00000 0.00000 -0.00000 -0.00000 2.19248 A51 2.09771 0.00000 -0.00000 0.00001 0.00000 2.09772 A52 1.93210 -0.00001 0.00003 -0.00001 0.00003 1.93212 A53 2.10068 0.00000 -0.00008 0.00001 -0.00007 2.10061 A54 2.25040 0.00000 0.00004 0.00000 0.00005 2.25045 A55 1.99667 0.00000 -0.00004 0.00000 -0.00004 1.99663 A56 2.07853 0.00000 -0.00002 -0.00000 -0.00002 2.07851 A57 2.20797 -0.00000 0.00006 -0.00000 0.00005 2.20802 A58 2.11642 -0.00000 0.00004 -0.00000 0.00003 2.11645 A59 2.08744 0.00000 0.00000 -0.00000 0.00000 2.08745 A60 2.07932 0.00000 -0.00004 0.00000 -0.00004 2.07929 A61 2.10652 -0.00000 0.00002 -0.00000 0.00002 2.10654 A62 2.10089 -0.00000 0.00003 -0.00000 0.00003 2.10092 A63 2.07574 0.00000 -0.00005 0.00000 -0.00005 2.07569 A64 2.08711 0.00000 0.00001 0.00000 0.00001 2.08712 A65 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10237 A66 2.09370 -0.00000 -0.00001 -0.00000 -0.00001 2.09369 A67 2.09999 -0.00000 -0.00003 -0.00000 -0.00003 2.09997 A68 2.09091 0.00000 0.00001 0.00000 0.00001 2.09092 A69 2.09228 -0.00000 0.00002 -0.00000 0.00002 2.09230 A70 2.08738 0.00000 0.00001 0.00000 0.00001 2.08739 A71 2.09322 -0.00000 -0.00001 -0.00000 -0.00001 2.09321 A72 2.10258 -0.00000 -0.00000 -0.00000 -0.00000 2.10258 A73 2.10602 -0.00000 0.00002 -0.00000 0.00002 2.10604 A74 2.07826 0.00000 -0.00001 0.00000 -0.00001 2.07825 A75 2.09890 0.00000 -0.00001 0.00000 -0.00000 2.09890 A76 3.14173 -0.00001 0.00004 -0.00003 0.00001 3.14174 A77 3.14156 0.00000 0.00001 -0.00002 -0.00001 3.14155 D1 0.00868 0.00000 -0.00016 0.00028 0.00011 0.00879 D2 3.13776 0.00000 -0.00004 0.00016 0.00011 3.13788 D3 -0.00967 -0.00000 0.00023 -0.00028 -0.00005 -0.00972 D4 3.12859 -0.00000 0.00043 -0.00011 0.00032 3.12891 D5 -0.89690 -0.00000 0.00016 -0.00013 0.00003 -0.89687 D6 1.64635 0.00000 0.00010 -0.00008 0.00003 1.64638 D7 2.86600 -0.00000 0.00015 -0.00009 0.00005 2.86605 D8 -0.00682 0.00000 -0.00011 0.00018 0.00007 -0.00675 D9 3.13451 0.00000 0.00000 0.00001 0.00001 3.13452 D10 0.00561 -0.00000 0.00007 -0.00014 -0.00007 0.00554 D11 -3.13097 -0.00000 0.00008 -0.00005 0.00003 -3.13094 D12 -0.00128 0.00000 -0.00005 0.00005 0.00000 -0.00128 D13 3.13384 0.00000 -0.00010 0.00006 -0.00003 3.13381 D14 0.00512 -0.00000 0.00010 -0.00014 -0.00004 0.00507 D15 -3.13623 -0.00000 -0.00001 0.00002 0.00002 -3.13621 D16 -0.00291 -0.00000 -0.00002 0.00006 0.00004 -0.00286 D17 3.13392 -0.00000 -0.00002 -0.00002 -0.00004 3.13388 D18 -3.13717 0.00000 0.00004 0.00004 0.00008 -3.13709 D19 -0.00034 0.00000 0.00003 -0.00004 -0.00001 -0.00035 D20 -0.82986 0.00000 -0.00022 0.00013 -0.00009 -0.82994 D21 -2.98291 0.00000 -0.00021 0.00012 -0.00009 -2.98300 D22 1.22326 0.00000 -0.00021 0.00013 -0.00008 1.22318 D23 2.30375 0.00000 -0.00027 0.00015 -0.00013 2.30362 D24 0.15069 0.00000 -0.00026 0.00014 -0.00013 0.15057 D25 -1.92632 0.00000 -0.00027 0.00015 -0.00012 -1.92644 D26 -0.00507 -0.00000 0.00005 -0.00019 -0.00014 -0.00522 D27 -3.13490 -0.00000 -0.00007 -0.00008 -0.00015 -3.13505 D28 -0.00271 -0.00000 0.00014 -0.00003 0.00011 -0.00260 D29 -3.13768 0.00000 -0.00003 0.00005 0.00002 -3.13766 D30 1.20697 -0.00000 -0.00005 0.00005 -0.00001 1.20696 D31 -1.29372 -0.00000 0.00001 0.00001 0.00001 -1.29371 D32 -2.59787 0.00000 -0.00005 0.00001 -0.00004 -2.59790 D33 -2.96735 -0.00000 -0.00006 0.00005 -0.00001 -2.96737 D34 0.81514 -0.00000 0.00000 0.00001 0.00001 0.81515 D35 -0.48900 0.00000 -0.00006 0.00002 -0.00004 -0.48904 D36 -0.86497 -0.00000 -0.00003 0.00004 0.00000 -0.86497 D37 2.91752 -0.00000 0.00003 -0.00000 0.00003 2.91755 D38 1.61338 0.00000 -0.00003 0.00001 -0.00003 1.61335 D39 -0.04065 0.00000 0.00009 -0.00001 0.00008 -0.04057 D40 -2.56087 0.00000 -0.00008 0.00001 -0.00007 -2.56094 D41 2.45102 0.00000 0.00003 0.00003 0.00005 2.45107 D42 -0.06920 0.00000 -0.00015 0.00005 -0.00010 -0.06930 D43 0.07450 0.00000 -0.00010 0.00000 -0.00010 0.07440 D44 2.66904 0.00000 0.00007 -0.00002 0.00005 2.66909 D45 -2.39601 0.00000 -0.00010 0.00004 -0.00006 -2.39607 D46 0.19853 0.00000 0.00007 0.00002 0.00009 0.19862 D47 -2.87187 -0.00000 -0.00020 0.00002 -0.00018 -2.87205 D48 0.28448 -0.00000 -0.00017 0.00003 -0.00014 0.28434 D49 -0.28276 -0.00000 -0.00005 0.00001 -0.00004 -0.28279 D50 2.87360 -0.00000 -0.00002 0.00002 0.00000 2.87360 D51 2.29684 0.00000 -0.00022 0.00004 -0.00018 2.29666 D52 -0.82999 0.00000 -0.00018 0.00005 -0.00014 -0.83013 D53 0.06536 -0.00000 0.00022 -0.00005 0.00018 0.06554 D54 3.06840 -0.00000 0.00022 -0.00004 0.00018 3.06858 D55 -2.48132 0.00000 0.00004 -0.00002 0.00002 -2.48129 D56 0.52172 0.00000 0.00004 -0.00001 0.00003 0.52175 D57 1.23299 0.00000 0.00019 -0.00003 0.00017 1.23315 D58 -2.04716 -0.00000 0.00019 -0.00002 0.00017 -2.04699 D59 -0.20545 -0.00000 0.00010 -0.00003 0.00007 -0.20538 D60 -2.55798 -0.00000 0.00015 -0.00003 0.00011 -2.55787 D61 2.32206 -0.00000 -0.00006 -0.00001 -0.00007 2.32199 D62 -0.03047 -0.00000 -0.00001 -0.00002 -0.00003 -0.03050 D63 3.13420 -0.00000 0.00006 -0.00003 0.00003 3.13423 D64 -0.20968 -0.00000 0.00004 -0.00002 0.00002 -0.20966 D65 -0.02226 -0.00000 0.00003 -0.00003 -0.00001 -0.02227 D66 2.91705 -0.00000 0.00001 -0.00002 -0.00002 2.91703 D67 -2.83278 0.00000 -0.00002 0.00001 -0.00000 -2.83278 D68 0.51020 -0.00000 0.00000 0.00000 0.00000 0.51020 D69 0.50696 -0.00000 0.00001 0.00000 0.00001 0.50697 D70 -2.43325 -0.00000 0.00002 -0.00001 0.00001 -2.43323 D71 -0.27122 0.00000 -0.00002 0.00001 -0.00001 -0.27124 D72 2.65384 0.00000 -0.00003 0.00002 -0.00001 2.65383 D73 2.74486 -0.00000 0.00000 0.00000 0.00001 2.74486 D74 -0.25252 -0.00000 0.00000 -0.00001 -0.00000 -0.25252 D75 -0.11924 0.00000 0.00042 0.00020 0.00062 -0.11862 D76 3.00916 0.00000 0.00054 0.00007 0.00062 3.00977 D77 1.20025 0.00000 0.00034 0.00021 0.00055 1.20079 D78 -1.95454 0.00000 0.00047 0.00008 0.00055 -1.95400 D79 -2.73585 0.00000 0.00026 0.00022 0.00048 -2.73537 D80 0.39254 0.00000 0.00039 0.00009 0.00048 0.39302 D81 0.00919 0.00000 -0.00026 0.00024 -0.00002 0.00917 D82 -3.13960 0.00000 -0.00007 0.00015 0.00007 -3.13953 D83 -3.12871 0.00000 -0.00048 0.00005 -0.00043 -3.12914 D84 0.00568 -0.00000 -0.00029 -0.00004 -0.00033 0.00535 D85 -3.03051 -0.00000 -0.00356 -0.00007 -0.00364 -3.03414 D86 0.11213 -0.00000 -0.00352 -0.00007 -0.00359 0.10855 D87 0.11859 -0.00000 -0.00375 0.00002 -0.00373 0.11485 D88 -3.02196 -0.00000 -0.00371 0.00003 -0.00368 -3.02564 D89 -3.13402 -0.00000 -0.00015 -0.00000 -0.00015 -3.13417 D90 0.01542 -0.00000 -0.00042 -0.00001 -0.00042 0.01499 D91 0.00653 -0.00000 -0.00020 -0.00001 -0.00020 0.00633 D92 -3.12722 -0.00000 -0.00046 -0.00001 -0.00047 -3.12769 D93 3.13543 0.00000 0.00012 -0.00000 0.00011 3.13555 D94 -0.00484 -0.00000 0.00010 -0.00000 0.00009 -0.00475 D95 -0.00513 0.00000 0.00016 0.00000 0.00016 -0.00497 D96 3.13778 0.00000 0.00014 0.00000 0.00014 3.13792 D97 -0.00335 0.00000 0.00010 0.00001 0.00011 -0.00324 D98 -3.14113 0.00000 -0.00004 0.00000 -0.00003 -3.14117 D99 3.13051 0.00000 0.00037 0.00001 0.00038 3.13089 D100 -0.00727 0.00000 0.00023 0.00001 0.00023 -0.00704 D101 -0.00129 -0.00000 0.00002 0.00000 0.00003 -0.00126 D102 -3.14077 -0.00000 -0.00005 0.00000 -0.00005 -3.14081 D103 3.13651 0.00000 0.00016 0.00000 0.00017 3.13668 D104 -0.00297 0.00000 0.00009 0.00000 0.00010 -0.00287 D105 0.00267 -0.00000 -0.00006 -0.00001 -0.00007 0.00260 D106 -3.14021 -0.00000 -0.00005 -0.00000 -0.00005 -3.14026 D107 -3.14104 -0.00000 0.00001 -0.00001 0.00001 -3.14104 D108 -0.00074 -0.00000 0.00002 -0.00000 0.00002 -0.00072 D109 0.00059 -0.00000 -0.00003 0.00000 -0.00003 0.00056 D110 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D111 -3.13971 -0.00000 -0.00005 -0.00000 -0.00005 -3.13976 D112 0.00055 0.00000 -0.00002 0.00000 -0.00002 0.00053 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.012061 0.000006 NO RMS Displacement 0.002073 0.000004 NO Predicted change in Energy=-1.175261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630091 5.307086 7.290378 2 9 0 -1.111287 7.933347 3.835142 3 9 0 3.892660 9.619086 3.881422 4 8 0 3.109385 5.625403 4.902653 5 1 0 3.254223 5.387436 3.965251 6 7 0 5.263806 7.450137 0.953504 7 7 0 4.353657 6.047610 2.460683 8 7 0 4.953284 7.084007 3.085086 9 7 0 2.051692 7.543004 8.479061 10 7 0 -0.382246 9.407311 15.452186 11 6 0 4.563141 6.313201 1.183877 12 6 0 5.487436 7.909331 2.173003 13 6 0 4.937671 7.170779 4.537288 14 6 0 3.536156 6.927211 5.062729 15 6 0 2.418893 8.007561 4.924875 16 6 0 1.062171 7.514993 4.589605 17 6 0 0.118202 8.368677 4.149872 18 6 0 0.349997 9.799507 4.254718 19 6 0 1.638592 10.184047 4.202096 20 6 0 2.662295 9.346600 4.363877 21 6 0 3.070781 7.578803 6.295520 22 6 0 2.288890 6.920011 7.362469 23 6 0 0.994995 5.527942 8.867097 24 6 0 1.318052 6.766823 9.349506 25 6 0 0.951923 7.318219 10.667842 26 6 0 0.318916 6.527726 11.636447 27 6 0 -0.027691 7.060198 12.867886 28 6 0 0.261761 8.401343 13.147280 29 6 0 0.898206 9.200442 12.191446 30 6 0 1.239070 8.657309 10.961726 31 6 0 -0.094989 8.958487 14.424073 32 1 0 4.197495 5.664850 0.400878 33 1 0 6.013760 8.813945 2.441057 34 1 0 0.830725 6.464372 4.714020 35 1 0 -0.479574 10.436870 4.555605 36 1 0 3.698790 8.371477 6.689946 37 1 0 0.424650 4.742464 9.340819 38 1 0 0.098787 5.485059 11.435028 39 1 0 -0.516915 6.445048 13.614505 40 1 0 1.120473 10.237845 12.414896 41 1 0 1.731581 9.266629 10.213437 42 1 0 5.324861 8.145531 4.822991 43 1 0 5.580635 6.388270 4.949219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.133328 0.000000 3 F 5.944202 5.280468 0.000000 4 O 2.826812 4.927500 4.195942 0.000000 5 H 3.701449 5.055320 4.280361 0.977921 0.000000 6 N 7.612656 7.012784 3.893210 4.854582 4.166987 7 N 5.593938 5.942285 3.871235 2.773029 1.976945 8 N 5.646728 6.169521 2.861066 2.971706 2.557313 9 N 2.567108 5.632298 5.370061 4.193638 5.144612 10 N 9.352885 11.732851 12.337028 11.738269 12.701692 11 C 6.848679 6.469406 4.319163 4.051638 3.210351 12 C 6.916525 6.804882 2.895732 4.280472 3.815671 13 C 4.689663 6.137134 2.741608 2.421633 2.518241 14 C 3.349672 4.911008 2.961211 1.379297 1.911766 15 C 3.675647 3.695294 2.420288 2.480312 2.912681 16 C 3.534340 2.338408 3.597276 2.803504 3.117917 17 C 4.639173 1.341719 3.985238 4.127882 4.330879 18 C 5.570971 2.407062 3.566843 5.045512 5.290056 19 C 5.772547 3.572414 2.345813 4.840996 5.066935 20 C 5.093871 4.064083 1.349374 3.786486 4.022967 21 C 2.868105 4.865065 3.265901 2.399446 3.204043 22 C 1.743772 5.003008 4.687726 2.898261 3.849902 23 C 1.714108 5.961792 7.070422 4.494103 5.399254 24 C 2.543267 6.137644 6.683109 4.928104 5.885717 25 C 3.988964 7.163868 7.745800 6.384173 7.345286 26 C 4.700794 8.054912 9.081221 7.344718 8.292378 27 C 6.077026 9.139313 10.132798 8.680139 9.634625 28 C 6.763878 9.424446 10.026088 9.153615 10.116724 29 C 6.301932 8.687429 8.842993 8.414079 9.368037 30 C 4.985548 7.538999 7.622155 7.028719 7.981452 31 C 8.197453 10.686872 11.290936 10.584654 11.548012 32 H 7.361030 6.717396 5.276655 4.631578 3.697496 33 H 7.418256 7.313359 2.687372 4.966050 4.656090 34 H 2.935288 2.588769 4.474471 2.435516 2.755682 35 H 6.184202 2.680626 4.498859 6.012594 6.307657 36 H 3.745735 5.610589 3.079273 3.329075 4.065231 37 H 2.444626 6.546244 8.100219 5.261625 6.108944 38 H 4.422069 8.075683 9.409602 7.194117 8.109493 39 H 6.774893 9.909806 11.146828 9.471971 10.413843 40 H 7.129711 9.159893 8.993779 9.036824 9.973758 41 H 4.922658 7.109303 6.699918 6.584930 7.510420 42 H 5.272200 6.514973 2.260335 3.356446 3.553921 43 H 4.717710 6.957748 3.798371 2.586738 2.716994 6 7 8 9 10 6 N 0.000000 7 N 2.251010 0.000000 8 N 2.184976 1.350390 0.000000 9 N 8.182928 6.614841 6.142058 0.000000 10 N 15.681844 14.230092 13.667874 7.617360 0.000000 11 C 1.355222 1.320854 2.088289 7.812778 15.414766 12 C 1.322138 2.198687 1.341035 7.190611 14.595678 13 C 3.609421 2.432051 1.454876 4.899489 12.346602 14 C 4.488202 2.865772 2.438013 3.775467 11.377416 15 C 4.916914 3.695533 3.265106 3.603177 10.983167 16 C 5.556904 4.185619 4.194054 4.013452 11.120381 17 C 6.126804 5.116619 5.114897 4.812691 11.360964 18 C 6.368915 5.772746 5.471037 5.082582 11.228236 19 C 5.582991 5.245399 4.673879 5.043628 11.456510 20 C 4.689891 4.167277 3.464574 4.534372 11.498848 21 C 5.776076 4.323922 3.754401 2.409912 9.955470 22 C 7.085619 5.389978 5.042013 1.300446 8.874973 23 C 9.194701 7.252090 7.177816 2.308171 7.765932 24 C 9.302083 7.562278 7.249722 1.377810 6.863374 25 C 10.629116 8.974614 8.576942 2.459834 5.388345 26 C 11.807966 10.035153 9.742310 3.741977 4.831511 27 C 13.042412 11.337170 10.977880 4.880443 3.509025 28 C 13.214137 11.682766 11.180049 5.072757 2.596018 29 C 12.182503 10.796678 10.190621 4.226043 3.509241 30 C 10.854505 9.422257 8.849413 2.840010 4.832743 31 C 14.575597 13.091461 12.552743 6.477268 1.158005 32 H 2.151666 2.100877 3.128929 8.566736 16.171639 33 H 2.152955 3.226289 2.128865 7.332855 14.510357 34 H 5.896221 4.202650 4.475809 4.102406 11.200018 35 H 7.408247 6.856707 6.551341 5.493203 10.945544 36 H 6.017052 4.869896 4.028195 2.569091 9.721350 37 H 10.054650 8.029743 8.070040 3.351554 7.730504 38 H 11.849105 9.947826 9.790010 4.097160 5.634981 39 H 13.954494 12.177363 11.882761 5.846028 3.488582 40 H 12.502081 11.273771 10.567994 4.860056 3.488995 41 H 10.075843 8.794462 8.121367 2.466053 5.650889 42 H 3.931950 3.305301 2.070077 4.944038 12.130249 43 H 4.146526 2.795414 2.086291 5.123147 12.449212 11 12 13 14 15 11 C 0.000000 12 C 2.092922 0.000000 13 C 3.481534 2.537232 0.000000 14 C 4.059212 3.622509 1.516462 0.000000 15 C 4.632896 4.122912 2.682288 1.560268 0.000000 16 C 5.029919 5.057513 3.891108 2.586491 1.481798 17 C 5.725347 5.740007 4.981198 3.820150 2.454428 18 C 6.271761 5.856585 5.294980 4.365155 2.817892 19 C 5.713675 4.909699 4.480632 3.866319 2.422472 20 C 4.788228 3.853193 3.153031 2.665610 1.472069 21 C 5.473370 4.790054 2.596755 1.470007 1.577168 22 C 6.611766 6.175760 3.880795 2.616205 2.672364 23 C 8.507654 8.406184 6.082010 4.784210 4.870021 24 C 8.798515 8.378023 6.035086 4.829303 4.725319 25 C 10.197870 9.647931 7.313796 6.184532 5.967316 26 C 11.283426 10.871026 8.493790 7.329665 7.186447 27 C 12.575763 12.063091 9.698758 8.581327 8.365088 28 C 12.883525 12.164888 9.874734 8.846168 8.509772 29 C 11.955522 11.094918 8.889485 7.933787 7.519209 30 C 10.590119 9.790287 7.560609 6.562622 6.185282 31 C 14.282805 13.503811 11.237085 10.244318 9.872113 32 H 1.080344 3.137207 4.463807 4.874810 5.396135 33 H 3.152541 1.080368 2.872655 4.070805 4.443273 34 H 5.139620 5.498148 4.171001 2.766798 2.224449 35 H 7.334997 6.904379 6.325680 5.357329 3.799871 36 H 5.941415 4.880124 2.758702 2.181787 2.210440 37 H 9.280626 9.329439 7.024100 5.723341 5.842809 38 H 11.211707 10.986343 8.592745 7.382513 7.357173 39 H 13.429254 13.004012 10.614851 9.475903 9.304305 40 H 12.385096 11.374916 9.275484 8.417255 7.922151 41 H 9.913296 8.977599 6.847647 5.937943 5.479647 42 H 4.144974 2.665457 1.087053 2.177440 2.911025 43 H 3.901119 3.166968 1.093348 2.117366 3.552367 16 17 18 19 20 16 C 0.000000 17 C 1.346558 0.000000 18 C 2.416267 1.453271 0.000000 19 C 2.757947 2.368518 1.345778 0.000000 20 C 2.442567 2.733961 2.358763 1.332463 0.000000 21 C 2.636044 3.734358 4.061904 3.636054 2.650134 22 C 3.089922 4.138997 4.659283 4.589638 3.875477 23 C 4.716971 5.575908 6.319520 6.622368 6.135228 24 C 4.825131 5.571513 6.007592 6.186759 5.772238 25 C 6.082420 6.654508 6.902700 7.105656 6.839566 26 C 7.154377 7.712211 8.074370 8.389268 8.144185 27 C 8.362092 8.816868 9.046167 9.361135 9.207705 28 C 8.640606 8.998612 9.002239 9.224425 9.154465 29 C 7.788171 8.122016 7.978162 8.083648 8.025223 30 C 6.476118 6.909486 6.861415 6.941408 6.784710 31 C 10.006970 10.293324 10.213770 10.440120 10.438428 32 H 5.549659 6.164923 6.837450 6.435867 5.622943 33 H 5.551735 6.154341 6.028177 4.911266 3.900420 34 H 1.082983 2.110055 3.400763 3.840664 3.432855 35 H 3.303861 2.190748 1.088555 2.162294 3.331185 36 H 3.478040 4.390057 4.379957 3.703947 2.726864 37 H 5.537814 6.339499 7.172703 7.582278 7.139683 38 H 7.204759 7.835121 8.380598 8.761666 8.454835 39 H 9.224268 9.678998 9.980458 10.354698 10.202965 40 H 8.285680 8.532816 8.208183 8.229303 8.245631 41 H 5.928223 6.338464 6.139957 6.081655 5.923679 42 H 4.315388 5.254730 5.273315 4.257891 2.956791 43 H 4.670690 5.865079 6.283188 5.523208 4.196553 21 22 23 24 25 21 C 0.000000 22 C 1.477749 0.000000 23 C 3.889463 2.424031 0.000000 24 C 3.613613 2.216824 1.368178 0.000000 25 C 4.865661 3.587692 2.539612 1.475160 0.000000 26 C 6.099429 4.722454 3.020919 2.507098 1.401348 27 C 7.284606 5.974597 4.404544 3.778372 2.422068 28 C 7.450757 6.306158 5.207113 4.267375 2.792328 29 C 6.489356 5.518459 4.954586 3.765023 2.422193 30 C 5.127555 4.132188 3.773590 2.485846 1.400709 31 C 8.831704 7.726869 6.620928 5.705375 4.230340 32 H 6.299166 7.326797 9.052713 9.464854 10.893939 33 H 5.004357 6.456155 8.790893 8.600410 9.774425 34 H 2.959890 3.057472 4.260508 4.670834 6.015957 35 H 4.878614 5.283103 6.697827 6.299380 7.009608 36 H 1.085496 2.132337 4.487336 3.913577 4.947553 37 H 4.931599 3.482954 1.080130 2.212752 2.945084 38 H 6.295320 4.841629 2.720165 2.734763 2.162612 39 H 8.229490 6.869213 5.066048 4.654123 3.406279 40 H 6.951329 6.156317 5.897950 4.635046 3.406586 41 H 4.471274 3.734331 4.041407 2.677016 2.147243 42 H 2.751436 4.143425 6.477214 6.200378 7.346380 43 H 3.086951 4.116080 6.092457 6.138033 7.415688 26 27 28 29 30 26 C 0.000000 27 C 1.385679 0.000000 28 C 2.407555 1.400183 0.000000 29 C 2.790522 2.428065 1.399014 0.000000 30 C 2.416001 2.790860 2.407758 1.386865 0.000000 31 C 3.721663 2.455554 1.438013 2.455525 3.722670 32 H 11.917464 13.237276 13.617971 12.743752 11.368315 33 H 11.055010 12.177583 12.160548 11.017639 9.768521 34 H 6.941611 8.220549 8.671531 7.962571 6.633970 35 H 8.127566 8.983325 8.860577 7.857042 6.867238 36 H 6.268241 7.333011 7.315136 6.228720 4.937613 37 H 2.910025 4.244609 5.282336 5.312617 4.314700 38 H 1.084518 2.133106 3.385717 3.874959 3.404032 39 H 2.148991 1.084061 2.156786 3.408791 3.874896 40 H 3.874721 3.408948 2.155577 1.084222 2.150317 41 H 3.394433 3.874207 3.393600 2.147421 1.083408 42 H 8.608134 9.723584 9.746497 8.660383 7.391865 43 H 8.510239 9.726773 9.977529 9.071015 7.755512 31 32 33 34 35 31 C 0.000000 32 H 15.030750 0.000000 33 H 13.451037 4.168686 0.000000 34 H 10.067904 5.529698 6.127863 0.000000 35 H 9.985999 7.868222 7.019159 4.186016 0.000000 36 H 8.634469 6.864905 4.858799 3.970785 5.126402 37 H 6.624526 9.747189 9.768409 4.953496 7.492806 38 H 4.586571 11.772179 11.267648 6.831305 8.495963 39 H 2.674097 14.051132 13.157026 9.001952 9.899480 40 H 2.674117 13.218055 11.200411 8.580592 8.022980 41 H 4.600083 10.739639 8.885487 6.237610 6.186254 42 H 11.055154 5.194210 2.568068 4.799524 6.246055 43 H 11.339823 4.808723 3.516017 4.756338 7.298783 36 37 38 39 40 36 H 0.000000 37 H 5.560293 0.000000 38 H 6.618703 2.245739 0.000000 39 H 8.332635 4.695714 2.459835 0.000000 40 H 6.550275 6.335088 4.959129 4.301792 0.000000 41 H 4.133545 4.789321 4.296344 4.958257 2.482566 42 H 2.486097 7.483562 8.837929 10.691525 8.927019 43 H 3.241078 6.969865 8.540033 10.595779 9.510448 41 42 43 41 H 0.000000 42 H 6.574605 0.000000 43 H 7.128265 1.780259 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275477 0.0637626 0.0618722 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1961896752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.003284 -0.002290 0.001552 Rot= 1.000000 0.000047 -0.000015 -0.000124 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1943 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2231 2139. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320830 A.U. after 7 cycles NFock= 7 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 0.000003109 0.000012116 -0.000001539 2 9 -0.000000014 0.000004745 -0.000002647 3 9 0.000003906 -0.000000969 -0.000000772 4 8 0.000000345 0.000007001 0.000007058 5 1 -0.000001071 0.000002386 -0.000010873 6 7 -0.000002569 -0.000016865 0.000024552 7 7 -0.000003407 0.000003554 -0.000004048 8 7 0.000004757 -0.000000974 0.000002379 9 7 0.000000651 0.000001498 -0.000006017 10 7 -0.000000260 -0.000007867 0.000002464 11 6 -0.000005502 0.000002450 -0.000027151 12 6 0.000001345 0.000025990 0.000000513 13 6 0.000008321 0.000004382 0.000003274 14 6 -0.000000583 -0.000022086 -0.000002538 15 6 -0.000000885 0.000016340 0.000029546 16 6 0.000007256 -0.000007888 -0.000001901 17 6 0.000000353 -0.000000805 0.000001437 18 6 0.000000744 0.000019264 0.000001635 19 6 -0.000006937 -0.000032243 0.000009934 20 6 0.000003692 0.000016220 -0.000014124 21 6 -0.000001972 0.000008284 -0.000022933 22 6 -0.000000580 -0.000002621 -0.000001661 23 6 -0.000005510 -0.000009214 0.000011728 24 6 -0.000003009 -0.000005445 -0.000003893 25 6 -0.000001761 -0.000009044 -0.000000714 26 6 -0.000006006 -0.000004227 0.000012247 27 6 0.000001507 -0.000015997 -0.000012669 28 6 -0.000001578 0.000002660 0.000009927 29 6 0.000003559 -0.000006017 -0.000008298 30 6 0.000002659 0.000016311 0.000008034 31 6 0.000003433 0.000001692 -0.000009553 32 1 -0.000000874 0.000000170 0.000000859 33 1 0.000001830 0.000000716 -0.000000245 34 1 -0.000001624 0.000002863 0.000002406 35 1 -0.000001442 0.000001301 -0.000001121 36 1 0.000002861 -0.000004790 0.000002346 37 1 -0.000000058 -0.000001583 -0.000000468 38 1 -0.000000847 -0.000002029 -0.000002230 39 1 -0.000000709 -0.000004022 0.000000132 40 1 0.000000766 -0.000000318 0.000001150 41 1 -0.000001126 -0.000002149 0.000003210 42 1 -0.000000538 0.000002210 -0.000001065 43 1 -0.000002232 0.000005000 0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032243 RMS 0.000008484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021041 RMS 0.000004417 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 23 24 DE= -1.49D-08 DEPred=-1.18D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.56D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00014 0.00142 0.00286 0.00947 0.01144 Eigenvalues --- 0.01327 0.01453 0.01543 0.01718 0.01787 Eigenvalues --- 0.01800 0.01868 0.01874 0.02057 0.02077 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02207 0.02213 0.02344 0.02392 Eigenvalues --- 0.02419 0.02493 0.02521 0.02564 0.02585 Eigenvalues --- 0.03015 0.03215 0.04027 0.04859 0.05541 Eigenvalues --- 0.05791 0.05871 0.06469 0.06732 0.07189 Eigenvalues --- 0.08528 0.09076 0.09316 0.11122 0.12395 Eigenvalues --- 0.12994 0.15151 0.15807 0.15879 0.15983 Eigenvalues --- 0.15995 0.16000 0.16006 0.16056 0.16100 Eigenvalues --- 0.16538 0.17757 0.17874 0.20411 0.21288 Eigenvalues --- 0.22000 0.22444 0.22751 0.22889 0.23661 Eigenvalues --- 0.23818 0.24139 0.24269 0.24638 0.24794 Eigenvalues --- 0.24998 0.25216 0.26031 0.26894 0.27926 Eigenvalues --- 0.29983 0.30097 0.30948 0.31674 0.33222 Eigenvalues --- 0.33334 0.34341 0.34426 0.34887 0.34964 Eigenvalues --- 0.35061 0.35165 0.35233 0.35307 0.35379 Eigenvalues --- 0.35440 0.35461 0.35639 0.35844 0.35895 Eigenvalues --- 0.35997 0.36044 0.37430 0.40380 0.41927 Eigenvalues --- 0.42489 0.43330 0.45749 0.45955 0.46612 Eigenvalues --- 0.46824 0.47667 0.48153 0.48989 0.50219 Eigenvalues --- 0.50875 0.51756 0.52035 0.53404 0.54347 Eigenvalues --- 0.55322 0.56626 0.58437 0.60972 0.63414 Eigenvalues --- 0.65566 0.70943 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.61775735D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02788 -1.02788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00206770 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000292 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 3.29525 -0.00000 -0.00000 0.00000 -0.00000 3.29525 R2 3.23920 0.00000 -0.00001 0.00001 -0.00000 3.23919 R3 2.53548 -0.00000 0.00001 -0.00000 0.00000 2.53548 R4 2.54995 0.00000 -0.00001 -0.00000 -0.00001 2.54994 R5 1.84800 0.00001 0.00001 0.00000 0.00002 1.84802 R6 2.60649 -0.00001 0.00001 0.00001 0.00002 2.60651 R7 2.56100 -0.00001 -0.00001 -0.00000 -0.00001 2.56099 R8 2.49848 0.00000 0.00000 -0.00000 0.00000 2.49848 R9 2.55187 0.00001 0.00000 0.00000 0.00001 2.55187 R10 2.49605 0.00000 0.00000 -0.00000 0.00000 2.49605 R11 2.53419 0.00000 -0.00001 -0.00000 -0.00001 2.53418 R12 2.74932 0.00000 -0.00000 0.00000 0.00000 2.74932 R13 2.45749 -0.00000 -0.00001 -0.00000 -0.00002 2.45747 R14 2.60368 0.00001 -0.00000 0.00001 0.00001 2.60369 R15 2.18831 -0.00000 -0.00000 0.00000 -0.00000 2.18831 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04156 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86570 0.00000 -0.00001 0.00000 -0.00001 2.86569 R19 2.05423 0.00000 0.00000 0.00000 0.00001 2.05424 R20 2.06613 -0.00000 0.00001 -0.00000 0.00000 2.06613 R21 2.94848 0.00000 -0.00003 -0.00004 -0.00007 2.94841 R22 2.77791 -0.00000 0.00000 0.00001 0.00001 2.77792 R23 2.80019 0.00000 0.00000 0.00002 0.00002 2.80021 R24 2.78181 0.00000 0.00001 0.00002 0.00003 2.78184 R25 2.98041 -0.00001 0.00005 -0.00004 0.00001 2.98042 R26 2.54463 0.00001 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04655 R28 2.74628 0.00000 -0.00001 0.00002 0.00001 2.74629 R29 2.54315 -0.00001 -0.00000 -0.00002 -0.00003 2.54313 R30 2.05707 0.00000 0.00000 -0.00000 0.00000 2.05707 R31 2.51799 -0.00001 0.00000 -0.00002 -0.00002 2.51797 R32 2.79254 0.00001 -0.00001 0.00001 0.00001 2.79255 R33 2.05129 -0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58548 -0.00000 0.00000 -0.00000 0.00000 2.58548 R35 2.04115 0.00000 -0.00000 0.00000 -0.00000 2.04115 R36 2.78765 0.00000 0.00001 -0.00000 0.00001 2.78766 R37 2.64816 0.00000 0.00000 0.00000 0.00001 2.64817 R38 2.64696 0.00001 -0.00001 0.00001 -0.00000 2.64696 R39 2.61855 -0.00001 -0.00001 -0.00001 -0.00001 2.61854 R40 2.04944 0.00000 -0.00000 -0.00000 -0.00000 2.04944 R41 2.64596 0.00001 -0.00000 0.00001 0.00000 2.64597 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64375 0.00000 -0.00002 0.00000 -0.00001 2.64374 R44 2.71745 -0.00001 0.00001 -0.00001 0.00000 2.71745 R45 2.62079 -0.00001 0.00001 -0.00001 0.00000 2.62080 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04734 -0.00000 -0.00000 -0.00000 -0.00001 2.04734 A1 1.55357 0.00001 -0.00001 0.00001 0.00000 1.55357 A2 1.87035 -0.00000 0.00002 -0.00003 -0.00001 1.87034 A3 1.79469 0.00002 0.00000 0.00002 0.00003 1.79471 A4 1.79489 0.00001 0.00001 0.00000 0.00001 1.79490 A5 1.91210 -0.00000 -0.00001 0.00001 0.00000 1.91211 A6 2.09734 0.00000 0.00001 0.00001 0.00002 2.09736 A7 2.27372 -0.00000 -0.00000 -0.00002 -0.00002 2.27370 A8 1.94947 0.00000 0.00002 0.00000 0.00003 1.94950 A9 1.99874 -0.00001 -0.00001 -0.00002 -0.00002 1.99872 A10 2.15946 0.00001 -0.00001 0.00002 0.00000 2.15947 A11 2.12498 0.00000 0.00002 -0.00000 0.00002 2.12500 A12 1.92433 -0.00001 0.00000 -0.00002 -0.00002 1.92431 A13 2.21688 0.00001 -0.00001 0.00001 -0.00001 2.21688 A14 2.14196 0.00001 0.00001 0.00001 0.00002 2.14199 A15 1.92431 -0.00001 -0.00001 -0.00001 -0.00002 1.92428 A16 1.88809 0.00000 0.00000 -0.00001 -0.00001 1.88808 A17 1.90400 0.00000 -0.00001 0.00002 0.00001 1.90401 A18 1.96291 0.00000 0.00000 -0.00000 0.00000 1.96291 A19 1.87339 -0.00000 0.00002 0.00000 0.00002 1.87341 A20 1.91058 -0.00000 0.00000 0.00000 0.00000 1.91058 A21 1.97941 0.00000 -0.00003 0.00000 -0.00003 1.97939 A22 2.00611 -0.00000 -0.00001 0.00001 0.00000 2.00612 A23 2.00174 -0.00000 -0.00001 0.00003 0.00002 2.00176 A24 2.11761 0.00000 0.00003 -0.00002 0.00001 2.11761 A25 2.10827 0.00000 0.00002 -0.00002 0.00000 2.10827 A26 2.03248 -0.00000 0.00004 -0.00000 0.00004 2.03252 A27 2.14732 -0.00000 0.00003 -0.00003 0.00000 2.14732 A28 1.94715 0.00000 0.00001 -0.00001 -0.00000 1.94715 A29 2.07682 -0.00000 -0.00005 -0.00002 -0.00007 2.07675 A30 2.10614 0.00001 -0.00004 0.00006 0.00002 2.10616 A31 2.10018 -0.00000 -0.00002 0.00001 -0.00001 2.10017 A32 2.08536 0.00000 -0.00001 -0.00001 -0.00001 2.08535 A33 2.09755 -0.00000 0.00002 -0.00000 0.00002 2.09757 A34 2.10981 0.00000 -0.00001 0.00001 0.00001 2.10982 A35 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07434 A36 2.08153 -0.00000 0.00000 -0.00001 -0.00001 2.08152 A37 2.01665 -0.00001 0.00002 -0.00005 -0.00003 2.01661 A38 2.06560 0.00000 0.00001 0.00002 0.00003 2.06563 A39 2.18121 0.00001 -0.00003 0.00003 -0.00000 2.18121 A40 2.15472 0.00002 -0.00002 0.00008 0.00006 2.15478 A41 2.06089 0.00000 0.00001 0.00001 0.00003 2.06091 A42 2.12963 0.00001 -0.00001 0.00003 0.00003 2.12966 A43 2.08396 -0.00001 -0.00001 -0.00006 -0.00007 2.08389 A44 2.18389 -0.00000 -0.00000 -0.00000 -0.00000 2.18388 A45 2.03225 -0.00000 0.00003 -0.00001 0.00002 2.03227 A46 2.12936 -0.00000 -0.00007 -0.00003 -0.00010 2.12925 A47 1.93520 0.00000 -0.00003 0.00004 0.00001 1.93521 A48 1.94906 0.00000 0.00004 0.00001 0.00005 1.94911 A49 1.99292 -0.00001 -0.00000 -0.00001 -0.00001 1.99291 A50 2.19248 -0.00000 -0.00000 -0.00000 -0.00000 2.19247 A51 2.09772 0.00001 0.00000 0.00001 0.00002 2.09773 A52 1.93212 -0.00001 0.00003 -0.00001 0.00001 1.93214 A53 2.10061 0.00001 -0.00007 0.00001 -0.00006 2.10055 A54 2.25045 0.00000 0.00005 0.00000 0.00005 2.25050 A55 1.99663 0.00000 -0.00004 0.00001 -0.00003 1.99660 A56 2.07851 0.00000 -0.00002 0.00000 -0.00002 2.07850 A57 2.20802 -0.00001 0.00006 -0.00001 0.00005 2.20807 A58 2.11645 -0.00000 0.00004 -0.00001 0.00003 2.11648 A59 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A60 2.07929 0.00000 -0.00004 0.00001 -0.00003 2.07926 A61 2.10654 -0.00000 0.00002 -0.00000 0.00002 2.10656 A62 2.10092 0.00000 0.00003 -0.00000 0.00003 2.10095 A63 2.07569 0.00000 -0.00005 0.00000 -0.00005 2.07565 A64 2.08712 -0.00000 0.00001 -0.00000 0.00001 2.08713 A65 2.10237 0.00000 -0.00000 0.00000 -0.00000 2.10237 A66 2.09369 0.00000 -0.00001 0.00000 -0.00001 2.09368 A67 2.09997 0.00000 -0.00003 0.00000 -0.00002 2.09994 A68 2.09092 0.00000 0.00001 -0.00000 0.00001 2.09093 A69 2.09230 -0.00000 0.00002 -0.00000 0.00001 2.09231 A70 2.08739 -0.00000 0.00001 -0.00000 0.00001 2.08741 A71 2.09321 0.00000 -0.00001 0.00000 -0.00001 2.09321 A72 2.10258 -0.00000 -0.00000 0.00000 -0.00000 2.10257 A73 2.10604 -0.00000 0.00002 -0.00000 0.00001 2.10605 A74 2.07825 0.00000 -0.00001 0.00000 -0.00001 2.07823 A75 2.09890 0.00000 -0.00000 0.00000 -0.00000 2.09890 A76 3.14174 -0.00001 0.00001 -0.00004 -0.00002 3.14172 A77 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14155 D1 0.00879 -0.00000 0.00012 -0.00020 -0.00009 0.00870 D2 3.13788 -0.00000 0.00012 -0.00014 -0.00002 3.13785 D3 -0.00972 0.00000 -0.00005 0.00021 0.00016 -0.00956 D4 3.12891 0.00000 0.00033 0.00007 0.00040 3.12931 D5 -0.89687 -0.00000 0.00003 -0.00015 -0.00012 -0.89698 D6 1.64638 0.00000 0.00003 -0.00017 -0.00014 1.64624 D7 2.86605 -0.00001 0.00005 -0.00017 -0.00011 2.86593 D8 -0.00675 -0.00000 0.00007 -0.00008 -0.00000 -0.00676 D9 3.13452 -0.00000 0.00001 -0.00001 -0.00000 3.13452 D10 0.00554 0.00000 -0.00007 0.00008 0.00001 0.00556 D11 -3.13094 -0.00000 0.00003 0.00001 0.00003 -3.13091 D12 -0.00128 0.00000 0.00000 0.00002 0.00002 -0.00126 D13 3.13381 0.00000 -0.00003 0.00004 0.00001 3.13382 D14 0.00507 0.00000 -0.00005 0.00004 -0.00001 0.00507 D15 -3.13621 -0.00000 0.00002 -0.00003 -0.00001 -3.13622 D16 -0.00286 -0.00000 0.00004 -0.00006 -0.00002 -0.00288 D17 3.13388 0.00000 -0.00004 0.00001 -0.00004 3.13384 D18 -3.13709 -0.00000 0.00008 -0.00009 -0.00001 -3.13710 D19 -0.00035 0.00000 -0.00001 -0.00002 -0.00003 -0.00038 D20 -0.82994 0.00000 -0.00009 0.00023 0.00014 -0.82980 D21 -2.98300 0.00000 -0.00009 0.00025 0.00016 -2.98284 D22 1.22318 0.00000 -0.00008 0.00024 0.00016 1.22334 D23 2.30362 0.00000 -0.00013 0.00026 0.00013 2.30375 D24 0.15057 0.00000 -0.00013 0.00028 0.00015 0.15072 D25 -1.92644 -0.00000 -0.00012 0.00027 0.00015 -1.92629 D26 -0.00522 0.00000 -0.00015 0.00014 -0.00001 -0.00523 D27 -3.13505 0.00000 -0.00015 0.00008 -0.00007 -3.13512 D28 -0.00260 0.00000 0.00011 0.00003 0.00014 -0.00246 D29 -3.13766 -0.00000 0.00002 -0.00004 -0.00002 -3.13768 D30 1.20696 -0.00000 -0.00001 -0.00006 -0.00007 1.20690 D31 -1.29371 -0.00000 0.00001 -0.00006 -0.00004 -1.29375 D32 -2.59790 0.00000 -0.00004 -0.00003 -0.00007 -2.59797 D33 -2.96737 -0.00000 -0.00001 -0.00008 -0.00009 -2.96746 D34 0.81515 -0.00000 0.00001 -0.00008 -0.00007 0.81508 D35 -0.48904 0.00000 -0.00004 -0.00005 -0.00009 -0.48914 D36 -0.86497 -0.00000 0.00000 -0.00008 -0.00007 -0.86504 D37 2.91755 -0.00000 0.00003 -0.00008 -0.00005 2.91750 D38 1.61335 0.00000 -0.00003 -0.00005 -0.00007 1.61328 D39 -0.04057 0.00000 0.00008 0.00005 0.00013 -0.04044 D40 -2.56094 0.00001 -0.00007 0.00013 0.00006 -2.56088 D41 2.45107 0.00000 0.00006 0.00004 0.00010 2.45117 D42 -0.06930 0.00001 -0.00010 0.00013 0.00003 -0.06927 D43 0.07440 0.00000 -0.00010 -0.00004 -0.00015 0.07425 D44 2.66909 -0.00000 0.00005 -0.00005 0.00000 2.66909 D45 -2.39607 -0.00000 -0.00006 -0.00007 -0.00013 -2.39620 D46 0.19862 -0.00001 0.00009 -0.00007 0.00002 0.19864 D47 -2.87205 0.00000 -0.00018 0.00001 -0.00017 -2.87223 D48 0.28434 0.00000 -0.00014 0.00003 -0.00011 0.28423 D49 -0.28279 -0.00000 -0.00004 -0.00007 -0.00011 -0.28291 D50 2.87360 -0.00000 0.00001 -0.00005 -0.00005 2.87355 D51 2.29666 0.00000 -0.00018 -0.00000 -0.00019 2.29648 D52 -0.83013 0.00000 -0.00014 0.00002 -0.00012 -0.83025 D53 0.06554 -0.00000 0.00018 0.00009 0.00027 0.06580 D54 3.06858 -0.00000 0.00019 -0.00003 0.00016 3.06874 D55 -2.48129 0.00000 0.00002 0.00016 0.00019 -2.48111 D56 0.52175 0.00000 0.00003 0.00005 0.00008 0.52183 D57 1.23315 0.00000 0.00017 0.00012 0.00030 1.23345 D58 -2.04699 -0.00000 0.00018 0.00001 0.00019 -2.04680 D59 -0.20538 -0.00000 0.00007 0.00002 0.00009 -0.20530 D60 -2.55787 -0.00000 0.00011 -0.00001 0.00011 -2.55777 D61 2.32199 0.00000 -0.00007 0.00007 -0.00001 2.32198 D62 -0.03050 0.00000 -0.00003 0.00004 0.00001 -0.03049 D63 3.13423 -0.00000 0.00003 -0.00001 0.00002 3.13425 D64 -0.20966 -0.00000 0.00003 0.00002 0.00005 -0.20961 D65 -0.02227 -0.00000 -0.00001 -0.00003 -0.00004 -0.02231 D66 2.91703 -0.00000 -0.00002 -0.00000 -0.00002 2.91701 D67 -2.83278 0.00000 -0.00000 0.00006 0.00006 -2.83272 D68 0.51020 -0.00000 0.00000 0.00009 0.00009 0.51029 D69 0.50697 -0.00000 0.00001 0.00003 0.00004 0.50700 D70 -2.43323 -0.00000 0.00001 0.00005 0.00007 -2.43317 D71 -0.27124 0.00000 -0.00001 -0.00005 -0.00007 -0.27130 D72 2.65383 0.00000 -0.00001 -0.00008 -0.00009 2.65374 D73 2.74486 -0.00000 0.00001 -0.00011 -0.00011 2.74476 D74 -0.25252 -0.00000 -0.00000 0.00001 0.00001 -0.25251 D75 -0.11862 -0.00000 0.00063 0.00014 0.00077 -0.11785 D76 3.00977 0.00000 0.00063 0.00020 0.00084 3.01061 D77 1.20079 0.00000 0.00056 0.00011 0.00067 1.20146 D78 -1.95400 0.00000 0.00056 0.00017 0.00073 -1.95326 D79 -2.73537 0.00000 0.00049 0.00014 0.00063 -2.73474 D80 0.39302 0.00000 0.00049 0.00021 0.00070 0.39372 D81 0.00917 -0.00000 -0.00002 -0.00018 -0.00020 0.00897 D82 -3.13953 -0.00000 0.00007 -0.00011 -0.00003 -3.13956 D83 -3.12914 -0.00000 -0.00044 -0.00003 -0.00047 -3.12961 D84 0.00535 0.00000 -0.00034 0.00004 -0.00030 0.00504 D85 -3.03414 -0.00000 -0.00374 0.00006 -0.00368 -3.03782 D86 0.10855 -0.00000 -0.00369 0.00006 -0.00363 0.10492 D87 0.11485 -0.00000 -0.00384 -0.00002 -0.00386 0.11100 D88 -3.02564 -0.00000 -0.00379 -0.00002 -0.00381 -3.02945 D89 -3.13417 -0.00000 -0.00016 -0.00000 -0.00016 -3.13433 D90 0.01499 -0.00000 -0.00043 -0.00001 -0.00044 0.01455 D91 0.00633 -0.00000 -0.00021 -0.00000 -0.00021 0.00612 D92 -3.12769 -0.00000 -0.00049 -0.00000 -0.00049 -3.12818 D93 3.13555 0.00000 0.00012 0.00001 0.00012 3.13567 D94 -0.00475 0.00000 0.00009 0.00001 0.00010 -0.00465 D95 -0.00497 0.00000 0.00017 0.00000 0.00017 -0.00480 D96 3.13792 0.00000 0.00015 0.00000 0.00015 3.13807 D97 -0.00324 0.00000 0.00011 -0.00000 0.00011 -0.00313 D98 -3.14117 -0.00000 -0.00003 0.00000 -0.00003 -3.14120 D99 3.13089 0.00000 0.00039 -0.00000 0.00039 3.13127 D100 -0.00704 0.00000 0.00024 0.00000 0.00024 -0.00680 D101 -0.00126 -0.00000 0.00003 0.00000 0.00003 -0.00123 D102 -3.14081 -0.00000 -0.00005 0.00000 -0.00004 -3.14085 D103 3.13668 0.00000 0.00017 -0.00000 0.00017 3.13685 D104 -0.00287 0.00000 0.00010 0.00000 0.00010 -0.00277 D105 0.00260 0.00000 -0.00007 0.00000 -0.00007 0.00253 D106 -3.14026 -0.00000 -0.00005 -0.00000 -0.00006 -3.14032 D107 -3.14104 0.00000 0.00001 -0.00000 0.00001 -3.14103 D108 -0.00072 -0.00000 0.00002 -0.00001 0.00002 -0.00070 D109 0.00056 -0.00000 -0.00003 -0.00000 -0.00003 0.00052 D110 3.14084 -0.00000 -0.00001 -0.00000 -0.00001 3.14083 D111 -3.13976 0.00000 -0.00005 0.00000 -0.00005 -3.13980 D112 0.00053 0.00000 -0.00003 0.00000 -0.00002 0.00050 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.012054 0.000006 NO RMS Displacement 0.002068 0.000004 NO Predicted change in Energy=-1.308912D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632403 5.306309 7.291110 2 9 0 -1.111641 7.931983 3.836898 3 9 0 3.891770 9.619233 3.880841 4 8 0 3.110291 5.625395 4.902694 5 1 0 3.254843 5.387533 3.965212 6 7 0 5.262931 7.450618 0.952922 7 7 0 4.353524 6.047982 2.460419 8 7 0 4.953113 7.084540 3.084600 9 7 0 2.052043 7.542989 8.479013 10 7 0 -0.383603 9.408110 15.451315 11 6 0 4.562581 6.313542 1.183536 12 6 0 5.486813 7.909943 2.172327 13 6 0 4.937918 7.171401 4.536802 14 6 0 3.536646 6.927363 5.062659 15 6 0 2.418992 8.007295 4.925118 16 6 0 1.062287 7.514287 4.590383 17 6 0 0.117846 8.367688 4.151119 18 6 0 0.349241 9.798590 4.255935 19 6 0 1.637688 10.183494 4.202698 20 6 0 2.661754 9.346412 4.363985 21 6 0 3.071414 7.578800 6.295595 22 6 0 2.289923 6.919777 7.362700 23 6 0 0.996995 5.527208 8.867695 24 6 0 1.318851 6.766581 9.349642 25 6 0 0.952105 7.318224 10.667711 26 6 0 0.315616 6.528865 11.634964 27 6 0 -0.031342 7.061535 12.866211 28 6 0 0.261135 8.401782 13.146770 29 6 0 0.900911 9.199777 12.192248 30 6 0 1.242141 8.656445 10.962714 31 6 0 -0.096018 8.959139 14.423360 32 1 0 4.196859 5.665072 0.400668 33 1 0 6.012993 8.814706 2.440163 34 1 0 0.831249 6.463582 4.714877 35 1 0 -0.480358 10.435696 4.557289 36 1 0 3.699251 8.371702 6.689844 37 1 0 0.427552 4.741267 9.341731 38 1 0 0.092761 5.486967 11.432569 39 1 0 -0.523293 6.447255 13.611757 40 1 0 1.125469 10.236502 12.416562 41 1 0 1.737210 9.264932 10.215441 42 1 0 5.324833 8.146322 4.822311 43 1 0 5.581301 6.389158 4.948592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.133763 0.000000 3 F 5.944408 5.280423 0.000000 4 O 2.826748 4.927573 4.195907 0.000000 5 H 3.701419 5.055381 4.280196 0.977929 0.000000 6 N 7.612583 7.013145 3.893030 4.854482 4.166849 7 N 5.593760 5.942406 3.871001 2.772889 1.976789 8 N 5.646587 6.169713 2.860965 2.971626 2.557231 9 N 2.567089 5.631114 5.370155 4.193699 5.144620 10 N 9.352967 11.730459 12.336906 11.738383 12.701728 11 C 6.848570 6.469658 4.318916 4.051521 3.210201 12 C 6.916453 6.805210 2.895662 4.280410 3.815583 13 C 4.689478 6.137224 2.741641 2.421617 2.518261 14 C 3.349620 4.911041 2.961245 1.379307 1.911774 15 C 3.675863 3.695303 2.420317 2.480291 2.912597 16 C 3.534703 2.338412 3.597252 2.803528 3.117888 17 C 4.639554 1.341720 3.985212 4.127924 4.330893 18 C 5.571299 2.407071 3.566844 5.045517 5.290035 19 C 5.772802 3.572384 2.345819 4.840952 5.066836 20 C 5.094120 4.064105 1.349369 3.786470 4.022872 21 C 2.868103 4.864965 3.266097 2.399473 3.204056 22 C 1.743770 5.002647 4.687891 2.898285 3.849904 23 C 1.714106 5.961393 7.070580 4.494096 5.399234 24 C 2.543278 6.136432 6.683212 4.928175 5.885739 25 C 3.988990 7.162106 7.745830 6.384267 7.345316 26 C 4.700813 8.050816 9.081062 7.345062 8.292575 27 C 6.077056 9.135274 10.132596 8.680436 9.634785 28 C 6.763954 9.422258 10.026023 9.153731 10.116767 29 C 6.302009 8.687321 8.843114 8.413986 9.367941 30 C 4.985618 7.539389 7.622363 7.028591 7.981340 31 C 8.197535 10.684555 11.290832 10.584770 11.548051 32 H 7.360933 6.717643 5.276369 4.631462 3.697350 33 H 7.418228 7.313719 2.687454 4.966029 4.656037 34 H 2.935661 2.588797 4.474432 2.435542 2.755665 35 H 6.184508 2.680683 4.498855 6.012575 6.307633 36 H 3.745665 5.610467 3.079594 3.329111 4.065265 37 H 2.444583 6.546218 8.100412 5.261542 6.108861 38 H 4.422083 8.069876 9.409394 7.194715 8.109875 39 H 6.774907 9.904466 11.146522 9.472390 10.414084 40 H 7.129799 9.161119 8.993997 9.036594 9.973567 41 H 4.922742 7.111858 6.700359 6.584593 7.510179 42 H 5.272066 6.514997 2.260421 3.356446 3.553927 43 H 4.717388 6.957848 3.798420 2.586761 2.717112 6 7 8 9 10 6 N 0.000000 7 N 2.250991 0.000000 8 N 2.184961 1.350393 0.000000 9 N 8.182932 6.614781 6.142156 0.000000 10 N 15.681790 14.230046 13.668034 7.617352 0.000000 11 C 1.355219 1.320855 2.088300 7.812703 15.414623 12 C 1.322139 2.198690 1.341032 7.190729 14.595815 13 C 3.609403 2.432067 1.454877 4.899733 12.346986 14 C 4.488184 2.865702 2.437991 3.775516 11.377462 15 C 4.916932 3.695411 3.265081 3.602832 10.982606 16 C 5.557031 4.185575 4.194115 4.012715 11.119218 17 C 6.127103 5.116685 5.115051 4.811643 11.359065 18 C 6.369240 5.772800 5.471173 5.081501 11.226133 19 C 5.583193 5.245356 4.673939 5.042898 11.455052 20 C 4.689937 4.167168 3.464567 4.534042 11.498125 21 C 5.776100 4.323861 3.754407 2.409920 9.955438 22 C 7.085607 5.389882 5.042010 1.300437 8.874979 23 C 9.194637 7.251943 7.177767 2.308154 7.766048 24 C 9.302074 7.562209 7.249807 1.377815 6.863413 25 C 10.629106 8.974564 8.577077 2.459834 5.388377 26 C 11.808116 10.035349 9.742889 3.742146 4.831510 27 C 13.042514 11.337321 10.978399 4.880553 3.509026 28 C 13.214106 11.682727 11.180208 5.072753 2.596019 29 C 12.182332 10.796427 10.190379 4.225892 3.509259 30 C 10.854341 9.421985 8.849117 2.839805 4.832762 31 C 14.575550 13.091417 12.552901 6.477261 1.158004 32 H 2.151666 2.100890 3.128945 8.566590 16.171361 33 H 2.152955 3.226300 2.128878 7.333083 14.510639 34 H 5.896300 4.202586 4.475842 4.101729 11.198983 35 H 7.408612 6.856771 6.551463 5.491877 10.942810 36 H 6.017123 4.869885 4.028243 2.569277 9.721482 37 H 10.054531 8.029521 8.069902 3.351552 7.730745 38 H 11.849456 9.948282 9.791009 4.097500 5.634945 39 H 13.954685 12.177648 11.883526 5.846200 3.488574 40 H 12.501791 11.273367 10.567461 4.859819 3.489020 41 H 10.075550 8.793988 8.120655 2.465642 5.650905 42 H 3.931922 3.305300 2.070072 4.944354 12.130708 43 H 4.146497 2.795503 2.086298 5.123560 12.449954 11 12 13 14 15 11 C 0.000000 12 C 2.092943 0.000000 13 C 3.481550 2.537217 0.000000 14 C 4.059176 3.622517 1.516457 0.000000 15 C 4.632840 4.122967 2.682256 1.560231 0.000000 16 C 5.029956 5.057664 3.891139 2.586499 1.481808 17 C 5.725533 5.740292 4.981259 3.820161 2.454430 18 C 6.271956 5.856881 5.294994 4.365123 2.817873 19 C 5.713743 4.909908 4.480608 3.866259 2.422430 20 C 4.788184 3.853280 3.153008 2.665592 1.472086 21 C 5.473353 4.790109 2.596760 1.470014 1.577172 22 C 6.611698 6.175799 3.880836 2.616212 2.672295 23 C 8.507527 8.406178 6.082013 4.784199 4.869992 24 C 8.798426 8.378128 6.035309 4.829357 4.725049 25 C 10.197769 9.648070 7.314117 6.184597 5.966905 26 C 11.283414 10.871530 8.494848 7.330010 7.185540 27 C 12.575711 12.063539 9.699726 8.581607 8.364183 28 C 12.883405 12.165032 9.875104 8.846227 8.509261 29 C 11.955330 11.094727 8.889184 7.933600 7.519159 30 C 10.589940 9.790066 7.560190 6.562402 6.185381 31 C 14.282670 13.503948 11.237462 10.244368 9.871569 32 H 1.080346 3.137228 4.463832 4.874773 5.396060 33 H 3.152560 1.080370 2.872653 4.070853 4.443395 34 H 5.139622 5.498254 4.171025 2.766807 2.224451 35 H 7.335230 6.904680 6.325643 5.357249 3.799823 36 H 5.941446 4.880221 2.758733 2.181808 2.210455 37 H 9.280444 9.329361 7.023980 5.723281 5.842880 38 H 11.211833 10.987206 8.594444 7.383146 7.355972 39 H 13.429247 13.004668 10.616215 9.476323 9.303143 40 H 12.384838 11.374469 9.274709 8.416892 7.922392 41 H 9.913058 8.977037 6.846484 5.937454 5.480328 42 H 4.144973 2.665432 1.087056 2.177439 2.910981 43 H 3.901173 3.166916 1.093351 2.117378 3.552340 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416264 1.453276 0.000000 19 C 2.757907 2.368487 1.345764 0.000000 20 C 2.442588 2.733987 2.358783 1.332453 0.000000 21 C 2.636001 3.734258 4.061762 3.635962 2.650168 22 C 3.089704 4.138673 4.658948 4.589430 3.875449 23 C 4.716794 5.575600 6.319226 6.622211 6.135238 24 C 4.824462 5.570511 6.006585 6.186112 5.771974 25 C 6.081488 6.653069 6.901198 7.104660 6.839109 26 C 7.152251 7.708976 8.071078 8.387060 8.143100 27 C 8.360044 8.813689 9.042852 9.358886 9.206589 28 C 8.639516 8.996856 9.000321 9.223113 9.153830 29 C 7.788149 8.121903 7.977968 8.083529 8.025195 30 C 6.476378 6.909793 6.861679 6.941624 6.784878 31 C 10.005833 10.291476 10.211731 10.438712 10.437735 32 H 5.549671 6.165092 6.837632 6.435908 5.622872 33 H 5.551940 6.154670 6.028528 4.911558 3.900591 34 H 1.082986 2.110067 3.400770 3.840627 3.432869 35 H 3.303858 2.190771 1.088555 2.162281 3.331182 36 H 3.477999 4.389943 4.379782 3.703853 2.726917 37 H 5.537855 6.339502 7.172724 7.582343 7.139816 38 H 7.201772 7.830625 8.376154 8.758721 8.453397 39 H 9.221595 9.674853 9.976180 10.351798 10.201516 40 H 8.286346 8.533775 8.209149 8.229990 8.245994 41 H 5.929718 6.340614 6.142227 6.083316 5.924606 42 H 4.315387 5.254733 5.273262 4.257820 2.956733 43 H 4.670730 5.865141 6.283188 5.523172 4.196531 21 22 23 24 25 21 C 0.000000 22 C 1.477752 0.000000 23 C 3.889466 2.424030 0.000000 24 C 3.613638 2.216842 1.368178 0.000000 25 C 4.865673 3.587704 2.539648 1.475167 0.000000 26 C 6.099644 4.722600 3.020824 2.507128 1.401351 27 C 7.284755 5.974697 4.404517 3.778396 2.422078 28 C 7.450743 6.306170 5.207220 4.267414 2.792359 29 C 6.489158 5.518359 4.954760 3.765039 2.422205 30 C 5.127335 4.132066 3.773768 2.485854 1.400708 31 C 8.831678 7.726877 6.621045 5.705416 4.230374 32 H 6.299138 7.326702 9.052551 9.464691 10.893737 33 H 5.004469 6.456267 8.790964 8.600621 9.774692 34 H 2.959852 3.057255 4.260301 4.670183 6.015086 35 H 4.878386 5.282657 6.697419 6.298110 7.007699 36 H 1.085497 2.132375 4.487356 3.913724 4.947732 37 H 4.931587 3.482944 1.080129 2.212776 2.945181 38 H 6.295764 4.841932 2.719897 2.734830 2.162633 39 H 8.229736 6.869366 5.065954 4.654148 3.406287 40 H 6.950994 6.156147 5.898170 4.635056 3.406594 41 H 4.470832 3.734083 4.041648 2.677011 2.147233 42 H 2.751462 4.143509 6.477274 6.200669 7.346782 43 H 3.086940 4.116144 6.092470 6.138418 7.416262 26 27 28 29 30 26 C 0.000000 27 C 1.385672 0.000000 28 C 2.407559 1.400185 0.000000 29 C 2.790503 2.428045 1.399007 0.000000 30 C 2.415982 2.790842 2.407764 1.386867 0.000000 31 C 3.721669 2.455564 1.438015 2.455532 3.722682 32 H 11.917198 13.236977 13.617731 12.743577 11.368178 33 H 11.055748 12.178263 12.160831 11.017478 9.768314 34 H 6.939579 8.218629 8.670551 7.962581 6.634225 35 H 8.123447 8.979129 8.858092 7.856716 6.867474 36 H 6.268911 7.333578 7.315288 6.228391 4.937194 37 H 2.909804 4.244548 5.282555 5.312987 4.315063 38 H 1.084518 2.133072 3.385702 3.874942 3.404032 39 H 2.148985 1.084064 2.156784 3.408774 3.874882 40 H 3.874704 3.408932 2.155568 1.084224 2.150318 41 H 3.394413 3.874186 3.393599 2.147418 1.083405 42 H 8.609337 9.724696 9.746943 8.660070 7.391424 43 H 8.512024 9.728441 9.978223 9.070622 7.754906 31 32 33 34 35 31 C 0.000000 32 H 15.030487 0.000000 33 H 13.451316 4.168702 0.000000 34 H 10.066889 5.529679 6.128017 0.000000 35 H 9.983350 7.868462 7.019505 4.186028 0.000000 36 H 8.634606 6.864924 4.858955 3.970749 5.126109 37 H 6.624766 9.746984 9.768404 4.953495 7.492776 38 H 4.586550 11.771923 11.268823 6.828362 8.490456 39 H 2.674102 14.050784 13.157978 8.999418 9.894083 40 H 2.674121 13.217909 11.199908 8.581226 8.024121 41 H 4.600089 10.739582 8.884817 6.238953 6.188940 42 H 11.055607 5.194214 2.568060 4.799527 6.245936 43 H 11.340546 4.808803 3.515943 4.756381 7.298719 36 37 38 39 40 36 H 0.000000 37 H 5.560268 0.000000 38 H 6.619812 2.244941 0.000000 39 H 8.333442 4.695490 2.459784 0.000000 40 H 6.549590 6.335558 4.959114 4.301779 0.000000 41 H 4.132469 4.789794 4.296351 4.958240 2.482561 42 H 2.486160 7.483510 8.839811 10.693071 8.926150 43 H 3.241073 6.969674 8.542833 10.598108 9.509315 41 42 43 41 H 0.000000 42 H 6.573293 0.000000 43 H 7.126487 1.780266 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275791 0.0637655 0.0618762 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2232796594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.003365 -0.002347 0.001585 Rot= 1.000000 0.000048 -0.000014 -0.000126 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1856 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3285 2676. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320832 A.U. after 7 cycles NFock= 7 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 0.000008304 0.000006566 0.000000248 2 9 0.000000738 0.000005600 -0.000001594 3 9 0.000005219 0.000000128 -0.000000668 4 8 -0.000000043 0.000006415 0.000008461 5 1 0.000000022 0.000003625 -0.000005156 6 7 -0.000000239 -0.000010159 0.000015284 7 7 -0.000000749 0.000001535 -0.000002737 8 7 0.000003605 -0.000000566 0.000002006 9 7 0.000004334 0.000003962 -0.000001644 10 7 -0.000001206 -0.000005301 0.000006447 11 6 -0.000001417 0.000008372 -0.000020991 12 6 -0.000001896 0.000018279 -0.000006663 13 6 0.000009225 0.000005666 0.000003148 14 6 -0.000003343 -0.000032273 0.000000009 15 6 0.000003308 0.000026332 0.000029655 16 6 0.000007525 -0.000007067 -0.000001425 17 6 -0.000000859 -0.000004844 0.000000181 18 6 -0.000001931 0.000023218 0.000001028 19 6 -0.000003240 -0.000028129 0.000010099 20 6 -0.000002684 0.000007604 -0.000012492 21 6 -0.000003739 0.000007869 -0.000029204 22 6 -0.000005959 -0.000001281 -0.000002172 23 6 -0.000011263 -0.000008806 0.000007122 24 6 0.000001147 -0.000005972 -0.000003158 25 6 -0.000001774 -0.000009414 -0.000001506 26 6 -0.000006820 -0.000007574 0.000012074 27 6 -0.000000447 -0.000018109 -0.000009728 28 6 -0.000001506 0.000004342 0.000010806 29 6 0.000004773 -0.000002509 -0.000009437 30 6 0.000003068 0.000018771 0.000008902 31 6 0.000004571 -0.000003087 -0.000016167 32 1 -0.000000859 0.000000887 0.000002961 33 1 0.000001892 -0.000001692 0.000000764 34 1 -0.000001358 0.000004093 0.000001989 35 1 -0.000002122 -0.000000498 -0.000001584 36 1 0.000001968 -0.000006083 0.000002988 37 1 0.000000226 -0.000000288 -0.000001666 38 1 -0.000000628 -0.000000294 -0.000001322 39 1 -0.000000350 -0.000003827 -0.000000645 40 1 0.000000624 -0.000000934 0.000000713 41 1 -0.000001558 -0.000002381 0.000004073 42 1 -0.000000369 0.000001421 -0.000000744 43 1 -0.000004188 0.000006402 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032273 RMS 0.000008580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017925 RMS 0.000004136 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 23 24 25 DE= -1.97D-08 DEPred=-1.31D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.84D-03 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00010 0.00144 0.00255 0.00923 0.01124 Eigenvalues --- 0.01320 0.01454 0.01549 0.01704 0.01787 Eigenvalues --- 0.01800 0.01870 0.01876 0.02048 0.02075 Eigenvalues --- 0.02096 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02207 0.02213 0.02350 0.02394 Eigenvalues --- 0.02423 0.02503 0.02528 0.02579 0.02584 Eigenvalues --- 0.02996 0.03230 0.04352 0.04779 0.05546 Eigenvalues --- 0.05773 0.05867 0.06554 0.06739 0.07090 Eigenvalues --- 0.08521 0.09114 0.09610 0.10541 0.12373 Eigenvalues --- 0.13008 0.15168 0.15827 0.15862 0.15983 Eigenvalues --- 0.15995 0.16000 0.16006 0.16066 0.16127 Eigenvalues --- 0.16553 0.17374 0.17824 0.20443 0.21234 Eigenvalues --- 0.22012 0.22502 0.22847 0.22918 0.23668 Eigenvalues --- 0.23820 0.24194 0.24280 0.24634 0.24786 Eigenvalues --- 0.25000 0.25227 0.26040 0.27046 0.27880 Eigenvalues --- 0.29799 0.30226 0.30764 0.31304 0.32798 Eigenvalues --- 0.33357 0.33978 0.34427 0.34797 0.34957 Eigenvalues --- 0.35010 0.35157 0.35236 0.35300 0.35409 Eigenvalues --- 0.35432 0.35456 0.35586 0.35718 0.35878 Eigenvalues --- 0.35982 0.36118 0.37378 0.40379 0.41938 Eigenvalues --- 0.42501 0.43385 0.45752 0.45994 0.46679 Eigenvalues --- 0.46867 0.47728 0.48213 0.48880 0.50427 Eigenvalues --- 0.50833 0.51747 0.51921 0.53559 0.54378 Eigenvalues --- 0.55128 0.56817 0.58388 0.59938 0.64069 Eigenvalues --- 0.66855 0.71998 1.30316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.10816591D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40292 -1.40292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00291696 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000585 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 3.29525 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00001 -0.00000 -0.00001 3.23918 R3 2.53548 -0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00001 0.00001 -0.00001 2.54993 R5 1.84802 0.00000 0.00002 -0.00001 0.00002 1.84803 R6 2.60651 -0.00001 0.00003 -0.00001 0.00002 2.60653 R7 2.56099 -0.00001 -0.00001 -0.00000 -0.00001 2.56098 R8 2.49848 -0.00000 0.00000 0.00000 0.00000 2.49849 R9 2.55187 0.00001 0.00001 -0.00000 0.00001 2.55188 R10 2.49605 0.00000 0.00000 0.00000 0.00000 2.49606 R11 2.53418 0.00001 -0.00001 0.00000 -0.00000 2.53418 R12 2.74932 0.00001 0.00000 0.00001 0.00001 2.74933 R13 2.45747 0.00000 -0.00002 0.00000 -0.00002 2.45745 R14 2.60369 0.00001 0.00001 0.00001 0.00002 2.60372 R15 2.18831 0.00000 -0.00000 0.00000 -0.00000 2.18831 R16 2.04156 -0.00000 0.00001 -0.00000 0.00000 2.04156 R17 2.04160 -0.00000 0.00001 -0.00000 0.00000 2.04160 R18 2.86569 0.00001 -0.00001 0.00001 -0.00000 2.86569 R19 2.05424 0.00000 0.00001 -0.00000 0.00000 2.05424 R20 2.06613 -0.00001 0.00001 -0.00001 -0.00000 2.06613 R21 2.94841 0.00001 -0.00010 0.00006 -0.00004 2.94837 R22 2.77792 -0.00001 0.00002 -0.00001 0.00001 2.77793 R23 2.80021 0.00000 0.00003 -0.00001 0.00002 2.80023 R24 2.78184 -0.00000 0.00004 -0.00001 0.00004 2.78188 R25 2.98042 -0.00001 0.00001 -0.00005 -0.00004 2.98038 R26 2.54462 0.00001 -0.00001 0.00001 0.00000 2.54462 R27 2.04655 -0.00000 0.00001 -0.00000 0.00000 2.04655 R28 2.74629 0.00000 0.00001 0.00000 0.00002 2.74631 R29 2.54313 -0.00001 -0.00004 0.00000 -0.00003 2.54309 R30 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R31 2.51797 -0.00001 -0.00003 -0.00001 -0.00003 2.51794 R32 2.79255 0.00001 0.00001 0.00001 0.00002 2.79257 R33 2.05129 -0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58548 0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04115 -0.00000 -0.00000 -0.00000 -0.00001 2.04114 R36 2.78766 0.00000 0.00002 0.00000 0.00002 2.78768 R37 2.64817 0.00001 0.00001 0.00001 0.00002 2.64819 R38 2.64696 0.00002 -0.00000 0.00001 0.00001 2.64697 R39 2.61854 -0.00001 -0.00002 -0.00001 -0.00002 2.61852 R40 2.04944 -0.00000 -0.00000 -0.00000 -0.00001 2.04944 R41 2.64597 0.00001 0.00001 0.00001 0.00002 2.64598 R42 2.04858 0.00000 0.00001 -0.00000 0.00001 2.04859 R43 2.64374 0.00000 -0.00002 0.00001 -0.00001 2.64373 R44 2.71745 -0.00001 0.00001 -0.00001 -0.00001 2.71745 R45 2.62080 -0.00001 0.00001 -0.00001 -0.00000 2.62080 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04734 -0.00000 -0.00001 -0.00000 -0.00001 2.04733 A1 1.55357 0.00001 0.00000 0.00000 0.00001 1.55358 A2 1.87034 -0.00001 -0.00001 0.00000 -0.00001 1.87033 A3 1.79471 0.00001 0.00004 -0.00001 0.00003 1.79474 A4 1.79490 0.00000 0.00001 0.00000 0.00002 1.79492 A5 1.91211 -0.00000 0.00001 -0.00001 -0.00000 1.91210 A6 2.09736 0.00000 0.00003 0.00000 0.00003 2.09739 A7 2.27370 -0.00000 -0.00003 0.00001 -0.00003 2.27367 A8 1.94950 -0.00000 0.00004 -0.00001 0.00003 1.94953 A9 1.99872 -0.00001 -0.00003 0.00000 -0.00003 1.99869 A10 2.15947 0.00001 0.00001 0.00001 0.00002 2.15948 A11 2.12500 -0.00000 0.00003 -0.00001 0.00001 2.12501 A12 1.92431 -0.00000 -0.00003 0.00001 -0.00002 1.92430 A13 2.21688 0.00000 -0.00001 0.00000 -0.00001 2.21687 A14 2.14199 0.00000 0.00003 -0.00001 0.00002 2.14201 A15 1.92428 0.00000 -0.00003 0.00001 -0.00002 1.92426 A16 1.88808 -0.00000 -0.00001 0.00000 -0.00001 1.88807 A17 1.90401 0.00000 0.00001 0.00001 0.00002 1.90403 A18 1.96291 0.00000 0.00000 0.00001 0.00001 1.96292 A19 1.87341 -0.00000 0.00003 -0.00003 0.00000 1.87341 A20 1.91058 0.00000 0.00001 -0.00001 0.00000 1.91058 A21 1.97939 0.00000 -0.00004 0.00001 -0.00003 1.97936 A22 2.00612 0.00000 0.00000 0.00002 0.00002 2.00614 A23 2.00176 -0.00000 0.00002 -0.00000 0.00002 2.00178 A24 2.11761 -0.00000 0.00001 -0.00000 0.00001 2.11762 A25 2.10827 0.00000 0.00000 -0.00001 -0.00000 2.10827 A26 2.03252 -0.00000 0.00006 -0.00004 0.00001 2.03253 A27 2.14732 0.00000 0.00000 -0.00002 -0.00002 2.14730 A28 1.94715 -0.00000 -0.00000 -0.00000 -0.00001 1.94715 A29 2.07675 -0.00000 -0.00010 0.00001 -0.00009 2.07666 A30 2.10616 0.00001 0.00003 0.00006 0.00009 2.10625 A31 2.10017 0.00000 -0.00001 0.00002 0.00001 2.10018 A32 2.08535 0.00000 -0.00002 -0.00000 -0.00002 2.08533 A33 2.09757 -0.00000 0.00003 -0.00001 0.00001 2.09758 A34 2.10982 0.00001 0.00001 0.00000 0.00001 2.10983 A35 2.07434 -0.00000 0.00001 -0.00000 0.00000 2.07434 A36 2.08152 -0.00000 -0.00001 -0.00000 -0.00001 2.08150 A37 2.01661 -0.00001 -0.00005 -0.00002 -0.00006 2.01655 A38 2.06563 0.00000 0.00004 -0.00000 0.00004 2.06567 A39 2.18121 0.00001 -0.00000 0.00002 0.00002 2.18123 A40 2.15478 0.00002 0.00009 0.00002 0.00011 2.15490 A41 2.06091 0.00000 0.00004 0.00000 0.00004 2.06095 A42 2.12966 0.00001 0.00004 -0.00000 0.00004 2.12969 A43 2.08389 -0.00001 -0.00010 0.00001 -0.00009 2.08380 A44 2.18388 -0.00001 -0.00001 -0.00002 -0.00003 2.18385 A45 2.03227 0.00000 0.00003 -0.00001 0.00002 2.03229 A46 2.12925 -0.00000 -0.00014 -0.00001 -0.00015 2.12910 A47 1.93521 0.00000 0.00002 0.00002 0.00004 1.93525 A48 1.94911 0.00000 0.00007 -0.00000 0.00007 1.94918 A49 1.99291 -0.00000 -0.00002 0.00000 -0.00002 1.99289 A50 2.19247 -0.00001 -0.00001 -0.00002 -0.00002 2.19245 A51 2.09773 0.00001 0.00003 0.00001 0.00004 2.09777 A52 1.93214 -0.00001 0.00002 -0.00001 0.00001 1.93215 A53 2.10055 0.00000 -0.00009 0.00000 -0.00008 2.10046 A54 2.25050 0.00000 0.00007 0.00001 0.00007 2.25057 A55 1.99660 0.00000 -0.00004 0.00001 -0.00003 1.99657 A56 2.07850 0.00000 -0.00002 -0.00000 -0.00002 2.07848 A57 2.20807 -0.00001 0.00006 -0.00001 0.00006 2.20812 A58 2.11648 -0.00000 0.00004 -0.00001 0.00003 2.11651 A59 2.08745 0.00000 0.00000 -0.00000 0.00000 2.08745 A60 2.07926 0.00000 -0.00004 0.00001 -0.00004 2.07922 A61 2.10656 -0.00000 0.00002 -0.00000 0.00002 2.10658 A62 2.10095 0.00000 0.00004 0.00000 0.00005 2.10100 A63 2.07565 0.00000 -0.00006 0.00000 -0.00006 2.07559 A64 2.08713 -0.00000 0.00002 -0.00001 0.00001 2.08714 A65 2.10237 0.00000 -0.00000 0.00000 -0.00000 2.10237 A66 2.09368 0.00000 -0.00001 0.00001 -0.00001 2.09367 A67 2.09994 0.00000 -0.00003 0.00001 -0.00002 2.09992 A68 2.09093 -0.00000 0.00001 -0.00001 0.00001 2.09094 A69 2.09231 -0.00000 0.00002 -0.00001 0.00002 2.09233 A70 2.08741 -0.00000 0.00002 -0.00001 0.00001 2.08742 A71 2.09321 0.00000 -0.00001 0.00001 -0.00000 2.09320 A72 2.10257 0.00000 -0.00001 0.00000 -0.00001 2.10257 A73 2.10605 -0.00000 0.00002 -0.00000 0.00002 2.10607 A74 2.07823 0.00000 -0.00001 0.00001 -0.00001 2.07823 A75 2.09890 -0.00000 -0.00000 -0.00000 -0.00001 2.09889 A76 3.14172 -0.00001 -0.00003 -0.00002 -0.00005 3.14167 A77 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D1 0.00870 0.00000 -0.00012 0.00016 0.00004 0.00874 D2 3.13785 0.00000 -0.00003 0.00007 0.00004 3.13789 D3 -0.00956 -0.00000 0.00022 -0.00016 0.00006 -0.00950 D4 3.12931 -0.00000 0.00056 -0.00006 0.00051 3.12982 D5 -0.89698 -0.00000 -0.00017 -0.00004 -0.00021 -0.89719 D6 1.64624 0.00000 -0.00020 -0.00001 -0.00020 1.64603 D7 2.86593 -0.00000 -0.00016 -0.00004 -0.00020 2.86573 D8 -0.00676 -0.00000 -0.00001 -0.00001 -0.00002 -0.00678 D9 3.13452 -0.00000 -0.00000 0.00000 0.00000 3.13452 D10 0.00556 0.00000 0.00002 -0.00001 0.00001 0.00556 D11 -3.13091 -0.00000 0.00005 -0.00003 0.00001 -3.13090 D12 -0.00126 0.00000 0.00002 -0.00004 -0.00001 -0.00128 D13 3.13382 -0.00000 0.00001 -0.00002 -0.00001 3.13381 D14 0.00507 0.00000 -0.00001 0.00003 0.00002 0.00509 D15 -3.13622 -0.00000 -0.00002 0.00002 0.00000 -3.13622 D16 -0.00288 -0.00000 -0.00003 0.00003 0.00000 -0.00288 D17 3.13384 0.00000 -0.00005 0.00005 -0.00000 3.13384 D18 -3.13710 -0.00000 -0.00001 0.00001 0.00000 -3.13710 D19 -0.00038 0.00000 -0.00004 0.00003 -0.00001 -0.00038 D20 -0.82980 0.00000 0.00020 0.00008 0.00028 -0.82952 D21 -2.98284 0.00000 0.00023 0.00006 0.00029 -2.98255 D22 1.22334 0.00000 0.00022 0.00006 0.00028 1.22362 D23 2.30375 0.00000 0.00019 0.00010 0.00028 2.30404 D24 0.15072 0.00000 0.00021 0.00008 0.00029 0.15101 D25 -1.92629 0.00000 0.00021 0.00008 0.00029 -1.92601 D26 -0.00523 -0.00000 -0.00002 -0.00012 -0.00013 -0.00536 D27 -3.13512 -0.00000 -0.00010 -0.00003 -0.00013 -3.13525 D28 -0.00246 -0.00000 0.00020 -0.00001 0.00018 -0.00228 D29 -3.13768 0.00000 -0.00002 0.00003 0.00000 -3.13767 D30 1.20690 0.00000 -0.00009 0.00005 -0.00004 1.20685 D31 -1.29375 -0.00000 -0.00006 0.00001 -0.00005 -1.29380 D32 -2.59797 0.00000 -0.00009 0.00005 -0.00004 -2.59801 D33 -2.96746 0.00000 -0.00013 0.00006 -0.00007 -2.96753 D34 0.81508 -0.00000 -0.00010 0.00002 -0.00008 0.81500 D35 -0.48914 0.00000 -0.00013 0.00007 -0.00006 -0.48920 D36 -0.86504 -0.00000 -0.00010 0.00005 -0.00006 -0.86510 D37 2.91750 -0.00000 -0.00007 0.00000 -0.00007 2.91743 D38 1.61328 0.00000 -0.00010 0.00005 -0.00005 1.61322 D39 -0.04044 -0.00000 0.00018 -0.00005 0.00013 -0.04030 D40 -2.56088 0.00000 0.00008 0.00007 0.00016 -2.56073 D41 2.45117 0.00000 0.00013 -0.00001 0.00013 2.45130 D42 -0.06927 0.00001 0.00004 0.00011 0.00015 -0.06912 D43 0.07425 0.00000 -0.00021 0.00001 -0.00019 0.07406 D44 2.66909 -0.00000 0.00001 -0.00006 -0.00005 2.66904 D45 -2.39620 -0.00000 -0.00019 0.00001 -0.00018 -2.39638 D46 0.19864 -0.00001 0.00003 -0.00006 -0.00003 0.19860 D47 -2.87223 0.00000 -0.00024 0.00018 -0.00007 -2.87230 D48 0.28423 0.00000 -0.00015 0.00017 0.00002 0.28425 D49 -0.28291 -0.00000 -0.00016 0.00007 -0.00009 -0.28300 D50 2.87355 -0.00000 -0.00007 0.00006 -0.00000 2.87355 D51 2.29648 0.00000 -0.00026 0.00020 -0.00007 2.29641 D52 -0.83025 0.00000 -0.00017 0.00019 0.00002 -0.83023 D53 0.06580 -0.00000 0.00037 -0.00023 0.00015 0.06595 D54 3.06874 -0.00000 0.00022 -0.00018 0.00004 3.06878 D55 -2.48111 0.00000 0.00026 -0.00010 0.00016 -2.48095 D56 0.52183 0.00000 0.00011 -0.00005 0.00006 0.52188 D57 1.23345 -0.00000 0.00041 -0.00021 0.00020 1.23365 D58 -2.04680 -0.00000 0.00026 -0.00017 0.00010 -2.04670 D59 -0.20530 0.00000 0.00012 -0.00006 0.00007 -0.20523 D60 -2.55777 -0.00000 0.00015 -0.00007 0.00008 -2.55769 D61 2.32198 0.00000 -0.00001 0.00006 0.00005 2.32203 D62 -0.03049 0.00000 0.00002 0.00004 0.00006 -0.03042 D63 3.13425 -0.00000 0.00003 -0.00001 0.00002 3.13427 D64 -0.20961 -0.00000 0.00006 -0.00004 0.00002 -0.20959 D65 -0.02231 -0.00000 -0.00006 -0.00001 -0.00007 -0.02238 D66 2.91701 -0.00000 -0.00003 -0.00004 -0.00007 2.91694 D67 -2.83272 0.00000 0.00009 -0.00004 0.00005 -2.83267 D68 0.51029 -0.00000 0.00012 -0.00002 0.00010 0.51039 D69 0.50700 -0.00000 0.00006 -0.00001 0.00005 0.50705 D70 -2.43317 -0.00000 0.00009 0.00001 0.00010 -2.43307 D71 -0.27130 0.00000 -0.00009 0.00002 -0.00007 -0.27137 D72 2.65374 0.00000 -0.00013 0.00000 -0.00012 2.65361 D73 2.74476 -0.00000 -0.00015 0.00006 -0.00009 2.74467 D74 -0.25251 -0.00000 0.00001 0.00001 0.00002 -0.25249 D75 -0.11785 -0.00000 0.00108 0.00009 0.00117 -0.11668 D76 3.01061 -0.00000 0.00117 -0.00001 0.00117 3.01178 D77 1.20146 0.00000 0.00094 0.00013 0.00107 1.20253 D78 -1.95326 0.00000 0.00103 0.00003 0.00106 -1.95220 D79 -2.73474 0.00000 0.00089 0.00016 0.00104 -2.73370 D80 0.39372 0.00000 0.00098 0.00006 0.00104 0.39476 D81 0.00897 0.00000 -0.00029 0.00013 -0.00015 0.00882 D82 -3.13956 0.00000 -0.00005 0.00009 0.00004 -3.13952 D83 -3.12961 -0.00000 -0.00066 0.00002 -0.00064 -3.13025 D84 0.00504 -0.00000 -0.00042 -0.00002 -0.00045 0.00459 D85 -3.03782 -0.00000 -0.00516 -0.00003 -0.00519 -3.04301 D86 0.10492 -0.00000 -0.00509 -0.00003 -0.00512 0.09979 D87 0.11100 -0.00000 -0.00541 0.00002 -0.00539 0.10561 D88 -3.02945 -0.00000 -0.00534 0.00002 -0.00533 -3.03477 D89 -3.13433 -0.00000 -0.00023 -0.00001 -0.00024 -3.13457 D90 0.01455 -0.00000 -0.00062 -0.00001 -0.00063 0.01392 D91 0.00612 -0.00000 -0.00030 -0.00000 -0.00030 0.00582 D92 -3.12818 -0.00000 -0.00069 -0.00000 -0.00069 -3.12888 D93 3.13567 0.00000 0.00018 0.00001 0.00018 3.13585 D94 -0.00465 0.00000 0.00014 0.00000 0.00015 -0.00450 D95 -0.00480 0.00000 0.00024 0.00000 0.00024 -0.00455 D96 3.13807 0.00000 0.00021 0.00000 0.00021 3.13827 D97 -0.00313 0.00000 0.00015 0.00000 0.00016 -0.00298 D98 -3.14120 0.00000 -0.00005 0.00000 -0.00004 -3.14125 D99 3.13127 0.00000 0.00054 0.00000 0.00055 3.13182 D100 -0.00680 0.00000 0.00034 0.00000 0.00034 -0.00645 D101 -0.00123 -0.00000 0.00004 0.00000 0.00004 -0.00119 D102 -3.14085 -0.00000 -0.00006 0.00001 -0.00006 -3.14091 D103 3.13685 0.00000 0.00024 -0.00000 0.00024 3.13710 D104 -0.00277 0.00000 0.00014 0.00000 0.00015 -0.00262 D105 0.00253 -0.00000 -0.00009 -0.00000 -0.00010 0.00244 D106 -3.14032 -0.00000 -0.00008 -0.00000 -0.00008 -3.14040 D107 -3.14103 -0.00000 0.00001 -0.00001 0.00000 -3.14103 D108 -0.00070 -0.00000 0.00002 -0.00001 0.00002 -0.00068 D109 0.00052 -0.00000 -0.00005 0.00000 -0.00005 0.00047 D110 3.14083 -0.00000 -0.00001 0.00000 -0.00001 3.14082 D111 -3.13980 0.00000 -0.00007 0.00000 -0.00006 -3.13987 D112 0.00050 0.00000 -0.00003 0.00000 -0.00003 0.00047 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.017017 0.000006 NO RMS Displacement 0.002917 0.000004 NO Predicted change in Energy=-1.554142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.635835 5.305186 7.292232 2 9 0 -1.112102 7.929960 3.839273 3 9 0 3.890560 9.619433 3.880098 4 8 0 3.111552 5.625381 4.902815 5 1 0 3.255646 5.387654 3.965221 6 7 0 5.261685 7.451351 0.952095 7 7 0 4.353209 6.048605 2.460016 8 7 0 4.952847 7.085310 3.083911 9 7 0 2.052595 7.542983 8.478993 10 7 0 -0.385549 9.409175 15.450111 11 6 0 4.561654 6.314149 1.183027 12 6 0 5.485996 7.910784 2.171383 13 6 0 4.938262 7.172258 4.536119 14 6 0 3.537334 6.927572 5.062588 15 6 0 2.419120 8.006959 4.925529 16 6 0 1.062451 7.513304 4.591556 17 6 0 0.117364 8.366241 4.152782 18 6 0 0.348169 9.797261 4.257401 19 6 0 1.636414 10.182666 4.203352 20 6 0 2.660992 9.346135 4.364100 21 6 0 3.072330 7.578818 6.295715 22 6 0 2.291425 6.919470 7.363064 23 6 0 0.999819 5.526199 8.868552 24 6 0 1.320021 6.766248 9.349868 25 6 0 0.952380 7.318234 10.667557 26 6 0 0.310970 6.530476 11.632877 27 6 0 -0.036499 7.063414 12.863849 28 6 0 0.260240 8.402385 13.146066 29 6 0 0.904720 9.198825 12.193421 30 6 0 1.246481 8.655222 10.964156 31 6 0 -0.097492 8.960027 14.422365 32 1 0 4.195732 5.665574 0.400339 33 1 0 6.012105 8.815672 2.438941 34 1 0 0.831969 6.462504 4.716301 35 1 0 -0.481499 10.434026 4.559282 36 1 0 3.699970 8.372004 6.689707 37 1 0 0.431614 4.739618 9.343007 38 1 0 0.084280 5.489681 11.429086 39 1 0 -0.532298 6.450369 13.607864 40 1 0 1.132500 10.234581 12.418971 41 1 0 1.745165 9.262529 10.218339 42 1 0 5.324828 8.147394 4.821380 43 1 0 5.582206 6.390363 4.947690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134541 0.000000 3 F 5.944676 5.280399 0.000000 4 O 2.826584 4.927621 4.195861 0.000000 5 H 3.701296 5.055334 4.279990 0.977937 0.000000 6 N 7.612500 7.013560 3.892783 4.854424 4.166769 7 N 5.593488 5.942345 3.870592 2.772742 1.976650 8 N 5.646360 6.169895 2.860794 2.971561 2.557193 9 N 2.567066 5.629569 5.370251 4.193761 5.144601 10 N 9.353058 11.727213 12.336715 11.738495 12.701718 11 C 6.848417 6.469775 4.318502 4.051422 3.210086 12 C 6.916356 6.805669 2.895618 4.280394 3.815561 13 C 4.689152 6.137313 2.741661 2.421604 2.518320 14 C 3.349500 4.911063 2.961278 1.379318 1.911782 15 C 3.676193 3.695323 2.420358 2.480300 2.912512 16 C 3.535280 2.338420 3.597243 2.803560 3.117818 17 C 4.640254 1.341721 3.985205 4.127956 4.330817 18 C 5.571985 2.407081 3.566863 5.045535 5.289936 19 C 5.773300 3.572335 2.345826 4.840880 5.066632 20 C 5.094524 4.064140 1.349365 3.786453 4.022722 21 C 2.868095 4.864862 3.266315 2.399505 3.204061 22 C 1.743768 5.002217 4.688079 2.898292 3.849873 23 C 1.714102 5.960866 7.070759 4.494032 5.399130 24 C 2.543286 6.134827 6.683317 4.928229 5.885711 25 C 3.989021 7.159731 7.745839 6.384357 7.345303 26 C 4.700829 8.045120 9.080788 7.345487 8.292774 27 C 6.077086 9.129665 10.132265 8.680796 9.634935 28 C 6.764043 9.419284 10.025897 9.153847 10.116767 29 C 6.302111 8.687311 8.843274 8.413830 9.367772 30 C 4.985716 7.540085 7.622647 7.028391 7.981155 31 C 8.197627 10.681400 11.290650 10.584879 11.548041 32 H 7.360785 6.717649 5.275874 4.631345 3.697213 33 H 7.418200 7.314352 2.687735 4.966069 4.656062 34 H 2.936155 2.588824 4.474418 2.435582 2.755655 35 H 6.185233 2.680750 4.498862 6.012578 6.307538 36 H 3.745539 5.610384 3.079985 3.329138 4.065292 37 H 2.444523 6.546176 8.100634 5.261363 6.108657 38 H 4.422094 8.061733 9.409030 7.195484 8.110317 39 H 6.774913 9.897005 11.146034 9.472915 10.414338 40 H 7.129918 9.163009 8.994313 9.036259 9.973282 41 H 4.922867 7.115630 6.701000 6.584121 7.509840 42 H 5.271805 6.515050 2.260539 3.356452 3.553968 43 H 4.716814 6.957923 3.798461 2.586763 2.717269 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184950 1.350395 0.000000 9 N 8.182961 6.614686 6.142299 0.000000 10 N 15.681735 14.229962 13.668275 7.617329 0.000000 11 C 1.355213 1.320857 2.088320 7.812588 15.414399 12 C 1.322141 2.198688 1.341030 7.190930 14.596056 13 C 3.609394 2.432095 1.454882 4.900078 12.347550 14 C 4.488194 2.865592 2.437975 3.775580 11.377522 15 C 4.917017 3.695213 3.265083 3.602321 10.981767 16 C 5.557255 4.185438 4.194205 4.011662 11.117520 17 C 6.127435 5.116568 5.115189 4.810299 11.356509 18 C 6.369535 5.772638 5.471271 5.080224 11.223445 19 C 5.583309 5.245059 4.673915 5.042047 11.453219 20 C 4.689945 4.166873 3.464507 4.533635 11.497175 21 C 5.776141 4.323747 3.754408 2.409947 9.955406 22 C 7.085610 5.389734 5.042006 1.300426 8.874974 23 C 9.194564 7.251722 7.177697 2.308141 7.766187 24 C 9.302079 7.562097 7.249927 1.377827 6.863454 25 C 10.629112 8.974482 8.577277 2.459837 5.388405 26 C 11.808332 10.035600 9.743700 3.742381 4.831493 27 C 13.042666 11.337509 10.979127 4.880703 3.509014 28 C 13.214078 11.682652 11.180439 5.072739 2.596015 29 C 12.182127 10.796070 10.190066 4.225684 3.509284 30 C 10.854148 9.421603 8.848731 2.839530 4.832780 31 C 14.575496 13.091330 12.553129 6.477234 1.158003 32 H 2.151671 2.100900 3.128967 8.566350 16.170910 33 H 2.152955 3.226304 2.128889 7.333464 14.511127 34 H 5.896563 4.202531 4.475960 4.100636 11.197317 35 H 7.408935 6.856620 6.551544 5.490345 10.939364 36 H 6.017205 4.869825 4.028281 2.569565 9.721721 37 H 10.054376 8.029191 8.069703 3.351560 7.731057 38 H 11.849937 9.948888 9.792391 4.097971 5.634875 39 H 13.954952 12.178017 11.884593 5.846434 3.488544 40 H 12.501432 11.272806 10.566755 4.859496 3.489066 41 H 10.075195 8.793337 8.119703 2.465091 5.650919 42 H 3.931899 3.305299 2.070071 4.944790 12.131382 43 H 4.146470 2.795667 2.086317 5.124138 12.451031 11 12 13 14 15 11 C 0.000000 12 C 2.092965 0.000000 13 C 3.481582 2.537206 0.000000 14 C 4.059127 3.622576 1.516456 0.000000 15 C 4.632751 4.123142 2.682245 1.560213 0.000000 16 C 5.029957 5.057962 3.891182 2.586504 1.481818 17 C 5.725577 5.740697 4.981325 3.820172 2.454446 18 C 6.271945 5.857263 5.295024 4.365114 2.817875 19 C 5.713564 4.910155 4.480568 3.866189 2.422369 20 C 4.787972 3.853425 3.152981 2.665579 1.472107 21 C 5.473304 4.790209 2.596762 1.470018 1.577149 22 C 6.611597 6.175884 3.880885 2.616208 2.672174 23 C 8.507340 8.406195 6.082008 4.784161 4.869909 24 C 8.798288 8.378303 6.035619 4.829418 4.724633 25 C 10.197615 9.648304 7.314581 6.184681 5.966284 26 C 11.283372 10.872259 8.496334 7.330471 7.184206 27 C 12.575612 12.064196 9.701091 8.581981 8.362850 28 C 12.883214 12.165274 9.875641 8.846301 8.508487 29 C 11.955053 11.094521 8.888796 7.933349 7.519056 30 C 10.589688 9.789818 7.559635 6.562110 6.185495 31 C 14.282451 13.504178 11.238007 10.244426 9.870743 32 H 1.080347 3.137252 4.463869 4.874700 5.395904 33 H 3.152578 1.080370 2.872648 4.070988 4.443724 34 H 5.139707 5.498554 4.171074 2.766804 2.224447 35 H 7.335249 6.905057 6.325621 5.357197 3.799788 36 H 5.941447 4.880355 2.758750 2.181823 2.210466 37 H 9.280175 9.329269 7.023801 5.723165 5.842927 38 H 11.211974 10.988419 8.596813 7.383997 7.354211 39 H 13.429202 13.005605 10.618131 9.476886 9.301439 40 H 12.384479 11.373919 9.273672 8.416407 7.922712 41 H 9.912740 8.976332 6.844905 5.936806 5.481287 42 H 4.144977 2.665417 1.087059 2.177448 2.910963 43 H 3.901285 3.166831 1.093350 2.117379 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416262 1.453285 0.000000 19 C 2.757831 2.368433 1.345746 0.000000 20 C 2.442610 2.734025 2.358823 1.332435 0.000000 21 C 2.635919 3.734170 4.061683 3.635913 2.650235 22 C 3.089381 4.138308 4.658655 4.589256 3.875444 23 C 4.716483 5.575218 6.318967 6.622087 6.135267 24 C 4.823481 5.569207 6.005394 6.185358 5.771647 25 C 6.080128 6.651155 6.899330 7.103438 6.838517 26 C 7.149187 7.704501 8.066655 8.384101 8.141601 27 C 8.357088 8.809297 9.038409 9.355885 9.205053 28 C 8.637920 8.994492 8.997877 9.221464 9.152989 29 C 7.788082 8.121884 7.977988 8.083596 8.025239 30 C 6.476719 6.910372 6.862346 6.942162 6.785201 31 C 10.004164 10.288979 10.209117 10.436931 10.436811 32 H 5.549581 6.165023 6.837507 6.435614 5.622575 33 H 5.552387 6.155259 6.029136 4.912076 3.900973 34 H 1.082988 2.110077 3.400773 3.840554 3.432885 35 H 3.303853 2.190803 1.088555 2.162274 3.331194 36 H 3.477947 4.389885 4.379730 3.703879 2.727060 37 H 5.537831 6.339525 7.172873 7.582504 7.140003 38 H 7.197478 7.824340 8.370063 8.754682 8.451373 39 H 9.217747 9.669084 9.970359 10.347860 10.199497 40 H 8.287261 8.535285 8.210825 8.231223 8.246610 41 H 5.931828 6.343820 6.145756 6.085931 5.926031 42 H 4.315409 5.254770 5.273260 4.257780 2.956706 43 H 4.670761 5.865191 6.283199 5.523121 4.196505 21 22 23 24 25 21 C 0.000000 22 C 1.477764 0.000000 23 C 3.889478 2.424035 0.000000 24 C 3.613683 2.216866 1.368180 0.000000 25 C 4.865706 3.587719 2.539697 1.475179 0.000000 26 C 6.099953 4.722798 3.020691 2.507170 1.401361 27 C 7.284973 5.974829 4.404473 3.778427 2.422088 28 C 7.450733 6.306177 5.207356 4.267458 2.792392 29 C 6.488905 5.518221 4.954996 3.765063 2.422221 30 C 5.127057 4.131901 3.774014 2.485871 1.400715 31 C 8.831645 7.726871 6.621187 5.705457 4.230402 32 H 6.299047 7.326540 9.052288 9.464421 10.893410 33 H 5.004678 6.456473 8.791107 8.600972 9.775135 34 H 2.959717 3.056826 4.259816 4.669090 6.013669 35 H 4.878229 5.282272 6.697080 6.296648 7.005369 36 H 1.085498 2.132432 4.487404 3.913958 4.948027 37 H 4.931574 3.482933 1.080126 2.212813 2.945316 38 H 6.296382 4.842346 2.719536 2.734927 2.162667 39 H 8.230082 6.869570 5.065821 4.654180 3.406297 40 H 6.950560 6.155913 5.898470 4.635072 3.406608 41 H 4.470260 3.733755 4.041984 2.677015 2.147228 42 H 2.751489 4.143608 6.477343 6.201068 7.347353 43 H 3.086919 4.116215 6.092472 6.138948 7.417082 26 27 28 29 30 26 C 0.000000 27 C 1.385659 0.000000 28 C 2.407563 1.400194 0.000000 29 C 2.790490 2.428033 1.399002 0.000000 30 C 2.415971 2.790828 2.407765 1.386866 0.000000 31 C 3.721667 2.455572 1.438011 2.455534 3.722685 32 H 11.916767 13.236496 13.617335 12.743289 11.367951 33 H 11.056832 12.179275 12.161304 11.017353 9.768123 34 H 6.936504 8.215708 8.668965 7.962416 6.634420 35 H 8.117971 8.973565 8.854976 7.856679 6.868222 36 H 6.269886 7.334414 7.315548 6.227995 4.936672 37 H 2.909507 4.244465 5.282849 5.313494 4.315563 38 H 1.084515 2.133019 3.385680 3.874930 3.404045 39 H 2.148974 1.084066 2.156789 3.408765 3.874870 40 H 3.874694 3.408925 2.155562 1.084227 2.150315 41 H 3.394400 3.874165 3.393588 2.147406 1.083398 42 H 8.611021 9.726260 9.747588 8.659668 7.390839 43 H 8.514533 9.730797 9.979225 9.070113 7.754093 31 32 33 34 35 31 C 0.000000 32 H 15.030051 0.000000 33 H 13.451784 4.168720 0.000000 34 H 10.065248 5.529695 6.128425 0.000000 35 H 9.980007 7.868382 7.020101 4.186029 0.000000 36 H 8.634842 6.864889 4.859200 3.970637 5.125947 37 H 6.625080 9.746655 9.768430 4.953284 7.492935 38 H 4.586509 11.771501 11.270494 6.823995 8.482974 39 H 2.674108 14.050227 13.159358 8.995624 9.886806 40 H 2.674127 13.217668 11.199324 8.581959 8.026175 41 H 4.600080 10.739483 8.884003 6.240712 6.193171 42 H 11.056258 5.194218 2.568066 4.799550 6.245864 43 H 11.341588 4.808954 3.515788 4.756417 7.298670 36 37 38 39 40 36 H 0.000000 37 H 5.560250 0.000000 38 H 6.621383 2.243872 0.000000 39 H 8.334606 4.695189 2.459708 0.000000 40 H 6.548707 6.336199 4.959104 4.301776 0.000000 41 H 4.131046 4.790443 4.296374 4.958221 2.482544 42 H 2.486214 7.483421 8.842429 10.695238 8.924985 43 H 3.241040 6.969387 8.546748 10.601385 9.507783 41 42 43 41 H 0.000000 42 H 6.571505 0.000000 43 H 7.124041 1.780268 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276245 0.0637694 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2588710200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.004948 -0.003411 0.002295 Rot= 1.000000 0.000069 -0.000020 -0.000184 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1965 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3404 2664. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320834 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001420 0.000003280 -0.000003003 2 9 0.000001258 0.000005412 -0.000000348 3 9 0.000005045 -0.000000166 -0.000001098 4 8 0.000000815 0.000008031 0.000007980 5 1 0.000001889 0.000005494 0.000000266 6 7 0.000003128 -0.000000718 0.000005648 7 7 -0.000003233 -0.000000410 -0.000000205 8 7 0.000005791 -0.000002273 -0.000001650 9 7 0.000002632 0.000005674 0.000001493 10 7 -0.000001518 -0.000002573 0.000007986 11 6 0.000005163 0.000012727 -0.000008108 12 6 -0.000006911 0.000009621 -0.000013411 13 6 0.000005789 0.000005962 0.000000177 14 6 -0.000006501 -0.000040675 0.000001410 15 6 0.000008424 0.000032196 0.000023192 16 6 0.000004820 -0.000005614 -0.000001734 17 6 -0.000000953 -0.000007546 0.000000554 18 6 -0.000002422 0.000021687 -0.000000449 19 6 -0.000000843 -0.000015753 0.000008429 20 6 -0.000006530 -0.000002479 -0.000005981 21 6 -0.000003961 0.000006568 -0.000027943 22 6 -0.000002765 -0.000004031 0.000001777 23 6 -0.000005059 -0.000008848 0.000004821 24 6 0.000000581 -0.000002775 -0.000003338 25 6 -0.000001857 -0.000007269 -0.000002065 26 6 -0.000005352 -0.000008209 0.000007912 27 6 -0.000001978 -0.000014484 -0.000004608 28 6 -0.000001106 0.000004039 0.000009223 29 6 0.000004350 -0.000000425 -0.000007408 30 6 0.000002666 0.000014508 0.000007344 31 6 0.000003790 -0.000007729 -0.000016463 32 1 -0.000000569 0.000001666 0.000003987 33 1 0.000001725 -0.000002299 0.000001622 34 1 -0.000000856 0.000004327 0.000000669 35 1 -0.000002245 -0.000002018 -0.000001728 36 1 0.000000684 -0.000005400 0.000003844 37 1 0.000001283 -0.000000106 -0.000003081 38 1 -0.000000168 0.000000904 -0.000000167 39 1 -0.000000002 -0.000003007 -0.000000901 40 1 0.000000042 -0.000002032 0.000000810 41 1 -0.000001514 -0.000002554 0.000003321 42 1 -0.000000899 0.000001520 -0.000000449 43 1 -0.000004050 0.000005779 0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040675 RMS 0.000007828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013016 RMS 0.000003699 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= -2.00D-08 DEPred=-1.55D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.10D-02 DXMaxT set to 3.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00141 0.00251 0.00880 0.01095 Eigenvalues --- 0.01323 0.01454 0.01550 0.01693 0.01786 Eigenvalues --- 0.01801 0.01875 0.01877 0.02033 0.02075 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02207 0.02213 0.02344 0.02391 Eigenvalues --- 0.02439 0.02509 0.02532 0.02571 0.02592 Eigenvalues --- 0.02914 0.03218 0.04398 0.04755 0.05562 Eigenvalues --- 0.05764 0.05868 0.06514 0.06735 0.07005 Eigenvalues --- 0.08526 0.09036 0.09505 0.10109 0.12352 Eigenvalues --- 0.12951 0.15220 0.15840 0.15879 0.15983 Eigenvalues --- 0.15997 0.16000 0.16006 0.16079 0.16168 Eigenvalues --- 0.16476 0.17046 0.17808 0.20534 0.21143 Eigenvalues --- 0.22011 0.22479 0.22893 0.22942 0.23692 Eigenvalues --- 0.23868 0.24187 0.24292 0.24617 0.24768 Eigenvalues --- 0.25000 0.25213 0.26038 0.26709 0.27844 Eigenvalues --- 0.29805 0.30251 0.30687 0.31168 0.32674 Eigenvalues --- 0.33354 0.34053 0.34422 0.34871 0.34955 Eigenvalues --- 0.35031 0.35171 0.35260 0.35298 0.35421 Eigenvalues --- 0.35436 0.35488 0.35569 0.35716 0.35884 Eigenvalues --- 0.35983 0.36138 0.37860 0.40349 0.41942 Eigenvalues --- 0.42505 0.43501 0.45749 0.45899 0.46620 Eigenvalues --- 0.46730 0.47751 0.48275 0.48819 0.50527 Eigenvalues --- 0.50562 0.51657 0.51852 0.53592 0.54368 Eigenvalues --- 0.55006 0.56907 0.58175 0.59172 0.64180 Eigenvalues --- 0.65625 0.72787 1.30222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.64478470D-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: 1.28967 -0.28967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079950 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23918 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53549 R4 2.54993 0.00000 -0.00000 -0.00000 -0.00000 2.54993 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60653 -0.00001 0.00001 -0.00001 -0.00001 2.60653 R7 2.56098 -0.00000 -0.00000 -0.00000 -0.00001 2.56097 R8 2.49849 -0.00001 0.00000 -0.00000 0.00000 2.49849 R9 2.55188 -0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49606 0.00000 0.00000 0.00000 0.00000 2.49606 R11 2.53418 0.00001 -0.00000 0.00000 0.00000 2.53418 R12 2.74933 0.00001 0.00000 0.00001 0.00002 2.74934 R13 2.45745 0.00000 -0.00001 0.00000 -0.00000 2.45744 R14 2.60372 0.00001 0.00001 0.00001 0.00001 2.60373 R15 2.18831 0.00001 -0.00000 0.00000 0.00000 2.18831 R16 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86569 0.00001 -0.00000 0.00001 0.00001 2.86569 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05425 R20 2.06613 -0.00001 -0.00000 -0.00001 -0.00001 2.06613 R21 2.94837 0.00001 -0.00001 0.00002 0.00001 2.94838 R22 2.77793 -0.00001 0.00000 0.00001 0.00001 2.77794 R23 2.80023 0.00000 0.00001 0.00002 0.00003 2.80026 R24 2.78188 -0.00001 0.00001 0.00001 0.00003 2.78191 R25 2.98038 -0.00001 -0.00001 -0.00007 -0.00009 2.98029 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R28 2.74631 0.00001 0.00000 0.00002 0.00003 2.74634 R29 2.54309 -0.00000 -0.00001 -0.00002 -0.00003 2.54306 R30 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R31 2.51794 -0.00000 -0.00001 -0.00002 -0.00003 2.51791 R32 2.79257 0.00001 0.00001 0.00002 0.00002 2.79259 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04114 R36 2.78768 0.00000 0.00001 0.00001 0.00001 2.78770 R37 2.64819 0.00001 0.00001 0.00001 0.00001 2.64820 R38 2.64697 0.00001 0.00000 0.00001 0.00002 2.64698 R39 2.61852 -0.00001 -0.00001 -0.00000 -0.00001 2.61850 R40 2.04944 -0.00000 -0.00000 -0.00000 -0.00001 2.04943 R41 2.64598 0.00001 0.00000 0.00001 0.00001 2.64599 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71745 -0.00001 -0.00000 -0.00001 -0.00001 2.71743 R45 2.62080 -0.00001 -0.00000 -0.00001 -0.00001 2.62079 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04733 -0.00000 -0.00000 -0.00000 -0.00001 2.04732 A1 1.55358 0.00000 0.00000 0.00001 0.00001 1.55359 A2 1.87033 -0.00001 -0.00000 -0.00002 -0.00003 1.87030 A3 1.79474 -0.00000 0.00001 0.00000 0.00001 1.79476 A4 1.79492 -0.00000 0.00001 0.00000 0.00001 1.79492 A5 1.91210 -0.00000 -0.00000 0.00000 -0.00000 1.91210 A6 2.09739 0.00000 0.00001 0.00001 0.00002 2.09741 A7 2.27367 -0.00000 -0.00001 -0.00001 -0.00002 2.27365 A8 1.94953 -0.00000 0.00001 0.00000 0.00001 1.94954 A9 1.99869 0.00000 -0.00001 -0.00000 -0.00001 1.99868 A10 2.15948 0.00000 0.00000 0.00001 0.00002 2.15950 A11 2.12501 -0.00001 0.00000 -0.00001 -0.00001 2.12500 A12 1.92430 0.00000 -0.00000 -0.00000 -0.00001 1.92429 A13 2.21687 0.00000 -0.00000 0.00001 0.00000 2.21687 A14 2.14201 -0.00000 0.00001 -0.00000 0.00000 2.14201 A15 1.92426 0.00001 -0.00001 0.00003 0.00002 1.92428 A16 1.88807 -0.00001 -0.00000 -0.00001 -0.00001 1.88806 A17 1.90403 0.00000 0.00001 0.00001 0.00002 1.90404 A18 1.96292 -0.00000 0.00000 -0.00001 -0.00001 1.96292 A19 1.87341 -0.00001 0.00000 -0.00001 -0.00001 1.87340 A20 1.91058 0.00000 0.00000 -0.00001 -0.00001 1.91058 A21 1.97936 0.00001 -0.00001 0.00002 0.00001 1.97937 A22 2.00614 0.00000 0.00001 0.00002 0.00003 2.00617 A23 2.00178 -0.00000 0.00001 0.00001 0.00002 2.00180 A24 2.11762 -0.00001 0.00000 -0.00001 -0.00001 2.11761 A25 2.10827 -0.00000 -0.00000 -0.00003 -0.00003 2.10824 A26 2.03253 -0.00000 0.00000 -0.00003 -0.00003 2.03250 A27 2.14730 0.00000 -0.00001 -0.00002 -0.00003 2.14727 A28 1.94715 -0.00000 -0.00000 -0.00002 -0.00002 1.94713 A29 2.07666 -0.00000 -0.00003 0.00000 -0.00003 2.07663 A30 2.10625 0.00001 0.00003 0.00008 0.00010 2.10636 A31 2.10018 0.00000 0.00000 0.00002 0.00002 2.10020 A32 2.08533 0.00000 -0.00001 -0.00001 -0.00001 2.08531 A33 2.09758 -0.00000 0.00000 -0.00001 -0.00001 2.09758 A34 2.10983 0.00000 0.00000 0.00001 0.00001 2.10984 A35 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A36 2.08150 0.00000 -0.00000 0.00000 -0.00000 2.08150 A37 2.01655 -0.00001 -0.00002 -0.00006 -0.00008 2.01647 A38 2.06567 0.00000 0.00001 0.00002 0.00003 2.06570 A39 2.18123 0.00001 0.00000 0.00004 0.00004 2.18127 A40 2.15490 0.00001 0.00003 0.00009 0.00012 2.15502 A41 2.06095 -0.00000 0.00001 0.00002 0.00003 2.06098 A42 2.12969 0.00000 0.00001 0.00002 0.00003 2.12973 A43 2.08380 -0.00000 -0.00003 -0.00005 -0.00008 2.08373 A44 2.18385 -0.00000 -0.00001 -0.00001 -0.00001 2.18384 A45 2.03229 0.00000 0.00001 -0.00001 -0.00001 2.03229 A46 2.12910 0.00000 -0.00004 0.00001 -0.00004 2.12906 A47 1.93525 -0.00000 0.00001 0.00004 0.00005 1.93531 A48 1.94918 0.00000 0.00002 -0.00002 0.00000 1.94918 A49 1.99289 0.00000 -0.00000 -0.00000 -0.00001 1.99289 A50 2.19245 -0.00000 -0.00001 -0.00000 -0.00001 2.19244 A51 2.09777 0.00000 0.00001 0.00000 0.00002 2.09779 A52 1.93215 -0.00000 0.00000 -0.00001 -0.00000 1.93214 A53 2.10046 0.00000 -0.00002 -0.00001 -0.00003 2.10043 A54 2.25057 0.00000 0.00002 0.00001 0.00004 2.25061 A55 1.99657 0.00000 -0.00001 0.00000 -0.00001 1.99656 A56 2.07848 -0.00000 -0.00001 -0.00001 -0.00001 2.07846 A57 2.20812 -0.00000 0.00002 0.00000 0.00002 2.20814 A58 2.11651 -0.00000 0.00001 0.00000 0.00001 2.11652 A59 2.08745 -0.00000 0.00000 -0.00001 -0.00000 2.08745 A60 2.07922 0.00000 -0.00001 0.00000 -0.00001 2.07921 A61 2.10658 -0.00000 0.00001 -0.00000 0.00000 2.10658 A62 2.10100 0.00000 0.00001 0.00000 0.00002 2.10102 A63 2.07559 0.00000 -0.00002 -0.00000 -0.00002 2.07557 A64 2.08714 -0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10237 0.00000 -0.00000 0.00000 0.00000 2.10237 A66 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A67 2.09992 0.00000 -0.00001 0.00001 0.00000 2.09992 A68 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A69 2.09233 -0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08742 -0.00000 0.00000 -0.00000 -0.00000 2.08742 A71 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 0.00000 -0.00000 0.00000 -0.00000 2.10257 A73 2.10607 -0.00000 0.00001 0.00000 0.00001 2.10608 A74 2.07823 0.00000 -0.00000 0.00000 -0.00000 2.07823 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09888 A76 3.14167 -0.00000 -0.00001 -0.00002 -0.00003 3.14164 A77 3.14157 0.00000 0.00001 0.00001 0.00001 3.14158 D1 0.00874 -0.00000 0.00001 -0.00002 -0.00001 0.00873 D2 3.13789 -0.00000 0.00001 -0.00004 -0.00003 3.13786 D3 -0.00950 0.00000 0.00002 0.00002 0.00004 -0.00946 D4 3.12982 0.00000 0.00015 0.00001 0.00015 3.12997 D5 -0.89719 0.00000 -0.00006 -0.00002 -0.00008 -0.89727 D6 1.64603 0.00000 -0.00006 0.00002 -0.00004 1.64599 D7 2.86573 -0.00000 -0.00006 -0.00001 -0.00007 2.86566 D8 -0.00678 -0.00000 -0.00000 0.00000 -0.00000 -0.00678 D9 3.13452 -0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00556 0.00000 0.00000 0.00002 0.00002 0.00558 D11 -3.13090 -0.00000 0.00000 -0.00004 -0.00004 -3.13093 D12 -0.00128 0.00000 -0.00000 0.00003 0.00002 -0.00125 D13 3.13381 0.00000 -0.00000 0.00002 0.00002 3.13382 D14 0.00509 0.00000 0.00001 -0.00002 -0.00001 0.00507 D15 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D16 -0.00288 -0.00000 0.00000 -0.00003 -0.00003 -0.00291 D17 3.13384 0.00000 -0.00000 0.00003 0.00003 3.13386 D18 -3.13710 -0.00000 0.00000 -0.00002 -0.00002 -3.13712 D19 -0.00038 0.00000 -0.00000 0.00004 0.00003 -0.00035 D20 -0.82952 0.00000 0.00008 0.00010 0.00018 -0.82934 D21 -2.98255 0.00000 0.00008 0.00010 0.00018 -2.98237 D22 1.22362 0.00000 0.00008 0.00011 0.00019 1.22381 D23 2.30404 -0.00000 0.00008 0.00009 0.00017 2.30421 D24 0.15101 -0.00000 0.00008 0.00009 0.00017 0.15118 D25 -1.92601 0.00000 0.00008 0.00010 0.00018 -1.92583 D26 -0.00536 0.00000 -0.00004 0.00002 -0.00002 -0.00538 D27 -3.13525 0.00000 -0.00004 0.00003 -0.00001 -3.13525 D28 -0.00228 0.00000 0.00005 0.00000 0.00006 -0.00223 D29 -3.13767 -0.00000 0.00000 -0.00001 -0.00001 -3.13768 D30 1.20685 0.00000 -0.00001 -0.00005 -0.00007 1.20679 D31 -1.29380 -0.00000 -0.00002 -0.00011 -0.00012 -1.29393 D32 -2.59801 0.00000 -0.00001 -0.00004 -0.00005 -2.59807 D33 -2.96753 0.00000 -0.00002 -0.00005 -0.00007 -2.96760 D34 0.81500 -0.00000 -0.00002 -0.00011 -0.00013 0.81487 D35 -0.48920 0.00000 -0.00002 -0.00004 -0.00006 -0.48927 D36 -0.86510 -0.00000 -0.00002 -0.00007 -0.00009 -0.86519 D37 2.91743 -0.00001 -0.00002 -0.00013 -0.00015 2.91728 D38 1.61322 0.00000 -0.00002 -0.00006 -0.00008 1.61314 D39 -0.04030 -0.00000 0.00004 -0.00003 0.00001 -0.04029 D40 -2.56073 0.00000 0.00004 0.00011 0.00016 -2.56057 D41 2.45130 0.00000 0.00004 0.00003 0.00006 2.45136 D42 -0.06912 0.00001 0.00004 0.00017 0.00021 -0.06891 D43 0.07406 0.00000 -0.00006 0.00001 -0.00004 0.07401 D44 2.66904 -0.00000 -0.00001 -0.00007 -0.00009 2.66895 D45 -2.39638 -0.00000 -0.00005 -0.00000 -0.00005 -2.39643 D46 0.19860 -0.00001 -0.00001 -0.00009 -0.00010 0.19851 D47 -2.87230 0.00000 -0.00002 0.00009 0.00007 -2.87223 D48 0.28425 -0.00000 0.00001 0.00008 0.00008 0.28434 D49 -0.28300 -0.00000 -0.00003 -0.00004 -0.00007 -0.28307 D50 2.87355 -0.00000 -0.00000 -0.00005 -0.00005 2.87350 D51 2.29641 0.00000 -0.00002 0.00008 0.00006 2.29647 D52 -0.83023 0.00000 0.00001 0.00007 0.00008 -0.83015 D53 0.06595 -0.00000 0.00004 -0.00002 0.00002 0.06598 D54 3.06878 -0.00000 0.00001 -0.00010 -0.00009 3.06869 D55 -2.48095 0.00000 0.00005 0.00012 0.00017 -2.48078 D56 0.52188 0.00000 0.00002 0.00004 0.00005 0.52194 D57 1.23365 -0.00000 0.00006 0.00003 0.00008 1.23374 D58 -2.04670 -0.00000 0.00003 -0.00006 -0.00003 -2.04673 D59 -0.20523 0.00000 0.00002 -0.00003 -0.00001 -0.20525 D60 -2.55769 0.00000 0.00002 -0.00006 -0.00004 -2.55773 D61 2.32203 0.00000 0.00002 0.00006 0.00008 2.32211 D62 -0.03042 0.00000 0.00002 0.00004 0.00006 -0.03037 D63 3.13427 -0.00000 0.00001 -0.00002 -0.00001 3.13426 D64 -0.20959 -0.00000 0.00001 0.00000 0.00001 -0.20958 D65 -0.02238 -0.00000 -0.00002 -0.00001 -0.00003 -0.02241 D66 2.91694 -0.00000 -0.00002 0.00001 -0.00001 2.91693 D67 -2.83267 -0.00000 0.00001 0.00003 0.00005 -2.83263 D68 0.51039 -0.00000 0.00003 0.00006 0.00009 0.51048 D69 0.50705 -0.00000 0.00001 0.00001 0.00002 0.50707 D70 -2.43307 -0.00000 0.00003 0.00003 0.00006 -2.43301 D71 -0.27137 0.00000 -0.00002 -0.00000 -0.00003 -0.27140 D72 2.65361 0.00000 -0.00004 -0.00004 -0.00007 2.65354 D73 2.74467 -0.00000 -0.00003 -0.00011 -0.00014 2.74453 D74 -0.25249 -0.00000 0.00001 -0.00002 -0.00002 -0.25251 D75 -0.11668 -0.00000 0.00034 0.00000 0.00034 -0.11634 D76 3.01178 -0.00000 0.00034 -0.00001 0.00032 3.01211 D77 1.20253 0.00000 0.00031 0.00003 0.00034 1.20287 D78 -1.95220 0.00000 0.00031 0.00002 0.00032 -1.95187 D79 -2.73370 0.00000 0.00030 0.00008 0.00038 -2.73331 D80 0.39476 0.00000 0.00030 0.00007 0.00037 0.39513 D81 0.00882 -0.00000 -0.00004 -0.00002 -0.00006 0.00875 D82 -3.13952 -0.00000 0.00001 -0.00000 0.00001 -3.13951 D83 -3.13025 -0.00000 -0.00019 -0.00000 -0.00019 -3.13044 D84 0.00459 0.00000 -0.00013 0.00001 -0.00011 0.00448 D85 -3.04301 -0.00000 -0.00150 0.00004 -0.00146 -3.04447 D86 0.09979 -0.00000 -0.00148 0.00003 -0.00146 0.09834 D87 0.10561 -0.00000 -0.00156 0.00002 -0.00154 0.10407 D88 -3.03477 -0.00000 -0.00154 0.00001 -0.00153 -3.03630 D89 -3.13457 -0.00000 -0.00007 -0.00002 -0.00008 -3.13465 D90 0.01392 -0.00000 -0.00018 -0.00001 -0.00019 0.01373 D91 0.00582 -0.00000 -0.00009 -0.00000 -0.00009 0.00573 D92 -3.12888 -0.00000 -0.00020 0.00000 -0.00020 -3.12907 D93 3.13585 0.00000 0.00005 0.00001 0.00007 3.13592 D94 -0.00450 0.00000 0.00004 0.00001 0.00006 -0.00445 D95 -0.00455 0.00000 0.00007 0.00000 0.00007 -0.00448 D96 3.13827 0.00000 0.00006 0.00000 0.00006 3.13834 D97 -0.00298 0.00000 0.00005 0.00000 0.00005 -0.00293 D98 -3.14125 0.00000 -0.00001 0.00001 -0.00001 -3.14125 D99 3.13182 0.00000 0.00016 -0.00001 0.00015 3.13197 D100 -0.00645 0.00000 0.00010 0.00000 0.00010 -0.00635 D101 -0.00119 0.00000 0.00001 0.00000 0.00002 -0.00118 D102 -3.14091 0.00000 -0.00002 0.00001 -0.00001 -3.14092 D103 3.13710 -0.00000 0.00007 -0.00000 0.00007 3.13716 D104 -0.00262 0.00000 0.00004 0.00000 0.00005 -0.00258 D105 0.00244 -0.00000 -0.00003 -0.00001 -0.00003 0.00240 D106 -3.14040 -0.00000 -0.00002 -0.00000 -0.00003 -3.14043 D107 -3.14103 -0.00000 0.00000 -0.00001 -0.00001 -3.14104 D108 -0.00068 -0.00000 0.00001 -0.00001 -0.00000 -0.00069 D109 0.00047 0.00000 -0.00001 0.00000 -0.00001 0.00046 D110 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D111 -3.13987 0.00000 -0.00002 0.00000 -0.00002 -3.13989 D112 0.00047 0.00000 -0.00001 0.00000 -0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004642 0.000006 NO RMS Displacement 0.000799 0.000004 NO Predicted change in Energy=-7.223002D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636746 5.304887 7.292546 2 9 0 -1.112270 7.929396 3.839859 3 9 0 3.890156 9.619429 3.879689 4 8 0 3.111838 5.625404 4.902824 5 1 0 3.255807 5.387746 3.965193 6 7 0 5.261553 7.451480 0.951892 7 7 0 4.353127 6.048805 2.459896 8 7 0 4.952803 7.085525 3.083731 9 7 0 2.052674 7.542999 8.478985 10 7 0 -0.385951 9.409407 15.449856 11 6 0 4.561528 6.314291 1.182886 12 6 0 5.485907 7.910972 2.171151 13 6 0 4.938303 7.172543 4.535945 14 6 0 3.537460 6.927649 5.062555 15 6 0 2.419103 8.006918 4.925679 16 6 0 1.062438 7.513076 4.591901 17 6 0 0.117176 8.365856 4.153201 18 6 0 0.347808 9.796928 4.257698 19 6 0 1.636006 10.182393 4.203413 20 6 0 2.660746 9.346068 4.364052 21 6 0 3.072520 7.578853 6.295737 22 6 0 2.291774 6.919408 7.363160 23 6 0 1.000596 5.525898 8.868814 24 6 0 1.320304 6.766150 9.349941 25 6 0 0.952432 7.318226 10.667535 26 6 0 0.309668 6.530913 11.632327 27 6 0 -0.037903 7.063921 12.863233 28 6 0 0.260042 8.402532 13.145912 29 6 0 0.905809 9.198544 12.193779 30 6 0 1.247681 8.654870 10.964581 31 6 0 -0.097800 8.960241 14.422144 32 1 0 4.195573 5.665677 0.400248 33 1 0 6.012054 8.815853 2.438653 34 1 0 0.832106 6.462257 4.716751 35 1 0 -0.481868 10.433620 4.559707 36 1 0 3.700154 8.372065 6.689685 37 1 0 0.432776 4.739115 9.343386 38 1 0 0.081896 5.490434 11.428148 39 1 0 -0.534755 6.451222 13.606832 40 1 0 1.134496 10.234025 12.419675 41 1 0 1.747353 9.261850 10.219163 42 1 0 5.324722 8.147764 4.821116 43 1 0 5.582411 6.390792 4.947524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134801 0.000000 3 F 5.944806 5.280346 0.000000 4 O 2.826553 4.927612 4.195809 0.000000 5 H 3.701284 5.055273 4.279819 0.977937 0.000000 6 N 7.612554 7.013870 3.892650 4.854450 4.166773 7 N 5.593446 5.942346 3.870337 2.772717 1.976620 8 N 5.646329 6.170004 2.860670 2.971565 2.557191 9 N 2.567056 5.629179 5.370421 4.193796 5.144605 10 N 9.353079 11.726466 12.336854 11.738530 12.701718 11 C 6.848444 6.469934 4.318266 4.051432 3.210082 12 C 6.916386 6.805943 2.895574 4.280427 3.815573 13 C 4.689058 6.137327 2.741630 2.421613 2.518343 14 C 3.349467 4.911056 2.961292 1.379314 1.911762 15 C 3.676290 3.695349 2.420389 2.480325 2.912502 16 C 3.535451 2.338427 3.597215 2.803573 3.117797 17 C 4.640486 1.341721 3.985177 4.127955 4.330761 18 C 5.572261 2.407092 3.566879 5.045559 5.289888 19 C 5.773457 3.572280 2.345830 4.840806 5.066473 20 C 5.094683 4.064159 1.349363 3.786436 4.022623 21 C 2.868100 4.864841 3.266461 2.399524 3.204056 22 C 1.743767 5.002123 4.688231 2.898310 3.849874 23 C 1.714104 5.960821 7.070921 4.494032 5.399126 24 C 2.543285 6.134457 6.683487 4.928260 5.885719 25 C 3.989031 7.159167 7.746006 6.384401 7.345317 26 C 4.700848 8.043645 9.080871 7.345632 8.292859 27 C 6.077105 9.128230 10.132341 8.680917 9.634999 28 C 6.764068 9.418584 10.026039 9.153889 10.116775 29 C 6.302136 8.687425 8.843504 8.413794 9.367727 30 C 4.985739 7.540381 7.622909 7.028346 7.981109 31 C 8.197647 10.680662 11.290778 10.584912 11.548040 32 H 7.360811 6.717778 5.275599 4.631338 3.697193 33 H 7.418253 7.314723 2.687893 4.966120 4.656086 34 H 2.936268 2.588829 4.474380 2.435595 2.755674 35 H 6.185534 2.680806 4.498880 6.012603 6.307496 36 H 3.745487 5.610427 3.080275 3.329134 4.065275 37 H 2.444502 6.546287 8.100798 5.261320 6.108616 38 H 4.422125 8.059571 9.409074 7.195736 8.110484 39 H 6.774932 9.895064 11.146061 9.473087 10.414439 40 H 7.129945 9.163652 8.994596 9.036168 9.973197 41 H 4.922892 7.116768 6.701373 6.583997 7.509744 42 H 5.271725 6.515014 2.260545 3.356461 3.553972 43 H 4.716629 6.957943 3.798433 2.586803 2.717382 6 7 8 9 10 6 N 0.000000 7 N 2.250958 0.000000 8 N 2.184945 1.350396 0.000000 9 N 8.183056 6.614690 6.142377 0.000000 10 N 15.681796 14.229953 13.668349 7.617311 0.000000 11 C 1.355209 1.320859 2.088327 7.812626 15.414400 12 C 1.322142 2.198688 1.341031 7.191054 14.596165 13 C 3.609394 2.432117 1.454891 4.900169 12.347660 14 C 4.488256 2.865573 2.438004 3.775611 11.377535 15 C 4.917216 3.695231 3.265175 3.602148 10.981512 16 C 5.557520 4.185471 4.194319 4.011344 11.117063 17 C 6.127730 5.116570 5.115301 4.809953 11.355904 18 C 6.369802 5.772617 5.471370 5.079963 11.222877 19 C 5.583445 5.244916 4.673908 5.041877 11.452873 20 C 4.690041 4.166761 3.464505 4.533595 11.497019 21 C 5.776224 4.323733 3.754439 2.409967 9.955393 22 C 7.085693 5.389723 5.042041 1.300423 8.874963 23 C 9.194633 7.251698 7.177713 2.308145 7.766227 24 C 9.302169 7.562097 7.249996 1.377834 6.863459 25 C 10.629205 8.974491 8.577365 2.459839 5.388405 26 C 11.808484 10.035710 9.743961 3.742453 4.831474 27 C 13.042794 11.337593 10.979356 4.880744 3.508998 28 C 13.214149 11.682650 11.180518 5.072725 2.596009 29 C 12.182149 10.795987 10.189994 4.225615 3.509294 30 C 10.854181 9.421519 8.848648 2.839447 4.832781 31 C 14.575551 13.091316 12.553197 6.477210 1.158004 32 H 2.151679 2.100896 3.128970 8.566350 16.170856 33 H 2.152956 3.226305 2.128890 7.333652 14.511312 34 H 5.896840 4.202609 4.476087 4.100268 11.196826 35 H 7.409208 6.856601 6.551632 5.490021 10.938628 36 H 6.017284 4.869807 4.028302 2.569656 9.721776 37 H 10.054412 8.029127 8.069670 3.351571 7.731165 38 H 11.850168 9.949107 9.792821 4.098116 5.634836 39 H 13.955114 12.178157 11.884918 5.846502 3.488515 40 H 12.501408 11.272659 10.566569 4.859394 3.489090 41 H 10.075185 8.793175 8.119463 2.464932 5.650921 42 H 3.931881 3.305296 2.070068 4.944901 12.131515 43 H 4.146454 2.795780 2.086333 5.124240 12.451199 11 12 13 14 15 11 C 0.000000 12 C 2.092972 0.000000 13 C 3.481603 2.537202 0.000000 14 C 4.059157 3.622649 1.516460 0.000000 15 C 4.632868 4.123338 2.682246 1.560218 0.000000 16 C 5.030119 5.058204 3.891198 2.586499 1.481832 17 C 5.725728 5.740968 4.981341 3.820172 2.454471 18 C 6.272055 5.857523 5.295042 4.365140 2.817907 19 C 5.713534 4.910313 4.480506 3.866137 2.422313 20 C 4.787949 3.853550 3.152938 2.665574 1.472121 21 C 5.473345 4.790297 2.596748 1.470025 1.577102 22 C 6.611636 6.175973 3.880894 2.616216 2.672116 23 C 8.507367 8.406264 6.082000 4.784160 4.869901 24 C 8.798324 8.378418 6.035697 4.829446 4.724507 25 C 10.197648 9.648434 7.314697 6.184717 5.966098 26 C 11.283441 10.872528 8.496740 7.330617 7.183831 27 C 12.575659 12.064435 9.701451 8.582096 8.362469 28 C 12.883226 12.165388 9.875755 8.846322 8.508248 29 C 11.955039 11.094513 8.888651 7.933279 7.518997 30 C 10.589686 9.789809 7.559454 6.562034 6.185500 31 C 14.282448 13.504279 11.238110 10.244435 9.870485 32 H 1.080346 3.137262 4.463887 4.874710 5.395997 33 H 3.152584 1.080369 2.872637 4.071092 4.443981 34 H 5.139911 5.498792 4.171097 2.766787 2.224452 35 H 7.335368 6.905309 6.325617 5.357209 3.799796 36 H 5.941484 4.880437 2.758706 2.181825 2.210462 37 H 9.280169 9.329296 7.023734 5.723134 5.842959 38 H 11.212102 10.988827 8.597479 7.384259 7.353729 39 H 13.429269 13.005923 10.618647 9.477056 9.300961 40 H 12.384438 11.373812 9.273340 8.416269 7.922765 41 H 9.912718 8.976199 6.844438 5.936631 5.481521 42 H 4.144973 2.665401 1.087060 2.177448 2.910909 43 H 3.901353 3.166782 1.093347 2.117374 3.552303 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416272 1.453300 0.000000 19 C 2.757745 2.368369 1.345728 0.000000 20 C 2.442614 2.734049 2.358871 1.332418 0.000000 21 C 2.635870 3.734152 4.061714 3.635906 2.650285 22 C 3.089269 4.138227 4.658650 4.589238 3.875496 23 C 4.716427 5.575195 6.319036 6.622134 6.135363 24 C 4.823209 5.568904 6.005190 6.185236 5.771643 25 C 6.079753 6.650693 6.898952 7.103210 6.838448 26 C 7.148350 7.703337 8.065572 8.383391 8.141283 27 C 8.356280 8.808163 9.037330 9.355176 9.204726 28 C 8.637481 8.993921 8.997354 9.221143 9.152853 29 C 7.788061 8.121959 7.978146 8.083756 8.025348 30 C 6.476809 6.910605 6.862677 6.942443 6.785388 31 C 10.003705 10.288377 10.208553 10.436580 10.436649 32 H 5.549718 6.165140 6.837577 6.435540 5.622518 33 H 5.552693 6.155628 6.029521 4.912393 3.901224 34 H 1.082987 2.110072 3.400781 3.840466 3.432883 35 H 3.303860 2.190833 1.088552 2.162279 3.331227 36 H 3.477946 4.389935 4.379843 3.703991 2.727200 37 H 5.537865 6.339628 7.173069 7.582636 7.140143 38 H 7.196305 7.822669 8.368509 8.753658 8.450907 39 H 9.216699 9.667573 9.968900 10.346890 10.199036 40 H 8.287509 8.535783 8.211443 8.231716 8.246877 41 H 5.932402 6.344776 6.146877 6.086793 5.926526 42 H 4.315372 5.254733 5.273221 4.257687 2.956620 43 H 4.670776 5.865205 6.283208 5.523047 4.196453 21 22 23 24 25 21 C 0.000000 22 C 1.477777 0.000000 23 C 3.889501 2.424047 0.000000 24 C 3.613712 2.216877 1.368182 0.000000 25 C 4.865729 3.587727 2.539716 1.475185 0.000000 26 C 6.100059 4.722865 3.020669 2.507191 1.401368 27 C 7.285046 5.974871 4.404473 3.778440 2.422091 28 C 7.450730 6.306173 5.207400 4.267469 2.792396 29 C 6.488832 5.518174 4.955069 3.765071 2.422228 30 C 5.126983 4.131851 3.774091 2.485880 1.400723 31 C 8.831628 7.726857 6.621228 5.705461 4.230400 32 H 6.299070 7.326557 9.052294 9.464419 10.893395 33 H 5.004810 6.456606 8.791216 8.601146 9.775334 34 H 2.959635 3.056648 4.259669 4.668741 6.013235 35 H 4.878234 5.282246 6.697151 6.296389 7.004888 36 H 1.085498 2.132444 4.487414 3.914028 4.948115 37 H 4.931585 3.482937 1.080123 2.212831 2.945374 38 H 6.296584 4.842484 2.719459 2.734967 2.162681 39 H 8.230194 6.869636 5.065801 4.654196 3.406301 40 H 6.950432 6.155837 5.898560 4.635078 3.406615 41 H 4.470103 3.733655 4.042082 2.677020 2.147233 42 H 2.751469 4.143624 6.477354 6.201168 7.347494 43 H 3.086862 4.116191 6.092420 6.139033 7.417234 26 27 28 29 30 26 C 0.000000 27 C 1.385652 0.000000 28 C 2.407563 1.400200 0.000000 29 C 2.790496 2.428040 1.399002 0.000000 30 C 2.415978 2.790829 2.407760 1.386862 0.000000 31 C 3.721659 2.455570 1.438005 2.455530 3.722675 32 H 11.916732 13.236442 13.617296 12.743276 11.367959 33 H 11.057206 12.179619 12.161491 11.017381 9.768143 34 H 6.935622 8.214870 8.668488 7.962327 6.634428 35 H 8.116626 8.972208 8.854303 7.856852 6.868603 36 H 6.270163 7.334644 7.315611 6.227880 4.936531 37 H 2.909458 4.244476 5.282960 5.313662 4.315725 38 H 1.084512 2.132998 3.385671 3.874933 3.404057 39 H 2.148970 1.084067 2.156794 3.408771 3.874872 40 H 3.874700 3.408933 2.155564 1.084227 2.150312 41 H 3.394405 3.874163 3.393579 2.147397 1.083395 42 H 8.611479 9.726670 9.747724 8.659509 7.390642 43 H 8.515165 9.731366 9.979392 9.069856 7.753767 31 32 33 34 35 31 C 0.000000 32 H 15.029996 0.000000 33 H 13.451960 4.168730 0.000000 34 H 10.064755 5.529886 6.128703 0.000000 35 H 9.979279 7.868471 7.020474 4.186038 0.000000 36 H 8.634890 6.864911 4.859332 3.970584 5.126024 37 H 6.625194 9.746635 9.768495 4.953225 7.493167 38 H 4.586487 11.771475 11.271034 6.822764 8.481061 39 H 2.674105 14.050158 13.159803 8.994553 9.884977 40 H 2.674128 13.217664 11.199223 8.582116 8.026928 41 H 4.600066 10.739522 8.883858 6.241149 6.194507 42 H 11.056383 5.194209 2.568053 4.799523 6.245795 43 H 11.341749 4.809037 3.515672 4.756444 7.298653 36 37 38 39 40 36 H 0.000000 37 H 5.560236 0.000000 38 H 6.621829 2.243619 0.000000 39 H 8.334927 4.695146 2.459682 0.000000 40 H 6.548457 6.336403 4.959108 4.301783 0.000000 41 H 4.130661 4.790640 4.296390 4.958220 2.482534 42 H 2.486178 7.483379 8.843161 10.695818 8.924606 43 H 3.240904 6.969246 8.547795 10.602216 9.507230 41 42 43 41 H 0.000000 42 H 6.570972 0.000000 43 H 7.123259 1.780262 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276318 0.0637697 0.0618822 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2598483671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.001326 -0.000949 0.000630 Rot= 1.000000 0.000019 -0.000006 -0.000051 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2388 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 2248 2127. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320835 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001220 0.000000442 -0.000003509 2 9 0.000001604 0.000004584 0.000000987 3 9 0.000004200 0.000001996 -0.000001263 4 8 0.000001447 0.000008033 0.000006079 5 1 0.000001969 0.000002557 -0.000000269 6 7 0.000003883 0.000003556 0.000000997 7 7 -0.000000864 -0.000001877 0.000002009 8 7 0.000001694 -0.000000800 0.000001091 9 7 0.000002155 0.000003300 0.000002374 10 7 -0.000000820 -0.000002152 0.000005554 11 6 0.000004613 0.000013735 -0.000001187 12 6 -0.000005110 0.000001697 -0.000014109 13 6 0.000002807 0.000005139 -0.000001053 14 6 -0.000006400 -0.000033681 0.000002209 15 6 0.000008102 0.000028563 0.000012293 16 6 0.000002240 -0.000003691 -0.000000834 17 6 -0.000000878 -0.000005322 0.000000035 18 6 -0.000001415 0.000012675 -0.000001352 19 6 0.000001639 -0.000002696 0.000006471 20 6 -0.000009407 -0.000008404 -0.000001248 21 6 -0.000002831 0.000003882 -0.000019691 22 6 -0.000002198 -0.000003578 0.000002880 23 6 -0.000002536 -0.000004374 0.000000841 24 6 0.000001051 -0.000001147 -0.000002128 25 6 -0.000001067 -0.000005095 -0.000001488 26 6 -0.000002485 -0.000005340 0.000002980 27 6 -0.000001367 -0.000009009 -0.000001894 28 6 -0.000000648 0.000002175 0.000006300 29 6 0.000002585 -0.000001464 -0.000004324 30 6 0.000001421 0.000007463 0.000004356 31 6 0.000001494 -0.000007925 -0.000009996 32 1 -0.000000390 0.000002542 0.000002628 33 1 0.000000808 -0.000000853 0.000001585 34 1 -0.000000636 0.000003326 -0.000000064 35 1 -0.000001817 -0.000001492 -0.000000888 36 1 -0.000000399 -0.000003083 0.000003674 37 1 0.000000646 -0.000000323 -0.000002386 38 1 -0.000000096 -0.000000206 -0.000000778 39 1 -0.000000072 -0.000002647 -0.000000754 40 1 -0.000000167 -0.000002431 0.000001162 41 1 -0.000000948 -0.000002574 0.000002053 42 1 -0.000000747 0.000001108 0.000000004 43 1 -0.000002278 0.000003389 0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033681 RMS 0.000005868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009874 RMS 0.000002656 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 24 25 26 27 DE= -1.03D-08 DEPred=-7.22D-09 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.25D-03 DXMaxT set to 3.19D-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 1 1 0 1 0 Eigenvalues --- 0.00010 0.00141 0.00252 0.00837 0.01037 Eigenvalues --- 0.01386 0.01454 0.01541 0.01692 0.01788 Eigenvalues --- 0.01805 0.01876 0.01879 0.02019 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02204 0.02207 0.02214 0.02300 0.02383 Eigenvalues --- 0.02454 0.02461 0.02517 0.02539 0.02588 Eigenvalues --- 0.02811 0.03247 0.04318 0.04703 0.05573 Eigenvalues --- 0.05768 0.05876 0.06540 0.06718 0.06897 Eigenvalues --- 0.08456 0.08566 0.09217 0.10584 0.12558 Eigenvalues --- 0.12904 0.15516 0.15797 0.15874 0.15982 Eigenvalues --- 0.15997 0.16001 0.16005 0.16065 0.16096 Eigenvalues --- 0.16438 0.17102 0.17838 0.20689 0.20921 Eigenvalues --- 0.22001 0.22403 0.22896 0.22942 0.23748 Eigenvalues --- 0.23888 0.24214 0.24311 0.24610 0.24732 Eigenvalues --- 0.25000 0.25263 0.26049 0.26463 0.27942 Eigenvalues --- 0.29816 0.30348 0.30820 0.31192 0.32612 Eigenvalues --- 0.33357 0.34207 0.34429 0.34886 0.34962 Eigenvalues --- 0.35099 0.35195 0.35256 0.35291 0.35410 Eigenvalues --- 0.35437 0.35489 0.35575 0.35700 0.35907 Eigenvalues --- 0.35994 0.36205 0.37748 0.40176 0.41925 Eigenvalues --- 0.42495 0.43239 0.45756 0.45928 0.46528 Eigenvalues --- 0.46690 0.47748 0.48320 0.48859 0.50282 Eigenvalues --- 0.50588 0.51461 0.51885 0.53662 0.53771 Eigenvalues --- 0.55079 0.56904 0.57059 0.58670 0.63043 Eigenvalues --- 0.64430 0.69432 1.29838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.83996507D-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: 1.61313 -0.61313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049922 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00001 -0.00001 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53549 -0.00000 0.00000 0.00001 0.00001 2.53549 R4 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60653 -0.00001 -0.00000 -0.00002 -0.00003 2.60650 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00001 2.56097 R8 2.49849 -0.00001 0.00000 -0.00000 -0.00000 2.49848 R9 2.55188 -0.00000 0.00000 -0.00001 -0.00000 2.55187 R10 2.49606 0.00000 0.00000 0.00000 0.00001 2.49607 R11 2.53418 0.00001 0.00000 0.00000 0.00000 2.53419 R12 2.74934 0.00001 0.00001 -0.00000 0.00001 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60373 0.00000 0.00001 -0.00000 0.00001 2.60374 R15 2.18831 0.00001 0.00000 0.00000 0.00000 2.18831 R16 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86569 0.00001 0.00000 0.00000 0.00001 2.86570 R19 2.05425 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94838 0.00001 0.00001 0.00009 0.00010 2.94848 R22 2.77794 -0.00000 0.00001 -0.00002 -0.00001 2.77794 R23 2.80026 0.00000 0.00002 -0.00001 0.00000 2.80026 R24 2.78191 -0.00001 0.00002 -0.00002 -0.00000 2.78190 R25 2.98029 -0.00000 -0.00005 -0.00004 -0.00009 2.98020 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54463 R27 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R28 2.74634 0.00000 0.00002 -0.00001 0.00000 2.74634 R29 2.54306 -0.00000 -0.00002 0.00001 -0.00001 2.54305 R30 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00002 0.00001 -0.00001 2.51790 R32 2.79259 0.00000 0.00002 0.00001 0.00002 2.79261 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00001 -0.00000 0.00001 2.78770 R37 2.64820 0.00000 0.00001 -0.00000 0.00001 2.64821 R38 2.64698 0.00001 0.00001 0.00000 0.00001 2.64700 R39 2.61850 -0.00000 -0.00001 -0.00000 -0.00001 2.61850 R40 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R41 2.64599 0.00000 0.00001 0.00000 0.00001 2.64600 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71743 -0.00001 -0.00001 -0.00001 -0.00001 2.71742 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00001 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04732 -0.00000 -0.00000 -0.00000 -0.00001 2.04731 A1 1.55359 -0.00000 0.00001 -0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00002 0.00001 -0.00000 1.87030 A3 1.79476 -0.00001 0.00001 -0.00001 -0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00001 -0.00001 1.79492 A5 1.91210 -0.00000 -0.00000 0.00000 0.00000 1.91210 A6 2.09741 0.00000 0.00001 -0.00001 0.00001 2.09741 A7 2.27365 0.00000 -0.00001 0.00000 -0.00001 2.27365 A8 1.94954 -0.00000 0.00001 -0.00001 -0.00000 1.94953 A9 1.99868 0.00001 -0.00001 0.00001 0.00001 1.99869 A10 2.15950 -0.00000 0.00001 0.00000 0.00001 2.15952 A11 2.12500 -0.00001 -0.00001 -0.00001 -0.00002 2.12498 A12 1.92429 0.00000 -0.00000 0.00000 0.00000 1.92429 A13 2.21687 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92428 0.00001 0.00001 -0.00000 0.00001 1.92429 A16 1.88806 -0.00000 -0.00001 0.00000 -0.00001 1.88805 A17 1.90404 -0.00000 0.00001 0.00000 0.00001 1.90405 A18 1.96292 -0.00000 -0.00000 0.00001 0.00000 1.96292 A19 1.87340 -0.00000 -0.00001 -0.00001 -0.00001 1.87339 A20 1.91058 0.00000 -0.00000 -0.00000 -0.00001 1.91057 A21 1.97937 0.00000 0.00001 0.00002 0.00002 1.97939 A22 2.00617 0.00000 0.00002 0.00001 0.00003 2.00620 A23 2.00180 -0.00000 0.00001 0.00001 0.00002 2.00182 A24 2.11761 -0.00001 -0.00001 -0.00002 -0.00003 2.11759 A25 2.10824 -0.00000 -0.00002 -0.00000 -0.00002 2.10822 A26 2.03250 -0.00000 -0.00002 -0.00005 -0.00007 2.03243 A27 2.14727 0.00001 -0.00002 -0.00002 -0.00003 2.14724 A28 1.94713 -0.00000 -0.00001 0.00001 -0.00001 1.94712 A29 2.07663 -0.00000 -0.00002 0.00002 -0.00000 2.07663 A30 2.10636 0.00001 0.00006 0.00005 0.00012 2.10647 A31 2.10020 0.00000 0.00001 0.00000 0.00001 2.10021 A32 2.08531 0.00000 -0.00001 0.00001 0.00000 2.08532 A33 2.09758 -0.00000 -0.00000 -0.00001 -0.00002 2.09756 A34 2.10984 0.00000 0.00001 -0.00001 -0.00000 2.10984 A35 2.07434 -0.00000 -0.00000 -0.00001 -0.00001 2.07433 A36 2.08150 0.00000 -0.00000 0.00002 0.00001 2.08151 A37 2.01647 -0.00001 -0.00005 0.00002 -0.00003 2.01643 A38 2.06570 -0.00000 0.00002 -0.00001 0.00000 2.06570 A39 2.18127 0.00001 0.00003 0.00000 0.00003 2.18130 A40 2.15502 0.00000 0.00008 -0.00003 0.00005 2.15507 A41 2.06098 -0.00000 0.00002 -0.00001 0.00001 2.06099 A42 2.12973 -0.00000 0.00002 -0.00002 -0.00000 2.12972 A43 2.08373 0.00000 -0.00005 0.00004 -0.00001 2.08372 A44 2.18384 -0.00000 -0.00001 -0.00002 -0.00003 2.18381 A45 2.03229 0.00000 -0.00000 -0.00000 -0.00000 2.03228 A46 2.12906 0.00000 -0.00002 0.00001 -0.00001 2.12905 A47 1.93531 -0.00000 0.00003 0.00000 0.00004 1.93534 A48 1.94918 0.00000 0.00000 -0.00001 -0.00001 1.94917 A49 1.99289 0.00000 -0.00001 0.00001 0.00000 1.99289 A50 2.19244 -0.00001 -0.00000 -0.00001 -0.00002 2.19243 A51 2.09779 0.00000 0.00001 0.00000 0.00001 2.09780 A52 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A53 2.10043 -0.00000 -0.00002 -0.00001 -0.00003 2.10041 A54 2.25061 0.00000 0.00002 0.00001 0.00003 2.25064 A55 1.99656 0.00000 -0.00000 0.00000 0.00000 1.99656 A56 2.07846 0.00000 -0.00001 0.00000 -0.00001 2.07846 A57 2.20814 -0.00000 0.00001 -0.00001 0.00001 2.20815 A58 2.11652 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-0.00002 3.14162 A77 3.14158 0.00000 0.00001 0.00001 0.00001 3.14160 D1 0.00873 0.00000 -0.00001 0.00002 0.00001 0.00874 D2 3.13786 -0.00000 -0.00002 0.00002 0.00000 3.13786 D3 -0.00946 -0.00000 0.00003 -0.00002 0.00001 -0.00945 D4 3.12997 -0.00000 0.00009 -0.00001 0.00008 3.13006 D5 -0.89727 0.00000 -0.00005 0.00004 -0.00000 -0.89728 D6 1.64599 0.00000 -0.00002 0.00005 0.00003 1.64602 D7 2.86566 0.00000 -0.00004 0.00002 -0.00002 2.86564 D8 -0.00678 -0.00000 -0.00000 -0.00002 -0.00002 -0.00680 D9 3.13452 -0.00000 -0.00000 -0.00001 -0.00001 3.13451 D10 0.00558 0.00000 0.00001 0.00001 0.00002 0.00560 D11 -3.13093 -0.00000 -0.00002 -0.00001 -0.00003 -3.13097 D12 -0.00125 -0.00000 0.00002 -0.00001 0.00000 -0.00125 D13 3.13382 -0.00000 0.00001 -0.00005 -0.00004 3.13379 D14 0.00507 0.00000 -0.00001 0.00002 0.00001 0.00508 D15 -3.13623 -0.00000 -0.00001 0.00001 -0.00000 -3.13624 D16 -0.00291 -0.00000 -0.00002 -0.00000 -0.00002 -0.00293 D17 3.13386 0.00000 0.00002 0.00002 0.00003 3.13390 D18 -3.13712 -0.00000 -0.00001 0.00004 0.00003 -3.13709 D19 -0.00035 0.00000 0.00002 0.00006 0.00008 -0.00027 D20 -0.82934 0.00000 0.00011 0.00003 0.00013 -0.82921 D21 -2.98237 0.00000 0.00011 0.00002 0.00013 -2.98224 D22 1.22381 0.00000 0.00012 0.00001 0.00013 1.22394 D23 2.30421 0.00000 0.00010 -0.00002 0.00008 2.30429 D24 0.15118 -0.00000 0.00011 -0.00003 0.00008 0.15126 D25 -1.92583 0.00000 0.00011 -0.00003 0.00008 -1.92575 D26 -0.00538 -0.00000 -0.00001 -0.00002 -0.00003 -0.00541 D27 -3.13525 0.00000 -0.00000 -0.00002 -0.00002 -3.13527 D28 -0.00223 0.00000 0.00003 0.00001 0.00004 -0.00219 D29 -3.13768 0.00000 -0.00001 0.00001 0.00000 -3.13768 D30 1.20679 0.00000 -0.00004 0.00002 -0.00002 1.20677 D31 -1.29393 -0.00000 -0.00008 0.00000 -0.00007 -1.29400 D32 -2.59807 0.00000 -0.00003 0.00005 0.00002 -2.59805 D33 -2.96760 0.00000 -0.00004 0.00003 -0.00002 -2.96762 D34 0.81487 -0.00000 -0.00008 0.00001 -0.00007 0.81480 D35 -0.48927 0.00000 -0.00004 0.00006 0.00002 -0.48924 D36 -0.86519 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-0.00012 -0.00000 -0.00012 0.01361 D91 0.00573 -0.00000 -0.00005 -0.00000 -0.00006 0.00567 D92 -3.12907 -0.00000 -0.00012 -0.00001 -0.00013 -3.12920 D93 3.13592 0.00000 0.00004 -0.00000 0.00004 3.13596 D94 -0.00445 0.00000 0.00003 -0.00000 0.00003 -0.00442 D95 -0.00448 0.00000 0.00004 0.00000 0.00005 -0.00444 D96 3.13834 0.00000 0.00004 0.00000 0.00004 3.13838 D97 -0.00293 0.00000 0.00003 0.00000 0.00003 -0.00290 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00001 -3.14126 D99 3.13197 0.00000 0.00009 0.00001 0.00010 3.13207 D100 -0.00635 0.00000 0.00006 0.00000 0.00006 -0.00629 D101 -0.00118 -0.00000 0.00001 -0.00000 0.00001 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00001 -3.14092 D103 3.13716 0.00000 0.00004 0.00000 0.00005 3.13721 D104 -0.00258 0.00000 0.00003 0.00000 0.00003 -0.00255 D105 0.00240 -0.00000 -0.00002 0.00000 -0.00002 0.00238 D106 -3.14043 -0.00000 -0.00002 -0.00000 -0.00002 -3.14045 D107 -3.14104 -0.00000 -0.00001 0.00000 -0.00001 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 -0.00001 -0.00000 -0.00001 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00001 0.00000 -0.00001 -3.13989 D112 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002842 0.000006 NO RMS Displacement 0.000499 0.000004 NO Predicted change in Energy=-5.198353D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637300 5.304743 7.292755 2 9 0 -1.112285 7.928958 3.839938 3 9 0 3.889992 9.619430 3.879586 4 8 0 3.111987 5.625427 4.902901 5 1 0 3.255905 5.387770 3.965262 6 7 0 5.261375 7.451616 0.951809 7 7 0 4.353012 6.048958 2.459873 8 7 0 4.952750 7.085663 3.083667 9 7 0 2.052748 7.543031 8.479024 10 7 0 -0.386154 9.409461 15.449782 11 6 0 4.561335 6.314450 1.182848 12 6 0 5.485804 7.911107 2.171053 13 6 0 4.938314 7.172709 4.535884 14 6 0 3.537525 6.927690 5.062585 15 6 0 2.419070 8.006946 4.925816 16 6 0 1.062440 7.512955 4.592111 17 6 0 0.117120 8.365579 4.153228 18 6 0 0.347613 9.796695 4.257468 19 6 0 1.635789 10.182223 4.203192 20 6 0 2.660605 9.346028 4.363985 21 6 0 3.072617 7.578907 6.295766 22 6 0 2.291985 6.919402 7.363250 23 6 0 1.001066 5.525744 8.868993 24 6 0 1.320497 6.766108 9.350021 25 6 0 0.952493 7.318222 10.667566 26 6 0 0.308884 6.531169 11.632013 27 6 0 -0.038747 7.064197 12.862889 28 6 0 0.259957 8.402579 13.145881 29 6 0 0.906527 9.198340 12.194082 30 6 0 1.248463 8.654645 10.964915 31 6 0 -0.097951 8.960304 14.422079 32 1 0 4.195308 5.665835 0.400245 33 1 0 6.012011 8.815960 2.438525 34 1 0 0.832168 6.462148 4.717160 35 1 0 -0.482135 10.433368 4.559311 36 1 0 3.700268 8.372117 6.689690 37 1 0 0.433472 4.738835 9.343623 38 1 0 0.080430 5.490894 11.427568 39 1 0 -0.536258 6.451705 13.606217 40 1 0 1.135781 10.233645 12.420213 41 1 0 1.748750 9.261431 10.219756 42 1 0 5.324659 8.147972 4.821010 43 1 0 5.582512 6.391033 4.947459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135043 0.000000 3 F 5.944818 5.280345 0.000000 4 O 2.826472 4.927537 4.195774 0.000000 5 H 3.701215 5.055139 4.279761 0.977937 0.000000 6 N 7.612528 7.013750 3.892556 4.854478 4.166805 7 N 5.593363 5.942092 3.870174 2.772708 1.976616 8 N 5.646265 6.169906 2.860580 2.971583 2.557212 9 N 2.567053 5.629164 5.370449 4.193787 5.144588 10 N 9.353083 11.726365 12.336894 11.738510 12.701686 11 C 6.848391 6.469678 4.318101 4.051439 3.210095 12 C 6.916354 6.805900 2.895526 4.280459 3.815608 13 C 4.688959 6.137264 2.741559 2.421622 2.518356 14 C 3.349399 4.911022 2.961280 1.379300 1.911748 15 C 3.676339 3.695360 2.420395 2.480381 2.912567 16 C 3.535554 2.338430 3.597218 2.803568 3.117795 17 C 4.640722 1.341725 3.985171 4.127914 4.330665 18 C 5.572602 2.407089 3.566885 5.045575 5.289818 19 C 5.773665 3.572263 2.345824 4.840779 5.066376 20 C 5.094784 4.064162 1.349364 3.786429 4.022582 21 C 2.868091 4.864877 3.266459 2.399522 3.204049 22 C 1.743761 5.002198 4.688250 2.898291 3.849852 23 C 1.714106 5.960963 7.070950 4.493974 5.399066 24 C 2.543284 6.134465 6.683517 4.928232 5.885682 25 C 3.989035 7.159107 7.746039 6.384382 7.345287 26 C 4.700848 8.043008 9.080849 7.345659 8.292851 27 C 6.077104 9.127647 10.132321 8.680933 9.634984 28 C 6.764077 9.418489 10.026070 9.153871 10.116746 29 C 6.302153 8.687846 8.843598 8.413744 9.367685 30 C 4.985759 7.540892 7.623015 7.028292 7.981068 31 C 8.197651 10.680555 11.290805 10.584888 11.548003 32 H 7.360740 6.717423 5.275410 4.631320 3.697180 33 H 7.418240 7.314802 2.687971 4.966164 4.656128 34 H 2.936241 2.588813 4.474399 2.435606 2.755747 35 H 6.185993 2.680794 4.498890 6.012659 6.307448 36 H 3.745439 5.610539 3.080335 3.329113 4.065255 37 H 2.444486 6.546510 8.100829 5.261226 6.108520 38 H 4.422123 8.058464 9.409016 7.195812 8.110505 39 H 6.774930 9.894154 11.146009 9.473127 10.414436 40 H 7.129966 9.164415 8.994734 9.036096 9.973145 41 H 4.922919 7.117801 6.701555 6.583912 7.509692 42 H 5.271631 6.514961 2.260473 3.356464 3.553978 43 H 4.716475 6.957882 3.798358 2.586818 2.717415 6 7 8 9 10 6 N 0.000000 7 N 2.250961 0.000000 8 N 2.184946 1.350394 0.000000 9 N 8.183068 6.614654 6.142399 0.000000 10 N 15.681804 14.229914 13.668385 7.617301 0.000000 11 C 1.355205 1.320862 2.088323 7.812593 15.414350 12 C 1.322140 2.198689 1.341033 7.191095 14.596219 13 C 3.609397 2.432122 1.454894 4.900203 12.347721 14 C 4.488277 2.865537 2.438018 3.775614 11.377536 15 C 4.917298 3.695231 3.265243 3.602040 10.981357 16 C 5.557573 4.185403 4.194341 4.011197 11.116842 17 C 6.127624 5.116344 5.115219 4.809964 11.355841 18 C 6.369603 5.772358 5.471270 5.080159 11.223023 19 C 5.583241 5.244649 4.673783 5.042016 11.453000 20 C 4.689962 4.166600 3.464447 4.533633 11.497029 21 C 5.776222 4.323683 3.754433 2.409987 9.955403 22 C 7.085697 5.389677 5.042037 1.300423 8.874955 23 C 9.194618 7.251628 7.177683 2.308150 7.766237 24 C 9.302172 7.562050 7.250005 1.377838 6.863459 25 C 10.629214 8.974452 8.577392 2.459841 5.388400 26 C 11.808520 10.035720 9.744084 3.742495 4.831460 27 C 13.042822 11.337593 10.979466 4.880769 3.508985 28 C 13.214155 11.682611 11.180550 5.072719 2.596004 29 C 12.182136 10.795912 10.189945 4.225580 3.509299 30 C 10.854171 9.421442 8.848588 2.839404 4.832780 31 C 14.575551 13.091272 12.553224 6.477196 1.158006 32 H 2.151682 2.100886 3.128959 8.566277 16.170749 33 H 2.152955 3.226303 2.128889 7.333739 14.511429 34 H 5.897015 4.202668 4.476188 4.099968 11.196434 35 H 7.408969 6.856336 6.551536 5.490339 10.938920 36 H 6.017279 4.869754 4.028284 2.569712 9.721839 37 H 10.054370 8.029024 8.069604 3.351582 7.731217 38 H 11.850238 9.949168 9.793031 4.098197 5.634810 39 H 13.955157 12.178184 11.885082 5.846542 3.488494 40 H 12.501379 11.272558 10.566462 4.859342 3.489106 41 H 10.075158 8.793064 8.119320 2.464845 5.650920 42 H 3.931874 3.305288 2.070067 4.944939 12.131593 43 H 4.146466 2.795848 2.086344 5.124284 12.451292 11 12 13 14 15 11 C 0.000000 12 C 2.092966 0.000000 13 C 3.481605 2.537204 0.000000 14 C 4.059139 3.622687 1.516463 0.000000 15 C 4.632889 4.123441 2.682274 1.560269 0.000000 16 C 5.030085 5.058280 3.891186 2.586489 1.481834 17 C 5.725499 5.740935 4.981293 3.820160 2.454483 18 C 6.271745 5.857438 5.295032 4.365197 2.817947 19 C 5.713228 4.910211 4.480461 3.866153 2.422301 20 C 4.787784 3.853531 3.152907 2.665593 1.472118 21 C 5.473305 4.790312 2.596730 1.470020 1.577055 22 C 6.611603 6.175992 3.880879 2.616199 2.672076 23 C 8.507314 8.406261 6.081961 4.784121 4.869881 24 C 8.798281 8.378448 6.035714 4.829434 4.724419 25 C 10.197607 9.648480 7.314744 6.184717 5.965977 26 C 11.283411 10.872650 8.496956 7.330671 7.183584 27 C 12.575621 12.064547 9.701646 8.582138 8.362222 28 C 12.883179 12.165438 9.875812 8.846322 8.508099 29 C 11.954988 11.094497 8.888560 7.933238 7.518969 30 C 10.589640 9.789786 7.559337 6.561987 6.185511 31 C 14.282393 13.504325 11.238164 10.244430 9.870324 32 H 1.080344 3.137258 4.463881 4.874666 5.395982 33 H 3.152577 1.080368 2.872631 4.071159 4.444136 34 H 5.140026 5.498952 4.171114 2.766767 2.224454 35 H 7.335024 6.905206 6.325640 5.357306 3.799847 36 H 5.941443 4.880446 2.758663 2.181818 2.210446 37 H 9.280090 9.329262 7.023653 5.723069 5.842958 38 H 11.212094 10.989021 8.597840 7.384368 7.353402 39 H 13.429237 13.006078 10.618933 9.477126 9.300650 40 H 12.384381 11.373749 9.273146 8.416199 7.922815 41 H 9.912671 8.976112 6.844157 5.936538 5.481685 42 H 4.144960 2.665398 1.087059 2.177452 2.910897 43 H 3.901405 3.166766 1.093345 2.117363 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.346558 0.000000 18 C 2.416285 1.453302 0.000000 19 C 2.757712 2.368342 1.345724 0.000000 20 C 2.442607 2.734047 2.358894 1.332413 0.000000 21 C 2.635830 3.734205 4.061882 3.636013 2.650329 22 C 3.089223 4.138323 4.658893 4.589397 3.875563 23 C 4.716406 5.575344 6.319350 6.622338 6.135449 24 C 4.823078 5.568939 6.005419 6.185394 5.771692 25 C 6.079569 6.650670 6.899135 7.103346 6.838478 26 C 7.147865 7.702861 8.065301 8.383213 8.141146 27 C 8.355822 8.807729 9.037095 9.355025 9.204598 28 C 8.637267 8.993863 8.997506 9.221265 9.152863 29 C 7.788119 8.122315 7.978738 8.084193 8.025523 30 C 6.476935 6.911048 6.863355 6.942940 6.785605 31 C 10.003479 10.288307 10.208692 10.436694 10.436650 32 H 5.549636 6.164830 6.837174 6.435162 5.622310 33 H 5.552838 6.155712 6.029577 4.912438 3.901319 34 H 1.082986 2.110063 3.400782 3.840433 3.432881 35 H 3.303877 2.190835 1.088551 2.162289 3.331257 36 H 3.477950 4.390061 4.380117 3.704218 2.727326 37 H 5.537888 6.339839 7.173443 7.582880 7.140248 38 H 7.195592 7.821840 8.367893 8.753245 8.450654 39 H 9.216083 9.666893 9.968414 10.346566 10.198818 40 H 8.287744 8.536415 8.212340 8.232380 8.247167 41 H 5.932839 6.345671 6.148054 6.087665 5.926947 42 H 4.315339 5.254689 5.273221 4.257657 2.956585 43 H 4.670763 5.865164 6.283215 5.523013 4.196424 21 22 23 24 25 21 C 0.000000 22 C 1.477788 0.000000 23 C 3.889511 2.424049 0.000000 24 C 3.613730 2.216878 1.368184 0.000000 25 C 4.865750 3.587729 2.539725 1.475189 0.000000 26 C 6.100124 4.722897 3.020642 2.507199 1.401372 27 C 7.285096 5.974889 4.404459 3.778444 2.422092 28 C 7.450742 6.306169 5.207417 4.267474 2.792397 29 C 6.488809 5.518151 4.955111 3.765078 2.422233 30 C 5.126958 4.131827 3.774138 2.485889 1.400730 31 C 8.831632 7.726846 6.621239 5.705459 4.230394 32 H 6.299004 7.326494 9.052209 9.464335 10.893306 33 H 5.004862 6.456659 8.791245 8.601219 9.775431 34 H 2.959519 3.056458 4.259471 4.668432 6.012875 35 H 4.878471 5.282592 6.697613 6.296759 7.005217 36 H 1.085498 2.132447 4.487415 3.914069 4.948178 37 H 4.931585 3.482932 1.080122 2.212846 2.945410 38 H 6.296695 4.842550 2.719392 2.734984 2.162688 39 H 8.230265 6.869668 5.065774 4.654202 3.406303 40 H 6.950382 6.155801 5.898614 4.635085 3.406620 41 H 4.470035 3.733609 4.042147 2.677028 2.147236 42 H 2.751442 4.143607 6.477322 6.201194 7.347553 43 H 3.086835 4.116162 6.092355 6.139056 7.417303 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400205 0.000000 29 C 2.790502 2.428047 1.399003 0.000000 30 C 2.415985 2.790832 2.407757 1.386859 0.000000 31 C 3.721650 2.455565 1.437998 2.455526 3.722666 32 H 11.916615 13.236319 13.617195 12.743205 11.367899 33 H 11.057402 12.179807 12.161598 11.017399 9.768149 34 H 6.934968 8.214247 8.668104 7.962201 6.634364 35 H 8.116402 8.972029 8.854602 7.857698 6.869540 36 H 6.270338 7.334799 7.315673 6.227838 4.936468 37 H 2.909418 4.244471 5.283019 5.313764 4.315828 38 H 1.084509 2.132986 3.385666 3.874937 3.404067 39 H 2.148967 1.084067 2.156798 3.408776 3.874875 40 H 3.874706 3.408941 2.155566 1.084227 2.150309 41 H 3.394409 3.874162 3.393572 2.147390 1.083391 42 H 8.611726 9.726896 9.747795 8.659409 7.390511 43 H 8.515519 9.731687 9.979480 9.069695 7.753560 31 32 33 34 35 31 C 0.000000 32 H 15.029885 0.000000 33 H 13.452064 4.168727 0.000000 34 H 10.064360 5.529971 6.128897 0.000000 35 H 9.979564 7.868016 7.020518 4.186036 0.000000 36 H 8.634945 6.864849 4.859378 3.970498 5.126379 37 H 6.625249 9.746525 9.768491 4.953072 7.493709 38 H 4.586472 11.771350 11.271318 6.821877 8.480417 39 H 2.674100 14.050018 13.160048 8.993777 9.884486 40 H 2.674128 13.217610 11.199175 8.582155 8.028158 41 H 4.600054 10.739496 8.883771 6.241368 6.196041 42 H 11.056451 5.194189 2.568053 4.799506 6.245829 43 H 11.341836 4.809095 3.515606 4.756454 7.298704 36 37 38 39 40 36 H 0.000000 37 H 5.560221 0.000000 38 H 6.622097 2.243448 0.000000 39 H 8.335136 4.695105 2.459669 0.000000 40 H 6.548341 6.336528 4.959112 4.301789 0.000000 41 H 4.130457 4.790766 4.296399 4.958219 2.482527 42 H 2.486132 7.483311 8.843563 10.696146 8.924383 43 H 3.240819 6.969119 8.548390 10.602694 9.506899 41 42 43 41 H 0.000000 42 H 6.570646 0.000000 43 H 7.122783 1.780256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276365 0.0637695 0.0618824 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2614046854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000848 -0.000574 0.000373 Rot= 1.000000 0.000011 -0.000004 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1927 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2488 1730. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002061 -0.000001854 -0.000001735 2 9 0.000002988 0.000004078 0.000001284 3 9 0.000002921 0.000003003 -0.000001030 4 8 0.000001593 0.000005695 0.000001708 5 1 0.000001438 0.000002202 -0.000000708 6 7 0.000001746 0.000005739 -0.000000015 7 7 -0.000000288 0.000000757 -0.000001088 8 7 0.000001018 0.000002397 0.000003567 9 7 0.000000222 0.000000500 0.000000686 10 7 -0.000000171 -0.000002554 0.000002422 11 6 0.000003137 0.000006516 0.000001384 12 6 -0.000001789 -0.000002310 -0.000010289 13 6 0.000001159 0.000002429 -0.000002335 14 6 -0.000006300 -0.000016860 0.000002315 15 6 0.000007498 0.000012693 0.000000684 16 6 -0.000000180 -0.000000039 -0.000000392 17 6 -0.000003614 -0.000004291 -0.000000055 18 6 0.000001054 0.000005066 -0.000000316 19 6 0.000001436 0.000005025 0.000002846 20 6 -0.000007525 -0.000006812 0.000003513 21 6 0.000000005 0.000002664 -0.000006781 22 6 -0.000000489 -0.000000836 0.000002847 23 6 0.000000614 -0.000002177 -0.000002514 24 6 0.000000359 -0.000000375 0.000000171 25 6 -0.000000569 -0.000002847 -0.000001095 26 6 -0.000000670 -0.000002898 0.000000020 27 6 -0.000000747 -0.000004136 -0.000000233 28 6 -0.000000182 -0.000000421 0.000002785 29 6 0.000000851 -0.000002641 -0.000001842 30 6 0.000000322 0.000001196 0.000002299 31 6 -0.000000358 -0.000006499 -0.000002577 32 1 0.000000016 0.000002873 0.000000371 33 1 -0.000000001 0.000000948 0.000001533 34 1 -0.000000095 0.000001845 -0.000000781 35 1 -0.000001142 -0.000000438 0.000000273 36 1 -0.000000693 -0.000001081 0.000002854 37 1 0.000000348 -0.000000208 -0.000001281 38 1 0.000000019 -0.000001201 -0.000000877 39 1 -0.000000134 -0.000002555 -0.000000466 40 1 -0.000000233 -0.000002645 0.000001529 41 1 -0.000000167 -0.000002214 0.000000656 42 1 -0.000000785 0.000000918 0.000000809 43 1 -0.000000551 0.000001348 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016860 RMS 0.000003237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007043 RMS 0.000001492 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= -6.19D-09 DEPred=-5.20D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.12D-03 DXMaxT set to 3.19D-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 1 1 0 1 0 Eigenvalues --- 0.00011 0.00140 0.00261 0.00803 0.00993 Eigenvalues --- 0.01349 0.01453 0.01557 0.01714 0.01789 Eigenvalues --- 0.01802 0.01869 0.01877 0.02004 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02185 0.02205 0.02208 0.02215 0.02373 Eigenvalues --- 0.02411 0.02484 0.02523 0.02548 0.02587 Eigenvalues --- 0.02854 0.03244 0.04279 0.04691 0.05595 Eigenvalues --- 0.05788 0.05888 0.06553 0.06707 0.06917 Eigenvalues --- 0.08130 0.08527 0.09206 0.10503 0.12420 Eigenvalues --- 0.12942 0.15661 0.15799 0.15874 0.15976 Eigenvalues --- 0.15996 0.16001 0.16005 0.16028 0.16087 Eigenvalues --- 0.16601 0.17229 0.17858 0.20450 0.20899 Eigenvalues --- 0.22013 0.22530 0.22883 0.22944 0.23797 Eigenvalues --- 0.24038 0.24218 0.24357 0.24632 0.24819 Eigenvalues --- 0.25000 0.25308 0.26073 0.26837 0.28168 Eigenvalues --- 0.29794 0.30237 0.30971 0.31261 0.32641 Eigenvalues --- 0.33353 0.34118 0.34295 0.34468 0.34981 Eigenvalues --- 0.35029 0.35114 0.35245 0.35294 0.35389 Eigenvalues --- 0.35433 0.35453 0.35579 0.35662 0.35897 Eigenvalues --- 0.36005 0.36103 0.37242 0.40055 0.41924 Eigenvalues --- 0.42501 0.43608 0.45758 0.45960 0.46509 Eigenvalues --- 0.46795 0.47711 0.48237 0.48944 0.50169 Eigenvalues --- 0.50607 0.51225 0.51989 0.52738 0.53881 Eigenvalues --- 0.55047 0.56167 0.57336 0.58564 0.61695 Eigenvalues --- 0.64459 0.67700 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.59984159D-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=T Rises=F RFO-DIIS coefs: 0.63280 0.36720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027156 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 3.29523 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 0.00000 -0.00000 2.53549 R4 2.54993 0.00000 -0.00000 0.00001 0.00000 2.54993 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60650 -0.00001 0.00001 -0.00003 -0.00002 2.60648 R7 2.56097 -0.00000 0.00000 -0.00001 -0.00000 2.56096 R8 2.49848 -0.00000 0.00000 -0.00001 -0.00000 2.49848 R9 2.55187 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00001 0.00001 2.53419 R12 2.74935 0.00000 -0.00000 0.00001 0.00001 2.74936 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45745 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18831 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86570 0.00000 -0.00000 0.00001 0.00001 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94848 0.00000 -0.00004 0.00007 0.00003 2.94851 R22 2.77794 -0.00000 0.00000 0.00000 0.00000 2.77794 R23 2.80026 0.00000 -0.00000 0.00001 0.00001 2.80027 R24 2.78190 -0.00000 0.00000 -0.00001 -0.00001 2.78189 R25 2.98020 0.00000 0.00003 -0.00006 -0.00002 2.98018 R26 2.54463 -0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74634 0.00000 -0.00000 0.00001 0.00001 2.74635 R29 2.54305 0.00000 0.00000 -0.00001 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 0.00000 2.51790 R32 2.79261 0.00000 -0.00001 0.00002 0.00001 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 -0.00000 0.00000 0.00000 2.58549 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00001 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64600 0.00000 -0.00000 0.00001 0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71742 -0.00000 0.00000 -0.00001 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00001 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00001 -0.00001 1.87029 A3 1.79475 -0.00000 0.00000 -0.00001 -0.00001 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 0.00000 1.79492 A5 1.91210 -0.00000 -0.00000 -0.00001 -0.00001 1.91209 A6 2.09741 0.00000 -0.00000 0.00001 0.00000 2.09741 A7 2.27365 0.00000 0.00000 0.00000 0.00001 2.27365 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99869 0.00000 -0.00000 0.00001 0.00000 1.99869 A10 2.15952 -0.00000 -0.00001 0.00001 0.00001 2.15952 A11 2.12498 -0.00000 0.00001 -0.00002 -0.00001 2.12497 A12 1.92429 0.00000 -0.00000 0.00001 0.00001 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14201 -0.00000 0.00000 -0.00001 -0.00001 2.14200 A15 1.92429 0.00001 -0.00000 0.00003 0.00003 1.92432 A16 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 -0.00000 0.00000 0.00000 1.90405 A18 1.96292 -0.00000 -0.00000 -0.00002 -0.00002 1.96290 A19 1.87339 -0.00000 0.00001 -0.00001 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00001 -0.00000 1.91057 A21 1.97939 0.00000 -0.00001 0.00003 0.00002 1.97942 A22 2.00620 0.00000 -0.00001 0.00003 0.00002 2.00621 A23 2.00182 0.00000 -0.00001 0.00002 0.00001 2.00184 A24 2.11759 -0.00000 0.00001 -0.00004 -0.00003 2.11756 A25 2.10822 -0.00000 0.00001 -0.00003 -0.00002 2.10819 A26 2.03243 -0.00000 0.00003 -0.00005 -0.00002 2.03241 A27 2.14724 0.00000 0.00001 0.00000 0.00001 2.14725 A28 1.94712 -0.00000 0.00000 -0.00001 -0.00001 1.94711 A29 2.07663 -0.00000 0.00000 0.00000 0.00000 2.07663 A30 2.10647 0.00000 -0.00004 0.00007 0.00003 2.10650 A31 2.10021 0.00000 -0.00000 0.00001 0.00000 2.10021 A32 2.08532 0.00000 -0.00000 0.00001 0.00000 2.08532 A33 2.09756 -0.00000 0.00001 -0.00001 -0.00001 2.09755 A34 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A35 2.07433 -0.00000 0.00000 -0.00002 -0.00001 2.07431 A36 2.08151 0.00000 -0.00000 0.00001 0.00001 2.08152 A37 2.01643 -0.00000 0.00001 -0.00002 -0.00001 2.01642 A38 2.06570 -0.00000 -0.00000 -0.00001 -0.00001 2.06569 A39 2.18130 0.00000 -0.00001 0.00003 0.00002 2.18132 A40 2.15507 -0.00000 -0.00002 0.00003 0.00001 2.15508 A41 2.06099 0.00000 -0.00000 0.00001 0.00001 2.06099 A42 2.12972 -0.00000 0.00000 -0.00001 -0.00001 2.12971 A43 2.08372 0.00000 0.00000 -0.00000 0.00000 2.08372 A44 2.18381 -0.00000 0.00001 -0.00001 0.00001 2.18381 A45 2.03228 0.00000 0.00000 -0.00000 -0.00000 2.03228 A46 2.12905 0.00000 0.00000 0.00002 0.00002 2.12908 A47 1.93534 -0.00000 -0.00001 0.00003 0.00002 1.93536 A48 1.94917 -0.00000 0.00000 -0.00004 -0.00003 1.94914 A49 1.99289 0.00000 -0.00000 0.00000 0.00000 1.99289 A50 2.19243 0.00000 0.00001 0.00000 0.00001 2.19243 A51 2.09780 -0.00000 -0.00001 -0.00000 -0.00001 2.09779 A52 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A53 2.10041 -0.00000 0.00001 -0.00000 0.00001 2.10041 A54 2.25064 -0.00000 -0.00001 0.00001 -0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 0.00000 0.00000 1.99657 A56 2.07846 -0.00000 0.00000 -0.00000 0.00000 2.07846 A57 2.20815 0.00000 -0.00000 -0.00000 -0.00001 2.20814 A58 2.11653 0.00000 -0.00000 -0.00000 -0.00000 2.11652 A59 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08745 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07556 -0.00000 0.00000 0.00000 0.00001 2.07556 A64 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 0.00000 -0.00000 0.00000 0.00000 2.10237 A66 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A67 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A68 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07823 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A76 3.14162 0.00000 0.00001 -0.00000 0.00000 3.14162 A77 3.14160 0.00000 -0.00001 0.00001 0.00000 3.14160 D1 0.00874 -0.00000 -0.00001 0.00000 -0.00000 0.00874 D2 3.13786 -0.00000 -0.00000 -0.00002 -0.00002 3.13785 D3 -0.00945 0.00000 -0.00000 -0.00000 -0.00001 -0.00946 D4 3.13006 0.00000 -0.00003 -0.00001 -0.00004 3.13002 D5 -0.89728 0.00000 0.00000 0.00006 0.00006 -0.89722 D6 1.64602 0.00000 -0.00001 0.00008 0.00007 1.64609 D7 2.86564 0.00000 0.00001 0.00005 0.00006 2.86569 D8 -0.00680 0.00000 0.00001 -0.00001 -0.00000 -0.00680 D9 3.13451 0.00000 0.00000 -0.00000 0.00000 3.13451 D10 0.00560 -0.00000 -0.00001 0.00001 0.00001 0.00561 D11 -3.13097 -0.00000 0.00001 -0.00003 -0.00002 -3.13098 D12 -0.00125 -0.00000 -0.00000 0.00001 0.00001 -0.00124 D13 3.13379 0.00000 0.00001 -0.00001 0.00000 3.13379 D14 0.00508 -0.00000 -0.00000 0.00000 -0.00000 0.00508 D15 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00293 0.00000 0.00001 -0.00002 -0.00001 -0.00294 D17 3.13390 0.00000 -0.00001 0.00003 0.00001 3.13391 D18 -3.13709 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-0.86522 -0.00000 0.00001 -0.00007 -0.00006 -0.86528 D37 2.91719 -0.00000 0.00003 -0.00012 -0.00009 2.91711 D38 1.61315 0.00000 -0.00000 -0.00004 -0.00004 1.61311 D39 -0.04034 -0.00000 0.00002 -0.00003 -0.00001 -0.04035 D40 -2.56041 -0.00000 -0.00006 0.00009 0.00003 -2.56038 D41 2.45137 0.00000 -0.00000 0.00002 0.00001 2.45138 D42 -0.06870 0.00000 -0.00008 0.00013 0.00006 -0.06865 D43 0.07403 0.00000 -0.00001 0.00004 0.00003 0.07406 D44 2.66887 -0.00000 0.00003 -0.00007 -0.00004 2.66884 D45 -2.39645 -0.00000 0.00001 -0.00000 0.00000 -2.39645 D46 0.19839 -0.00000 0.00004 -0.00011 -0.00006 0.19833 D47 -2.87200 -0.00000 -0.00009 0.00011 0.00002 -2.87197 D48 0.28457 -0.00000 -0.00009 0.00010 0.00001 0.28458 D49 -0.28302 0.00000 -0.00002 0.00001 -0.00001 -0.28303 D50 2.87355 0.00000 -0.00002 0.00000 -0.00002 2.87353 D51 2.29673 0.00000 -0.00010 0.00013 0.00003 2.29676 D52 -0.82989 0.00000 -0.00010 0.00011 0.00002 -0.82987 D53 0.06575 -0.00000 0.00008 -0.00008 0.00000 0.06576 D54 3.06845 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0.00004 0.00000 0.00005 0.01366 D91 0.00567 0.00000 0.00002 0.00000 0.00002 0.00570 D92 -3.12920 0.00000 0.00005 0.00001 0.00006 -3.12914 D93 3.13596 0.00000 -0.00001 0.00000 -0.00001 3.13594 D94 -0.00442 0.00000 -0.00001 0.00000 -0.00001 -0.00443 D95 -0.00444 -0.00000 -0.00002 -0.00000 -0.00002 -0.00446 D96 3.13838 -0.00000 -0.00002 -0.00000 -0.00002 3.13836 D97 -0.00290 -0.00000 -0.00001 -0.00000 -0.00001 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13207 -0.00000 -0.00004 -0.00001 -0.00004 3.13203 D100 -0.00629 -0.00000 -0.00002 -0.00000 -0.00003 -0.00632 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00001 -3.14091 D103 3.13721 -0.00000 -0.00002 -0.00000 -0.00002 3.13719 D104 -0.00255 -0.00000 -0.00001 0.00000 -0.00001 -0.00256 D105 0.00238 -0.00000 0.00001 -0.00000 0.00001 0.00239 D106 -3.14045 0.00000 0.00001 -0.00000 0.00001 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00001 -0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00001 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 0.00000 0.00001 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001432 0.000006 NO RMS Displacement 0.000272 0.000004 NO Predicted change in Energy=-1.492255D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636832 5.304887 7.292619 2 9 0 -1.112287 7.929084 3.839603 3 9 0 3.889999 9.619422 3.879553 4 8 0 3.111847 5.625440 4.902867 5 1 0 3.255877 5.387769 3.965248 6 7 0 5.261673 7.451511 0.951923 7 7 0 4.353169 6.048883 2.459933 8 7 0 4.952825 7.085612 3.083766 9 7 0 2.052635 7.543042 8.479018 10 7 0 -0.385760 9.409309 15.449998 11 6 0 4.561626 6.314343 1.182922 12 6 0 5.485958 7.911038 2.171176 13 6 0 4.938238 7.172697 4.535981 14 6 0 3.537405 6.927680 5.062582 15 6 0 2.418992 8.006995 4.925755 16 6 0 1.062371 7.513032 4.591949 17 6 0 0.117104 8.365674 4.152987 18 6 0 0.347613 9.796793 4.257223 19 6 0 1.635804 10.182281 4.203072 20 6 0 2.660588 9.346058 4.363920 21 6 0 3.072437 7.578925 6.295729 22 6 0 2.291741 6.919451 7.363192 23 6 0 1.000698 5.525868 8.868900 24 6 0 1.320329 6.766154 9.349999 25 6 0 0.952458 7.318224 10.667599 26 6 0 0.309235 6.531046 11.632202 27 6 0 -0.038293 7.064036 12.863123 28 6 0 0.260142 8.402502 13.146007 29 6 0 0.906344 9.198385 12.194057 30 6 0 1.248175 8.654729 10.964845 31 6 0 -0.097653 8.960184 14.422253 32 1 0 4.195693 5.665694 0.400305 33 1 0 6.012134 8.815898 2.438685 34 1 0 0.832063 6.462232 4.716976 35 1 0 -0.482161 10.433479 4.558962 36 1 0 3.700107 8.372094 6.689706 37 1 0 0.432988 4.739022 9.343495 38 1 0 0.081035 5.490698 11.427848 39 1 0 -0.535501 6.451450 13.606576 40 1 0 1.135394 10.233752 12.420110 41 1 0 1.748179 9.261604 10.219570 42 1 0 5.324537 8.147974 4.821119 43 1 0 5.582410 6.391048 4.947644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134918 0.000000 3 F 5.944830 5.280312 0.000000 4 O 2.826542 4.927536 4.195781 0.000000 5 H 3.701294 5.055188 4.279760 0.977938 0.000000 6 N 7.612614 7.013853 3.892601 4.854507 4.166818 7 N 5.593467 5.942209 3.870219 2.772744 1.976637 8 N 5.646348 6.169953 2.860606 2.971604 2.557209 9 N 2.567056 5.629380 5.370506 4.193803 5.144620 10 N 9.353074 11.726900 12.336996 11.738522 12.701724 11 C 6.848491 6.469825 4.318153 4.051474 3.210118 12 C 6.916428 6.805939 2.895550 4.280478 3.815605 13 C 4.689035 6.137256 2.741562 2.421634 2.518341 14 C 3.349433 4.911020 2.961310 1.379288 1.911734 15 C 3.676304 3.695365 2.420397 2.480398 2.912610 16 C 3.535468 2.338431 3.597202 2.803574 3.117847 17 C 4.640613 1.341724 3.985145 4.127916 4.330712 18 C 5.572517 2.407084 3.566875 5.045596 5.289872 19 C 5.773585 3.572256 2.345820 4.840787 5.066414 20 C 5.094744 4.064149 1.349366 3.786435 4.022606 21 C 2.868101 4.864882 3.266487 2.399525 3.204053 22 C 1.743761 5.002244 4.688285 2.898316 3.849888 23 C 1.714106 5.961038 7.070985 4.494028 5.399140 24 C 2.543283 6.134695 6.683571 4.928260 5.885732 25 C 3.989033 7.159459 7.746111 6.384404 7.345333 26 C 4.700847 8.043621 9.080942 7.345659 8.292887 27 C 6.077101 9.128290 10.132423 8.680934 9.635020 28 C 6.764070 9.418961 10.026162 9.153887 10.116787 29 C 6.302145 8.688089 8.843668 8.413776 9.367732 30 C 4.985754 7.541049 7.623073 7.028332 7.981119 31 C 8.197641 10.681064 11.290903 10.584900 11.548042 32 H 7.360839 6.717615 5.275470 4.631350 3.697203 33 H 7.418298 7.314806 2.687975 4.966173 4.656116 34 H 2.936161 2.588810 4.474382 2.435609 2.755801 35 H 6.185910 2.680771 4.498897 6.012687 6.307505 36 H 3.745446 5.610568 3.080397 3.329106 4.065244 37 H 2.444490 6.546540 8.100857 5.261292 6.108610 38 H 4.422120 8.059230 9.409109 7.195787 8.110525 39 H 6.774931 9.894940 11.146124 9.473119 10.414469 40 H 7.129959 9.164533 8.994797 9.036141 9.973199 41 H 4.922910 7.117713 6.701585 6.583965 7.509746 42 H 5.271682 6.514905 2.260443 3.356465 3.553956 43 H 4.716593 6.957893 3.798352 2.586859 2.717430 6 7 8 9 10 6 N 0.000000 7 N 2.250964 0.000000 8 N 2.184953 1.350393 0.000000 9 N 8.183120 6.614707 6.142401 0.000000 10 N 15.681858 14.229958 13.668349 7.617302 0.000000 11 C 1.355203 1.320863 2.088324 7.812666 15.414438 12 C 1.322138 2.198684 1.341036 7.191105 14.596198 13 C 3.609407 2.432127 1.454897 4.900143 12.347597 14 C 4.488320 2.865578 2.438047 3.775612 11.377527 15 C 4.917391 3.695338 3.265300 3.602103 10.981476 16 C 5.557671 4.185519 4.194394 4.011338 11.117113 17 C 6.127731 5.116463 5.115271 4.810151 11.356255 18 C 6.369721 5.772483 5.471333 5.080359 11.223467 19 C 5.583368 5.244767 4.673846 5.042127 11.453278 20 C 4.690061 4.166696 3.464500 4.533707 11.497190 21 C 5.776266 4.323729 3.754454 2.409987 9.955405 22 C 7.085757 5.389743 5.042070 1.300425 8.874955 23 C 9.194701 7.251722 7.177736 2.308153 7.766223 24 C 9.302236 7.562117 7.250018 1.377837 6.863454 25 C 10.629274 8.974511 8.577388 2.459842 5.388395 26 C 11.808567 10.035756 9.744036 3.742479 4.831458 27 C 13.042870 11.337629 10.979415 4.880759 3.508983 28 C 13.214211 11.682661 11.180526 5.072720 2.596002 29 C 12.182202 10.795978 10.189958 4.225596 3.509298 30 C 10.854239 9.421516 8.848615 2.839426 4.832777 31 C 14.575605 13.091317 12.553193 6.477197 1.158006 32 H 2.151683 2.100880 3.128958 8.566372 16.170888 33 H 2.152953 3.226296 2.128885 7.333718 14.511356 34 H 5.897096 4.202771 4.476233 4.100110 11.196702 35 H 7.409082 6.856458 6.551603 5.490597 10.939511 36 H 6.017318 4.869782 4.028293 2.569655 9.721772 37 H 10.054465 8.029133 8.069673 3.351582 7.731191 38 H 11.850266 9.949181 9.792947 4.098161 5.634811 39 H 13.955199 12.178210 11.885008 5.846527 3.488489 40 H 12.501454 11.272636 10.566499 4.859368 3.489103 41 H 10.075234 8.793151 8.119384 2.464887 5.650920 42 H 3.931881 3.305289 2.070067 4.944847 12.131428 43 H 4.146473 2.795857 2.086346 5.124159 12.451040 11 12 13 14 15 11 C 0.000000 12 C 2.092957 0.000000 13 C 3.481611 2.537212 0.000000 14 C 4.059184 3.622717 1.516468 0.000000 15 C 4.633007 4.123493 2.682271 1.560285 0.000000 16 C 5.030219 5.058327 3.891182 2.586489 1.481839 17 C 5.725646 5.740981 4.981286 3.820163 2.454487 18 C 6.271897 5.857496 5.295038 4.365225 2.817965 19 C 5.713378 4.910278 4.480457 3.866170 2.422297 20 C 4.787900 3.853585 3.152901 2.665612 1.472113 21 C 5.473358 4.790336 2.596718 1.470022 1.577042 22 C 6.611677 6.176026 3.880877 2.616210 2.672087 23 C 8.507418 8.406313 6.081978 4.784142 4.869902 24 C 8.798369 8.378468 6.035670 4.829437 4.724477 25 C 10.197695 9.648485 7.314668 6.184715 5.966063 26 C 11.283494 10.872619 8.496807 7.330642 7.183727 27 C 12.575706 12.064513 9.701492 8.582112 8.362370 28 C 12.883267 12.165426 9.875704 8.846316 8.508207 29 C 11.955078 11.094516 8.888516 7.933254 7.519025 30 C 10.589730 9.789816 7.559317 6.562011 6.185546 31 C 14.282480 13.504307 11.238046 10.244421 9.870438 32 H 1.080344 3.137251 4.463882 4.874708 5.396115 33 H 3.152569 1.080367 2.872631 4.071177 4.444155 34 H 5.140141 5.498988 4.171113 2.766759 2.224460 35 H 7.335170 6.905265 6.325658 5.357348 3.799876 36 H 5.941483 4.880466 2.758632 2.181819 2.210447 37 H 9.280207 9.329327 7.023691 5.723097 5.842969 38 H 11.212163 10.988959 8.597638 7.384309 7.353571 39 H 13.429322 13.006027 10.618743 9.477088 9.300828 40 H 12.384475 11.373788 9.273142 8.416234 7.922842 41 H 9.912761 8.976171 6.844208 5.936586 5.481652 42 H 4.144962 2.665406 1.087058 2.177444 2.910844 43 H 3.901412 3.166772 1.093344 2.117365 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453307 0.000000 19 C 2.757706 2.368336 1.345723 0.000000 20 C 2.442597 2.734037 2.358899 1.332413 0.000000 21 C 2.635825 3.734208 4.061910 3.636013 2.650332 22 C 3.089253 4.138361 4.658947 4.589410 3.875578 23 C 4.716454 5.575399 6.319406 6.622348 6.135465 24 C 4.823216 5.569125 6.005608 6.185492 5.771757 25 C 6.079767 6.650951 6.899426 7.103513 6.838581 26 C 7.148194 7.703340 8.065786 8.383513 8.141319 27 C 8.356159 8.808228 9.037611 9.355348 9.204783 28 C 8.637513 8.994233 8.997899 9.221504 9.153004 29 C 7.788249 8.122507 7.978949 8.084307 8.025599 30 C 6.477022 6.911172 6.863492 6.943000 6.785651 31 C 10.003739 10.288702 10.209115 10.436957 10.436803 32 H 5.549796 6.165014 6.837362 6.435342 5.622443 33 H 5.552851 6.155722 6.029597 4.912467 3.901341 34 H 1.082984 2.110058 3.400789 3.840425 3.432871 35 H 3.303889 2.190834 1.088550 2.162299 3.331277 36 H 3.477963 4.390091 4.380178 3.704251 2.727359 37 H 5.537910 6.339855 7.173458 7.582861 7.140248 38 H 7.195997 7.822429 8.368476 8.753608 8.450856 39 H 9.216489 9.667497 9.969033 10.346959 10.199041 40 H 8.287808 8.536507 8.212446 8.232422 8.247207 41 H 5.932786 6.345591 6.147975 6.087571 5.926909 42 H 4.315290 5.254631 5.273173 4.257598 2.956528 43 H 4.670773 5.865169 6.283223 5.523001 4.196411 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889519 2.424050 0.000000 24 C 3.613731 2.216877 1.368184 0.000000 25 C 4.865751 3.587730 2.539721 1.475188 0.000000 26 C 6.100105 4.722884 3.020652 2.507197 1.401372 27 C 7.285082 5.974881 4.404461 3.778442 2.422091 28 C 7.450744 6.306170 5.207407 4.267471 2.792394 29 C 6.488828 5.518163 4.955093 3.765076 2.422231 30 C 5.126981 4.131843 3.774122 2.485890 1.400732 31 C 8.831633 7.726845 6.621225 5.705454 4.230389 32 H 6.299061 7.326577 9.052328 9.464447 10.893427 33 H 5.004868 6.456672 8.791271 8.601206 9.775397 34 H 2.959516 3.056496 4.259541 4.668584 6.013080 35 H 4.878525 5.282674 6.697693 6.297006 7.005598 36 H 1.085497 2.132428 4.487393 3.914019 4.948116 37 H 4.931594 3.482934 1.080121 2.212844 2.945401 38 H 6.296652 4.842518 2.719417 2.734976 2.162685 39 H 8.230243 6.869655 5.065785 4.654201 3.406303 40 H 6.950417 6.155822 5.898593 4.635086 3.406620 41 H 4.470078 3.733635 4.042122 2.677028 2.147237 42 H 2.751408 4.143581 6.477311 6.201118 7.347442 43 H 3.086803 4.116138 6.092362 6.138956 7.417143 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399004 0.000000 30 C 2.415989 2.790835 2.407757 1.386857 0.000000 31 C 3.721647 2.455562 1.437995 2.455526 3.722664 32 H 11.916749 13.236458 13.617327 12.743324 11.368012 33 H 11.057321 12.179720 12.161539 11.017381 9.768147 34 H 6.935304 8.214585 8.668351 7.962336 6.634460 35 H 8.117021 8.972695 8.855124 7.857995 6.869743 36 H 6.270226 7.334693 7.315607 6.227821 4.936463 37 H 2.909441 4.244476 5.282997 5.313726 4.315793 38 H 1.084509 2.132990 3.385668 3.874939 3.404068 39 H 2.148969 1.084066 2.156798 3.408779 3.874878 40 H 3.874709 3.408944 2.155566 1.084227 2.150309 41 H 3.394412 3.874165 3.393574 2.147390 1.083391 42 H 8.611537 9.726700 9.747648 8.659331 7.390460 43 H 8.515239 9.731394 9.979261 9.069578 7.753487 31 32 33 34 35 31 C 0.000000 32 H 15.030020 0.000000 33 H 13.451997 4.168721 0.000000 34 H 10.064618 5.530111 6.128906 0.000000 35 H 9.980129 7.868197 7.020543 4.186044 0.000000 36 H 8.634878 6.864894 4.859384 3.970505 5.126476 37 H 6.625222 9.746656 9.768530 4.953119 7.493737 38 H 4.586471 11.771480 11.271200 6.822296 8.481148 39 H 2.674095 14.050167 13.159936 8.994184 9.885278 40 H 2.674127 13.217727 11.199185 8.582229 8.028327 41 H 4.600054 10.739592 8.883813 6.241337 6.195982 42 H 11.056293 5.194189 2.568054 4.799468 6.245799 43 H 11.341596 4.809097 3.515599 4.756477 7.298723 36 37 38 39 40 36 H 0.000000 37 H 5.560204 0.000000 38 H 6.621942 2.243528 0.000000 39 H 8.335007 4.695130 2.459678 0.000000 40 H 6.548363 6.336481 4.959114 4.301790 0.000000 41 H 4.130519 4.790718 4.296398 4.958222 2.482530 42 H 2.486085 7.483321 8.843320 10.695910 8.924352 43 H 3.240739 6.969164 8.548030 10.602339 9.506844 41 42 43 41 H 0.000000 42 H 6.570676 0.000000 43 H 7.122824 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276243 0.0637683 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482325439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000533 0.000327 -0.000223 Rot= 1.000000 -0.000007 0.000001 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1765 1269. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000555 -0.000001086 -0.000002011 2 9 0.000002180 0.000002778 0.000000781 3 9 0.000001680 0.000002537 -0.000000083 4 8 0.000000723 0.000002120 -0.000000978 5 1 0.000000311 0.000000878 -0.000000353 6 7 0.000001115 0.000005634 0.000000934 7 7 -0.000000647 -0.000000315 -0.000000395 8 7 -0.000001789 0.000003559 0.000001483 9 7 0.000000564 -0.000000708 -0.000000346 10 7 -0.000000033 -0.000003218 0.000001039 11 6 0.000000494 0.000002614 0.000002663 12 6 0.000001610 0.000000113 -0.000004482 13 6 0.000001234 0.000001345 -0.000001013 14 6 -0.000003728 -0.000004636 0.000000671 15 6 0.000003698 0.000004760 -0.000001620 16 6 -0.000000161 0.000001509 0.000000380 17 6 -0.000003039 -0.000001344 -0.000000294 18 6 0.000001469 0.000001186 0.000000976 19 6 0.000001320 0.000005356 0.000000627 20 6 -0.000004618 -0.000003005 0.000002977 21 6 0.000000141 0.000000578 -0.000002255 22 6 0.000000524 0.000000381 0.000001766 23 6 0.000000888 -0.000001259 -0.000002917 24 6 -0.000000455 -0.000000553 0.000000155 25 6 -0.000000208 -0.000002001 -0.000000496 26 6 0.000000039 -0.000002064 -0.000001088 27 6 -0.000000337 -0.000002635 0.000000189 28 6 0.000000028 -0.000002080 0.000000647 29 6 0.000000190 -0.000002564 -0.000000153 30 6 -0.000000118 -0.000001459 0.000000944 31 6 -0.000000682 -0.000004735 0.000000444 32 1 -0.000000064 0.000003063 -0.000000534 33 1 -0.000000235 0.000002010 0.000001155 34 1 0.000000085 0.000001107 -0.000000669 35 1 -0.000000401 0.000000620 0.000001098 36 1 -0.000000460 -0.000000005 0.000001533 37 1 -0.000000103 -0.000000506 -0.000000871 38 1 -0.000000193 -0.000001907 -0.000001048 39 1 -0.000000245 -0.000002786 -0.000000571 40 1 -0.000000127 -0.000002621 0.000001421 41 1 -0.000000014 -0.000001839 0.000000571 42 1 -0.000000125 0.000000623 0.000000534 43 1 0.000000044 0.000000555 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003164 RMS 0.000000764 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 24 25 26 27 28 29 DE= -1.80D-09 DEPred=-1.49D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.69D-04 DXMaxT set to 3.19D-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 1 1 0 1 0 Eigenvalues --- 0.00011 0.00148 0.00246 0.00805 0.00920 Eigenvalues --- 0.01316 0.01457 0.01568 0.01717 0.01762 Eigenvalues --- 0.01790 0.01854 0.01877 0.02017 0.02074 Eigenvalues --- 0.02096 0.02141 0.02144 0.02151 0.02179 Eigenvalues --- 0.02182 0.02204 0.02207 0.02215 0.02364 Eigenvalues --- 0.02417 0.02492 0.02526 0.02547 0.02596 Eigenvalues --- 0.02862 0.03274 0.04334 0.04777 0.05623 Eigenvalues --- 0.05792 0.05953 0.06538 0.06709 0.06953 Eigenvalues --- 0.07887 0.08529 0.09205 0.10283 0.12344 Eigenvalues --- 0.12921 0.15274 0.15817 0.15938 0.15975 Eigenvalues --- 0.15995 0.16001 0.16004 0.16013 0.16087 Eigenvalues --- 0.16584 0.17266 0.17951 0.19528 0.20927 Eigenvalues --- 0.22009 0.22587 0.22834 0.22988 0.23798 Eigenvalues --- 0.23941 0.24202 0.24444 0.24663 0.24997 Eigenvalues --- 0.25209 0.25412 0.26079 0.27303 0.28073 Eigenvalues --- 0.29694 0.30169 0.31027 0.31397 0.32658 Eigenvalues --- 0.33248 0.33621 0.34356 0.34596 0.34984 Eigenvalues --- 0.35033 0.35167 0.35252 0.35295 0.35389 Eigenvalues --- 0.35433 0.35455 0.35570 0.35655 0.35923 Eigenvalues --- 0.36028 0.36095 0.37583 0.40129 0.41944 Eigenvalues --- 0.42501 0.43657 0.45726 0.45768 0.46610 Eigenvalues --- 0.46672 0.47875 0.48483 0.49094 0.50582 Eigenvalues --- 0.50614 0.50924 0.51940 0.52332 0.54067 Eigenvalues --- 0.55057 0.56623 0.57733 0.58584 0.62155 Eigenvalues --- 0.64832 0.67044 1.29784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.98606674D-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: -0.52040 1.52040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045824 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53549 -0.00000 0.00000 -0.00001 -0.00000 2.53549 R4 2.54993 0.00000 -0.00001 0.00001 0.00001 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60648 -0.00000 0.00003 -0.00005 -0.00001 2.60646 R7 2.56096 0.00000 0.00001 -0.00001 0.00000 2.56096 R8 2.49848 -0.00000 0.00001 -0.00001 -0.00001 2.49847 R9 2.55187 -0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00001 0.00001 0.00000 2.53420 R12 2.74936 -0.00000 -0.00001 0.00000 -0.00000 2.74935 R13 2.45745 -0.00000 -0.00001 0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 -0.00001 0.00002 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94851 0.00000 -0.00005 0.00008 0.00003 2.94855 R22 2.77794 -0.00000 -0.00001 -0.00000 -0.00001 2.77793 R23 2.80027 0.00000 -0.00001 0.00001 -0.00000 2.80027 R24 2.78189 -0.00000 0.00002 -0.00003 -0.00001 2.78188 R25 2.98018 0.00000 0.00004 -0.00004 -0.00000 2.98017 R26 2.54462 -0.00000 0.00000 -0.00000 0.00000 2.54463 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00001 0.00001 -0.00000 2.74635 R29 2.54305 0.00000 0.00001 0.00000 0.00001 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00001 0.00001 2.51790 R32 2.79262 -0.00000 -0.00002 0.00002 0.00000 2.79263 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58549 0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 0.00000 0.00000 2.78771 R37 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 -0.00001 0.00001 0.00000 2.64700 R39 2.61850 0.00000 -0.00000 -0.00000 -0.00000 2.61849 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00001 0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 0.00001 -0.00001 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00001 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87029 0.00000 0.00001 -0.00000 0.00000 1.87030 A3 1.79475 -0.00000 0.00001 -0.00001 -0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00001 1.79491 A5 1.91209 0.00000 0.00001 -0.00001 0.00000 1.91210 A6 2.09741 -0.00000 -0.00000 -0.00001 -0.00001 2.09740 A7 2.27365 0.00000 -0.00001 0.00002 0.00001 2.27366 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99869 0.00000 -0.00001 0.00001 0.00001 1.99870 A10 2.15952 -0.00000 -0.00001 0.00001 0.00000 2.15952 A11 2.12497 -0.00000 0.00001 -0.00002 -0.00001 2.12496 A12 1.92430 0.00000 -0.00001 0.00001 0.00000 1.92430 A13 2.21688 0.00000 -0.00000 0.00001 0.00000 2.21688 A14 2.14200 -0.00000 0.00002 -0.00002 -0.00000 2.14199 A15 1.92432 -0.00000 -0.00004 0.00003 -0.00001 1.92431 A16 1.88805 0.00000 0.00000 0.00000 0.00001 1.88805 A17 1.90405 0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 0.00000 0.00002 -0.00003 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00001 -0.00001 0.00000 1.91057 A21 1.97942 0.00000 -0.00003 0.00004 0.00001 1.97942 A22 2.00621 0.00000 -0.00002 0.00004 0.00001 2.00623 A23 2.00184 0.00000 -0.00002 0.00003 0.00000 2.00184 A24 2.11756 -0.00000 0.00004 -0.00006 -0.00002 2.11754 A25 2.10819 -0.00000 0.00004 -0.00004 -0.00001 2.10819 A26 2.03241 -0.00000 0.00003 -0.00005 -0.00002 2.03240 A27 2.14725 0.00000 -0.00002 0.00003 0.00001 2.14726 A28 1.94711 -0.00000 0.00002 -0.00002 0.00000 1.94711 A29 2.07663 -0.00000 -0.00000 -0.00001 -0.00001 2.07662 A30 2.10650 0.00000 -0.00004 0.00006 0.00002 2.10652 A31 2.10021 0.00000 -0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 -0.00000 -0.00001 0.00001 0.00000 2.08533 A33 2.09755 -0.00000 0.00001 -0.00001 -0.00000 2.09755 A34 2.10984 0.00000 -0.00001 0.00001 0.00000 2.10984 A35 2.07431 -0.00000 0.00002 -0.00003 -0.00001 2.07431 A36 2.08152 -0.00000 -0.00001 0.00002 0.00001 2.08153 A37 2.01642 0.00000 0.00002 -0.00000 0.00002 2.01644 A38 2.06569 -0.00000 0.00001 -0.00003 -0.00002 2.06568 A39 2.18132 0.00000 -0.00003 0.00004 0.00000 2.18132 A40 2.15508 -0.00000 -0.00002 -0.00001 -0.00003 2.15505 A41 2.06099 0.00000 -0.00001 0.00001 -0.00000 2.06099 A42 2.12971 -0.00000 0.00001 -0.00003 -0.00002 2.12970 A43 2.08372 0.00000 -0.00000 0.00002 0.00002 2.08374 A44 2.18381 -0.00000 -0.00001 -0.00001 -0.00002 2.18380 A45 2.03228 0.00000 0.00000 0.00001 0.00001 2.03229 A46 2.12908 0.00000 -0.00004 0.00003 -0.00000 2.12908 A47 1.93536 -0.00000 -0.00003 0.00003 0.00001 1.93537 A48 1.94914 -0.00000 0.00005 -0.00005 -0.00000 1.94913 A49 1.99289 0.00000 -0.00000 0.00001 0.00000 1.99289 A50 2.19243 -0.00000 -0.00001 0.00000 -0.00001 2.19242 A51 2.09779 0.00000 0.00001 -0.00001 0.00001 2.09780 A52 1.93214 0.00000 0.00000 0.00000 0.00001 1.93214 A53 2.10041 0.00000 -0.00001 -0.00000 -0.00001 2.10040 A54 2.25063 -0.00000 0.00001 0.00000 0.00001 2.25064 A55 1.99657 -0.00000 -0.00001 -0.00000 -0.00001 1.99656 A56 2.07846 0.00000 -0.00000 0.00000 -0.00000 2.07845 A57 2.20814 -0.00000 0.00001 0.00000 0.00001 2.20815 A58 2.11652 0.00000 0.00000 0.00000 0.00001 2.11653 A59 2.08745 0.00000 0.00000 -0.00000 -0.00000 2.08745 A60 2.07921 -0.00000 -0.00001 -0.00000 -0.00001 2.07921 A61 2.10658 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10102 -0.00000 0.00001 -0.00000 0.00001 2.10103 A63 2.07556 -0.00000 -0.00001 -0.00000 -0.00001 2.07555 A64 2.08714 -0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10237 0.00000 -0.00000 0.00001 0.00000 2.10238 A66 2.09367 -0.00000 0.00000 -0.00001 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A68 2.09092 -0.00000 0.00000 -0.00001 -0.00000 2.09092 A69 2.09233 0.00000 -0.00000 0.00001 0.00000 2.09234 A70 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A71 2.09320 -0.00000 0.00000 -0.00001 -0.00000 2.09320 A72 2.10257 0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A74 2.07822 -0.00000 0.00000 -0.00001 -0.00000 2.07822 A75 2.09888 0.00000 -0.00001 0.00001 0.00000 2.09889 A76 3.14162 0.00000 -0.00001 0.00001 0.00000 3.14163 A77 3.14160 0.00000 -0.00001 0.00001 0.00000 3.14161 D1 0.00874 -0.00000 0.00001 -0.00001 -0.00000 0.00874 D2 3.13785 0.00000 0.00003 -0.00002 0.00001 3.13786 D3 -0.00946 0.00000 0.00001 0.00001 0.00002 -0.00944 D4 3.13002 0.00000 0.00006 0.00003 0.00008 3.13010 D5 -0.89722 0.00000 -0.00010 0.00015 0.00005 -0.89716 D6 1.64609 0.00000 -0.00010 0.00015 0.00005 1.64613 D7 2.86569 0.00000 -0.00009 0.00013 0.00005 2.86574 D8 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D9 3.13451 -0.00000 -0.00000 -0.00000 -0.00000 3.13451 D10 0.00561 -0.00000 -0.00001 0.00001 -0.00000 0.00561 D11 -3.13098 0.00000 0.00003 -0.00003 -0.00000 -3.13099 D12 -0.00124 -0.00000 -0.00001 0.00001 -0.00000 -0.00125 D13 3.13379 0.00000 -0.00001 -0.00000 -0.00001 3.13378 D14 0.00508 0.00000 0.00001 -0.00000 0.00000 0.00508 D15 -3.13624 0.00000 0.00001 -0.00000 0.00001 -3.13624 D16 -0.00294 0.00000 0.00001 -0.00001 0.00000 -0.00293 D17 3.13391 -0.00000 -0.00002 0.00003 0.00000 3.13392 D18 -3.13710 0.00000 0.00001 0.00000 0.00001 -3.13708 D19 -0.00025 -0.00000 -0.00003 0.00004 0.00001 -0.00024 D20 -0.82921 -0.00000 0.00000 -0.00003 -0.00002 -0.82923 D21 -2.98224 0.00000 -0.00000 -0.00002 -0.00002 -2.98226 D22 1.22395 -0.00000 -0.00001 -0.00001 -0.00003 1.22392 D23 2.30428 0.00000 0.00001 -0.00004 -0.00003 2.30425 D24 0.15126 0.00000 0.00000 -0.00003 -0.00003 0.15122 D25 -1.92574 0.00000 -0.00001 -0.00003 -0.00004 -1.92578 D26 -0.00540 -0.00000 -0.00002 0.00000 -0.00002 -0.00542 D27 -3.13525 -0.00000 -0.00004 0.00001 -0.00003 -3.13527 D28 -0.00221 0.00000 0.00003 0.00000 0.00003 -0.00217 D29 -3.13768 0.00000 0.00001 -0.00000 0.00000 -3.13768 D30 1.20672 0.00000 0.00007 -0.00008 -0.00001 1.20671 D31 -1.29408 -0.00000 0.00011 -0.00012 -0.00002 -1.29409 D32 -2.59807 -0.00000 0.00004 -0.00003 0.00001 -2.59807 D33 -2.96766 0.00000 0.00007 -0.00007 -0.00000 -2.96766 D34 0.81473 -0.00000 0.00010 -0.00011 -0.00001 0.81472 D35 -0.48927 0.00000 0.00003 -0.00002 0.00001 -0.48926 D36 -0.86528 0.00000 0.00009 -0.00010 -0.00000 -0.86529 D37 2.91711 -0.00000 0.00013 -0.00014 -0.00001 2.91710 D38 1.61311 0.00000 0.00006 -0.00005 0.00001 1.61312 D39 -0.04035 -0.00000 0.00002 -0.00001 0.00001 -0.04035 D40 -2.56038 -0.00000 -0.00005 0.00006 0.00001 -2.56037 D41 2.45138 0.00000 -0.00002 0.00003 0.00001 2.45140 D42 -0.06865 -0.00000 -0.00009 0.00011 0.00002 -0.06863 D43 0.07406 0.00000 -0.00005 0.00005 0.00000 0.07406 D44 2.66884 -0.00000 0.00006 -0.00008 -0.00002 2.66882 D45 -2.39645 0.00000 -0.00001 -0.00001 -0.00001 -2.39646 D46 0.19833 -0.00000 0.00009 -0.00013 -0.00003 0.19829 D47 -2.87197 -0.00000 -0.00003 0.00006 0.00003 -2.87195 D48 0.28458 -0.00000 -0.00002 0.00005 0.00003 0.28461 D49 -0.28303 0.00000 0.00001 0.00001 0.00003 -0.28300 D50 2.87353 0.00000 0.00003 0.00000 0.00003 2.87356 D51 2.29676 0.00000 -0.00004 0.00009 0.00005 2.29681 D52 -0.82987 0.00000 -0.00003 0.00008 0.00005 -0.82982 D53 0.06576 -0.00000 -0.00001 -0.00003 -0.00003 0.06572 D54 3.06844 0.00000 0.00002 -0.00004 -0.00002 3.06842 D55 -2.48075 -0.00000 -0.00007 0.00005 -0.00002 -2.48077 D56 0.52194 0.00000 -0.00005 0.00004 -0.00001 0.52193 D57 1.23357 0.00000 -0.00003 0.00000 -0.00003 1.23354 D58 -2.04693 0.00000 -0.00001 -0.00001 -0.00002 -2.04695 D59 -0.20536 0.00000 0.00005 -0.00006 -0.00000 -0.20537 D60 -2.55786 0.00000 0.00005 -0.00005 -0.00000 -2.55786 D61 2.32221 0.00000 0.00002 -0.00000 0.00001 2.32223 D62 -0.03028 -0.00000 0.00001 0.00000 0.00002 -0.03026 D63 3.13424 0.00000 0.00000 -0.00000 0.00000 3.13424 D64 -0.20960 0.00000 -0.00001 0.00001 -0.00000 -0.20960 D65 -0.02242 0.00000 -0.00001 0.00001 -0.00000 -0.02242 D66 2.91692 0.00000 -0.00003 0.00002 -0.00001 2.91692 D67 -2.83270 -0.00000 0.00004 -0.00006 -0.00003 -2.83273 D68 0.51042 -0.00000 0.00004 -0.00009 -0.00005 0.51037 D69 0.50701 -0.00000 0.00005 -0.00008 -0.00003 0.50698 D70 -2.43307 -0.00000 0.00006 -0.00011 -0.00005 -2.43312 D71 -0.27128 0.00000 -0.00009 0.00013 0.00004 -0.27124 D72 2.65364 0.00000 -0.00009 0.00016 0.00006 2.65370 D73 2.74441 0.00000 0.00012 -0.00013 -0.00001 2.74440 D74 -0.25260 -0.00000 0.00010 -0.00012 -0.00002 -0.25262 D75 -0.11635 -0.00000 0.00026 -0.00021 0.00005 -0.11630 D76 3.01206 -0.00000 0.00028 -0.00022 0.00007 3.01213 D77 1.20295 -0.00000 0.00020 -0.00014 0.00007 1.20302 D78 -1.95182 -0.00000 0.00022 -0.00015 0.00008 -1.95174 D79 -2.73318 -0.00000 0.00017 -0.00011 0.00007 -2.73311 D80 0.39524 -0.00000 0.00020 -0.00012 0.00008 0.39532 D81 0.00874 -0.00000 -0.00003 -0.00001 -0.00003 0.00871 D82 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13051 -0.00000 -0.00007 -0.00003 -0.00010 -3.13061 D84 0.00444 -0.00000 -0.00005 -0.00002 -0.00007 0.00436 D85 -3.04497 -0.00000 -0.00063 -0.00018 -0.00081 -3.04578 D86 0.09784 -0.00000 -0.00061 -0.00018 -0.00080 0.09705 D87 0.10356 -0.00000 -0.00065 -0.00019 -0.00084 0.10271 D88 -3.03682 -0.00000 -0.00064 -0.00019 -0.00083 -3.03765 D89 -3.13468 0.00000 -0.00002 -0.00001 -0.00003 -3.13472 D90 0.01366 -0.00000 -0.00007 -0.00002 -0.00010 0.01357 D91 0.00570 0.00000 -0.00004 -0.00001 -0.00004 0.00565 D92 -3.12914 -0.00000 -0.00009 -0.00002 -0.00011 -3.12925 D93 3.13594 -0.00000 0.00002 0.00001 0.00003 3.13597 D94 -0.00443 -0.00000 0.00001 0.00001 0.00002 -0.00441 D95 -0.00446 -0.00000 0.00003 0.00001 0.00004 -0.00442 D96 3.13836 -0.00000 0.00003 0.00000 0.00003 3.13839 D97 -0.00291 -0.00000 0.00002 0.00000 0.00002 -0.00289 D98 -3.14125 -0.00000 -0.00001 -0.00000 -0.00001 -3.14126 D99 3.13203 0.00000 0.00007 0.00002 0.00008 3.13211 D100 -0.00632 -0.00000 0.00004 0.00001 0.00005 -0.00626 D101 -0.00117 -0.00000 0.00000 0.00000 0.00001 -0.00116 D102 -3.14091 -0.00000 -0.00001 0.00000 -0.00001 -3.14092 D103 3.13719 0.00000 0.00003 0.00001 0.00004 3.13723 D104 -0.00256 0.00000 0.00002 0.00001 0.00002 -0.00253 D105 0.00239 0.00000 -0.00001 -0.00000 -0.00001 0.00238 D106 -3.14044 0.00000 -0.00001 -0.00000 -0.00001 -3.14045 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00001 -0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00001 0.00000 -0.00001 0.00045 D110 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00001 -0.00000 -0.00001 -3.13990 D112 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002613 0.000006 NO RMS Displacement 0.000458 0.000004 NO Predicted change in Energy=-5.967322D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637198 5.304806 7.292726 2 9 0 -1.112337 7.928722 3.839734 3 9 0 3.889803 9.619489 3.879485 4 8 0 3.112022 5.625462 4.902939 5 1 0 3.256079 5.387754 3.965331 6 7 0 5.261485 7.451598 0.951854 7 7 0 4.353236 6.048911 2.459967 8 7 0 4.952799 7.085739 3.083726 9 7 0 2.052694 7.543073 8.479026 10 7 0 -0.385869 9.409372 15.449934 11 6 0 4.561592 6.314353 1.182937 12 6 0 5.485783 7.911197 2.171074 13 6 0 4.938264 7.172871 4.535936 14 6 0 3.537472 6.927735 5.062597 15 6 0 2.418963 8.006977 4.925778 16 6 0 1.062375 7.512884 4.592042 17 6 0 0.117028 8.365426 4.153055 18 6 0 0.347417 9.796569 4.257197 19 6 0 1.635574 10.182181 4.203022 20 6 0 2.660422 9.346033 4.363886 21 6 0 3.072494 7.578984 6.295732 22 6 0 2.291889 6.919459 7.363233 23 6 0 1.001025 5.525778 8.868990 24 6 0 1.320465 6.766137 9.350030 25 6 0 0.952507 7.318228 10.667600 26 6 0 0.308501 6.531297 11.631883 27 6 0 -0.039060 7.064300 12.862787 28 6 0 0.260105 8.402540 13.145975 29 6 0 0.907060 9.198182 12.194336 30 6 0 1.248926 8.654513 10.965141 31 6 0 -0.097733 8.960234 14.422203 32 1 0 4.195691 5.665629 0.400367 33 1 0 6.011863 8.816129 2.438524 34 1 0 0.832153 6.462074 4.717142 35 1 0 -0.482426 10.433196 4.558876 36 1 0 3.700112 8.372208 6.689681 37 1 0 0.433484 4.738843 9.343637 38 1 0 0.079652 5.491142 11.427276 39 1 0 -0.536883 6.451907 13.605988 40 1 0 1.136664 10.233377 12.420619 41 1 0 1.749507 9.261203 10.220104 42 1 0 5.324480 8.148193 4.821031 43 1 0 5.582526 6.391295 4.947597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134982 0.000000 3 F 5.944824 5.280311 0.000000 4 O 2.826484 4.927538 4.195790 0.000000 5 H 3.701244 5.055231 4.279785 0.977939 0.000000 6 N 7.612545 7.013780 3.892594 4.854486 4.166792 7 N 5.593399 5.942217 3.870249 2.772730 1.976614 8 N 5.646292 6.169931 2.860608 2.971600 2.557194 9 N 2.567057 5.629314 5.370498 4.193782 5.144606 10 N 9.353091 11.726757 12.336969 11.738498 12.701705 11 C 6.848415 6.469794 4.318170 4.051449 3.210089 12 C 6.916371 6.805874 2.895528 4.280468 3.815587 13 C 4.688987 6.137246 2.741557 2.421637 2.518329 14 C 3.349391 4.911018 2.961322 1.379281 1.911732 15 C 3.676320 3.695362 2.420391 2.480417 2.912654 16 C 3.535495 2.338431 3.597203 2.803583 3.117897 17 C 4.640673 1.341722 3.985141 4.127920 4.330752 18 C 5.572603 2.407075 3.566864 5.045608 5.289911 19 C 5.773653 3.572264 2.345815 4.840814 5.066465 20 C 5.094763 4.064138 1.349370 3.786446 4.022639 21 C 2.868093 4.864880 3.266482 2.399518 3.204053 22 C 1.743760 5.002241 4.688282 2.898292 3.849873 23 C 1.714104 5.961029 7.070974 4.493975 5.399091 24 C 2.543288 6.134615 6.683561 4.928229 5.885705 25 C 3.989041 7.159332 7.746097 6.384378 7.345310 26 C 4.700851 8.042958 9.080877 7.345677 8.292884 27 C 6.077109 9.127686 10.132358 8.680943 9.635013 28 C 6.764087 9.418823 10.026141 9.153865 10.116769 29 C 6.302164 8.688434 8.843699 8.413719 9.367699 30 C 4.985773 7.541469 7.623118 7.028270 7.981085 31 C 8.197657 10.680922 11.290880 10.584877 11.548023 32 H 7.360753 6.717589 5.275494 4.631317 3.697169 33 H 7.418245 7.314718 2.687916 4.966163 4.656098 34 H 2.936154 2.588811 4.474390 2.435620 2.755867 35 H 6.186043 2.680735 4.498897 6.012715 6.307551 36 H 3.745429 5.610575 3.080405 3.329101 4.065244 37 H 2.444479 6.546590 8.100852 5.261223 6.108543 38 H 4.422124 8.058129 9.409020 7.195853 8.110549 39 H 6.774935 9.894031 11.146030 9.473151 10.414473 40 H 7.129982 9.165208 8.994866 9.036063 9.973158 41 H 4.922930 7.118623 6.701693 6.583868 7.509697 42 H 5.271639 6.514885 2.260424 3.356465 3.553946 43 H 4.716535 6.957891 3.798344 2.586868 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184953 1.350394 0.000000 9 N 8.183094 6.614687 6.142396 0.000000 10 N 15.681831 14.229935 13.668349 7.617298 0.000000 11 C 1.355203 1.320863 2.088320 7.812633 15.414400 12 C 1.322134 2.198688 1.341039 7.191096 14.596196 13 C 3.609406 2.432117 1.454895 4.900155 12.347618 14 C 4.488303 2.865569 2.438042 3.775604 11.377517 15 C 4.917362 3.695357 3.265296 3.602073 10.981423 16 C 5.557630 4.185538 4.194386 4.011270 11.117010 17 C 6.127660 5.116469 5.115247 4.810102 11.356152 18 C 6.369635 5.772484 5.471305 5.080359 11.223412 19 C 5.583315 5.244793 4.673838 5.042131 11.453231 20 C 4.690029 4.166718 3.464495 4.533693 11.497146 21 C 5.776239 4.323715 3.754440 2.409990 9.955401 22 C 7.085722 5.389714 5.042050 1.300423 8.874953 23 C 9.194637 7.251659 7.177693 2.308150 7.766248 24 C 9.302197 7.562082 7.250005 1.377838 6.863461 25 C 10.629243 8.974484 8.577385 2.459842 5.388400 26 C 11.808558 10.035767 9.744122 3.742514 4.831458 27 C 13.042857 11.337634 10.979488 4.880781 3.508984 28 C 13.214185 11.682639 11.180528 5.072719 2.596001 29 C 12.182159 10.795925 10.189880 4.225565 3.509299 30 C 10.854195 9.421459 8.848527 2.839386 4.832778 31 C 14.575579 13.091295 12.553193 6.477194 1.158007 32 H 2.151683 2.100875 3.128952 8.566327 16.170831 33 H 2.152951 3.226298 2.128885 7.333714 14.511365 34 H 5.897079 4.202805 4.476241 4.100005 11.196560 35 H 7.408984 6.856456 6.551580 5.490648 10.939501 36 H 6.017314 4.869780 4.028292 2.569671 9.721779 37 H 10.054386 8.029050 8.069611 3.351581 7.731238 38 H 11.850285 9.949234 9.793117 4.098231 5.634804 39 H 13.955199 12.178237 11.885132 5.846562 3.488488 40 H 12.501401 11.272563 10.566366 4.859322 3.489103 41 H 10.075174 8.793063 8.119213 2.464802 5.650921 42 H 3.931888 3.305287 2.070068 4.944864 12.131457 43 H 4.146478 2.795833 2.086343 5.124187 12.451089 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481600 2.537218 0.000000 14 C 4.059166 3.622708 1.516470 0.000000 15 C 4.633001 4.123463 2.682273 1.560303 0.000000 16 C 5.030209 5.058288 3.891179 2.586490 1.481837 17 C 5.725614 5.740915 4.981275 3.820165 2.454484 18 C 6.271856 5.857418 5.295032 4.365241 2.817968 19 C 5.713370 4.910223 4.480462 3.866200 2.422310 20 C 4.787898 3.853549 3.152902 2.665628 1.472105 21 C 5.473333 4.790316 2.596710 1.470017 1.577040 22 C 6.611639 6.176003 3.880866 2.616194 2.672083 23 C 8.507344 8.406269 6.081951 4.784107 4.869889 24 C 8.798320 8.378451 6.035678 4.829422 4.724446 25 C 10.197652 9.648479 7.314690 6.184706 5.966019 26 C 11.283454 10.872685 8.496987 7.330685 7.183560 27 C 12.575664 12.064570 9.701649 8.582144 8.362215 28 C 12.883230 12.165425 9.875729 8.846309 8.508159 29 C 11.955041 11.094450 8.888396 7.933202 7.519093 30 C 10.589694 9.789744 7.559176 6.561953 6.185644 31 C 14.282442 13.504306 11.238069 10.244412 9.870387 32 H 1.080343 3.137246 4.463869 4.874685 5.396111 33 H 3.152565 1.080367 2.872638 4.071167 4.444107 34 H 5.140151 5.498972 4.171117 2.766755 2.224460 35 H 7.335117 6.905185 6.325671 5.357384 3.799896 36 H 5.941477 4.880467 2.758631 2.181823 2.210450 37 H 9.280116 9.329266 7.023641 5.723050 5.842971 38 H 11.212135 10.989094 8.597959 7.384407 7.353318 39 H 13.429280 13.006125 10.618986 9.477147 9.300608 40 H 12.384441 11.373677 9.272922 8.416153 7.922991 41 H 9.912726 8.976032 6.843907 5.936478 5.481892 42 H 4.144960 2.665418 1.087058 2.177445 2.910832 43 H 3.901397 3.166787 1.093344 2.117366 3.552329 16 17 18 19 20 16 C 0.000000 17 C 1.346558 0.000000 18 C 2.416300 1.453306 0.000000 19 C 2.757724 2.368350 1.345726 0.000000 20 C 2.442590 2.734026 2.358889 1.332417 0.000000 21 C 2.635812 3.734211 4.061939 3.636043 2.650338 22 C 3.089233 4.138367 4.658990 4.589448 3.875584 23 C 4.716423 5.575401 6.319454 6.622387 6.135463 24 C 4.823142 5.569070 6.005605 6.185495 5.771740 25 C 6.079668 6.650860 6.899389 7.103490 6.838550 26 C 7.147811 7.702828 8.065328 8.383201 8.141133 27 C 8.355813 8.807765 9.037192 9.355058 9.204609 28 C 8.637413 8.994134 8.997850 9.221466 9.152966 29 C 7.788404 8.122797 7.979314 8.084559 8.025714 30 C 6.477230 6.911532 6.863928 6.943307 6.785800 31 C 10.003636 10.288601 10.209062 10.436913 10.436762 32 H 5.549789 6.164987 6.837325 6.435342 5.622446 33 H 5.552794 6.155634 6.029492 4.912378 3.901278 34 H 1.082984 2.110058 3.400790 3.840443 3.432867 35 H 3.303896 2.190823 1.088550 2.162305 3.331282 36 H 3.477957 4.390104 4.380222 3.704294 2.727382 37 H 5.537912 6.339904 7.173554 7.582933 7.140264 38 H 7.195389 7.821585 8.367702 8.753090 8.450564 39 H 9.215993 9.666803 9.968382 10.346510 10.198783 40 H 8.288137 8.537067 8.213109 8.232887 8.247434 41 H 5.933284 6.346376 6.148881 6.088223 5.927246 42 H 4.315274 5.254611 5.273159 4.257590 2.956519 43 H 4.670776 5.865165 6.283225 5.523011 4.196414 21 22 23 24 25 21 C 0.000000 22 C 1.477794 0.000000 23 C 3.889511 2.424043 0.000000 24 C 3.613733 2.216876 1.368186 0.000000 25 C 4.865755 3.587729 2.539730 1.475190 0.000000 26 C 6.100149 4.722910 3.020635 2.507204 1.401373 27 C 7.285114 5.974898 4.404457 3.778448 2.422093 28 C 7.450745 6.306170 5.207430 4.267479 2.792400 29 C 6.488794 5.518142 4.955130 3.765080 2.422234 30 C 5.126943 4.131818 3.774161 2.485893 1.400733 31 C 8.831632 7.726843 6.621248 5.705460 4.230394 32 H 6.299033 7.326531 9.052238 9.464381 10.893365 33 H 5.004845 6.456649 8.791234 8.601198 9.775402 34 H 2.959487 3.056440 4.259461 4.668464 6.012938 35 H 4.878591 5.282763 6.697795 6.297055 7.005609 36 H 1.085498 2.132426 4.487385 3.914032 4.948136 37 H 4.931582 3.482924 1.080120 2.212848 2.945418 38 H 6.296740 4.842575 2.719367 2.734992 2.162690 39 H 8.230295 6.869683 5.065770 4.654208 3.406306 40 H 6.950359 6.155790 5.898640 4.635089 3.406623 41 H 4.469995 3.733585 4.042170 2.677025 2.147234 42 H 2.751397 4.143572 6.477291 6.201133 7.347473 43 H 3.086800 4.116132 6.092339 6.138981 7.417190 26 27 28 29 30 26 C 0.000000 27 C 1.385647 0.000000 28 C 2.407565 1.400208 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721645 2.455561 1.437994 2.455528 3.722665 32 H 11.916651 13.236363 13.617270 12.743302 11.367994 33 H 11.057425 12.179813 12.161549 11.017298 9.768054 34 H 6.934886 8.214208 8.668210 7.962432 6.634604 35 H 8.116515 8.972233 8.855122 7.858510 6.870336 36 H 6.270354 7.334799 7.315620 6.227729 4.936352 37 H 2.909395 4.244463 5.283040 5.313799 4.315865 38 H 1.084508 2.132982 3.385665 3.874936 3.404069 39 H 2.148969 1.084067 2.156797 3.408777 3.874876 40 H 3.874707 3.408942 2.155564 1.084228 2.150309 41 H 3.394408 3.874162 3.393573 2.147390 1.083390 42 H 8.611743 9.726882 9.747681 8.659198 7.390304 43 H 8.515552 9.731670 9.979312 9.069390 7.753263 31 32 33 34 35 31 C 0.000000 32 H 15.029963 0.000000 33 H 13.452007 4.168719 0.000000 34 H 10.064476 5.530123 6.128872 0.000000 35 H 9.980121 7.868142 7.020440 4.186045 0.000000 36 H 8.634888 6.864884 4.859382 3.970480 5.126561 37 H 6.625267 9.746549 9.768478 4.953071 7.493896 38 H 4.586463 11.771361 11.271395 6.821647 8.480257 39 H 2.674091 14.050050 13.160086 8.993661 9.884526 40 H 2.674129 13.217731 11.199035 8.582482 8.029221 41 H 4.600056 10.739609 8.883623 6.241735 6.197144 42 H 11.056324 5.194185 2.568068 4.799458 6.245808 43 H 11.341646 4.809075 3.515623 4.756487 7.298747 36 37 38 39 40 36 H 0.000000 37 H 5.560187 0.000000 38 H 6.622166 2.243369 0.000000 39 H 8.335166 4.695086 2.459668 0.000000 40 H 6.548196 6.336575 4.959112 4.301787 0.000000 41 H 4.130261 4.790809 4.296399 4.958219 2.482532 42 H 2.486083 7.483280 8.843677 10.696188 8.924099 43 H 3.240734 6.969103 8.548575 10.602762 9.506489 41 42 43 41 H 0.000000 42 H 6.570328 0.000000 43 H 7.122341 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276263 0.0637683 0.0618821 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2516037160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000640 -0.000448 0.000298 Rot= 1.000000 0.000009 -0.000003 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1231 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 6 cycles NFock= 6 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 -0.000000966 -0.000001175 0.000000185 2 9 0.000001039 0.000001748 0.000000333 3 9 0.000000332 0.000001788 0.000001013 4 8 0.000000341 0.000000501 -0.000003220 5 1 -0.000000266 0.000001165 -0.000000245 6 7 0.000000525 0.000003392 -0.000000790 7 7 0.000000992 0.000002755 -0.000002134 8 7 -0.000000697 0.000003713 0.000001222 9 7 0.000000053 -0.000001345 -0.000000980 10 7 -0.000000097 -0.000003590 0.000000601 11 6 -0.000001164 0.000000329 0.000000281 12 6 0.000000954 0.000000374 0.000000463 13 6 0.000000450 0.000000470 -0.000000294 14 6 -0.000000738 0.000003166 0.000000395 15 6 0.000001503 -0.000002093 -0.000001560 16 6 -0.000000450 0.000002566 0.000000192 17 6 -0.000001702 0.000000248 -0.000000338 18 6 0.000000964 0.000000572 0.000001413 19 6 0.000000752 0.000002591 0.000000048 20 6 -0.000000989 0.000001199 0.000001780 21 6 0.000000652 0.000000725 0.000001427 22 6 0.000000310 0.000001631 -0.000000119 23 6 0.000000065 -0.000000621 -0.000002033 24 6 -0.000000598 -0.000001574 0.000000762 25 6 -0.000000005 -0.000001693 -0.000000143 26 6 0.000000056 -0.000002020 -0.000001493 27 6 -0.000000371 -0.000001628 0.000000607 28 6 -0.000000031 -0.000003203 -0.000000311 29 6 -0.000000176 -0.000002086 0.000001045 30 6 -0.000000158 -0.000002683 0.000000375 31 6 -0.000000434 -0.000003834 0.000001119 32 1 0.000000233 0.000003101 -0.000001211 33 1 -0.000000199 0.000002226 0.000001012 34 1 0.000000224 0.000000672 -0.000000659 35 1 0.000000228 0.000001171 0.000001650 36 1 -0.000000066 0.000000135 0.000000508 37 1 -0.000000261 -0.000000991 -0.000001129 38 1 -0.000000193 -0.000001980 -0.000000831 39 1 -0.000000152 -0.000002993 -0.000000633 40 1 -0.000000146 -0.000002641 0.000001188 41 1 0.000000017 -0.000001350 0.000000520 42 1 -0.000000067 0.000000660 0.000000639 43 1 0.000000239 0.000000602 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002017 RMS 0.000000444 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 23 24 25 26 27 28 29 30 DE= -2.14D-10 DEPred=-5.97D-10 R= 3.59D-01 Trust test= 3.59D-01 RLast= 1.68D-03 DXMaxT set to 3.19D-01 ITU= 0 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 1 1 0 1 0 Eigenvalues --- 0.00013 0.00148 0.00245 0.00815 0.00879 Eigenvalues --- 0.01378 0.01456 0.01556 0.01662 0.01765 Eigenvalues --- 0.01790 0.01869 0.01878 0.02014 0.02073 Eigenvalues --- 0.02096 0.02141 0.02145 0.02160 0.02179 Eigenvalues --- 0.02182 0.02205 0.02208 0.02215 0.02381 Eigenvalues --- 0.02428 0.02484 0.02525 0.02545 0.02598 Eigenvalues --- 0.02929 0.03270 0.04293 0.04784 0.05634 Eigenvalues --- 0.05805 0.05972 0.06585 0.06713 0.06951 Eigenvalues --- 0.07909 0.08573 0.09176 0.10106 0.12455 Eigenvalues --- 0.13046 0.14440 0.15798 0.15956 0.15978 Eigenvalues --- 0.15996 0.16001 0.16006 0.16033 0.16090 Eigenvalues --- 0.16472 0.17063 0.17893 0.19359 0.21043 Eigenvalues --- 0.22004 0.22471 0.22737 0.22968 0.23824 Eigenvalues --- 0.23895 0.24299 0.24455 0.24651 0.24996 Eigenvalues --- 0.25190 0.25406 0.26067 0.27911 0.28170 Eigenvalues --- 0.29761 0.30107 0.31109 0.31986 0.32594 Eigenvalues --- 0.33285 0.33688 0.34335 0.34746 0.34983 Eigenvalues --- 0.35027 0.35174 0.35253 0.35299 0.35391 Eigenvalues --- 0.35434 0.35464 0.35569 0.35675 0.35933 Eigenvalues --- 0.36030 0.36439 0.37876 0.40123 0.41955 Eigenvalues --- 0.42501 0.43656 0.45676 0.45766 0.46561 Eigenvalues --- 0.46609 0.47877 0.48256 0.49061 0.50465 Eigenvalues --- 0.50549 0.50933 0.51861 0.52222 0.53961 Eigenvalues --- 0.55007 0.56544 0.57226 0.58612 0.62214 Eigenvalues --- 0.64617 0.67171 1.29844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.64433015D-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: 0.35595 0.64405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028613 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 3.29523 0.00000 0.00000 0.00000 0.00000 3.29523 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53549 -0.00000 0.00000 -0.00001 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00001 0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60646 0.00000 0.00001 -0.00000 0.00000 2.60647 R7 2.56096 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00001 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94855 -0.00000 -0.00002 0.00000 -0.00002 2.94852 R22 2.77793 0.00000 0.00001 -0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00001 -0.00001 0.00000 2.78188 R25 2.98017 0.00000 0.00000 0.00001 0.00001 2.98019 R26 2.54463 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54305 0.00000 -0.00000 0.00000 -0.00000 2.54305 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79263 0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78771 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61849 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 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1.97942 A22 2.00623 -0.00000 -0.00001 0.00001 -0.00000 2.00622 A23 2.00184 0.00000 -0.00000 0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00001 -0.00001 0.00000 2.11754 A25 2.10819 -0.00000 0.00000 -0.00001 -0.00000 2.10818 A26 2.03240 0.00000 0.00001 0.00000 0.00001 2.03241 A27 2.14726 -0.00000 -0.00001 0.00002 0.00001 2.14727 A28 1.94711 0.00000 -0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 0.00000 0.00001 -0.00001 -0.00000 2.07662 A30 2.10652 -0.00000 -0.00001 -0.00000 -0.00002 2.10650 A31 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A32 2.08533 -0.00000 -0.00000 0.00000 -0.00000 2.08532 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10984 0.00000 -0.00000 0.00000 0.00000 2.10985 A35 2.07431 0.00000 0.00001 -0.00000 0.00000 2.07431 A36 2.08153 -0.00000 -0.00000 -0.00000 -0.00000 2.08152 A37 2.01644 0.00000 -0.00001 0.00001 0.00000 2.01644 A38 2.06568 -0.00000 0.00001 -0.00001 -0.00000 2.06568 A39 2.18132 -0.00000 -0.00000 0.00000 0.00000 2.18132 A40 2.15505 -0.00000 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2.11653 A59 2.08745 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 0.00000 -0.00000 0.00000 2.07921 A61 2.10659 0.00000 -0.00000 0.00000 -0.00000 2.10659 A62 2.10103 0.00000 -0.00000 0.00000 -0.00000 2.10102 A63 2.07555 -0.00000 0.00001 -0.00000 0.00001 2.07556 A64 2.08714 0.00000 -0.00000 0.00000 -0.00000 2.08714 A65 2.10238 -0.00000 -0.00000 0.00000 0.00000 2.10238 A66 2.09366 -0.00000 0.00000 -0.00000 0.00000 2.09366 A67 2.09992 -0.00000 0.00000 -0.00000 0.00000 2.09993 A68 2.09092 -0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09234 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 0.00000 -0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14163 0.00000 -0.00000 0.00001 0.00001 3.14163 A77 3.14161 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0.00000 0.00000 -0.86528 D37 2.91710 0.00000 0.00001 -0.00000 0.00000 2.91710 D38 1.61312 -0.00000 -0.00001 0.00000 -0.00000 1.61312 D39 -0.04035 0.00000 -0.00000 0.00001 0.00001 -0.04034 D40 -2.56037 0.00000 -0.00001 -0.00001 -0.00002 -2.56039 D41 2.45140 0.00000 -0.00001 0.00002 0.00001 2.45140 D42 -0.06863 -0.00000 -0.00001 -0.00001 -0.00003 -0.06865 D43 0.07406 -0.00000 -0.00000 0.00000 0.00000 0.07407 D44 2.66882 0.00000 0.00001 -0.00001 0.00000 2.66882 D45 -2.39646 0.00000 0.00001 -0.00000 0.00001 -2.39645 D46 0.19829 0.00000 0.00002 -0.00001 0.00001 0.19830 D47 -2.87195 0.00000 -0.00002 -0.00003 -0.00005 -2.87200 D48 0.28461 0.00000 -0.00002 -0.00003 -0.00005 0.28456 D49 -0.28300 0.00000 -0.00002 0.00000 -0.00002 -0.28302 D50 2.87356 0.00000 -0.00002 0.00000 -0.00002 2.87354 D51 2.29681 -0.00000 -0.00003 -0.00003 -0.00006 2.29675 D52 -0.82982 -0.00000 -0.00003 -0.00003 -0.00006 -0.82988 D53 0.06572 -0.00000 0.00002 0.00003 0.00005 0.06577 D54 3.06842 0.00000 0.00001 0.00004 0.00005 3.06847 D55 -2.48077 -0.00000 0.00001 0.00000 0.00001 -2.48075 D56 0.52193 -0.00000 0.00001 0.00001 0.00002 0.52194 D57 1.23354 0.00000 0.00002 0.00003 0.00005 1.23359 D58 -2.04695 0.00000 0.00001 0.00004 0.00005 -2.04690 D59 -0.20537 -0.00000 0.00000 0.00001 0.00002 -0.20535 D60 -2.55786 -0.00000 0.00000 0.00001 0.00002 -2.55784 D61 2.32223 -0.00000 -0.00001 -0.00001 -0.00002 2.32220 D62 -0.03026 -0.00000 -0.00001 -0.00001 -0.00002 -0.03029 D63 3.13424 0.00000 -0.00000 0.00000 0.00000 3.13425 D64 -0.20960 0.00000 0.00000 0.00000 0.00001 -0.20960 D65 -0.02242 0.00000 0.00000 0.00000 0.00001 -0.02242 D66 2.91692 0.00000 0.00000 0.00000 0.00001 2.91692 D67 -2.83273 0.00000 0.00002 -0.00001 0.00001 -2.83271 D68 0.51037 0.00000 0.00003 -0.00002 0.00001 0.51038 D69 0.50698 0.00000 0.00002 -0.00001 0.00001 0.50699 D70 -2.43312 0.00000 0.00003 -0.00002 0.00001 -2.43311 D71 -0.27124 -0.00000 -0.00003 0.00002 -0.00001 -0.27125 D72 2.65370 -0.00000 -0.00004 0.00003 -0.00001 2.65369 D73 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-0.00069 D109 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13990 0.00000 0.00001 -0.00000 0.00001 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001666 0.000006 NO RMS Displacement 0.000286 0.000004 NO Predicted change in Energy=-2.391011D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636889 5.304900 7.292617 2 9 0 -1.112323 7.928946 3.839624 3 9 0 3.889894 9.619467 3.879497 4 8 0 3.111912 5.625457 4.902907 5 1 0 3.255991 5.387748 3.965304 6 7 0 5.261650 7.451501 0.951917 7 7 0 4.353248 6.048865 2.459987 8 7 0 4.952827 7.085667 3.083775 9 7 0 2.052644 7.543068 8.479015 10 7 0 -0.385715 9.409295 15.450015 11 6 0 4.561686 6.314290 1.182967 12 6 0 5.485906 7.911091 2.171148 13 6 0 4.938238 7.172790 4.535985 14 6 0 3.537414 6.927713 5.062589 15 6 0 2.418964 8.006996 4.925728 16 6 0 1.062359 7.512975 4.591947 17 6 0 0.117056 8.365577 4.152982 18 6 0 0.347515 9.796707 4.257188 19 6 0 1.635689 10.182262 4.203036 20 6 0 2.660495 9.346057 4.363880 21 6 0 3.072422 7.578973 6.295715 22 6 0 2.291757 6.919481 7.363190 23 6 0 1.000760 5.525868 8.868900 24 6 0 1.320354 6.766165 9.349997 25 6 0 0.952474 7.318228 10.667598 26 6 0 0.308957 6.531138 11.632078 27 6 0 -0.038562 7.064122 12.863004 28 6 0 0.260170 8.402495 13.146017 29 6 0 0.906656 9.198290 12.194188 30 6 0 1.248479 8.654642 10.964971 31 6 0 -0.097620 8.960167 14.422268 32 1 0 4.195795 5.665583 0.400379 33 1 0 6.012012 8.816000 2.438625 34 1 0 0.832091 6.462169 4.716995 35 1 0 -0.482300 10.433357 4.558892 36 1 0 3.700059 8.372170 6.689689 37 1 0 0.433096 4.738998 9.343510 38 1 0 0.080497 5.490869 11.427618 39 1 0 -0.536002 6.451606 13.606360 40 1 0 1.135932 10.233586 12.420341 41 1 0 1.748700 9.261448 10.219786 42 1 0 5.324483 8.148094 4.821102 43 1 0 5.582451 6.391183 4.947665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134876 0.000000 3 F 5.944822 5.280305 0.000000 4 O 2.826511 4.927555 4.195800 0.000000 5 H 3.701265 5.055260 4.279794 0.977938 0.000000 6 N 7.612572 7.013867 3.892623 4.854496 4.166802 7 N 5.593425 5.942270 3.870259 2.772733 1.976621 8 N 5.646320 6.169965 2.860619 2.971603 2.557201 9 N 2.567059 5.629376 5.370520 4.193785 5.144612 10 N 9.353082 11.726917 12.337013 11.738497 12.701711 11 C 6.848440 6.469878 4.318190 4.051455 3.210097 12 C 6.916401 6.805935 2.895558 4.280476 3.815596 13 C 4.689023 6.137261 2.741574 2.421639 2.518334 14 C 3.349409 4.911025 2.961332 1.379283 1.911734 15 C 3.676293 3.695362 2.420392 2.480409 2.912643 16 C 3.535436 2.338431 3.597200 2.803586 3.117899 17 C 4.640576 1.341720 3.985139 4.127930 4.330773 18 C 5.572490 2.407076 3.566863 5.045610 5.289929 19 C 5.773575 3.572264 2.345816 4.840819 5.066484 20 C 5.094725 4.064136 1.349371 3.786449 4.022647 21 C 2.868097 4.864870 3.266494 2.399520 3.204056 22 C 1.743762 5.002229 4.688291 2.898300 3.849881 23 C 1.714104 5.961000 7.070982 4.493994 5.399110 24 C 2.543286 6.134671 6.683580 4.928236 5.885715 25 C 3.989037 7.159441 7.746125 6.384380 7.345318 26 C 4.700849 8.043397 9.080935 7.345649 8.292874 27 C 6.077105 9.128103 10.132420 8.680921 9.635007 28 C 6.764077 9.418967 10.026181 9.153864 10.116775 29 C 6.302153 8.688283 8.843708 8.413743 9.367717 30 C 4.985762 7.541259 7.623116 7.028298 7.981105 31 C 8.197647 10.681077 11.290924 10.584877 11.548029 32 H 7.360777 6.717687 5.275512 4.631325 3.697176 33 H 7.418273 7.314767 2.687947 4.966169 4.656105 34 H 2.936120 2.588815 4.474381 2.435618 2.755850 35 H 6.185895 2.680737 4.498897 6.012705 6.307562 36 H 3.745442 5.610556 3.080416 3.329105 4.065248 37 H 2.444488 6.546514 8.100855 5.261256 6.108576 38 H 4.422123 8.058827 9.409088 7.195793 8.110519 39 H 6.774935 9.894636 11.146109 9.473114 10.414459 40 H 7.129969 9.164863 8.994857 9.036103 9.973186 41 H 4.922915 7.118110 6.701653 6.583918 7.509728 42 H 5.271669 6.514890 2.260443 3.356465 3.553950 43 H 4.716595 6.957907 3.798361 2.586871 2.717412 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183111 6.614690 6.142385 0.000000 10 N 15.681854 14.229937 13.668327 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812650 15.414425 12 C 1.322134 2.198687 1.341039 7.191100 14.596193 13 C 3.609407 2.432116 1.454894 4.900127 12.347570 14 C 4.488314 2.865571 2.438042 3.775602 11.377513 15 C 4.917378 3.695350 3.265287 3.602120 10.981498 16 C 5.557665 4.185550 4.194391 4.011343 11.117131 17 C 6.127739 5.116513 5.115276 4.810155 11.356280 18 C 6.369735 5.772534 5.471337 5.080372 11.223507 19 C 5.583405 5.244837 4.673868 5.042142 11.453301 20 C 4.690079 4.166737 3.464508 4.533717 11.497208 21 C 5.776256 4.323720 3.754441 2.409988 9.955402 22 C 7.085741 5.389723 5.042053 1.300424 8.874952 23 C 9.194664 7.251680 7.177707 2.308152 7.766235 24 C 9.302217 7.562090 7.249999 1.377838 6.863456 25 C 10.629262 8.974488 8.577370 2.459842 5.388397 26 C 11.808559 10.035743 9.744050 3.742492 4.831460 27 C 13.042863 11.337615 10.979423 4.880767 3.508986 28 C 13.214207 11.682641 11.180509 5.072719 2.596001 29 C 12.182195 10.795950 10.189911 4.225583 3.509296 30 C 10.854231 9.421487 8.848566 2.839411 4.832775 31 C 14.575603 13.091298 12.553174 6.477195 1.158007 32 H 2.151684 2.100876 3.128954 8.566353 16.170874 33 H 2.152952 3.226297 2.128883 7.333708 14.511347 34 H 5.897082 4.202791 4.476228 4.100108 11.196710 35 H 7.409095 6.856508 6.551611 5.490636 10.939589 36 H 6.017327 4.869783 4.028291 2.569645 9.721754 37 H 10.054423 8.029086 8.069640 3.351580 7.731205 38 H 11.850262 9.949179 9.792992 4.098187 5.634811 39 H 13.955195 12.178202 11.885035 5.846540 3.488492 40 H 12.501451 11.272607 10.566434 4.859351 3.489097 41 H 10.075223 8.793114 8.119304 2.464852 5.650919 42 H 3.931893 3.305288 2.070069 4.944827 12.131397 43 H 4.146467 2.795830 2.086341 5.124140 12.450999 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059173 3.622718 1.516470 0.000000 15 C 4.633009 4.123474 2.682264 1.560292 0.000000 16 C 5.030237 5.058313 3.891182 2.586491 1.481838 17 C 5.725687 5.740972 4.981287 3.820168 2.454485 18 C 6.271945 5.857488 5.295036 4.365232 2.817963 19 C 5.713447 4.910290 4.480469 3.866196 2.422310 20 C 4.787937 3.853589 3.152907 2.665627 1.472106 21 C 5.473346 4.790329 2.596709 1.470018 1.577046 22 C 6.611655 6.176016 3.880865 2.616198 2.672094 23 C 8.507371 8.406289 6.081960 4.784118 4.869897 24 C 8.798341 8.378458 6.035656 4.829422 4.724486 25 C 10.197673 9.648479 7.314653 6.184702 5.966076 26 C 11.283468 10.872638 8.496852 7.330647 7.183690 27 C 12.575682 12.064530 9.701525 8.582114 8.362343 28 C 12.883253 12.165424 9.875684 8.846305 8.508229 29 C 11.955069 11.094491 8.888440 7.933228 7.519093 30 C 10.589721 9.789789 7.559237 6.561983 6.185623 31 C 14.282468 13.504305 11.238023 10.244410 9.870461 32 H 1.080343 3.137246 4.463869 4.874694 5.396121 33 H 3.152566 1.080367 2.872638 4.071173 4.444116 34 H 5.140146 5.498973 4.171113 2.766756 2.224460 35 H 7.335215 6.905261 6.325666 5.357364 3.799886 36 H 5.941486 4.880477 2.758630 2.181825 2.210455 37 H 9.280154 9.329299 7.023669 5.723071 5.842968 38 H 11.212134 10.989001 8.597738 7.384333 7.353495 39 H 13.429295 13.006057 10.618809 9.477099 9.300776 40 H 12.384475 11.373750 9.273029 8.416199 7.922947 41 H 9.912755 8.976120 6.844066 5.936539 5.481784 42 H 4.144963 2.665424 1.087058 2.177444 2.910824 43 H 3.901387 3.166779 1.093344 2.117368 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416298 1.453308 0.000000 19 C 2.757725 2.368353 1.345726 0.000000 20 C 2.442589 2.734026 2.358886 1.332417 0.000000 21 C 2.635818 3.734198 4.061903 3.636017 2.650331 22 C 3.089246 4.138351 4.658943 4.589415 3.875577 23 C 4.716430 5.575370 6.319389 6.622342 6.135451 24 C 4.823208 5.569112 6.005607 6.185496 5.771758 25 C 6.079765 6.650947 6.899435 7.103523 6.838589 26 C 7.148081 7.703172 8.065632 8.383411 8.141265 27 C 8.356069 8.808092 9.037485 9.355263 9.204740 28 C 8.637527 8.994249 8.997930 9.221525 9.153021 29 C 7.788363 8.122676 7.979142 8.084441 8.025678 30 C 6.477151 6.911358 6.863702 6.943149 6.785739 31 C 10.003756 10.288725 10.209153 10.436981 10.436823 32 H 5.549821 6.165071 6.837427 6.435427 5.622488 33 H 5.552814 6.155681 6.029551 4.912435 3.901312 34 H 1.082984 2.110058 3.400791 3.840444 3.432865 35 H 3.303891 2.190824 1.088550 2.162305 3.331278 36 H 3.477959 4.390083 4.380173 3.704254 2.727368 37 H 5.537894 6.339837 7.173452 7.582863 7.140238 38 H 7.195788 7.822123 8.368190 8.753420 8.450755 39 H 9.216339 9.667271 9.968817 10.346813 10.198964 40 H 8.287996 8.536790 8.212766 8.232647 8.247336 41 H 5.933026 6.345941 6.148366 6.087853 5.927071 42 H 4.315274 5.254615 5.273152 4.257586 2.956518 43 H 4.670780 5.865176 6.283224 5.523014 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539725 1.475189 0.000000 26 C 6.100121 4.722892 3.020648 2.507200 1.401372 27 C 7.285093 5.974886 4.404462 3.778445 2.422091 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488815 5.518153 4.955107 3.765076 2.422232 30 C 5.126967 4.131832 3.774137 2.485891 1.400733 31 C 8.831633 7.726843 6.621235 5.705456 4.230391 32 H 6.299048 7.326551 9.052271 9.464412 10.893400 33 H 5.004854 6.456657 8.791249 8.601195 9.775390 34 H 2.959508 3.056485 4.259509 4.668567 6.013069 35 H 4.878536 5.282689 6.697692 6.297028 7.005634 36 H 1.085497 2.132421 4.487383 3.914012 4.948109 37 H 4.931587 3.482929 1.080120 2.212842 2.945401 38 H 6.296684 4.842538 2.719402 2.734983 2.162686 39 H 8.230262 6.869665 5.065783 4.654205 3.406305 40 H 6.950396 6.155810 5.898611 4.635087 3.406622 41 H 4.470045 3.733612 4.042136 2.677023 2.147235 42 H 2.751392 4.143564 6.477292 6.201102 7.347425 43 H 3.086799 4.116130 6.092351 6.138942 7.417125 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400207 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722664 32 H 11.916700 13.236416 13.617309 12.743326 11.368014 33 H 11.057351 12.179746 12.161534 11.017341 9.768104 34 H 6.935185 8.214489 8.668354 7.962432 6.634570 35 H 8.116857 8.972565 8.855190 7.858265 6.870027 36 H 6.270261 7.334718 7.315595 6.227767 4.936403 37 H 2.909419 4.244467 5.283008 5.313747 4.315814 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611587 9.726738 9.747625 8.659243 7.390367 43 H 8.515321 9.731455 9.979230 9.069454 7.753356 31 32 33 34 35 31 C 0.000000 32 H 15.030005 0.000000 33 H 13.451992 4.168719 0.000000 34 H 10.064625 5.530120 6.128872 0.000000 35 H 9.980204 7.868257 7.020504 4.186043 0.000000 36 H 8.634865 6.864895 4.859389 3.970499 5.126492 37 H 6.625233 9.746591 9.768504 4.953095 7.493747 38 H 4.586467 11.771414 11.271263 6.822080 8.480821 39 H 2.674090 14.050112 13.159983 8.994031 9.885034 40 H 2.674128 13.217748 11.199123 8.582391 8.028758 41 H 4.600057 10.739612 8.883734 6.241542 6.196488 42 H 11.056267 5.194188 2.568072 4.799455 6.245791 43 H 11.341560 4.809066 3.515614 4.756486 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622015 2.243467 0.000000 39 H 8.335053 4.695111 2.459676 0.000000 40 H 6.548281 6.336510 4.959113 4.301787 0.000000 41 H 4.130400 4.790743 4.296397 4.958221 2.482534 42 H 2.486077 7.483299 8.843431 10.695985 8.924217 43 H 3.240734 6.969147 8.548207 10.602458 9.506654 41 42 43 41 H 0.000000 42 H 6.570507 0.000000 43 H 7.122593 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2488376343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000470 0.000318 -0.000212 Rot= 1.000000 -0.000006 0.000002 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2365 1523. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000414 -0.000000546 -0.000000598 2 9 0.000000042 0.000001333 0.000000020 3 9 0.000000024 0.000001295 0.000001163 4 8 0.000000067 0.000001067 -0.000001862 5 1 -0.000000077 0.000001359 -0.000000543 6 7 0.000000253 0.000002750 -0.000000690 7 7 0.000000437 0.000002616 -0.000001219 8 7 -0.000000149 0.000002276 -0.000000302 9 7 -0.000000179 -0.000000971 -0.000000374 10 7 -0.000000178 -0.000003815 0.000000724 11 6 -0.000000517 0.000001372 -0.000000242 12 6 0.000000384 0.000001639 0.000001408 13 6 -0.000000098 0.000000861 0.000000074 14 6 0.000000439 0.000001077 -0.000000420 15 6 0.000000340 -0.000000010 0.000000286 16 6 -0.000000162 0.000001534 -0.000000021 17 6 0.000000013 0.000001649 0.000000187 18 6 0.000000284 0.000000607 0.000001273 19 6 0.000000161 0.000001704 0.000000531 20 6 0.000000263 0.000001463 0.000000924 21 6 -0.000000081 0.000000336 0.000000263 22 6 0.000000086 0.000000337 -0.000000142 23 6 0.000000031 -0.000000538 -0.000001288 24 6 -0.000000238 -0.000001342 -0.000000015 25 6 -0.000000021 -0.000001510 -0.000000117 26 6 0.000000003 -0.000002058 -0.000000924 27 6 -0.000000177 -0.000002048 0.000000185 28 6 -0.000000127 -0.000003202 -0.000000121 29 6 -0.000000268 -0.000002199 0.000001225 30 6 -0.000000179 -0.000002397 0.000000259 31 6 -0.000000167 -0.000003388 0.000000692 32 1 0.000000196 0.000003002 -0.000001060 33 1 0.000000039 0.000002066 0.000000753 34 1 0.000000069 0.000000907 -0.000000576 35 1 0.000000331 0.000001294 0.000001361 36 1 0.000000111 0.000000135 0.000000369 37 1 -0.000000210 -0.000001071 -0.000001282 38 1 -0.000000281 -0.000002076 -0.000001006 39 1 -0.000000223 -0.000003025 -0.000000708 40 1 -0.000000046 -0.000002583 0.000001125 41 1 -0.000000003 -0.000001419 0.000000737 42 1 0.000000040 0.000000786 0.000000435 43 1 0.000000180 0.000000733 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000910 RMS 0.000000184 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 23 24 25 26 27 28 29 31 DE= -2.73D-10 DEPred=-2.39D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.10D-03 DXMaxT set to 3.19D-01 ITU= 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00012 0.00153 0.00267 0.00801 0.00877 Eigenvalues --- 0.01370 0.01456 0.01474 0.01642 0.01763 Eigenvalues --- 0.01790 0.01864 0.01878 0.02005 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02159 0.02179 Eigenvalues --- 0.02182 0.02205 0.02209 0.02215 0.02381 Eigenvalues --- 0.02418 0.02449 0.02521 0.02534 0.02595 Eigenvalues --- 0.02927 0.03303 0.04317 0.04830 0.05656 Eigenvalues --- 0.05803 0.05977 0.06574 0.06710 0.06955 Eigenvalues --- 0.07982 0.08538 0.09178 0.09961 0.12490 Eigenvalues --- 0.13042 0.14343 0.15784 0.15919 0.15979 Eigenvalues --- 0.15998 0.16002 0.16006 0.16066 0.16085 Eigenvalues --- 0.16379 0.16950 0.17955 0.19476 0.21020 Eigenvalues --- 0.22018 0.22310 0.22755 0.22928 0.23842 Eigenvalues --- 0.23925 0.24260 0.24460 0.24629 0.24998 Eigenvalues --- 0.25240 0.25429 0.26075 0.27896 0.28360 Eigenvalues --- 0.29832 0.30192 0.31187 0.32164 0.32617 Eigenvalues --- 0.33342 0.34052 0.34333 0.34811 0.34989 Eigenvalues --- 0.35064 0.35241 0.35284 0.35347 0.35407 Eigenvalues --- 0.35434 0.35476 0.35564 0.35685 0.35942 Eigenvalues --- 0.36035 0.37042 0.38334 0.40111 0.41972 Eigenvalues --- 0.42507 0.44345 0.45764 0.45771 0.46534 Eigenvalues --- 0.46593 0.47757 0.48433 0.49180 0.50365 Eigenvalues --- 0.50738 0.51122 0.51937 0.52241 0.53656 Eigenvalues --- 0.55016 0.56419 0.56855 0.58597 0.62030 Eigenvalues --- 0.64566 0.68453 1.29837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.22461142D-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: 0.86263 0.13737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 -0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 -0.00000 0.00000 0.00000 2.78188 R25 2.98019 0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 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2.11653 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A60 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 0.00000 0.00000 -0.00000 0.00000 2.10659 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A66 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 -0.00000 -0.00000 0.00874 D2 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D3 -0.00945 -0.00000 0.00000 -0.00000 0.00000 -0.00945 D4 3.13005 0.00000 0.00001 0.00000 0.00001 3.13006 D5 -0.89717 0.00000 0.00000 -0.00000 -0.00000 -0.89717 D6 1.64613 -0.00000 0.00000 -0.00001 -0.00001 1.64612 D7 2.86574 0.00000 -0.00000 -0.00001 -0.00001 2.86574 D8 -0.00680 0.00000 -0.00000 0.00000 0.00000 -0.00680 D9 3.13451 0.00000 -0.00000 0.00000 0.00000 3.13451 D10 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D11 -3.13098 0.00000 -0.00000 0.00000 0.00000 -3.13098 D12 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D13 3.13380 0.00000 -0.00000 0.00001 0.00001 3.13381 D14 0.00508 -0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D17 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D18 -3.13711 -0.00000 0.00000 -0.00001 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0.00000 -0.86528 D37 2.91710 0.00000 -0.00000 0.00001 0.00001 2.91711 D38 1.61312 0.00000 0.00000 0.00001 0.00001 1.61312 D39 -0.04034 0.00000 -0.00000 0.00000 0.00000 -0.04033 D40 -2.56039 0.00000 0.00000 -0.00000 0.00000 -2.56039 D41 2.45140 0.00000 -0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 0.00000 0.00000 -0.00001 -0.00000 -0.06866 D43 0.07407 0.00000 -0.00000 -0.00000 -0.00000 0.07406 D44 2.66882 0.00000 -0.00000 0.00001 0.00000 2.66883 D45 -2.39645 0.00000 -0.00000 -0.00000 -0.00000 -2.39646 D46 0.19830 0.00000 -0.00000 0.00000 0.00000 0.19831 D47 -2.87200 0.00000 0.00001 0.00000 0.00001 -2.87199 D48 0.28456 0.00000 0.00001 0.00000 0.00001 0.28457 D49 -0.28302 -0.00000 0.00000 0.00001 0.00001 -0.28301 D50 2.87354 -0.00000 0.00000 0.00000 0.00001 2.87355 D51 2.29675 -0.00000 0.00001 0.00000 0.00001 2.29676 D52 -0.82988 -0.00000 0.00001 -0.00000 0.00001 -0.82987 D53 0.06577 -0.00000 -0.00001 -0.00001 -0.00002 0.06576 D54 3.06847 -0.00000 -0.00001 -0.00000 -0.00001 3.06846 D55 -2.48075 -0.00000 -0.00000 -0.00001 -0.00002 -2.48077 D56 0.52194 -0.00000 -0.00000 -0.00001 -0.00001 0.52193 D57 1.23359 0.00000 -0.00001 -0.00001 -0.00002 1.23357 D58 -2.04690 0.00000 -0.00001 -0.00001 -0.00001 -2.04691 D59 -0.20535 -0.00000 -0.00000 -0.00000 -0.00001 -0.20536 D60 -2.55784 -0.00000 -0.00000 0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 0.00000 -0.00001 -0.00000 2.32220 D62 -0.03029 -0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 0.00000 -0.00000 -0.00000 -0.00000 3.13425 D64 -0.20960 0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 -0.00000 0.00000 -0.00000 -0.02242 D66 2.91692 0.00000 -0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 0.00000 -0.00000 0.00000 0.00000 -2.83271 D68 0.51038 0.00000 -0.00000 0.00000 -0.00000 0.51038 D69 0.50699 0.00000 -0.00000 0.00000 0.00000 0.50699 D70 -2.43311 0.00000 -0.00000 0.00000 0.00000 -2.43310 D71 -0.27125 -0.00000 0.00000 -0.00001 -0.00001 -0.27126 D72 2.65369 -0.00000 0.00000 -0.00001 -0.00001 2.65369 D73 2.74440 0.00000 0.00000 0.00002 0.00002 2.74442 D74 -0.25262 0.00000 0.00000 0.00001 0.00001 -0.25261 D75 -0.11638 0.00000 0.00001 0.00001 0.00002 -0.11636 D76 3.01204 0.00000 0.00001 0.00001 0.00002 3.01206 D77 1.20292 0.00000 0.00001 0.00001 0.00002 1.20294 D78 -1.95184 0.00000 0.00001 0.00001 0.00002 -1.95182 D79 -2.73320 -0.00000 0.00001 0.00000 0.00002 -2.73318 D80 0.39522 -0.00000 0.00001 0.00000 0.00002 0.39524 D81 0.00873 0.00000 -0.00000 0.00000 -0.00000 0.00873 D82 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D83 -3.13055 0.00000 -0.00001 0.00000 -0.00001 -3.13055 D84 0.00441 -0.00000 -0.00001 -0.00000 -0.00001 0.00440 D85 -3.04526 -0.00000 -0.00007 0.00000 -0.00007 -3.04533 D86 0.09756 -0.00000 -0.00007 0.00000 -0.00007 0.09749 D87 0.10325 -0.00000 -0.00007 0.00000 -0.00007 0.10318 D88 -3.03712 0.00000 -0.00007 0.00000 -0.00007 -3.03719 D89 -3.13469 -0.00000 -0.00000 0.00000 -0.00000 -3.13470 D90 0.01363 -0.00000 -0.00001 0.00000 -0.00001 0.01362 D91 0.00568 -0.00000 -0.00000 -0.00000 -0.00000 0.00568 D92 -3.12918 -0.00000 -0.00001 -0.00000 -0.00001 -3.12919 D93 3.13595 0.00000 0.00000 -0.00000 0.00000 3.13595 D94 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13205 0.00000 0.00001 0.00000 0.00001 3.13206 D100 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 0.00000 0.00000 3.13721 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00238 -0.00000 -0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.412526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636936 5.304876 7.292639 2 9 0 -1.112323 7.928912 3.839646 3 9 0 3.889889 9.619472 3.879521 4 8 0 3.111927 5.625452 4.902902 5 1 0 3.255997 5.387751 3.965297 6 7 0 5.261628 7.451528 0.951904 7 7 0 4.353239 6.048882 2.459971 8 7 0 4.952817 7.085683 3.083763 9 7 0 2.052651 7.543062 8.479016 10 7 0 -0.385743 9.409323 15.449995 11 6 0 4.561668 6.314315 1.182952 12 6 0 5.485889 7.911112 2.171137 13 6 0 4.938242 7.172794 4.535974 14 6 0 3.537424 6.927710 5.062589 15 6 0 2.418967 8.006986 4.925737 16 6 0 1.062364 7.512958 4.591963 17 6 0 0.117055 8.365552 4.152998 18 6 0 0.347506 9.796682 4.257200 19 6 0 1.635677 10.182249 4.203042 20 6 0 2.660488 9.346050 4.363892 21 6 0 3.072437 7.578963 6.295719 22 6 0 2.291778 6.919470 7.363198 23 6 0 1.000798 5.525850 8.868917 24 6 0 1.320369 6.766157 9.350004 25 6 0 0.952477 7.318228 10.667599 26 6 0 0.308895 6.531162 11.632054 27 6 0 -0.038631 7.064153 12.862975 28 6 0 0.260157 8.402509 13.146007 29 6 0 0.906705 9.198281 12.194201 30 6 0 1.248535 8.654626 10.964989 31 6 0 -0.097642 8.960187 14.422253 32 1 0 4.195775 5.665611 0.400362 33 1 0 6.011994 8.816022 2.438616 34 1 0 0.832103 6.462151 4.717018 35 1 0 -0.482312 10.433328 4.558906 36 1 0 3.700071 8.372164 6.689689 37 1 0 0.433152 4.738973 9.343536 38 1 0 0.080384 5.490907 11.427578 39 1 0 -0.536122 6.451655 13.606312 40 1 0 1.136024 10.233564 12.420368 41 1 0 1.748805 9.261415 10.219823 42 1 0 5.324490 8.148095 4.821096 43 1 0 5.582460 6.391183 4.947640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134896 0.000000 3 F 5.944822 5.280313 0.000000 4 O 2.826520 4.927548 4.195799 0.000000 5 H 3.701275 5.055245 4.279794 0.977938 0.000000 6 N 7.612584 7.013857 3.892632 4.854498 4.166805 7 N 5.593436 5.942253 3.870262 2.772735 1.976623 8 N 5.646325 6.169953 2.860618 2.971602 2.557201 9 N 2.567058 5.629360 5.370500 4.193792 5.144616 10 N 9.353083 11.726881 12.336979 11.738507 12.701717 11 C 6.848453 6.469862 4.318198 4.051458 3.210100 12 C 6.916408 6.805927 2.895563 4.280476 3.815597 13 C 4.689024 6.137257 2.741570 2.421638 2.518333 14 C 3.349414 4.911022 2.961328 1.379283 1.911734 15 C 3.676302 3.695361 2.420390 2.480407 2.912638 16 C 3.535451 2.338431 3.597204 2.803582 3.117891 17 C 4.640595 1.341720 3.985145 4.127925 4.330761 18 C 5.572508 2.407076 3.566864 5.045604 5.289915 19 C 5.773594 3.572267 2.345816 4.840818 5.066476 20 C 5.094734 4.064137 1.349371 3.786447 4.022641 21 C 2.868098 4.864871 3.266483 2.399522 3.204056 22 C 1.743763 5.002229 4.688280 2.898306 3.849885 23 C 1.714104 5.961004 7.070973 4.494003 5.399119 24 C 2.543286 6.134659 6.683563 4.928245 5.885723 25 C 3.989037 7.159419 7.746102 6.384390 7.345325 26 C 4.700850 8.043332 9.080910 7.345664 8.292886 27 C 6.077106 9.128039 10.132392 8.680935 9.635018 28 C 6.764079 9.418936 10.026151 9.153874 10.116781 29 C 6.302154 8.688289 8.843681 8.413748 9.367720 30 C 4.985763 7.541275 7.623092 7.028302 7.981107 31 C 8.197649 10.681043 11.290892 10.584886 11.548035 32 H 7.360793 6.717671 5.275522 4.631329 3.697181 33 H 7.418276 7.314761 2.687949 4.966168 4.656105 34 H 2.936132 2.588815 4.474386 2.435614 2.755845 35 H 6.185914 2.680737 4.498896 6.012700 6.307549 36 H 3.745442 5.610558 3.080398 3.329106 4.065248 37 H 2.444487 6.546527 8.100849 5.261265 6.108586 38 H 4.422123 8.058730 9.409066 7.195814 8.110536 39 H 6.774934 9.894547 11.146079 9.473131 10.414472 40 H 7.129970 9.164894 8.994829 9.036104 9.973185 41 H 4.922917 7.118165 6.701632 6.583917 7.509727 42 H 5.271667 6.514894 2.260440 3.356464 3.553949 43 H 4.716593 6.957901 3.798358 2.586866 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183112 6.614694 6.142388 0.000000 10 N 15.681849 14.229941 13.668330 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812653 15.414424 12 C 1.322134 2.198687 1.341038 7.191101 14.596190 13 C 3.609407 2.432116 1.454894 4.900135 12.347581 14 C 4.488317 2.865573 2.438042 3.775604 11.377515 15 C 4.917378 3.695346 3.265282 3.602111 10.981482 16 C 5.557663 4.185542 4.194385 4.011329 11.117107 17 C 6.127729 5.116498 5.115264 4.810141 11.356250 18 C 6.369719 5.772515 5.471322 5.080359 11.223474 19 C 5.583390 5.244822 4.673856 5.042136 11.453275 20 C 4.690075 4.166730 3.464501 4.533705 11.497183 21 C 5.776257 4.323721 3.754440 2.409988 9.955400 22 C 7.085745 5.389728 5.042056 1.300423 8.874952 23 C 9.194672 7.251690 7.177712 2.308151 7.766237 24 C 9.302222 7.562098 7.250004 1.377838 6.863457 25 C 10.629264 8.974495 8.577375 2.459842 5.388398 26 C 11.808566 10.035756 9.744064 3.742495 4.831460 27 C 13.042868 11.337627 10.979436 4.880769 3.508986 28 C 13.214205 11.682647 11.180512 5.072719 2.596001 29 C 12.182189 10.795950 10.189906 4.225581 3.509296 30 C 10.854226 9.421487 8.848561 2.839408 4.832774 31 C 14.575599 13.091303 12.553177 6.477195 1.158007 32 H 2.151684 2.100877 3.128955 8.566356 16.170873 33 H 2.152953 3.226296 2.128883 7.333707 14.511341 34 H 5.897087 4.202790 4.476227 4.100091 11.196686 35 H 7.409077 6.856489 6.551596 5.490623 10.939549 36 H 6.017325 4.869782 4.028289 2.569649 9.721756 37 H 10.054432 8.029097 8.069646 3.351580 7.731209 38 H 11.850276 9.949200 9.793016 4.098194 5.634811 39 H 13.955202 12.178217 11.885053 5.846543 3.488493 40 H 12.501439 11.272601 10.566422 4.859347 3.489096 41 H 10.075213 8.793107 8.119289 2.464846 5.650918 42 H 3.931895 3.305289 2.070069 4.944833 12.131403 43 H 4.146465 2.795827 2.086341 5.124159 12.451027 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059176 3.622719 1.516470 0.000000 15 C 4.633006 4.123473 2.682265 1.560292 0.000000 16 C 5.030232 5.058310 3.891180 2.586489 1.481837 17 C 5.725673 5.740964 4.981284 3.820166 2.454485 18 C 6.271926 5.857475 5.295032 4.365229 2.817961 19 C 5.713430 4.910278 4.480469 3.866198 2.422313 20 C 4.787931 3.853585 3.152907 2.665627 1.472106 21 C 5.473347 4.790329 2.596711 1.470018 1.577047 22 C 6.611660 6.176018 3.880869 2.616200 2.672093 23 C 8.507381 8.406294 6.081964 4.784121 4.869898 24 C 8.798347 8.378461 6.035665 4.829426 4.724480 25 C 10.197677 9.648481 7.314663 6.184706 5.966067 26 C 11.283476 10.872648 8.496876 7.330656 7.183672 27 C 12.575689 12.064537 9.701548 8.582122 8.362324 28 C 12.883254 12.165423 9.875695 8.846308 8.508215 29 C 11.955067 11.094483 8.888439 7.933226 7.519088 30 C 10.589720 9.789781 7.559234 6.561980 6.185621 31 C 14.282468 13.504303 11.238035 10.244412 9.870446 32 H 1.080343 3.137247 4.463871 4.874698 5.396120 33 H 3.152567 1.080367 2.872638 4.071173 4.444114 34 H 5.140149 5.498975 4.171112 2.766754 2.224459 35 H 7.335194 6.905247 6.325664 5.357362 3.799884 36 H 5.941485 4.880474 2.758632 2.181824 2.210455 37 H 9.280166 9.329305 7.023673 5.723074 5.842971 38 H 11.212148 10.989020 8.597775 7.384349 7.353472 39 H 13.429303 13.006070 10.618839 9.477109 9.300751 40 H 12.384469 11.373735 9.273018 8.416193 7.922946 41 H 9.912751 8.976105 6.844048 5.936531 5.481792 42 H 4.144965 2.665425 1.087058 2.177444 2.910829 43 H 3.901384 3.166777 1.093344 2.117368 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635818 3.734201 4.061906 3.636024 2.650331 22 C 3.089244 4.138352 4.658945 4.589421 3.875575 23 C 4.716432 5.575375 6.319393 6.622350 6.135451 24 C 4.823197 5.569103 6.005597 6.185493 5.771749 25 C 6.079748 6.650928 6.899415 7.103512 6.838573 26 C 7.148043 7.703121 8.065580 8.383377 8.141238 27 C 8.356031 8.808041 9.037432 9.355227 9.204712 28 C 8.637505 8.994223 8.997902 9.221505 9.153000 29 C 7.788361 8.122681 7.979146 8.084443 8.025667 30 C 6.477154 6.911370 6.863715 6.943158 6.785733 31 C 10.003733 10.288697 10.209122 10.436958 10.436800 32 H 5.549818 6.165056 6.837406 6.435409 5.622482 33 H 5.552812 6.155675 6.029541 4.912425 3.901309 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303889 2.190822 1.088551 2.162304 3.331275 36 H 3.477958 4.390086 4.380177 3.704261 2.727366 37 H 5.537901 6.339848 7.173463 7.582876 7.140241 38 H 7.195735 7.822049 8.368116 8.753374 8.450723 39 H 9.216290 9.667201 9.968746 10.346764 10.198930 40 H 8.288006 8.536813 8.212791 8.232663 8.247332 41 H 5.933052 6.345986 6.148416 6.087889 5.927078 42 H 4.315277 5.254619 5.273157 4.257594 2.956525 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100125 4.722895 3.020646 2.507200 1.401372 27 C 7.285096 5.974888 4.404462 3.778445 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126963 4.131831 3.774140 2.485891 1.400733 31 C 8.831632 7.726843 6.621237 5.705456 4.230391 32 H 6.299051 7.326558 9.052284 9.464420 10.893405 33 H 5.004853 6.456657 8.791250 8.601196 9.775390 34 H 2.959504 3.056479 4.259506 4.668553 6.013050 35 H 4.878540 5.282692 6.697698 6.297018 7.005612 36 H 1.085497 2.132422 4.487384 3.914015 4.948112 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296692 4.842545 2.719398 2.734984 2.162687 39 H 8.230266 6.869668 5.065781 4.654205 3.406305 40 H 6.950390 6.155807 5.898615 4.635087 3.406622 41 H 4.470037 3.733608 4.042141 2.677023 2.147235 42 H 2.751393 4.143566 6.477294 6.201108 7.347432 43 H 3.086804 4.116139 6.092359 6.138960 7.417148 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721645 2.455560 1.437995 2.455527 3.722664 32 H 11.916707 13.236421 13.617311 12.743327 11.368016 33 H 11.057360 12.179752 12.161531 11.017329 9.768092 34 H 6.935145 8.214451 8.668332 7.962427 6.634570 35 H 8.116793 8.972500 8.855156 7.858272 6.870045 36 H 6.270273 7.334729 7.315598 6.227762 4.936396 37 H 2.909415 4.244466 5.283011 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611609 9.726758 9.747632 8.659237 7.390359 43 H 8.515367 9.731500 9.979257 9.069462 7.753359 31 32 33 34 35 31 C 0.000000 32 H 15.030006 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064601 5.530125 6.128874 0.000000 35 H 9.980167 7.868234 7.020492 4.186041 0.000000 36 H 8.634867 6.864896 4.859384 3.970495 5.126496 37 H 6.625236 9.746607 9.768506 4.953098 7.493760 38 H 4.586467 11.771425 11.271283 6.822024 8.480732 39 H 2.674091 14.050118 13.159995 8.993981 9.884947 40 H 2.674128 13.217746 11.199101 8.582397 8.028792 41 H 4.600057 10.739612 8.883711 6.241561 6.196551 42 H 11.056275 5.194190 2.568073 4.799456 6.245797 43 H 11.341588 4.809063 3.515614 4.756482 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622036 2.243453 0.000000 39 H 8.335068 4.695106 2.459674 0.000000 40 H 6.548269 6.336517 4.959113 4.301787 0.000000 41 H 4.130381 4.790751 4.296397 4.958220 2.482534 42 H 2.486078 7.483299 8.843466 10.696013 8.924201 43 H 3.240742 6.969151 8.548270 10.602514 9.506648 41 42 43 41 H 0.000000 42 H 6.570483 0.000000 43 H 7.122574 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276233 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2489899826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000073 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2684 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000147 -0.000000221 -0.000001057 2 9 -0.000000128 0.000001395 -0.000000002 3 9 -0.000000023 0.000001241 0.000001085 4 8 -0.000000082 0.000001052 -0.000001004 5 1 0.000000046 0.000001257 -0.000000921 6 7 0.000000168 0.000002571 -0.000000211 7 7 0.000000086 0.000002122 -0.000000732 8 7 -0.000000172 0.000001767 -0.000000335 9 7 0.000000065 -0.000000867 -0.000000173 10 7 -0.000000164 -0.000003909 0.000000665 11 6 -0.000000008 0.000002277 -0.000000309 12 6 0.000000354 0.000001988 0.000000708 13 6 -0.000000025 0.000001002 0.000000032 14 6 0.000000140 0.000000547 -0.000000479 15 6 0.000000263 0.000000895 0.000000467 16 6 -0.000000087 0.000001152 -0.000000067 17 6 0.000000400 0.000001460 0.000000359 18 6 0.000000072 0.000001103 0.000000977 19 6 0.000000215 0.000001320 0.000001054 20 6 0.000000388 0.000001355 0.000000681 21 6 -0.000000245 0.000000281 0.000000058 22 6 0.000000084 0.000000049 -0.000000201 23 6 -0.000000113 -0.000000801 -0.000001036 24 6 -0.000000149 -0.000001111 -0.000000385 25 6 -0.000000128 -0.000001608 -0.000000074 26 6 -0.000000131 -0.000002100 -0.000000719 27 6 -0.000000189 -0.000002455 -0.000000187 28 6 -0.000000165 -0.000003012 0.000000159 29 6 -0.000000134 -0.000002299 0.000000871 30 6 -0.000000071 -0.000002081 0.000000347 31 6 -0.000000193 -0.000003216 0.000000807 32 1 0.000000150 0.000002963 -0.000000899 33 1 0.000000134 0.000002052 0.000000686 34 1 0.000000049 0.000001049 -0.000000592 35 1 0.000000241 0.000001263 0.000001291 36 1 0.000000047 0.000000025 0.000000378 37 1 -0.000000188 -0.000001105 -0.000001401 38 1 -0.000000208 -0.000002009 -0.000000990 39 1 -0.000000215 -0.000003020 -0.000000599 40 1 -0.000000085 -0.000002513 0.000001154 41 1 -0.000000044 -0.000001459 0.000000726 42 1 0.000000056 0.000000845 0.000000342 43 1 0.000000137 0.000000755 -0.000000475 ------------------------------------------------------------------- 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 0.000000274 RMS 0.000000065 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 23 24 25 26 27 28 29 30 32 DE= -5.18D-11 DEPred=-2.41D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.61D-04 DXMaxT set to 3.19D-01 ITU= 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00008 0.00164 0.00256 0.00769 0.00922 Eigenvalues --- 0.01304 0.01448 0.01500 0.01629 0.01768 Eigenvalues --- 0.01790 0.01863 0.01878 0.02037 0.02074 Eigenvalues --- 0.02095 0.02110 0.02144 0.02150 0.02180 Eigenvalues --- 0.02182 0.02205 0.02208 0.02215 0.02371 Eigenvalues --- 0.02417 0.02470 0.02520 0.02539 0.02604 Eigenvalues --- 0.02967 0.03291 0.04351 0.04863 0.05664 Eigenvalues --- 0.05814 0.06046 0.06626 0.06713 0.06987 Eigenvalues --- 0.07786 0.08614 0.09204 0.09930 0.12394 Eigenvalues --- 0.13051 0.14803 0.15753 0.15869 0.15975 Eigenvalues --- 0.15997 0.16001 0.16006 0.16026 0.16093 Eigenvalues --- 0.16419 0.17017 0.17944 0.19242 0.21088 Eigenvalues --- 0.22017 0.22452 0.22758 0.22891 0.23856 Eigenvalues --- 0.23937 0.24277 0.24462 0.24613 0.24999 Eigenvalues --- 0.25330 0.25571 0.26085 0.28034 0.28827 Eigenvalues --- 0.29958 0.29986 0.31209 0.32384 0.33005 Eigenvalues --- 0.33302 0.33759 0.34392 0.34951 0.34990 Eigenvalues --- 0.35040 0.35244 0.35287 0.35385 0.35402 Eigenvalues --- 0.35432 0.35459 0.35575 0.35693 0.35947 Eigenvalues --- 0.36041 0.36846 0.39807 0.40329 0.42043 Eigenvalues --- 0.42514 0.44122 0.45683 0.45772 0.46590 Eigenvalues --- 0.46618 0.47845 0.48614 0.49637 0.50578 Eigenvalues --- 0.50621 0.50948 0.52101 0.52221 0.53775 Eigenvalues --- 0.55141 0.56280 0.57104 0.58568 0.61523 Eigenvalues --- 0.64577 0.68002 1.29813 Eigenvalue 1 is 8.23D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49512 0.48954 0.47577 0.47019 -0.08887 D78 D75 D77 D80 D79 1 -0.08517 -0.08461 -0.08091 -0.08055 -0.07629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.88234412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08951 0.91049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29523 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 -0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 0.00000 -0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 -0.00000 0.00000 -0.00000 2.54305 R30 2.05706 0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 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D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.292679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636906 5.304884 7.292631 2 9 0 -1.112315 7.928942 3.839624 3 9 0 3.889910 9.619466 3.879532 4 8 0 3.111910 5.625452 4.902899 5 1 0 3.255979 5.387752 3.965293 6 7 0 5.261639 7.451521 0.951912 7 7 0 4.353231 6.048879 2.459971 8 7 0 4.952818 7.085672 3.083768 9 7 0 2.052646 7.543062 8.479017 10 7 0 -0.385734 9.409313 15.450004 11 6 0 4.561668 6.314313 1.182954 12 6 0 5.485901 7.911099 2.171147 13 6 0 4.938239 7.172778 4.535979 14 6 0 3.537417 6.927706 5.062589 15 6 0 2.418968 8.006991 4.925737 16 6 0 1.062363 7.512973 4.591955 17 6 0 0.117063 8.365573 4.152984 18 6 0 0.347525 9.796702 4.257188 19 6 0 1.635699 10.182259 4.203035 20 6 0 2.660503 9.346054 4.363893 21 6 0 3.072431 7.578961 6.295719 22 6 0 2.291765 6.919471 7.363195 23 6 0 1.000773 5.525858 8.868911 24 6 0 1.320359 6.766159 9.350003 25 6 0 0.952474 7.318227 10.667600 26 6 0 0.308959 6.531140 11.632082 27 6 0 -0.038565 7.064128 12.863005 28 6 0 0.260160 8.402503 13.146012 29 6 0 0.906645 9.198297 12.194181 30 6 0 1.248472 8.654644 10.964967 31 6 0 -0.097635 8.960179 14.422260 32 1 0 4.195771 5.665616 0.400360 33 1 0 6.012013 8.816003 2.438631 34 1 0 0.832094 6.462167 4.717007 35 1 0 -0.482289 10.433355 4.558890 36 1 0 3.700071 8.372156 6.689692 37 1 0 0.433114 4.738988 9.343525 38 1 0 0.080503 5.490868 11.427626 39 1 0 -0.536003 6.451613 13.606362 40 1 0 1.135916 10.233595 12.420328 41 1 0 1.748692 9.261449 10.219781 42 1 0 5.324495 8.148075 4.821105 43 1 0 5.582448 6.391160 4.947645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134896 0.000000 3 F 5.944820 5.280314 0.000000 4 O 2.826521 4.927545 4.195797 0.000000 5 H 3.701276 5.055238 4.279793 0.977938 0.000000 6 N 7.612585 7.013851 3.892633 4.854499 4.166806 7 N 5.593438 5.942244 3.870260 2.772735 1.976624 8 N 5.646326 6.169948 2.860617 2.971602 2.557201 9 N 2.567058 5.629374 5.370498 4.193792 5.144616 10 N 9.353082 11.726907 12.336981 11.738507 12.701717 11 C 6.848455 6.469854 4.318198 4.051459 3.210101 12 C 6.916409 6.805923 2.895563 4.280476 3.815598 13 C 4.689025 6.137255 2.741569 2.421637 2.518333 14 C 3.349415 4.911021 2.961325 1.379284 1.911734 15 C 3.676301 3.695362 2.420390 2.480407 2.912636 16 C 3.535450 2.338431 3.597204 2.803580 3.117887 17 C 4.640595 1.341720 3.985146 4.127923 4.330755 18 C 5.572508 2.407077 3.566865 5.045602 5.289910 19 C 5.773594 3.572267 2.345816 4.840816 5.066471 20 C 5.094733 4.064138 1.349371 3.786446 4.022639 21 C 2.868099 4.864873 3.266480 2.399522 3.204056 22 C 1.743763 5.002235 4.688278 2.898307 3.849885 23 C 1.714104 5.961014 7.070971 4.494004 5.399120 24 C 2.543286 6.134676 6.683562 4.928245 5.885723 25 C 3.989037 7.159441 7.746102 6.384390 7.345325 26 C 4.700849 8.043399 9.080914 7.345659 8.292884 27 C 6.077105 9.128102 10.132396 8.680932 9.635016 28 C 6.764077 9.418960 10.026152 9.153874 10.116781 29 C 6.302153 8.688273 8.843677 8.413751 9.367722 30 C 4.985762 7.541252 7.623087 7.028306 7.981110 31 C 8.197647 10.681068 11.290893 10.584887 11.548036 32 H 7.360796 6.717660 5.275522 4.631331 3.697183 33 H 7.418277 7.314760 2.687950 4.966168 4.656106 34 H 2.936131 2.588814 4.474387 2.435613 2.755841 35 H 6.185914 2.680740 4.498896 6.012698 6.307544 36 H 3.745443 5.610560 3.080392 3.329106 4.065247 37 H 2.444488 6.546533 8.100847 5.261267 6.108588 38 H 4.422122 8.058834 9.409071 7.195805 8.110530 39 H 6.774933 9.894636 11.146085 9.473125 10.414468 40 H 7.129969 9.164849 8.994823 9.036110 9.973189 41 H 4.922917 7.118100 6.701622 6.583925 7.509731 42 H 5.271668 6.514895 2.260440 3.356464 3.553949 43 H 4.716594 6.957898 3.798357 2.586865 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183112 6.614694 6.142387 0.000000 10 N 15.681850 14.229942 13.668329 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812653 15.414426 12 C 1.322135 2.198687 1.341038 7.191099 14.596190 13 C 3.609407 2.432117 1.454894 4.900133 12.347579 14 C 4.488317 2.865573 2.438041 3.775604 11.377516 15 C 4.917378 3.695344 3.265282 3.602114 10.981487 16 C 5.557662 4.185538 4.194383 4.011336 11.117119 17 C 6.127725 5.116491 5.115260 4.810153 11.356270 18 C 6.369713 5.772507 5.471318 5.080372 11.223497 19 C 5.583384 5.244814 4.673851 5.042145 11.453294 20 C 4.690072 4.166726 3.464499 4.533709 11.497192 21 C 5.776257 4.323721 3.754440 2.409988 9.955402 22 C 7.085745 5.389729 5.042055 1.300423 8.874953 23 C 9.194674 7.251691 7.177712 2.308151 7.766235 24 C 9.302222 7.562098 7.250003 1.377838 6.863456 25 C 10.629264 8.974495 8.577374 2.459842 5.388397 26 C 11.808563 10.035752 9.744055 3.742492 4.831460 27 C 13.042866 11.337623 10.979428 4.880767 3.508986 28 C 13.214206 11.682647 11.180511 5.072720 2.596001 29 C 12.182192 10.795954 10.189913 4.225584 3.509295 30 C 10.854229 9.421491 8.848568 2.839412 4.832774 31 C 14.575601 13.091303 12.553177 6.477196 1.158007 32 H 2.151684 2.100877 3.128955 8.566358 16.170876 33 H 2.152953 3.226296 2.128883 7.333705 14.511341 34 H 5.897087 4.202787 4.476225 4.100097 11.196696 35 H 7.409071 6.856481 6.551591 5.490636 10.939577 36 H 6.017323 4.869781 4.028288 2.569648 9.721757 37 H 10.054435 8.029100 8.069647 3.351580 7.731204 38 H 11.850271 9.949191 9.792998 4.098188 5.634812 39 H 13.955199 12.178211 11.885040 5.846540 3.488493 40 H 12.501444 11.272607 10.566434 4.859352 3.489096 41 H 10.075218 8.793115 8.119304 2.464853 5.650918 42 H 3.931895 3.305289 2.070069 4.944831 12.131402 43 H 4.146464 2.795828 2.086341 5.124156 12.451023 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059176 3.622718 1.516470 0.000000 15 C 4.633006 4.123473 2.682265 1.560292 0.000000 16 C 5.030229 5.058310 3.891180 2.586489 1.481837 17 C 5.725666 5.740962 4.981283 3.820166 2.454485 18 C 6.271917 5.857472 5.295032 4.365229 2.817961 19 C 5.713422 4.910274 4.480469 3.866197 2.422313 20 C 4.787928 3.853583 3.152907 2.665626 1.472106 21 C 5.473347 4.790328 2.596711 1.470019 1.577046 22 C 6.611661 6.176017 3.880869 2.616201 2.672094 23 C 8.507383 8.406294 6.081964 4.784122 4.869899 24 C 8.798348 8.378460 6.035662 4.829426 4.724483 25 C 10.197678 9.648480 7.314660 6.184706 5.966071 26 C 11.283476 10.872640 8.496859 7.330651 7.183686 27 C 12.575689 12.064531 9.701533 8.582118 8.362338 28 C 12.883255 12.165422 9.875693 8.846308 8.508220 29 C 11.955069 11.094488 8.888449 7.933230 7.519083 30 C 10.589721 9.789787 7.559246 6.561985 6.185614 31 C 14.282470 13.504303 11.238033 10.244412 9.870452 32 H 1.080344 3.137247 4.463871 4.874698 5.396119 33 H 3.152567 1.080367 2.872637 4.071172 4.444116 34 H 5.140147 5.498975 4.171111 2.766754 2.224459 35 H 7.335186 6.905243 6.325663 5.357362 3.799883 36 H 5.941484 4.880472 2.758632 2.181824 2.210454 37 H 9.280169 9.329306 7.023673 5.723076 5.842971 38 H 11.212146 10.989005 8.597745 7.384338 7.353493 39 H 13.429303 13.006059 10.618816 9.477103 9.300770 40 H 12.384472 11.373745 9.273038 8.416201 7.922935 41 H 9.912754 8.976117 6.844075 5.936541 5.481773 42 H 4.144965 2.665424 1.087058 2.177444 2.910831 43 H 3.901384 3.166776 1.093344 2.117368 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636026 2.650331 22 C 3.089247 4.138357 4.658950 4.589425 3.875576 23 C 4.716436 5.575383 6.319401 6.622356 6.135453 24 C 4.823206 5.569116 6.005611 6.185503 5.771753 25 C 6.079759 6.650945 6.899434 7.103526 6.838579 26 C 7.148077 7.703173 8.065634 8.383415 8.141257 27 C 8.356062 8.808090 9.037484 9.355265 9.204730 28 C 8.637516 8.994243 8.997923 9.221522 9.153008 29 C 7.788351 8.122667 7.979133 8.084436 8.025663 30 C 6.477139 6.911351 6.863695 6.943146 6.785725 31 C 10.003744 10.288717 10.209145 10.436977 10.436809 32 H 5.549814 6.165048 6.837397 6.435400 5.622479 33 H 5.552812 6.155674 6.029540 4.912423 3.901309 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704263 2.727365 37 H 5.537903 6.339853 7.173467 7.582879 7.140242 38 H 7.195788 7.822129 8.368195 8.753428 8.450750 39 H 9.216334 9.667270 9.968817 10.346815 10.198955 40 H 8.287981 8.536777 8.212753 8.232638 8.247318 41 H 5.933013 6.345930 6.148356 6.087847 5.927055 42 H 4.315279 5.254621 5.273159 4.257597 2.956527 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722892 3.020647 2.507200 1.401372 27 C 7.285094 5.974887 4.404462 3.778445 2.422092 28 C 7.450745 6.306169 5.207416 4.267473 2.792396 29 C 6.488816 5.518154 4.955107 3.765077 2.422233 30 C 5.126968 4.131833 3.774136 2.485891 1.400732 31 C 8.831633 7.726844 6.621234 5.705456 4.230391 32 H 6.299051 7.326559 9.052287 9.464423 10.893407 33 H 5.004852 6.456656 8.791250 8.601194 9.775387 34 H 2.959505 3.056482 4.259511 4.668561 6.013060 35 H 4.878542 5.282697 6.697707 6.297033 7.005634 36 H 1.085497 2.132423 4.487384 3.914014 4.948112 37 H 4.931588 3.482929 1.080121 2.212842 2.945400 38 H 6.296684 4.842539 2.719402 2.734983 2.162687 39 H 8.230262 6.869665 5.065782 4.654204 3.406304 40 H 6.950396 6.155810 5.898611 4.635087 3.406622 41 H 4.470046 3.733613 4.042137 2.677024 2.147235 42 H 2.751394 4.143566 6.477293 6.201105 7.347429 43 H 3.086805 4.116138 6.092358 6.138956 7.417142 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916712 13.236426 13.617314 12.743328 11.368016 33 H 11.057349 12.179743 12.161530 11.017336 9.768099 34 H 6.935177 8.214480 8.668341 7.962417 6.634556 35 H 8.116859 8.972564 8.855182 7.858254 6.870019 36 H 6.270263 7.334721 7.315598 6.227771 4.936407 37 H 2.909418 4.244466 5.283006 5.313746 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611590 9.726742 9.747630 8.659250 7.390373 43 H 8.515338 9.731475 9.979252 9.069478 7.753378 31 32 33 34 35 31 C 0.000000 32 H 15.030009 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064611 5.530123 6.128875 0.000000 35 H 9.980194 7.868225 7.020491 4.186041 0.000000 36 H 8.634868 6.864895 4.859382 3.970495 5.126498 37 H 6.625232 9.746612 9.768507 4.953100 7.493765 38 H 4.586467 11.771430 11.271263 6.822076 8.480828 39 H 2.674091 14.050124 13.159980 8.994022 9.885034 40 H 2.674128 13.217745 11.199115 8.582373 8.028742 41 H 4.600056 10.739611 8.883728 6.241526 6.196476 42 H 11.056273 5.194191 2.568072 4.799457 6.245799 43 H 11.341584 4.809064 3.515613 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622017 2.243465 0.000000 39 H 8.335055 4.695109 2.459675 0.000000 40 H 6.548285 6.336509 4.959113 4.301787 0.000000 41 H 4.130405 4.790743 4.296397 4.958220 2.482533 42 H 2.486078 7.483299 8.843433 10.695988 8.924224 43 H 3.240744 6.969152 8.548221 10.602476 9.506680 41 42 43 41 H 0.000000 42 H 6.570515 0.000000 43 H 7.122616 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276232 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487765417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000054 0.000039 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2233 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2299 1470. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000132 -0.000000201 -0.000001089 2 9 0.000000097 0.000001551 0.000000082 3 9 0.000000216 0.000001368 0.000000965 4 8 -0.000000025 0.000001143 -0.000000804 5 1 0.000000072 0.000001220 -0.000001022 6 7 0.000000237 0.000002709 -0.000000019 7 7 0.000000065 0.000001939 -0.000000648 8 7 -0.000000138 0.000001821 -0.000000186 9 7 0.000000076 -0.000000783 -0.000000156 10 7 -0.000000164 -0.000003864 0.000000707 11 6 0.000000101 0.000002513 -0.000000300 12 6 0.000000313 0.000001877 0.000000191 13 6 0.000000052 0.000001012 -0.000000059 14 6 -0.000000177 0.000000218 -0.000000333 15 6 0.000000456 0.000001228 0.000000267 16 6 -0.000000007 0.000001130 -0.000000045 17 6 0.000000114 0.000001264 0.000000302 18 6 0.000000095 0.000001171 0.000000930 19 6 0.000000310 0.000001522 0.000001162 20 6 -0.000000067 0.000000955 0.000000841 21 6 -0.000000167 0.000000292 -0.000000137 22 6 0.000000053 -0.000000030 -0.000000121 23 6 -0.000000108 -0.000000933 -0.000001104 24 6 -0.000000149 -0.000001068 -0.000000365 25 6 -0.000000140 -0.000001659 -0.000000142 26 6 -0.000000183 -0.000002129 -0.000000620 27 6 -0.000000225 -0.000002572 -0.000000259 28 6 -0.000000161 -0.000002886 0.000000287 29 6 -0.000000075 -0.000002371 0.000000725 30 6 -0.000000043 -0.000001910 0.000000431 31 6 -0.000000203 -0.000003318 0.000000722 32 1 0.000000122 0.000002957 -0.000000844 33 1 0.000000116 0.000001981 0.000000688 34 1 0.000000036 0.000001062 -0.000000575 35 1 0.000000182 0.000001203 0.000001255 36 1 0.000000024 0.000000006 0.000000461 37 1 -0.000000181 -0.000001058 -0.000001369 38 1 -0.000000214 -0.000001987 -0.000001008 39 1 -0.000000239 -0.000002991 -0.000000598 40 1 -0.000000061 -0.000002503 0.000001190 41 1 -0.000000017 -0.000001502 0.000000728 42 1 0.000000046 0.000000853 0.000000344 43 1 0.000000092 0.000000773 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003864 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000050 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 23 24 25 26 27 28 29 30 33 DE= 1.36D-12 DEPred=-2.29D-11 R=-5.95D-02 Trust test=-5.95D-02 RLast= 1.41D-04 DXMaxT set to 1.60D-01 ITU= -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00016 0.00129 0.00267 0.00821 0.00873 Eigenvalues --- 0.01257 0.01427 0.01462 0.01631 0.01765 Eigenvalues --- 0.01790 0.01859 0.01879 0.02010 0.02075 Eigenvalues --- 0.02095 0.02100 0.02144 0.02152 0.02179 Eigenvalues --- 0.02182 0.02204 0.02208 0.02215 0.02363 Eigenvalues --- 0.02403 0.02448 0.02518 0.02535 0.02606 Eigenvalues --- 0.02946 0.03268 0.04409 0.04927 0.05683 Eigenvalues --- 0.05809 0.05860 0.06616 0.06714 0.07000 Eigenvalues --- 0.07963 0.08590 0.09209 0.10068 0.12501 Eigenvalues --- 0.13060 0.14762 0.15473 0.15860 0.15984 Eigenvalues --- 0.15998 0.16005 0.16007 0.16042 0.16098 Eigenvalues --- 0.16335 0.16905 0.17911 0.19435 0.20982 Eigenvalues --- 0.22010 0.22275 0.22763 0.22902 0.23838 Eigenvalues --- 0.23940 0.24304 0.24459 0.24563 0.25003 Eigenvalues --- 0.25304 0.25610 0.26098 0.28063 0.28590 Eigenvalues --- 0.29881 0.30165 0.31047 0.32089 0.32794 Eigenvalues --- 0.33339 0.33786 0.34429 0.34859 0.34989 Eigenvalues --- 0.35059 0.35241 0.35292 0.35326 0.35400 Eigenvalues --- 0.35433 0.35472 0.35570 0.35671 0.35944 Eigenvalues --- 0.36048 0.36477 0.38884 0.40296 0.41965 Eigenvalues --- 0.42518 0.43896 0.45773 0.45883 0.46560 Eigenvalues --- 0.46748 0.47841 0.48358 0.49068 0.50561 Eigenvalues --- 0.50879 0.51124 0.51953 0.52266 0.53602 Eigenvalues --- 0.55115 0.56238 0.56934 0.58573 0.61344 Eigenvalues --- 0.64604 0.67925 1.29985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.21047831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70718 0.29282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98019 -0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 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2.11653 A59 2.08744 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 0.00000 0.00000 -0.00000 0.00000 2.10659 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 -0.00000 0.00000 -0.00000 0.00000 2.10237 A66 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 -0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 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-0.86528 D37 2.91711 -0.00000 -0.00000 -0.00000 -0.00001 2.91711 D38 1.61313 0.00000 -0.00000 -0.00000 -0.00000 1.61312 D39 -0.04033 -0.00000 0.00000 0.00000 0.00000 -0.04033 D40 -2.56039 -0.00000 -0.00000 0.00000 0.00000 -2.56039 D41 2.45140 0.00000 0.00000 0.00000 0.00000 2.45140 D42 -0.06865 0.00000 -0.00000 0.00000 0.00000 -0.06865 D43 0.07407 0.00000 -0.00000 0.00000 0.00000 0.07407 D44 2.66883 -0.00000 -0.00000 -0.00000 -0.00000 2.66883 D45 -2.39645 -0.00000 -0.00000 0.00000 -0.00000 -2.39645 D46 0.19831 -0.00000 -0.00000 -0.00000 -0.00000 0.19830 D47 -2.87198 -0.00000 -0.00000 -0.00000 -0.00000 -2.87199 D48 0.28457 -0.00000 -0.00000 -0.00000 -0.00000 0.28457 D49 -0.28301 0.00000 -0.00000 -0.00000 -0.00000 -0.28301 D50 2.87355 0.00000 0.00000 -0.00000 -0.00000 2.87355 D51 2.29676 0.00000 -0.00000 -0.00000 -0.00000 2.29676 D52 -0.82987 0.00000 -0.00000 -0.00000 -0.00000 -0.82987 D53 0.06575 -0.00000 0.00000 0.00000 0.00001 0.06576 D54 3.06845 -0.00000 0.00000 0.00000 0.00000 3.06846 D55 -2.48077 -0.00000 0.00000 0.00000 0.00001 -2.48077 D56 0.52193 0.00000 0.00000 0.00000 0.00000 0.52193 D57 1.23356 0.00000 0.00000 0.00001 0.00001 1.23357 D58 -2.04692 0.00000 0.00000 0.00000 0.00001 -2.04691 D59 -0.20536 -0.00000 0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 -0.00000 0.00000 0.00000 0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02242 0.00000 -0.00000 0.00000 0.00000 -0.02242 D66 2.91692 0.00000 -0.00000 0.00000 0.00000 2.91692 D67 -2.83271 -0.00000 -0.00000 0.00000 -0.00000 -2.83271 D68 0.51038 0.00000 -0.00000 0.00000 0.00000 0.51038 D69 0.50699 -0.00000 -0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 0.00000 -0.00000 0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 0.00000 0.00000 0.00000 -0.27126 D72 2.65368 -0.00000 0.00000 -0.00000 0.00000 2.65368 D73 2.74442 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0.01363 D91 0.00568 0.00000 -0.00000 -0.00000 -0.00000 0.00568 D92 -3.12918 0.00000 -0.00000 0.00000 -0.00000 -3.12918 D93 3.13595 0.00000 0.00000 0.00000 0.00000 3.13595 D94 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13206 -0.00000 0.00000 -0.00000 0.00000 3.13206 D100 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13720 -0.00000 0.00000 -0.00000 0.00000 3.13720 D104 -0.00255 -0.00000 0.00000 -0.00000 0.00000 -0.00255 D105 0.00238 0.00000 -0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.965328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636902 5.304888 7.292627 2 9 0 -1.112323 7.928930 3.839627 3 9 0 3.889895 9.619469 3.879518 4 8 0 3.111913 5.625454 4.902900 5 1 0 3.255990 5.387750 3.965296 6 7 0 5.261652 7.451515 0.951914 7 7 0 4.353243 6.048877 2.459977 8 7 0 4.952820 7.085677 3.083770 9 7 0 2.052644 7.543063 8.479016 10 7 0 -0.385718 9.409310 15.450010 11 6 0 4.561686 6.314304 1.182959 12 6 0 5.485904 7.911101 2.171148 13 6 0 4.938237 7.172789 4.535981 14 6 0 3.537415 6.927710 5.062588 15 6 0 2.418963 8.006991 4.925732 16 6 0 1.062359 7.512968 4.591952 17 6 0 0.117055 8.365565 4.152984 18 6 0 0.347511 9.796695 4.257187 19 6 0 1.635684 10.182256 4.203032 20 6 0 2.660491 9.346054 4.363886 21 6 0 3.072425 7.578966 6.295716 22 6 0 2.291761 6.919475 7.363193 23 6 0 1.000770 5.525860 8.868908 24 6 0 1.320357 6.766160 9.350001 25 6 0 0.952474 7.318227 10.667600 26 6 0 0.308936 6.531147 11.632072 27 6 0 -0.038584 7.064135 12.862997 28 6 0 0.260168 8.402502 13.146015 29 6 0 0.906674 9.198288 12.194192 30 6 0 1.248497 8.654636 10.964977 31 6 0 -0.097623 8.960177 14.422264 32 1 0 4.195797 5.665601 0.400367 33 1 0 6.012009 8.816010 2.438630 34 1 0 0.832094 6.462161 4.717004 35 1 0 -0.482304 10.433345 4.558892 36 1 0 3.700062 8.372163 6.689689 37 1 0 0.433113 4.738989 9.343522 38 1 0 0.080459 5.490882 11.427609 39 1 0 -0.536039 6.451625 13.606348 40 1 0 1.135964 10.233580 12.420348 41 1 0 1.748733 9.261436 10.219797 42 1 0 5.324484 8.148090 4.821105 43 1 0 5.582451 6.391177 4.947652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134885 0.000000 3 F 5.944821 5.280312 0.000000 4 O 2.826521 4.927548 4.195798 0.000000 5 H 3.701276 5.055249 4.279794 0.977938 0.000000 6 N 7.612586 7.013869 3.892635 4.854499 4.166806 7 N 5.593437 5.942259 3.870261 2.772735 1.976623 8 N 5.646326 6.169956 2.860617 2.971602 2.557201 9 N 2.567058 5.629373 5.370506 4.193791 5.144617 10 N 9.353083 11.726912 12.336989 11.738506 12.701718 11 C 6.848455 6.469874 4.318200 4.051458 3.210100 12 C 6.916409 6.805935 2.895565 4.280477 3.815597 13 C 4.689026 6.137258 2.741571 2.421638 2.518332 14 C 3.349414 4.911022 2.961328 1.379283 1.911734 15 C 3.676298 3.695362 2.420391 2.480407 2.912641 16 C 3.535443 2.338431 3.597203 2.803582 3.117895 17 C 4.640586 1.341720 3.985145 4.127925 4.330765 18 C 5.572499 2.407077 3.566864 5.045603 5.289919 19 C 5.773588 3.572267 2.345816 4.840817 5.066478 20 C 5.094731 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864871 3.266485 2.399522 3.204057 22 C 1.743763 5.002230 4.688283 2.898307 3.849886 23 C 1.714104 5.961004 7.070975 4.494003 5.399120 24 C 2.543286 6.134671 6.683568 4.928245 5.885723 25 C 3.989037 7.159438 7.746109 6.384389 7.345325 26 C 4.700850 8.043381 9.080919 7.345660 8.292885 27 C 6.077106 9.128088 10.132402 8.680932 9.635018 28 C 6.764078 9.418963 10.026160 9.153873 10.116782 29 C 6.302153 8.688290 8.843687 8.413749 9.367722 30 C 4.985762 7.541269 7.623097 7.028303 7.981109 31 C 8.197648 10.681072 11.290902 10.584886 11.548036 32 H 7.360796 6.717686 5.275523 4.631330 3.697182 33 H 7.418277 7.314767 2.687950 4.966169 4.656105 34 H 2.936125 2.588814 4.474385 2.435613 2.755848 35 H 6.185904 2.680739 4.498896 6.012699 6.307553 36 H 3.745443 5.610558 3.080401 3.329106 4.065248 37 H 2.444488 6.546523 8.100850 5.261266 6.108588 38 H 4.422124 8.058801 9.409076 7.195808 8.110533 39 H 6.774935 9.894613 11.146091 9.473126 10.414470 40 H 7.129969 9.164877 8.994834 9.036106 9.973188 41 H 4.922916 7.118131 6.701634 6.583921 7.509730 42 H 5.271668 6.514892 2.260440 3.356464 3.553949 43 H 4.716597 6.957902 3.798358 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614695 6.142386 0.000000 10 N 15.681853 14.229941 13.668326 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414428 12 C 1.322134 2.198687 1.341038 7.191101 14.596189 13 C 3.609407 2.432116 1.454894 4.900130 12.347572 14 C 4.488319 2.865573 2.438041 3.775604 11.377514 15 C 4.917384 3.695349 3.265284 3.602116 10.981491 16 C 5.557672 4.185547 4.194387 4.011338 11.117124 17 C 6.127741 5.116504 5.115267 4.810152 11.356275 18 C 6.369731 5.772521 5.471325 5.080371 11.223500 19 C 5.583400 5.244825 4.673857 5.042145 11.453297 20 C 4.690081 4.166732 3.464502 4.533712 11.497197 21 C 5.776260 4.323721 3.754440 2.409988 9.955400 22 C 7.085747 5.389729 5.042055 1.300423 8.874952 23 C 9.194675 7.251691 7.177711 2.308151 7.766237 24 C 9.302224 7.562098 7.250002 1.377838 6.863457 25 C 10.629267 8.974495 8.577372 2.459842 5.388398 26 C 11.808567 10.035753 9.744056 3.742493 4.831460 27 C 13.042870 11.337624 10.979429 4.880768 3.508986 28 C 13.214208 11.682646 11.180509 5.072719 2.596001 29 C 12.182194 10.795952 10.189907 4.225583 3.509296 30 C 10.854231 9.421489 8.848563 2.839410 4.832775 31 C 14.575603 13.091302 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170881 33 H 2.152953 3.226296 2.128883 7.333706 14.511338 34 H 5.897093 4.202793 4.476227 4.100100 11.196703 35 H 7.409091 6.856495 6.551598 5.490633 10.939580 36 H 6.017327 4.869782 4.028288 2.569646 9.721753 37 H 10.054435 8.029099 8.069646 3.351580 7.731208 38 H 11.850275 9.949195 9.793004 4.098190 5.634812 39 H 13.955203 12.178213 11.885042 5.846541 3.488493 40 H 12.501446 11.272604 10.566426 4.859349 3.489096 41 H 10.075220 8.793112 8.119296 2.464850 5.650918 42 H 3.931895 3.305288 2.070069 4.944827 12.131393 43 H 4.146462 2.795827 2.086341 5.124150 12.451011 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622720 1.516470 0.000000 15 C 4.633012 4.123477 2.682264 1.560292 0.000000 16 C 5.030240 5.058316 3.891180 2.586489 1.481837 17 C 5.725685 5.740972 4.981285 3.820166 2.454485 18 C 6.271937 5.857483 5.295032 4.365229 2.817961 19 C 5.713438 4.910284 4.480469 3.866198 2.422313 20 C 4.787937 3.853589 3.152907 2.665627 1.472106 21 C 5.473350 4.790330 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880867 2.616200 2.672094 23 C 8.507384 8.406295 6.081963 4.784121 4.869899 24 C 8.798350 8.378461 6.035660 4.829426 4.724484 25 C 10.197680 9.648481 7.314657 6.184705 5.966073 26 C 11.283478 10.872643 8.496861 7.330652 7.183685 27 C 12.575692 12.064533 9.701533 8.582118 8.362337 28 C 12.883258 12.165422 9.875687 8.846307 8.508223 29 C 11.955071 11.094486 8.888439 7.933227 7.519090 30 C 10.589724 9.789785 7.559235 6.561982 6.185621 31 C 14.282472 13.504303 11.238026 10.244411 9.870455 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071174 4.444117 34 H 5.140155 5.498978 4.171111 2.766753 2.224459 35 H 7.335206 6.905255 6.325663 5.357361 3.799883 36 H 5.941486 4.880474 2.758629 2.181824 2.210455 37 H 9.280168 9.329306 7.023672 5.723075 5.842971 38 H 11.212149 10.989011 8.597753 7.384342 7.353489 39 H 13.429305 13.006063 10.618819 9.477104 9.300768 40 H 12.384474 11.373741 9.273023 8.416197 7.922944 41 H 9.912756 8.976113 6.844059 5.936536 5.481784 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901383 3.166775 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061905 3.636024 2.650332 22 C 3.089246 4.138353 4.658946 4.589422 3.875576 23 C 4.716433 5.575376 6.319394 6.622351 6.135452 24 C 4.823206 5.569113 6.005607 6.185502 5.771755 25 C 6.079761 6.650944 6.899432 7.103525 6.838582 26 C 7.148070 7.703160 8.065619 8.383406 8.141256 27 C 8.356058 8.808080 9.037473 9.355258 9.204730 28 C 8.637521 8.994245 8.997925 9.221524 9.153012 29 C 7.788362 8.122681 7.979147 8.084447 8.025672 30 C 6.477152 6.911365 6.863710 6.943157 6.785734 31 C 10.003750 10.288721 10.209148 10.436979 10.436813 32 H 5.549828 6.165069 6.837420 6.435419 5.622489 33 H 5.552815 6.155680 6.029547 4.912429 3.901312 34 H 1.082984 2.110059 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162304 3.331275 36 H 3.477958 4.390087 4.380177 3.704262 2.727367 37 H 5.537899 6.339845 7.173459 7.582874 7.140241 38 H 7.195774 7.822104 8.368171 8.753412 8.450745 39 H 9.216325 9.667253 9.968799 10.346803 10.198952 40 H 8.287998 8.536800 8.212777 8.232656 8.247330 41 H 5.933033 6.345958 6.148385 6.087869 5.927070 42 H 4.315276 5.254617 5.273155 4.257592 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100122 4.722894 3.020648 2.507200 1.401372 27 C 7.285095 5.974887 4.404463 3.778445 2.422092 28 C 7.450744 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518153 4.955108 3.765077 2.422233 30 C 5.126965 4.131831 3.774137 2.485891 1.400732 31 C 8.831632 7.726843 6.621236 5.705456 4.230391 32 H 6.299054 7.326562 9.052288 9.464425 10.893410 33 H 5.004853 6.456657 8.791250 8.601194 9.775387 34 H 2.959505 3.056482 4.259509 4.668563 6.013063 35 H 4.878538 5.282691 6.697697 6.297027 7.005630 36 H 1.085497 2.132422 4.487383 3.914013 4.948110 37 H 4.931588 3.482929 1.080120 2.212842 2.945401 38 H 6.296688 4.842542 2.719402 2.734984 2.162687 39 H 8.230264 6.869666 5.065783 4.654205 3.406304 40 H 6.950393 6.155808 5.898612 4.635087 3.406622 41 H 4.470042 3.733610 4.042138 2.677023 2.147235 42 H 2.751391 4.143564 6.477291 6.201102 7.347425 43 H 3.086802 4.116136 6.092357 6.138952 7.417136 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916714 13.236428 13.617318 12.743333 11.368021 33 H 11.057352 12.179745 12.161528 11.017331 9.768095 34 H 6.935173 8.214478 8.668347 7.962430 6.634569 35 H 8.116839 8.972548 8.855183 7.858271 6.870036 36 H 6.270265 7.334721 7.315595 6.227765 4.936400 37 H 2.909418 4.244468 5.283009 5.313749 4.315815 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611592 9.726741 9.747623 8.659237 7.390360 43 H 8.515341 9.731474 9.979242 9.069460 7.753361 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064618 5.530132 6.128876 0.000000 35 H 9.980196 7.868249 7.020498 4.186041 0.000000 36 H 8.634865 6.864897 4.859384 3.970496 5.126495 37 H 6.625235 9.746611 9.768507 4.953098 7.493755 38 H 4.586467 11.771432 11.271270 6.822064 8.480796 39 H 2.674091 14.050126 13.159984 8.994016 9.885010 40 H 2.674128 13.217751 11.199108 8.582391 8.028772 41 H 4.600057 10.739616 8.883720 6.241546 6.196510 42 H 11.056265 5.194190 2.568072 4.799454 6.245793 43 H 11.341573 4.809062 3.515612 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622023 2.243463 0.000000 39 H 8.335057 4.695110 2.459674 0.000000 40 H 6.548276 6.336512 4.959113 4.301787 0.000000 41 H 4.130393 4.790746 4.296397 4.958220 2.482534 42 H 2.486074 7.483298 8.843441 10.695991 8.924206 43 H 3.240738 6.969152 8.548233 10.602480 9.506654 41 42 43 41 H 0.000000 42 H 6.570495 0.000000 43 H 7.122590 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484942436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000006 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. 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 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000106 -0.000000201 -0.000001084 2 9 0.000000019 0.000001492 0.000000028 3 9 0.000000038 0.000001278 0.000001079 4 8 -0.000000061 0.000000897 -0.000000885 5 1 0.000000009 0.000001316 -0.000001015 6 7 0.000000132 0.000002589 -0.000000031 7 7 0.000000102 0.000002076 -0.000000612 8 7 -0.000000001 0.000001704 -0.000000260 9 7 -0.000000119 -0.000000798 0.000000002 10 7 -0.000000188 -0.000003878 0.000000703 11 6 0.000000062 0.000002464 -0.000000555 12 6 0.000000242 0.000002008 0.000000501 13 6 0.000000076 0.000000960 -0.000000077 14 6 0.000000152 0.000000754 -0.000000376 15 6 0.000000092 0.000000939 0.000000237 16 6 0.000000076 0.000001067 -0.000000029 17 6 0.000000162 0.000001476 0.000000290 18 6 0.000000126 0.000001132 0.000000989 19 6 0.000000305 0.000001229 0.000001142 20 6 0.000000242 0.000001341 0.000000687 21 6 -0.000000084 0.000000209 0.000000110 22 6 0.000000027 -0.000000162 -0.000000290 23 6 -0.000000117 -0.000000702 -0.000000926 24 6 -0.000000117 -0.000001133 -0.000000363 25 6 -0.000000102 -0.000001682 -0.000000138 26 6 -0.000000074 -0.000002045 -0.000000659 27 6 -0.000000178 -0.000002792 -0.000000337 28 6 -0.000000135 -0.000002908 0.000000167 29 6 -0.000000058 -0.000002292 0.000000595 30 6 -0.000000132 -0.000001964 0.000000398 31 6 -0.000000225 -0.000003193 0.000000901 32 1 0.000000107 0.000002942 -0.000000868 33 1 0.000000151 0.000001934 0.000000655 34 1 0.000000013 0.000001047 -0.000000558 35 1 0.000000175 0.000001252 0.000001258 36 1 0.000000047 0.000000081 0.000000381 37 1 -0.000000185 -0.000001069 -0.000001376 38 1 -0.000000193 -0.000002024 -0.000001007 39 1 -0.000000226 -0.000003004 -0.000000560 40 1 -0.000000098 -0.000002466 0.000001196 41 1 -0.000000074 -0.000001491 0.000000779 42 1 0.000000073 0.000000842 0.000000350 43 1 0.000000041 0.000000775 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003878 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000063 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 23 24 25 26 27 28 29 30 34 DE= 2.27D-11 DEPred=-7.97D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 5.44D-05 DXMaxT set to 7.98D-02 ITU= -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00002 0.00185 0.00249 0.00709 0.00882 Eigenvalues --- 0.01321 0.01438 0.01547 0.01621 0.01778 Eigenvalues --- 0.01792 0.01870 0.01889 0.02036 0.02074 Eigenvalues --- 0.02095 0.02140 0.02145 0.02159 0.02182 Eigenvalues --- 0.02190 0.02205 0.02208 0.02216 0.02374 Eigenvalues --- 0.02426 0.02502 0.02533 0.02562 0.02627 Eigenvalues --- 0.03077 0.03284 0.04447 0.04919 0.05684 Eigenvalues --- 0.05802 0.06051 0.06699 0.06733 0.07063 Eigenvalues --- 0.07753 0.08786 0.09154 0.09777 0.12315 Eigenvalues --- 0.13067 0.14660 0.15821 0.15954 0.15982 Eigenvalues --- 0.15996 0.16003 0.16009 0.16019 0.16092 Eigenvalues --- 0.16556 0.17218 0.17952 0.19287 0.21270 Eigenvalues --- 0.22010 0.22640 0.22769 0.22967 0.23853 Eigenvalues --- 0.23926 0.24339 0.24474 0.24578 0.24998 Eigenvalues --- 0.25443 0.25571 0.26102 0.28005 0.29346 Eigenvalues --- 0.30059 0.30125 0.30949 0.32498 0.33321 Eigenvalues --- 0.33494 0.34158 0.34378 0.34990 0.35042 Eigenvalues --- 0.35071 0.35245 0.35292 0.35389 0.35433 Eigenvalues --- 0.35474 0.35479 0.35592 0.35734 0.35944 Eigenvalues --- 0.36046 0.37574 0.39996 0.41612 0.42497 Eigenvalues --- 0.43504 0.45231 0.45765 0.45853 0.46673 Eigenvalues --- 0.46889 0.47996 0.48340 0.49694 0.50609 Eigenvalues --- 0.50853 0.51129 0.52192 0.52845 0.54573 Eigenvalues --- 0.55091 0.56571 0.58439 0.59508 0.62737 Eigenvalues --- 0.64700 0.68543 1.29912 Eigenvalue 1 is 1.95D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49371 0.48805 0.47446 0.46881 -0.08430 D78 D80 D75 D77 D79 1 -0.08427 -0.08201 -0.07931 -0.07928 -0.07701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.14968197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14278 0.85722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94852 -0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 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2.11653 A59 2.08744 0.00000 0.00000 -0.00000 0.00000 2.08744 A60 2.07921 0.00000 0.00000 -0.00000 0.00000 2.07921 A61 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10659 A62 2.10102 -0.00000 -0.00000 0.00000 -0.00000 2.10102 A63 2.07556 -0.00000 0.00000 -0.00000 0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 0.00000 -0.00000 2.08714 A65 2.10237 0.00000 -0.00000 0.00000 0.00000 2.10237 A66 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A74 2.07822 0.00000 0.00000 -0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 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0.00568 D92 -3.12918 0.00000 0.00000 0.00000 0.00000 -3.12918 D93 3.13595 -0.00000 -0.00000 0.00000 -0.00000 3.13595 D94 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D95 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13837 0.00000 -0.00000 0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 -0.00000 0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13206 0.00000 -0.00000 -0.00000 -0.00000 3.13206 D100 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D103 3.13720 -0.00000 -0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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 0.000011 0.000004 NO Predicted change in Energy=-1.353200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636895 5.304890 7.292626 2 9 0 -1.112319 7.928936 3.839616 3 9 0 3.889902 9.619468 3.879526 4 8 0 3.111908 5.625454 4.902900 5 1 0 3.255985 5.387750 3.965296 6 7 0 5.261652 7.451515 0.951916 7 7 0 4.353238 6.048878 2.459977 8 7 0 4.952819 7.085675 3.083772 9 7 0 2.052643 7.543063 8.479017 10 7 0 -0.385717 9.409307 15.450012 11 6 0 4.561681 6.314307 1.182959 12 6 0 5.485906 7.911098 2.171151 13 6 0 4.938236 7.172784 4.535983 14 6 0 3.537413 6.927708 5.062589 15 6 0 2.418963 8.006993 4.925733 16 6 0 1.062360 7.512972 4.591951 17 6 0 0.117059 8.365570 4.152976 18 6 0 0.347518 9.796700 4.257177 19 6 0 1.635692 10.182259 4.203027 20 6 0 2.660496 9.346054 4.363887 21 6 0 3.072424 7.578965 6.295717 22 6 0 2.291759 6.919475 7.363193 23 6 0 1.000765 5.525862 8.868907 24 6 0 1.320355 6.766160 9.350002 25 6 0 0.952474 7.318227 10.667601 26 6 0 0.308953 6.531141 11.632080 27 6 0 -0.038566 7.064128 12.863005 28 6 0 0.260168 8.402500 13.146017 29 6 0 0.906658 9.198292 12.194187 30 6 0 1.248481 8.654641 10.964972 31 6 0 -0.097622 8.960175 14.422266 32 1 0 4.195789 5.665606 0.400366 33 1 0 6.012015 8.816004 2.438634 34 1 0 0.832092 6.462166 4.717005 35 1 0 -0.482298 10.433352 4.558875 36 1 0 3.700063 8.372160 6.689691 37 1 0 0.433105 4.738992 9.343521 38 1 0 0.080490 5.490872 11.427622 39 1 0 -0.536009 6.451614 13.606361 40 1 0 1.135936 10.233588 12.420338 41 1 0 1.748705 9.261445 10.219787 42 1 0 5.324486 8.148084 4.821108 43 1 0 5.582447 6.391170 4.947653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134888 0.000000 3 F 5.944820 5.280313 0.000000 4 O 2.826520 4.927545 4.195798 0.000000 5 H 3.701276 5.055245 4.279795 0.977938 0.000000 6 N 7.612585 7.013861 3.892636 4.854500 4.166807 7 N 5.593436 5.942250 3.870260 2.772735 1.976623 8 N 5.646326 6.169950 2.860616 2.971603 2.557201 9 N 2.567059 5.629380 5.370503 4.193791 5.144617 10 N 9.353082 11.726924 12.336987 11.738505 12.701717 11 C 6.848454 6.469863 4.318200 4.051459 3.210101 12 C 6.916409 6.805929 2.895566 4.280478 3.815598 13 C 4.689025 6.137255 2.741569 2.421638 2.518332 14 C 3.349413 4.911021 2.961328 1.379283 1.911733 15 C 3.676299 3.695362 2.420390 2.480408 2.912641 16 C 3.535444 2.338431 3.597204 2.803581 3.117893 17 C 4.640589 1.341720 3.985146 4.127923 4.330762 18 C 5.572504 2.407077 3.566864 5.045603 5.289916 19 C 5.773591 3.572267 2.345816 4.840818 5.066477 20 C 5.094731 4.064137 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002235 4.688280 2.898307 3.849886 23 C 1.714104 5.961012 7.070973 4.494003 5.399120 24 C 2.543286 6.134680 6.683565 4.928244 5.885723 25 C 3.989037 7.159449 7.746106 6.384389 7.345325 26 C 4.700850 8.043404 9.080918 7.345659 8.292884 27 C 6.077106 9.128110 10.132400 8.680931 9.635017 28 C 6.764078 9.418974 10.026157 9.153873 10.116781 29 C 6.302153 8.688290 8.843683 8.413749 9.367722 30 C 4.985762 7.541268 7.623093 7.028304 7.981110 31 C 8.197648 10.681084 11.290899 10.584885 11.548036 32 H 7.360795 6.717672 5.275523 4.631330 3.697183 33 H 7.418277 7.314764 2.687952 4.966169 4.656106 34 H 2.936123 2.588814 4.474386 2.435613 2.755848 35 H 6.185911 2.680738 4.498896 6.012700 6.307551 36 H 3.745442 5.610561 3.080397 3.329106 4.065247 37 H 2.444488 6.546529 8.100848 5.261266 6.108588 38 H 4.422124 8.058833 9.409075 7.195805 8.110531 39 H 6.774935 9.894641 11.146090 9.473124 10.414469 40 H 7.129969 9.164871 8.994829 9.036108 9.973189 41 H 4.922916 7.118119 6.701628 6.583923 7.509731 42 H 5.271667 6.514891 2.260438 3.356464 3.553949 43 H 4.716597 6.957900 3.798357 2.586868 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183114 6.614693 6.142385 0.000000 10 N 15.681853 14.229940 13.668326 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812654 15.414427 12 C 1.322134 2.198687 1.341038 7.191100 14.596189 13 C 3.609407 2.432116 1.454894 4.900129 12.347572 14 C 4.488319 2.865572 2.438041 3.775603 11.377514 15 C 4.917383 3.695347 3.265283 3.602117 10.981492 16 C 5.557669 4.185542 4.194384 4.011340 11.117127 17 C 6.127733 5.116495 5.115262 4.810159 11.356284 18 C 6.369721 5.772511 5.471319 5.080380 11.223514 19 C 5.583392 5.244819 4.673853 5.042152 11.453306 20 C 4.690078 4.166728 3.464499 4.533714 11.497199 21 C 5.776259 4.323720 3.754439 2.409988 9.955401 22 C 7.085747 5.389728 5.042054 1.300423 8.874952 23 C 9.194674 7.251690 7.177711 2.308151 7.766236 24 C 9.302224 7.562097 7.250001 1.377838 6.863456 25 C 10.629266 8.974494 8.577371 2.459842 5.388397 26 C 11.808565 10.035751 9.744053 3.742493 4.831460 27 C 13.042869 11.337622 10.979426 4.880767 3.508986 28 C 13.214208 11.682645 11.180508 5.072719 2.596002 29 C 12.182194 10.795952 10.189909 4.225584 3.509296 30 C 10.854231 9.421489 8.848564 2.839411 4.832775 31 C 14.575603 13.091301 12.553173 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170879 33 H 2.152953 3.226296 2.128882 7.333705 14.511338 34 H 5.897093 4.202791 4.476227 4.100100 11.196702 35 H 7.409080 6.856485 6.551593 5.490648 10.939601 36 H 6.017325 4.869780 4.028287 2.569646 9.721754 37 H 10.054435 8.029098 8.069646 3.351580 7.731206 38 H 11.850273 9.949191 9.792999 4.098189 5.634812 39 H 13.955201 12.178210 11.885039 5.846541 3.488493 40 H 12.501446 11.272605 10.566429 4.859350 3.489096 41 H 10.075220 8.793112 8.119300 2.464852 5.650918 42 H 3.931895 3.305288 2.070069 4.944826 12.131393 43 H 4.146462 2.795827 2.086341 5.124150 12.451012 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622720 1.516470 0.000000 15 C 4.633010 4.123477 2.682264 1.560293 0.000000 16 C 5.030236 5.058314 3.891179 2.586489 1.481837 17 C 5.725675 5.740967 4.981283 3.820166 2.454485 18 C 6.271925 5.857477 5.295031 4.365230 2.817961 19 C 5.713430 4.910280 4.480468 3.866199 2.422314 20 C 4.787932 3.853587 3.152907 2.665627 1.472106 21 C 5.473348 4.790329 2.596710 1.470018 1.577046 22 C 6.611662 6.176018 3.880867 2.616200 2.672094 23 C 8.507383 8.406294 6.081962 4.784121 4.869899 24 C 8.798349 8.378460 6.035659 4.829425 4.724485 25 C 10.197679 9.648480 7.314656 6.184705 5.966074 26 C 11.283477 10.872641 8.496856 7.330650 7.183688 27 C 12.575690 12.064531 9.701529 8.582117 8.362340 28 C 12.883257 12.165422 9.875687 8.846307 8.508224 29 C 11.955070 11.094487 8.888442 7.933228 7.519088 30 C 10.589723 9.789786 7.559239 6.561983 6.185619 31 C 14.282471 13.504302 11.238026 10.244411 9.870456 32 H 1.080343 3.137247 4.463870 4.874698 5.396124 33 H 3.152567 1.080367 2.872638 4.071174 4.444118 34 H 5.140153 5.498979 4.171111 2.766753 2.224459 35 H 7.335194 6.905249 6.325663 5.357364 3.799885 36 H 5.941484 4.880473 2.758629 2.181824 2.210454 37 H 9.280168 9.329306 7.023672 5.723074 5.842971 38 H 11.212147 10.989007 8.597745 7.384339 7.353495 39 H 13.429304 13.006060 10.618814 9.477102 9.300772 40 H 12.384473 11.373743 9.273029 8.416199 7.922940 41 H 9.912755 8.976115 6.844066 5.936538 5.481779 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166775 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442589 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734202 4.061909 3.636027 2.650332 22 C 3.089247 4.138358 4.658952 4.589427 3.875577 23 C 4.716435 5.575382 6.319402 6.622357 6.135453 24 C 4.823208 5.569121 6.005618 6.185509 5.771757 25 C 6.079764 6.650954 6.899445 7.103534 6.838585 26 C 7.148080 7.703178 8.065641 8.383420 8.141261 27 C 8.356066 8.808097 9.037494 9.355272 9.204735 28 C 8.637524 8.994255 8.997938 9.221533 9.153014 29 C 7.788360 8.122682 7.979152 8.084450 8.025671 30 C 6.477148 6.911365 6.863712 6.943159 6.785732 31 C 10.003752 10.288730 10.209161 10.436988 10.436816 32 H 5.549822 6.165057 6.837406 6.435409 5.622484 33 H 5.552815 6.155678 6.029543 4.912427 3.901312 34 H 1.082984 2.110058 3.400789 3.840448 3.432865 35 H 3.303888 2.190822 1.088551 2.162304 3.331275 36 H 3.477959 4.390089 4.380182 3.704266 2.727368 37 H 5.537901 6.339851 7.173467 7.582879 7.140242 38 H 7.195788 7.822129 8.368198 8.753431 8.450753 39 H 9.216337 9.667275 9.968825 10.346821 10.198959 40 H 8.287992 8.536795 8.212775 8.232654 8.247327 41 H 5.933023 6.345948 6.148377 6.087863 5.927064 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722893 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488815 5.518153 4.955107 3.765077 2.422233 30 C 5.126967 4.131832 3.774137 2.485891 1.400732 31 C 8.831633 7.726843 6.621236 5.705456 4.230391 32 H 6.299052 7.326560 9.052287 9.464424 10.893409 33 H 5.004853 6.456657 8.791250 8.601194 9.775387 34 H 2.959503 3.056481 4.259508 4.668563 6.013063 35 H 4.878544 5.282701 6.697710 6.297043 7.005649 36 H 1.085497 2.132421 4.487383 3.914013 4.948110 37 H 4.931588 3.482929 1.080120 2.212842 2.945401 38 H 6.296686 4.842540 2.719403 2.734983 2.162687 39 H 8.230263 6.869666 5.065783 4.654205 3.406304 40 H 6.950395 6.155809 5.898611 4.635087 3.406622 41 H 4.470044 3.733612 4.042137 2.677023 2.147235 42 H 2.751391 4.143563 6.477290 6.201101 7.347423 43 H 3.086803 4.116136 6.092357 6.138951 7.417135 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722664 32 H 11.916713 13.236427 13.617316 12.743331 11.368019 33 H 11.057349 12.179742 12.161528 11.017333 9.768098 34 H 6.935179 8.214483 8.668347 7.962425 6.634562 35 H 8.116869 8.972578 8.855203 7.858280 6.870043 36 H 6.270262 7.334719 7.315595 6.227767 4.936403 37 H 2.909419 4.244467 5.283008 5.313748 4.315814 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611586 9.726736 9.747622 8.659240 7.390364 43 H 8.515334 9.731469 9.979242 9.069466 7.753367 31 32 33 34 35 31 C 0.000000 32 H 15.030012 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064617 5.530130 6.128877 0.000000 35 H 9.980216 7.868233 7.020494 4.186041 0.000000 36 H 8.634865 6.864895 4.859383 3.970494 5.126503 37 H 6.625233 9.746611 9.768507 4.953097 7.493766 38 H 4.586467 11.771431 11.271264 6.822075 8.480833 39 H 2.674091 14.050125 13.159980 8.994024 9.885046 40 H 2.674128 13.217749 11.199112 8.582382 8.028773 41 H 4.600057 10.739614 8.883725 6.241534 6.196505 42 H 11.056265 5.194190 2.568073 4.799454 6.245796 43 H 11.341573 4.809062 3.515611 4.756482 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622018 2.243466 0.000000 39 H 8.335054 4.695111 2.459675 0.000000 40 H 6.548280 6.336510 4.959113 4.301787 0.000000 41 H 4.130400 4.790744 4.296397 4.958221 2.482534 42 H 2.486074 7.483297 8.843432 10.695984 8.924213 43 H 3.240739 6.969152 8.548221 10.602471 9.506664 41 42 43 41 H 0.000000 42 H 6.570503 0.000000 43 H 7.122602 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276226 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484631122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000013 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000000172 -0.000001019 2 9 0.000000012 0.000001463 0.000000028 3 9 0.000000113 0.000001300 0.000001038 4 8 -0.000000060 0.000000850 -0.000000947 5 1 -0.000000011 0.000001306 -0.000001006 6 7 0.000000132 0.000002518 -0.000000057 7 7 0.000000127 0.000002084 -0.000000694 8 7 -0.000000001 0.000001709 -0.000000220 9 7 -0.000000070 -0.000000790 -0.000000095 10 7 -0.000000171 -0.000003890 0.000000693 11 6 0.000000039 0.000002413 -0.000000570 12 6 0.000000233 0.000002063 0.000000549 13 6 0.000000005 0.000000923 -0.000000011 14 6 0.000000169 0.000001111 -0.000000355 15 6 0.000000025 0.000000562 0.000000204 16 6 0.000000025 0.000001149 -0.000000063 17 6 0.000000238 0.000001563 0.000000295 18 6 0.000000121 0.000001095 0.000001027 19 6 0.000000089 0.000001253 0.000001092 20 6 0.000000338 0.000001366 0.000000791 21 6 -0.000000033 0.000000188 0.000000216 22 6 0.000000002 -0.000000105 -0.000000341 23 6 -0.000000150 -0.000000777 -0.000000980 24 6 -0.000000113 -0.000001143 -0.000000366 25 6 -0.000000110 -0.000001663 -0.000000112 26 6 -0.000000153 -0.000002062 -0.000000589 27 6 -0.000000180 -0.000002585 -0.000000304 28 6 -0.000000150 -0.000002918 0.000000212 29 6 -0.000000113 -0.000002383 0.000000787 30 6 -0.000000093 -0.000001930 0.000000410 31 6 -0.000000179 -0.000003258 0.000000723 32 1 0.000000135 0.000002936 -0.000000877 33 1 0.000000155 0.000001960 0.000000658 34 1 0.000000031 0.000001044 -0.000000563 35 1 0.000000249 0.000001234 0.000001268 36 1 0.000000055 0.000000076 0.000000345 37 1 -0.000000200 -0.000001081 -0.000001355 38 1 -0.000000225 -0.000002033 -0.000001039 39 1 -0.000000246 -0.000002996 -0.000000608 40 1 -0.000000051 -0.000002501 0.000001185 41 1 -0.000000021 -0.000001494 0.000000763 42 1 0.000000084 0.000000849 0.000000349 43 1 0.000000060 0.000000766 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003890 RMS 0.000001119 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 0.000000041 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 23 24 25 26 27 28 29 30 35 DE= -4.77D-11 DEPred=-1.35D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 4.04D-05 DXMaxT set to 7.98D-02 ITU= 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00005 0.00111 0.00288 0.00783 0.00878 Eigenvalues --- 0.01141 0.01417 0.01462 0.01616 0.01763 Eigenvalues --- 0.01792 0.01843 0.01880 0.02013 0.02074 Eigenvalues --- 0.02077 0.02097 0.02144 0.02153 0.02181 Eigenvalues --- 0.02183 0.02204 0.02208 0.02215 0.02353 Eigenvalues --- 0.02401 0.02448 0.02515 0.02540 0.02598 Eigenvalues --- 0.02939 0.03226 0.04499 0.04982 0.05653 Eigenvalues --- 0.05716 0.05829 0.06603 0.06719 0.07059 Eigenvalues --- 0.07916 0.08646 0.09193 0.10142 0.12415 Eigenvalues --- 0.13051 0.14672 0.15191 0.15868 0.15983 Eigenvalues --- 0.15998 0.16005 0.16007 0.16035 0.16098 Eigenvalues --- 0.16340 0.16906 0.17888 0.19301 0.20913 Eigenvalues --- 0.22011 0.22209 0.22727 0.22921 0.23855 Eigenvalues --- 0.23919 0.24300 0.24435 0.24553 0.25000 Eigenvalues --- 0.25355 0.25535 0.26101 0.28078 0.28488 Eigenvalues --- 0.29898 0.30288 0.30617 0.31744 0.32846 Eigenvalues --- 0.33358 0.33932 0.34369 0.34891 0.34987 Eigenvalues --- 0.35036 0.35221 0.35284 0.35295 0.35400 Eigenvalues --- 0.35437 0.35489 0.35587 0.35662 0.35941 Eigenvalues --- 0.36056 0.36225 0.38894 0.40355 0.42019 Eigenvalues --- 0.42528 0.44033 0.45776 0.45900 0.46569 Eigenvalues --- 0.46722 0.47479 0.47828 0.48990 0.50568 Eigenvalues --- 0.50876 0.50983 0.51997 0.52351 0.53533 Eigenvalues --- 0.55128 0.56220 0.56997 0.58544 0.61352 Eigenvalues --- 0.64544 0.67777 1.29975 Eigenvalue 1 is 4.78D-05 Eigenvector: D87 D88 D85 D86 D57 1 0.47934 0.47390 0.46039 0.45494 0.08735 D78 D77 D53 D76 D75 1 -0.08620 -0.08534 0.08235 -0.08231 -0.08146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.81215380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87665 0.12335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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2.51791 R32 2.79262 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 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2.11653 A59 2.08744 0.00000 -0.00000 0.00000 0.00000 2.08744 A60 2.07921 0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10237 -0.00000 -0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 0.00000 0.00000 2.09993 A68 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D3 -0.00945 -0.00000 -0.00000 -0.00000 -0.00000 -0.00945 D4 3.13005 -0.00000 0.00000 -0.00000 0.00000 3.13005 D5 -0.89717 -0.00000 -0.00000 -0.00000 -0.00000 -0.89717 D6 1.64613 -0.00000 0.00000 -0.00000 -0.00000 1.64612 D7 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 D8 -0.00680 0.00000 -0.00000 0.00000 0.00000 -0.00680 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D11 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13097 D12 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D13 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D14 0.00508 -0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D17 3.13391 -0.00000 -0.00000 -0.00000 -0.00000 3.13391 D18 -3.13712 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.86528 D37 2.91711 0.00000 -0.00000 0.00000 0.00000 2.91711 D38 1.61312 -0.00000 -0.00000 0.00000 0.00000 1.61313 D39 -0.04033 0.00000 0.00000 -0.00000 0.00000 -0.04033 D40 -2.56039 0.00000 -0.00000 -0.00000 -0.00000 -2.56039 D41 2.45140 0.00000 0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 0.00000 -0.00000 -0.00000 -0.00000 -0.06865 D43 0.07407 -0.00000 -0.00000 0.00000 0.00000 0.07407 D44 2.66883 0.00000 -0.00000 0.00000 0.00000 2.66883 D45 -2.39645 -0.00000 -0.00000 0.00000 0.00000 -2.39645 D46 0.19830 0.00000 0.00000 0.00000 0.00000 0.19830 D47 -2.87198 0.00000 -0.00000 0.00000 0.00000 -2.87198 D48 0.28457 0.00000 -0.00000 0.00000 0.00000 0.28457 D49 -0.28301 -0.00000 -0.00000 0.00000 0.00000 -0.28301 D50 2.87355 -0.00000 -0.00000 0.00000 0.00000 2.87355 D51 2.29676 -0.00000 -0.00000 0.00000 0.00000 2.29676 D52 -0.82987 -0.00000 -0.00000 0.00000 0.00000 -0.82987 D53 0.06575 0.00000 0.00000 -0.00000 -0.00000 0.06575 D54 3.06845 -0.00000 0.00000 -0.00000 -0.00000 3.06845 D55 -2.48077 -0.00000 0.00000 -0.00000 -0.00000 -2.48077 D56 0.52193 -0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23356 0.00000 0.00000 -0.00000 -0.00000 1.23356 D58 -2.04692 -0.00000 0.00000 -0.00000 -0.00000 -2.04692 D59 -0.20536 -0.00000 0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 -0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 -0.00000 0.00000 0.00000 0.00000 -0.02242 D66 2.91692 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 0.00000 0.00000 0.00000 0.00000 0.51038 D69 0.50699 0.00000 0.00000 0.00000 0.00000 0.50699 D70 -2.43310 0.00000 0.00000 0.00000 0.00000 -2.43310 D71 -0.27126 -0.00000 -0.00000 -0.00000 -0.00000 -0.27126 D72 2.65369 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00568 D92 -3.12918 -0.00000 -0.00000 0.00000 -0.00000 -3.12918 D93 3.13595 0.00000 0.00000 -0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13206 -0.00000 0.00000 -0.00000 0.00000 3.13206 D100 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D101 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 -0.00000 0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.920066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636897 5.304887 7.292628 2 9 0 -1.112318 7.928935 3.839617 3 9 0 3.889905 9.619469 3.879534 4 8 0 3.111908 5.625453 4.902897 5 1 0 3.255983 5.387751 3.965292 6 7 0 5.261651 7.451518 0.951915 7 7 0 4.353236 6.048880 2.459973 8 7 0 4.952817 7.085676 3.083770 9 7 0 2.052643 7.543062 8.479017 10 7 0 -0.385720 9.409312 15.450010 11 6 0 4.561680 6.314310 1.182956 12 6 0 5.485905 7.911100 2.171151 13 6 0 4.938236 7.172782 4.535981 14 6 0 3.537413 6.927707 5.062589 15 6 0 2.418964 8.006991 4.925734 16 6 0 1.062360 7.512971 4.591951 17 6 0 0.117059 8.365569 4.152977 18 6 0 0.347519 9.796698 4.257180 19 6 0 1.635693 10.182259 4.203028 20 6 0 2.660497 9.346054 4.363890 21 6 0 3.072425 7.578962 6.295718 22 6 0 2.291760 6.919473 7.363194 23 6 0 1.000766 5.525860 8.868909 24 6 0 1.320356 6.766159 9.350002 25 6 0 0.952474 7.318227 10.667601 26 6 0 0.308953 6.531142 11.632081 27 6 0 -0.038567 7.064130 12.863005 28 6 0 0.260167 8.402502 13.146015 29 6 0 0.906656 9.198294 12.194186 30 6 0 1.248480 8.654641 10.964971 31 6 0 -0.097624 8.960178 14.422265 32 1 0 4.195789 5.665610 0.400362 33 1 0 6.012013 8.816007 2.438635 34 1 0 0.832093 6.462165 4.717004 35 1 0 -0.482296 10.433350 4.558881 36 1 0 3.700064 8.372158 6.689691 37 1 0 0.433106 4.738991 9.343523 38 1 0 0.080491 5.490872 11.427624 39 1 0 -0.536009 6.451616 13.606362 40 1 0 1.135934 10.233590 12.420335 41 1 0 1.748704 9.261445 10.219785 42 1 0 5.324488 8.148080 4.821109 43 1 0 5.582447 6.391166 4.947648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134890 0.000000 3 F 5.944819 5.280316 0.000000 4 O 2.826524 4.927543 4.195798 0.000000 5 H 3.701280 5.055242 4.279795 0.977938 0.000000 6 N 7.612589 7.013860 3.892640 4.854500 4.166807 7 N 5.593440 5.942248 3.870263 2.772735 1.976623 8 N 5.646328 6.169948 2.860617 2.971602 2.557201 9 N 2.567058 5.629379 5.370498 4.193793 5.144619 10 N 9.353083 11.726921 12.336979 11.738508 12.701720 11 C 6.848458 6.469862 4.318205 4.051459 3.210101 12 C 6.916411 6.805928 2.895568 4.280477 3.815598 13 C 4.689027 6.137255 2.741569 2.421638 2.518332 14 C 3.349415 4.911020 2.961326 1.379283 1.911734 15 C 3.676300 3.695362 2.420390 2.480407 2.912640 16 C 3.535447 2.338431 3.597205 2.803579 3.117891 17 C 4.640591 1.341720 3.985147 4.127921 4.330759 18 C 5.572504 2.407077 3.566865 5.045600 5.289913 19 C 5.773593 3.572268 2.345816 4.840817 5.066474 20 C 5.094732 4.064138 1.349371 3.786446 4.022642 21 C 2.868099 4.864873 3.266479 2.399522 3.204057 22 C 1.743764 5.002235 4.688277 2.898309 3.849888 23 C 1.714104 5.961013 7.070970 4.494006 5.399123 24 C 2.543286 6.134680 6.683561 4.928247 5.885726 25 C 3.989037 7.159448 7.746101 6.384392 7.345327 26 C 4.700849 8.043403 9.080912 7.345662 8.292887 27 C 6.077106 9.128109 10.132394 8.680934 9.635020 28 C 6.764078 9.418972 10.026150 9.153875 10.116784 29 C 6.302153 8.688288 8.843675 8.413752 9.367724 30 C 4.985762 7.541266 7.623086 7.028306 7.981111 31 C 8.197648 10.681082 11.290892 10.584888 11.548038 32 H 7.360801 6.717672 5.275529 4.631332 3.697184 33 H 7.418278 7.314762 2.687952 4.966169 4.656106 34 H 2.936127 2.588814 4.474387 2.435611 2.755845 35 H 6.185910 2.680739 4.498895 6.012697 6.307547 36 H 3.745443 5.610561 3.080391 3.329106 4.065247 37 H 2.444488 6.546531 8.100846 5.261269 6.108592 38 H 4.422124 8.058833 9.409071 7.195809 8.110535 39 H 6.774934 9.894640 11.146084 9.473127 10.414472 40 H 7.129969 9.164868 8.994820 9.036110 9.973190 41 H 4.922916 7.118116 6.701620 6.583925 7.509732 42 H 5.271668 6.514893 2.260438 3.356464 3.553949 43 H 4.716598 6.957898 3.798356 2.586867 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614695 6.142385 0.000000 10 N 15.681853 14.229942 13.668326 7.617299 0.000000 11 C 1.355205 1.320861 2.088322 7.812656 15.414429 12 C 1.322135 2.198686 1.341038 7.191100 14.596189 13 C 3.609407 2.432116 1.454894 4.900131 12.347574 14 C 4.488319 2.865573 2.438041 3.775604 11.377515 15 C 4.917383 3.695347 3.265282 3.602116 10.981490 16 C 5.557669 4.185542 4.194383 4.011340 11.117125 17 C 6.127733 5.116494 5.115260 4.810158 11.356281 18 C 6.369721 5.772510 5.471317 5.080377 11.223508 19 C 5.583391 5.244817 4.673851 5.042151 11.453303 20 C 4.690079 4.166728 3.464498 4.533711 11.497195 21 C 5.776260 4.323721 3.754439 2.409988 9.955401 22 C 7.085748 5.389730 5.042055 1.300423 8.874952 23 C 9.194677 7.251694 7.177713 2.308151 7.766236 24 C 9.302225 7.562100 7.250002 1.377838 6.863457 25 C 10.629268 8.974496 8.577372 2.459842 5.388398 26 C 11.808567 10.035754 9.744054 3.742492 4.831461 27 C 13.042870 11.337625 10.979427 4.880768 3.508986 28 C 13.214208 11.682647 11.180509 5.072720 2.596002 29 C 12.182194 10.795953 10.189909 4.225584 3.509296 30 C 10.854231 9.421491 8.848564 2.839411 4.832775 31 C 14.575603 13.091304 12.553174 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170882 33 H 2.152953 3.226296 2.128882 7.333704 14.511336 34 H 5.897093 4.202790 4.476225 4.100100 11.196702 35 H 7.409079 6.856484 6.551590 5.490642 10.939591 36 H 6.017325 4.869781 4.028286 2.569647 9.721754 37 H 10.054439 8.029102 8.069648 3.351579 7.731206 38 H 11.850275 9.949195 9.793000 4.098189 5.634812 39 H 13.955203 12.178214 11.885040 5.846541 3.488494 40 H 12.501445 11.272606 10.566428 4.859351 3.489096 41 H 10.075220 8.793114 8.119300 2.464852 5.650918 42 H 3.931896 3.305288 2.070069 4.944827 12.131394 43 H 4.146461 2.795826 2.086341 5.124153 12.451017 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633011 4.123476 2.682265 1.560293 0.000000 16 C 5.030236 5.058313 3.891179 2.586488 1.481837 17 C 5.725674 5.740966 4.981283 3.820165 2.454485 18 C 6.271925 5.857475 5.295031 4.365229 2.817960 19 C 5.713429 4.910278 4.480469 3.866199 2.422314 20 C 4.787934 3.853587 3.152907 2.665627 1.472106 21 C 5.473350 4.790329 2.596710 1.470019 1.577046 22 C 6.611664 6.176019 3.880868 2.616201 2.672094 23 C 8.507387 8.406296 6.081963 4.784122 4.869899 24 C 8.798352 8.378461 6.035661 4.829426 4.724484 25 C 10.197682 9.648480 7.314657 6.184706 5.966073 26 C 11.283480 10.872641 8.496858 7.330651 7.183687 27 C 12.575693 12.064531 9.701531 8.582118 8.362339 28 C 12.883258 12.165421 9.875689 8.846307 8.508223 29 C 11.955072 11.094486 8.888443 7.933229 7.519086 30 C 10.589724 9.789786 7.559240 6.561984 6.185617 31 C 14.282473 13.504302 11.238028 10.244412 9.870454 32 H 1.080344 3.137247 4.463871 4.874701 5.396126 33 H 3.152567 1.080367 2.872638 4.071173 4.444117 34 H 5.140154 5.498978 4.171110 2.766752 2.224459 35 H 7.335193 6.905247 6.325662 5.357361 3.799883 36 H 5.941485 4.880472 2.758629 2.181824 2.210454 37 H 9.280173 9.329308 7.023674 5.723076 5.842972 38 H 11.212151 10.989009 8.597747 7.384340 7.353494 39 H 13.429307 13.006060 10.618815 9.477103 9.300771 40 H 12.384473 11.373742 9.273030 8.416199 7.922938 41 H 9.912756 8.976114 6.844067 5.936539 5.481777 42 H 4.144966 2.665425 1.087058 2.177443 2.910829 43 H 3.901381 3.166774 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635818 3.734203 4.061908 3.636028 2.650331 22 C 3.089247 4.138358 4.658951 4.589427 3.875576 23 C 4.716436 5.575383 6.319401 6.622357 6.135453 24 C 4.823208 5.569120 6.005615 6.185508 5.771755 25 C 6.079763 6.650952 6.899441 7.103532 6.838582 26 C 7.148079 7.703177 8.065637 8.383419 8.141259 27 C 8.356066 8.808096 9.037490 9.355270 9.204732 28 C 8.637522 8.994252 8.997933 9.221530 9.153011 29 C 7.788358 8.122680 7.979146 8.084446 8.025666 30 C 6.477147 6.911362 6.863707 6.943156 6.785729 31 C 10.003751 10.288728 10.209156 10.436985 10.436812 32 H 5.549824 6.165058 6.837406 6.435408 5.622486 33 H 5.552813 6.155676 6.029541 4.912424 3.901310 34 H 1.082984 2.110059 3.400788 3.840448 3.432866 35 H 3.303887 2.190823 1.088551 2.162303 3.331273 36 H 3.477958 4.390089 4.380181 3.704266 2.727366 37 H 5.537902 6.339852 7.173466 7.582880 7.140242 38 H 7.195788 7.822129 8.368196 8.753430 8.450751 39 H 9.216336 9.667274 9.968821 10.346819 10.198956 40 H 8.287990 8.536792 8.212769 8.232650 8.247322 41 H 5.933022 6.345945 6.148372 6.087860 5.927060 42 H 4.315277 5.254619 5.273157 4.257596 2.956525 43 H 4.670776 5.865171 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722893 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488815 5.518153 4.955107 3.765077 2.422233 30 C 5.126966 4.131832 3.774137 2.485890 1.400732 31 C 8.831633 7.726844 6.621236 5.705456 4.230391 32 H 6.299054 7.326564 9.052292 9.464428 10.893413 33 H 5.004852 6.456656 8.791250 8.601193 9.775386 34 H 2.959503 3.056481 4.259510 4.668563 6.013064 35 H 4.878542 5.282697 6.697706 6.297038 7.005642 36 H 1.085497 2.132422 4.487383 3.914013 4.948110 37 H 4.931588 3.482929 1.080121 2.212841 2.945401 38 H 6.296686 4.842540 2.719403 2.734983 2.162687 39 H 8.230263 6.869666 5.065783 4.654205 3.406304 40 H 6.950395 6.155809 5.898611 4.635087 3.406622 41 H 4.470044 3.733612 4.042137 2.677023 2.147235 42 H 2.751392 4.143563 6.477291 6.201102 7.347424 43 H 3.086804 4.116138 6.092359 6.138955 7.417139 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916717 13.236431 13.617319 12.743333 11.368021 33 H 11.057348 12.179741 12.161526 11.017331 9.768096 34 H 6.935180 8.214484 8.668347 7.962424 6.634562 35 H 8.116863 8.972570 8.855194 7.858271 6.870035 36 H 6.270263 7.334720 7.315596 6.227768 4.936404 37 H 2.909419 4.244467 5.283008 5.313747 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611587 9.726737 9.747623 8.659241 7.390365 43 H 8.515337 9.731473 9.979247 9.069470 7.753371 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064617 5.530132 6.128875 0.000000 35 H 9.980208 7.868235 7.020491 4.186040 0.000000 36 H 8.634866 6.864896 4.859381 3.970494 5.126500 37 H 6.625233 9.746617 9.768508 4.953099 7.493763 38 H 4.586467 11.771437 11.271264 6.822076 8.480828 39 H 2.674091 14.050130 13.159979 8.994025 9.885039 40 H 2.674128 13.217750 11.199109 8.582381 8.028763 41 H 4.600057 10.739615 8.883723 6.241534 6.196496 42 H 11.056266 5.194191 2.568073 4.799455 6.245796 43 H 11.341578 4.809061 3.515612 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622018 2.243466 0.000000 39 H 8.335054 4.695110 2.459675 0.000000 40 H 6.548281 6.336510 4.959113 4.301787 0.000000 41 H 4.130400 4.790744 4.296397 4.958220 2.482534 42 H 2.486074 7.483298 8.843433 10.695985 8.924214 43 H 3.240741 6.969154 8.548224 10.602475 9.506669 41 42 43 41 H 0.000000 42 H 6.570504 0.000000 43 H 7.122606 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483767360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1761 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 2 cycles NFock= 2 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 -0.000000061 -0.000000067 -0.000001180 2 9 0.000000109 0.000001561 0.000000062 3 9 0.000000205 0.000001320 0.000000888 4 8 -0.000000043 0.000000958 -0.000000631 5 1 0.000000041 0.000001284 -0.000001101 6 7 0.000000169 0.000002608 0.000000116 7 7 0.000000005 0.000001891 -0.000000519 8 7 0.000000036 0.000001586 -0.000000255 9 7 0.000000023 -0.000000686 0.000000035 10 7 -0.000000167 -0.000003891 0.000000750 11 6 0.000000206 0.000002685 -0.000000523 12 6 0.000000188 0.000002120 0.000000194 13 6 0.000000043 0.000000984 -0.000000073 14 6 -0.000000035 0.000000641 -0.000000294 15 6 0.000000149 0.000001022 0.000000212 16 6 0.000000028 0.000001032 -0.000000082 17 6 0.000000173 0.000001446 0.000000361 18 6 0.000000122 0.000001295 0.000000901 19 6 0.000000044 0.000001286 0.000001301 20 6 0.000000193 0.000001092 0.000000846 21 6 -0.000000025 0.000000189 -0.000000035 22 6 -0.000000061 -0.000000297 -0.000000304 23 6 -0.000000151 -0.000000914 -0.000000946 24 6 -0.000000093 -0.000001065 -0.000000485 25 6 -0.000000146 -0.000001693 -0.000000155 26 6 -0.000000204 -0.000002102 -0.000000469 27 6 -0.000000188 -0.000002730 -0.000000383 28 6 -0.000000158 -0.000002811 0.000000345 29 6 -0.000000069 -0.000002424 0.000000648 30 6 -0.000000066 -0.000001763 0.000000477 31 6 -0.000000177 -0.000003299 0.000000610 32 1 0.000000106 0.000002917 -0.000000806 33 1 0.000000176 0.000001906 0.000000644 34 1 0.000000018 0.000001073 -0.000000556 35 1 0.000000199 0.000001180 0.000001176 36 1 0.000000032 0.000000046 0.000000410 37 1 -0.000000179 -0.000001059 -0.000001385 38 1 -0.000000209 -0.000002006 -0.000001041 39 1 -0.000000244 -0.000002977 -0.000000591 40 1 -0.000000055 -0.000002487 0.000001203 41 1 -0.000000030 -0.000001520 0.000000760 42 1 0.000000077 0.000000865 0.000000327 43 1 0.000000017 0.000000800 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003891 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000045 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 23 24 25 26 27 28 29 30 36 DE= 3.59D-11 DEPred=-1.92D-12 R=-1.87D+01 Trust test=-1.87D+01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00007 0.00089 0.00278 0.00723 0.00865 Eigenvalues --- 0.01151 0.01422 0.01462 0.01607 0.01741 Eigenvalues --- 0.01792 0.01867 0.01880 0.02027 0.02074 Eigenvalues --- 0.02096 0.02132 0.02145 0.02154 0.02181 Eigenvalues --- 0.02183 0.02204 0.02209 0.02215 0.02352 Eigenvalues --- 0.02411 0.02441 0.02511 0.02533 0.02594 Eigenvalues --- 0.02942 0.03271 0.04406 0.05021 0.05664 Eigenvalues --- 0.05746 0.05847 0.06641 0.06722 0.07087 Eigenvalues --- 0.07920 0.08645 0.09145 0.09752 0.12419 Eigenvalues --- 0.12935 0.14746 0.15440 0.15849 0.15975 Eigenvalues --- 0.15989 0.15999 0.16007 0.16010 0.16091 Eigenvalues --- 0.16359 0.16946 0.17969 0.19446 0.21086 Eigenvalues --- 0.22007 0.22371 0.22751 0.22867 0.23854 Eigenvalues --- 0.23965 0.24279 0.24424 0.24539 0.25000 Eigenvalues --- 0.25405 0.25561 0.26091 0.28065 0.28718 Eigenvalues --- 0.29883 0.30330 0.30405 0.32301 0.32916 Eigenvalues --- 0.33347 0.34302 0.34416 0.34955 0.35006 Eigenvalues --- 0.35061 0.35251 0.35294 0.35354 0.35405 Eigenvalues --- 0.35436 0.35488 0.35585 0.35672 0.35948 Eigenvalues --- 0.36056 0.36807 0.38863 0.40350 0.42015 Eigenvalues --- 0.42528 0.43789 0.45777 0.45919 0.46521 Eigenvalues --- 0.46587 0.47362 0.47844 0.49024 0.50466 Eigenvalues --- 0.50729 0.50958 0.51988 0.52403 0.53657 Eigenvalues --- 0.55101 0.56517 0.57140 0.58586 0.61560 Eigenvalues --- 0.64507 0.68368 1.29843 Eigenvalue 1 is 6.91D-05 Eigenvector: D87 D88 D85 D86 D57 1 -0.48782 -0.48281 -0.46845 -0.46344 0.07933 D53 D92 D55 D83 D90 1 0.06534 -0.06183 0.06059 -0.06002 -0.05684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.96312666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 -0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88806 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 1.97943 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 -0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 -0.00000 0.00000 -0.00001 -0.00001 2.10818 A26 2.03241 -0.00000 0.00000 0.00000 0.00000 2.03241 A27 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A28 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94710 A29 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A30 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A31 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08532 0.00000 0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10985 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A37 2.01645 -0.00000 0.00000 -0.00001 -0.00001 2.01644 A38 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 A39 2.18132 0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15504 0.00000 0.00000 0.00001 0.00001 2.15505 A41 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 A42 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08375 0.00000 0.00000 -0.00001 -0.00001 2.08374 A44 2.18381 -0.00000 0.00000 -0.00000 -0.00000 2.18380 A45 2.03229 0.00000 0.00000 0.00000 0.00000 2.03229 A46 2.12908 -0.00000 0.00000 0.00000 0.00000 2.12909 A47 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93537 A48 1.94913 0.00000 0.00000 -0.00000 -0.00000 1.94913 A49 1.99289 0.00000 0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A52 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A53 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A54 2.25063 0.00000 0.00000 0.00000 0.00000 2.25063 A55 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A57 2.20815 -0.00000 0.00000 0.00000 0.00000 2.20815 A58 2.11653 -0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08744 0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 0.00000 0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 -0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D3 -0.00945 0.00000 0.00000 -0.00000 -0.00000 -0.00945 D4 3.13005 0.00000 0.00000 0.00000 0.00000 3.13006 D5 -0.89717 0.00000 0.00000 0.00001 0.00001 -0.89715 D6 1.64612 0.00000 0.00000 0.00002 0.00002 1.64614 D7 2.86574 0.00000 0.00000 0.00002 0.00002 2.86576 D8 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D9 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D11 -3.13097 -0.00000 0.00000 0.00000 0.00000 -3.13097 D12 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D13 3.13381 0.00000 0.00000 0.00000 0.00000 3.13382 D14 0.00508 -0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D17 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D18 -3.13712 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D19 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D20 -0.82925 -0.00000 0.00000 -0.00001 -0.00001 -0.82925 D21 -2.98227 0.00000 0.00000 -0.00000 -0.00000 -2.98227 D22 1.22391 0.00000 0.00000 -0.00000 -0.00000 1.22391 D23 2.30429 0.00000 0.00000 -0.00000 -0.00000 2.30429 D24 0.15126 0.00000 0.00000 0.00000 0.00000 0.15126 D25 -1.92574 0.00000 0.00000 0.00000 0.00000 -1.92574 D26 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D28 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D29 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D30 1.20672 0.00000 0.00000 -0.00001 -0.00001 1.20671 D31 -1.29408 -0.00000 0.00000 -0.00002 -0.00002 -1.29410 D32 -2.59806 -0.00000 0.00000 -0.00001 -0.00001 -2.59808 D33 -2.96766 0.00000 0.00000 -0.00001 -0.00001 -2.96767 D34 0.81473 -0.00000 0.00000 -0.00002 -0.00002 0.81471 D35 -0.48925 -0.00000 0.00000 -0.00002 -0.00002 -0.48927 D36 -0.86528 0.00000 0.00000 -0.00001 -0.00001 -0.86529 D37 2.91711 -0.00000 0.00000 -0.00002 -0.00002 2.91709 D38 1.61313 -0.00000 0.00000 -0.00002 -0.00002 1.61311 D39 -0.04033 -0.00000 0.00000 0.00000 0.00000 -0.04033 D40 -2.56039 -0.00000 0.00000 0.00000 0.00000 -2.56038 D41 2.45140 0.00000 0.00000 0.00001 0.00001 2.45141 D42 -0.06865 0.00000 0.00000 0.00001 0.00001 -0.06864 D43 0.07407 -0.00000 0.00000 0.00000 0.00000 0.07407 D44 2.66883 -0.00000 0.00000 -0.00001 -0.00001 2.66882 D45 -2.39645 -0.00000 0.00000 0.00000 0.00000 -2.39645 D46 0.19830 -0.00000 0.00000 -0.00000 -0.00000 0.19830 D47 -2.87198 -0.00000 0.00000 -0.00002 -0.00002 -2.87200 D48 0.28457 -0.00000 0.00000 -0.00002 -0.00002 0.28455 D49 -0.28301 -0.00000 0.00000 -0.00001 -0.00001 -0.28302 D50 2.87355 -0.00000 0.00000 -0.00002 -0.00002 2.87353 D51 2.29676 0.00000 0.00000 -0.00002 -0.00002 2.29674 D52 -0.82987 0.00000 0.00000 -0.00002 -0.00002 -0.82989 D53 0.06575 0.00000 0.00000 0.00003 0.00003 0.06578 D54 3.06845 0.00000 0.00000 0.00002 0.00002 3.06847 D55 -2.48077 0.00000 0.00000 0.00003 0.00003 -2.48075 D56 0.52193 -0.00000 0.00000 0.00002 0.00002 0.52195 D57 1.23356 0.00000 0.00000 0.00003 0.00003 1.23360 D58 -2.04692 -0.00000 0.00000 0.00002 0.00002 -2.04690 D59 -0.20536 0.00000 0.00000 0.00001 0.00001 -0.20535 D60 -2.55785 0.00000 0.00000 0.00000 0.00000 -2.55784 D61 2.32220 0.00000 0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 0.00000 0.00000 0.00001 0.00001 -0.20960 D65 -0.02242 -0.00000 0.00000 0.00000 0.00000 -0.02241 D66 2.91692 0.00000 0.00000 0.00001 0.00001 2.91693 D67 -2.83271 -0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 -0.00000 0.00000 0.00001 0.00001 0.51039 D69 0.50699 -0.00000 0.00000 0.00000 0.00000 0.50700 D70 -2.43310 -0.00000 0.00000 0.00001 0.00001 -2.43310 D71 -0.27126 0.00000 0.00000 0.00000 0.00000 -0.27126 D72 2.65368 0.00000 0.00000 -0.00000 -0.00000 2.65368 D73 2.74442 -0.00000 0.00000 -0.00002 -0.00002 2.74440 D74 -0.25261 -0.00000 0.00000 -0.00001 -0.00001 -0.25261 D75 -0.11637 -0.00000 0.00000 -0.00002 -0.00002 -0.11639 D76 3.01204 -0.00000 0.00000 -0.00002 -0.00002 3.01203 D77 1.20294 -0.00000 0.00000 -0.00002 -0.00002 1.20292 D78 -1.95183 -0.00000 0.00000 -0.00002 -0.00002 -1.95185 D79 -2.73319 -0.00000 0.00000 -0.00001 -0.00001 -2.73320 D80 0.39523 -0.00000 0.00000 -0.00001 -0.00001 0.39522 D81 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D82 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D83 -3.13055 -0.00000 0.00000 -0.00000 -0.00000 -3.13055 D84 0.00441 0.00000 0.00000 -0.00000 -0.00000 0.00441 D85 -3.04527 0.00000 0.00000 -0.00003 -0.00003 -3.04529 D86 0.09755 -0.00000 0.00000 -0.00003 -0.00003 0.09752 D87 0.10325 -0.00000 0.00000 -0.00003 -0.00003 0.10321 D88 -3.03712 -0.00000 0.00000 -0.00003 -0.00003 -3.03716 D89 -3.13469 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D90 0.01363 -0.00000 0.00000 -0.00000 -0.00000 0.01362 D91 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12918 0.00000 0.00000 -0.00000 -0.00000 -3.12919 D93 3.13595 0.00000 0.00000 0.00000 0.00000 3.13596 D94 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13206 -0.00000 0.00000 0.00000 0.00000 3.13206 D100 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 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 0.000034 0.000004 NO Predicted change in Energy=-7.060378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636872 5.304903 7.292614 2 9 0 -1.112340 7.928924 3.839620 3 9 0 3.889868 9.619472 3.879479 4 8 0 3.111909 5.625462 4.902896 5 1 0 3.256006 5.387750 3.965297 6 7 0 5.261693 7.451491 0.951923 7 7 0 4.353280 6.048861 2.459990 8 7 0 4.952831 7.085678 3.083779 9 7 0 2.052629 7.543070 8.479011 10 7 0 -0.385670 9.409292 15.450033 11 6 0 4.561739 6.314274 1.182972 12 6 0 5.485919 7.911097 2.171154 13 6 0 4.938228 7.172807 4.535989 14 6 0 3.537403 6.927720 5.062583 15 6 0 2.418949 8.006995 4.925720 16 6 0 1.062345 7.512968 4.591938 17 6 0 0.117037 8.365563 4.152976 18 6 0 0.347489 9.796695 4.257185 19 6 0 1.635661 10.182254 4.203023 20 6 0 2.660472 9.346058 4.363868 21 6 0 3.072404 7.578978 6.295708 22 6 0 2.291740 6.919486 7.363184 23 6 0 1.000747 5.525871 8.868897 24 6 0 1.320342 6.766167 9.349996 25 6 0 0.952470 7.318229 10.667600 26 6 0 0.308920 6.531152 11.632067 27 6 0 -0.038587 7.064135 12.862997 28 6 0 0.260189 8.402493 13.146026 29 6 0 0.906706 9.198278 12.194209 30 6 0 1.248517 8.654630 10.964988 31 6 0 -0.097587 8.960163 14.422283 32 1 0 4.195873 5.665554 0.400382 33 1 0 6.012005 8.816018 2.438632 34 1 0 0.832087 6.462159 4.716982 35 1 0 -0.482324 10.433342 4.558902 36 1 0 3.700037 8.372177 6.689683 37 1 0 0.433089 4.738999 9.343511 38 1 0 0.080422 5.490893 11.427594 39 1 0 -0.536051 6.451627 13.606344 40 1 0 1.136015 10.233563 12.420373 41 1 0 1.748762 9.261428 10.219812 42 1 0 5.324460 8.148116 4.821106 43 1 0 5.582447 6.391208 4.947676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944829 5.280305 0.000000 4 O 2.826526 4.927553 4.195798 0.000000 5 H 3.701283 5.055276 4.279792 0.977938 0.000000 6 N 7.612591 7.013917 3.892638 4.854497 4.166801 7 N 5.593443 5.942308 3.870267 2.772734 1.976620 8 N 5.646330 6.169981 2.860619 2.971601 2.557196 9 N 2.567058 5.629376 5.370529 4.193793 5.144622 10 N 9.353084 11.726945 12.337023 11.738507 12.701723 11 C 6.848460 6.469935 4.318205 4.051457 3.210097 12 C 6.916413 6.805962 2.895565 4.280474 3.815592 13 C 4.689030 6.137265 2.741575 2.421639 2.518330 14 C 3.349417 4.911025 2.961334 1.379283 1.911734 15 C 3.676294 3.695364 2.420393 2.480407 2.912649 16 C 3.535433 2.338431 3.597199 2.803585 3.117913 17 C 4.640567 1.341720 3.985140 4.127929 4.330788 18 C 5.572480 2.407079 3.566864 5.045607 5.289940 19 C 5.773572 3.572263 2.345816 4.840815 5.066489 20 C 5.094728 4.064138 1.349370 3.786447 4.022651 21 C 2.868099 4.864865 3.266500 2.399524 3.204061 22 C 1.743764 5.002223 4.688298 2.898310 3.849891 23 C 1.714104 5.960993 7.070989 4.494007 5.399127 24 C 2.543286 6.134672 6.683589 4.928247 5.885729 25 C 3.989037 7.159448 7.746135 6.384391 7.345331 26 C 4.700850 8.043381 9.080943 7.345663 8.292891 27 C 6.077107 9.128097 10.132428 8.680935 9.635024 28 C 6.764079 9.418987 10.026191 9.153875 10.116787 29 C 6.302154 8.688324 8.843721 8.413750 9.367728 30 C 4.985762 7.541297 7.623129 7.028304 7.981115 31 C 8.197649 10.681102 11.290934 10.584887 11.548042 32 H 7.360803 6.717762 5.275530 4.631330 3.697181 33 H 7.418279 7.314779 2.687944 4.966165 4.656099 34 H 2.936120 2.588815 4.474378 2.435614 2.755861 35 H 6.185876 2.680745 4.498896 6.012700 6.307573 36 H 3.745444 5.610554 3.080427 3.329106 4.065249 37 H 2.444487 6.546510 8.100863 5.261270 6.108594 38 H 4.422125 8.058787 9.409096 7.195813 8.110540 39 H 6.774935 9.894615 11.146116 9.473129 10.414476 40 H 7.129969 9.164922 8.994870 9.036107 9.973193 41 H 4.922916 7.118169 6.701668 6.583922 7.509735 42 H 5.271672 6.514888 2.260443 3.356465 3.553946 43 H 4.716605 6.957912 3.798362 2.586877 2.717412 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183125 6.614701 6.142386 0.000000 10 N 15.681866 14.229947 13.668322 7.617299 0.000000 11 C 1.355206 1.320861 2.088322 7.812667 15.414443 12 C 1.322135 2.198686 1.341038 7.191104 14.596190 13 C 3.609408 2.432117 1.454894 4.900122 12.347555 14 C 4.488323 2.865579 2.438043 3.775604 11.377514 15 C 4.917402 3.695369 3.265292 3.602124 10.981507 16 C 5.557698 4.185578 4.194401 4.011347 11.117150 17 C 6.127786 5.116549 5.115290 4.810155 11.356301 18 C 6.369784 5.772567 5.471350 5.080368 11.223522 19 C 5.583443 5.244861 4.673875 5.042145 11.453318 20 C 4.690107 4.166756 3.464513 4.533723 11.497219 21 C 5.776269 4.323730 3.754443 2.409988 9.955400 22 C 7.085755 5.389736 5.042057 1.300423 8.874953 23 C 9.194681 7.251696 7.177713 2.308151 7.766238 24 C 9.302234 7.562104 7.250002 1.377838 6.863457 25 C 10.629278 8.974501 8.577371 2.459842 5.388398 26 C 11.808576 10.035758 9.744056 3.742494 4.831461 27 C 13.042880 11.337629 10.979427 4.880768 3.508986 28 C 13.214220 11.682652 11.180506 5.072719 2.596002 29 C 12.182207 10.795959 10.189904 4.225582 3.509296 30 C 10.854244 9.421496 8.848560 2.839409 4.832775 31 C 14.575616 13.091308 12.553170 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566377 16.170903 33 H 2.152953 3.226296 2.128882 7.333705 14.511333 34 H 5.897106 4.202812 4.476233 4.100117 11.196737 35 H 7.409147 6.856542 6.551622 5.490621 10.939596 36 H 6.017336 4.869788 4.028290 2.569643 9.721746 37 H 10.054441 8.029103 8.069648 3.351580 7.731210 38 H 11.850283 9.949200 9.793006 4.098192 5.634812 39 H 13.955212 12.178217 11.885041 5.846542 3.488494 40 H 12.501460 11.272611 10.566421 4.859348 3.489096 41 H 10.075234 8.793119 8.119293 2.464848 5.650918 42 H 3.931896 3.305289 2.070069 4.944819 12.131375 43 H 4.146460 2.795825 2.086340 5.124132 12.450975 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059183 3.622721 1.516469 0.000000 15 C 4.633036 4.123485 2.682261 1.560291 0.000000 16 C 5.030276 5.058330 3.891183 2.586490 1.481839 17 C 5.725740 5.740997 4.981290 3.820168 2.454487 18 C 6.271998 5.857514 5.295036 4.365230 2.817962 19 C 5.713486 4.910309 4.480468 3.866195 2.422310 20 C 4.787967 3.853602 3.152906 2.665628 1.472107 21 C 5.473360 4.790334 2.596707 1.470020 1.577044 22 C 6.611672 6.176022 3.880864 2.616202 2.672095 23 C 8.507391 8.406297 6.081961 4.784123 4.869900 24 C 8.798361 8.378464 6.035654 4.829427 4.724490 25 C 10.197692 9.648483 7.314647 6.184706 5.966083 26 C 11.283488 10.872646 8.496854 7.330653 7.183691 27 C 12.575703 12.064536 9.701524 8.582119 8.362347 28 C 12.883271 12.165424 9.875673 8.846307 8.508237 29 C 11.955087 11.094487 8.888421 7.933227 7.519106 30 C 10.589738 9.789787 7.559219 6.561981 6.185637 31 C 14.282486 13.504304 11.238011 10.244411 9.870471 32 H 1.080344 3.137247 4.463871 4.874707 5.396155 33 H 3.152567 1.080367 2.872637 4.071172 4.444117 34 H 5.140176 5.498983 4.171112 2.766753 2.224460 35 H 7.335271 6.905286 6.325662 5.357358 3.799881 36 H 5.941496 4.880479 2.758624 2.181825 2.210455 37 H 9.280175 9.329308 7.023672 5.723076 5.842971 38 H 11.212157 10.989016 8.597752 7.384345 7.353492 39 H 13.429315 13.006065 10.618812 9.477106 9.300775 40 H 12.384491 11.373741 9.273002 8.416195 7.922963 41 H 9.912772 8.976114 6.844040 5.936534 5.481803 42 H 4.144966 2.665425 1.087058 2.177442 2.910817 43 H 3.901380 3.166773 1.093344 2.117370 3.552319 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416296 1.453308 0.000000 19 C 2.757723 2.368352 1.345725 0.000000 20 C 2.442590 2.734028 2.358887 1.332417 0.000000 21 C 2.635816 3.734194 4.061896 3.636015 2.650333 22 C 3.089246 4.138346 4.658934 4.589414 3.875579 23 C 4.716432 5.575366 6.319380 6.622341 6.135455 24 C 4.823214 5.569113 6.005602 6.185500 5.771764 25 C 6.079775 6.650953 6.899435 7.103530 6.838596 26 C 7.148078 7.703160 8.065614 8.383405 8.141266 27 C 8.356071 8.808087 9.037474 9.355262 9.204743 28 C 8.637542 8.994265 8.997939 9.221539 9.153031 29 C 7.788390 8.122710 7.979171 8.084469 8.025695 30 C 6.477177 6.911390 6.863729 6.943176 6.785756 31 C 10.003774 10.288745 10.209167 10.436998 10.436835 32 H 5.549872 6.165137 6.837493 6.435476 5.622525 33 H 5.552818 6.155691 6.029561 4.912440 3.901313 34 H 1.082984 2.110058 3.400790 3.840442 3.432864 35 H 3.303888 2.190825 1.088550 2.162303 3.331275 36 H 3.477958 4.390082 4.380169 3.704256 2.727372 37 H 5.537898 6.339835 7.173445 7.582864 7.140243 38 H 7.195774 7.822093 8.368155 8.753403 8.450751 39 H 9.216335 9.667255 9.968795 10.346804 10.198963 40 H 8.288031 8.536837 8.212811 8.232686 8.247358 41 H 5.933064 6.345991 6.148414 6.087895 5.927096 42 H 4.315270 5.254611 5.273146 4.257580 2.956512 43 H 4.670783 5.865180 6.283224 5.523012 4.196416 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889514 2.424046 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100123 4.722895 3.020648 2.507200 1.401372 27 C 7.285095 5.974888 4.404464 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488813 5.518153 4.955109 3.765077 2.422233 30 C 5.126965 4.131831 3.774138 2.485890 1.400732 31 C 8.831633 7.726844 6.621238 5.705457 4.230392 32 H 6.299067 7.326574 9.052298 9.464440 10.893427 33 H 5.004853 6.456657 8.791250 8.601194 9.775386 34 H 2.959507 3.056489 4.259517 4.668579 6.013086 35 H 4.878522 5.282671 6.697673 6.297012 7.005623 36 H 1.085497 2.132420 4.487382 3.914011 4.948106 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296690 4.842544 2.719403 2.734984 2.162687 39 H 8.230265 6.869667 5.065784 4.654205 3.406305 40 H 6.950392 6.155807 5.898613 4.635087 3.406622 41 H 4.470040 3.733609 4.042138 2.677023 2.147235 42 H 2.751387 4.143560 6.477290 6.201096 7.347415 43 H 3.086796 4.116129 6.092353 6.138938 7.417114 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916728 13.236444 13.617338 12.743356 11.368042 33 H 11.057352 12.179743 12.161524 11.017326 9.768091 34 H 6.935190 8.214500 8.668377 7.962464 6.634600 35 H 8.116823 8.972539 8.855189 7.858289 6.870048 36 H 6.270263 7.334718 7.315589 6.227756 4.936392 37 H 2.909419 4.244469 5.283011 5.313752 4.315817 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611586 9.726732 9.747608 8.659217 7.390343 43 H 8.515325 9.731453 9.979211 9.069423 7.753327 31 32 33 34 35 31 C 0.000000 32 H 15.030035 0.000000 33 H 13.451980 4.168720 0.000000 34 H 10.064650 5.530160 6.128873 0.000000 35 H 9.980209 7.868330 7.020512 4.186043 0.000000 36 H 8.634858 6.864909 4.859385 3.970499 5.126478 37 H 6.625237 9.746620 9.768507 4.953105 7.493731 38 H 4.586467 11.771442 11.271272 6.822073 8.480768 39 H 2.674091 14.050140 13.159983 8.994035 9.884996 40 H 2.674129 13.217777 11.199101 8.582430 8.028802 41 H 4.600057 10.739640 8.883715 6.241582 6.196534 42 H 11.056248 5.194191 2.568071 4.799449 6.245779 43 H 11.341539 4.809059 3.515611 4.756488 7.298729 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622024 2.243462 0.000000 39 H 8.335055 4.695111 2.459674 0.000000 40 H 6.548265 6.336515 4.959113 4.301787 0.000000 41 H 4.130382 4.790747 4.296397 4.958220 2.482534 42 H 2.486069 7.483297 8.843442 10.695984 8.924182 43 H 3.240724 6.969150 8.548227 10.602462 9.506611 41 42 43 41 H 0.000000 42 H 6.570473 0.000000 43 H 7.122550 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276211 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2469682297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000013 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000000025 -0.000000026 -0.000001286 2 9 0.000000158 0.000001598 0.000000043 3 9 0.000000211 0.000001349 0.000001066 4 8 -0.000000079 0.000000511 -0.000000532 5 1 -0.000000053 0.000001425 -0.000001161 6 7 0.000000029 0.000002545 0.000000489 7 7 -0.000000131 0.000001750 -0.000000480 8 7 -0.000000043 0.000001556 -0.000000243 9 7 -0.000000080 -0.000000695 0.000000029 10 7 -0.000000221 -0.000003856 0.000000761 11 6 0.000000288 0.000002757 -0.000000691 12 6 0.000000329 0.000002326 0.000000049 13 6 0.000000356 0.000000885 -0.000000173 14 6 0.000000018 0.000001212 -0.000000280 15 6 -0.000000408 0.000001082 -0.000000226 16 6 0.000000486 0.000000933 0.000000016 17 6 -0.000000119 0.000001559 0.000000273 18 6 0.000000030 0.000000830 0.000001049 19 6 0.000000606 0.000001537 0.000001133 20 6 -0.000000021 0.000000993 0.000000809 21 6 0.000000078 -0.000000019 0.000000355 22 6 0.000000039 -0.000000343 -0.000000381 23 6 -0.000000112 -0.000000858 -0.000000804 24 6 -0.000000116 -0.000001062 -0.000000512 25 6 -0.000000144 -0.000001773 -0.000000182 26 6 -0.000000164 -0.000002090 -0.000000396 27 6 -0.000000155 -0.000002932 -0.000000534 28 6 -0.000000185 -0.000002661 0.000000463 29 6 -0.000000031 -0.000002479 0.000000487 30 6 -0.000000097 -0.000001577 0.000000554 31 6 -0.000000103 -0.000003333 0.000000516 32 1 0.000000076 0.000002897 -0.000000781 33 1 0.000000199 0.000001908 0.000000635 34 1 -0.000000015 0.000001129 -0.000000497 35 1 0.000000077 0.000001267 0.000001217 36 1 0.000000028 0.000000080 0.000000319 37 1 -0.000000214 -0.000001048 -0.000001355 38 1 -0.000000203 -0.000002023 -0.000001058 39 1 -0.000000265 -0.000002996 -0.000000580 40 1 -0.000000064 -0.000002454 0.000001195 41 1 -0.000000062 -0.000001546 0.000000818 42 1 0.000000127 0.000000855 0.000000317 43 1 -0.000000075 0.000000788 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003856 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 0.000000400 RMS 0.000000095 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 23 24 25 26 27 28 29 30 37 DE= 5.91D-12 DEPred=-7.06D-12 R=-8.37D-01 Trust test=-8.37D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00011 0.00114 0.00211 0.00694 0.00861 Eigenvalues --- 0.01246 0.01409 0.01463 0.01588 0.01757 Eigenvalues --- 0.01792 0.01860 0.01882 0.02000 0.02070 Eigenvalues --- 0.02081 0.02098 0.02144 0.02153 0.02182 Eigenvalues --- 0.02183 0.02205 0.02209 0.02216 0.02373 Eigenvalues --- 0.02410 0.02448 0.02514 0.02541 0.02598 Eigenvalues --- 0.02948 0.03239 0.04315 0.05038 0.05685 Eigenvalues --- 0.05759 0.05880 0.06629 0.06726 0.07079 Eigenvalues --- 0.07793 0.08651 0.09158 0.09796 0.12208 Eigenvalues --- 0.13091 0.14511 0.15532 0.15869 0.15973 Eigenvalues --- 0.15990 0.15999 0.16008 0.16012 0.16100 Eigenvalues --- 0.16336 0.17041 0.17953 0.19269 0.21067 Eigenvalues --- 0.21959 0.22254 0.22749 0.22889 0.23819 Eigenvalues --- 0.23920 0.24260 0.24427 0.24546 0.24991 Eigenvalues --- 0.25376 0.25548 0.26097 0.27963 0.29051 Eigenvalues --- 0.29907 0.30155 0.30636 0.32281 0.33130 Eigenvalues --- 0.33317 0.33758 0.34348 0.34959 0.35007 Eigenvalues --- 0.35029 0.35252 0.35295 0.35368 0.35432 Eigenvalues --- 0.35445 0.35469 0.35593 0.35694 0.35947 Eigenvalues --- 0.36054 0.36725 0.39665 0.40770 0.42186 Eigenvalues --- 0.42554 0.43413 0.45780 0.45791 0.46451 Eigenvalues --- 0.46668 0.46982 0.47928 0.49162 0.50456 Eigenvalues --- 0.50852 0.50923 0.52031 0.52439 0.53642 Eigenvalues --- 0.55160 0.56502 0.57404 0.58670 0.61278 Eigenvalues --- 0.64507 0.68079 1.29790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.01263897D-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: -0.10736 1.10736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79474 0.00000 0.00000 -0.00000 0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 -0.00000 0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A15 1.92432 -0.00000 -0.00000 0.00000 -0.00000 1.92432 A16 1.88805 0.00000 0.00000 -0.00000 0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 -0.00000 0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 0.00000 1.91057 A21 1.97943 -0.00000 -0.00000 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3.13391 D18 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13712 D19 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D20 -0.82925 0.00000 0.00001 -0.00000 0.00000 -0.82925 D21 -2.98227 0.00000 0.00000 0.00000 0.00000 -2.98227 D22 1.22391 -0.00000 0.00000 0.00000 0.00000 1.22391 D23 2.30429 0.00000 0.00000 -0.00000 0.00000 2.30429 D24 0.15126 0.00000 -0.00000 -0.00000 -0.00000 0.15126 D25 -1.92574 -0.00000 -0.00000 0.00000 -0.00000 -1.92574 D26 -0.00541 0.00000 0.00000 -0.00000 0.00000 -0.00541 D27 -3.13526 -0.00000 -0.00000 0.00000 0.00000 -3.13526 D28 -0.00219 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D29 -3.13768 0.00000 0.00000 -0.00000 0.00000 -3.13768 D30 1.20671 0.00000 0.00001 -0.00001 0.00001 1.20671 D31 -1.29410 0.00000 0.00002 -0.00001 0.00001 -1.29409 D32 -2.59808 0.00000 0.00002 -0.00001 0.00001 -2.59807 D33 -2.96767 -0.00000 0.00001 -0.00001 0.00001 -2.96766 D34 0.81471 0.00000 0.00002 -0.00001 0.00001 0.81472 D35 -0.48927 -0.00000 0.00002 -0.00001 0.00001 -0.48926 D36 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0.00000 0.01363 D91 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D92 -3.12919 -0.00000 0.00000 0.00000 0.00000 -3.12918 D93 3.13596 -0.00000 -0.00000 0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D95 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D96 3.13837 0.00000 -0.00000 -0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 -0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 -0.00000 -0.00000 -0.00000 3.13205 D100 -0.00629 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13720 0.00000 -0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 0.00000 -0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 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 0.000025 0.000004 NO Predicted change in Energy=-2.498540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636873 5.304902 7.292616 2 9 0 -1.112325 7.928937 3.839606 3 9 0 3.889892 9.619469 3.879507 4 8 0 3.111905 5.625458 4.902901 5 1 0 3.255991 5.387750 3.965299 6 7 0 5.261672 7.451499 0.951923 7 7 0 4.353255 6.048868 2.459986 8 7 0 4.952825 7.085673 3.083778 9 7 0 2.052635 7.543069 8.479015 10 7 0 -0.385689 9.409291 15.450029 11 6 0 4.561707 6.314288 1.182968 12 6 0 5.485914 7.911093 2.171155 13 6 0 4.938232 7.172792 4.535989 14 6 0 3.537407 6.927714 5.062588 15 6 0 2.418957 8.006996 4.925726 16 6 0 1.062353 7.512974 4.591941 17 6 0 0.117052 8.365572 4.152968 18 6 0 0.347509 9.796701 4.257170 19 6 0 1.635683 10.182260 4.203018 20 6 0 2.660489 9.346057 4.363876 21 6 0 3.072412 7.578973 6.295713 22 6 0 2.291745 6.919483 7.363188 23 6 0 1.000747 5.525872 8.868899 24 6 0 1.320345 6.766167 9.349998 25 6 0 0.952471 7.318229 10.667601 26 6 0 0.308955 6.531140 11.632081 27 6 0 -0.038557 7.064123 12.863010 28 6 0 0.260181 8.402493 13.146025 29 6 0 0.906666 9.198288 12.194195 30 6 0 1.248481 8.654641 10.964975 31 6 0 -0.097601 8.960163 14.422279 32 1 0 4.195826 5.665579 0.400377 33 1 0 6.012015 8.816005 2.438636 34 1 0 0.832087 6.462168 4.716992 35 1 0 -0.482306 10.433353 4.558870 36 1 0 3.700049 8.372169 6.689688 37 1 0 0.433083 4.739003 9.343510 38 1 0 0.080490 5.490872 11.427620 39 1 0 -0.535996 6.451606 13.606366 40 1 0 1.135947 10.233582 12.420349 41 1 0 1.748702 9.261447 10.219790 42 1 0 5.324476 8.148095 4.821110 43 1 0 5.582445 6.391184 4.947667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134874 0.000000 3 F 5.944821 5.280310 0.000000 4 O 2.826520 4.927548 4.195798 0.000000 5 H 3.701276 5.055256 4.279794 0.977938 0.000000 6 N 7.612584 7.013880 3.892637 4.854498 4.166804 7 N 5.593436 5.942271 3.870263 2.772734 1.976621 8 N 5.646326 6.169961 2.860617 2.971602 2.557199 9 N 2.567059 5.629385 5.370514 4.193790 5.144618 10 N 9.353082 11.726950 12.337007 11.738504 12.701718 11 C 6.848453 6.469889 4.318203 4.051457 3.210098 12 C 6.916408 6.805940 2.895566 4.280476 3.815595 13 C 4.689027 6.137258 2.741571 2.421639 2.518332 14 C 3.349413 4.911022 2.961329 1.379283 1.911734 15 C 3.676294 3.695362 2.420391 2.480408 2.912644 16 C 3.535435 2.338431 3.597202 2.803583 3.117900 17 C 4.640576 1.341720 3.985143 4.127925 4.330771 18 C 5.572491 2.407077 3.566864 5.045604 5.289925 19 C 5.773581 3.572266 2.345816 4.840817 5.066481 20 C 5.094727 4.064138 1.349371 3.786447 4.022646 21 C 2.868098 4.864870 3.266489 2.399522 3.204058 22 C 1.743763 5.002232 4.688287 2.898306 3.849887 23 C 1.714104 5.961005 7.070978 4.494002 5.399120 24 C 2.543286 6.134683 6.683575 4.928243 5.885723 25 C 3.989037 7.159460 7.746120 6.384387 7.345325 26 C 4.700849 8.043416 9.080930 7.345656 8.292883 27 C 6.077106 9.128127 10.132415 8.680928 9.635016 28 C 6.764078 9.418994 10.026175 9.153871 10.116782 29 C 6.302153 8.688310 8.843702 8.413749 9.367724 30 C 4.985762 7.541282 7.623110 7.028303 7.981111 31 C 8.197648 10.681108 11.290919 10.584884 11.548037 32 H 7.360793 6.717704 5.275527 4.631329 3.697181 33 H 7.418277 7.314768 2.687949 4.966168 4.656103 34 H 2.936117 2.588814 4.474383 2.435614 2.755853 35 H 6.185895 2.680740 4.498896 6.012700 6.307559 36 H 3.745443 5.610559 3.080408 3.329105 4.065248 37 H 2.444488 6.546520 8.100853 5.261265 6.108587 38 H 4.422123 8.058841 9.409085 7.195801 8.110529 39 H 6.774934 9.894658 11.146104 9.473121 10.414467 40 H 7.129969 9.164893 8.994850 9.036108 9.973191 41 H 4.922916 7.118132 6.701646 6.583924 7.509734 42 H 5.271670 6.514889 2.260439 3.356464 3.553948 43 H 4.716601 6.957904 3.798358 2.586872 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614695 6.142384 0.000000 10 N 15.681860 14.229942 13.668324 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414434 12 C 1.322135 2.198687 1.341038 7.191101 14.596192 13 C 3.609407 2.432116 1.454894 4.900125 12.347564 14 C 4.488320 2.865574 2.438042 3.775603 11.377514 15 C 4.917390 3.695355 3.265286 3.602122 10.981504 16 C 5.557679 4.185555 4.194390 4.011347 11.117145 17 C 6.127752 5.116515 5.115272 4.810164 11.356306 18 C 6.369744 5.772532 5.471330 5.080383 11.223536 19 C 5.583411 5.244835 4.673861 5.042155 11.453326 20 C 4.690089 4.166739 3.464505 4.533720 11.497216 21 C 5.776262 4.323723 3.754440 2.409988 9.955402 22 C 7.085749 5.389729 5.042054 1.300423 8.874953 23 C 9.194675 7.251689 7.177710 2.308151 7.766236 24 C 9.302226 7.562098 7.250000 1.377838 6.863457 25 C 10.629270 8.974494 8.577370 2.459842 5.388398 26 C 11.808567 10.035750 9.744050 3.742492 4.831460 27 C 13.042872 11.337621 10.979423 4.880767 3.508986 28 C 13.214213 11.682646 11.180506 5.072720 2.596002 29 C 12.182202 10.795955 10.189908 4.225584 3.509296 30 C 10.854238 9.421492 8.848564 2.839411 4.832775 31 C 14.575609 13.091303 12.553172 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170890 33 H 2.152953 3.226296 2.128883 7.333705 14.511339 34 H 5.897097 4.202799 4.476229 4.100109 11.196722 35 H 7.409104 6.856506 6.551603 5.490647 10.939624 36 H 6.017329 4.869782 4.028288 2.569644 9.721752 37 H 10.054435 8.029097 8.069645 3.351580 7.731206 38 H 11.850272 9.949188 9.792994 4.098188 5.634812 39 H 13.955203 12.178208 11.885035 5.846541 3.488493 40 H 12.501456 11.272610 10.566430 4.859351 3.489097 41 H 10.075229 8.793118 8.119301 2.464853 5.650919 42 H 3.931895 3.305288 2.070069 4.944822 12.131386 43 H 4.146461 2.795826 2.086341 5.124140 12.450992 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622720 1.516470 0.000000 15 C 4.633020 4.123480 2.682263 1.560292 0.000000 16 C 5.030250 5.058319 3.891181 2.586489 1.481838 17 C 5.725698 5.740977 4.981285 3.820167 2.454485 18 C 6.271952 5.857490 5.295033 4.365230 2.817962 19 C 5.713451 4.910290 4.480468 3.866198 2.422312 20 C 4.787946 3.853593 3.152906 2.665627 1.472106 21 C 5.473352 4.790331 2.596708 1.470019 1.577045 22 C 6.611664 6.176019 3.880865 2.616200 2.672095 23 C 8.507383 8.406294 6.081961 4.784120 4.869899 24 C 8.798352 8.378461 6.035655 4.829425 4.724488 25 C 10.197683 9.648481 7.314650 6.184704 5.966080 26 C 11.283478 10.872640 8.496849 7.330649 7.183694 27 C 12.575693 12.064531 9.701522 8.582116 8.362348 28 C 12.883262 12.165423 9.875680 8.846306 8.508234 29 C 11.955078 11.094490 8.888435 7.933229 7.519098 30 C 10.589730 9.789789 7.559233 6.561984 6.185628 31 C 14.282477 13.504304 11.238018 10.244411 9.870467 32 H 1.080343 3.137247 4.463870 4.874701 5.396136 33 H 3.152567 1.080367 2.872638 4.071173 4.444117 34 H 5.140161 5.498980 4.171111 2.766753 2.224460 35 H 7.335222 6.905261 6.325663 5.357362 3.799884 36 H 5.941488 4.880475 2.758627 2.181824 2.210455 37 H 9.280167 9.329305 7.023671 5.723074 5.842970 38 H 11.212146 10.989005 8.597738 7.384336 7.353498 39 H 13.429305 13.006058 10.618805 9.477100 9.300780 40 H 12.384483 11.373748 9.273022 8.416200 7.922952 41 H 9.912764 8.976120 6.844061 5.936540 5.481788 42 H 4.144965 2.665425 1.087058 2.177443 2.910823 43 H 3.901381 3.166774 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453307 0.000000 19 C 2.757727 2.368354 1.345726 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635817 3.734200 4.061905 3.636023 2.650332 22 C 3.089247 4.138355 4.658947 4.589423 3.875578 23 C 4.716433 5.575376 6.319395 6.622352 6.135454 24 C 4.823213 5.569123 6.005618 6.185510 5.771762 25 C 6.079773 6.650962 6.899452 7.103540 6.838593 26 C 7.148089 7.703188 8.065649 8.383428 8.141270 27 C 8.356079 8.808111 9.037506 9.355283 9.204746 28 C 8.637539 8.994272 8.997955 9.221548 9.153028 29 C 7.788375 8.122699 7.979168 8.084465 8.025685 30 C 6.477161 6.911378 6.863724 6.943170 6.785745 31 C 10.003769 10.288750 10.209181 10.437006 10.436831 32 H 5.549840 6.165087 6.837438 6.435435 5.622500 33 H 5.552816 6.155682 6.029549 4.912431 3.901312 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303889 2.190823 1.088550 2.162303 3.331275 36 H 3.477959 4.390087 4.380178 3.704263 2.727369 37 H 5.537897 6.339843 7.173458 7.582873 7.140241 38 H 7.195795 7.822135 8.368203 8.753435 8.450759 39 H 9.216349 9.667289 9.968837 10.346832 10.198970 40 H 8.288009 8.536814 8.212794 8.232672 8.247343 41 H 5.933036 6.345960 6.148388 6.087874 5.927077 42 H 4.315273 5.254614 5.273151 4.257588 2.956519 43 H 4.670779 5.865175 6.283223 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722892 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488816 5.518154 4.955107 3.765077 2.422233 30 C 5.126968 4.131833 3.774136 2.485891 1.400732 31 C 8.831634 7.726844 6.621235 5.705456 4.230391 32 H 6.299057 7.326564 9.052287 9.464428 10.893415 33 H 5.004853 6.456657 8.791250 8.601193 9.775387 34 H 2.959505 3.056484 4.259510 4.668571 6.013075 35 H 4.878538 5.282693 6.697699 6.297040 7.005653 36 H 1.085497 2.132421 4.487383 3.914012 4.948108 37 H 4.931588 3.482929 1.080121 2.212842 2.945401 38 H 6.296685 4.842539 2.719403 2.734983 2.162687 39 H 8.230262 6.869665 5.065783 4.654205 3.406304 40 H 6.950396 6.155810 5.898611 4.635087 3.406622 41 H 4.470046 3.733613 4.042137 2.677023 2.147235 42 H 2.751389 4.143562 6.477290 6.201098 7.347419 43 H 3.086800 4.116132 6.092354 6.138943 7.417123 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916716 13.236432 13.617325 12.743341 11.368028 33 H 11.057348 12.179741 12.161528 11.017335 9.768099 34 H 6.935191 8.214498 8.668363 7.962442 6.634577 35 H 8.116876 8.972590 8.855219 7.858296 6.870053 36 H 6.270260 7.334717 7.315593 6.227766 4.936402 37 H 2.909419 4.244467 5.283008 5.313747 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611581 9.726730 9.747616 8.659234 7.390359 43 H 8.515320 9.731452 9.979225 9.069449 7.753352 31 32 33 34 35 31 C 0.000000 32 H 15.030021 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064636 5.530141 6.128875 0.000000 35 H 9.980237 7.868269 7.020500 4.186042 0.000000 36 H 8.634863 6.864900 4.859384 3.970496 5.126496 37 H 6.625233 9.746610 9.768506 4.953097 7.493754 38 H 4.586467 11.771431 11.271262 6.822085 8.480837 39 H 2.674091 14.050129 13.159978 8.994039 9.885058 40 H 2.674129 13.217762 11.199114 8.582400 8.028792 41 H 4.600057 10.739625 8.883728 6.241549 6.196513 42 H 11.056257 5.194190 2.568072 4.799453 6.245790 43 H 11.341554 4.809060 3.515612 4.756485 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622016 2.243466 0.000000 39 H 8.335052 4.695111 2.459675 0.000000 40 H 6.548279 6.336509 4.959113 4.301787 0.000000 41 H 4.130399 4.790743 4.296397 4.958221 2.482534 42 H 2.486072 7.483297 8.843427 10.695977 8.924206 43 H 3.240733 6.969151 8.548208 10.602454 9.506647 41 42 43 41 H 0.000000 42 H 6.570499 0.000000 43 H 7.122589 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276220 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478655993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000011 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2233 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1771 1309. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000141 -0.000000186 -0.000001002 2 9 0.000000038 0.000001503 0.000000041 3 9 0.000000112 0.000001346 0.000001099 4 8 -0.000000044 0.000000764 -0.000000999 5 1 -0.000000032 0.000001334 -0.000000966 6 7 0.000000133 0.000002556 0.000000004 7 7 0.000000102 0.000002040 -0.000000713 8 7 0.000000039 0.000001728 -0.000000135 9 7 -0.000000077 -0.000000779 -0.000000042 10 7 -0.000000182 -0.000003827 0.000000749 11 6 0.000000082 0.000002464 -0.000000619 12 6 0.000000205 0.000002041 0.000000395 13 6 0.000000084 0.000000946 -0.000000050 14 6 0.000000116 0.000001115 -0.000000303 15 6 -0.000000017 0.000000719 0.000000153 16 6 0.000000165 0.000001112 -0.000000055 17 6 0.000000121 0.000001416 0.000000254 18 6 0.000000181 0.000001244 0.000001007 19 6 0.000000334 0.000001125 0.000001154 20 6 0.000000105 0.000001313 0.000000665 21 6 0.000000009 0.000000268 0.000000223 22 6 0.000000069 -0.000000152 -0.000000346 23 6 -0.000000111 -0.000000818 -0.000000939 24 6 -0.000000154 -0.000001116 -0.000000369 25 6 -0.000000096 -0.000001691 -0.000000162 26 6 -0.000000163 -0.000002089 -0.000000580 27 6 -0.000000187 -0.000002672 -0.000000309 28 6 -0.000000141 -0.000002786 0.000000290 29 6 -0.000000095 -0.000002388 0.000000730 30 6 -0.000000081 -0.000001885 0.000000458 31 6 -0.000000163 -0.000003384 0.000000587 32 1 0.000000122 0.000002932 -0.000000850 33 1 0.000000159 0.000001937 0.000000679 34 1 0.000000010 0.000001068 -0.000000566 35 1 0.000000168 0.000001228 0.000001295 36 1 0.000000006 0.000000059 0.000000367 37 1 -0.000000200 -0.000001056 -0.000001351 38 1 -0.000000234 -0.000002008 -0.000001032 39 1 -0.000000259 -0.000002994 -0.000000608 40 1 -0.000000052 -0.000002501 0.000001186 41 1 -0.000000034 -0.000001503 0.000000774 42 1 0.000000089 0.000000818 0.000000342 43 1 0.000000017 0.000000759 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000044 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 23 24 25 26 27 28 29 30 38 DE= -8.64D-12 DEPred=-2.50D-11 R= 3.46D-01 Trust test= 3.46D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00016 0.00120 0.00234 0.00719 0.00858 Eigenvalues --- 0.01117 0.01417 0.01470 0.01617 0.01766 Eigenvalues --- 0.01791 0.01858 0.01882 0.02001 0.02075 Eigenvalues --- 0.02097 0.02115 0.02144 0.02153 0.02181 Eigenvalues --- 0.02182 0.02205 0.02209 0.02216 0.02353 Eigenvalues --- 0.02396 0.02451 0.02510 0.02538 0.02585 Eigenvalues --- 0.02928 0.03251 0.04396 0.05078 0.05696 Eigenvalues --- 0.05764 0.05863 0.06600 0.06728 0.07092 Eigenvalues --- 0.07930 0.08521 0.09183 0.10053 0.12406 Eigenvalues --- 0.13080 0.14737 0.15307 0.15847 0.15948 Eigenvalues --- 0.15989 0.15999 0.16007 0.16010 0.16092 Eigenvalues --- 0.16334 0.16991 0.17964 0.19310 0.21022 Eigenvalues --- 0.22015 0.22236 0.22727 0.22857 0.23818 Eigenvalues --- 0.23964 0.24317 0.24410 0.24567 0.25000 Eigenvalues --- 0.25418 0.25471 0.26071 0.28136 0.28842 Eigenvalues --- 0.29843 0.30248 0.30647 0.32181 0.32917 Eigenvalues --- 0.33317 0.33664 0.34319 0.34876 0.34990 Eigenvalues --- 0.35038 0.35251 0.35288 0.35354 0.35407 Eigenvalues --- 0.35437 0.35468 0.35581 0.35673 0.35944 Eigenvalues --- 0.36062 0.36475 0.39149 0.40146 0.42046 Eigenvalues --- 0.42527 0.43937 0.45759 0.45905 0.46501 Eigenvalues --- 0.46654 0.47465 0.47927 0.49143 0.50192 Eigenvalues --- 0.50522 0.50891 0.51998 0.52409 0.53626 Eigenvalues --- 0.55092 0.56550 0.57175 0.58593 0.61188 Eigenvalues --- 0.64370 0.68096 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.03680876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66577 0.33423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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0.00000 2.51791 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 -0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 0.00000 -0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 -0.00000 0.00000 0.00000 2.14199 A15 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 -0.00000 -0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 -0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 -0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 0.00000 -0.00000 -0.00000 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2.11653 A59 2.08744 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 0.00000 -0.00000 0.00000 -0.00000 2.07921 A61 2.10659 -0.00000 0.00000 -0.00000 0.00000 2.10659 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 -0.00000 -0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 -0.00000 0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 0.00000 0.00000 2.08741 A71 2.09320 0.00000 0.00000 -0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 0.00000 0.00000 -0.00000 0.00000 3.14164 A77 3.14161 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0.00001 0.00001 -0.86528 D37 2.91710 0.00000 -0.00000 0.00001 0.00001 2.91711 D38 1.61312 -0.00000 -0.00000 0.00001 0.00001 1.61313 D39 -0.04033 0.00000 0.00000 -0.00000 -0.00000 -0.04033 D40 -2.56039 0.00000 0.00000 0.00000 0.00000 -2.56038 D41 2.45141 -0.00000 0.00000 -0.00001 -0.00001 2.45140 D42 -0.06865 -0.00000 0.00000 -0.00000 -0.00000 -0.06865 D43 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D44 2.66882 0.00000 -0.00000 0.00000 0.00000 2.66883 D45 -2.39645 0.00000 0.00000 -0.00000 -0.00000 -2.39645 D46 0.19830 0.00000 -0.00000 0.00000 0.00000 0.19830 D47 -2.87199 0.00000 -0.00000 0.00001 0.00001 -2.87198 D48 0.28457 0.00000 -0.00000 0.00001 0.00001 0.28458 D49 -0.28301 -0.00000 -0.00000 0.00001 0.00001 -0.28301 D50 2.87354 -0.00000 -0.00000 0.00001 0.00001 2.87355 D51 2.29676 -0.00000 -0.00000 0.00001 0.00001 2.29677 D52 -0.82987 -0.00000 -0.00000 0.00002 0.00001 -0.82986 D53 0.06576 -0.00000 0.00001 -0.00002 -0.00002 0.06574 D54 3.06846 0.00000 0.00000 -0.00001 -0.00001 3.06845 D55 -2.48076 -0.00000 0.00000 -0.00002 -0.00002 -2.48078 D56 0.52194 0.00000 0.00000 -0.00001 -0.00001 0.52193 D57 1.23358 -0.00000 0.00001 -0.00003 -0.00002 1.23356 D58 -2.04691 0.00000 0.00000 -0.00002 -0.00001 -2.04692 D59 -0.20535 -0.00000 0.00000 -0.00001 -0.00001 -0.20536 D60 -2.55785 -0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 0.00000 0.00000 -0.03029 D63 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91693 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 0.00000 0.00000 -0.00001 -0.00000 0.51038 D69 0.50699 0.00000 0.00000 -0.00000 0.00000 0.50699 D70 -2.43310 0.00000 0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 -0.00000 -0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 -0.00000 0.00000 -0.00000 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0.01363 D91 0.00568 0.00000 -0.00000 -0.00000 -0.00000 0.00568 D92 -3.12918 -0.00000 -0.00000 -0.00000 -0.00000 -3.12918 D93 3.13595 -0.00000 0.00000 -0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13205 0.00000 0.00000 0.00000 0.00000 3.13206 D100 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D101 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D104 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D105 0.00238 0.00000 -0.00000 0.00000 -0.00000 0.00238 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000020 0.000004 NO Predicted change in Energy=-3.795775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636905 5.304884 7.292632 2 9 0 -1.112318 7.928929 3.839619 3 9 0 3.889904 9.619469 3.879536 4 8 0 3.111910 5.625452 4.902898 5 1 0 3.255983 5.387751 3.965293 6 7 0 5.261648 7.451523 0.951915 7 7 0 4.353230 6.048885 2.459972 8 7 0 4.952815 7.085679 3.083769 9 7 0 2.052646 7.543060 8.479018 10 7 0 -0.385725 9.409315 15.450007 11 6 0 4.561674 6.314316 1.182955 12 6 0 5.485905 7.911102 2.171150 13 6 0 4.938236 7.172783 4.535980 14 6 0 3.537415 6.927706 5.062589 15 6 0 2.418964 8.006991 4.925736 16 6 0 1.062361 7.512968 4.591955 17 6 0 0.117060 8.365565 4.152978 18 6 0 0.347517 9.796694 4.257178 19 6 0 1.635691 10.182256 4.203026 20 6 0 2.660495 9.346053 4.363890 21 6 0 3.072427 7.578962 6.295719 22 6 0 2.291764 6.919471 7.363196 23 6 0 1.000773 5.525857 8.868912 24 6 0 1.320359 6.766158 9.350004 25 6 0 0.952475 7.318226 10.667602 26 6 0 0.308944 6.531145 11.632077 27 6 0 -0.038578 7.064134 12.863001 28 6 0 0.260165 8.402504 13.146014 29 6 0 0.906665 9.198292 12.194188 30 6 0 1.248490 8.654638 10.964974 31 6 0 -0.097627 8.960181 14.422263 32 1 0 4.195779 5.665619 0.400360 33 1 0 6.012016 8.816007 2.438635 34 1 0 0.832094 6.462162 4.717011 35 1 0 -0.482299 10.433346 4.558875 36 1 0 3.700066 8.372158 6.689691 37 1 0 0.433116 4.738986 9.343527 38 1 0 0.080473 5.490878 11.427617 39 1 0 -0.536028 6.451624 13.606354 40 1 0 1.135949 10.233586 12.420340 41 1 0 1.748722 9.261439 10.219792 42 1 0 5.324488 8.148081 4.821108 43 1 0 5.582449 6.391167 4.947645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134894 0.000000 3 F 5.944819 5.280317 0.000000 4 O 2.826523 4.927542 4.195797 0.000000 5 H 3.701279 5.055238 4.279795 0.977938 0.000000 6 N 7.612589 7.013857 3.892640 4.854501 4.166808 7 N 5.593439 5.942238 3.870259 2.772735 1.976623 8 N 5.646327 6.169944 2.860615 2.971602 2.557201 9 N 2.567058 5.629380 5.370496 4.193793 5.144618 10 N 9.353083 11.726917 12.336975 11.738508 12.701719 11 C 6.848458 6.469854 4.318201 4.051460 3.210102 12 C 6.916411 6.805928 2.895569 4.280478 3.815599 13 C 4.689025 6.137253 2.741568 2.421637 2.518332 14 C 3.349414 4.911020 2.961326 1.379283 1.911733 15 C 3.676301 3.695361 2.420390 2.480408 2.912639 16 C 3.535448 2.338431 3.597205 2.803579 3.117889 17 C 4.640595 1.341720 3.985148 4.127920 4.330755 18 C 5.572509 2.407077 3.566865 5.045600 5.289909 19 C 5.773597 3.572268 2.345816 4.840817 5.066472 20 C 5.094734 4.064138 1.349371 3.786446 4.022640 21 C 2.868098 4.864873 3.266478 2.399522 3.204057 22 C 1.743763 5.002237 4.688276 2.898308 3.849887 23 C 1.714104 5.961015 7.070969 4.494005 5.399123 24 C 2.543286 6.134680 6.683559 4.928247 5.885725 25 C 3.989037 7.159447 7.746098 6.384391 7.345327 26 C 4.700850 8.043394 9.080910 7.345663 8.292887 27 C 6.077106 9.128100 10.132391 8.680935 9.635020 28 C 6.764078 9.418969 10.026147 9.153875 10.116783 29 C 6.302153 8.688291 8.843672 8.413751 9.367723 30 C 4.985762 7.541270 7.623083 7.028305 7.981110 31 C 8.197649 10.681078 11.290888 10.584888 11.548038 32 H 7.360800 6.717661 5.275525 4.631332 3.697185 33 H 7.418279 7.314765 2.687956 4.966170 4.656107 34 H 2.936126 2.588814 4.474389 2.435611 2.755845 35 H 6.185917 2.680739 4.498895 6.012698 6.307544 36 H 3.745442 5.610562 3.080389 3.329106 4.065247 37 H 2.444488 6.546533 8.100845 5.261269 6.108591 38 H 4.422125 8.058819 9.409068 7.195811 8.110536 39 H 6.774935 9.894628 11.146080 9.473129 10.414473 40 H 7.129969 9.164874 8.994817 9.036108 9.973188 41 H 4.922915 7.118127 6.701618 6.583923 7.509730 42 H 5.271667 6.514892 2.260436 3.356464 3.553949 43 H 4.716597 6.957897 3.798355 2.586867 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614693 6.142385 0.000000 10 N 15.681851 14.229940 13.668326 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414427 12 C 1.322135 2.198687 1.341038 7.191100 14.596188 13 C 3.609407 2.432116 1.454894 4.900131 12.347575 14 C 4.488320 2.865571 2.438041 3.775604 11.377515 15 C 4.917383 3.695342 3.265281 3.602115 10.981487 16 C 5.557669 4.185535 4.194381 4.011338 11.117121 17 C 6.127730 5.116484 5.115256 4.810159 11.356279 18 C 6.369715 5.772499 5.471312 5.080380 11.223508 19 C 5.583386 5.244808 4.673847 5.042153 11.453302 20 C 4.690076 4.166721 3.464495 4.533712 11.497193 21 C 5.776259 4.323719 3.754438 2.409988 9.955401 22 C 7.085748 5.389728 5.042054 1.300423 8.874952 23 C 9.194677 7.251692 7.177712 2.308151 7.766237 24 C 9.302225 7.562098 7.250002 1.377838 6.863457 25 C 10.629267 8.974494 8.577372 2.459842 5.388398 26 C 11.808567 10.035753 9.744056 3.742493 4.831461 27 C 13.042870 11.337624 10.979428 4.880768 3.508986 28 C 13.214207 11.682645 11.180508 5.072719 2.596002 29 C 12.182192 10.795950 10.189907 4.225583 3.509296 30 C 10.854229 9.421487 8.848562 2.839410 4.832775 31 C 14.575602 13.091302 12.553173 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170879 33 H 2.152953 3.226296 2.128883 7.333706 14.511337 34 H 5.897096 4.202787 4.476225 4.100096 11.196696 35 H 7.409073 6.856473 6.551586 5.490648 10.939594 36 H 6.017324 4.869778 4.028285 2.569647 9.721755 37 H 10.054439 8.029101 8.069647 3.351579 7.731208 38 H 11.850277 9.949196 9.793003 4.098190 5.634812 39 H 13.955203 12.178213 11.885042 5.846541 3.488493 40 H 12.501442 11.272602 10.566425 4.859349 3.489096 41 H 10.075217 8.793109 8.119296 2.464850 5.650919 42 H 3.931895 3.305288 2.070069 4.944827 12.131395 43 H 4.146460 2.795828 2.086341 5.124155 12.451021 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622720 1.516470 0.000000 15 C 4.633008 4.123478 2.682265 1.560293 0.000000 16 C 5.030232 5.058315 3.891178 2.586488 1.481837 17 C 5.725666 5.740965 4.981281 3.820165 2.454485 18 C 6.271914 5.857474 5.295030 4.365229 2.817960 19 C 5.713420 4.910276 4.480468 3.866199 2.422314 20 C 4.787928 3.853587 3.152907 2.665627 1.472106 21 C 5.473348 4.790330 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880867 2.616200 2.672094 23 C 8.507386 8.406296 6.081963 4.784122 4.869899 24 C 8.798351 8.378461 6.035661 4.829426 4.724483 25 C 10.197680 9.648481 7.314658 6.184705 5.966071 26 C 11.283479 10.872643 8.496861 7.330652 7.183684 27 C 12.575692 12.064533 9.701534 8.582118 8.362336 28 C 12.883256 12.165421 9.875689 8.846307 8.508220 29 C 11.955069 11.094485 8.888442 7.933228 7.519085 30 C 10.589721 9.789784 7.559238 6.561982 6.185616 31 C 14.282470 13.504302 11.238029 10.244412 9.870452 32 H 1.080344 3.137247 4.463871 4.874699 5.396122 33 H 3.152567 1.080367 2.872638 4.071175 4.444120 34 H 5.140153 5.498981 4.171110 2.766752 2.224459 35 H 7.335183 6.905245 6.325662 5.357363 3.799883 36 H 5.941483 4.880472 2.758629 2.181824 2.210454 37 H 9.280172 9.329308 7.023673 5.723075 5.842972 38 H 11.212151 10.989012 8.597752 7.384342 7.353490 39 H 13.429306 13.006062 10.618819 9.477104 9.300767 40 H 12.384470 11.373739 9.273027 8.416197 7.922937 41 H 9.912752 8.976112 6.844063 5.936536 5.481778 42 H 4.144965 2.665425 1.087058 2.177443 2.910829 43 H 3.901382 3.166773 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368357 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734204 4.061911 3.636030 2.650332 22 C 3.089248 4.138360 4.658955 4.589430 3.875577 23 C 4.716436 5.575385 6.319405 6.622361 6.135454 24 C 4.823207 5.569121 6.005618 6.185510 5.771755 25 C 6.079760 6.650951 6.899443 7.103533 6.838581 26 C 7.148073 7.703171 8.065633 8.383416 8.141256 27 C 8.356059 8.808089 9.037486 9.355267 9.204729 28 C 8.637519 8.994250 8.997934 9.221530 9.153009 29 C 7.788357 8.122682 7.979152 8.084450 8.025667 30 C 6.477147 6.911366 6.863715 6.943161 6.785730 31 C 10.003747 10.288725 10.209156 10.436985 10.436810 32 H 5.549818 6.165047 6.837393 6.435397 5.622478 33 H 5.552817 6.155679 6.029543 4.912427 3.901313 34 H 1.082984 2.110059 3.400788 3.840449 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331273 36 H 3.477958 4.390090 4.380184 3.704268 2.727367 37 H 5.537902 6.339855 7.173471 7.582883 7.140243 38 H 7.195779 7.822118 8.368188 8.753425 8.450748 39 H 9.216328 9.667265 9.968814 10.346814 10.198952 40 H 8.287991 8.536797 8.212778 8.232656 8.247324 41 H 5.933025 6.345954 6.148385 6.087869 5.927063 42 H 4.315276 5.254618 5.273157 4.257596 2.956526 43 H 4.670776 5.865170 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100122 4.722893 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450744 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518153 4.955108 3.765077 2.422233 30 C 5.126965 4.131831 3.774137 2.485890 1.400732 31 C 8.831632 7.726844 6.621236 5.705456 4.230391 32 H 6.299052 7.326562 9.052291 9.464426 10.893410 33 H 5.004854 6.456658 8.791251 8.601195 9.775387 34 H 2.959502 3.056479 4.259507 4.668559 6.013058 35 H 4.878546 5.282704 6.697713 6.297043 7.005646 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931588 3.482929 1.080121 2.212842 2.945401 38 H 6.296687 4.842541 2.719403 2.734984 2.162687 39 H 8.230263 6.869666 5.065783 4.654205 3.406304 40 H 6.950393 6.155808 5.898612 4.635086 3.406622 41 H 4.470042 3.733610 4.042137 2.677023 2.147235 42 H 2.751391 4.143563 6.477290 6.201102 7.347424 43 H 3.086805 4.116138 6.092359 6.138956 7.417142 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916716 13.236429 13.617316 12.743329 11.368018 33 H 11.057351 12.179744 12.161527 11.017331 9.768095 34 H 6.935171 8.214475 8.668340 7.962421 6.634560 35 H 8.116860 8.972568 8.855197 7.858281 6.870046 36 H 6.270265 7.334722 7.315596 6.227766 4.936402 37 H 2.909419 4.244468 5.283009 5.313749 4.315815 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611590 9.726740 9.747624 8.659239 7.390362 43 H 8.515344 9.731479 9.979250 9.069470 7.753370 31 32 33 34 35 31 C 0.000000 32 H 15.030012 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064611 5.530130 6.128880 0.000000 35 H 9.980210 7.868220 7.020494 4.186040 0.000000 36 H 8.634866 6.864894 4.859382 3.970493 5.126505 37 H 6.625235 9.746616 9.768509 4.953097 7.493771 38 H 4.586468 11.771436 11.271269 6.822065 8.480821 39 H 2.674091 14.050128 13.159983 8.994014 9.885033 40 H 2.674128 13.217746 11.199107 8.582380 8.028777 41 H 4.600057 10.739612 8.883721 6.241534 6.196514 42 H 11.056266 5.194191 2.568073 4.799455 6.245797 43 H 11.341582 4.809062 3.515610 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622022 2.243465 0.000000 39 H 8.335057 4.695111 2.459675 0.000000 40 H 6.548278 6.336512 4.959113 4.301787 0.000000 41 H 4.130397 4.790745 4.296397 4.958220 2.482534 42 H 2.486073 7.483296 8.843438 10.695989 8.924210 43 H 3.240743 6.969154 8.548234 10.602483 9.506667 41 42 43 41 H 0.000000 42 H 6.570499 0.000000 43 H 7.122601 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2485672790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000038 -0.000020 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3306 2657. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2795 111. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000104 -0.000000101 -0.000001163 2 9 0.000000065 0.000001559 0.000000031 3 9 0.000000056 0.000001258 0.000000922 4 8 -0.000000046 0.000000810 -0.000000838 5 1 0.000000013 0.000001342 -0.000000906 6 7 0.000000202 0.000002611 0.000000024 7 7 0.000000074 0.000001862 -0.000000621 8 7 0.000000040 0.000001612 -0.000000174 9 7 0.000000008 -0.000000664 0.000000008 10 7 -0.000000164 -0.000003812 0.000000904 11 6 0.000000225 0.000002638 -0.000000496 12 6 0.000000096 0.000002158 0.000000112 13 6 0.000000084 0.000001002 -0.000000075 14 6 -0.000000043 0.000000875 -0.000000258 15 6 0.000000099 0.000000836 0.000000157 16 6 -0.000000001 0.000001158 -0.000000076 17 6 0.000000204 0.000001159 0.000000389 18 6 0.000000065 0.000001521 0.000000903 19 6 0.000000043 0.000001228 0.000001182 20 6 0.000000473 0.000001171 0.000001009 21 6 -0.000000003 0.000000229 0.000000019 22 6 -0.000000076 -0.000000230 -0.000000393 23 6 -0.000000211 -0.000000890 -0.000000982 24 6 -0.000000048 -0.000001099 -0.000000411 25 6 -0.000000145 -0.000001698 -0.000000192 26 6 -0.000000210 -0.000002167 -0.000000453 27 6 -0.000000167 -0.000002568 -0.000000241 28 6 -0.000000171 -0.000002705 0.000000487 29 6 -0.000000158 -0.000002448 0.000000778 30 6 -0.000000102 -0.000001689 0.000000512 31 6 -0.000000097 -0.000003568 0.000000126 32 1 0.000000143 0.000002894 -0.000000783 33 1 0.000000177 0.000001895 0.000000689 34 1 0.000000041 0.000001102 -0.000000589 35 1 0.000000189 0.000001163 0.000001236 36 1 0.000000046 0.000000009 0.000000388 37 1 -0.000000176 -0.000001059 -0.000001372 38 1 -0.000000188 -0.000002002 -0.000001028 39 1 -0.000000198 -0.000002995 -0.000000630 40 1 -0.000000059 -0.000002531 0.000001157 41 1 -0.000000047 -0.000001518 0.000000756 42 1 0.000000082 0.000000845 0.000000357 43 1 -0.000000011 0.000000805 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003812 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000071 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 22 23 24 25 26 27 28 29 30 39 DE= 6.82D-12 DEPred=-3.80D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00004 0.00165 0.00253 0.00642 0.00849 Eigenvalues --- 0.01240 0.01398 0.01487 0.01598 0.01737 Eigenvalues --- 0.01795 0.01870 0.01887 0.02054 0.02076 Eigenvalues --- 0.02097 0.02141 0.02151 0.02164 0.02182 Eigenvalues --- 0.02185 0.02205 0.02208 0.02216 0.02351 Eigenvalues --- 0.02431 0.02497 0.02513 0.02543 0.02587 Eigenvalues --- 0.02946 0.03276 0.04433 0.05083 0.05697 Eigenvalues --- 0.05793 0.05960 0.06690 0.06744 0.07153 Eigenvalues --- 0.07741 0.08592 0.09127 0.09848 0.12295 Eigenvalues --- 0.13006 0.14512 0.15772 0.15879 0.15952 Eigenvalues --- 0.15988 0.15999 0.16007 0.16018 0.16090 Eigenvalues --- 0.16583 0.17114 0.17960 0.19214 0.21114 Eigenvalues --- 0.22010 0.22549 0.22683 0.22899 0.23817 Eigenvalues --- 0.23946 0.24336 0.24519 0.24570 0.24997 Eigenvalues --- 0.25458 0.25547 0.26060 0.28093 0.29105 Eigenvalues --- 0.29924 0.30105 0.30749 0.32414 0.33167 Eigenvalues --- 0.33374 0.33824 0.34355 0.34956 0.35004 Eigenvalues --- 0.35035 0.35255 0.35290 0.35375 0.35433 Eigenvalues --- 0.35450 0.35472 0.35579 0.35708 0.35947 Eigenvalues --- 0.36058 0.36844 0.39997 0.41796 0.42418 Eigenvalues --- 0.42819 0.43857 0.45783 0.45852 0.46396 Eigenvalues --- 0.46664 0.47667 0.48112 0.49422 0.50046 Eigenvalues --- 0.50582 0.51006 0.52129 0.52489 0.54074 Eigenvalues --- 0.55127 0.56632 0.57963 0.58840 0.61764 Eigenvalues --- 0.64376 0.67961 1.29650 Eigenvalue 1 is 4.47D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49339 0.48760 0.47475 0.46896 -0.09353 D75 D78 D80 D77 D79 1 -0.08881 -0.08857 -0.08479 -0.08385 -0.08007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.37585434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20493 0.79507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51791 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.545382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636874 5.304901 7.292617 2 9 0 -1.112327 7.928936 3.839608 3 9 0 3.889890 9.619470 3.879508 4 8 0 3.111905 5.625458 4.902898 5 1 0 3.255991 5.387751 3.965297 6 7 0 5.261675 7.451500 0.951922 7 7 0 4.353260 6.048866 2.459985 8 7 0 4.952825 7.085674 3.083778 9 7 0 2.052635 7.543068 8.479014 10 7 0 -0.385688 9.409294 15.450028 11 6 0 4.561713 6.314287 1.182967 12 6 0 5.485913 7.911095 2.171155 13 6 0 4.938231 7.172793 4.535988 14 6 0 3.537406 6.927714 5.062587 15 6 0 2.418956 8.006995 4.925725 16 6 0 1.062352 7.512973 4.591940 17 6 0 0.117050 8.365571 4.152969 18 6 0 0.347507 9.796700 4.257175 19 6 0 1.635680 10.182259 4.203021 20 6 0 2.660487 9.346057 4.363877 21 6 0 3.072411 7.578972 6.295712 22 6 0 2.291745 6.919482 7.363188 23 6 0 1.000747 5.525871 8.868900 24 6 0 1.320345 6.766166 9.349998 25 6 0 0.952471 7.318229 10.667601 26 6 0 0.308950 6.531142 11.632079 27 6 0 -0.038561 7.064125 12.863008 28 6 0 0.260182 8.402494 13.146024 29 6 0 0.906671 9.198288 12.194196 30 6 0 1.248486 8.654640 10.964976 31 6 0 -0.097600 8.960165 14.422279 32 1 0 4.195836 5.665576 0.400375 33 1 0 6.012010 8.816010 2.438636 34 1 0 0.832087 6.462166 4.716988 35 1 0 -0.482307 10.433351 4.558882 36 1 0 3.700047 8.372170 6.689687 37 1 0 0.433084 4.739002 9.343512 38 1 0 0.080481 5.490875 11.427617 39 1 0 -0.536003 6.451610 13.606363 40 1 0 1.135955 10.233581 12.420350 41 1 0 1.748710 9.261445 10.219792 42 1 0 5.324475 8.148096 4.821109 43 1 0 5.582444 6.391185 4.947667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134874 0.000000 3 F 5.944822 5.280311 0.000000 4 O 2.826522 4.927549 4.195798 0.000000 5 H 3.701279 5.055257 4.279794 0.977938 0.000000 6 N 7.612587 7.013885 3.892640 4.854498 4.166804 7 N 5.593440 5.942278 3.870267 2.772736 1.976623 8 N 5.646327 6.169963 2.860619 2.971601 2.557199 9 N 2.567058 5.629384 5.370513 4.193791 5.144619 10 N 9.353082 11.726948 12.337004 11.738505 12.701719 11 C 6.848457 6.469897 4.318207 4.051459 3.210099 12 C 6.916410 6.805941 2.895566 4.280475 3.815595 13 C 4.689028 6.137259 2.741572 2.421638 2.518332 14 C 3.349415 4.911023 2.961329 1.379283 1.911734 15 C 3.676295 3.695362 2.420391 2.480407 2.912643 16 C 3.535437 2.338431 3.597202 2.803582 3.117900 17 C 4.640577 1.341720 3.985144 4.127925 4.330772 18 C 5.572489 2.407078 3.566865 5.045604 5.289925 19 C 5.773580 3.572266 2.345816 4.840816 5.066481 20 C 5.094728 4.064138 1.349370 3.786447 4.022646 21 C 2.868098 4.864870 3.266488 2.399522 3.204058 22 C 1.743763 5.002232 4.688286 2.898307 3.849888 23 C 1.714104 5.961005 7.070978 4.494004 5.399122 24 C 2.543286 6.134682 6.683575 4.928245 5.885725 25 C 3.989037 7.159458 7.746118 6.384389 7.345327 26 C 4.700849 8.043411 9.080929 7.345658 8.292885 27 C 6.077106 9.128123 10.132413 8.680930 9.635018 28 C 6.764078 9.418993 10.026173 9.153872 10.116783 29 C 6.302153 8.688311 8.843700 8.413750 9.367725 30 C 4.985762 7.541284 7.623108 7.028304 7.981112 31 C 8.197648 10.681106 11.290916 10.584885 11.548038 32 H 7.360799 6.717717 5.275533 4.631331 3.697183 33 H 7.418277 7.314766 2.687945 4.966167 4.656102 34 H 2.936121 2.588814 4.474383 2.435613 2.755851 35 H 6.185890 2.680742 4.498896 6.012698 6.307559 36 H 3.745444 5.610558 3.080406 3.329106 4.065248 37 H 2.444488 6.546521 8.100853 5.261267 6.108590 38 H 4.422123 8.058835 9.409083 7.195804 8.110532 39 H 6.774934 9.894653 11.146102 9.473123 10.414470 40 H 7.129969 9.164895 8.994847 9.036108 9.973191 41 H 4.922916 7.118136 6.701644 6.583924 7.509734 42 H 5.271671 6.514891 2.260440 3.356465 3.553948 43 H 4.716602 6.957905 3.798359 2.586871 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614698 6.142385 0.000000 10 N 15.681860 14.229944 13.668323 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812661 15.414437 12 C 1.322135 2.198687 1.341038 7.191101 14.596189 13 C 3.609407 2.432116 1.454894 4.900125 12.347563 14 C 4.488320 2.865576 2.438042 3.775604 11.377514 15 C 4.917391 3.695359 3.265287 3.602122 10.981503 16 C 5.557681 4.185560 4.194391 4.011348 11.117146 17 C 6.127756 5.116522 5.115274 4.810162 11.356304 18 C 6.369750 5.772540 5.471333 5.080378 11.223529 19 C 5.583415 5.244840 4.673863 5.042152 11.453321 20 C 4.690092 4.166744 3.464506 4.533719 11.497214 21 C 5.776263 4.323726 3.754441 2.409988 9.955401 22 C 7.085750 5.389733 5.042055 1.300423 8.874953 23 C 9.194677 7.251693 7.177711 2.308151 7.766236 24 C 9.302228 7.562101 7.250001 1.377838 6.863456 25 C 10.629271 8.974497 8.577371 2.459842 5.388398 26 C 11.808569 10.035753 9.744051 3.742492 4.831460 27 C 13.042873 11.337625 10.979424 4.880767 3.508986 28 C 13.214214 11.682649 11.180506 5.072720 2.596002 29 C 12.182202 10.795957 10.189908 4.225584 3.509296 30 C 10.854238 9.421494 8.848563 2.839411 4.832775 31 C 14.575610 13.091306 12.553171 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566370 16.170894 33 H 2.152953 3.226296 2.128883 7.333703 14.511334 34 H 5.897097 4.202801 4.476228 4.100113 11.196726 35 H 7.409111 6.856514 6.551606 5.490638 10.939611 36 H 6.017329 4.869785 4.028288 2.569644 9.721751 37 H 10.054437 8.029101 8.069647 3.351580 7.731206 38 H 11.850275 9.949192 9.792996 4.098188 5.634812 39 H 13.955204 12.178212 11.885036 5.846541 3.488493 40 H 12.501455 11.272611 10.566428 4.859351 3.489096 41 H 10.075229 8.793119 8.119300 2.464852 5.650918 42 H 3.931895 3.305289 2.070069 4.944822 12.131384 43 H 4.146460 2.795825 2.086341 5.124139 12.450991 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059180 3.622719 1.516470 0.000000 15 C 4.633024 4.123479 2.682263 1.560291 0.000000 16 C 5.030255 5.058319 3.891181 2.586489 1.481838 17 C 5.725706 5.740978 4.981286 3.820166 2.454485 18 C 6.271961 5.857491 5.295033 4.365229 2.817961 19 C 5.713458 4.910291 4.480468 3.866196 2.422312 20 C 4.787951 3.853593 3.152906 2.665627 1.472107 21 C 5.473355 4.790331 2.596709 1.470019 1.577046 22 C 6.611667 6.176019 3.880865 2.616201 2.672095 23 C 8.507387 8.406295 6.081961 4.784122 4.869899 24 C 8.798355 8.378461 6.035655 4.829426 4.724489 25 C 10.197686 9.648480 7.314650 6.184705 5.966080 26 C 11.283482 10.872640 8.496850 7.330650 7.183693 27 C 12.575696 12.064530 9.701522 8.582117 8.362348 28 C 12.883265 12.165422 9.875679 8.846306 8.508234 29 C 11.955080 11.094488 8.888434 7.933229 7.519099 30 C 10.589732 9.789787 7.559232 6.561984 6.185628 31 C 14.282480 13.504302 11.238017 10.244411 9.870467 32 H 1.080343 3.137247 4.463871 4.874704 5.396141 33 H 3.152567 1.080367 2.872638 4.071172 4.444114 34 H 5.140164 5.498978 4.171111 2.766753 2.224460 35 H 7.335232 6.905264 6.325662 5.357360 3.799882 36 H 5.941490 4.880474 2.758627 2.181824 2.210454 37 H 9.280172 9.329306 7.023672 5.723076 5.842971 38 H 11.212150 10.989006 8.597740 7.384338 7.353498 39 H 13.429309 13.006058 10.618807 9.477102 9.300779 40 H 12.384485 11.373745 9.273020 8.416199 7.922953 41 H 9.912766 8.976117 6.844059 5.936539 5.481790 42 H 4.144965 2.665424 1.087058 2.177443 2.910824 43 H 3.901380 3.166775 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757726 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358885 1.332417 0.000000 21 C 2.635817 3.734199 4.061903 3.636021 2.650332 22 C 3.089248 4.138354 4.658944 4.589421 3.875578 23 C 4.716435 5.575376 6.319392 6.622350 6.135454 24 C 4.823215 5.569122 6.005614 6.185507 5.771761 25 C 6.079774 6.650960 6.899446 7.103537 6.838592 26 C 7.148089 7.703184 8.065641 8.383422 8.141268 27 C 8.356079 8.808107 9.037498 9.355278 9.204744 28 C 8.637539 8.994269 8.997948 9.221543 9.153026 29 C 7.788377 8.122699 7.979164 8.084462 8.025684 30 C 6.477163 6.911378 6.863720 6.943168 6.785744 31 C 10.003770 10.288748 10.209174 10.437001 10.436829 32 H 5.549847 6.165098 6.837451 6.435444 5.622507 33 H 5.552813 6.155679 6.029547 4.912428 3.901308 34 H 1.082984 2.110059 3.400789 3.840445 3.432865 35 H 3.303888 2.190824 1.088550 2.162303 3.331274 36 H 3.477959 4.390085 4.380174 3.704260 2.727368 37 H 5.537900 6.339843 7.173455 7.582871 7.140241 38 H 7.195793 7.822130 8.368194 8.753429 8.450757 39 H 9.216348 9.667284 9.968828 10.346825 10.198967 40 H 8.288012 8.536815 8.212791 8.232670 8.247343 41 H 5.933040 6.345963 6.148387 6.087874 5.927077 42 H 4.315274 5.254615 5.273152 4.257588 2.956519 43 H 4.670779 5.865175 6.283222 5.523014 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722893 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488815 5.518154 4.955107 3.765077 2.422233 30 C 5.126967 4.131832 3.774137 2.485891 1.400732 31 C 8.831633 7.726844 6.621235 5.705456 4.230391 32 H 6.299061 7.326568 9.052293 9.464433 10.893420 33 H 5.004851 6.456655 8.791249 8.601192 9.775384 34 H 2.959506 3.056487 4.259514 4.668575 6.013079 35 H 4.878533 5.282686 6.697691 6.297031 7.005642 36 H 1.085497 2.132421 4.487383 3.914012 4.948107 37 H 4.931588 3.482929 1.080121 2.212841 2.945401 38 H 6.296685 4.842540 2.719402 2.734983 2.162687 39 H 8.230262 6.869665 5.065783 4.654205 3.406304 40 H 6.950395 6.155809 5.898611 4.635087 3.406622 41 H 4.470045 3.733612 4.042137 2.677023 2.147235 42 H 2.751390 4.143562 6.477291 6.201098 7.347418 43 H 3.086800 4.116132 6.092355 6.138943 7.417123 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722665 32 H 11.916722 13.236437 13.617329 12.743346 11.368033 33 H 11.057346 12.179739 12.161525 11.017330 9.768095 34 H 6.935194 8.214501 8.668367 7.962446 6.634582 35 H 8.116862 8.972575 8.855207 7.858286 6.870044 36 H 6.270261 7.334717 7.315592 6.227764 4.936400 37 H 2.909418 4.244467 5.283008 5.313747 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611582 9.726731 9.747615 8.659232 7.390357 43 H 8.515321 9.731453 9.979224 9.069447 7.753350 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451981 4.168720 0.000000 34 H 10.064640 5.530145 6.128872 0.000000 35 H 9.980224 7.868283 7.020498 4.186042 0.000000 36 H 8.634862 6.864903 4.859382 3.970497 5.126489 37 H 6.625233 9.746616 9.768506 4.953102 7.493747 38 H 4.586467 11.771437 11.271261 6.822086 8.480821 39 H 2.674091 14.050134 13.159977 8.994041 9.885043 40 H 2.674128 13.217766 11.199108 8.582406 8.028784 41 H 4.600057 10.739630 8.883722 6.241555 6.196508 42 H 11.056256 5.194191 2.568072 4.799453 6.245788 43 H 11.341553 4.809059 3.515613 4.756484 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622017 2.243465 0.000000 39 H 8.335052 4.695110 2.459675 0.000000 40 H 6.548276 6.336510 4.959113 4.301787 0.000000 41 H 4.130396 4.790744 4.296397 4.958220 2.482534 42 H 2.486072 7.483298 8.843429 10.695978 8.924203 43 H 3.240733 6.969151 8.548211 10.602456 9.506644 41 42 43 41 H 0.000000 42 H 6.570496 0.000000 43 H 7.122585 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2476725184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000035 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2043 1753. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000000139 -0.000001083 2 9 0.000000184 0.000001576 0.000000080 3 9 0.000000194 0.000001336 0.000000975 4 8 -0.000000010 0.000000858 -0.000000848 5 1 -0.000000001 0.000001335 -0.000000987 6 7 0.000000158 0.000002660 0.000000079 7 7 0.000000064 0.000001992 -0.000000569 8 7 0.000000039 0.000001666 -0.000000171 9 7 -0.000000052 -0.000000684 -0.000000024 10 7 -0.000000202 -0.000003821 0.000000759 11 6 0.000000133 0.000002595 -0.000000553 12 6 0.000000197 0.000001986 0.000000215 13 6 0.000000170 0.000000970 -0.000000201 14 6 0.000000017 0.000000679 -0.000000242 15 6 0.000000082 0.000001056 0.000000047 16 6 0.000000108 0.000001091 -0.000000033 17 6 -0.000000043 0.000001362 0.000000292 18 6 0.000000149 0.000001156 0.000000968 19 6 0.000000315 0.000001411 0.000001150 20 6 0.000000036 0.000001087 0.000000908 21 6 -0.000000022 0.000000209 0.000000075 22 6 -0.000000042 -0.000000253 -0.000000281 23 6 -0.000000134 -0.000000898 -0.000000992 24 6 -0.000000088 -0.000001094 -0.000000443 25 6 -0.000000112 -0.000001685 -0.000000166 26 6 -0.000000206 -0.000002123 -0.000000497 27 6 -0.000000200 -0.000002654 -0.000000315 28 6 -0.000000171 -0.000002793 0.000000364 29 6 -0.000000098 -0.000002408 0.000000694 30 6 -0.000000053 -0.000001795 0.000000480 31 6 -0.000000138 -0.000003421 0.000000532 32 1 0.000000083 0.000002930 -0.000000828 33 1 0.000000171 0.000001901 0.000000678 34 1 0.000000006 0.000001050 -0.000000543 35 1 0.000000147 0.000001200 0.000001217 36 1 0.000000046 0.000000067 0.000000409 37 1 -0.000000176 -0.000001048 -0.000001376 38 1 -0.000000207 -0.000002000 -0.000001028 39 1 -0.000000237 -0.000002978 -0.000000609 40 1 -0.000000065 -0.000002500 0.000001187 41 1 -0.000000033 -0.000001516 0.000000755 42 1 0.000000086 0.000000857 0.000000365 43 1 -0.000000015 0.000000779 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003821 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000033 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 23 24 25 26 27 28 29 30 40 DE= -1.23D-11 DEPred=-2.55D-11 R= 4.82D-01 Trust test= 4.82D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00009 0.00115 0.00276 0.00744 0.00870 Eigenvalues --- 0.01149 0.01430 0.01474 0.01585 0.01763 Eigenvalues --- 0.01793 0.01841 0.01889 0.02003 0.02074 Eigenvalues --- 0.02081 0.02099 0.02145 0.02154 0.02181 Eigenvalues --- 0.02184 0.02205 0.02209 0.02216 0.02360 Eigenvalues --- 0.02415 0.02457 0.02515 0.02548 0.02587 Eigenvalues --- 0.02914 0.03228 0.04487 0.05087 0.05712 Eigenvalues --- 0.05738 0.05875 0.06633 0.06730 0.07156 Eigenvalues --- 0.07908 0.08505 0.09137 0.10254 0.12422 Eigenvalues --- 0.13101 0.14465 0.15368 0.15878 0.15980 Eigenvalues --- 0.15988 0.16000 0.16007 0.16016 0.16101 Eigenvalues --- 0.16340 0.16973 0.17899 0.19304 0.20980 Eigenvalues --- 0.22000 0.22349 0.22721 0.22918 0.23828 Eigenvalues --- 0.23917 0.24291 0.24416 0.24575 0.24996 Eigenvalues --- 0.25537 0.25563 0.26050 0.28051 0.28782 Eigenvalues --- 0.29826 0.30097 0.30696 0.31957 0.32912 Eigenvalues --- 0.33045 0.33361 0.34346 0.34951 0.34994 Eigenvalues --- 0.35036 0.35243 0.35292 0.35326 0.35401 Eigenvalues --- 0.35437 0.35473 0.35590 0.35683 0.35944 Eigenvalues --- 0.36062 0.36350 0.39330 0.39938 0.41991 Eigenvalues --- 0.42524 0.43864 0.45777 0.45888 0.46422 Eigenvalues --- 0.46613 0.47440 0.47850 0.49060 0.49985 Eigenvalues --- 0.50681 0.51002 0.51992 0.52257 0.53655 Eigenvalues --- 0.55147 0.56092 0.57214 0.58579 0.60634 Eigenvalues --- 0.64394 0.67485 1.29726 Eigenvalue 1 is 9.49D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49154 0.48638 0.47123 0.46607 -0.08112 D78 D75 D77 D80 D79 1 -0.08055 -0.07930 -0.07872 -0.06979 -0.06796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.97186015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96397 0.03603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51791 R32 2.79262 -0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 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D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.506525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636897 5.304887 7.292628 2 9 0 -1.112317 7.928937 3.839619 3 9 0 3.889907 9.619467 3.879533 4 8 0 3.111908 5.625452 4.902898 5 1 0 3.255980 5.387751 3.965293 6 7 0 5.261653 7.451518 0.951916 7 7 0 4.353227 6.048885 2.459972 8 7 0 4.952816 7.085676 3.083770 9 7 0 2.052645 7.543061 8.479018 10 7 0 -0.385724 9.409312 15.450008 11 6 0 4.561674 6.314315 1.182955 12 6 0 5.485911 7.911097 2.171152 13 6 0 4.938236 7.172780 4.535981 14 6 0 3.537414 6.927706 5.062589 15 6 0 2.418965 8.006991 4.925735 16 6 0 1.062361 7.512971 4.591953 17 6 0 0.117061 8.365570 4.152978 18 6 0 0.347521 9.796699 4.257179 19 6 0 1.635695 10.182259 4.203028 20 6 0 2.660499 9.346053 4.363890 21 6 0 3.072426 7.578962 6.295718 22 6 0 2.291761 6.919472 7.363195 23 6 0 1.000766 5.525860 8.868909 24 6 0 1.320357 6.766159 9.350003 25 6 0 0.952475 7.318227 10.667601 26 6 0 0.308960 6.531139 11.632084 27 6 0 -0.038562 7.064128 12.863008 28 6 0 0.260165 8.402502 13.146015 29 6 0 0.906649 9.198296 12.194183 30 6 0 1.248474 8.654643 10.964968 31 6 0 -0.097627 8.960179 14.422264 32 1 0 4.195777 5.665619 0.400360 33 1 0 6.012026 8.815999 2.438637 34 1 0 0.832092 6.462166 4.717007 35 1 0 -0.482294 10.433352 4.558879 36 1 0 3.700066 8.372157 6.689691 37 1 0 0.433105 4.738991 9.343522 38 1 0 0.080503 5.490868 11.427629 39 1 0 -0.535999 6.451613 13.606366 40 1 0 1.135921 10.233593 12.420330 41 1 0 1.748693 9.261448 10.219781 42 1 0 5.324490 8.148078 4.821109 43 1 0 5.582447 6.391163 4.947647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944819 5.280315 0.000000 4 O 2.826522 4.927543 4.195798 0.000000 5 H 3.701278 5.055239 4.279794 0.977938 0.000000 6 N 7.612589 7.013862 3.892638 4.854502 4.166810 7 N 5.593438 5.942238 3.870255 2.772735 1.976623 8 N 5.646327 6.169946 2.860614 2.971603 2.557202 9 N 2.567058 5.629379 5.370499 4.193792 5.144618 10 N 9.353082 11.726917 12.336980 11.738507 12.701718 11 C 6.848457 6.469856 4.318198 4.051460 3.210103 12 C 6.916412 6.805932 2.895570 4.280479 3.815600 13 C 4.689026 6.137254 2.741568 2.421638 2.518333 14 C 3.349414 4.911020 2.961326 1.379283 1.911733 15 C 3.676300 3.695362 2.420390 2.480407 2.912638 16 C 3.535445 2.338431 3.597205 2.803580 3.117889 17 C 4.640591 1.341720 3.985147 4.127922 4.330756 18 C 5.572505 2.407077 3.566865 5.045601 5.289910 19 C 5.773593 3.572268 2.345816 4.840817 5.066473 20 C 5.094732 4.064138 1.349371 3.786446 4.022640 21 C 2.868098 4.864873 3.266480 2.399522 3.204057 22 C 1.743763 5.002235 4.688277 2.898308 3.849887 23 C 1.714104 5.961012 7.070971 4.494005 5.399122 24 C 2.543286 6.134679 6.683562 4.928246 5.885724 25 C 3.989037 7.159447 7.746102 6.384391 7.345326 26 C 4.700850 8.043406 9.080914 7.345660 8.292886 27 C 6.077106 9.128110 10.132396 8.680933 9.635018 28 C 6.764078 9.418969 10.026152 9.153874 10.116782 29 C 6.302153 8.688282 8.843677 8.413751 9.367723 30 C 4.985762 7.541259 7.623087 7.028306 7.981110 31 C 8.197648 10.681078 11.290893 10.584887 11.548037 32 H 7.360799 6.717661 5.275520 4.631332 3.697185 33 H 7.418281 7.314772 2.687960 4.966171 4.656109 34 H 2.936124 2.588814 4.474388 2.435612 2.755844 35 H 6.185912 2.680739 4.498895 6.012698 6.307545 36 H 3.745443 5.610560 3.080392 3.329106 4.065247 37 H 2.444488 6.546529 8.100846 5.261268 6.108590 38 H 4.422124 8.058840 9.409072 7.195807 8.110533 39 H 6.774935 9.894644 11.146086 9.473126 10.414471 40 H 7.129968 9.164858 8.994821 9.036110 9.973189 41 H 4.922915 7.118106 6.701621 6.583925 7.509731 42 H 5.271668 6.514893 2.260438 3.356464 3.553949 43 H 4.716598 6.957898 3.798356 2.586867 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614692 6.142385 0.000000 10 N 15.681853 14.229939 13.668326 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414427 12 C 1.322135 2.198686 1.341038 7.191102 14.596190 13 C 3.609407 2.432116 1.454894 4.900131 12.347575 14 C 4.488320 2.865570 2.438041 3.775604 11.377515 15 C 4.917384 3.695339 3.265280 3.602116 10.981490 16 C 5.557671 4.185533 4.194381 4.011339 11.117123 17 C 6.127734 5.116484 5.115258 4.810158 11.356279 18 C 6.369720 5.772499 5.471314 5.080379 11.223508 19 C 5.583390 5.244807 4.673848 5.042152 11.453302 20 C 4.690078 4.166719 3.464496 4.533712 11.497195 21 C 5.776260 4.323718 3.754438 2.409988 9.955401 22 C 7.085749 5.389727 5.042055 1.300423 8.874952 23 C 9.194678 7.251691 7.177712 2.308151 7.766236 24 C 9.302226 7.562097 7.250002 1.377838 6.863456 25 C 10.629268 8.974493 8.577372 2.459842 5.388397 26 C 11.808567 10.035751 9.744053 3.742492 4.831461 27 C 13.042870 11.337622 10.979426 4.880767 3.508986 28 C 13.214209 11.682644 11.180509 5.072720 2.596002 29 C 12.182195 10.795951 10.189909 4.225584 3.509295 30 C 10.854232 9.421488 8.848564 2.839411 4.832775 31 C 14.575603 13.091301 12.553174 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170878 33 H 2.152953 3.226296 2.128882 7.333708 14.511340 34 H 5.897096 4.202785 4.476225 4.100099 11.196699 35 H 7.409078 6.856473 6.551588 5.490646 10.939592 36 H 6.017325 4.869778 4.028285 2.569647 9.721755 37 H 10.054439 8.029100 8.069648 3.351580 7.731206 38 H 11.850276 9.949192 9.792999 4.098188 5.634812 39 H 13.955203 12.178211 11.885039 5.846540 3.488494 40 H 12.501446 11.272603 10.566429 4.859351 3.489096 41 H 10.075220 8.793111 8.119301 2.464852 5.650918 42 H 3.931895 3.305288 2.070069 4.944827 12.131395 43 H 4.146460 2.795829 2.086341 5.124154 12.451019 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633007 4.123479 2.682264 1.560293 0.000000 16 C 5.030232 5.058317 3.891179 2.586488 1.481837 17 C 5.725668 5.740970 4.981282 3.820165 2.454485 18 C 6.271916 5.857479 5.295030 4.365229 2.817960 19 C 5.713421 4.910281 4.480468 3.866199 2.422314 20 C 4.787927 3.853590 3.152907 2.665627 1.472106 21 C 5.473348 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176020 3.880868 2.616200 2.672095 23 C 8.507386 8.406297 6.081963 4.784122 4.869900 24 C 8.798350 8.378462 6.035660 4.829426 4.724484 25 C 10.197680 9.648482 7.314658 6.184705 5.966073 26 C 11.283478 10.872642 8.496857 7.330651 7.183688 27 C 12.575691 12.064532 9.701530 8.582117 8.362340 28 C 12.883256 12.165423 9.875689 8.846307 8.508223 29 C 11.955069 11.094488 8.888445 7.933229 7.519085 30 C 10.589722 9.789788 7.559242 6.561984 6.185616 31 C 14.282471 13.504304 11.238029 10.244412 9.870454 32 H 1.080344 3.137247 4.463871 4.874699 5.396119 33 H 3.152567 1.080367 2.872637 4.071177 4.444123 34 H 5.140152 5.498983 4.171110 2.766752 2.224459 35 H 7.335184 6.905250 6.325662 5.357362 3.799884 36 H 5.941483 4.880473 2.758629 2.181824 2.210454 37 H 9.280172 9.329309 7.023673 5.723076 5.842971 38 H 11.212149 10.989009 8.597744 7.384339 7.353496 39 H 13.429306 13.006061 10.618814 9.477103 9.300773 40 H 12.384471 11.373745 9.273033 8.416199 7.922936 41 H 9.912753 8.976117 6.844070 5.936540 5.481775 42 H 4.144965 2.665425 1.087058 2.177444 2.910829 43 H 3.901383 3.166772 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368357 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635817 3.734203 4.061909 3.636028 2.650332 22 C 3.089247 4.138358 4.658952 4.589428 3.875577 23 C 4.716435 5.575382 6.319402 6.622358 6.135453 24 C 4.823208 5.569120 6.005617 6.185509 5.771755 25 C 6.079762 6.650952 6.899442 7.103533 6.838583 26 C 7.148080 7.703180 8.065642 8.383422 8.141261 27 C 8.356066 8.808098 9.037493 9.355273 9.204734 28 C 8.637521 8.994251 8.997934 9.221531 9.153011 29 C 7.788355 8.122675 7.979143 8.084445 8.025666 30 C 6.477143 6.911358 6.863704 6.943154 6.785728 31 C 10.003749 10.288725 10.209156 10.436985 10.436812 32 H 5.549816 6.165047 6.837393 6.435397 5.622476 33 H 5.552822 6.155685 6.029550 4.912434 3.901319 34 H 1.082984 2.110059 3.400788 3.840448 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477958 4.390089 4.380181 3.704266 2.727366 37 H 5.537901 6.339851 7.173466 7.582880 7.140241 38 H 7.195791 7.822134 8.368203 8.753435 8.450754 39 H 9.216338 9.667278 9.968826 10.346823 10.198958 40 H 8.287985 8.536785 8.212763 8.232646 8.247321 41 H 5.933016 6.345937 6.148365 6.087855 5.927058 42 H 4.315277 5.254619 5.273157 4.257596 2.956526 43 H 4.670776 5.865171 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722893 3.020649 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488815 5.518153 4.955107 3.765077 2.422233 30 C 5.126967 4.131832 3.774136 2.485891 1.400732 31 C 8.831633 7.726843 6.621235 5.705456 4.230391 32 H 6.299051 7.326561 9.052290 9.464425 10.893410 33 H 5.004856 6.456660 8.791253 8.601196 9.775389 34 H 2.959503 3.056480 4.259508 4.668561 6.013061 35 H 4.878544 5.282700 6.697709 6.297041 7.005645 36 H 1.085497 2.132422 4.487384 3.914014 4.948110 37 H 4.931588 3.482929 1.080121 2.212841 2.945401 38 H 6.296685 4.842540 2.719404 2.734983 2.162687 39 H 8.230262 6.869665 5.065783 4.654205 3.406304 40 H 6.950395 6.155809 5.898611 4.635086 3.406622 41 H 4.470045 3.733612 4.042136 2.677023 2.147235 42 H 2.751391 4.143563 6.477290 6.201101 7.347424 43 H 3.086805 4.116139 6.092359 6.138955 7.417140 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916715 13.236429 13.617316 12.743329 11.368017 33 H 11.057351 12.179744 12.161530 11.017336 9.768100 34 H 6.935179 8.214483 8.668343 7.962419 6.634557 35 H 8.116870 8.972577 8.855197 7.858269 6.870033 36 H 6.270262 7.334720 7.315596 6.227769 4.936405 37 H 2.909419 4.244468 5.283008 5.313747 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611586 9.726736 9.747624 8.659243 7.390367 43 H 8.515336 9.731472 9.979249 9.069474 7.753375 31 32 33 34 35 31 C 0.000000 32 H 15.030011 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064614 5.530127 6.128883 0.000000 35 H 9.980209 7.868221 7.020501 4.186041 0.000000 36 H 8.634866 6.864894 4.859384 3.970494 5.126502 37 H 6.625233 9.746615 9.768510 4.953097 7.493765 38 H 4.586467 11.771435 11.271266 6.822078 8.480838 39 H 2.674091 14.050128 13.159982 8.994025 9.885047 40 H 2.674128 13.217745 11.199115 8.582375 8.028757 41 H 4.600057 10.739611 8.883728 6.241527 6.196489 42 H 11.056266 5.194191 2.568073 4.799455 6.245797 43 H 11.341580 4.809063 3.515608 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622017 2.243468 0.000000 39 H 8.335054 4.695111 2.459675 0.000000 40 H 6.548283 6.336509 4.959113 4.301787 0.000000 41 H 4.130403 4.790743 4.296397 4.958220 2.482534 42 H 2.486074 7.483297 8.843430 10.695983 8.924217 43 H 3.240743 6.969155 8.548221 10.602474 9.506674 41 42 43 41 H 0.000000 42 H 6.570508 0.000000 43 H 7.122612 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276229 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2485776823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000021 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3214. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2670 2466. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000075 -0.000000134 -0.000001158 2 9 0.000000006 0.000001530 0.000000037 3 9 0.000000096 0.000001317 0.000000991 4 8 -0.000000027 0.000000978 -0.000000749 5 1 0.000000019 0.000001279 -0.000001060 6 7 0.000000154 0.000002562 0.000000082 7 7 0.000000070 0.000001798 -0.000000693 8 7 0.000000071 0.000001604 -0.000000095 9 7 -0.000000047 -0.000000768 0.000000023 10 7 -0.000000139 -0.000003887 0.000000787 11 6 0.000000214 0.000002644 -0.000000472 12 6 0.000000103 0.000002218 0.000000073 13 6 -0.000000064 0.000001001 0.000000008 14 6 -0.000000001 0.000000831 -0.000000267 15 6 -0.000000007 0.000000839 0.000000350 16 6 0.000000051 0.000001125 -0.000000098 17 6 0.000000336 0.000001265 0.000000327 18 6 0.000000053 0.000001462 0.000000957 19 6 -0.000000008 0.000001249 0.000001215 20 6 0.000000453 0.000001096 0.000000791 21 6 0.000000003 0.000000232 -0.000000113 22 6 -0.000000029 -0.000000206 -0.000000349 23 6 -0.000000174 -0.000000802 -0.000000960 24 6 -0.000000085 -0.000001029 -0.000000358 25 6 -0.000000151 -0.000001703 -0.000000164 26 6 -0.000000147 -0.000002067 -0.000000617 27 6 -0.000000213 -0.000002776 -0.000000371 28 6 -0.000000125 -0.000002792 0.000000308 29 6 -0.000000022 -0.000002366 0.000000626 30 6 -0.000000105 -0.000001879 0.000000450 31 6 -0.000000227 -0.000003271 0.000000666 32 1 0.000000175 0.000002896 -0.000000791 33 1 0.000000176 0.000001940 0.000000683 34 1 0.000000033 0.000001117 -0.000000585 35 1 0.000000221 0.000001168 0.000001243 36 1 0.000000027 0.000000004 0.000000404 37 1 -0.000000185 -0.000001074 -0.000001357 38 1 -0.000000229 -0.000001998 -0.000001035 39 1 -0.000000262 -0.000002989 -0.000000576 40 1 -0.000000034 -0.000002502 0.000001219 41 1 -0.000000020 -0.000001525 0.000000781 42 1 0.000000068 0.000000842 0.000000328 43 1 0.000000046 0.000000772 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003887 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000070 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 23 24 25 26 27 28 29 30 41 DE= 6.41D-11 DEPred=-7.51D-12 R=-8.54D+00 Trust test=-8.54D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 ITU= 0 Eigenvalues --- 0.00017 0.00092 0.00271 0.00688 0.00823 Eigenvalues --- 0.01064 0.01398 0.01473 0.01617 0.01756 Eigenvalues --- 0.01795 0.01870 0.01896 0.02027 0.02077 Eigenvalues --- 0.02098 0.02145 0.02146 0.02157 0.02183 Eigenvalues --- 0.02183 0.02205 0.02210 0.02216 0.02343 Eigenvalues --- 0.02415 0.02451 0.02512 0.02547 0.02587 Eigenvalues --- 0.02895 0.03269 0.04418 0.05134 0.05697 Eigenvalues --- 0.05783 0.05883 0.06652 0.06735 0.07172 Eigenvalues --- 0.08096 0.08445 0.09168 0.10015 0.12366 Eigenvalues --- 0.13018 0.14799 0.15337 0.15870 0.15958 Eigenvalues --- 0.15991 0.16000 0.16007 0.16012 0.16098 Eigenvalues --- 0.16378 0.17003 0.17934 0.19690 0.21022 Eigenvalues --- 0.22018 0.22262 0.22732 0.22889 0.23877 Eigenvalues --- 0.23955 0.24322 0.24439 0.24573 0.24999 Eigenvalues --- 0.25417 0.25595 0.26040 0.28102 0.28688 Eigenvalues --- 0.29910 0.30504 0.30650 0.32178 0.32879 Eigenvalues --- 0.33362 0.33697 0.34356 0.34901 0.34989 Eigenvalues --- 0.35041 0.35263 0.35295 0.35376 0.35415 Eigenvalues --- 0.35435 0.35486 0.35580 0.35683 0.35948 Eigenvalues --- 0.36072 0.36749 0.38730 0.40030 0.42003 Eigenvalues --- 0.42517 0.44104 0.45766 0.46043 0.46480 Eigenvalues --- 0.46665 0.47571 0.47884 0.49154 0.50062 Eigenvalues --- 0.50719 0.51112 0.52054 0.52383 0.53710 Eigenvalues --- 0.55193 0.56468 0.57207 0.58610 0.61013 Eigenvalues --- 0.64399 0.68210 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.12956503D-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: 0.10999 0.89001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80026 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51791 0.00000 -0.00000 0.00000 0.00000 2.51791 R32 2.79262 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 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-0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 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 0.000023 0.000004 NO Predicted change in Energy=-8.965583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636933 5.304875 7.292641 2 9 0 -1.112311 7.928922 3.839629 3 9 0 3.889911 9.619468 3.879546 4 8 0 3.111919 5.625450 4.902904 5 1 0 3.255981 5.387752 3.965296 6 7 0 5.261620 7.451535 0.951907 7 7 0 4.353213 6.048893 2.459966 8 7 0 4.952810 7.085679 3.083763 9 7 0 2.052655 7.543060 8.479021 10 7 0 -0.385756 9.409323 15.449993 11 6 0 4.561643 6.314331 1.182948 12 6 0 5.485893 7.911106 2.171142 13 6 0 4.938243 7.172780 4.535974 14 6 0 3.537424 6.927705 5.062592 15 6 0 2.418971 8.006988 4.925744 16 6 0 1.062368 7.512964 4.591966 17 6 0 0.117067 8.365560 4.152987 18 6 0 0.347523 9.796688 4.257181 19 6 0 1.635696 10.182253 4.203031 20 6 0 2.660502 9.346050 4.363897 21 6 0 3.072441 7.578959 6.295723 22 6 0 2.291781 6.919467 7.363202 23 6 0 1.000796 5.525850 8.868919 24 6 0 1.320371 6.766155 9.350007 25 6 0 0.952478 7.318226 10.667601 26 6 0 0.308931 6.531150 11.632070 27 6 0 -0.038599 7.064141 12.862990 28 6 0 0.260151 8.402508 13.146007 29 6 0 0.906667 9.198292 12.194188 30 6 0 1.248500 8.654636 10.964977 31 6 0 -0.097650 8.960188 14.422252 32 1 0 4.195737 5.665639 0.400354 33 1 0 6.012013 8.816006 2.438626 34 1 0 0.832101 6.462159 4.717027 35 1 0 -0.482295 10.433341 4.558874 36 1 0 3.700081 8.372156 6.689693 37 1 0 0.433143 4.738976 9.343535 38 1 0 0.080453 5.490885 11.427607 39 1 0 -0.536063 6.451634 13.606338 40 1 0 1.135957 10.233583 12.420343 41 1 0 1.748744 9.261433 10.219800 42 1 0 5.324500 8.148075 4.821102 43 1 0 5.582455 6.391160 4.947633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134905 0.000000 3 F 5.944815 5.280318 0.000000 4 O 2.826517 4.927540 4.195797 0.000000 5 H 3.701272 5.055225 4.279794 0.977938 0.000000 6 N 7.612583 7.013832 3.892633 4.854501 4.166809 7 N 5.593432 5.942215 3.870253 2.772734 1.976624 8 N 5.646323 6.169934 2.860613 2.971603 2.557203 9 N 2.567058 5.629374 5.370488 4.193791 5.144614 10 N 9.353083 11.726893 12.336966 11.738506 12.701715 11 C 6.848451 6.469823 4.318194 4.051460 3.210103 12 C 6.916407 6.805914 2.895566 4.280479 3.815601 13 C 4.689021 6.137250 2.741565 2.421637 2.518333 14 C 3.349412 4.911019 2.961323 1.379283 1.911733 15 C 3.676302 3.695361 2.420389 2.480408 2.912635 16 C 3.535453 2.338431 3.597206 2.803579 3.117880 17 C 4.640604 1.341721 3.985149 4.127920 4.330744 18 C 5.572520 2.407076 3.566865 5.045600 5.289900 19 C 5.773604 3.572269 2.345816 4.840817 5.066466 20 C 5.094735 4.064138 1.349371 3.786446 4.022636 21 C 2.868097 4.864876 3.266473 2.399521 3.204054 22 C 1.743763 5.002239 4.688270 2.898305 3.849883 23 C 1.714104 5.961017 7.070964 4.494001 5.399116 24 C 2.543286 6.134674 6.683552 4.928243 5.885720 25 C 3.989037 7.159434 7.746090 6.384388 7.345322 26 C 4.700849 8.043372 9.080901 7.345660 8.292882 27 C 6.077106 9.128075 10.132382 8.680932 9.635015 28 C 6.764078 9.418949 10.026138 9.153873 10.116779 29 C 6.302154 8.688281 8.843664 8.413748 9.367719 30 C 4.985762 7.541265 7.623076 7.028302 7.981106 31 C 8.197648 10.681055 11.290878 10.584886 11.548033 32 H 7.360791 6.717621 5.275516 4.631331 3.697184 33 H 7.418276 7.314760 2.687958 4.966172 4.656110 34 H 2.936128 2.588813 4.474391 2.435612 2.755839 35 H 6.185933 2.680737 4.498895 6.012699 6.307536 36 H 3.745442 5.610564 3.080381 3.329105 4.065246 37 H 2.444487 6.546538 8.100840 5.261263 6.108583 38 H 4.422123 8.058791 9.409059 7.195808 8.110530 39 H 6.774934 9.894596 11.146070 9.473126 10.414467 40 H 7.129969 9.164868 8.994810 9.036106 9.973184 41 H 4.922917 7.118132 6.701612 6.583921 7.509727 42 H 5.271664 6.514895 2.260435 3.356464 3.553950 43 H 4.716590 6.957892 3.798353 2.586863 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183109 6.614689 6.142386 0.000000 10 N 15.681846 14.229937 13.668331 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812648 15.414419 12 C 1.322135 2.198687 1.341038 7.191099 14.596191 13 C 3.609407 2.432116 1.454894 4.900137 12.347587 14 C 4.488316 2.865568 2.438040 3.775604 11.377516 15 C 4.917374 3.695333 3.265278 3.602110 10.981478 16 C 5.557654 4.185521 4.194375 4.011330 11.117104 17 C 6.127707 5.116463 5.115247 4.810153 11.356259 18 C 6.369689 5.772478 5.471302 5.080379 11.223493 19 C 5.583364 5.244791 4.673839 5.042151 11.453290 20 C 4.690063 4.166710 3.464491 4.533706 11.497183 21 C 5.776254 4.323714 3.754438 2.409988 9.955402 22 C 7.085742 5.389723 5.042053 1.300423 8.874952 23 C 9.194671 7.251686 7.177710 2.308151 7.766236 24 C 9.302219 7.562093 7.250002 1.377838 6.863457 25 C 10.629261 8.974490 8.577374 2.459842 5.388398 26 C 11.808562 10.035750 9.744059 3.742494 4.831460 27 C 13.042864 11.337621 10.979432 4.880768 3.508986 28 C 13.214202 11.682642 11.180512 5.072720 2.596002 29 C 12.182186 10.795946 10.189909 4.225583 3.509296 30 C 10.854223 9.421483 8.848564 2.839410 4.832775 31 C 14.575596 13.091298 12.553178 6.477196 1.158007 32 H 2.151683 2.100877 3.128954 8.566350 16.170865 33 H 2.152953 3.226297 2.128883 7.333708 14.511345 34 H 5.897087 4.202778 4.476223 4.100084 11.196674 35 H 7.409045 6.856452 6.551577 5.490651 10.939580 36 H 6.017320 4.869776 4.028285 2.569651 9.721761 37 H 10.054431 8.029094 8.069644 3.351580 7.731207 38 H 11.850272 9.949192 9.793006 4.098190 5.634811 39 H 13.955198 12.178210 11.885046 5.846542 3.488493 40 H 12.501437 11.272598 10.566428 4.859349 3.489097 41 H 10.075211 8.793105 8.119297 2.464850 5.650918 42 H 3.931894 3.305288 2.070069 4.944834 12.131410 43 H 4.146463 2.795830 2.086342 5.124164 12.451041 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059173 3.622719 1.516470 0.000000 15 C 4.632996 4.123473 2.682266 1.560294 0.000000 16 C 5.030214 5.058307 3.891177 2.586488 1.481836 17 C 5.725638 5.740952 4.981279 3.820164 2.454484 18 C 6.271884 5.857459 5.295029 4.365229 2.817961 19 C 5.713395 4.910264 4.480468 3.866199 2.422315 20 C 4.787912 3.853580 3.152907 2.665626 1.472106 21 C 5.473342 4.790328 2.596712 1.470018 1.577047 22 C 6.611656 6.176017 3.880869 2.616200 2.672093 23 C 8.507378 8.406293 6.081963 4.784120 4.869897 24 C 8.798343 8.378460 6.035665 4.829425 4.724478 25 C 10.197672 9.648480 7.314665 6.184705 5.966064 26 C 11.283471 10.872644 8.496870 7.330653 7.183675 27 C 12.575684 12.064534 9.701544 8.582119 8.362326 28 C 12.883249 12.165423 9.875699 8.846308 8.508212 29 C 11.955061 11.094485 8.888450 7.933228 7.519079 30 C 10.589714 9.789784 7.559244 6.561982 6.185612 31 C 14.282463 13.504303 11.238039 10.244412 9.870443 32 H 1.080344 3.137247 4.463871 4.874695 5.396106 33 H 3.152567 1.080367 2.872638 4.071176 4.444121 34 H 5.140142 5.498978 4.171111 2.766753 2.224459 35 H 7.335150 6.905230 6.325663 5.357365 3.799885 36 H 5.941479 4.880470 2.758632 2.181823 2.210453 37 H 9.280163 9.329304 7.023672 5.723073 5.842970 38 H 11.212144 10.989012 8.597761 7.384343 7.353480 39 H 13.429299 13.006064 10.618831 9.477105 9.300756 40 H 12.384462 11.373740 9.273034 8.416197 7.922933 41 H 9.912745 8.976110 6.844067 5.936536 5.481776 42 H 4.144965 2.665424 1.087058 2.177444 2.910834 43 H 3.901385 3.166774 1.093344 2.117368 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453305 0.000000 19 C 2.757730 2.368357 1.345728 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635818 3.734207 4.061916 3.636033 2.650332 22 C 3.089246 4.138362 4.658960 4.589433 3.875576 23 C 4.716434 5.575387 6.319411 6.622364 6.135452 24 C 4.823199 5.569116 6.005618 6.185509 5.771750 25 C 6.079749 6.650941 6.899437 7.103528 6.838574 26 C 7.148056 7.703153 8.065620 8.383406 8.141246 27 C 8.356041 8.808069 9.037470 9.355255 9.204718 28 C 8.637503 8.994234 8.997922 9.221520 9.153000 29 C 7.788347 8.122674 7.979148 8.084445 8.025660 30 C 6.477139 6.911362 6.863714 6.943159 6.785725 31 C 10.003730 10.288707 10.209142 10.436973 10.436800 32 H 5.549794 6.165012 6.837356 6.435368 5.622459 33 H 5.552816 6.155674 6.029537 4.912423 3.901313 34 H 1.082984 2.110059 3.400788 3.840450 3.432867 35 H 3.303889 2.190822 1.088551 2.162303 3.331274 36 H 3.477958 4.390092 4.380188 3.704271 2.727365 37 H 5.537901 6.339858 7.173478 7.582887 7.140242 38 H 7.195759 7.822096 8.368171 8.753412 8.450736 39 H 9.216307 9.667240 9.968794 10.346798 10.198940 40 H 8.287983 8.536792 8.212778 8.232654 8.247319 41 H 5.933024 6.345958 6.148394 6.087873 5.927062 42 H 4.315280 5.254621 5.273162 4.257601 2.956530 43 H 4.670773 5.865167 6.283220 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100122 4.722893 3.020647 2.507200 1.401372 27 C 7.285095 5.974887 4.404462 3.778445 2.422092 28 C 7.450745 6.306169 5.207418 4.267474 2.792397 29 C 6.488814 5.518153 4.955108 3.765077 2.422233 30 C 5.126966 4.131832 3.774138 2.485891 1.400732 31 C 8.831633 7.726844 6.621236 5.705456 4.230391 32 H 6.299044 7.326553 9.052281 9.464415 10.893399 33 H 5.004854 6.456658 8.791251 8.601196 9.775391 34 H 2.959501 3.056474 4.259500 4.668546 6.013042 35 H 4.878555 5.282713 6.697725 6.297048 7.005645 36 H 1.085497 2.132423 4.487385 3.914017 4.948115 37 H 4.931587 3.482929 1.080120 2.212842 2.945402 38 H 6.296688 4.842541 2.719400 2.734983 2.162687 39 H 8.230264 6.869666 5.065782 4.654205 3.406304 40 H 6.950394 6.155808 5.898613 4.635087 3.406622 41 H 4.470042 3.733611 4.042139 2.677024 2.147235 42 H 2.751395 4.143566 6.477292 6.201108 7.347434 43 H 3.086808 4.116141 6.092360 6.138964 7.417154 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916703 13.236416 13.617304 12.743317 11.368006 33 H 11.057357 12.179750 12.161534 11.017336 9.768099 34 H 6.935149 8.214452 8.668320 7.962406 6.634547 35 H 8.116850 8.972554 8.855189 7.858281 6.870051 36 H 6.270271 7.334728 7.315602 6.227771 4.936406 37 H 2.909417 4.244467 5.283009 5.313750 4.315816 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611602 9.726753 9.747637 8.659250 7.390371 43 H 8.515360 9.731497 9.979267 9.069484 7.753381 31 32 33 34 35 31 C 0.000000 32 H 15.029998 0.000000 33 H 13.451991 4.168720 0.000000 34 H 10.064590 5.530114 6.128882 0.000000 35 H 9.980198 7.868179 7.020488 4.186040 0.000000 36 H 8.634872 6.864888 4.859383 3.970492 5.126513 37 H 6.625235 9.746605 9.768507 4.953090 7.493785 38 H 4.586467 11.771423 11.271274 6.822040 8.480805 39 H 2.674091 14.050115 13.159990 8.993988 9.885013 40 H 2.674128 13.217734 11.199112 8.582368 8.028782 41 H 4.600057 10.739601 8.883723 6.241529 6.196531 42 H 11.056280 5.194190 2.568072 4.799458 6.245804 43 H 11.341601 4.809065 3.515610 4.756478 7.298736 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.622028 2.243460 0.000000 39 H 8.335064 4.695108 2.459674 0.000000 40 H 6.548282 6.336513 4.959113 4.301787 0.000000 41 H 4.130398 4.790748 4.296397 4.958221 2.482533 42 H 2.486078 7.483297 8.843450 10.696003 8.924220 43 H 3.240748 6.969152 8.548251 10.602504 9.506680 41 42 43 41 H 0.000000 42 H 6.570506 0.000000 43 H 7.122609 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276239 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2495161531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000046 -0.000027 0.000018 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2502 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000288 -0.000000328 -0.000000914 2 9 0.000000233 0.000001594 0.000000116 3 9 0.000000241 0.000001368 0.000000917 4 8 0.000000007 0.000001122 -0.000001167 5 1 0.000000033 0.000001247 -0.000000853 6 7 0.000000362 0.000002744 -0.000000192 7 7 0.000000206 0.000002123 -0.000000841 8 7 -0.000000008 0.000001942 0.000000034 9 7 0.000000041 -0.000000796 -0.000000033 10 7 -0.000000134 -0.000003800 0.000000822 11 6 -0.000000045 0.000002243 -0.000000323 12 6 0.000000125 0.000001787 0.000000256 13 6 0.000000015 0.000001026 -0.000000162 14 6 -0.000000135 0.000000367 -0.000000261 15 6 0.000000626 0.000000812 0.000000391 16 6 -0.000000225 0.000001260 -0.000000112 17 6 -0.000000050 0.000000987 0.000000213 18 6 0.000000454 0.000001693 0.000000954 19 6 0.000000105 0.000001000 0.000001210 20 6 -0.000000173 0.000001393 0.000000780 21 6 -0.000000030 0.000000507 -0.000000149 22 6 -0.000000040 -0.000000023 -0.000000197 23 6 -0.000000143 -0.000000777 -0.000001189 24 6 -0.000000138 -0.000001188 -0.000000280 25 6 -0.000000106 -0.000001695 -0.000000178 26 6 -0.000000135 -0.000002119 -0.000000666 27 6 -0.000000133 -0.000002385 -0.000000077 28 6 -0.000000138 -0.000002850 0.000000309 29 6 -0.000000219 -0.000002372 0.000000849 30 6 -0.000000132 -0.000001935 0.000000458 31 6 -0.000000186 -0.000003528 0.000000383 32 1 0.000000171 0.000002931 -0.000000871 33 1 0.000000133 0.000001949 0.000000736 34 1 0.000000058 0.000000978 -0.000000623 35 1 0.000000177 0.000001142 0.000001307 36 1 0.000000036 0.000000046 0.000000521 37 1 -0.000000163 -0.000001033 -0.000001349 38 1 -0.000000168 -0.000002015 -0.000000988 39 1 -0.000000153 -0.000003004 -0.000000606 40 1 -0.000000113 -0.000002538 0.000001157 41 1 -0.000000075 -0.000001477 0.000000683 42 1 0.000000028 0.000000840 0.000000407 43 1 0.000000077 0.000000760 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003800 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 0.000000490 RMS 0.000000112 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 23 24 25 26 27 28 29 30 42 DE= -6.14D-11 DEPred=-8.97D-12 R= 6.85D+00 Trust test= 6.85D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 ITU= 1 0 Eigenvalues --- -0.08987 0.00002 0.00206 0.00232 0.00474 Eigenvalues --- 0.00902 0.01331 0.01378 0.01546 0.01634 Eigenvalues --- 0.01794 0.01818 0.01886 0.01905 0.02044 Eigenvalues --- 0.02074 0.02098 0.02144 0.02152 0.02181 Eigenvalues --- 0.02183 0.02204 0.02206 0.02216 0.02301 Eigenvalues --- 0.02364 0.02437 0.02514 0.02538 0.02589 Eigenvalues --- 0.02781 0.03253 0.04193 0.04662 0.05308 Eigenvalues --- 0.05735 0.05807 0.06089 0.06724 0.06960 Eigenvalues --- 0.07236 0.08202 0.09065 0.09310 0.11606 Eigenvalues --- 0.12226 0.13346 0.13994 0.15832 0.15937 Eigenvalues --- 0.15993 0.16000 0.16006 0.16010 0.16104 Eigenvalues --- 0.16173 0.16955 0.17902 0.18314 0.20337 Eigenvalues --- 0.21566 0.21991 0.22677 0.22787 0.23540 Eigenvalues --- 0.23816 0.23934 0.24433 0.24562 0.24986 Eigenvalues --- 0.25332 0.25646 0.26019 0.26381 0.27974 Eigenvalues --- 0.29187 0.29866 0.30480 0.31277 0.32666 Eigenvalues --- 0.32916 0.33366 0.34328 0.34712 0.34989 Eigenvalues --- 0.35019 0.35228 0.35297 0.35303 0.35392 Eigenvalues --- 0.35432 0.35458 0.35572 0.35621 0.35878 Eigenvalues --- 0.35956 0.36075 0.37422 0.40062 0.41963 Eigenvalues --- 0.42508 0.43365 0.45474 0.45761 0.46464 Eigenvalues --- 0.46705 0.47346 0.47665 0.48889 0.50056 Eigenvalues --- 0.50637 0.50950 0.51803 0.52352 0.53734 Eigenvalues --- 0.55157 0.56613 0.57185 0.58661 0.60572 Eigenvalues --- 0.64395 0.67756 1.29667 Eigenvalue 2 is 1.96D-05 Eigenvector: D87 D88 D85 D86 D80 1 0.48700 0.48231 0.46646 0.46177 -0.06854 D19 D79 D92 D24 D78 1 -0.06530 -0.06478 0.06225 0.06216 -0.06209 Use linear search instead of GDIIS. RFO step: Lambda=-8.98680829D-02 EMin=-8.98680802D-02 I= 1 Eig= -8.99D-02 Dot1= 1.95D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.95D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 4.02D-11. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05016405 RMS(Int)= 0.00041522 Iteration 2 RMS(Cart)= 0.00109284 RMS(Int)= 0.00004737 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.01408 0.01408 3.30931 R2 3.23919 -0.00000 0.00000 -0.00340 -0.00341 3.23578 R3 2.53548 -0.00000 0.00000 -0.00491 -0.00491 2.53057 R4 2.54994 0.00000 0.00000 -0.00068 -0.00068 2.54926 R5 1.84803 -0.00000 0.00000 -0.00566 -0.00566 1.84237 R6 2.60647 -0.00000 0.00000 0.01149 0.01149 2.61796 R7 2.56097 0.00000 0.00000 0.00823 0.00821 2.56918 R8 2.49847 0.00000 0.00000 0.00686 0.00685 2.50533 R9 2.55188 0.00000 0.00000 0.00324 0.00325 2.55513 R10 2.49607 -0.00000 0.00000 -0.00596 -0.00596 2.49010 R11 2.53419 -0.00000 0.00000 -0.00533 -0.00532 2.52887 R12 2.74935 0.00000 0.00000 0.00131 0.00131 2.75066 R13 2.45744 -0.00000 0.00000 -0.00471 -0.00470 2.45275 R14 2.60374 0.00000 0.00000 0.00461 0.00462 2.60835 R15 2.18832 0.00000 0.00000 -0.00068 -0.00068 2.18764 R16 2.04155 0.00000 0.00000 0.00113 0.00113 2.04268 R17 2.04160 0.00000 0.00000 0.00160 0.00160 2.04320 R18 2.86571 0.00000 0.00000 -0.00028 -0.00028 2.86544 R19 2.05424 -0.00000 0.00000 -0.00106 -0.00106 2.05318 R20 2.06612 0.00000 0.00000 0.00134 0.00134 2.06746 R21 2.94853 -0.00000 0.00000 -0.02740 -0.02737 2.92116 R22 2.77793 0.00000 0.00000 0.01012 0.01017 2.78810 R23 2.80026 0.00000 0.00000 -0.00349 -0.00350 2.79676 R24 2.78188 0.00000 0.00000 0.00614 0.00614 2.78802 R25 2.98019 0.00000 0.00000 0.01595 0.01588 2.99606 R26 2.54462 -0.00000 0.00000 -0.00253 -0.00253 2.54210 R27 2.04654 0.00000 0.00000 0.00288 0.00288 2.04943 R28 2.74635 0.00000 0.00000 -0.00230 -0.00228 2.74407 R29 2.54306 -0.00000 0.00000 0.00692 0.00692 2.54997 R30 2.05706 -0.00000 0.00000 0.00142 0.00142 2.05848 R31 2.51791 -0.00000 0.00000 0.00295 0.00294 2.52084 R32 2.79262 0.00000 0.00000 0.00155 0.00155 2.79417 R33 2.05129 0.00000 0.00000 -0.00021 -0.00021 2.05108 R34 2.58550 -0.00000 0.00000 -0.00205 -0.00205 2.58344 R35 2.04113 -0.00000 0.00000 0.00165 0.00165 2.04278 R36 2.78770 0.00000 0.00000 -0.00159 -0.00159 2.78611 R37 2.64821 -0.00000 0.00000 -0.00242 -0.00242 2.64579 R38 2.64700 -0.00000 0.00000 -0.00356 -0.00356 2.64344 R39 2.61850 0.00000 0.00000 0.00560 0.00560 2.62409 R40 2.04942 -0.00000 0.00000 -0.00003 -0.00003 2.04939 R41 2.64601 -0.00000 0.00000 -0.00544 -0.00544 2.64056 R42 2.04859 -0.00000 0.00000 -0.00036 -0.00036 2.04823 R43 2.64374 -0.00000 0.00000 -0.00087 -0.00087 2.64286 R44 2.71742 -0.00000 0.00000 0.00527 0.00527 2.72269 R45 2.62078 0.00000 0.00000 0.00310 0.00310 2.62388 R46 2.04889 -0.00000 0.00000 -0.00120 -0.00120 2.04770 R47 2.04731 0.00000 0.00000 0.00231 0.00231 2.04962 A1 1.55359 0.00000 0.00000 0.00421 0.00418 1.55777 A2 1.87030 0.00000 0.00000 0.00743 0.00743 1.87773 A3 1.79475 -0.00000 0.00000 -0.00041 -0.00042 1.79432 A4 1.79492 0.00000 0.00000 0.01259 0.01261 1.80753 A5 1.91209 -0.00000 0.00000 -0.00815 -0.00816 1.90393 A6 2.09740 -0.00000 0.00000 0.00173 0.00168 2.09908 A7 2.27367 0.00000 0.00000 0.00653 0.00648 2.28014 A8 1.94953 0.00000 0.00000 0.01107 0.01109 1.96062 A9 1.99870 -0.00000 0.00000 -0.00883 -0.00883 1.98987 A10 2.15952 -0.00000 0.00000 -0.00520 -0.00520 2.15432 A11 2.12497 0.00000 0.00000 0.01403 0.01403 2.13900 A12 1.92430 0.00000 0.00000 0.00482 0.00480 1.92910 A13 2.21688 -0.00000 0.00000 0.00119 0.00116 2.21804 A14 2.14199 -0.00000 0.00000 -0.00608 -0.00612 2.13588 A15 1.92431 0.00000 0.00000 -0.00254 -0.00254 1.92177 A16 1.88806 -0.00000 0.00000 0.00376 0.00376 1.89182 A17 1.90405 -0.00000 0.00000 -0.00391 -0.00390 1.90015 A18 1.96290 -0.00000 0.00000 -0.00105 -0.00105 1.96185 A19 1.87339 -0.00000 0.00000 0.00410 0.00410 1.87749 A20 1.91057 0.00000 0.00000 -0.00056 -0.00056 1.91001 A21 1.97942 0.00000 0.00000 -0.01001 -0.01003 1.96939 A22 2.00622 0.00000 0.00000 -0.01109 -0.01123 1.99499 A23 2.00184 0.00000 0.00000 0.00788 0.00796 2.00980 A24 2.11754 -0.00000 0.00000 0.01200 0.01210 2.12964 A25 2.10819 -0.00000 0.00000 0.00024 0.00017 2.10836 A26 2.03240 -0.00000 0.00000 0.00611 0.00616 2.03857 A27 2.14727 0.00000 0.00000 -0.00007 -0.00010 2.14717 A28 1.94711 -0.00000 0.00000 0.00217 0.00208 1.94918 A29 2.07662 0.00000 0.00000 -0.00021 -0.00033 2.07629 A30 2.10650 -0.00000 0.00000 -0.01267 -0.01264 2.09386 A31 2.10021 -0.00000 0.00000 0.00587 0.00587 2.10608 A32 2.08532 -0.00000 0.00000 -0.00828 -0.00829 2.07704 A33 2.09756 0.00000 0.00000 0.00240 0.00240 2.09996 A34 2.10984 0.00000 0.00000 0.00140 0.00139 2.11123 A35 2.07431 0.00000 0.00000 0.01039 0.01039 2.08470 A36 2.08152 -0.00000 0.00000 -0.01275 -0.01276 2.06876 A37 2.01645 0.00000 0.00000 0.01931 0.01927 2.03572 A38 2.06568 -0.00000 0.00000 -0.00404 -0.00401 2.06166 A39 2.18132 0.00000 0.00000 -0.01489 -0.01487 2.16645 A40 2.15504 0.00000 0.00000 -0.01963 -0.01964 2.13541 A41 2.06099 0.00000 0.00000 -0.00210 -0.00210 2.05888 A42 2.12970 -0.00000 0.00000 -0.00384 -0.00387 2.12582 A43 2.08375 0.00000 0.00000 0.00656 0.00659 2.09033 A44 2.18380 0.00000 0.00000 0.02247 0.02236 2.20617 A45 2.03229 0.00000 0.00000 -0.00700 -0.00708 2.02521 A46 2.12908 0.00000 0.00000 -0.00629 -0.00599 2.12309 A47 1.93536 -0.00000 0.00000 0.00393 0.00379 1.93915 A48 1.94913 -0.00000 0.00000 -0.00387 -0.00399 1.94514 A49 1.99289 -0.00000 0.00000 -0.01219 -0.01218 1.98071 A50 2.19243 0.00000 0.00000 0.01742 0.01741 2.20984 A51 2.09780 -0.00000 0.00000 -0.00518 -0.00518 2.09261 A52 1.93214 0.00000 0.00000 0.00115 0.00113 1.93327 A53 2.10041 -0.00000 0.00000 0.00461 0.00461 2.10503 A54 2.25063 -0.00000 0.00000 -0.00574 -0.00574 2.24489 A55 1.99656 -0.00000 0.00000 -0.00432 -0.00432 1.99224 A56 2.07846 -0.00000 0.00000 -0.00359 -0.00359 2.07486 A57 2.20815 0.00000 0.00000 0.00789 0.00789 2.21604 A58 2.11653 0.00000 0.00000 0.00557 0.00557 2.12210 A59 2.08744 -0.00000 0.00000 -0.00386 -0.00386 2.08359 A60 2.07921 -0.00000 0.00000 -0.00171 -0.00171 2.07750 A61 2.10659 -0.00000 0.00000 0.00008 0.00008 2.10667 A62 2.10102 0.00000 0.00000 0.00335 0.00335 2.10437 A63 2.07556 -0.00000 0.00000 -0.00343 -0.00343 2.07213 A64 2.08714 0.00000 0.00000 0.00035 0.00035 2.08749 A65 2.10237 -0.00000 0.00000 -0.00218 -0.00218 2.10020 A66 2.09366 0.00000 0.00000 0.00183 0.00183 2.09549 A67 2.09993 0.00000 0.00000 0.00049 0.00049 2.10042 A68 2.09092 -0.00000 0.00000 -0.00038 -0.00038 2.09054 A69 2.09233 0.00000 0.00000 -0.00011 -0.00011 2.09223 A70 2.08741 0.00000 0.00000 -0.00182 -0.00182 2.08559 A71 2.09320 0.00000 0.00000 0.00117 0.00117 2.09437 A72 2.10257 -0.00000 0.00000 0.00065 0.00065 2.10322 A73 2.10608 0.00000 0.00000 0.00261 0.00261 2.10869 A74 2.07822 -0.00000 0.00000 0.00002 0.00002 2.07824 A75 2.09889 0.00000 0.00000 -0.00263 -0.00263 2.09625 A76 3.14163 0.00000 0.00000 0.01328 0.01328 3.15491 A77 3.14161 0.00000 0.00000 -0.00467 -0.00467 3.13694 D1 0.00874 -0.00000 0.00000 0.00600 0.00600 0.01474 D2 3.13785 -0.00000 0.00000 0.01065 0.01066 -3.13468 D3 -0.00945 0.00000 0.00000 -0.00652 -0.00655 -0.01600 D4 3.13005 0.00000 0.00000 -0.00205 -0.00205 3.12800 D5 -0.89718 0.00000 0.00000 -0.00266 -0.00278 -0.89995 D6 1.64611 0.00000 0.00000 -0.01152 -0.01133 1.63479 D7 2.86573 0.00000 0.00000 -0.00003 -0.00010 2.86563 D8 -0.00680 -0.00000 0.00000 0.00158 0.00159 -0.00521 D9 3.13451 0.00000 0.00000 0.00023 0.00024 3.13475 D10 0.00560 0.00000 0.00000 -0.00502 -0.00503 0.00057 D11 -3.13098 -0.00000 0.00000 0.00957 0.00958 -3.12139 D12 -0.00125 0.00000 0.00000 -0.00551 -0.00549 -0.00674 D13 3.13381 0.00000 0.00000 0.00854 0.00848 -3.14090 D14 0.00508 -0.00000 0.00000 0.00243 0.00241 0.00749 D15 -3.13623 -0.00000 0.00000 0.00375 0.00375 -3.13248 D16 -0.00292 -0.00000 0.00000 0.00693 0.00689 0.00396 D17 3.13391 0.00000 0.00000 -0.00689 -0.00689 3.12701 D18 -3.13712 -0.00000 0.00000 -0.00896 -0.00897 3.13709 D19 -0.00028 -0.00000 0.00000 -0.02278 -0.02276 -0.02304 D20 -0.82924 -0.00000 0.00000 -0.00702 -0.00704 -0.83628 D21 -2.98226 -0.00000 0.00000 -0.00657 -0.00659 -2.98885 D22 1.22392 -0.00000 0.00000 -0.00585 -0.00587 1.21805 D23 2.30429 0.00000 0.00000 0.01027 0.01028 2.31457 D24 0.15127 0.00000 0.00000 0.01071 0.01073 0.16200 D25 -1.92574 0.00000 0.00000 0.01143 0.01145 -1.91428 D26 -0.00541 0.00000 0.00000 -0.00374 -0.00375 -0.00915 D27 -3.13526 0.00000 0.00000 -0.00829 -0.00824 3.13968 D28 -0.00219 -0.00000 0.00000 -0.00143 -0.00139 -0.00359 D29 -3.13768 -0.00000 0.00000 0.00187 0.00187 -3.13581 D30 1.20672 -0.00000 0.00000 -0.00537 -0.00541 1.20131 D31 -1.29407 -0.00000 0.00000 0.01362 0.01364 -1.28043 D32 -2.59806 -0.00000 0.00000 -0.00552 -0.00552 -2.60357 D33 -2.96765 0.00000 0.00000 -0.00307 -0.00310 -2.97075 D34 0.81474 -0.00000 0.00000 0.01592 0.01595 0.83069 D35 -0.48925 0.00000 0.00000 -0.00322 -0.00321 -0.49246 D36 -0.86527 -0.00000 0.00000 -0.00168 -0.00171 -0.86699 D37 2.91712 -0.00000 0.00000 0.01731 0.01734 2.93446 D38 1.61313 -0.00000 0.00000 -0.00183 -0.00182 1.61131 D39 -0.04034 -0.00000 0.00000 0.01925 0.01929 -0.02105 D40 -2.56039 0.00000 0.00000 0.00369 0.00365 -2.55674 D41 2.45140 0.00000 0.00000 0.00053 0.00055 2.45195 D42 -0.06865 0.00000 0.00000 -0.01504 -0.01509 -0.08374 D43 0.07407 0.00000 0.00000 -0.01144 -0.01154 0.06253 D44 2.66883 -0.00000 0.00000 0.01140 0.01134 2.68017 D45 -2.39646 0.00000 0.00000 -0.00497 -0.00505 -2.40150 D46 0.19831 0.00000 0.00000 0.01787 0.01783 0.21613 D47 -2.87198 -0.00000 0.00000 -0.00719 -0.00732 -2.87929 D48 0.28458 -0.00000 0.00000 -0.00607 -0.00614 0.27844 D49 -0.28300 -0.00000 0.00000 0.00565 0.00564 -0.27736 D50 2.87356 0.00000 0.00000 0.00677 0.00682 2.88037 D51 2.29677 -0.00000 0.00000 -0.01620 -0.01624 2.28053 D52 -0.82985 -0.00000 0.00000 -0.01509 -0.01507 -0.84492 D53 0.06574 0.00000 0.00000 0.00100 0.00102 0.06675 D54 3.06844 0.00000 0.00000 0.00561 0.00561 3.07405 D55 -2.48078 0.00000 0.00000 -0.01518 -0.01526 -2.49604 D56 0.52192 0.00000 0.00000 -0.01058 -0.01067 0.51126 D57 1.23355 0.00000 0.00000 0.00243 0.00231 1.23586 D58 -2.04693 0.00000 0.00000 0.00703 0.00690 -2.04003 D59 -0.20536 0.00000 0.00000 -0.01185 -0.01189 -0.21725 D60 -2.55785 0.00000 0.00000 -0.00313 -0.00317 -2.56102 D61 2.32220 -0.00000 0.00000 -0.03042 -0.03037 2.29183 D62 -0.03029 -0.00000 0.00000 -0.02169 -0.02165 -0.05194 D63 3.13424 0.00000 0.00000 0.00379 0.00386 3.13810 D64 -0.20960 0.00000 0.00000 -0.00053 -0.00047 -0.21007 D65 -0.02242 0.00000 0.00000 0.00257 0.00257 -0.01984 D66 2.91692 0.00000 0.00000 -0.00175 -0.00175 2.91517 D67 -2.83272 0.00000 0.00000 0.00413 0.00421 -2.82850 D68 0.51037 0.00000 0.00000 0.00399 0.00399 0.51436 D69 0.50699 0.00000 0.00000 0.00935 0.00947 0.51646 D70 -2.43311 0.00000 0.00000 0.00921 0.00924 -2.42386 D71 -0.27126 -0.00000 0.00000 -0.01764 -0.01766 -0.28892 D72 2.65369 -0.00000 0.00000 -0.01567 -0.01565 2.63803 D73 2.74443 0.00000 0.00000 0.02203 0.02186 2.76629 D74 -0.25260 -0.00000 0.00000 0.01705 0.01690 -0.23570 D75 -0.11636 -0.00000 0.00000 0.00823 0.00831 -0.10805 D76 3.01206 -0.00000 0.00000 0.01310 0.01321 3.02527 D77 1.20295 0.00000 0.00000 -0.00663 -0.00672 1.19623 D78 -1.95182 -0.00000 0.00000 -0.00176 -0.00182 -1.95364 D79 -2.73318 0.00000 0.00000 -0.01236 -0.01240 -2.74558 D80 0.39524 -0.00000 0.00000 -0.00749 -0.00750 0.38774 D81 0.00873 -0.00000 0.00000 0.00596 0.00596 0.01468 D82 -3.13950 0.00000 0.00000 0.00233 0.00233 -3.13718 D83 -3.13055 -0.00000 0.00000 0.00099 0.00099 -3.12956 D84 0.00441 0.00000 0.00000 -0.00264 -0.00264 0.00176 D85 -3.04529 0.00000 0.00000 -0.01317 -0.01317 -3.05846 D86 0.09752 0.00000 0.00000 -0.01190 -0.01189 0.08563 D87 0.10322 0.00000 0.00000 -0.00938 -0.00939 0.09383 D88 -3.03715 0.00000 0.00000 -0.00811 -0.00811 -3.04526 D89 -3.13469 -0.00000 0.00000 0.00218 0.00218 -3.13251 D90 0.01362 -0.00000 0.00000 0.00104 0.00104 0.01467 D91 0.00568 -0.00000 0.00000 0.00091 0.00091 0.00659 D92 -3.12919 0.00000 0.00000 -0.00023 -0.00023 -3.12942 D93 3.13595 0.00000 0.00000 -0.00033 -0.00032 3.13563 D94 -0.00442 0.00000 0.00000 -0.00074 -0.00074 -0.00516 D95 -0.00444 -0.00000 0.00000 0.00092 0.00091 -0.00353 D96 3.13837 0.00000 0.00000 0.00050 0.00050 3.13887 D97 -0.00290 0.00000 0.00000 -0.00196 -0.00196 -0.00487 D98 -3.14126 0.00000 0.00000 -0.00076 -0.00077 3.14116 D99 3.13206 -0.00000 0.00000 -0.00082 -0.00082 3.13124 D100 -0.00630 -0.00000 0.00000 0.00038 0.00038 -0.00592 D101 -0.00117 -0.00000 0.00000 0.00120 0.00120 0.00004 D102 -3.14092 0.00000 0.00000 0.00071 0.00071 -3.14021 D103 3.13720 -0.00000 0.00000 0.00000 -0.00000 3.13720 D104 -0.00255 -0.00000 0.00000 -0.00049 -0.00049 -0.00304 D105 0.00238 -0.00000 0.00000 0.00059 0.00059 0.00298 D106 -3.14044 -0.00000 0.00000 -0.00023 -0.00023 -3.14068 D107 -3.14105 -0.00000 0.00000 0.00109 0.00109 -3.13997 D108 -0.00069 -0.00000 0.00000 0.00026 0.00026 -0.00043 D109 0.00046 0.00000 0.00000 -0.00165 -0.00165 -0.00120 D110 3.14081 0.00000 0.00000 -0.00123 -0.00123 3.13958 D111 -3.13989 0.00000 0.00000 -0.00082 -0.00082 -3.14072 D112 0.00046 -0.00000 0.00000 -0.00040 -0.00040 0.00006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.191668 0.000006 NO RMS Displacement 0.050264 0.000004 NO Predicted change in Energy=-7.024390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.599094 5.260599 7.305467 2 9 0 -1.113349 7.871782 3.858274 3 9 0 3.876755 9.633958 3.942152 4 8 0 3.125368 5.611277 4.839994 5 1 0 3.269413 5.402034 3.898730 6 7 0 5.279255 7.524291 0.948263 7 7 0 4.367333 6.098345 2.423988 8 7 0 4.960800 7.123009 3.076732 9 7 0 2.051044 7.492366 8.479366 10 7 0 -0.349924 9.510749 15.413986 11 6 0 4.575702 6.379188 1.153531 12 6 0 5.499808 7.958726 2.181254 13 6 0 4.945960 7.173104 4.531382 14 6 0 3.543671 6.915560 5.047613 15 6 0 2.420065 7.970555 4.929197 16 6 0 1.069227 7.471351 4.588044 17 6 0 0.109723 8.317585 4.172287 18 6 0 0.334176 9.745052 4.315627 19 6 0 1.615420 10.164686 4.259334 20 6 0 2.646597 9.331175 4.405681 21 6 0 3.076194 7.531558 6.304123 22 6 0 2.285975 6.870395 7.364646 23 6 0 0.956925 5.501188 8.874449 24 6 0 1.299853 6.734345 9.354747 25 6 0 0.942079 7.306196 10.665732 26 6 0 0.267538 6.553602 11.634676 27 6 0 -0.069968 7.114044 12.859516 28 6 0 0.272832 8.441566 13.129132 29 6 0 0.951757 9.204077 12.173329 30 6 0 1.280386 8.633199 10.951027 31 6 0 -0.073995 9.026337 14.399414 32 1 0 4.214454 5.750356 0.351968 33 1 0 6.018426 8.862042 2.471225 34 1 0 0.857914 6.412763 4.692451 35 1 0 -0.497952 10.364957 4.647074 36 1 0 3.701053 8.321404 6.708793 37 1 0 0.370449 4.729702 9.353405 38 1 0 0.003168 5.519212 11.444235 39 1 0 -0.592527 6.526030 13.605141 40 1 0 1.215590 10.232766 12.388662 41 1 0 1.805202 9.216061 10.201878 42 1 0 5.331846 8.139101 4.845102 43 1 0 5.591666 6.379708 4.919369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.104778 0.000000 3 F 5.968743 5.292772 0.000000 4 O 2.920795 4.903099 4.189591 0.000000 5 H 3.796818 5.030894 4.275504 0.974940 0.000000 6 N 7.686477 7.032375 3.921872 4.841944 4.153155 7 N 5.673959 5.936340 3.878924 2.759855 1.965996 8 N 5.714178 6.169826 2.868619 2.960276 2.549161 9 N 2.561851 5.613539 5.339096 4.235292 5.180360 10 N 9.360050 11.696303 12.226323 11.793763 12.750775 11 C 6.925154 6.473698 4.342633 4.035240 3.193327 12 C 6.982336 6.823035 2.922579 4.268183 3.802770 13 C 4.749183 6.136485 2.747034 2.418491 2.519473 14 C 3.408545 4.900685 2.953418 1.385366 1.919872 15 C 3.696555 3.693459 2.421387 2.464063 2.894919 16 C 3.542961 2.335925 3.602257 2.784075 3.098072 17 C 4.623874 1.339123 3.997040 4.106587 4.308006 18 C 5.536197 2.411149 3.563943 5.015358 5.258443 19 C 5.773151 3.586703 2.344336 4.832251 5.054561 20 C 5.106428 4.070218 1.349009 3.775644 4.010367 21 C 2.888213 4.863146 3.261884 2.415279 3.218404 22 C 1.751214 4.985260 4.677748 2.943437 3.890476 23 C 1.712299 5.921803 7.066311 4.581604 5.487733 24 C 2.541853 6.109706 6.659156 4.997677 5.951667 25 C 3.988423 7.133453 7.696579 6.448157 7.405041 26 C 4.710303 8.007301 9.038250 7.431210 8.377483 27 C 6.088390 9.093138 10.072039 8.762489 9.714841 28 C 6.767023 9.391217 9.940355 9.211803 10.169493 29 C 6.298107 8.670629 8.746010 8.450480 9.396598 30 C 4.976556 7.524417 7.541019 7.062627 8.008217 31 C 8.203907 10.654993 11.195175 10.643358 11.600789 32 H 7.445208 6.721616 5.299606 4.620371 3.686998 33 H 7.474676 7.332581 2.710395 4.954627 4.643975 34 H 2.950371 2.590455 4.477996 2.409461 2.732563 35 H 6.125286 2.686418 4.491028 5.980229 6.275641 36 H 3.760689 5.613028 3.067241 3.341948 4.074983 37 H 2.446522 6.501598 8.101085 5.360749 6.213655 38 H 4.443339 8.020474 9.392394 7.305656 8.222940 39 H 6.788992 9.853107 11.090855 9.564901 10.506777 40 H 7.120983 9.152362 8.876030 9.054712 9.981638 41 H 4.906869 7.111001 6.606825 6.594476 7.511351 42 H 5.317199 6.525781 2.273149 3.355364 3.555388 43 H 4.783983 6.950498 3.806050 2.584456 2.718530 6 7 8 9 10 6 N 0.000000 7 N 2.245593 0.000000 8 N 2.189252 1.352115 0.000000 9 N 8.193893 6.631447 6.147483 0.000000 10 N 15.648988 14.235065 13.642321 7.611010 0.000000 11 C 1.359552 1.317707 2.097683 7.828213 15.408733 12 C 1.325762 2.191447 1.338221 7.195671 14.551060 13 C 3.615682 2.435370 1.455587 4.906021 12.326478 14 C 4.493047 2.868740 2.436321 3.786498 11.373512 15 C 4.921581 3.684169 3.256578 3.601186 10.953348 16 C 5.565532 4.176816 4.189242 4.013327 11.107392 17 C 6.143917 5.109679 5.114704 4.795899 11.314182 18 C 6.381593 5.757007 5.460368 5.035767 11.121892 19 C 5.599872 5.241818 4.673534 5.013954 11.345328 20 C 4.706321 4.164040 3.463761 4.508970 11.410266 21 C 5.791266 4.333196 3.759615 2.405026 9.932024 22 C 7.110364 5.416476 5.060109 1.297938 8.871940 23 C 9.252022 7.320924 7.230134 2.306074 7.781387 24 C 9.334271 7.605876 7.277847 1.380281 6.866190 25 C 10.643677 9.006532 8.589330 2.458589 5.392147 26 C 11.843098 10.092193 9.776980 3.744083 4.838302 27 C 13.063707 11.385146 11.000526 4.881346 3.513956 28 C 13.201487 11.698536 11.169888 5.067874 2.598371 29 C 12.147059 10.787094 10.156345 4.217079 3.505749 30 C 10.829401 9.416216 8.822167 2.829227 4.831771 31 C 14.554961 13.103792 12.536943 6.474244 1.157648 32 H 2.153187 2.106593 3.140947 8.588919 16.181424 33 H 2.157630 3.219684 2.123547 7.328976 14.439244 34 H 5.899381 4.190562 4.466394 4.114587 11.225316 35 H 7.424737 6.842302 6.540197 5.425461 10.801758 36 H 6.025763 4.872933 4.026782 2.558274 9.674986 37 H 10.126822 8.115731 8.136084 3.349725 7.752935 38 H 11.917335 10.037241 9.857250 4.108233 5.640564 39 H 13.988242 12.239335 11.918189 5.847721 3.498475 40 H 12.439130 11.239291 10.507579 4.846687 3.482058 41 H 10.027987 8.762434 8.068852 2.449207 5.647786 42 H 3.945392 3.310101 2.072981 4.938603 12.077468 43 H 4.144557 2.793758 2.084658 5.142722 12.459651 11 12 13 14 15 11 C 0.000000 12 C 2.098839 0.000000 13 C 3.489594 2.539104 0.000000 14 C 4.064069 3.623628 1.516324 0.000000 15 C 4.629781 4.127487 2.678494 1.545810 0.000000 16 C 5.028326 5.065592 3.888601 2.577398 1.479984 17 C 5.728459 5.757257 4.982768 3.811019 2.455814 18 C 6.270441 5.867730 5.284886 4.340816 2.806463 19 C 5.721824 4.926779 4.485094 3.859580 2.431127 20 C 4.797098 3.869432 3.155969 2.655562 1.475354 21 C 5.486809 4.801502 2.601370 1.475400 1.585448 22 C 6.637927 6.195219 3.898017 2.636755 2.675769 23 C 8.571990 8.454357 6.129432 4.830774 4.878890 24 C 8.838397 8.402246 6.062298 4.859934 4.729543 25 C 10.224702 9.653241 7.326597 6.203559 5.961011 26 C 11.333362 10.895789 8.528084 7.365695 7.183633 27 C 12.615560 12.073159 9.722183 8.609507 8.356066 28 C 12.891203 12.141271 9.867545 8.850878 8.489488 29 C 11.939385 11.048857 8.858774 7.920301 7.493661 30 C 10.579726 9.755376 7.535261 6.551568 6.164446 31 C 14.285674 13.471841 11.225528 10.246905 9.849874 32 H 1.080941 3.142502 4.475132 4.884335 5.394455 33 H 3.159483 1.081216 2.871749 4.068290 4.447986 34 H 5.132936 5.499390 4.161272 2.755401 2.218802 35 H 7.337108 6.916888 6.311695 5.328554 3.785178 36 H 5.949634 4.885249 2.758533 2.181900 2.220582 37 H 9.361778 9.390244 7.082191 5.778162 5.854714 38 H 11.293636 11.043872 8.657603 7.443234 7.368595 39 H 13.482387 13.025911 10.650195 9.512684 9.297009 40 H 12.343767 11.301193 9.220306 8.385393 7.887457 41 H 9.879074 8.919721 6.796511 5.906016 5.452568 42 H 4.158936 2.675226 1.086499 2.176151 2.917867 43 H 3.900477 3.162121 1.094051 2.120818 3.548231 16 17 18 19 20 16 C 0.000000 17 C 1.345219 0.000000 18 C 2.405042 1.452097 0.000000 19 C 2.767748 2.384635 1.349388 0.000000 20 C 2.445464 2.741818 2.350892 1.333973 0.000000 21 C 2.641301 3.736645 4.046274 3.639833 2.650896 22 C 3.090492 4.125723 4.622736 4.576566 3.865353 23 C 4.718837 5.546186 6.259478 6.594022 6.123208 24 C 4.828853 5.548058 5.948917 6.150614 5.748956 25 C 6.081261 6.624240 6.829451 7.047432 6.796628 26 C 7.151224 7.669668 7.984878 8.321802 8.101432 27 C 8.357194 8.772044 8.948943 9.279552 9.152197 28 C 8.632830 8.959189 8.909586 9.134824 9.084314 29 C 7.781561 8.093922 7.900478 7.999659 7.951414 30 C 6.471633 6.886318 6.794120 6.872878 6.722741 31 C 9.999396 10.253303 10.117604 10.342687 10.361913 32 H 5.549650 6.167197 6.835550 6.442732 5.631432 33 H 5.559633 6.172748 6.040879 4.927543 3.915538 34 H 1.084510 2.111565 3.394178 3.852055 3.434931 35 H 3.291275 2.187789 1.089301 2.157960 3.318910 36 H 3.485208 4.396763 4.369196 3.707749 2.726873 37 H 5.541985 6.307525 7.108746 7.552388 7.129823 38 H 7.207960 7.792528 8.293633 8.706469 8.429710 39 H 9.217544 9.627127 9.875017 10.269322 10.148440 40 H 8.276260 8.508801 8.135641 8.139440 8.160186 41 H 5.924593 6.327549 6.090295 6.020775 5.858079 42 H 4.322255 5.268311 5.275995 4.272931 2.970638 43 H 4.664109 5.862184 6.271462 5.529216 4.201007 21 22 23 24 25 21 C 0.000000 22 C 1.478612 0.000000 23 C 3.901318 2.433230 0.000000 24 C 3.619011 2.225185 1.367100 0.000000 25 C 4.860954 3.590703 2.543024 1.474347 0.000000 26 C 6.104076 4.733668 3.033428 2.509267 1.400091 27 C 7.283257 5.983597 4.420020 3.782062 2.423603 28 C 7.434226 6.304811 5.216909 4.267947 2.793797 29 C 6.462054 5.509052 4.959237 3.763663 2.423819 30 C 5.102181 4.120779 3.771777 2.480753 1.398851 31 C 8.814295 7.726934 6.634359 5.708709 4.234581 32 H 6.316365 7.358747 9.127227 9.513840 10.931734 33 H 5.011789 6.468649 8.826971 8.612485 9.764216 34 H 2.961411 3.064214 4.281341 4.694223 6.040314 35 H 4.852677 5.229475 6.606332 6.210928 6.903184 36 H 1.085386 2.130263 4.491540 3.909679 4.929499 37 H 4.946674 3.493848 1.080992 2.209613 2.947420 38 H 6.317736 4.866205 2.741127 2.742973 2.163546 39 H 8.232586 6.880999 5.082376 4.657290 3.406435 40 H 6.912307 6.139382 5.899528 4.631489 3.407068 41 H 4.432321 3.712571 4.035087 2.670567 2.146562 42 H 2.754236 4.151511 6.506470 6.210249 7.337814 43 H 3.093849 4.140983 6.155914 6.182071 7.449679 26 27 28 29 30 26 C 0.000000 27 C 1.388610 0.000000 28 C 2.407870 1.397326 0.000000 29 C 2.789861 2.425492 1.398543 0.000000 30 C 2.412045 2.788121 2.407495 1.388496 0.000000 31 C 3.724895 2.455233 1.440785 2.457481 3.725625 32 H 11.980103 13.291150 13.639462 12.740407 11.369239 33 H 11.062118 12.167195 12.115265 10.950751 9.716400 34 H 6.968707 8.249468 8.696894 7.985223 6.654216 35 H 7.996186 8.842840 8.731486 7.752020 6.775049 36 H 6.259272 7.315034 7.279279 6.180526 4.894221 37 H 2.922568 4.262848 5.295620 5.320708 4.314820 38 H 1.084492 2.133509 3.384044 3.874227 3.401684 39 H 2.150164 1.083876 2.155159 3.406881 3.871988 40 H 3.873441 3.405992 2.155338 1.083594 2.151652 41 H 3.392051 3.872697 3.393644 2.148286 1.084613 42 H 8.617386 9.719113 9.711347 8.603619 7.344438 43 H 8.571577 9.779534 9.997073 9.062326 7.748952 31 32 33 34 35 31 C 0.000000 32 H 15.048375 0.000000 33 H 13.395010 4.174704 0.000000 34 H 10.095760 5.526748 6.128923 0.000000 35 H 9.852907 7.870785 7.032515 4.178548 0.000000 36 H 8.596137 6.876270 4.859988 3.973913 5.104746 37 H 6.642350 9.840934 9.815309 4.979439 7.393225 38 H 4.586825 11.867045 11.308084 6.864082 8.362641 39 H 2.674189 14.119325 13.157726 9.030651 9.746449 40 H 2.676120 13.189662 11.104129 8.599536 7.930063 41 H 4.602900 10.716172 8.811333 6.253769 6.122118 42 H 11.013409 5.209887 2.574749 4.797876 6.243412 43 H 11.356743 4.811855 3.512480 4.739303 7.282843 36 37 38 39 40 36 H 0.000000 37 H 5.566617 0.000000 38 H 6.629559 2.264905 0.000000 39 H 8.319725 4.715016 2.457244 0.000000 40 H 6.487815 6.341196 4.957772 4.299884 0.000000 41 H 4.073856 4.786005 4.296216 4.956569 2.482611 42 H 2.483155 7.520921 8.877341 10.697592 8.844902 43 H 3.247559 7.045871 8.633982 10.663409 9.475570 41 42 43 41 H 0.000000 42 H 6.503238 0.000000 43 H 7.091340 1.780024 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257895 0.0637233 0.0621524 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3352928101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.032895 -0.033298 0.024825 Rot= 0.999999 0.000713 -0.000227 -0.001461 Ang= 0.19 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1037 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3288 2674. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1754.22230537 A.U. after 12 cycles NFock= 12 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 0.002145518 0.001635742 -0.004457656 2 9 -0.001128354 0.000443760 -0.000372196 3 9 0.000578143 -0.000794237 0.000264939 4 8 -0.000445528 0.001385834 0.007760707 5 1 0.000927017 0.000620729 -0.002543781 6 7 0.000025121 -0.000399197 0.003342144 7 7 -0.003018360 -0.004148840 0.004276586 8 7 -0.001125835 -0.003433079 -0.003654188 9 7 -0.000405686 0.002336907 0.003046222 10 7 -0.000231399 -0.000210014 0.000834266 11 6 0.004116327 0.006753187 0.000276258 12 6 0.000160475 0.002779048 -0.004335501 13 6 0.000103997 -0.000045350 -0.000235901 14 6 -0.000645154 -0.007562517 0.000113920 15 6 0.000703414 0.007352368 0.001359150 16 6 0.000268436 -0.003841617 0.000501887 17 6 0.003212661 0.001133702 0.000709886 18 6 -0.000515338 0.003980227 0.000029483 19 6 -0.002285834 -0.003774389 0.000884139 20 6 -0.000698365 -0.000360672 -0.000893410 21 6 -0.001211303 -0.002551126 -0.004169038 22 6 -0.001337139 -0.004190742 0.000763807 23 6 -0.000207104 -0.000505600 0.001643263 24 6 0.001711429 0.001478972 -0.003035323 25 6 -0.000283939 -0.000616994 -0.000178686 26 6 -0.001147683 -0.000053448 0.002410459 27 6 0.000321079 -0.002858640 -0.002517381 28 6 -0.000334486 0.001715607 0.002426357 29 6 0.000344134 -0.000968930 -0.001680923 30 6 0.000733185 0.003417267 0.001156010 31 6 0.000778964 0.000095357 -0.002572267 32 1 -0.000142922 -0.000325587 0.001172916 33 1 0.000192979 -0.000477233 -0.000800775 34 1 -0.000179476 0.001107395 -0.000127462 35 1 -0.000304793 -0.000334119 -0.000544409 36 1 -0.000364576 0.000426487 -0.000301673 37 1 0.000438779 0.000004374 -0.000674630 38 1 0.000062716 -0.000058013 -0.000352907 39 1 -0.000066663 -0.000017097 0.000108336 40 1 0.000107351 0.000364492 0.000034740 41 1 -0.000447156 -0.000535154 0.000598372 42 1 0.000325584 0.000634466 -0.000512152 43 1 -0.000730214 0.000396675 0.000246414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007760707 RMS 0.002143126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007292372 RMS 0.001430790 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 35 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00134 0.00327 0.00756 0.00884 Eigenvalues --- 0.01024 0.01430 0.01479 0.01630 0.01780 Eigenvalues --- 0.01796 0.01854 0.01890 0.02016 0.02079 Eigenvalues --- 0.02098 0.02141 0.02145 0.02156 0.02183 Eigenvalues --- 0.02183 0.02204 0.02212 0.02214 0.02338 Eigenvalues --- 0.02425 0.02454 0.02514 0.02559 0.02588 Eigenvalues --- 0.02946 0.03294 0.04471 0.05129 0.05678 Eigenvalues --- 0.05791 0.05881 0.06730 0.06848 0.07219 Eigenvalues --- 0.07914 0.08365 0.09146 0.10307 0.12351 Eigenvalues --- 0.13155 0.14491 0.14971 0.15847 0.15969 Eigenvalues --- 0.16000 0.16002 0.16007 0.16011 0.16100 Eigenvalues --- 0.16228 0.17039 0.17902 0.19484 0.20699 Eigenvalues --- 0.22003 0.22153 0.22724 0.22936 0.23794 Eigenvalues --- 0.23945 0.24393 0.24419 0.24609 0.24991 Eigenvalues --- 0.25483 0.25630 0.25992 0.27873 0.28459 Eigenvalues --- 0.29711 0.30355 0.30410 0.32018 0.32829 Eigenvalues --- 0.33354 0.34226 0.34323 0.34871 0.34992 Eigenvalues --- 0.35114 0.35273 0.35295 0.35394 0.35413 Eigenvalues --- 0.35438 0.35527 0.35590 0.35697 0.35950 Eigenvalues --- 0.36071 0.37063 0.38266 0.39947 0.41982 Eigenvalues --- 0.42513 0.43839 0.45522 0.45785 0.46560 Eigenvalues --- 0.46733 0.47311 0.47881 0.49186 0.49865 Eigenvalues --- 0.50709 0.50942 0.51812 0.52497 0.53444 Eigenvalues --- 0.55077 0.56067 0.56827 0.58739 0.60751 Eigenvalues --- 0.64300 0.68469 1.29751 RFO step: Lambda= 0.00000000D+00 EMin= 1.63000993D-05 Quartic linear search produced a step of -0.99998. Iteration 1 RMS(Cart)= 0.04991579 RMS(Int)= 0.00040732 Iteration 2 RMS(Cart)= 0.00108824 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30931 -0.00343 -0.01408 0.00000 -0.01408 3.29524 R2 3.23578 0.00045 0.00341 -0.00000 0.00341 3.23918 R3 2.53057 0.00097 0.00491 0.00000 0.00491 2.53549 R4 2.54926 0.00026 0.00068 0.00000 0.00068 2.54994 R5 1.84237 0.00246 0.00566 -0.00000 0.00566 1.84803 R6 2.61796 -0.00282 -0.01149 -0.00001 -0.01150 2.60646 R7 2.56918 -0.00203 -0.00821 0.00000 -0.00821 2.56097 R8 2.50533 -0.00550 -0.00685 0.00000 -0.00685 2.49848 R9 2.55513 -0.00201 -0.00325 -0.00000 -0.00325 2.55187 R10 2.49010 0.00171 0.00596 0.00000 0.00596 2.49607 R11 2.52887 0.00307 0.00532 -0.00000 0.00532 2.53419 R12 2.75066 -0.00030 -0.00131 0.00000 -0.00131 2.74936 R13 2.45275 0.00165 0.00470 -0.00000 0.00469 2.45744 R14 2.60835 -0.00225 -0.00462 0.00000 -0.00461 2.60374 R15 2.18764 0.00070 0.00068 0.00000 0.00068 2.18832 R16 2.04268 -0.00063 -0.00113 -0.00000 -0.00113 2.04155 R17 2.04320 -0.00052 -0.00160 -0.00000 -0.00160 2.04160 R18 2.86544 0.00028 0.00028 -0.00000 0.00027 2.86571 R19 2.05318 0.00053 0.00106 -0.00000 0.00106 2.05424 R20 2.06746 -0.00063 -0.00134 -0.00000 -0.00134 2.06612 R21 2.92116 0.00305 0.02737 0.00004 0.02741 2.94856 R22 2.78810 -0.00434 -0.01017 -0.00000 -0.01017 2.77793 R23 2.79676 0.00048 0.00350 -0.00001 0.00349 2.80026 R24 2.78802 -0.00177 -0.00614 0.00000 -0.00614 2.78188 R25 2.99606 -0.00164 -0.01588 -0.00003 -0.01591 2.98016 R26 2.54210 0.00165 0.00253 0.00000 0.00253 2.54463 R27 2.04943 -0.00106 -0.00288 0.00000 -0.00288 2.04654 R28 2.74407 0.00008 0.00229 -0.00001 0.00228 2.74634 R29 2.54997 -0.00264 -0.00692 0.00000 -0.00691 2.54306 R30 2.05848 -0.00012 -0.00142 -0.00000 -0.00142 2.05706 R31 2.52084 -0.00006 -0.00294 -0.00000 -0.00294 2.51790 R32 2.79417 -0.00339 -0.00155 0.00001 -0.00154 2.79263 R33 2.05108 -0.00001 0.00021 0.00000 0.00021 2.05129 R34 2.58344 0.00137 0.00205 0.00000 0.00205 2.58550 R35 2.04278 -0.00054 -0.00165 -0.00000 -0.00165 2.04113 R36 2.78611 0.00038 0.00159 0.00001 0.00160 2.78771 R37 2.64579 0.00072 0.00242 0.00000 0.00242 2.64821 R38 2.64344 0.00197 0.00356 0.00000 0.00356 2.64700 R39 2.62409 -0.00230 -0.00560 -0.00000 -0.00560 2.61849 R40 2.04939 0.00010 0.00003 -0.00000 0.00003 2.04942 R41 2.64056 0.00211 0.00544 0.00000 0.00544 2.64601 R42 2.04823 0.00012 0.00036 -0.00000 0.00036 2.04859 R43 2.64286 0.00056 0.00087 -0.00000 0.00087 2.64373 R44 2.72269 -0.00171 -0.00527 -0.00000 -0.00528 2.71741 R45 2.62388 -0.00165 -0.00310 0.00000 -0.00310 2.62078 R46 2.04770 0.00038 0.00120 -0.00000 0.00120 2.04889 R47 2.04962 -0.00092 -0.00231 -0.00000 -0.00231 2.04731 A1 1.55777 -0.00232 -0.00418 -0.00000 -0.00419 1.55359 A2 1.87773 -0.00237 -0.00743 0.00000 -0.00743 1.87030 A3 1.79432 -0.00056 0.00042 -0.00000 0.00042 1.79474 A4 1.80753 -0.00531 -0.01261 0.00000 -0.01261 1.79492 A5 1.90393 0.00279 0.00816 -0.00000 0.00816 1.91209 A6 2.09908 -0.00058 -0.00168 0.00000 -0.00168 2.09740 A7 2.28014 -0.00221 -0.00648 0.00000 -0.00648 2.27367 A8 1.96062 -0.00370 -0.01108 0.00001 -0.01108 1.94954 A9 1.98987 0.00396 0.00883 0.00000 0.00883 1.99870 A10 2.15432 -0.00091 0.00520 -0.00000 0.00520 2.15952 A11 2.13900 -0.00305 -0.01403 0.00000 -0.01403 2.12497 A12 1.92910 -0.00088 -0.00480 0.00000 -0.00480 1.92430 A13 2.21804 -0.00027 -0.00116 -0.00000 -0.00116 2.21688 A14 2.13588 0.00116 0.00611 -0.00000 0.00611 2.14199 A15 1.92177 0.00118 0.00254 0.00001 0.00255 1.92432 A16 1.89182 -0.00120 -0.00376 0.00000 -0.00376 1.88806 A17 1.90015 0.00044 0.00390 -0.00000 0.00390 1.90405 A18 1.96185 0.00008 0.00105 0.00000 0.00105 1.96290 A19 1.87749 -0.00072 -0.00410 -0.00001 -0.00410 1.87338 A20 1.91001 0.00026 0.00056 -0.00000 0.00056 1.91057 A21 1.96939 0.00150 0.01004 -0.00000 0.01003 1.97942 A22 1.99499 0.00141 0.01123 -0.00000 0.01123 2.00622 A23 2.00980 -0.00190 -0.00796 0.00001 -0.00794 2.00186 A24 2.12964 -0.00203 -0.01210 -0.00001 -0.01211 2.11753 A25 2.10836 0.00041 -0.00018 0.00001 -0.00017 2.10819 A26 2.03857 -0.00104 -0.00616 -0.00003 -0.00619 2.03238 A27 2.14717 0.00217 0.00010 -0.00001 0.00008 2.14725 A28 1.94918 -0.00076 -0.00208 0.00001 -0.00207 1.94711 A29 2.07629 -0.00082 0.00033 -0.00000 0.00033 2.07662 A30 2.09386 0.00207 0.01264 0.00003 0.01267 2.10653 A31 2.10608 -0.00129 -0.00587 0.00001 -0.00586 2.10022 A32 2.07704 0.00104 0.00828 -0.00000 0.00828 2.08532 A33 2.09996 0.00025 -0.00240 -0.00000 -0.00240 2.09755 A34 2.11123 0.00010 -0.00138 -0.00001 -0.00139 2.10984 A35 2.08470 -0.00203 -0.01039 0.00001 -0.01039 2.07432 A36 2.06876 0.00197 0.01276 -0.00000 0.01276 2.08152 A37 2.03572 -0.00262 -0.01927 0.00000 -0.01927 2.01645 A38 2.06166 0.00081 0.00401 0.00001 0.00402 2.06568 A39 2.16645 0.00178 0.01487 -0.00001 0.01486 2.18131 A40 2.13541 0.00206 0.01964 -0.00000 0.01964 2.15504 A41 2.05888 -0.00152 0.00211 -0.00001 0.00210 2.06098 A42 2.12582 0.00095 0.00387 0.00000 0.00387 2.12970 A43 2.09033 0.00059 -0.00659 0.00001 -0.00658 2.08376 A44 2.20617 -0.00400 -0.02236 0.00001 -0.02235 2.18381 A45 2.02521 0.00095 0.00708 -0.00001 0.00707 2.03228 A46 2.12309 -0.00025 0.00599 -0.00002 0.00597 2.12907 A47 1.93915 -0.00176 -0.00379 -0.00001 -0.00379 1.93536 A48 1.94514 0.00236 0.00399 0.00001 0.00400 1.94913 A49 1.98071 0.00446 0.01218 -0.00000 0.01218 1.99289 A50 2.20984 -0.00729 -0.01741 -0.00001 -0.01741 2.19242 A51 2.09261 0.00283 0.00518 0.00001 0.00519 2.09780 A52 1.93327 0.00071 -0.00113 0.00001 -0.00112 1.93215 A53 2.10503 -0.00096 -0.00461 -0.00002 -0.00463 2.10039 A54 2.24489 0.00024 0.00574 0.00002 0.00575 2.25064 A55 1.99224 0.00086 0.00432 -0.00001 0.00432 1.99655 A56 2.07486 0.00087 0.00359 -0.00001 0.00359 2.07845 A57 2.21604 -0.00173 -0.00789 0.00001 -0.00788 2.20816 A58 2.12210 -0.00168 -0.00557 0.00001 -0.00556 2.11654 A59 2.08359 0.00122 0.00386 0.00000 0.00386 2.08744 A60 2.07750 0.00047 0.00171 -0.00001 0.00171 2.07920 A61 2.10667 -0.00011 -0.00008 0.00000 -0.00008 2.10659 A62 2.10437 -0.00030 -0.00335 0.00001 -0.00334 2.10104 A63 2.07213 0.00040 0.00343 -0.00002 0.00341 2.07554 A64 2.08749 -0.00008 -0.00035 0.00000 -0.00034 2.08714 A65 2.10020 0.00010 0.00218 -0.00000 0.00218 2.10237 A66 2.09549 -0.00001 -0.00183 0.00000 -0.00183 2.09367 A67 2.10042 0.00014 -0.00049 -0.00000 -0.00049 2.09992 A68 2.09054 0.00021 0.00038 0.00000 0.00038 2.09092 A69 2.09223 -0.00035 0.00011 0.00000 0.00011 2.09233 A70 2.08559 0.00011 0.00182 -0.00000 0.00182 2.08741 A71 2.09437 -0.00001 -0.00117 0.00000 -0.00117 2.09320 A72 2.10322 -0.00010 -0.00065 -0.00000 -0.00065 2.10257 A73 2.10869 -0.00053 -0.00261 0.00001 -0.00261 2.10608 A74 2.07824 0.00021 -0.00002 -0.00000 -0.00002 2.07822 A75 2.09625 0.00032 0.00263 -0.00000 0.00263 2.09888 A76 3.15491 -0.00114 -0.01328 -0.00000 -0.01328 3.14164 A77 3.13694 0.00031 0.00467 0.00000 0.00467 3.14161 D1 0.01474 -0.00032 -0.00600 0.00000 -0.00600 0.00874 D2 -3.13468 -0.00039 -0.01066 -0.00000 -0.01066 3.13785 D3 -0.01600 0.00038 0.00654 0.00002 0.00656 -0.00944 D4 3.12800 0.00016 0.00205 0.00012 0.00217 3.13017 D5 -0.89995 -0.00003 0.00279 0.00003 0.00282 -0.89714 D6 1.63479 0.00045 0.01134 0.00001 0.01135 1.64614 D7 2.86563 -0.00023 0.00011 -0.00000 0.00011 2.86574 D8 -0.00521 -0.00011 -0.00159 -0.00000 -0.00160 -0.00680 D9 3.13475 -0.00003 -0.00024 0.00000 -0.00024 3.13451 D10 0.00057 0.00024 0.00503 0.00000 0.00504 0.00560 D11 -3.12139 -0.00023 -0.00958 0.00001 -0.00958 -3.13097 D12 -0.00674 0.00024 0.00549 -0.00000 0.00549 -0.00125 D13 -3.14090 0.00012 -0.00847 0.00004 -0.00843 3.13386 D14 0.00749 -0.00008 -0.00241 0.00000 -0.00240 0.00509 D15 -3.13248 -0.00016 -0.00375 -0.00000 -0.00375 -3.13623 D16 0.00396 -0.00029 -0.00689 -0.00000 -0.00689 -0.00292 D17 3.12701 0.00013 0.00689 -0.00000 0.00689 3.13391 D18 3.13709 -0.00015 0.00897 -0.00005 0.00892 -3.13717 D19 -0.02304 0.00028 0.02275 -0.00005 0.02270 -0.00034 D20 -0.83628 0.00001 0.00704 -0.00004 0.00700 -0.82929 D21 -2.98885 -0.00006 0.00658 -0.00005 0.00654 -2.98232 D22 1.21805 0.00008 0.00587 -0.00005 0.00582 1.22387 D23 2.31457 -0.00017 -0.01028 0.00001 -0.01027 2.30430 D24 0.16200 -0.00023 -0.01074 0.00001 -0.01073 0.15127 D25 -1.91428 -0.00010 -0.01146 0.00001 -0.01145 -1.92573 D26 -0.00915 0.00019 0.00375 -0.00002 0.00373 -0.00542 D27 3.13968 0.00031 0.00825 -0.00001 0.00823 -3.13527 D28 -0.00359 0.00008 0.00139 0.00003 0.00142 -0.00216 D29 -3.13581 -0.00005 -0.00187 -0.00001 -0.00188 -3.13769 D30 1.20131 0.00152 0.00540 0.00000 0.00541 1.20672 D31 -1.28043 -0.00049 -0.01365 0.00002 -0.01363 -1.29406 D32 -2.60357 0.00086 0.00551 0.00004 0.00555 -2.59802 D33 -2.97075 0.00087 0.00310 0.00001 0.00311 -2.96765 D34 0.83069 -0.00114 -0.01595 0.00003 -0.01593 0.81476 D35 -0.49246 0.00020 0.00320 0.00005 0.00325 -0.48921 D36 -0.86699 0.00076 0.00171 0.00001 0.00171 -0.86527 D37 2.93446 -0.00125 -0.01735 0.00002 -0.01733 2.91713 D38 1.61131 0.00009 0.00181 0.00004 0.00185 1.61317 D39 -0.02105 -0.00187 -0.01928 -0.00000 -0.01928 -0.04033 D40 -2.55674 -0.00223 -0.00365 0.00006 -0.00359 -2.56033 D41 2.45195 0.00017 -0.00055 -0.00001 -0.00056 2.45139 D42 -0.08374 -0.00018 0.01509 0.00004 0.01513 -0.06861 D43 0.06253 0.00020 0.01154 0.00000 0.01154 0.07407 D44 2.68017 -0.00056 -0.01134 0.00001 -0.01133 2.66883 D45 -2.40150 -0.00034 0.00505 -0.00003 0.00502 -2.39648 D46 0.21613 -0.00110 -0.01783 -0.00002 -0.01785 0.19828 D47 -2.87929 -0.00144 0.00731 0.00011 0.00741 -2.87188 D48 0.27844 -0.00145 0.00613 0.00010 0.00623 0.28467 D49 -0.27736 -0.00010 -0.00565 0.00005 -0.00560 -0.28296 D50 2.88037 -0.00012 -0.00682 0.00005 -0.00678 2.87359 D51 2.28053 0.00141 0.01623 0.00012 0.01635 2.29688 D52 -0.84492 0.00140 0.01506 0.00011 0.01517 -0.82975 D53 0.06675 0.00015 -0.00100 -0.00017 -0.00117 0.06558 D54 3.07405 0.00038 -0.00560 -0.00014 -0.00573 3.06831 D55 -2.49604 -0.00004 0.01527 -0.00010 0.01516 -2.48087 D56 0.51126 0.00019 0.01067 -0.00008 0.01060 0.52186 D57 1.23586 -0.00047 -0.00230 -0.00016 -0.00246 1.23341 D58 -2.04003 -0.00024 -0.00689 -0.00013 -0.00702 -2.04705 D59 -0.21725 0.00221 0.01189 -0.00005 0.01184 -0.20541 D60 -2.56102 0.00082 0.00317 -0.00004 0.00313 -2.55789 D61 2.29183 0.00279 0.03037 0.00001 0.03038 2.32221 D62 -0.05194 0.00140 0.02165 0.00003 0.02168 -0.03026 D63 3.13810 -0.00019 -0.00386 -0.00000 -0.00386 3.13424 D64 -0.21007 -0.00019 0.00047 -0.00002 0.00045 -0.20962 D65 -0.01984 -0.00017 -0.00257 -0.00000 -0.00257 -0.02242 D66 2.91517 -0.00018 0.00176 -0.00002 0.00174 2.91690 D67 -2.82850 0.00001 -0.00421 -0.00000 -0.00421 -2.83271 D68 0.51436 -0.00009 -0.00398 0.00001 -0.00398 0.51038 D69 0.51646 -0.00024 -0.00947 0.00002 -0.00945 0.50701 D70 -2.42386 -0.00034 -0.00924 0.00002 -0.00922 -2.43308 D71 -0.28892 0.00029 0.01767 -0.00005 0.01762 -0.27130 D72 2.63803 0.00023 0.01565 -0.00005 0.01560 2.65363 D73 2.76629 -0.00012 -0.02187 0.00011 -0.02177 2.74452 D74 -0.23570 -0.00016 -0.01691 0.00008 -0.01683 -0.25253 D75 -0.10805 -0.00071 -0.00833 0.00019 -0.00814 -0.11619 D76 3.02527 -0.00078 -0.01323 0.00018 -0.01305 3.01223 D77 1.19623 0.00052 0.00670 0.00021 0.00691 1.20314 D78 -1.95364 0.00044 0.00180 0.00021 0.00201 -1.95163 D79 -2.74558 0.00026 0.01239 0.00019 0.01258 -2.73300 D80 0.38774 0.00019 0.00749 0.00018 0.00767 0.39541 D81 0.01468 -0.00033 -0.00596 -0.00003 -0.00599 0.00870 D82 -3.13718 -0.00017 -0.00233 0.00001 -0.00231 -3.13949 D83 -3.12956 -0.00009 -0.00099 -0.00014 -0.00113 -3.13069 D84 0.00176 0.00007 0.00264 -0.00010 0.00255 0.00431 D85 -3.05846 0.00010 0.01320 -0.00111 0.01209 -3.04638 D86 0.08563 0.00007 0.01192 -0.00110 0.01082 0.09645 D87 0.09383 -0.00006 0.00942 -0.00116 0.00826 0.10209 D88 -3.04526 -0.00009 0.00814 -0.00115 0.00699 -3.03827 D89 -3.13251 -0.00008 -0.00218 -0.00006 -0.00224 -3.13475 D90 0.01467 -0.00006 -0.00104 -0.00014 -0.00117 0.01349 D91 0.00659 -0.00005 -0.00091 -0.00007 -0.00098 0.00561 D92 -3.12942 -0.00002 0.00024 -0.00015 0.00009 -3.12933 D93 3.13563 0.00003 0.00032 0.00004 0.00037 3.13600 D94 -0.00516 0.00003 0.00074 0.00004 0.00078 -0.00438 D95 -0.00353 -0.00000 -0.00091 0.00005 -0.00086 -0.00439 D96 3.13887 0.00000 -0.00050 0.00005 -0.00045 3.13842 D97 -0.00487 0.00007 0.00196 0.00004 0.00200 -0.00287 D98 3.14116 0.00002 0.00077 -0.00000 0.00076 -3.14126 D99 3.13124 0.00004 0.00081 0.00011 0.00093 3.13217 D100 -0.00592 -0.00001 -0.00038 0.00007 -0.00031 -0.00622 D101 0.00004 -0.00003 -0.00120 0.00001 -0.00119 -0.00116 D102 -3.14021 -0.00003 -0.00071 -0.00001 -0.00072 -3.14093 D103 3.13720 0.00001 -0.00000 0.00005 0.00005 3.13725 D104 -0.00304 0.00002 0.00049 0.00003 0.00052 -0.00252 D105 0.00298 -0.00002 -0.00059 -0.00003 -0.00062 0.00236 D106 -3.14068 0.00001 0.00023 -0.00002 0.00021 -3.14046 D107 -3.13997 -0.00002 -0.00109 -0.00001 -0.00109 -3.14106 D108 -0.00043 0.00000 -0.00026 -0.00000 -0.00026 -0.00069 D109 -0.00120 0.00003 0.00165 -0.00001 0.00165 0.00045 D110 3.13958 0.00003 0.00123 -0.00000 0.00123 3.14081 D111 -3.14072 0.00001 0.00083 -0.00001 0.00081 -3.13990 D112 0.00006 0.00000 0.00040 -0.00001 0.00039 0.00045 Item Value Threshold Converged? Maximum Force 0.007292 0.000002 NO RMS Force 0.001431 0.000001 NO Maximum Displacement 0.191316 0.000006 NO RMS Displacement 0.050009 0.000004 NO Predicted change in Energy=-1.550301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637477 5.304676 7.292859 2 9 0 -1.112377 7.928423 3.839823 3 9 0 3.889699 9.619542 3.879598 4 8 0 3.112114 5.625451 4.902915 5 1 0 3.256159 5.387767 3.965303 6 7 0 5.261442 7.451747 0.951786 7 7 0 4.353251 6.049010 2.459889 8 7 0 4.952743 7.085873 3.083658 9 7 0 2.052701 7.543062 8.479027 10 7 0 -0.385908 9.409509 15.449872 11 6 0 4.561606 6.314462 1.182862 12 6 0 5.485697 7.911355 2.171013 13 6 0 4.938262 7.172952 4.535874 14 6 0 3.537505 6.927738 5.062592 15 6 0 2.418931 8.006933 4.925825 16 6 0 1.062367 7.512754 4.592129 17 6 0 0.116965 8.365218 4.153108 18 6 0 0.347273 9.796375 4.257200 19 6 0 1.635405 10.182072 4.202977 20 6 0 2.660303 9.345997 4.363912 21 6 0 3.072531 7.578961 6.295742 22 6 0 2.291981 6.919414 7.363275 23 6 0 1.001262 5.525672 8.869101 24 6 0 1.320545 6.766099 9.350072 25 6 0 0.952525 7.318230 10.667609 26 6 0 0.307952 6.531498 11.631678 27 6 0 -0.039619 7.064534 12.862565 28 6 0 0.260083 8.402612 13.145947 29 6 0 0.907573 9.198063 12.194516 30 6 0 1.249455 8.654361 10.965338 31 6 0 -0.097768 8.960337 14.422156 32 1 0 4.195754 5.665721 0.400284 33 1 0 6.011713 8.816321 2.438474 34 1 0 0.832206 6.461937 4.717281 35 1 0 -0.482595 10.432963 4.558889 36 1 0 3.700130 8.372214 6.689665 37 1 0 0.433860 4.738673 9.343805 38 1 0 0.078627 5.491481 11.426911 39 1 0 -0.537879 6.452289 13.605596 40 1 0 1.137581 10.233136 12.420941 41 1 0 1.750446 9.260907 10.220462 42 1 0 5.324452 8.148277 4.820992 43 1 0 5.582573 6.391385 4.947476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135095 0.000000 3 F 5.944823 5.280363 0.000000 4 O 2.826532 4.927491 4.195781 0.000000 5 H 3.701306 5.055174 4.279794 0.977937 0.000000 6 N 7.612637 7.013811 3.892697 4.854522 4.166828 7 N 5.593484 5.942180 3.870290 2.772760 1.976645 8 N 5.646328 6.169875 2.860605 2.971607 2.557198 9 N 2.567056 5.629249 5.370389 4.193825 5.144640 10 N 9.353107 11.726662 12.336781 11.738550 12.701748 11 C 6.848523 6.469807 4.318263 4.051489 3.210130 12 C 6.916421 6.805865 2.895578 4.280484 3.815601 13 C 4.688987 6.137219 2.741529 2.421631 2.518315 14 C 3.349408 4.911002 2.961304 1.379278 1.911730 15 C 3.676372 3.695362 2.420383 2.480420 2.912659 16 C 3.535577 2.338431 3.597230 2.803563 3.117885 17 C 4.640788 1.341723 3.985180 4.127887 4.330707 18 C 5.572720 2.407078 3.566880 5.045582 5.289862 19 C 5.773765 3.572271 2.345817 4.840803 5.066427 20 C 5.094818 4.064148 1.349371 3.786439 4.022625 21 C 2.868099 4.864886 3.266418 2.399528 3.204059 22 C 1.743764 5.002246 4.688219 2.898332 3.849909 23 C 1.714102 5.961067 7.070925 4.494027 5.399149 24 C 2.543290 6.134570 6.683470 4.928286 5.885757 25 C 3.989047 7.159246 7.745974 6.384436 7.345361 26 C 4.700859 8.042495 9.080730 7.345780 8.292970 27 C 6.077119 9.127266 10.132192 8.681037 9.635091 28 C 6.764101 9.418728 10.025979 9.153921 10.116817 29 C 6.302179 8.688675 8.843561 8.413738 9.367719 30 C 4.985785 7.541764 7.623003 7.028283 7.981102 31 C 8.197671 10.680826 11.290703 10.584930 11.548068 32 H 7.360892 6.717627 5.275604 4.631370 3.697223 33 H 7.418264 7.314698 2.687925 4.966166 4.656100 34 H 2.936207 2.588807 4.474421 2.435600 2.755877 35 H 6.186163 2.680746 4.498894 6.012691 6.307505 36 H 3.745420 5.610595 3.080298 3.329106 4.065241 37 H 2.444470 6.546692 8.100819 5.261266 6.108599 38 H 4.422137 8.057362 9.408884 7.196007 8.110676 39 H 6.774941 9.893398 11.145849 9.473265 10.414566 40 H 7.129996 9.165675 8.994731 9.036053 9.973154 41 H 4.922945 7.119257 6.701610 6.583842 7.509687 42 H 5.271620 6.514891 2.260389 3.356457 3.553935 43 H 4.716518 6.957855 3.798313 2.586854 2.717374 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184957 1.350393 0.000000 9 N 8.183136 6.614737 6.142416 0.000000 10 N 15.681833 14.229977 13.668348 7.617291 0.000000 11 C 1.355206 1.320862 2.088322 7.812688 15.414435 12 C 1.322136 2.198684 1.341037 7.191115 14.596174 13 C 3.609412 2.432117 1.454896 4.900194 12.347645 14 C 4.488347 2.865600 2.438049 3.775619 11.377520 15 C 4.917426 3.695388 3.265292 3.602020 10.981344 16 C 5.557702 4.185560 4.194370 4.011192 11.116913 17 C 6.127686 5.116437 5.115193 4.810051 11.356069 18 C 6.369623 5.772428 5.471231 5.080328 11.223329 19 C 5.583284 5.244734 4.673762 5.042134 11.453174 20 C 4.690065 4.166713 3.464461 4.533644 11.497041 21 C 5.776277 4.323743 3.754439 2.409995 9.955391 22 C 7.085779 5.389771 5.042071 1.300421 8.874949 23 C 9.194714 7.251738 7.177728 2.308147 7.766272 24 C 9.302257 7.562152 7.250039 1.377840 6.863466 25 C 10.629290 8.974548 8.577415 2.459843 5.388403 26 C 11.808641 10.035883 9.744232 3.742541 4.831459 27 C 13.042923 11.337736 10.979579 4.880799 3.508986 28 C 13.214208 11.682692 11.180542 5.072716 2.596000 29 C 12.182149 10.795934 10.189822 4.225541 3.509295 30 C 10.854195 9.421468 8.848468 2.839354 4.832774 31 C 14.575590 13.091342 12.553199 6.477188 1.158007 32 H 2.151682 2.100878 3.128955 8.566398 16.170890 33 H 2.152954 3.226293 2.128880 7.333706 14.511303 34 H 5.897186 4.202866 4.476253 4.099899 11.196450 35 H 7.408967 6.856402 6.551505 5.490605 10.939393 36 H 6.017325 4.869789 4.028275 2.569695 9.721775 37 H 10.054467 8.029129 8.069640 3.351580 7.731286 38 H 11.850420 9.949409 9.793312 4.098289 5.634799 39 H 13.955283 12.178364 11.885265 5.846588 3.488495 40 H 12.501354 11.272533 10.566247 4.859283 3.489098 41 H 10.075142 8.793029 8.119079 2.464740 5.650914 42 H 3.931905 3.305292 2.070072 4.944882 12.131447 43 H 4.146448 2.795808 2.086341 5.124277 12.451192 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481604 2.537221 0.000000 14 C 4.059211 3.622731 1.516469 0.000000 15 C 4.633064 4.123490 2.682278 1.560313 0.000000 16 C 5.030277 5.058313 3.891168 2.586482 1.481834 17 C 5.725627 5.740904 4.981256 3.820158 2.454487 18 C 6.271832 5.857377 5.295014 4.365239 2.817965 19 C 5.713331 4.910171 4.480455 3.866214 2.422323 20 C 4.787926 3.853550 3.152902 2.665635 1.472107 21 C 5.473376 4.790328 2.596715 1.470017 1.577031 22 C 6.611707 6.176030 3.880886 2.616208 2.672074 23 C 8.507439 8.406308 6.081969 4.784123 4.869894 24 C 8.798396 8.378483 6.035719 4.829444 4.724414 25 C 10.197718 9.648501 7.314737 6.184725 5.965965 26 C 11.283547 10.872774 8.497156 7.330751 7.183426 27 C 12.575745 12.064638 9.701796 8.582198 8.362083 28 C 12.883279 12.165424 9.875767 8.846320 8.508090 29 C 11.955067 11.094387 8.888325 7.933174 7.519100 30 C 10.589727 9.789686 7.559093 6.561922 6.185674 31 C 14.282484 13.504293 11.238101 10.244419 9.870312 32 H 1.080343 3.137245 4.463874 4.874740 5.396192 33 H 3.152566 1.080367 2.872637 4.071172 4.444109 34 H 5.140262 5.499024 4.171108 2.766741 2.224455 35 H 7.335092 6.905140 6.325653 5.357380 3.799884 36 H 5.941495 4.880456 2.758626 2.181817 2.210437 37 H 9.280216 9.329304 7.023643 5.723060 5.842995 38 H 11.212268 10.989260 8.598244 7.384527 7.353139 39 H 13.429373 13.006229 10.619196 9.477221 9.300434 40 H 12.384441 11.373557 9.272766 8.416092 7.923043 41 H 9.912738 8.975913 6.843702 5.936403 5.482016 42 H 4.144973 2.665430 1.087057 2.177444 2.910845 43 H 3.901360 3.166771 1.093344 2.117364 3.552337 16 17 18 19 20 16 C 0.000000 17 C 1.346558 0.000000 18 C 2.416290 1.453302 0.000000 19 C 2.757728 2.368355 1.345729 0.000000 20 C 2.442593 2.734033 2.358884 1.332418 0.000000 21 C 2.635799 3.734227 4.061971 3.636094 2.650342 22 C 3.089216 4.138384 4.659023 4.589500 3.875583 23 C 4.716430 5.575445 6.319512 6.622454 6.135472 24 C 4.823087 5.569041 6.005595 6.185514 5.771708 25 C 6.079585 6.650794 6.899338 7.103476 6.838489 26 C 7.147534 7.702467 8.064979 8.382983 8.140969 27 C 8.355560 8.807437 9.036866 9.354850 9.204442 28 C 8.637320 8.994055 8.997777 9.221426 9.152877 29 C 7.788486 8.122988 7.979530 8.084720 8.025727 30 C 6.477350 6.911774 6.864200 6.943514 6.785844 31 C 10.003541 10.288519 10.208984 10.436864 10.436664 32 H 5.549884 6.165022 6.837317 6.435315 5.622489 33 H 5.552796 6.155609 6.029440 4.912312 3.901258 34 H 1.082984 2.110057 3.400781 3.840448 3.432872 35 H 3.303881 2.190821 1.088550 2.162301 3.331264 36 H 3.477947 4.390130 4.380270 3.704360 2.727383 37 H 5.537958 6.339999 7.173660 7.583035 7.140295 38 H 7.194966 7.821000 8.367140 8.752738 8.450343 39 H 9.215636 9.666315 9.967893 10.346191 10.198560 40 H 8.288331 8.537437 8.213526 8.233187 8.247510 41 H 5.933601 6.346913 6.149481 6.088670 5.927415 42 H 4.315279 5.254622 5.273177 4.257620 2.956543 43 H 4.670761 5.865144 6.283216 5.523017 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477798 0.000000 23 C 3.889515 2.424043 0.000000 24 C 3.613742 2.216880 1.368186 0.000000 25 C 4.865761 3.587732 2.539739 1.475192 0.000000 26 C 6.100187 4.722935 3.020628 2.507211 1.401374 27 C 7.285141 5.974915 4.404462 3.778454 2.422095 28 C 7.450743 6.306170 5.207451 4.267484 2.792404 29 C 6.488765 5.518126 4.955161 3.765084 2.422238 30 C 5.126912 4.131799 3.774189 2.485895 1.400734 31 C 8.831625 7.726841 6.621270 5.705465 4.230397 32 H 6.299090 7.326619 9.052361 9.464479 10.893451 33 H 5.004834 6.456650 8.791243 8.601201 9.775394 34 H 2.959448 3.056389 4.259434 4.668376 6.012829 35 H 4.878617 5.282791 6.697855 6.297034 7.005540 36 H 1.085498 2.132431 4.487386 3.914051 4.948157 37 H 4.931583 3.482922 1.080119 2.212850 2.945435 38 H 6.296819 4.842631 2.719342 2.735009 2.162696 39 H 8.230335 6.869707 5.065763 4.654213 3.406306 40 H 6.950305 6.155760 5.898676 4.635091 3.406626 41 H 4.469931 3.733546 4.042207 2.677025 2.147234 42 H 2.751392 4.143571 6.477284 6.201149 7.347493 43 H 3.086822 4.116175 6.092373 6.139068 7.417298 26 27 28 29 30 26 C 0.000000 27 C 1.385647 0.000000 28 C 2.407565 1.400207 0.000000 29 C 2.790502 2.428047 1.399003 0.000000 30 C 2.415984 2.790830 2.407756 1.386857 0.000000 31 C 3.721645 2.455560 1.437993 2.455526 3.722663 32 H 11.916743 13.236446 13.617342 12.743370 11.368070 33 H 11.057500 12.179863 12.161512 11.017183 9.767945 34 H 6.934591 8.213943 8.668099 7.962481 6.634684 35 H 8.116078 8.971822 8.855025 7.858775 6.870664 36 H 6.270454 7.334879 7.315629 6.227663 4.936274 37 H 2.909370 4.244465 5.283079 5.313861 4.315921 38 H 1.084507 2.132975 3.385660 3.874935 3.404071 39 H 2.148966 1.084066 2.156798 3.408776 3.874872 40 H 3.874706 3.408941 2.155564 1.084227 2.150309 41 H 3.394406 3.874158 3.393570 2.147388 1.083389 42 H 8.611892 9.727007 9.747687 8.659083 7.390177 43 H 8.515857 9.731948 9.979422 9.069325 7.753170 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451956 4.168718 0.000000 34 H 10.064365 5.530269 6.128897 0.000000 35 H 9.980018 7.868134 7.020379 4.186029 0.000000 36 H 8.634891 6.864915 4.859349 3.970446 5.126605 37 H 6.625309 9.746683 9.768483 4.953084 7.494014 38 H 4.586455 11.771474 11.271561 6.821202 8.479560 39 H 2.674093 14.050132 13.160182 8.993295 9.883912 40 H 2.674129 13.217787 11.198847 8.582632 8.029743 41 H 4.600052 10.739683 8.883433 6.241987 6.197870 42 H 11.056322 5.194199 2.568074 4.799455 6.245821 43 H 11.341753 4.809034 3.515618 4.756465 7.298741 36 37 38 39 40 36 H 0.000000 37 H 5.560180 0.000000 38 H 6.622342 2.243265 0.000000 39 H 8.335282 4.695063 2.459654 0.000000 40 H 6.548069 6.336649 4.959111 4.301788 0.000000 41 H 4.130081 4.790880 4.296403 4.958215 2.482527 42 H 2.486063 7.483257 8.843948 10.696380 8.923887 43 H 3.240756 6.969105 8.549055 10.603145 9.506298 41 42 43 41 H 0.000000 42 H 6.570064 0.000000 43 H 7.122060 1.780251 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276255 0.0637680 0.0618825 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481391930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000943 -0.000655 0.000443 Rot= 1.000000 0.000013 -0.000005 -0.000036 Ang= 0.00 deg. B after Tr= -0.031867 0.032782 -0.024359 Rot= 0.999999 -0.000700 0.000222 0.001425 Ang= -0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2262 211. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2229 2137. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 6 cycles NFock= 6 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 0.000000153 0.000000653 -0.000002042 2 9 0.000001325 0.000002175 0.000000327 3 9 0.000000647 0.000001777 -0.000000710 4 8 -0.000000435 -0.000001207 -0.000000017 5 1 -0.000000127 0.000000706 -0.000001865 6 7 -0.000000784 0.000003245 0.000002648 7 7 -0.000001117 0.000000216 -0.000000095 8 7 0.000000147 0.000001290 0.000001317 9 7 0.000000604 -0.000001189 0.000000111 10 7 -0.000000086 -0.000004105 0.000000100 11 6 0.000000525 0.000002592 -0.000000387 12 6 0.000001382 0.000003296 -0.000001460 13 6 0.000000850 0.000001324 -0.000000078 14 6 -0.000002181 0.000005196 -0.000001134 15 6 -0.000001032 -0.000000529 -0.000003433 16 6 0.000000385 0.000001357 -0.000000518 17 6 -0.000001934 0.000000445 0.000000902 18 6 0.000000705 -0.000000149 -0.000000155 19 6 0.000000883 0.000003480 0.000003298 20 6 0.000000371 0.000000173 0.000001834 21 6 0.000001128 0.000000379 0.000003094 22 6 0.000000857 -0.000000717 -0.000001051 23 6 0.000000248 -0.000001108 -0.000000458 24 6 -0.000000654 -0.000000419 -0.000000759 25 6 -0.000000486 -0.000001954 -0.000000263 26 6 0.000000406 -0.000001682 -0.000000602 27 6 -0.000000059 -0.000002858 -0.000000997 28 6 -0.000000280 -0.000002549 0.000000694 29 6 0.000000137 -0.000003185 -0.000000301 30 6 -0.000000433 -0.000001769 0.000000421 31 6 -0.000000559 -0.000002876 0.000002024 32 1 -0.000000176 0.000002713 -0.000000726 33 1 0.000000486 0.000002021 0.000000608 34 1 0.000000038 0.000000847 -0.000000557 35 1 -0.000000296 0.000001212 0.000000778 36 1 -0.000000090 -0.000000052 0.000000818 37 1 -0.000000406 -0.000001283 -0.000001433 38 1 -0.000000100 -0.000002020 -0.000001122 39 1 -0.000000437 -0.000002807 -0.000000246 40 1 -0.000000136 -0.000002349 0.000001462 41 1 0.000000202 -0.000001621 0.000000496 42 1 0.000000112 0.000000811 0.000000170 43 1 0.000000214 0.000000521 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005196 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004408 RMS 0.000000685 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 Update second 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 43 44 35 DE= 1.04D-09 DEPred=-1.55D-05 R=-6.73D-05 Trust test=-6.73D-05 RLast= 2.39D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00034 0.00300 0.00623 0.00886 Eigenvalues --- 0.01008 0.01415 0.01482 0.01606 0.01760 Eigenvalues --- 0.01794 0.01882 0.01895 0.02018 0.02079 Eigenvalues --- 0.02098 0.02142 0.02146 0.02156 0.02183 Eigenvalues --- 0.02184 0.02205 0.02214 0.02220 0.02345 Eigenvalues --- 0.02432 0.02452 0.02507 0.02540 0.02585 Eigenvalues --- 0.02922 0.03269 0.04476 0.05154 0.05530 Eigenvalues --- 0.05792 0.05859 0.06706 0.06739 0.07228 Eigenvalues --- 0.07804 0.08305 0.09077 0.09884 0.12344 Eigenvalues --- 0.12998 0.13885 0.14955 0.15825 0.15940 Eigenvalues --- 0.15994 0.16003 0.16006 0.16011 0.16093 Eigenvalues --- 0.16233 0.17031 0.18039 0.19333 0.20747 Eigenvalues --- 0.22003 0.22042 0.22816 0.22873 0.23855 Eigenvalues --- 0.23897 0.24386 0.24506 0.24719 0.24994 Eigenvalues --- 0.25446 0.25694 0.26013 0.27761 0.28285 Eigenvalues --- 0.29276 0.30068 0.30521 0.32083 0.32682 Eigenvalues --- 0.33356 0.34114 0.34308 0.34840 0.34990 Eigenvalues --- 0.35064 0.35264 0.35294 0.35393 0.35430 Eigenvalues --- 0.35456 0.35526 0.35565 0.35702 0.35951 Eigenvalues --- 0.36074 0.37228 0.38434 0.39965 0.42014 Eigenvalues --- 0.42520 0.43994 0.45444 0.45745 0.45984 Eigenvalues --- 0.46582 0.47136 0.47863 0.49049 0.50106 Eigenvalues --- 0.50874 0.50937 0.51547 0.52432 0.53459 Eigenvalues --- 0.54937 0.56237 0.56760 0.58673 0.60698 Eigenvalues --- 0.64295 0.69244 1.29672 RFO step: Lambda= 0.00000000D+00 EMin= 1.41046371D-04 Quartic linear search produced a step of -0.96166. Iteration 1 RMS(Cart)= 0.00057226 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23918 0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 0.00000 -0.00000 2.53549 R4 2.54994 0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60646 0.00000 0.00001 -0.00000 0.00001 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49848 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55187 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74936 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94856 -0.00000 -0.00004 -0.00001 -0.00004 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00001 2.77794 R23 2.80026 -0.00000 0.00001 0.00001 0.00001 2.80027 R24 2.78188 0.00000 -0.00000 0.00000 0.00000 2.78188 R25 2.98016 0.00000 0.00003 -0.00000 0.00002 2.98018 R26 2.54463 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74634 -0.00000 0.00001 0.00000 0.00001 2.74636 R29 2.54306 0.00000 -0.00000 -0.00000 -0.00001 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79263 -0.00000 -0.00001 -0.00000 -0.00001 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58550 0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78771 -0.00000 -0.00001 0.00000 -0.00001 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61849 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71741 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79474 0.00000 0.00000 -0.00000 0.00000 1.79474 A4 1.79492 -0.00000 -0.00000 0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 0.00000 0.00000 2.09740 A7 2.27367 0.00000 -0.00000 -0.00000 -0.00000 2.27366 A8 1.94954 -0.00000 -0.00001 0.00000 -0.00000 1.94953 A9 1.99870 0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92432 -0.00000 -0.00001 0.00000 -0.00000 1.92432 A16 1.88806 0.00000 -0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96290 0.00000 -0.00000 -0.00000 -0.00001 1.96290 A19 1.87338 0.00000 0.00001 0.00000 0.00001 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00001 1.97943 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00186 -0.00000 -0.00001 0.00000 -0.00001 2.00185 A24 2.11753 0.00000 0.00000 -0.00000 0.00000 2.11754 A25 2.10819 -0.00000 -0.00001 -0.00001 -0.00002 2.10818 A26 2.03238 -0.00000 0.00002 0.00001 0.00003 2.03241 A27 2.14725 0.00000 0.00001 0.00000 0.00002 2.14727 A28 1.94711 0.00000 -0.00001 -0.00000 -0.00001 1.94710 A29 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A30 2.10653 -0.00000 -0.00003 0.00000 -0.00003 2.10650 A31 2.10022 0.00000 -0.00001 -0.00000 -0.00001 2.10021 A32 2.08532 -0.00000 0.00000 -0.00000 0.00000 2.08532 A33 2.09755 -0.00000 0.00000 0.00000 0.00001 2.09756 A34 2.10984 0.00000 0.00001 0.00000 0.00001 2.10984 A35 2.07432 -0.00000 -0.00001 0.00000 -0.00001 2.07431 A36 2.08152 -0.00000 0.00000 0.00000 0.00000 2.08152 A37 2.01645 0.00000 -0.00000 -0.00001 -0.00001 2.01644 A38 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 A39 2.18131 -0.00000 0.00001 0.00000 0.00001 2.18132 A40 2.15504 -0.00000 0.00000 0.00001 0.00001 2.15506 A41 2.06098 0.00000 0.00001 0.00000 0.00001 2.06099 A42 2.12970 -0.00000 -0.00000 0.00000 0.00000 2.12970 A43 2.08376 -0.00000 -0.00001 -0.00001 -0.00002 2.08374 A44 2.18381 -0.00000 -0.00001 0.00000 -0.00001 2.18381 A45 2.03228 0.00000 0.00001 0.00000 0.00001 2.03229 A46 2.12907 -0.00000 0.00002 0.00000 0.00002 2.12909 A47 1.93536 0.00000 0.00001 0.00000 0.00001 1.93537 A48 1.94913 0.00000 -0.00001 -0.00000 -0.00001 1.94913 A49 1.99289 0.00000 0.00000 -0.00000 0.00000 1.99289 A50 2.19242 -0.00000 0.00001 0.00000 0.00001 2.19243 A51 2.09780 0.00000 -0.00001 -0.00000 -0.00001 2.09780 A52 1.93215 -0.00000 -0.00001 0.00000 -0.00001 1.93214 A53 2.10039 0.00000 0.00002 -0.00000 0.00002 2.10041 A54 2.25064 0.00000 -0.00002 0.00000 -0.00002 2.25063 A55 1.99655 0.00000 0.00001 -0.00000 0.00001 1.99656 A56 2.07845 -0.00000 0.00001 -0.00000 0.00001 2.07846 A57 2.20816 0.00000 -0.00001 0.00000 -0.00001 2.20815 A58 2.11654 0.00000 -0.00001 0.00000 -0.00001 2.11653 A59 2.08744 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07920 0.00000 0.00001 -0.00000 0.00001 2.07921 A61 2.10659 0.00000 -0.00000 0.00000 -0.00000 2.10659 A62 2.10104 -0.00000 -0.00001 0.00000 -0.00001 2.10102 A63 2.07554 0.00000 0.00002 -0.00000 0.00002 2.07556 A64 2.08714 0.00000 -0.00000 0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 -0.00000 0.00000 2.10237 A66 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A67 2.09992 -0.00000 0.00000 -0.00000 0.00000 2.09993 A68 2.09092 0.00000 -0.00000 0.00000 -0.00000 2.09092 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 0.00000 2.10257 A73 2.10608 -0.00000 -0.00001 0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09888 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 0.00000 0.00001 3.13785 D3 -0.00944 0.00000 -0.00002 -0.00000 -0.00002 -0.00945 D4 3.13017 -0.00000 -0.00011 0.00000 -0.00011 3.13006 D5 -0.89714 -0.00000 -0.00003 0.00001 -0.00002 -0.89715 D6 1.64614 -0.00000 -0.00001 0.00002 0.00000 1.64614 D7 2.86574 0.00000 0.00000 0.00002 0.00002 2.86576 D8 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13451 -0.00000 -0.00000 0.00000 -0.00000 3.13451 D10 0.00560 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 0.00000 -0.00001 0.00000 -0.00000 -3.13097 D12 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D13 3.13386 -0.00000 -0.00004 0.00001 -0.00003 3.13382 D14 0.00509 -0.00000 -0.00000 0.00000 -0.00000 0.00509 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D17 3.13391 -0.00000 0.00000 -0.00000 0.00000 3.13391 D18 -3.13717 0.00000 0.00005 -0.00001 0.00004 -3.13713 D19 -0.00034 0.00000 0.00005 -0.00001 0.00004 -0.00030 D20 -0.82929 0.00000 0.00004 -0.00000 0.00004 -0.82925 D21 -2.98232 0.00000 0.00005 0.00000 0.00005 -2.98227 D22 1.22387 -0.00000 0.00004 0.00001 0.00005 1.22392 D23 2.30430 0.00000 -0.00001 0.00001 -0.00000 2.30430 D24 0.15127 0.00000 -0.00000 0.00002 0.00001 0.15128 D25 -1.92573 -0.00000 -0.00001 0.00002 0.00001 -1.92572 D26 -0.00542 -0.00000 0.00002 -0.00000 0.00002 -0.00541 D27 -3.13527 -0.00000 0.00001 -0.00000 0.00001 -3.13526 D28 -0.00216 0.00000 -0.00003 -0.00000 -0.00003 -0.00219 D29 -3.13769 0.00000 0.00001 -0.00000 0.00001 -3.13768 D30 1.20672 0.00000 -0.00000 -0.00001 -0.00002 1.20670 D31 -1.29406 0.00000 -0.00002 -0.00002 -0.00004 -1.29410 D32 -2.59802 -0.00000 -0.00004 -0.00002 -0.00005 -2.59808 D33 -2.96765 -0.00000 -0.00001 -0.00002 -0.00003 -2.96767 D34 0.81476 -0.00000 -0.00002 -0.00002 -0.00005 0.81471 D35 -0.48921 -0.00000 -0.00005 -0.00002 -0.00006 -0.48927 D36 -0.86527 0.00000 -0.00001 -0.00002 -0.00002 -0.86530 D37 2.91713 0.00000 -0.00002 -0.00002 -0.00004 2.91709 D38 1.61317 -0.00000 -0.00004 -0.00002 -0.00006 1.61311 D39 -0.04033 0.00000 -0.00000 0.00001 0.00001 -0.04033 D40 -2.56033 -0.00000 -0.00005 0.00000 -0.00005 -2.56038 D41 2.45139 -0.00000 0.00001 0.00002 0.00003 2.45142 D42 -0.06861 -0.00000 -0.00004 0.00001 -0.00003 -0.06864 D43 0.07407 -0.00000 -0.00000 -0.00000 -0.00000 0.07407 D44 2.66883 -0.00000 -0.00001 -0.00000 -0.00001 2.66882 D45 -2.39648 0.00000 0.00003 0.00000 0.00003 -2.39645 D46 0.19828 0.00000 0.00002 -0.00000 0.00002 0.19830 D47 -2.87188 -0.00000 -0.00010 -0.00003 -0.00013 -2.87201 D48 0.28467 -0.00000 -0.00010 -0.00003 -0.00013 0.28454 D49 -0.28296 0.00000 -0.00005 -0.00002 -0.00007 -0.28303 D50 2.87359 0.00000 -0.00004 -0.00002 -0.00007 2.87353 D51 2.29688 0.00000 -0.00011 -0.00004 -0.00015 2.29673 D52 -0.82975 0.00000 -0.00011 -0.00004 -0.00015 -0.82990 D53 0.06558 0.00000 0.00016 0.00004 0.00020 0.06579 D54 3.06831 0.00000 0.00013 0.00003 0.00017 3.06848 D55 -2.48087 0.00000 0.00010 0.00003 0.00013 -2.48074 D56 0.52186 0.00000 0.00007 0.00002 0.00009 0.52195 D57 1.23341 0.00000 0.00015 0.00005 0.00020 1.23361 D58 -2.04705 0.00000 0.00013 0.00004 0.00017 -2.04689 D59 -0.20541 0.00000 0.00005 0.00001 0.00006 -0.20535 D60 -2.55789 -0.00000 0.00004 0.00001 0.00005 -2.55784 D61 2.32221 0.00000 -0.00001 -0.00000 -0.00002 2.32220 D62 -0.03026 0.00000 -0.00003 -0.00001 -0.00003 -0.03029 D63 3.13424 -0.00000 0.00000 0.00000 0.00001 3.13425 D64 -0.20962 0.00000 0.00002 0.00001 0.00003 -0.20959 D65 -0.02242 -0.00000 0.00000 0.00000 0.00001 -0.02241 D66 2.91690 0.00000 0.00002 0.00001 0.00003 2.91693 D67 -2.83271 -0.00000 0.00000 0.00001 0.00001 -2.83270 D68 0.51038 -0.00000 -0.00001 0.00002 0.00001 0.51039 D69 0.50701 -0.00000 -0.00002 0.00001 -0.00001 0.50700 D70 -2.43308 -0.00000 -0.00002 0.00001 -0.00001 -2.43309 D71 -0.27130 0.00000 0.00005 -0.00001 0.00004 -0.27126 D72 2.65363 0.00000 0.00005 -0.00001 0.00004 2.65367 D73 2.74452 -0.00000 -0.00010 -0.00002 -0.00012 2.74440 D74 -0.25253 -0.00000 -0.00008 -0.00001 -0.00009 -0.25262 D75 -0.11619 0.00000 -0.00018 -0.00001 -0.00019 -0.11638 D76 3.01223 0.00000 -0.00018 -0.00001 -0.00019 3.01204 D77 1.20314 -0.00000 -0.00020 -0.00001 -0.00022 1.20293 D78 -1.95163 -0.00000 -0.00020 -0.00001 -0.00021 -1.95184 D79 -2.73300 0.00000 -0.00018 -0.00001 -0.00019 -2.73319 D80 0.39541 0.00000 -0.00018 -0.00001 -0.00019 0.39523 D81 0.00870 -0.00000 0.00003 0.00000 0.00003 0.00873 D82 -3.13949 -0.00000 -0.00001 0.00000 -0.00001 -3.13950 D83 -3.13069 0.00000 0.00014 -0.00000 0.00013 -3.13056 D84 0.00431 0.00000 0.00009 -0.00000 0.00009 0.00440 D85 -3.04638 0.00000 0.00107 -0.00003 0.00104 -3.04534 D86 0.09645 0.00000 0.00106 -0.00003 0.00103 0.09748 D87 0.10209 0.00000 0.00112 -0.00003 0.00108 0.10317 D88 -3.03827 0.00000 0.00110 -0.00003 0.00107 -3.03720 D89 -3.13475 0.00000 0.00006 -0.00000 0.00005 -3.13470 D90 0.01349 0.00000 0.00013 -0.00000 0.00013 0.01362 D91 0.00561 0.00000 0.00007 -0.00000 0.00006 0.00568 D92 -3.12933 0.00000 0.00014 -0.00000 0.00014 -3.12919 D93 3.13600 0.00000 -0.00004 0.00000 -0.00004 3.13596 D94 -0.00438 -0.00000 -0.00004 0.00000 -0.00004 -0.00441 D95 -0.00439 -0.00000 -0.00005 0.00000 -0.00005 -0.00444 D96 3.13842 -0.00000 -0.00005 0.00000 -0.00005 3.13837 D97 -0.00287 -0.00000 -0.00004 0.00000 -0.00003 -0.00290 D98 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13217 -0.00000 -0.00011 0.00000 -0.00011 3.13206 D100 -0.00622 -0.00000 -0.00007 0.00000 -0.00007 -0.00629 D101 -0.00116 0.00000 -0.00001 0.00000 -0.00001 -0.00117 D102 -3.14093 0.00000 0.00001 0.00000 0.00001 -3.14092 D103 3.13725 0.00000 -0.00005 0.00000 -0.00005 3.13721 D104 -0.00252 0.00000 -0.00003 0.00000 -0.00003 -0.00255 D105 0.00236 0.00000 0.00002 -0.00000 0.00002 0.00238 D106 -3.14046 0.00000 0.00002 -0.00000 0.00002 -3.14045 D107 -3.14106 0.00000 0.00001 -0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00045 -0.00000 0.00001 -0.00000 0.00001 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13990 -0.00000 0.00001 -0.00000 0.00001 -3.13989 D112 0.00045 0.00000 0.00001 -0.00000 0.00001 0.00046 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003300 0.000006 NO RMS Displacement 0.000572 0.000004 NO Predicted change in Energy=-9.554330D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636897 5.304890 7.292621 2 9 0 -1.112353 7.928918 3.839664 3 9 0 3.889851 9.619472 3.879463 4 8 0 3.111917 5.625458 4.902891 5 1 0 3.256009 5.387749 3.965291 6 7 0 5.261695 7.451496 0.951912 7 7 0 4.353273 6.048868 2.459978 8 7 0 4.952826 7.085684 3.083768 9 7 0 2.052636 7.543066 8.479009 10 7 0 -0.385684 9.409309 15.450017 11 6 0 4.561737 6.314281 1.182960 12 6 0 5.485919 7.911100 2.171145 13 6 0 4.938227 7.172811 4.535978 14 6 0 3.537406 6.927717 5.062578 15 6 0 2.418950 8.006990 4.925722 16 6 0 1.062343 7.512961 4.591951 17 6 0 0.117027 8.365557 4.153009 18 6 0 0.347477 9.796689 4.257226 19 6 0 1.635648 10.182249 4.203047 20 6 0 2.660464 9.346055 4.363871 21 6 0 3.072411 7.578973 6.295706 22 6 0 2.291753 6.919479 7.363185 23 6 0 1.000768 5.525861 8.868902 24 6 0 1.320353 6.766162 9.349996 25 6 0 0.952474 7.318228 10.667596 26 6 0 0.308878 6.531168 11.632046 27 6 0 -0.038633 7.064155 12.862974 28 6 0 0.260184 8.402501 13.146017 29 6 0 0.906745 9.198269 12.194216 30 6 0 1.248559 8.654617 10.964998 31 6 0 -0.097597 8.960176 14.422270 32 1 0 4.195870 5.665563 0.400369 33 1 0 6.012006 8.816020 2.438624 34 1 0 0.832089 6.462150 4.716987 35 1 0 -0.482331 10.433333 4.558963 36 1 0 3.700044 8.372173 6.689679 37 1 0 0.433119 4.738985 9.343519 38 1 0 0.080345 5.490919 11.427562 39 1 0 -0.536132 6.451659 13.606306 40 1 0 1.136085 10.233545 12.420390 41 1 0 1.748838 9.261404 10.219835 42 1 0 5.324454 8.148124 4.821093 43 1 0 5.582455 6.391218 4.947663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134862 0.000000 3 F 5.944834 5.280303 0.000000 4 O 2.826527 4.927559 4.195799 0.000000 5 H 3.701285 5.055285 4.279790 0.977938 0.000000 6 N 7.612598 7.013952 3.892638 4.854502 4.166806 7 N 5.593446 5.942322 3.870260 2.772736 1.976622 8 N 5.646331 6.169994 2.860617 2.971601 2.557197 9 N 2.567058 5.629348 5.370534 4.193795 5.144624 10 N 9.353086 11.726889 12.337021 11.738510 12.701725 11 C 6.848467 6.469963 4.318200 4.051461 3.210101 12 C 6.916416 6.805988 2.895569 4.280477 3.815595 13 C 4.689028 6.137269 2.741578 2.421639 2.518331 14 C 3.349416 4.911027 2.961338 1.379282 1.911734 15 C 3.676296 3.695365 2.420394 2.480407 2.912648 16 C 3.535436 2.338431 3.597197 2.803588 3.117916 17 C 4.640566 1.341721 3.985138 4.127933 4.330795 18 C 5.572475 2.407079 3.566864 5.045610 5.289947 19 C 5.773568 3.572262 2.345817 4.840815 5.066491 20 C 5.094730 4.064139 1.349370 3.786449 4.022652 21 C 2.868099 4.864860 3.266508 2.399524 3.204061 22 C 1.743763 5.002210 4.688305 2.898311 3.849893 23 C 1.714104 5.960974 7.070993 4.494009 5.399129 24 C 2.543287 6.134641 6.683593 4.928250 5.885731 25 C 3.989038 7.159407 7.746137 6.384394 7.345333 26 C 4.700851 8.043309 9.080943 7.345670 8.292896 27 C 6.077108 9.128024 10.132427 8.680941 9.635028 28 C 6.764080 9.418936 10.026191 9.153878 10.116790 29 C 6.302155 8.688300 8.843724 8.413750 9.367728 30 C 4.985763 7.541282 7.623133 7.028304 7.981114 31 C 8.197651 10.681048 11.290934 10.584891 11.548044 32 H 7.360812 6.717794 5.275523 4.631335 3.697186 33 H 7.418281 7.314805 2.687954 4.966168 4.656102 34 H 2.936129 2.588815 4.474375 2.435616 2.755861 35 H 6.185865 2.680749 4.498895 6.012700 6.307578 36 H 3.745442 5.610547 3.080437 3.329107 4.065249 37 H 2.444486 6.546493 8.100867 5.261270 6.108595 38 H 4.422127 8.058695 9.409095 7.195823 8.110548 39 H 6.774937 9.894525 11.146113 9.473137 10.414482 40 H 7.129970 9.164914 8.994873 9.036105 9.973191 41 H 4.922917 7.118182 6.701676 6.583918 7.509733 42 H 5.271670 6.514886 2.260447 3.356465 3.553946 43 H 4.716605 6.957919 3.798366 2.586881 2.717417 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184955 1.350394 0.000000 9 N 8.183130 6.614703 6.142387 0.000000 10 N 15.681868 14.229947 13.668323 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812671 15.414444 12 C 1.322135 2.198686 1.341038 7.191108 14.596192 13 C 3.609408 2.432118 1.454895 4.900124 12.347559 14 C 4.488328 2.865579 2.438043 3.775605 11.377514 15 C 4.917412 3.695368 3.265291 3.602118 10.981496 16 C 5.557716 4.185582 4.194406 4.011335 11.117128 17 C 6.127816 5.116560 5.115301 4.810130 11.356256 18 C 6.369817 5.772578 5.471361 5.080338 11.223465 19 C 5.583467 5.244865 4.673882 5.042124 11.453277 20 C 4.690119 4.166755 3.464515 4.533716 11.497202 21 C 5.776274 4.323730 3.754443 2.409988 9.955399 22 C 7.085762 5.389738 5.042058 1.300423 8.874952 23 C 9.194688 7.251699 7.177714 2.308151 7.766241 24 C 9.302240 7.562107 7.250004 1.377838 6.863458 25 C 10.629283 8.974503 8.577373 2.459842 5.388399 26 C 11.808584 10.035765 9.744064 3.742496 4.831462 27 C 13.042886 11.337635 10.979435 4.880769 3.508987 28 C 13.214224 11.682654 11.180508 5.072719 2.596002 29 C 12.182208 10.795956 10.189900 4.225580 3.509295 30 C 10.854245 9.421493 8.848555 2.839406 4.832775 31 C 14.575619 13.091310 12.553172 6.477195 1.158007 32 H 2.151683 2.100878 3.128954 8.566381 16.170905 33 H 2.152953 3.226295 2.128882 7.333708 14.511333 34 H 5.897118 4.202812 4.476234 4.100113 11.196725 35 H 7.409183 6.856554 6.551632 5.490579 10.939517 36 H 6.017339 4.869787 4.028289 2.569644 9.721746 37 H 10.054447 8.029105 8.069648 3.351579 7.731216 38 H 11.850295 9.949210 9.793020 4.098196 5.634812 39 H 13.955220 12.178225 11.885052 5.846544 3.488495 40 H 12.501458 11.272606 10.566412 4.859345 3.489095 41 H 10.075233 8.793113 8.119282 2.464843 5.650918 42 H 3.931894 3.305288 2.070068 4.944819 12.131376 43 H 4.146456 2.795830 2.086341 5.124137 12.450984 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481602 2.537218 0.000000 14 C 4.059186 3.622724 1.516469 0.000000 15 C 4.633041 4.123493 2.682259 1.560290 0.000000 16 C 5.030289 5.058344 3.891184 2.586492 1.481840 17 C 5.725763 5.741021 4.981293 3.820170 2.454487 18 C 6.272022 5.857539 5.295037 4.365231 2.817962 19 C 5.713501 4.910329 4.480467 3.866194 2.422307 20 C 4.787973 3.853614 3.152905 2.665629 1.472108 21 C 5.473363 4.790338 2.596705 1.470020 1.577044 22 C 6.611677 6.176026 3.880864 2.616202 2.672094 23 C 8.507397 8.406301 6.081962 4.784123 4.869898 24 C 8.798365 8.378468 6.035656 4.829428 4.724486 25 C 10.197696 9.648487 7.314650 6.184707 5.966075 26 C 11.283494 10.872654 8.496867 7.330658 7.183678 27 C 12.575708 12.064543 9.701536 8.582123 8.362333 28 C 12.883274 12.165427 9.875677 8.846308 8.508228 29 C 11.955087 11.094485 8.888416 7.933224 7.519103 30 C 10.589739 9.789785 7.559212 6.561979 6.185635 31 C 14.282488 13.504306 11.238014 10.244412 9.870461 32 H 1.080344 3.137246 4.463872 4.874710 5.396160 33 H 3.152566 1.080367 2.872635 4.071176 4.444125 34 H 5.140183 5.498991 4.171112 2.766754 2.224461 35 H 7.335298 6.905312 6.325660 5.357355 3.799879 36 H 5.941497 4.880481 2.758622 2.181826 2.210454 37 H 9.280180 9.329311 7.023671 5.723076 5.842970 38 H 11.212166 10.989030 8.597774 7.384354 7.353476 39 H 13.429321 13.006075 10.618829 9.477111 9.300758 40 H 12.384489 11.373735 9.272990 8.416190 7.922963 41 H 9.912771 8.976107 6.844023 5.936528 5.481809 42 H 4.144964 2.665422 1.087058 2.177441 2.910811 43 H 3.901381 3.166767 1.093344 2.117371 3.552318 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416296 1.453309 0.000000 19 C 2.757720 2.368349 1.345725 0.000000 20 C 2.442590 2.734028 2.358888 1.332416 0.000000 21 C 2.635814 3.734188 4.061888 3.636009 2.650333 22 C 3.089241 4.138334 4.658919 4.589403 3.875578 23 C 4.716426 5.575350 6.319360 6.622328 6.135452 24 C 4.823201 5.569087 6.005571 6.185478 5.771757 25 C 6.079758 6.650919 6.899393 7.103501 6.838586 26 C 7.148046 7.703103 8.065549 8.383361 8.141247 27 C 8.356040 8.808029 9.037406 9.355216 9.204724 28 C 8.637522 8.994224 8.997888 9.221503 9.153017 29 C 7.788383 8.122689 7.979141 8.084448 8.025688 30 C 6.477174 6.911376 6.863707 6.943160 6.785752 31 C 10.003753 10.288701 10.209112 10.436960 10.436819 32 H 5.549885 6.165163 6.837519 6.435491 5.622529 33 H 5.552832 6.155714 6.029587 4.912462 3.901326 34 H 1.082984 2.110058 3.400791 3.840440 3.432864 35 H 3.303888 2.190827 1.088550 2.162302 3.331275 36 H 3.477956 4.390075 4.380158 3.704247 2.727372 37 H 5.537893 6.339821 7.173428 7.582852 7.140241 38 H 7.195732 7.822021 8.368078 8.753351 8.450729 39 H 9.216295 9.667185 9.968716 10.346749 10.198939 40 H 8.288033 8.536830 8.212795 8.232674 8.247356 41 H 5.933077 6.346001 6.148418 6.087898 5.927102 42 H 4.315267 5.254608 5.273140 4.257574 2.956507 43 H 4.670787 5.865185 6.283226 5.523011 4.196415 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100125 4.722896 3.020648 2.507201 1.401372 27 C 7.285097 5.974889 4.404464 3.778446 2.422092 28 C 7.450744 6.306169 5.207421 4.267475 2.792398 29 C 6.488810 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774140 2.485890 1.400732 31 C 8.831632 7.726844 6.621240 5.705458 4.230392 32 H 6.299071 7.326580 9.052306 9.464445 10.893432 33 H 5.004857 6.456660 8.791253 8.601197 9.775389 34 H 2.959509 3.056490 4.259517 4.668575 6.013078 35 H 4.878508 5.282648 6.697644 6.296968 7.005564 36 H 1.085498 2.132420 4.487382 3.914011 4.948107 37 H 4.931587 3.482928 1.080120 2.212842 2.945404 38 H 6.296695 4.842547 2.719401 2.734986 2.162687 39 H 8.230267 6.869669 5.065784 4.654206 3.406305 40 H 6.950387 6.155805 5.898616 4.635087 3.406622 41 H 4.470034 3.733606 4.042141 2.677023 2.147234 42 H 2.751384 4.143559 6.477289 6.201097 7.347416 43 H 3.086795 4.116130 6.092357 6.138944 7.417122 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721647 2.455561 1.437995 2.455528 3.722665 32 H 11.916733 13.236449 13.617341 12.743358 11.368046 33 H 11.057361 12.179751 12.161526 11.017322 9.768087 34 H 6.935168 8.214479 8.668367 7.962467 6.634606 35 H 8.116736 8.972448 8.855117 7.858244 6.870014 36 H 6.270271 7.334724 7.315590 6.227751 4.936385 37 H 2.909418 4.244470 5.283015 5.313757 4.315821 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874875 40 H 3.874707 3.408941 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611598 9.726743 9.747610 8.659209 7.390333 43 H 8.515349 9.731475 9.979220 9.069418 7.753318 31 32 33 34 35 31 C 0.000000 32 H 15.030038 0.000000 33 H 13.451982 4.168719 0.000000 34 H 10.064640 5.530168 6.128882 0.000000 35 H 9.980132 7.868360 7.020538 4.186044 0.000000 36 H 8.634859 6.864911 4.859387 3.970500 5.126460 37 H 6.625242 9.746628 9.768509 4.953107 7.493705 38 H 4.586467 11.771450 11.271287 6.822040 8.480666 39 H 2.674091 14.050145 13.159995 8.994006 9.884889 40 H 2.674129 13.217778 11.199092 8.582439 8.028774 41 H 4.600057 10.739643 8.883705 6.241601 6.196531 42 H 11.056250 5.194190 2.568068 4.799447 6.245770 43 H 11.341548 4.809061 3.515602 4.756492 7.298726 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.622038 2.243456 0.000000 39 H 8.335064 4.695111 2.459673 0.000000 40 H 6.548255 6.336521 4.959113 4.301787 0.000000 41 H 4.130367 4.790753 4.296397 4.958220 2.482533 42 H 2.486065 7.483295 8.843464 10.696001 8.924166 43 H 3.240721 6.969152 8.548266 10.602494 9.506595 41 42 43 41 H 0.000000 42 H 6.570452 0.000000 43 H 7.122526 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276213 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472399363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000002 -0.000021 0.000017 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. B after Tr= -0.000941 0.000634 -0.000425 Rot= 1.000000 -0.000013 0.000004 0.000035 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3229 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2043 654. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000039 -0.000001172 2 9 0.000000577 0.000001779 0.000000100 3 9 0.000000549 0.000001392 0.000000845 4 8 -0.000000160 0.000000176 -0.000000715 5 1 -0.000000102 0.000001410 -0.000001074 6 7 -0.000000013 0.000002558 0.000000858 7 7 -0.000000174 0.000001650 -0.000000729 8 7 0.000000276 0.000001761 0.000000229 9 7 0.000000112 -0.000000666 -0.000000153 10 7 -0.000000219 -0.000003878 0.000000859 11 6 0.000000136 0.000002439 -0.000000932 12 6 0.000000266 0.000002679 -0.000000298 13 6 0.000000648 0.000000925 -0.000000268 14 6 -0.000000125 0.000001854 -0.000000098 15 6 -0.000000689 0.000000796 -0.000000332 16 6 0.000000794 0.000001091 -0.000000009 17 6 -0.000000896 0.000001407 0.000000153 18 6 0.000000037 0.000000660 0.000001082 19 6 0.000000666 0.000001857 0.000001129 20 6 -0.000000172 0.000000750 0.000001114 21 6 0.000000322 0.000000029 0.000000313 22 6 0.000000038 -0.000000113 -0.000000522 23 6 -0.000000207 -0.000001093 -0.000000776 24 6 -0.000000271 -0.000001181 -0.000000439 25 6 -0.000000214 -0.000001951 -0.000000234 26 6 -0.000000242 -0.000002185 -0.000000247 27 6 -0.000000170 -0.000003179 -0.000000619 28 6 -0.000000217 -0.000002569 0.000000646 29 6 0.000000087 -0.000002467 0.000000198 30 6 -0.000000055 -0.000001194 0.000000725 31 6 -0.000000099 -0.000003344 0.000000306 32 1 0.000000042 0.000002849 -0.000000722 33 1 0.000000266 0.000001821 0.000000698 34 1 -0.000000024 0.000001111 -0.000000413 35 1 0.000000037 0.000001193 0.000001129 36 1 0.000000053 -0.000000035 0.000000356 37 1 -0.000000205 -0.000001020 -0.000001294 38 1 -0.000000194 -0.000001965 -0.000001045 39 1 -0.000000268 -0.000002993 -0.000000573 40 1 -0.000000056 -0.000002434 0.000001209 41 1 -0.000000069 -0.000001577 0.000000843 42 1 0.000000156 0.000000783 0.000000325 43 1 -0.000000225 0.000000834 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003878 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 0.000000736 RMS 0.000000161 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 23 24 25 26 27 28 29 30 43 44 45 DE= -1.18D-09 DEPred=-9.55D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.26D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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= 1 1 0 1 0 Eigenvalues --- 0.00009 0.00108 0.00231 0.00677 0.00845 Eigenvalues --- 0.00984 0.01335 0.01482 0.01596 0.01754 Eigenvalues --- 0.01795 0.01880 0.01894 0.02015 0.02077 Eigenvalues --- 0.02099 0.02129 0.02145 0.02153 0.02183 Eigenvalues --- 0.02185 0.02206 0.02212 0.02222 0.02362 Eigenvalues --- 0.02420 0.02440 0.02510 0.02549 0.02589 Eigenvalues --- 0.02883 0.03164 0.04448 0.05143 0.05588 Eigenvalues --- 0.05802 0.05870 0.06683 0.06741 0.07240 Eigenvalues --- 0.07918 0.08212 0.09102 0.09732 0.11882 Eigenvalues --- 0.12984 0.13297 0.14931 0.15811 0.15899 Eigenvalues --- 0.15999 0.16004 0.16006 0.16013 0.16102 Eigenvalues --- 0.16229 0.17058 0.18123 0.19258 0.20506 Eigenvalues --- 0.21771 0.22012 0.22671 0.22845 0.23828 Eigenvalues --- 0.23894 0.24397 0.24509 0.24664 0.25004 Eigenvalues --- 0.25144 0.25756 0.26017 0.27515 0.28525 Eigenvalues --- 0.29471 0.30018 0.30781 0.32116 0.32698 Eigenvalues --- 0.33144 0.33486 0.34376 0.34805 0.34974 Eigenvalues --- 0.35015 0.35282 0.35296 0.35385 0.35428 Eigenvalues --- 0.35451 0.35516 0.35582 0.35699 0.35953 Eigenvalues --- 0.36070 0.36664 0.38606 0.39963 0.42023 Eigenvalues --- 0.42520 0.44012 0.45544 0.45748 0.46030 Eigenvalues --- 0.46641 0.47239 0.47844 0.49304 0.49788 Eigenvalues --- 0.51077 0.51187 0.51804 0.52330 0.53891 Eigenvalues --- 0.55047 0.56624 0.56739 0.58826 0.60618 Eigenvalues --- 0.64319 0.69296 1.29475 Eigenvalue 1 is 8.65D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49611 0.49124 0.47676 0.47189 -0.07101 D75 D80 D78 D92 D79 1 -0.06626 -0.06588 -0.06492 0.06202 -0.06113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 RFO step: Lambda=-2.31877586D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.62965 -0.62965 Iteration 1 RMS(Cart)= 0.00042026 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 0.00000 0.00000 2.53549 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60647 0.00000 0.00001 -0.00001 -0.00001 2.60646 R7 2.56097 0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55187 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 0.00000 2.45745 R14 2.60374 0.00000 -0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 0.00000 -0.00000 -0.00000 -0.00000 2.18831 R16 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 -0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 -0.00000 -0.00003 0.00004 0.00001 2.94853 R22 2.77794 -0.00000 0.00000 -0.00001 -0.00001 2.77793 R23 2.80027 -0.00000 0.00001 -0.00001 -0.00001 2.80027 R24 2.78188 -0.00000 0.00000 -0.00001 -0.00001 2.78187 R25 2.98018 0.00000 0.00002 -0.00000 0.00001 2.98019 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74636 -0.00000 0.00001 -0.00002 -0.00001 2.74634 R29 2.54305 0.00000 -0.00000 0.00001 0.00001 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00001 0.00001 2.51791 R32 2.79262 -0.00000 -0.00001 0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04943 R41 2.64601 0.00000 -0.00000 -0.00000 -0.00000 2.64600 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64374 R44 2.71742 -0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A3 1.79474 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91210 A6 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09741 A7 2.27366 0.00000 -0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92432 -0.00000 -0.00000 -0.00000 -0.00001 1.92431 A16 1.88805 0.00000 -0.00000 0.00000 -0.00000 1.88805 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 -0.00000 0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00001 -0.00000 0.00000 1.87340 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97943 -0.00000 0.00000 -0.00000 0.00000 1.97943 A22 2.00623 -0.00000 0.00000 -0.00001 -0.00000 2.00622 A23 2.00185 -0.00000 -0.00001 0.00001 0.00000 2.00185 A24 2.11754 0.00000 0.00000 -0.00001 -0.00001 2.11753 A25 2.10818 0.00000 -0.00001 0.00001 0.00000 2.10818 A26 2.03241 -0.00000 0.00002 -0.00003 -0.00001 2.03240 A27 2.14727 -0.00000 0.00001 -0.00000 0.00001 2.14728 A28 1.94710 0.00000 -0.00001 0.00001 0.00001 1.94711 A29 2.07662 -0.00000 -0.00000 0.00000 0.00000 2.07662 A30 2.10650 0.00000 -0.00002 0.00001 -0.00001 2.10650 A31 2.10021 0.00000 -0.00000 -0.00000 -0.00001 2.10020 A32 2.08532 -0.00000 0.00000 0.00001 0.00001 2.08533 A33 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 0.00000 0.00000 -0.00001 -0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 0.00000 -0.00000 2.07431 A36 2.08152 -0.00000 0.00000 0.00000 0.00001 2.08153 A37 2.01644 0.00000 -0.00001 0.00003 0.00002 2.01646 A38 2.06568 -0.00000 0.00000 -0.00001 -0.00001 2.06567 A39 2.18132 -0.00000 0.00001 -0.00002 -0.00001 2.18131 A40 2.15506 -0.00000 0.00001 -0.00004 -0.00003 2.15502 A41 2.06099 -0.00000 0.00001 -0.00001 -0.00001 2.06099 A42 2.12970 -0.00000 0.00000 -0.00001 -0.00001 2.12969 A43 2.08374 0.00000 -0.00001 0.00004 0.00002 2.08376 A44 2.18381 -0.00000 -0.00000 0.00000 0.00000 2.18381 A45 2.03229 0.00000 0.00001 -0.00001 0.00000 2.03229 A46 2.12909 -0.00000 0.00001 -0.00000 0.00001 2.12909 A47 1.93537 0.00000 0.00001 -0.00002 -0.00001 1.93536 A48 1.94913 0.00000 -0.00000 0.00000 -0.00000 1.94912 A49 1.99289 -0.00000 0.00000 0.00000 0.00000 1.99290 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09779 A52 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A53 2.10041 0.00000 0.00001 0.00000 0.00001 2.10043 A54 2.25063 0.00000 -0.00001 -0.00000 -0.00001 2.25062 A55 1.99656 0.00000 0.00000 0.00000 0.00001 1.99657 A56 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A57 2.20815 -0.00000 -0.00001 -0.00000 -0.00001 2.20814 A58 2.11653 -0.00000 -0.00000 -0.00000 -0.00001 2.11652 A59 2.08744 0.00000 -0.00000 0.00000 0.00000 2.08744 A60 2.07921 0.00000 0.00000 0.00000 0.00001 2.07922 A61 2.10659 -0.00000 -0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 -0.00000 -0.00001 -0.00000 -0.00001 2.10102 A63 2.07556 0.00000 0.00001 0.00000 0.00001 2.07557 A64 2.08714 -0.00000 -0.00000 0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 -0.00000 0.00000 2.10237 A66 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A68 2.09092 -0.00000 -0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A74 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A77 3.14161 0.00000 -0.00000 -0.00000 -0.00000 3.14160 D1 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D2 3.13785 -0.00000 0.00000 -0.00001 -0.00001 3.13785 D3 -0.00945 0.00000 -0.00001 -0.00000 -0.00001 -0.00947 D4 3.13006 -0.00000 -0.00007 -0.00001 -0.00007 3.12999 D5 -0.89715 -0.00000 -0.00001 -0.00003 -0.00004 -0.89720 D6 1.64614 -0.00000 0.00000 -0.00006 -0.00006 1.64608 D7 2.86576 -0.00000 0.00001 -0.00007 -0.00006 2.86570 D8 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00679 D9 3.13451 -0.00000 -0.00000 0.00000 0.00000 3.13451 D10 0.00560 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 -0.00000 -0.00000 0.00001 0.00001 -3.13096 D12 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D13 3.13382 -0.00000 -0.00002 0.00004 0.00002 3.13384 D14 0.00509 -0.00000 -0.00000 0.00000 -0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D17 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13390 D18 -3.13713 0.00000 0.00002 -0.00004 -0.00002 -3.13715 D19 -0.00030 0.00000 0.00002 -0.00005 -0.00003 -0.00033 D20 -0.82925 0.00000 0.00002 0.00003 0.00006 -0.82919 D21 -2.98227 0.00000 0.00003 0.00003 0.00006 -2.98220 D22 1.22392 -0.00000 0.00003 0.00003 0.00006 1.22398 D23 2.30430 0.00000 -0.00000 0.00008 0.00008 2.30438 D24 0.15128 -0.00000 0.00001 0.00008 0.00009 0.15137 D25 -1.92572 -0.00000 0.00001 0.00008 0.00008 -1.92564 D26 -0.00541 0.00000 0.00001 0.00000 0.00001 -0.00539 D27 -3.13526 0.00000 0.00001 0.00001 0.00002 -3.13524 D28 -0.00219 0.00000 -0.00002 -0.00001 -0.00002 -0.00222 D29 -3.13768 0.00000 0.00001 -0.00000 0.00000 -3.13768 D30 1.20670 0.00000 -0.00001 0.00003 0.00002 1.20673 D31 -1.29410 0.00000 -0.00002 0.00006 0.00004 -1.29406 D32 -2.59808 -0.00000 -0.00003 0.00007 0.00004 -2.59804 D33 -2.96767 -0.00000 -0.00002 0.00003 0.00001 -2.96766 D34 0.81471 0.00000 -0.00003 0.00006 0.00003 0.81474 D35 -0.48927 -0.00000 -0.00004 0.00007 0.00003 -0.48924 D36 -0.86530 0.00000 -0.00001 0.00003 0.00002 -0.86528 D37 2.91709 0.00000 -0.00003 0.00006 0.00004 2.91712 D38 1.61311 -0.00000 -0.00004 0.00007 0.00004 1.61314 D39 -0.04033 -0.00000 0.00000 -0.00000 0.00000 -0.04032 D40 -2.56038 -0.00000 -0.00003 0.00003 -0.00001 -2.56039 D41 2.45142 -0.00000 0.00002 -0.00003 -0.00001 2.45141 D42 -0.06864 -0.00000 -0.00002 -0.00000 -0.00002 -0.06866 D43 0.07407 -0.00000 -0.00000 0.00002 0.00002 0.07409 D44 2.66882 0.00000 -0.00001 0.00002 0.00002 2.66884 D45 -2.39645 0.00000 0.00002 -0.00002 0.00000 -2.39645 D46 0.19830 0.00000 0.00001 -0.00001 0.00000 0.19830 D47 -2.87201 -0.00000 -0.00008 0.00010 0.00001 -2.87200 D48 0.28454 0.00000 -0.00008 0.00009 0.00001 0.28455 D49 -0.28303 0.00000 -0.00004 0.00007 0.00003 -0.28300 D50 2.87353 0.00000 -0.00004 0.00007 0.00002 2.87355 D51 2.29673 0.00000 -0.00009 0.00012 0.00003 2.29676 D52 -0.82990 0.00000 -0.00009 0.00011 0.00002 -0.82988 D53 0.06579 0.00000 0.00013 -0.00017 -0.00004 0.06575 D54 3.06848 0.00000 0.00010 -0.00011 -0.00001 3.06847 D55 -2.48074 0.00000 0.00008 -0.00013 -0.00005 -2.48079 D56 0.52195 0.00000 0.00006 -0.00008 -0.00002 0.52194 D57 1.23361 -0.00000 0.00013 -0.00018 -0.00005 1.23356 D58 -2.04689 -0.00000 0.00010 -0.00012 -0.00002 -2.04690 D59 -0.20535 0.00000 0.00004 -0.00005 -0.00001 -0.20536 D60 -2.55784 -0.00000 0.00003 -0.00004 -0.00001 -2.55785 D61 2.32220 0.00000 -0.00001 0.00000 -0.00001 2.32219 D62 -0.03029 0.00000 -0.00002 0.00002 -0.00000 -0.03030 D63 3.13425 -0.00000 0.00001 -0.00001 -0.00000 3.13425 D64 -0.20959 0.00000 0.00002 -0.00002 -0.00000 -0.20960 D65 -0.02241 -0.00000 0.00000 -0.00000 0.00000 -0.02241 D66 2.91693 -0.00000 0.00002 -0.00002 -0.00000 2.91693 D67 -2.83270 0.00000 0.00001 -0.00002 -0.00002 -2.83272 D68 0.51039 -0.00000 0.00001 -0.00005 -0.00004 0.51035 D69 0.50700 -0.00000 -0.00001 -0.00001 -0.00002 0.50698 D70 -2.43309 -0.00000 -0.00001 -0.00003 -0.00004 -2.43313 D71 -0.27126 0.00000 0.00003 -0.00000 0.00002 -0.27124 D72 2.65367 0.00000 0.00002 0.00003 0.00005 2.65372 D73 2.74440 -0.00000 -0.00008 0.00011 0.00003 2.74443 D74 -0.25262 -0.00000 -0.00005 0.00005 -0.00001 -0.25262 D75 -0.11638 0.00000 -0.00012 0.00005 -0.00007 -0.11646 D76 3.01204 0.00000 -0.00012 0.00003 -0.00008 3.01195 D77 1.20293 -0.00000 -0.00014 0.00007 -0.00007 1.20286 D78 -1.95184 -0.00000 -0.00013 0.00006 -0.00007 -1.95191 D79 -2.73319 0.00000 -0.00012 0.00005 -0.00007 -2.73327 D80 0.39523 0.00000 -0.00012 0.00003 -0.00008 0.39514 D81 0.00873 -0.00000 0.00002 0.00001 0.00002 0.00875 D82 -3.13950 -0.00000 -0.00001 0.00000 -0.00000 -3.13950 D83 -3.13056 -0.00000 0.00008 0.00001 0.00009 -3.13046 D84 0.00440 0.00000 0.00006 0.00001 0.00006 0.00446 D85 -3.04534 0.00000 0.00065 0.00009 0.00074 -3.04460 D86 0.09748 0.00000 0.00065 0.00009 0.00073 0.09821 D87 0.10317 0.00000 0.00068 0.00009 0.00077 0.10394 D88 -3.03720 0.00000 0.00067 0.00009 0.00076 -3.03644 D89 -3.13470 0.00000 0.00003 -0.00000 0.00003 -3.13467 D90 0.01362 0.00000 0.00008 0.00001 0.00009 0.01371 D91 0.00568 0.00000 0.00004 -0.00000 0.00004 0.00572 D92 -3.12919 0.00000 0.00009 0.00001 0.00010 -3.12910 D93 3.13596 -0.00000 -0.00002 -0.00000 -0.00003 3.13593 D94 -0.00441 -0.00000 -0.00002 0.00000 -0.00002 -0.00444 D95 -0.00444 -0.00000 -0.00003 -0.00000 -0.00003 -0.00447 D96 3.13837 -0.00000 -0.00003 0.00000 -0.00003 3.13835 D97 -0.00290 0.00000 -0.00002 0.00000 -0.00002 -0.00292 D98 -3.14126 -0.00000 0.00000 0.00001 0.00001 -3.14125 D99 3.13206 0.00000 -0.00007 -0.00001 -0.00008 3.13199 D100 -0.00629 -0.00000 -0.00004 -0.00000 -0.00005 -0.00634 D101 -0.00117 -0.00000 -0.00001 -0.00000 -0.00001 -0.00117 D102 -3.14092 -0.00000 0.00001 -0.00000 0.00001 -3.14091 D103 3.13721 0.00000 -0.00003 -0.00000 -0.00003 3.13717 D104 -0.00255 -0.00000 -0.00002 -0.00000 -0.00002 -0.00257 D105 0.00238 0.00000 0.00001 -0.00000 0.00001 0.00239 D106 -3.14045 0.00000 0.00001 -0.00000 0.00001 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00001 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00001 0.00000 0.00001 -3.13988 D112 0.00046 0.00000 0.00001 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002413 0.000006 NO RMS Displacement 0.000420 0.000004 NO Predicted change in Energy=-1.491103D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636568 5.304983 7.292520 2 9 0 -1.112270 7.929225 3.839470 3 9 0 3.890063 9.619423 3.879598 4 8 0 3.111759 5.625434 4.902866 5 1 0 3.255824 5.387749 3.965254 6 7 0 5.261822 7.451424 0.951998 7 7 0 4.353135 6.048877 2.459976 8 7 0 4.952821 7.085579 3.083826 9 7 0 2.052599 7.543050 8.479014 10 7 0 -0.385590 9.409219 15.450095 11 6 0 4.561685 6.314306 1.182975 12 6 0 5.486075 7.910948 2.171255 13 6 0 4.938203 7.172648 4.536038 14 6 0 3.537350 6.927651 5.062593 15 6 0 2.418979 8.007020 4.925702 16 6 0 1.062354 7.513094 4.591867 17 6 0 0.117129 8.365768 4.152877 18 6 0 0.347681 9.796877 4.257106 19 6 0 1.635881 10.182366 4.203017 20 6 0 2.660617 9.346075 4.363894 21 6 0 3.072362 7.578930 6.295709 22 6 0 2.291625 6.919485 7.363158 23 6 0 1.000483 5.525956 8.868820 24 6 0 1.320244 6.766187 9.349974 25 6 0 0.952444 7.318225 10.667606 26 6 0 0.309562 6.530932 11.632340 27 6 0 -0.037923 7.063898 12.863286 28 6 0 0.260223 8.402449 13.146062 29 6 0 0.906098 9.198443 12.193984 30 6 0 1.247887 8.654813 10.964748 31 6 0 -0.097526 8.960103 14.422334 32 1 0 4.195747 5.665675 0.400345 33 1 0 6.012284 8.815783 2.438785 34 1 0 0.832009 6.462302 4.716890 35 1 0 -0.482110 10.433581 4.558764 36 1 0 3.700039 8.372083 6.689709 37 1 0 0.432680 4.739161 9.343388 38 1 0 0.081622 5.490509 11.428077 39 1 0 -0.534864 6.451223 13.606844 40 1 0 1.134929 10.233876 12.419957 41 1 0 1.747638 9.261770 10.219370 42 1 0 5.324503 8.147917 4.821199 43 1 0 5.582357 6.390984 4.947707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134813 0.000000 3 F 5.944801 5.280314 0.000000 4 O 2.826539 4.927544 4.195805 0.000000 5 H 3.701289 5.055212 4.279797 0.977939 0.000000 6 N 7.612614 7.013904 3.892659 4.854521 4.166833 7 N 5.593442 5.942168 3.870214 2.772730 1.976624 8 N 5.646340 6.169933 2.860608 2.971606 2.557213 9 N 2.567060 5.629467 5.370496 4.193794 5.144619 10 N 9.353070 11.727108 12.337009 11.738506 12.701720 11 C 6.848472 6.469829 4.318176 4.051471 3.210118 12 C 6.916438 6.805986 2.895614 4.280497 3.815624 13 C 4.689046 6.137250 2.741572 2.421638 2.518344 14 C 3.349417 4.911023 2.961337 1.379279 1.911729 15 C 3.676275 3.695358 2.420385 2.480407 2.912619 16 C 3.535393 2.338431 3.597205 2.803577 3.117859 17 C 4.640523 1.341722 3.985142 4.127920 4.330728 18 C 5.572439 2.407073 3.566858 5.045599 5.289885 19 C 5.773551 3.572275 2.345814 4.840830 5.066468 20 C 5.094698 4.064131 1.349370 3.786448 4.022627 21 C 2.868095 4.864871 3.266471 2.399522 3.204052 22 C 1.743761 5.002245 4.688268 2.898313 3.849889 23 C 1.714105 5.961023 7.070960 4.494015 5.399132 24 C 2.543284 6.134773 6.683557 4.928246 5.885726 25 C 3.989032 7.159596 7.746106 6.384388 7.345326 26 C 4.700844 8.043983 9.080956 7.345615 8.292861 27 C 6.077099 9.128651 10.132444 8.680896 9.634999 28 C 6.764065 9.419147 10.026171 9.153871 10.116782 29 C 6.302139 8.688074 8.843657 8.413782 9.367742 30 C 4.985749 7.540982 7.623052 7.028340 7.981130 31 C 8.197636 10.681266 11.290919 10.584885 11.548039 32 H 7.360813 6.717610 5.275487 4.631344 3.697198 33 H 7.418312 7.314860 2.688048 4.966193 4.656135 34 H 2.936081 2.588812 4.474390 2.435610 2.755812 35 H 6.185849 2.680725 4.498891 6.012702 6.307521 36 H 3.745450 5.610553 3.080371 3.329108 4.065246 37 H 2.444497 6.546487 8.100831 5.261291 6.108612 38 H 4.422116 8.059756 9.409128 7.195715 8.110478 39 H 6.774930 9.895428 11.146155 9.473068 10.414440 40 H 7.129954 9.164392 8.994779 9.036163 9.973221 41 H 4.922901 7.117435 6.701538 6.583994 7.509769 42 H 5.271676 6.514881 2.260433 3.356461 3.553956 43 H 4.716651 6.957903 3.798359 2.586877 2.717435 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184953 1.350393 0.000000 9 N 8.183122 6.614668 6.142363 0.000000 10 N 15.681871 14.229919 13.668305 7.617304 0.000000 11 C 1.355204 1.320862 2.088321 7.812650 15.414432 12 C 1.322135 2.198686 1.341037 7.191101 14.596194 13 C 3.609404 2.432118 1.454894 4.900099 12.347537 14 C 4.488334 2.865548 2.438036 3.775597 11.377515 15 C 4.917395 3.695278 3.265259 3.602157 10.981559 16 C 5.557696 4.185466 4.194364 4.011408 11.117237 17 C 6.127766 5.116408 5.115239 4.810236 11.356437 18 C 6.369747 5.772420 5.471293 5.080451 11.223679 19 C 5.583424 5.244749 4.673840 5.042202 11.453422 20 C 4.690097 4.166657 3.464479 4.533740 11.497271 21 C 5.776265 4.323688 3.754425 2.409985 9.955410 22 C 7.085761 5.389709 5.042046 1.300424 8.874955 23 C 9.194701 7.251689 7.177713 2.308152 7.766216 24 C 9.302236 7.562078 7.249982 1.377836 6.863452 25 C 10.629277 8.974471 8.577346 2.459842 5.388394 26 C 11.808552 10.035692 9.743951 3.742463 4.831462 27 C 13.042862 11.337570 10.979336 4.880748 3.508987 28 C 13.214222 11.682622 11.180484 5.072722 2.596003 29 C 12.182227 10.795958 10.189952 4.225611 3.509295 30 C 10.854262 9.421497 8.848614 2.839446 4.832775 31 C 14.575620 13.091280 12.553152 6.477201 1.158006 32 H 2.151682 2.100880 3.128955 8.566360 16.170892 33 H 2.152953 3.226297 2.128884 7.333711 14.511346 34 H 5.897120 4.202726 4.476212 4.100175 11.196810 35 H 7.409102 6.856393 6.551568 5.490745 10.939823 36 H 6.017317 4.869749 4.028268 2.569624 9.721749 37 H 10.054473 8.029115 8.069664 3.351578 7.731163 38 H 11.850228 9.949092 9.792822 4.098128 5.634821 39 H 13.955182 12.178139 11.884907 5.846511 3.488494 40 H 12.501495 11.272634 10.566524 4.859392 3.489094 41 H 10.075269 8.793150 8.119421 2.464922 5.650919 42 H 3.931889 3.305284 2.070067 4.944778 12.131343 43 H 4.146440 2.795859 2.086343 5.124118 12.450956 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537214 0.000000 14 C 4.059173 3.622739 1.516467 0.000000 15 C 4.632976 4.123504 2.682257 1.560297 0.000000 16 C 5.030203 5.058355 3.891173 2.586489 1.481836 17 C 5.725634 5.741016 4.981275 3.820166 2.454480 18 C 6.271874 5.857525 5.295024 4.365232 2.817957 19 C 5.713393 4.910336 4.480473 3.866216 2.422323 20 C 4.787893 3.853631 3.152906 2.665636 1.472102 21 C 5.473335 4.790341 2.596703 1.470017 1.577051 22 C 6.611661 6.176032 3.880859 2.616198 2.672105 23 C 8.507400 8.406314 6.081959 4.784120 4.869907 24 C 8.798352 8.378463 6.035629 4.829416 4.724518 25 C 10.197681 9.648477 7.314615 6.184695 5.966123 26 C 11.283470 10.872574 8.496683 7.330592 7.183834 27 C 12.575688 12.064476 9.701376 8.582071 8.362481 28 C 12.883259 12.165422 9.875647 8.846302 8.508285 29 C 11.955077 11.094545 8.888523 7.933266 7.519057 30 C 10.589727 9.789847 7.559336 6.562024 6.185562 31 C 14.282476 13.504306 11.237989 10.244410 9.870521 32 H 1.080344 3.137247 4.463873 4.874692 5.396078 33 H 3.152567 1.080368 2.872632 4.071205 4.444175 34 H 5.140130 5.499016 4.171107 2.766754 2.224462 35 H 7.335137 6.905296 6.325662 5.357373 3.799890 36 H 5.941463 4.880471 2.758621 2.181824 2.210454 37 H 9.280199 9.329337 7.023689 5.723082 5.842965 38 H 11.212124 10.988876 8.597452 7.384228 7.353703 39 H 13.429299 13.005968 10.618589 9.477032 9.300964 40 H 12.384484 11.373846 9.273197 8.416267 7.922849 41 H 9.912761 8.976235 6.844297 5.936626 5.481608 42 H 4.144960 2.665420 1.087058 2.177439 2.910815 43 H 3.901391 3.166740 1.093345 2.117373 3.552326 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453303 0.000000 19 C 2.757744 2.368364 1.345730 0.000000 20 C 2.442588 2.734019 2.358877 1.332422 0.000000 21 C 2.635820 3.734199 4.061906 3.636031 2.650329 22 C 3.089261 4.138365 4.658955 4.589432 3.875575 23 C 4.716447 5.575389 6.319400 6.622357 6.135448 24 C 4.823273 5.569197 6.005685 6.185554 5.771778 25 C 6.079857 6.651074 6.899562 7.103612 6.838627 26 C 7.148399 7.703637 8.066097 8.383731 8.141425 27 C 8.356360 8.808526 9.037930 9.355572 9.204896 28 C 8.637628 8.994398 8.998089 9.221637 9.153076 29 C 7.788260 8.122513 7.978971 8.084321 8.025611 30 C 6.477003 6.911132 6.863464 6.942980 6.785642 31 C 10.003862 10.288880 10.209322 10.437101 10.436884 32 H 5.549771 6.164992 6.837328 6.435350 5.622427 33 H 5.552888 6.155767 6.029641 4.912532 3.901401 34 H 1.082984 2.110059 3.400789 3.840463 3.432865 35 H 3.303893 2.190818 1.088551 2.162303 3.331273 36 H 3.477957 4.390079 4.380171 3.704256 2.727357 37 H 5.537883 6.339816 7.173422 7.582849 7.140219 38 H 7.196281 7.822846 8.368896 8.753899 8.450994 39 H 9.216751 9.667889 9.969447 10.347248 10.199186 40 H 8.287757 8.536414 8.212360 8.232358 8.247186 41 H 5.932645 6.345370 6.147748 6.087405 5.926824 42 H 4.315265 5.254603 5.273143 4.257589 2.956518 43 H 4.670780 5.865172 6.283222 5.523026 4.196423 21 22 23 24 25 21 C 0.000000 22 C 1.477791 0.000000 23 C 3.889510 2.424044 0.000000 24 C 3.613725 2.216872 1.368185 0.000000 25 C 4.865748 3.587726 2.539718 1.475187 0.000000 26 C 6.100082 4.722866 3.020661 2.507193 1.401370 27 C 7.285067 5.974869 4.404464 3.778440 2.422089 28 C 7.450748 6.306168 5.207398 4.267468 2.792393 29 C 6.488850 5.518171 4.955076 3.765073 2.422230 30 C 5.127004 4.131853 3.774105 2.485888 1.400731 31 C 8.831641 7.726845 6.621217 5.705452 4.230388 32 H 6.299035 7.326560 9.052309 9.464433 10.893419 33 H 5.004878 6.456679 8.791272 8.601199 9.775385 34 H 2.959512 3.056506 4.259536 4.668638 6.013163 35 H 4.878554 5.282718 6.697720 6.297138 7.005808 36 H 1.085498 2.132418 4.487379 3.913993 4.948087 37 H 4.931588 3.482930 1.080121 2.212837 2.945383 38 H 6.296605 4.842485 2.719441 2.734969 2.162682 39 H 8.230219 6.869638 5.065795 4.654199 3.406303 40 H 6.950454 6.155839 5.898573 4.635084 3.406619 41 H 4.470119 3.733654 4.042096 2.677023 2.147235 42 H 2.751375 4.143544 6.477273 6.201054 7.347365 43 H 3.086811 4.116144 6.092371 6.138921 7.417083 26 27 28 29 30 26 C 0.000000 27 C 1.385650 0.000000 28 C 2.407564 1.400205 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790835 2.407757 1.386857 0.000000 31 C 3.721648 2.455561 1.437996 2.455527 3.722665 32 H 11.916745 13.236460 13.617326 12.743318 11.368001 33 H 11.057262 12.179668 12.161531 11.017416 9.768185 34 H 6.935496 8.214770 8.668451 7.962341 6.634440 35 H 8.117444 8.973134 8.855407 7.858070 6.869756 36 H 6.270150 7.334627 7.315583 6.227842 4.936492 37 H 2.909451 4.244473 5.282968 5.313682 4.315750 38 H 1.084510 2.132995 3.385671 3.874939 3.404066 39 H 2.148971 1.084066 2.156795 3.408777 3.874877 40 H 3.874708 3.408941 2.155565 1.084227 2.150310 41 H 3.394411 3.874166 3.393576 2.147393 1.083392 42 H 8.611383 9.726555 9.747567 8.659322 7.390463 43 H 8.515062 9.731226 9.979185 9.069606 7.753538 31 32 33 34 35 31 C 0.000000 32 H 15.030024 0.000000 33 H 13.451991 4.168719 0.000000 34 H 10.064725 5.530092 6.128939 0.000000 35 H 9.980434 7.868146 7.020594 4.186045 0.000000 36 H 8.634858 6.864871 4.859393 3.970500 5.126507 37 H 6.625192 9.746647 9.768540 4.953096 7.493724 38 H 4.586475 11.771473 11.271095 6.822572 8.481699 39 H 2.674092 14.050174 13.159857 8.994428 9.885834 40 H 2.674127 13.217721 11.199258 8.582178 8.028266 41 H 4.600059 10.739571 8.883896 6.241209 6.195755 42 H 11.056213 5.194186 2.568070 4.799447 6.245790 43 H 11.341517 4.809081 3.515562 4.756488 7.298742 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621824 2.243589 0.000000 39 H 8.334919 4.695142 2.459685 0.000000 40 H 6.548421 6.336428 4.959114 4.301786 0.000000 41 H 4.130608 4.790664 4.296394 4.958222 2.482536 42 H 2.486053 7.483298 8.843103 10.695724 8.924398 43 H 3.240747 6.969198 8.547757 10.602108 9.506943 41 42 43 41 H 0.000000 42 H 6.570760 0.000000 43 H 7.122986 1.780255 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276208 0.0637681 0.0618812 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478354495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000578 0.000423 -0.000282 Rot= 1.000000 -0.000009 0.000003 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000597 -0.000000521 -0.000000772 2 9 0.000001025 0.000001877 0.000000134 3 9 0.000000736 0.000001019 0.000000940 4 8 -0.000000684 -0.000001382 -0.000001796 5 1 -0.000000022 0.000001738 0.000000374 6 7 0.000000622 0.000003207 -0.000000353 7 7 0.000000160 0.000001587 -0.000001194 8 7 0.000001455 0.000001800 -0.000000021 9 7 0.000000236 -0.000000296 -0.000000352 10 7 -0.000000316 -0.000003483 0.000001595 11 6 -0.000000169 0.000002214 -0.000000357 12 6 -0.000000947 0.000002764 -0.000000441 13 6 0.000000849 0.000000795 -0.000000242 14 6 -0.000000025 0.000004566 -0.000000883 15 6 -0.000000820 -0.000001546 0.000001765 16 6 0.000000731 0.000002188 -0.000000367 17 6 -0.000001735 -0.000000295 -0.000000273 18 6 -0.000000094 0.000003346 0.000001002 19 6 0.000000678 -0.000001402 0.000001134 20 6 0.000000458 0.000003464 0.000000820 21 6 -0.000000199 0.000000728 -0.000000231 22 6 0.000000238 0.000000440 -0.000000524 23 6 -0.000000113 -0.000001450 -0.000000901 24 6 -0.000000563 -0.000001593 -0.000000058 25 6 -0.000000250 -0.000001933 -0.000000585 26 6 -0.000000284 -0.000002795 -0.000000082 27 6 -0.000000479 -0.000003423 -0.000000082 28 6 -0.000000173 -0.000002334 0.000000819 29 6 0.000000291 -0.000002002 0.000000217 30 6 -0.000000086 -0.000000761 0.000000880 31 6 0.000000116 -0.000004163 -0.000001044 32 1 0.000000051 0.000002830 -0.000000515 33 1 0.000000428 0.000001338 0.000000818 34 1 0.000000075 0.000001136 -0.000000385 35 1 0.000000147 0.000000948 0.000001523 36 1 0.000000294 -0.000000489 0.000000312 37 1 -0.000000146 -0.000000821 -0.000001214 38 1 -0.000000232 -0.000001682 -0.000000955 39 1 -0.000000254 -0.000003005 -0.000000799 40 1 0.000000052 -0.000002565 0.000001112 41 1 -0.000000018 -0.000001630 0.000001034 42 1 0.000000293 0.000000578 0.000000365 43 1 -0.000000728 0.000001009 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004566 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001901 RMS 0.000000376 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 44 45 46 DE= 3.01D-10 DEPred=-1.49D-10 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.55D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00022 0.00138 0.00276 0.00657 0.00840 Eigenvalues --- 0.00944 0.01374 0.01482 0.01607 0.01787 Eigenvalues --- 0.01798 0.01880 0.01898 0.02008 0.02074 Eigenvalues --- 0.02097 0.02102 0.02145 0.02163 0.02184 Eigenvalues --- 0.02186 0.02206 0.02217 0.02223 0.02341 Eigenvalues --- 0.02443 0.02446 0.02512 0.02549 0.02597 Eigenvalues --- 0.02900 0.03188 0.04445 0.05159 0.05676 Eigenvalues --- 0.05792 0.05869 0.06670 0.06728 0.07244 Eigenvalues --- 0.07944 0.08136 0.09124 0.09809 0.11983 Eigenvalues --- 0.13000 0.13706 0.14848 0.15431 0.15920 Eigenvalues --- 0.15997 0.16003 0.16006 0.16012 0.16095 Eigenvalues --- 0.16284 0.17079 0.18008 0.19200 0.20666 Eigenvalues --- 0.21586 0.22034 0.22402 0.22828 0.23647 Eigenvalues --- 0.23869 0.24368 0.24588 0.24670 0.25000 Eigenvalues --- 0.25542 0.25762 0.25994 0.27358 0.28276 Eigenvalues --- 0.29059 0.29681 0.30489 0.31704 0.32449 Eigenvalues --- 0.32879 0.33408 0.34339 0.34695 0.34969 Eigenvalues --- 0.35005 0.35280 0.35294 0.35360 0.35424 Eigenvalues --- 0.35447 0.35478 0.35580 0.35696 0.35951 Eigenvalues --- 0.36063 0.36152 0.38531 0.40093 0.41955 Eigenvalues --- 0.42129 0.42532 0.45498 0.45785 0.46515 Eigenvalues --- 0.46626 0.47667 0.47900 0.49171 0.49763 Eigenvalues --- 0.50856 0.51189 0.51773 0.52400 0.53968 Eigenvalues --- 0.55070 0.56401 0.56676 0.58795 0.60609 Eigenvalues --- 0.64239 0.68622 1.29429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 RFO step: Lambda=-1.49379235D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.46351 0.40303 0.13346 Iteration 1 RMS(Cart)= 0.00029957 RMS(Int)= 0.00000004 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 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60646 0.00000 0.00000 0.00001 0.00001 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55187 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45745 0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18831 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00001 -0.00001 2.94853 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78187 0.00000 0.00001 0.00000 0.00001 2.78188 R25 2.98019 -0.00000 -0.00001 0.00000 -0.00001 2.98019 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74634 0.00000 0.00000 0.00000 0.00001 2.74635 R29 2.54306 0.00000 -0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00001 -0.00000 -0.00001 2.51791 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 -0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64600 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87029 -0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 0.00000 1.79492 A5 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91209 A6 2.09741 -0.00000 -0.00000 -0.00000 -0.00001 2.09740 A7 2.27366 0.00000 0.00000 0.00000 0.00001 2.27367 A8 1.94953 -0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A16 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 -0.00000 0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87340 -0.00000 -0.00000 -0.00000 -0.00001 1.87339 A20 1.91057 0.00000 -0.00000 0.00000 -0.00000 1.91057 A21 1.97943 -0.00000 -0.00000 -0.00001 -0.00001 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 0.00000 2.00622 A23 2.00185 -0.00000 -0.00000 -0.00001 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2.07921 A61 2.10658 -0.00000 0.00000 -0.00000 0.00000 2.10658 A62 2.10102 0.00000 0.00001 -0.00000 0.00001 2.10102 A63 2.07557 -0.00000 -0.00001 0.00000 -0.00001 2.07556 A64 2.08714 -0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10237 -0.00000 -0.00000 0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 -0.00000 0.00000 -0.00000 2.09993 A68 2.09092 -0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 -0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10607 -0.00000 0.00000 -0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 0.00000 -0.00000 2.09889 A76 3.14164 0.00000 0.00000 -0.00000 0.00000 3.14164 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 -0.00000 -0.00000 0.00874 D2 3.13785 -0.00000 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-0.00000 -0.00000 -0.00001 0.52193 D57 1.23356 -0.00000 0.00000 -0.00000 -0.00000 1.23356 D58 -2.04690 -0.00000 -0.00001 -0.00001 -0.00002 -2.04692 D59 -0.20536 0.00000 -0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 -0.00000 -0.00000 -0.00000 -0.00000 -2.55785 D61 2.32219 0.00000 0.00001 0.00001 0.00001 2.32220 D62 -0.03030 -0.00000 0.00001 0.00000 0.00001 -0.03029 D63 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 -0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00000 -0.00000 -0.00001 -0.02242 D66 2.91693 -0.00000 -0.00000 -0.00000 -0.00001 2.91692 D67 -2.83272 -0.00000 0.00001 0.00000 0.00001 -2.83271 D68 0.51035 0.00000 0.00002 0.00001 0.00003 0.51038 D69 0.50698 -0.00000 0.00001 0.00000 0.00001 0.50699 D70 -2.43313 0.00000 0.00002 0.00000 0.00003 -2.43310 D71 -0.27124 -0.00000 -0.00002 -0.00000 -0.00002 -0.27126 D72 2.65372 -0.00000 -0.00003 -0.00001 -0.00004 2.65368 D73 2.74443 -0.00000 0.00000 -0.00001 -0.00001 2.74442 D74 -0.25262 0.00000 0.00002 0.00000 0.00002 -0.25261 D75 -0.11646 -0.00000 0.00007 -0.00000 0.00006 -0.11639 D76 3.01195 0.00000 0.00007 0.00000 0.00007 3.01202 D77 1.20286 -0.00000 0.00006 -0.00001 0.00006 1.20292 D78 -1.95191 -0.00000 0.00007 -0.00000 0.00006 -1.95185 D79 -2.73327 0.00000 0.00007 -0.00000 0.00006 -2.73321 D80 0.39514 0.00000 0.00007 -0.00000 0.00007 0.39521 D81 0.00875 -0.00000 -0.00002 -0.00000 -0.00002 0.00873 D82 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D83 -3.13046 -0.00000 -0.00007 0.00000 -0.00007 -3.13053 D84 0.00446 -0.00000 -0.00005 0.00000 -0.00004 0.00442 D85 -3.04460 -0.00000 -0.00053 0.00001 -0.00053 -3.04513 D86 0.09821 -0.00000 -0.00053 0.00001 -0.00052 0.09768 D87 0.10394 -0.00000 -0.00056 0.00001 -0.00055 0.10339 D88 -3.03644 -0.00000 -0.00055 0.00001 -0.00055 -3.03699 D89 -3.13467 0.00000 -0.00003 0.00000 -0.00002 -3.13469 D90 0.01371 -0.00000 -0.00006 0.00000 -0.00006 0.01364 D91 0.00572 0.00000 -0.00003 0.00000 -0.00003 0.00569 D92 -3.12910 -0.00000 -0.00007 0.00000 -0.00007 -3.12916 D93 3.13593 0.00000 0.00002 -0.00000 0.00002 3.13595 D94 -0.00444 -0.00000 0.00002 -0.00000 0.00001 -0.00442 D95 -0.00447 -0.00000 0.00002 -0.00000 0.00002 -0.00445 D96 3.13835 -0.00000 0.00002 -0.00000 0.00002 3.13836 D97 -0.00292 -0.00000 0.00002 -0.00000 0.00001 -0.00291 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00001 -3.14126 D99 3.13199 0.00000 0.00005 -0.00000 0.00005 3.13204 D100 -0.00634 0.00000 0.00003 -0.00000 0.00003 -0.00631 D101 -0.00117 -0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14091 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13717 0.00000 0.00002 -0.00000 0.00002 3.13720 D104 -0.00257 0.00000 0.00002 0.00000 0.00002 -0.00255 D105 0.00239 0.00000 -0.00001 0.00000 -0.00001 0.00239 D106 -3.14044 0.00000 -0.00001 0.00000 -0.00001 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00001 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13988 -0.00000 -0.00001 -0.00000 -0.00001 -3.13989 D112 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001728 0.000006 NO RMS Displacement 0.000300 0.000004 NO Predicted change in Energy=-3.050272D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636826 5.304910 7.292605 2 9 0 -1.112304 7.928999 3.839574 3 9 0 3.889944 9.619459 3.879550 4 8 0 3.111875 5.625451 4.902895 5 1 0 3.255949 5.387750 3.965290 6 7 0 5.261668 7.451501 0.951930 7 7 0 4.353218 6.048872 2.459976 8 7 0 4.952818 7.085652 3.083781 9 7 0 2.052637 7.543059 8.479019 10 7 0 -0.385690 9.409288 15.450031 11 6 0 4.561673 6.314306 1.182961 12 6 0 5.485927 7.911071 2.171169 13 6 0 4.938230 7.172752 4.535993 14 6 0 3.537399 6.927699 5.062590 15 6 0 2.418967 8.007001 4.925730 16 6 0 1.062360 7.513001 4.591932 17 6 0 0.117077 8.365615 4.152949 18 6 0 0.347556 9.796740 4.257156 19 6 0 1.635736 10.182281 4.203021 20 6 0 2.660526 9.346061 4.363891 21 6 0 3.072412 7.578958 6.295717 22 6 0 2.291733 6.919477 7.363188 23 6 0 1.000707 5.525881 8.868890 24 6 0 1.320334 6.766165 9.349998 25 6 0 0.952470 7.318225 10.667604 26 6 0 0.309077 6.531098 11.632135 27 6 0 -0.038436 7.064080 12.863064 28 6 0 0.260182 8.402488 13.146028 29 6 0 0.906549 9.198321 12.194149 30 6 0 1.248365 8.654674 10.964930 31 6 0 -0.097601 8.960159 14.422282 32 1 0 4.195771 5.665619 0.400362 33 1 0 6.012053 8.815965 2.438661 34 1 0 0.832074 6.462199 4.716980 35 1 0 -0.482253 10.433404 4.558848 36 1 0 3.700061 8.372143 6.689696 37 1 0 0.433016 4.739027 9.343494 38 1 0 0.080718 5.490798 11.427715 39 1 0 -0.535778 6.451534 13.606460 40 1 0 1.135738 10.233644 12.420265 41 1 0 1.748495 9.261509 10.219707 42 1 0 5.324497 8.148042 4.821126 43 1 0 5.582424 6.391123 4.947661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134879 0.000000 3 F 5.944814 5.280316 0.000000 4 O 2.826522 4.927542 4.195798 0.000000 5 H 3.701276 5.055233 4.279797 0.977938 0.000000 6 N 7.612588 7.013844 3.892637 4.854503 4.166812 7 N 5.593439 5.942230 3.870258 2.772737 1.976626 8 N 5.646330 6.169940 2.860616 2.971604 2.557204 9 N 2.567059 5.629410 5.370498 4.193790 5.144616 10 N 9.353079 11.726975 12.336987 11.738503 12.701715 11 C 6.848456 6.469841 4.318199 4.051461 3.210105 12 C 6.916412 6.805920 2.895568 4.280480 3.815603 13 C 4.689031 6.137252 2.741568 2.421638 2.518333 14 C 3.349416 4.911019 2.961325 1.379284 1.911733 15 C 3.676293 3.695361 2.420390 2.480407 2.912638 16 C 3.535437 2.338431 3.597205 2.803579 3.117885 17 C 4.640581 1.341720 3.985147 4.127921 4.330752 18 C 5.572495 2.407077 3.566865 5.045601 5.289908 19 C 5.773585 3.572268 2.345816 4.840817 5.066472 20 C 5.094725 4.064138 1.349371 3.786447 4.022641 21 C 2.868098 4.864876 3.266476 2.399521 3.204055 22 C 1.743763 5.002245 4.688274 2.898306 3.849884 23 C 1.714104 5.961025 7.070968 4.494004 5.399120 24 C 2.543286 6.134711 6.683561 4.928243 5.885721 25 C 3.989036 7.159493 7.746103 6.384387 7.345323 26 C 4.700848 8.043535 9.080923 7.345648 8.292877 27 C 6.077105 9.128234 10.132406 8.680922 9.635011 28 C 6.764075 9.419023 10.026156 9.153870 10.116779 29 C 6.302150 8.688261 8.843674 8.413754 9.367724 30 C 4.985759 7.541224 7.623081 7.028309 7.981112 31 C 8.197645 10.681134 11.290899 10.584883 11.548034 32 H 7.360796 6.717643 5.275522 4.631333 3.697187 33 H 7.418281 7.314761 2.687957 4.966172 4.656110 34 H 2.936117 2.588813 4.474388 2.435611 2.755839 35 H 6.185901 2.680739 4.498896 6.012698 6.307543 36 H 3.745445 5.610564 3.080385 3.329105 4.065246 37 H 2.444490 6.546531 8.100843 5.261269 6.108590 38 H 4.422123 8.059034 9.409083 7.195785 8.110518 39 H 6.774934 9.894814 11.146100 9.473111 10.414461 40 H 7.129965 9.164788 8.994815 9.036117 9.973193 41 H 4.922913 7.117995 6.701606 6.583936 7.509737 42 H 5.271672 6.514893 2.260437 3.356464 3.553950 43 H 4.716605 6.957895 3.798355 2.586865 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183113 6.614692 6.142382 0.000000 10 N 15.681853 14.229939 13.668324 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812654 15.414428 12 C 1.322135 2.198687 1.341038 7.191098 14.596188 13 C 3.609407 2.432116 1.454894 4.900125 12.347568 14 C 4.488318 2.865571 2.438041 3.775603 11.377515 15 C 4.917379 3.695340 3.265281 3.602125 10.981503 16 C 5.557661 4.185530 4.194379 4.011359 11.117152 17 C 6.127720 5.116478 5.115254 4.810184 11.356324 18 C 6.369707 5.772495 5.471311 5.080404 11.223556 19 C 5.583380 5.244805 4.673846 5.042168 11.453336 20 C 4.690072 4.166720 3.464496 4.533720 11.497213 21 C 5.776257 4.323718 3.754438 2.409987 9.955402 22 C 7.085746 5.389727 5.042054 1.300424 8.874952 23 C 9.194676 7.251692 7.177713 2.308152 7.766232 24 C 9.302223 7.562096 7.249999 1.377838 6.863455 25 C 10.629265 8.974492 8.577368 2.459842 5.388397 26 C 11.808560 10.035742 9.744035 3.742487 4.831461 27 C 13.042864 11.337615 10.979410 4.880764 3.508986 28 C 13.214207 11.682643 11.180505 5.072720 2.596002 29 C 12.182198 10.795957 10.189920 4.225589 3.509295 30 C 10.854234 9.421494 8.848576 2.839418 4.832774 31 C 14.575603 13.091300 12.553171 6.477196 1.158007 32 H 2.151683 2.100877 3.128954 8.566359 16.170881 33 H 2.152953 3.226296 2.128883 7.333703 14.511337 34 H 5.897086 4.202780 4.476222 4.100118 11.196725 35 H 7.409065 6.856469 6.551585 5.490674 10.939653 36 H 6.017321 4.869777 4.028285 2.569643 9.721754 37 H 10.054439 8.029103 8.069651 3.351580 7.731197 38 H 11.850261 9.949173 9.792964 4.098176 5.634813 39 H 13.955194 12.178199 11.885014 5.846535 3.488494 40 H 12.501453 11.272615 10.566450 4.859359 3.489095 41 H 10.075227 8.793124 8.119327 2.464866 5.650918 42 H 3.931895 3.305288 2.070069 4.944821 12.131389 43 H 4.146462 2.795828 2.086341 5.124144 12.451003 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059175 3.622719 1.516470 0.000000 15 C 4.633003 4.123476 2.682265 1.560293 0.000000 16 C 5.030223 5.058310 3.891178 2.586488 1.481837 17 C 5.725656 5.740959 4.981281 3.820165 2.454485 18 C 6.271906 5.857469 5.295030 4.365229 2.817961 19 C 5.713414 4.910273 4.480468 3.866198 2.422314 20 C 4.787924 3.853585 3.152907 2.665626 1.472106 21 C 5.473346 4.790329 2.596711 1.470019 1.577046 22 C 6.611661 6.176018 3.880867 2.616200 2.672096 23 C 8.507385 8.406296 6.081963 4.784122 4.869901 24 C 8.798349 8.378458 6.035655 4.829424 4.724491 25 C 10.197679 9.648477 7.314650 6.184704 5.966083 26 C 11.283474 10.872625 8.496823 7.330640 7.183717 27 C 12.575689 12.064518 9.701501 8.582109 8.362368 28 C 12.883256 12.165420 9.875682 8.846306 8.508235 29 C 11.955071 11.094496 8.888461 7.933236 7.519080 30 C 10.589723 9.789796 7.559261 6.561992 6.185606 31 C 14.282471 13.504301 11.238022 10.244411 9.870467 32 H 1.080343 3.137247 4.463870 4.874697 5.396115 33 H 3.152567 1.080367 2.872637 4.071175 4.444120 34 H 5.140143 5.498975 4.171109 2.766753 2.224459 35 H 7.335173 6.905241 6.325663 5.357363 3.799884 36 H 5.941481 4.880470 2.758629 2.181823 2.210454 37 H 9.280173 9.329310 7.023677 5.723078 5.842969 38 H 11.212141 10.988979 8.597687 7.384318 7.353536 39 H 13.429302 13.006039 10.618771 9.477089 9.300810 40 H 12.384475 11.373762 9.273066 8.416212 7.922920 41 H 9.912756 8.976137 6.844115 5.936556 5.481743 42 H 4.144965 2.665425 1.087058 2.177444 2.910831 43 H 3.901384 3.166774 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635820 3.734206 4.061912 3.636029 2.650331 22 C 3.089254 4.138367 4.658959 4.589431 3.875577 23 C 4.716442 5.575392 6.319409 6.622361 6.135454 24 C 4.823226 5.569146 6.005641 6.185524 5.771762 25 C 6.079787 6.650988 6.899478 7.103556 6.838594 26 C 7.148148 7.703281 8.065743 8.383490 8.141296 27 C 8.356130 8.808194 9.037592 9.355339 9.204769 28 C 8.637548 8.994293 8.997978 9.221561 9.153027 29 C 7.788343 8.122658 7.979125 8.084431 8.025659 30 C 6.477122 6.911328 6.863672 6.943130 6.785715 31 C 10.003777 10.288769 10.209203 10.437018 10.436829 32 H 5.549806 6.165034 6.837382 6.435389 5.622473 33 H 5.552815 6.155676 6.029542 4.912427 3.901314 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477960 4.390092 4.380185 3.704267 2.727364 37 H 5.537901 6.339851 7.173464 7.582876 7.140238 38 H 7.195892 7.822284 8.368349 8.753531 8.450803 39 H 9.216424 9.667409 9.968960 10.346913 10.199006 40 H 8.287947 8.536727 8.212701 8.232602 8.247299 41 H 5.932951 6.345841 6.148261 6.087778 5.927016 42 H 4.315278 5.254620 5.273160 4.257598 2.956528 43 H 4.670775 5.865169 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539724 1.475188 0.000000 26 C 6.100114 4.722888 3.020651 2.507199 1.401372 27 C 7.285089 5.974883 4.404463 3.778444 2.422091 28 C 7.450745 6.306169 5.207413 4.267472 2.792396 29 C 6.488821 5.518157 4.955101 3.765076 2.422232 30 C 5.126974 4.131836 3.774130 2.485890 1.400732 31 C 8.831634 7.726844 6.621231 5.705455 4.230390 32 H 6.299049 7.326559 9.052289 9.464424 10.893410 33 H 5.004853 6.456657 8.791251 8.601191 9.775383 34 H 2.959506 3.056488 4.259517 4.668581 6.013086 35 H 4.878547 5.282708 6.697718 6.297069 7.005689 36 H 1.085497 2.132421 4.487384 3.914010 4.948107 37 H 4.931589 3.482930 1.080121 2.212841 2.945397 38 H 6.296670 4.842530 2.719411 2.734980 2.162686 39 H 8.230254 6.869660 5.065786 4.654204 3.406304 40 H 6.950406 6.155815 5.898603 4.635086 3.406622 41 H 4.470059 3.733620 4.042129 2.677024 2.147235 42 H 2.751393 4.143563 6.477290 6.201096 7.347416 43 H 3.086805 4.116136 6.092358 6.138945 7.417126 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916718 13.236432 13.617317 12.743327 11.368014 33 H 11.057329 12.179725 12.161525 11.017346 9.768112 34 H 6.935246 8.214543 8.668369 7.962409 6.634540 35 H 8.116994 8.972698 8.855252 7.858246 6.869993 36 H 6.270241 7.334703 7.315594 6.227784 4.936422 37 H 2.909425 4.244469 5.283000 5.313735 4.315801 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611550 9.726705 9.747616 8.659262 7.390389 43 H 8.515279 9.731421 9.979233 9.069496 7.753403 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064640 5.530117 6.128877 0.000000 35 H 9.980268 7.868208 7.020493 4.186040 0.000000 36 H 8.634865 6.864891 4.859381 3.970497 5.126506 37 H 6.625225 9.746615 9.768510 4.953099 7.493763 38 H 4.586468 11.771438 11.271228 6.822179 8.481016 39 H 2.674091 14.050133 13.159953 8.994108 9.885213 40 H 2.674128 13.217743 11.199138 8.582342 8.028678 41 H 4.600057 10.739605 8.883756 6.241471 6.196362 42 H 11.056260 5.194190 2.568072 4.799456 6.245800 43 H 11.341564 4.809063 3.515611 4.756478 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621980 2.243491 0.000000 39 H 8.335029 4.695117 2.459677 0.000000 40 H 6.548310 6.336494 4.959114 4.301788 0.000000 41 H 4.130443 4.790728 4.296397 4.958221 2.482534 42 H 2.486074 7.483301 8.843370 10.695937 8.924256 43 H 3.240743 6.969159 8.548126 10.602398 9.506724 41 42 43 41 H 0.000000 42 H 6.570561 0.000000 43 H 7.122682 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482176049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000438 -0.000306 0.000203 Rot= 1.000000 0.000006 -0.000002 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1045 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3215 1109. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000166 -0.000000211 -0.000000997 2 9 0.000000156 0.000001580 0.000000083 3 9 0.000000140 0.000001373 0.000001018 4 8 0.000000011 0.000001196 -0.000000855 5 1 0.000000031 0.000001256 -0.000001161 6 7 0.000000148 0.000002507 0.000000013 7 7 0.000000124 0.000002158 -0.000000754 8 7 0.000000002 0.000001680 0.000000029 9 7 -0.000000025 -0.000000773 -0.000000115 10 7 -0.000000137 -0.000003920 0.000000642 11 6 0.000000033 0.000002405 -0.000000528 12 6 0.000000229 0.000001977 0.000000313 13 6 -0.000000044 0.000001002 -0.000000176 14 6 0.000000028 0.000000416 -0.000000165 15 6 0.000000375 0.000000949 0.000000301 16 6 -0.000000016 0.000001041 -0.000000024 17 6 0.000000061 0.000001394 0.000000271 18 6 0.000000393 0.000001314 0.000001038 19 6 -0.000000058 0.000001337 0.000001188 20 6 0.000000060 0.000001074 0.000000721 21 6 0.000000021 0.000000321 -0.000000123 22 6 -0.000000039 -0.000000102 -0.000000189 23 6 -0.000000146 -0.000000814 -0.000001151 24 6 -0.000000061 -0.000001173 -0.000000410 25 6 -0.000000111 -0.000001718 -0.000000069 26 6 -0.000000210 -0.000002031 -0.000000569 27 6 -0.000000159 -0.000002627 -0.000000366 28 6 -0.000000138 -0.000002877 0.000000246 29 6 -0.000000098 -0.000002426 0.000000715 30 6 -0.000000050 -0.000001827 0.000000470 31 6 -0.000000242 -0.000003221 0.000000833 32 1 0.000000141 0.000002929 -0.000000887 33 1 0.000000178 0.000002014 0.000000684 34 1 0.000000020 0.000001015 -0.000000564 35 1 0.000000191 0.000001198 0.000001191 36 1 -0.000000021 0.000000066 0.000000448 37 1 -0.000000180 -0.000001009 -0.000001309 38 1 -0.000000205 -0.000002065 -0.000001060 39 1 -0.000000218 -0.000002994 -0.000000575 40 1 -0.000000079 -0.000002486 0.000001204 41 1 -0.000000051 -0.000001521 0.000000725 42 1 0.000000039 0.000000848 0.000000375 43 1 0.000000075 0.000000747 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003920 RMS 0.000001119 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 0.000000052 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 23 24 25 26 27 28 29 30 43 44 46 47 DE= -2.75D-10 DEPred=-3.05D-10 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.12D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00017 0.00177 0.00201 0.00602 0.00898 Eigenvalues --- 0.00933 0.01405 0.01482 0.01626 0.01778 Eigenvalues --- 0.01799 0.01886 0.01907 0.02027 0.02080 Eigenvalues --- 0.02099 0.02116 0.02145 0.02161 0.02185 Eigenvalues --- 0.02186 0.02206 0.02217 0.02227 0.02356 Eigenvalues --- 0.02440 0.02449 0.02509 0.02569 0.02597 Eigenvalues --- 0.02884 0.03236 0.04462 0.05187 0.05603 Eigenvalues --- 0.05809 0.05876 0.06699 0.06733 0.07264 Eigenvalues --- 0.07887 0.08301 0.09092 0.09951 0.12240 Eigenvalues --- 0.13042 0.13255 0.14910 0.15784 0.15916 Eigenvalues --- 0.15999 0.16004 0.16009 0.16016 0.16100 Eigenvalues --- 0.16230 0.17075 0.18060 0.19282 0.20597 Eigenvalues --- 0.21956 0.22063 0.22826 0.22850 0.23841 Eigenvalues --- 0.23884 0.24415 0.24550 0.24716 0.25024 Eigenvalues --- 0.25309 0.25703 0.25951 0.27254 0.28560 Eigenvalues --- 0.29452 0.29705 0.30285 0.31895 0.32706 Eigenvalues --- 0.33120 0.33402 0.34269 0.34788 0.34975 Eigenvalues --- 0.35025 0.35286 0.35300 0.35384 0.35428 Eigenvalues --- 0.35457 0.35468 0.35572 0.35701 0.35953 Eigenvalues --- 0.36076 0.36469 0.38761 0.40093 0.42053 Eigenvalues --- 0.42526 0.44017 0.45523 0.45779 0.46189 Eigenvalues --- 0.46582 0.47525 0.47892 0.49129 0.49752 Eigenvalues --- 0.51027 0.51228 0.51755 0.52271 0.53950 Eigenvalues --- 0.54952 0.56350 0.56541 0.58868 0.60447 Eigenvalues --- 0.64318 0.69115 1.29659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 RFO step: Lambda=-2.74558865D-12. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.49672 0.50328 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015764 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 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53420 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 0.00000 2.45745 R14 2.60374 0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00001 -0.00000 2.94852 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 -0.00000 0.00001 0.00000 2.78188 R25 2.98019 -0.00000 0.00000 -0.00001 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 -0.00000 0.00001 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 0.00000 0.00000 -0.00001 -0.00000 2.51790 R32 2.79262 0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 0.00000 1.79475 A4 1.79492 0.00000 -0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 -0.00000 0.00001 0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 0.00000 -0.00000 1.99870 A10 2.15952 0.00000 -0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 -0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A13 2.21688 0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92432 A16 1.88806 0.00000 -0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 0.00000 -0.00000 0.00000 1.97942 A22 2.00622 0.00000 -0.00000 -0.00000 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0.00000 2.08745 A60 2.07921 0.00000 0.00000 0.00000 0.00000 2.07922 A61 2.10658 0.00000 -0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 -0.00000 -0.00000 0.00000 -0.00000 2.10102 A63 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 -0.00000 0.00000 0.00000 0.00000 2.10237 A66 2.09366 -0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 0.00000 -0.00000 0.00000 2.07822 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14164 A77 3.14161 0.00000 -0.00000 0.00000 -0.00000 3.14161 D1 0.00874 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0.00001 0.00001 -2.48077 D56 0.52193 0.00000 0.00000 0.00000 0.00000 0.52193 D57 1.23356 0.00000 0.00000 0.00001 0.00001 1.23356 D58 -2.04692 0.00000 0.00001 -0.00001 0.00000 -2.04692 D59 -0.20536 -0.00000 -0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 -0.00001 0.00001 0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 0.00000 -0.00000 0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 -0.00000 0.00000 -0.02241 D66 2.91692 -0.00000 0.00000 0.00000 0.00000 2.91693 D67 -2.83271 0.00000 -0.00000 0.00001 0.00001 -2.83271 D68 0.51038 -0.00000 -0.00001 0.00002 0.00001 0.51039 D69 0.50699 0.00000 -0.00001 0.00001 0.00000 0.50700 D70 -2.43310 -0.00000 -0.00001 0.00002 0.00001 -2.43310 D71 -0.27126 -0.00000 0.00001 -0.00001 -0.00001 -0.27126 D72 2.65368 0.00000 0.00002 -0.00003 -0.00001 2.65368 D73 2.74442 0.00000 0.00000 -0.00000 -0.00000 2.74442 D74 -0.25261 -0.00000 -0.00001 0.00001 0.00000 -0.25261 D75 -0.11639 -0.00000 -0.00003 -0.00003 -0.00006 -0.11646 D76 3.01202 -0.00000 -0.00004 -0.00003 -0.00006 3.01196 D77 1.20292 -0.00000 -0.00003 -0.00003 -0.00006 1.20286 D78 -1.95185 -0.00000 -0.00003 -0.00003 -0.00006 -1.95191 D79 -2.73321 -0.00000 -0.00003 -0.00002 -0.00005 -2.73326 D80 0.39521 -0.00000 -0.00004 -0.00002 -0.00005 0.39516 D81 0.00873 0.00000 0.00001 0.00000 0.00001 0.00874 D82 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D83 -3.13053 -0.00000 0.00003 0.00000 0.00003 -3.13050 D84 0.00442 -0.00000 0.00002 0.00000 0.00002 0.00444 D85 -3.04513 0.00000 0.00027 0.00001 0.00028 -3.04485 D86 0.09768 0.00000 0.00026 0.00001 0.00027 0.09796 D87 0.10339 0.00000 0.00028 0.00001 0.00029 0.10367 D88 -3.03699 0.00000 0.00027 0.00001 0.00029 -3.03670 D89 -3.13469 -0.00000 0.00001 0.00000 0.00001 -3.13467 D90 0.01364 0.00000 0.00003 0.00000 0.00003 0.01368 D91 0.00569 -0.00000 0.00001 0.00000 0.00002 0.00571 D92 -3.12916 0.00000 0.00003 0.00000 0.00004 -3.12913 D93 3.13595 -0.00000 -0.00001 -0.00000 -0.00001 3.13594 D94 -0.00442 0.00000 -0.00001 -0.00000 -0.00001 -0.00443 D95 -0.00445 0.00000 -0.00001 -0.00000 -0.00001 -0.00446 D96 3.13836 0.00000 -0.00001 -0.00000 -0.00001 3.13835 D97 -0.00291 0.00000 -0.00001 -0.00000 -0.00001 -0.00292 D98 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14125 D99 3.13204 -0.00000 -0.00003 -0.00000 -0.00003 3.13201 D100 -0.00631 0.00000 -0.00002 -0.00000 -0.00002 -0.00632 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14091 D103 3.13720 -0.00000 -0.00001 -0.00000 -0.00001 3.13718 D104 -0.00255 -0.00000 -0.00001 -0.00000 -0.00001 -0.00256 D105 0.00239 -0.00000 0.00000 0.00000 0.00001 0.00239 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000915 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-3.401266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636645 5.304979 7.292541 2 9 0 -1.112291 7.929116 3.839465 3 9 0 3.889996 9.619448 3.879553 4 8 0 3.111804 5.625460 4.902885 5 1 0 3.255906 5.387749 3.965287 6 7 0 5.261757 7.451432 0.951972 7 7 0 4.353242 6.048829 2.460003 8 7 0 4.952836 7.085607 3.083818 9 7 0 2.052606 7.543068 8.479018 10 7 0 -0.385588 9.409212 15.450102 11 6 0 4.561740 6.314248 1.182992 12 6 0 5.485984 7.911011 2.171214 13 6 0 4.938209 7.172715 4.536028 14 6 0 3.537359 6.927697 5.062589 15 6 0 2.418958 8.007026 4.925705 16 6 0 1.062345 7.513062 4.591872 17 6 0 0.117092 8.365699 4.152872 18 6 0 0.347604 9.796819 4.257093 19 6 0 1.635796 10.182325 4.202983 20 6 0 2.660562 9.346082 4.363872 21 6 0 3.072360 7.578969 6.295706 22 6 0 2.291651 6.919504 7.363165 23 6 0 1.000556 5.525942 8.868840 24 6 0 1.320271 6.766189 9.349983 25 6 0 0.952455 7.318227 10.667611 26 6 0 0.309327 6.531008 11.632243 27 6 0 -0.038159 7.063972 12.863189 28 6 0 0.260229 8.402449 13.146068 29 6 0 0.906343 9.198370 12.194091 30 6 0 1.248131 8.654742 10.964855 31 6 0 -0.097523 8.960099 14.422339 32 1 0 4.195854 5.665558 0.400388 33 1 0 6.012115 8.815899 2.438714 34 1 0 0.832032 6.462263 4.716906 35 1 0 -0.482194 10.433502 4.558774 36 1 0 3.700022 8.372137 6.689698 37 1 0 0.432799 4.739122 9.343422 38 1 0 0.081174 5.490649 11.427895 39 1 0 -0.535294 6.451355 13.606665 40 1 0 1.135358 10.233745 12.420143 41 1 0 1.748066 9.261644 10.219555 42 1 0 5.324492 8.147997 4.821168 43 1 0 5.582373 6.391072 4.947716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134829 0.000000 3 F 5.944806 5.280313 0.000000 4 O 2.826528 4.927542 4.195799 0.000000 5 H 3.701280 5.055246 4.279801 0.977937 0.000000 6 N 7.612589 7.013864 3.892653 4.854501 4.166808 7 N 5.593446 5.942259 3.870276 2.772739 1.976627 8 N 5.646336 6.169949 2.860624 2.971605 2.557202 9 N 2.567060 5.629481 5.370515 4.193787 5.144618 10 N 9.353072 11.727134 12.337034 11.738497 12.701717 11 C 6.848459 6.469874 4.318220 4.051461 3.210103 12 C 6.916416 6.805926 2.895576 4.280479 3.815599 13 C 4.689044 6.137254 2.741571 2.421639 2.518331 14 C 3.349420 4.911020 2.961326 1.379284 1.911734 15 C 3.676273 3.695363 2.420391 2.480405 2.912644 16 C 3.535401 2.338431 3.597204 2.803578 3.117895 17 C 4.640535 1.341720 3.985147 4.127921 4.330765 18 C 5.572450 2.407078 3.566867 5.045600 5.289921 19 C 5.773549 3.572265 2.345817 4.840814 5.066479 20 C 5.094705 4.064138 1.349371 3.786446 4.022648 21 C 2.868099 4.864877 3.266478 2.399522 3.204058 22 C 1.743764 5.002259 4.688279 2.898306 3.849888 23 C 1.714104 5.961039 7.070972 4.494005 5.399124 24 C 2.543284 6.134784 6.683575 4.928239 5.885723 25 C 3.989033 7.159605 7.746128 6.384381 7.345324 26 C 4.700844 8.043824 9.080961 7.345622 8.292864 27 C 6.077100 9.128517 10.132451 8.680900 9.635001 28 C 6.764068 9.419167 10.026195 9.153863 10.116780 29 C 6.302144 8.688248 8.843700 8.413764 9.367736 30 C 4.985754 7.541174 7.623097 7.028322 7.981125 31 C 8.197638 10.681288 11.290943 10.584877 11.548035 32 H 7.360798 6.717689 5.275546 4.631334 3.697186 33 H 7.418284 7.314755 2.687954 4.966170 4.656106 34 H 2.936086 2.588813 4.474385 2.435608 2.755844 35 H 6.185847 2.680743 4.498897 6.012695 6.307554 36 H 3.745451 5.610566 3.080388 3.329105 4.065246 37 H 2.444494 6.546519 8.100843 5.261277 6.108599 38 H 4.422117 8.059451 9.409122 7.195738 8.110489 39 H 6.774929 9.895196 11.146153 9.473079 10.414443 40 H 7.129960 9.164676 8.994836 9.036138 9.973214 41 H 4.922908 7.117783 6.701606 6.583965 7.509761 42 H 5.271684 6.514893 2.260439 3.356465 3.553949 43 H 4.716628 6.957897 3.798358 2.586868 2.717403 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183121 6.614697 6.142376 0.000000 10 N 15.681874 14.229945 13.668317 7.617303 0.000000 11 C 1.355206 1.320861 2.088322 7.812665 15.414450 12 C 1.322135 2.198687 1.341038 7.191096 14.596193 13 C 3.609407 2.432115 1.454894 4.900106 12.347540 14 C 4.488320 2.865576 2.438042 3.775600 11.377515 15 C 4.917392 3.695358 3.265287 3.602153 10.981554 16 C 5.557673 4.185552 4.194385 4.011411 11.117241 17 C 6.127742 5.116509 5.115265 4.810247 11.356452 18 C 6.369738 5.772529 5.471326 5.080460 11.223692 19 C 5.583408 5.244834 4.673858 5.042210 11.453444 20 C 4.690093 4.166744 3.464506 4.533750 11.497282 21 C 5.776263 4.323726 3.754440 2.409987 9.955408 22 C 7.085751 5.389734 5.042054 1.300424 8.874954 23 C 9.194681 7.251697 7.177713 2.308153 7.766221 24 C 9.302229 7.562099 7.249992 1.377838 6.863452 25 C 10.629274 8.974495 8.577359 2.459843 5.388394 26 C 11.808554 10.035723 9.743990 3.742475 4.831460 27 C 13.042865 11.337601 10.979372 4.880757 3.508986 28 C 13.214223 11.682648 11.180497 5.072722 2.596002 29 C 12.182227 10.795980 10.189943 4.225602 3.509295 30 C 10.854261 9.421518 8.848603 2.839434 4.832774 31 C 14.575622 13.091306 12.553164 6.477199 1.158007 32 H 2.151684 2.100877 3.128955 8.566377 16.170914 33 H 2.152953 3.226296 2.128882 7.333695 14.511335 34 H 5.897088 4.202792 4.476222 4.100174 11.196812 35 H 7.409098 6.856503 6.551599 5.490731 10.939814 36 H 6.017326 4.869782 4.028285 2.569630 9.721749 37 H 10.054446 8.029113 8.069658 3.351580 7.731174 38 H 11.850235 9.949131 9.792886 4.098152 5.634816 39 H 13.955186 12.178173 11.884956 5.846523 3.488494 40 H 12.501495 11.272652 10.566498 4.859378 3.489095 41 H 10.075266 8.793166 8.119387 2.464897 5.650918 42 H 3.931897 3.305289 2.070069 4.944799 12.131361 43 H 4.146460 2.795820 2.086340 5.124104 12.450937 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481600 2.537220 0.000000 14 C 4.059180 3.622720 1.516470 0.000000 15 C 4.633023 4.123481 2.682266 1.560291 0.000000 16 C 5.030246 5.058314 3.891179 2.586488 1.481838 17 C 5.725690 5.740968 4.981284 3.820165 2.454487 18 C 6.271948 5.857484 5.295033 4.365228 2.817962 19 C 5.713450 4.910286 4.480469 3.866195 2.422312 20 C 4.787952 3.853594 3.152909 2.665626 1.472107 21 C 5.473355 4.790331 2.596710 1.470019 1.577045 22 C 6.611669 6.176019 3.880862 2.616200 2.672101 23 C 8.507392 8.406297 6.081960 4.784124 4.869904 24 C 8.798358 8.378455 6.035636 4.829421 4.724514 25 C 10.197691 9.648474 7.314624 6.184700 5.966118 26 C 11.283476 10.872593 8.496741 7.330615 7.183789 27 C 12.575696 12.064492 9.701426 8.582089 8.362441 28 C 12.883274 12.165421 9.875654 8.846304 8.508281 29 C 11.955098 11.094524 8.888484 7.933254 7.519091 30 C 10.589747 9.789825 7.559292 6.562011 6.185605 31 C 14.282491 13.504304 11.237993 10.244411 9.870516 32 H 1.080343 3.137247 4.463870 4.874703 5.396140 33 H 3.152568 1.080367 2.872639 4.071172 4.444117 34 H 5.140153 5.498972 4.171108 2.766752 2.224460 35 H 7.335218 6.905256 6.325663 5.357360 3.799883 36 H 5.941488 4.880472 2.758626 2.181823 2.210454 37 H 9.280182 9.329316 7.023684 5.723084 5.842966 38 H 11.212128 10.988916 8.597556 7.384270 7.353629 39 H 13.429304 13.005997 10.618666 9.477059 9.300903 40 H 12.384510 11.373812 9.273125 8.416244 7.922911 41 H 9.912788 8.976193 6.844203 5.936596 5.481698 42 H 4.144967 2.665427 1.087058 2.177444 2.910830 43 H 3.901377 3.166776 1.093344 2.117368 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757725 2.368354 1.345726 0.000000 20 C 2.442590 2.734029 2.358886 1.332417 0.000000 21 C 2.635822 3.734206 4.061908 3.636024 2.650329 22 C 3.089266 4.138377 4.658964 4.589433 3.875581 23 C 4.716452 5.575400 6.319411 6.622361 6.135457 24 C 4.823273 5.569204 6.005692 6.185560 5.771787 25 C 6.079856 6.651080 6.899566 7.103621 6.838637 26 C 7.148307 7.703508 8.065968 8.383647 8.141386 27 C 8.356283 8.808417 9.037818 9.355502 9.204863 28 C 8.637631 8.994410 8.998099 9.221654 9.153087 29 C 7.788345 8.122651 7.979114 8.084433 8.025673 30 C 6.477103 6.911288 6.863626 6.943105 6.785712 31 C 10.003864 10.288894 10.209333 10.437120 10.436895 32 H 5.549837 6.165079 6.837435 6.435435 5.622507 33 H 5.552810 6.155673 6.029543 4.912427 3.901311 34 H 1.082984 2.110058 3.400789 3.840444 3.432865 35 H 3.303887 2.190824 1.088550 2.162303 3.331274 36 H 3.477963 4.390093 4.380182 3.704263 2.727363 37 H 5.537896 6.339838 7.173445 7.582861 7.140233 38 H 7.196114 7.822606 8.368662 8.753743 8.450918 39 H 9.216624 9.667705 9.969260 10.347125 10.199126 40 H 8.287899 8.536640 8.212603 8.232545 8.247284 41 H 5.932838 6.345663 6.148062 6.087643 5.926956 42 H 4.315277 5.254620 5.273159 4.257596 2.956526 43 H 4.670775 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889514 2.424047 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865752 3.587728 2.539720 1.475188 0.000000 26 C 6.100099 4.722877 3.020654 2.507196 1.401371 27 C 7.285079 5.974876 4.404462 3.778442 2.422090 28 C 7.450749 6.306169 5.207403 4.267469 2.792393 29 C 6.488839 5.518166 4.955088 3.765075 2.422231 30 C 5.126993 4.131847 3.774118 2.485890 1.400732 31 C 8.831639 7.726845 6.621221 5.705452 4.230388 32 H 6.299060 7.326570 9.052299 9.464440 10.893431 33 H 5.004852 6.456654 8.791250 8.601183 9.775374 34 H 2.959512 3.056508 4.259537 4.668635 6.013158 35 H 4.878540 5.282708 6.697714 6.297123 7.005787 36 H 1.085497 2.132418 4.487383 3.914000 4.948095 37 H 4.931591 3.482932 1.080121 2.212838 2.945387 38 H 6.296637 4.842506 2.719424 2.734974 2.162684 39 H 8.230237 6.869649 5.065788 4.654201 3.406303 40 H 6.950435 6.155829 5.898587 4.635086 3.406621 41 H 4.470094 3.733640 4.042113 2.677025 2.147236 42 H 2.751391 4.143557 6.477287 6.201076 7.347389 43 H 3.086801 4.116125 6.092349 6.138907 7.417072 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415990 2.790836 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916739 13.236458 13.617345 12.743354 11.368037 33 H 11.057283 12.179686 12.161520 11.017376 9.768142 34 H 6.935404 8.214694 8.668451 7.962417 6.634528 35 H 8.117261 8.972971 8.855393 7.858221 6.869926 36 H 6.270193 7.334663 7.315586 6.227811 4.936456 37 H 2.909434 4.244465 5.282979 5.313704 4.315773 38 H 1.084509 2.132991 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408779 3.874878 40 H 3.874710 3.408943 2.155566 1.084227 2.150309 41 H 3.394412 3.874166 3.393575 2.147392 1.083391 42 H 8.611462 9.726625 9.747588 8.659290 7.390426 43 H 8.515134 9.731284 9.979170 9.069516 7.753439 31 32 33 34 35 31 C 0.000000 32 H 15.030044 0.000000 33 H 13.451979 4.168720 0.000000 34 H 10.064725 5.530133 6.128868 0.000000 35 H 9.980421 7.868266 7.020494 4.186041 0.000000 36 H 8.634859 6.864900 4.859380 3.970503 5.126499 37 H 6.625202 9.746626 9.768514 4.953105 7.493733 38 H 4.586471 11.771453 11.271146 6.822404 8.481392 39 H 2.674091 14.050160 13.159893 8.994305 9.885578 40 H 2.674128 13.217772 11.199195 8.582304 8.028543 41 H 4.600057 10.739625 8.883822 6.241378 6.196108 42 H 11.056231 5.194192 2.568075 4.799455 6.245797 43 H 11.341499 4.809055 3.515616 4.756478 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.621898 2.243538 0.000000 39 H 8.334971 4.695124 2.459681 0.000000 40 H 6.548365 6.336457 4.959115 4.301789 0.000000 41 H 4.130526 4.790694 4.296396 4.958223 2.482535 42 H 2.486071 7.483306 8.843230 10.695824 8.924327 43 H 3.240736 6.969167 8.547905 10.602212 9.506800 41 42 43 41 H 0.000000 42 H 6.570663 0.000000 43 H 7.122807 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276199 0.0637679 0.0618812 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2457487835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000270 0.000184 -0.000124 Rot= 1.000000 -0.000004 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2684 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2485 1724. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000002 -0.000000135 -0.000001103 2 9 -0.000000275 0.000001409 0.000000018 3 9 -0.000000148 0.000001297 0.000001053 4 8 0.000000155 0.000001160 -0.000000651 5 1 -0.000000027 0.000001335 -0.000001219 6 7 0.000000077 0.000002510 -0.000000058 7 7 -0.000000007 0.000002042 -0.000000470 8 7 0.000000032 0.000001396 -0.000000411 9 7 -0.000000294 -0.000000816 0.000000138 10 7 -0.000000159 -0.000003886 0.000000693 11 6 0.000000282 0.000002826 -0.000000551 12 6 0.000000138 0.000001946 0.000000504 13 6 -0.000000259 0.000001007 0.000000031 14 6 0.000000197 0.000000372 -0.000000376 15 6 -0.000000101 0.000001397 0.000000036 16 6 0.000000014 0.000000884 -0.000000059 17 6 0.000000739 0.000001730 0.000000474 18 6 0.000000092 0.000000899 0.000000835 19 6 0.000000224 0.000001692 0.000001306 20 6 0.000000398 0.000000796 0.000000708 21 6 0.000000099 0.000000117 0.000000212 22 6 -0.000000154 -0.000000463 -0.000000368 23 6 -0.000000056 -0.000000665 -0.000001017 24 6 0.000000015 -0.000000904 -0.000000394 25 6 -0.000000067 -0.000001511 -0.000000165 26 6 -0.000000083 -0.000001958 -0.000000601 27 6 -0.000000110 -0.000002452 -0.000000313 28 6 -0.000000114 -0.000002848 0.000000237 29 6 -0.000000263 -0.000002529 0.000000972 30 6 -0.000000152 -0.000002229 0.000000315 31 6 -0.000000163 -0.000003307 0.000000666 32 1 0.000000116 0.000002953 -0.000000871 33 1 0.000000151 0.000001962 0.000000614 34 1 -0.000000014 0.000001120 -0.000000587 35 1 0.000000176 0.000001286 0.000001219 36 1 0.000000041 0.000000109 0.000000387 37 1 -0.000000198 -0.000001084 -0.000001347 38 1 -0.000000235 -0.000002073 -0.000001070 39 1 -0.000000261 -0.000002978 -0.000000600 40 1 -0.000000027 -0.000002525 0.000001203 41 1 0.000000022 -0.000001500 0.000000725 42 1 0.000000035 0.000000902 0.000000314 43 1 0.000000168 0.000000718 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003886 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000089 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 23 24 25 26 27 28 29 30 43 44 46 48 DE= 3.91D-11 DEPred=-3.40D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00014 0.00188 0.00268 0.00697 0.00861 Eigenvalues --- 0.00988 0.01434 0.01486 0.01628 0.01788 Eigenvalues --- 0.01799 0.01888 0.01915 0.02018 0.02081 Eigenvalues --- 0.02099 0.02128 0.02145 0.02161 0.02184 Eigenvalues --- 0.02186 0.02206 0.02217 0.02231 0.02360 Eigenvalues --- 0.02449 0.02457 0.02513 0.02577 0.02609 Eigenvalues --- 0.02897 0.03271 0.04433 0.05179 0.05709 Eigenvalues --- 0.05786 0.05889 0.06672 0.06734 0.07276 Eigenvalues --- 0.08000 0.08328 0.09125 0.10170 0.12163 Eigenvalues --- 0.13011 0.13573 0.14852 0.15826 0.15954 Eigenvalues --- 0.16000 0.16004 0.16010 0.16028 0.16085 Eigenvalues --- 0.16233 0.17115 0.18064 0.19353 0.20636 Eigenvalues --- 0.21989 0.22056 0.22822 0.22993 0.23808 Eigenvalues --- 0.23893 0.24434 0.24603 0.24682 0.25054 Eigenvalues --- 0.25471 0.25830 0.25975 0.27361 0.28579 Eigenvalues --- 0.29501 0.29819 0.30426 0.32052 0.32711 Eigenvalues --- 0.33282 0.33714 0.34298 0.34712 0.34981 Eigenvalues --- 0.35036 0.35281 0.35300 0.35409 0.35429 Eigenvalues --- 0.35450 0.35471 0.35573 0.35706 0.35951 Eigenvalues --- 0.36084 0.36680 0.38451 0.40095 0.42065 Eigenvalues --- 0.42528 0.44217 0.45463 0.45806 0.46567 Eigenvalues --- 0.46608 0.47780 0.47925 0.49214 0.50035 Eigenvalues --- 0.50641 0.51050 0.51820 0.52333 0.54227 Eigenvalues --- 0.54941 0.56149 0.56616 0.58859 0.60777 Eigenvalues --- 0.64288 0.68722 1.29844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 RFO step: Lambda=-6.97278359D-12. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.45977 0.54023 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45745 0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 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-3.12913 -0.00000 -0.00002 -0.00000 -0.00002 -3.12915 D93 3.13594 0.00000 0.00001 -0.00000 0.00001 3.13594 D94 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 0.00001 0.00000 0.00001 -0.00446 D96 3.13835 -0.00000 0.00001 0.00000 0.00001 3.13836 D97 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13201 0.00000 0.00002 0.00000 0.00002 3.13203 D100 -0.00632 0.00000 0.00001 0.00000 0.00001 -0.00631 D101 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14091 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13718 0.00000 0.00001 -0.00000 0.00001 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000489 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.063449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636749 5.304938 7.292578 2 9 0 -1.112300 7.929056 3.839537 3 9 0 3.889966 9.619452 3.879547 4 8 0 3.111843 5.625453 4.902887 5 1 0 3.255925 5.387751 3.965284 6 7 0 5.261715 7.451468 0.951948 7 7 0 4.353220 6.048858 2.459984 8 7 0 4.952825 7.085631 3.083796 9 7 0 2.052624 7.543062 8.479017 10 7 0 -0.385651 9.409256 15.450059 11 6 0 4.561699 6.314284 1.182972 12 6 0 5.485961 7.911039 2.171189 13 6 0 4.938220 7.172734 4.536007 14 6 0 3.537382 6.927695 5.062589 15 6 0 2.418965 8.007011 4.925719 16 6 0 1.062353 7.513029 4.591909 17 6 0 0.117083 8.365655 4.152923 18 6 0 0.347579 9.796777 4.257137 19 6 0 1.635765 10.182302 4.203010 20 6 0 2.660543 9.346069 4.363884 21 6 0 3.072392 7.578960 6.295712 22 6 0 2.291698 6.919487 7.363177 23 6 0 1.000642 5.525907 8.868869 24 6 0 1.320307 6.766175 9.349991 25 6 0 0.952463 7.318226 10.667606 26 6 0 0.309194 6.531056 11.632184 27 6 0 -0.038308 7.064031 12.863120 28 6 0 0.260199 8.402472 13.146043 29 6 0 0.906448 9.198346 12.194118 30 6 0 1.248253 8.654707 10.964892 31 6 0 -0.097571 8.960134 14.422305 32 1 0 4.195801 5.665599 0.400369 33 1 0 6.012095 8.815927 2.438686 34 1 0 0.832055 6.462228 4.716951 35 1 0 -0.482224 10.433451 4.558826 36 1 0 3.700047 8.372137 6.689697 37 1 0 0.432922 4.739068 9.343463 38 1 0 0.080934 5.490728 11.427799 39 1 0 -0.535553 6.451452 13.606554 40 1 0 1.135554 10.233694 12.420203 41 1 0 1.748292 9.261573 10.219633 42 1 0 5.324493 8.148021 4.821143 43 1 0 5.582403 6.391099 4.947683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134857 0.000000 3 F 5.944812 5.280314 0.000000 4 O 2.826526 4.927543 4.195798 0.000000 5 H 3.701280 5.055238 4.279796 0.977938 0.000000 6 N 7.612592 7.013867 3.892645 4.854503 4.166811 7 N 5.593442 5.942241 3.870259 2.772736 1.976625 8 N 5.646333 6.169947 2.860618 2.971604 2.557203 9 N 2.567059 5.629432 5.370507 4.193790 5.144618 10 N 9.353076 11.727030 12.337010 11.738503 12.701718 11 C 6.848460 6.469861 4.318203 4.051462 3.210105 12 C 6.916417 6.805935 2.895576 4.280481 3.815602 13 C 4.689036 6.137254 2.741570 2.421638 2.518334 14 C 3.349418 4.911020 2.961327 1.379283 1.911733 15 C 3.676286 3.695362 2.420390 2.480406 2.912638 16 C 3.535421 2.338431 3.597204 2.803579 3.117887 17 C 4.640561 1.341720 3.985146 4.127921 4.330756 18 C 5.572475 2.407077 3.566865 5.045601 5.289912 19 C 5.773570 3.572267 2.345816 4.840816 5.066473 20 C 5.094717 4.064138 1.349370 3.786446 4.022641 21 C 2.868098 4.864875 3.266479 2.399522 3.204056 22 C 1.743763 5.002247 4.688278 2.898308 3.849887 23 C 1.714104 5.961026 7.070971 4.494006 5.399123 24 C 2.543285 6.134735 6.683569 4.928243 5.885723 25 C 3.989034 7.159531 7.746116 6.384386 7.345325 26 C 4.700846 8.043656 9.080941 7.345638 8.292872 27 C 6.077102 9.128350 10.132428 8.680914 9.635008 28 C 6.764072 9.419073 10.026175 9.153869 10.116781 29 C 6.302148 8.688237 8.843687 8.413761 9.367731 30 C 4.985757 7.541184 7.623089 7.028317 7.981119 31 C 8.197642 10.681187 11.290920 10.584883 11.548036 32 H 7.360800 6.717668 5.275526 4.631334 3.697187 33 H 7.418286 7.314775 2.687967 4.966173 4.656110 34 H 2.936104 2.588813 4.474386 2.435610 2.755839 35 H 6.185878 2.680740 4.498895 6.012697 6.307546 36 H 3.745447 5.610563 3.080390 3.329105 4.065247 37 H 2.444492 6.546521 8.100844 5.261275 6.108596 38 H 4.422119 8.059217 9.409102 7.195765 8.110506 39 H 6.774931 9.894977 11.146125 9.473098 10.414454 40 H 7.129963 9.164716 8.994825 9.036129 9.973204 41 H 4.922911 7.117879 6.701607 6.583951 7.509749 42 H 5.271676 6.514891 2.260438 3.356464 3.553950 43 H 4.716616 6.957898 3.798357 2.586868 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614692 6.142380 0.000000 10 N 15.681865 14.229941 13.668322 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414438 12 C 1.322135 2.198687 1.341038 7.191099 14.596194 13 C 3.609407 2.432116 1.454894 4.900117 12.347557 14 C 4.488322 2.865571 2.438041 3.775602 11.377516 15 C 4.917389 3.695342 3.265283 3.602136 10.981525 16 C 5.557675 4.185535 4.194383 4.011377 11.117185 17 C 6.127741 5.116488 5.115261 4.810204 11.356369 18 C 6.369731 5.772505 5.471319 5.080421 11.223605 19 C 5.583402 5.244813 4.673853 5.042181 11.453376 20 C 4.690087 4.166724 3.464500 4.533732 11.497242 21 C 5.776262 4.323719 3.754439 2.409987 9.955406 22 C 7.085751 5.389728 5.042054 1.300424 8.874954 23 C 9.194682 7.251694 7.177713 2.308152 7.766226 24 C 9.302228 7.562096 7.249996 1.377838 6.863454 25 C 10.629272 8.974492 8.577364 2.459843 5.388396 26 C 11.808559 10.035732 9.744014 3.742481 4.831461 27 C 13.042867 11.337607 10.979393 4.880761 3.508986 28 C 13.214217 11.682644 11.180502 5.072721 2.596002 29 C 12.182213 10.795966 10.189932 4.225595 3.509295 30 C 10.854249 9.421503 8.848589 2.839426 4.832774 31 C 14.575614 13.091302 12.553169 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170895 33 H 2.152953 3.226296 2.128883 7.333703 14.511341 34 H 5.897095 4.202782 4.476223 4.100139 11.196758 35 H 7.409090 6.856479 6.551592 5.490692 10.939710 36 H 6.017325 4.869777 4.028284 2.569637 9.721753 37 H 10.054446 8.029108 8.069654 3.351579 7.731186 38 H 11.850251 9.949153 9.792928 4.098164 5.634815 39 H 13.955193 12.178186 11.884987 5.846529 3.488494 40 H 12.501474 11.272630 10.566473 4.859368 3.489095 41 H 10.075247 8.793141 8.119355 2.464881 5.650918 42 H 3.931895 3.305288 2.070069 4.944810 12.131377 43 H 4.146459 2.795830 2.086341 5.124128 12.450978 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633011 4.123483 2.682264 1.560292 0.000000 16 C 5.030235 5.058320 3.891178 2.586488 1.481837 17 C 5.725674 5.740975 4.981282 3.820165 2.454485 18 C 6.271926 5.857487 5.295031 4.365229 2.817961 19 C 5.713431 4.910289 4.480469 3.866198 2.422314 20 C 4.787934 3.853596 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611665 6.176021 3.880864 2.616200 2.672098 23 C 8.507390 8.406299 6.081962 4.784123 4.869902 24 C 8.798354 8.378460 6.035647 4.829423 4.724500 25 C 10.197685 9.648478 7.314639 6.184702 5.966097 26 C 11.283476 10.872612 8.496786 7.330628 7.183749 27 C 12.575693 12.064508 9.701467 8.582100 8.362400 28 C 12.883265 12.165423 9.875670 8.846306 8.508254 29 C 11.955083 11.094512 8.888474 7.933245 7.519083 30 C 10.589734 9.789812 7.559277 6.562002 6.185603 31 C 14.282481 13.504305 11.238011 10.244412 9.870488 32 H 1.080344 3.137247 4.463871 4.874700 5.396124 33 H 3.152567 1.080367 2.872637 4.071178 4.444127 34 H 5.140150 5.498982 4.171109 2.766753 2.224460 35 H 7.335195 6.905258 6.325663 5.357362 3.799884 36 H 5.941483 4.880473 2.758627 2.181823 2.210454 37 H 9.280179 9.329315 7.023680 5.723080 5.842968 38 H 11.212136 10.988952 8.597626 7.384295 7.353578 39 H 13.429304 13.006022 10.618723 9.477075 9.300851 40 H 12.384491 11.373788 9.273096 8.416228 7.922913 41 H 9.912770 8.976166 6.844158 5.936576 5.481719 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635820 3.734204 4.061909 3.636026 2.650331 22 C 3.089257 4.138367 4.658958 4.589430 3.875579 23 C 4.716444 5.575392 6.319406 6.622359 6.135455 24 C 4.823243 5.569165 6.005657 6.185535 5.771772 25 C 6.079812 6.651020 6.899509 7.103579 6.838611 26 C 7.148216 7.703377 8.065837 8.383556 8.141335 27 C 8.356194 8.808286 9.037686 9.355407 9.204809 28 C 8.637579 8.994334 8.998021 9.221595 9.153052 29 C 7.788336 8.122640 7.979105 8.084422 8.025661 30 C 6.477106 6.911296 6.863637 6.943109 6.785710 31 C 10.003810 10.288813 10.209249 10.437055 10.436856 32 H 5.549821 6.165055 6.837405 6.435408 5.622484 33 H 5.552824 6.155690 6.029558 4.912442 3.901325 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704263 2.727365 37 H 5.537897 6.339842 7.173453 7.582868 7.140236 38 H 7.195990 7.822425 8.368486 8.753624 8.450855 39 H 9.216511 9.667536 9.969089 10.347004 10.199059 40 H 8.287917 8.536672 8.212640 8.232564 8.247288 41 H 5.932891 6.345745 6.148154 6.087705 5.926984 42 H 4.315276 5.254617 5.273156 4.257594 2.956524 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100106 4.722883 3.020652 2.507197 1.401372 27 C 7.285084 5.974880 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207408 4.267471 2.792395 29 C 6.488830 5.518161 4.955095 3.765076 2.422232 30 C 5.126983 4.131842 3.774124 2.485890 1.400732 31 C 8.831637 7.726844 6.621226 5.705454 4.230389 32 H 6.299054 7.326565 9.052296 9.464432 10.893420 33 H 5.004857 6.456660 8.791254 8.601191 9.775383 34 H 2.959508 3.056495 4.259524 4.668601 6.013114 35 H 4.878543 5.282705 6.697712 6.297086 7.005723 36 H 1.085497 2.132420 4.487383 3.914006 4.948101 37 H 4.931589 3.482931 1.080121 2.212839 2.945392 38 H 6.296654 4.842518 2.719416 2.734977 2.162685 39 H 8.230246 6.869655 5.065786 4.654202 3.406304 40 H 6.950420 6.155822 5.898596 4.635086 3.406621 41 H 4.470076 3.733630 4.042121 2.677024 2.147235 42 H 2.751390 4.143559 6.477288 6.201086 7.347404 43 H 3.086803 4.116133 6.092355 6.138930 7.417104 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916729 13.236445 13.617329 12.743338 11.368024 33 H 11.057311 12.179710 12.161528 11.017365 9.768131 34 H 6.935314 8.214608 8.668401 7.962406 6.634528 35 H 8.117107 8.972812 8.855302 7.858218 6.869947 36 H 6.270219 7.334684 7.315592 6.227798 4.936439 37 H 2.909429 4.244466 5.282989 5.313720 4.315788 38 H 1.084509 2.132990 3.385669 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150310 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611509 9.726668 9.747604 8.659276 7.390407 43 H 8.515215 9.731361 9.979208 9.069510 7.753424 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064673 5.530126 6.128883 0.000000 35 H 9.980323 7.868233 7.020510 4.186041 0.000000 36 H 8.634863 6.864894 4.859384 3.970499 5.126501 37 H 6.625213 9.746623 9.768516 4.953101 7.493747 38 H 4.586470 11.771446 11.271193 6.822279 8.481182 39 H 2.674091 14.050147 13.159929 8.994194 9.885371 40 H 2.674128 13.217754 11.199170 8.582317 8.028596 41 H 4.600057 10.739613 8.883792 6.241421 6.196227 42 H 11.056248 5.194190 2.568073 4.799454 6.245796 43 H 11.341539 4.809062 3.515606 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621942 2.243512 0.000000 39 H 8.335002 4.695120 2.459679 0.000000 40 H 6.548337 6.336476 4.959114 4.301788 0.000000 41 H 4.130483 4.790712 4.296396 4.958222 2.482534 42 H 2.486071 7.483302 8.843304 10.695884 8.924290 43 H 3.240739 6.969164 8.548026 10.602315 9.506764 41 42 43 41 H 0.000000 42 H 6.570609 0.000000 43 H 7.122744 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472399376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000149 -0.000102 0.000069 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2450 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2684 2485. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000107 -0.000000157 -0.000001081 2 9 0.000000094 0.000001551 0.000000069 3 9 0.000000187 0.000001322 0.000000969 4 8 -0.000000030 0.000000878 -0.000000903 5 1 0.000000001 0.000001322 -0.000000943 6 7 0.000000188 0.000002664 0.000000056 7 7 0.000000056 0.000001926 -0.000000642 8 7 0.000000122 0.000001693 -0.000000207 9 7 -0.000000020 -0.000000761 0.000000008 10 7 -0.000000176 -0.000003831 0.000000810 11 6 0.000000100 0.000002550 -0.000000526 12 6 0.000000141 0.000002061 0.000000246 13 6 0.000000039 0.000000978 -0.000000093 14 6 0.000000029 0.000000777 -0.000000347 15 6 0.000000098 0.000000890 0.000000278 16 6 -0.000000008 0.000001124 -0.000000099 17 6 0.000000182 0.000001346 0.000000301 18 6 0.000000154 0.000001338 0.000000937 19 6 0.000000159 0.000001175 0.000001199 20 6 0.000000133 0.000001242 0.000000837 21 6 -0.000000005 0.000000260 0.000000026 22 6 -0.000000075 -0.000000206 -0.000000293 23 6 -0.000000135 -0.000000862 -0.000001029 24 6 -0.000000103 -0.000001048 -0.000000389 25 6 -0.000000107 -0.000001671 -0.000000196 26 6 -0.000000178 -0.000002108 -0.000000516 27 6 -0.000000173 -0.000002584 -0.000000264 28 6 -0.000000157 -0.000002782 0.000000368 29 6 -0.000000143 -0.000002431 0.000000776 30 6 -0.000000090 -0.000001860 0.000000466 31 6 -0.000000121 -0.000003454 0.000000393 32 1 0.000000109 0.000002923 -0.000000832 33 1 0.000000165 0.000001889 0.000000673 34 1 0.000000023 0.000001077 -0.000000563 35 1 0.000000191 0.000001184 0.000001258 36 1 0.000000064 0.000000051 0.000000415 37 1 -0.000000194 -0.000001051 -0.000001346 38 1 -0.000000200 -0.000002017 -0.000001020 39 1 -0.000000213 -0.000002996 -0.000000617 40 1 -0.000000060 -0.000002510 0.000001171 41 1 -0.000000040 -0.000001505 0.000000751 42 1 0.000000097 0.000000850 0.000000350 43 1 0.000000004 0.000000766 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000001117 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 0.000000023 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 23 24 25 26 27 28 29 30 43 44 46 49 DE= -5.78D-11 DEPred=-4.06D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00014 0.00180 0.00244 0.00560 0.00856 Eigenvalues --- 0.00909 0.01385 0.01484 0.01613 0.01776 Eigenvalues --- 0.01798 0.01884 0.01909 0.02029 0.02080 Eigenvalues --- 0.02096 0.02100 0.02145 0.02162 0.02184 Eigenvalues --- 0.02187 0.02205 0.02218 0.02234 0.02356 Eigenvalues --- 0.02426 0.02457 0.02511 0.02582 0.02606 Eigenvalues --- 0.02882 0.03262 0.04399 0.05147 0.05622 Eigenvalues --- 0.05785 0.05873 0.06688 0.06734 0.07287 Eigenvalues --- 0.07753 0.08358 0.09103 0.09843 0.12074 Eigenvalues --- 0.12852 0.13077 0.14849 0.15860 0.15914 Eigenvalues --- 0.16001 0.16004 0.16011 0.16027 0.16088 Eigenvalues --- 0.16207 0.17083 0.18061 0.19152 0.20516 Eigenvalues --- 0.21904 0.22044 0.22814 0.22863 0.23863 Eigenvalues --- 0.23904 0.24401 0.24517 0.24659 0.25029 Eigenvalues --- 0.25438 0.25602 0.25989 0.27370 0.28593 Eigenvalues --- 0.29441 0.29729 0.30393 0.32197 0.32669 Eigenvalues --- 0.33247 0.33738 0.34311 0.34809 0.34977 Eigenvalues --- 0.35027 0.35282 0.35302 0.35401 0.35428 Eigenvalues --- 0.35456 0.35504 0.35575 0.35709 0.35949 Eigenvalues --- 0.36079 0.36906 0.38774 0.40006 0.42048 Eigenvalues --- 0.42526 0.44390 0.45248 0.45782 0.46301 Eigenvalues --- 0.46477 0.47558 0.47892 0.49057 0.49972 Eigenvalues --- 0.50893 0.51361 0.51663 0.52307 0.54142 Eigenvalues --- 0.54998 0.56149 0.56750 0.58908 0.61020 Eigenvalues --- 0.64300 0.69312 1.29659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 RFO step: Lambda=-1.13469658D-12. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.50591 0.49409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00004531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 0.00000 0.00000 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0.00570 D92 -3.12915 0.00000 0.00001 0.00000 0.00001 -3.12914 D93 3.13594 -0.00000 -0.00000 -0.00000 -0.00000 3.13594 D94 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 -0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14125 D99 3.13203 -0.00000 -0.00001 -0.00000 -0.00001 3.13202 D100 -0.00631 -0.00000 -0.00000 -0.00000 -0.00001 -0.00632 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14091 D103 3.13719 -0.00000 -0.00000 -0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.317425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636715 5.304948 7.292567 2 9 0 -1.112293 7.929093 3.839522 3 9 0 3.889987 9.619445 3.879554 4 8 0 3.111826 5.625451 4.902884 5 1 0 3.255906 5.387751 3.965280 6 7 0 5.261727 7.451459 0.951956 7 7 0 4.353210 6.048854 2.459984 8 7 0 4.952826 7.085618 3.083801 9 7 0 2.052620 7.543061 8.479017 10 7 0 -0.385644 9.409247 15.450065 11 6 0 4.561697 6.314283 1.182973 12 6 0 5.485975 7.911022 2.171199 13 6 0 4.938218 7.172716 4.536012 14 6 0 3.537376 6.927689 5.062589 15 6 0 2.418968 8.007014 4.925717 16 6 0 1.062354 7.513044 4.591900 17 6 0 0.117093 8.365681 4.152913 18 6 0 0.347601 9.796800 4.257132 19 6 0 1.635790 10.182314 4.203012 20 6 0 2.660561 9.346072 4.363886 21 6 0 3.072387 7.578956 6.295712 22 6 0 2.291685 6.919487 7.363174 23 6 0 1.000613 5.525917 8.868860 24 6 0 1.320296 6.766178 9.349988 25 6 0 0.952460 7.318226 10.667607 26 6 0 0.309268 6.531031 11.632215 27 6 0 -0.038232 7.064003 12.863153 28 6 0 0.260202 8.402467 13.146047 29 6 0 0.906376 9.198365 12.194092 30 6 0 1.248179 8.654728 10.964864 31 6 0 -0.097566 8.960127 14.422310 32 1 0 4.195793 5.665606 0.400366 33 1 0 6.012120 8.815902 2.438701 34 1 0 0.832045 6.462245 4.716937 35 1 0 -0.482198 10.433480 4.558820 36 1 0 3.700047 8.372128 6.689699 37 1 0 0.432877 4.739086 9.343449 38 1 0 0.081073 5.490683 11.427854 39 1 0 -0.535417 6.451405 13.606611 40 1 0 1.135427 10.233730 12.420155 41 1 0 1.748161 9.261613 10.219582 42 1 0 5.324499 8.147999 4.821152 43 1 0 5.582393 6.391075 4.947689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134852 0.000000 3 F 5.944811 5.280313 0.000000 4 O 2.826527 4.927543 4.195799 0.000000 5 H 3.701280 5.055235 4.279795 0.977938 0.000000 6 N 7.612593 7.013866 3.892643 4.854505 4.166813 7 N 5.593443 5.942234 3.870255 2.772736 1.976626 8 N 5.646334 6.169946 2.860617 2.971604 2.557205 9 N 2.567059 5.629442 5.370507 4.193790 5.144617 10 N 9.353074 11.727046 12.337015 11.738502 12.701717 11 C 6.848460 6.469855 4.318199 4.051463 3.210106 12 C 6.916418 6.805937 2.895576 4.280482 3.815604 13 C 4.689038 6.137254 2.741570 2.421638 2.518335 14 C 3.349418 4.911021 2.961327 1.379283 1.911733 15 C 3.676283 3.695362 2.420390 2.480406 2.912635 16 C 3.535418 2.338431 3.597203 2.803579 3.117884 17 C 4.640556 1.341721 3.985145 4.127922 4.330753 18 C 5.572470 2.407077 3.566865 5.045601 5.289909 19 C 5.773565 3.572267 2.345816 4.840816 5.066472 20 C 5.094714 4.064138 1.349370 3.786446 4.022639 21 C 2.868098 4.864875 3.266479 2.399522 3.204056 22 C 1.743763 5.002249 4.688278 2.898308 3.849886 23 C 1.714105 5.961029 7.070971 4.494006 5.399124 24 C 2.543285 6.134745 6.683569 4.928242 5.885723 25 C 3.989034 7.159547 7.746117 6.384385 7.345324 26 C 4.700845 8.043724 9.080947 7.345631 8.292868 27 C 6.077101 9.128412 10.132435 8.680908 9.635004 28 C 6.764070 9.419089 10.026179 9.153868 10.116780 29 C 6.302146 8.688206 8.843686 8.413764 9.367733 30 C 4.985756 7.541146 7.623086 7.028321 7.981121 31 C 8.197640 10.681204 11.290924 10.584882 11.548035 32 H 7.360800 6.717659 5.275521 4.631335 3.697188 33 H 7.418287 7.314779 2.687971 4.966174 4.656113 34 H 2.936103 2.588813 4.474386 2.435611 2.755835 35 H 6.185872 2.680740 4.498895 6.012697 6.307543 36 H 3.745448 5.610562 3.080388 3.329105 4.065246 37 H 2.444493 6.546519 8.100843 5.261277 6.108598 38 H 4.422118 8.059327 9.409109 7.195753 8.110498 39 H 6.774930 9.895069 11.146134 9.473090 10.414449 40 H 7.129961 9.164653 8.994821 9.036136 9.973207 41 H 4.922910 7.117793 6.701598 6.583960 7.509754 42 H 5.271677 6.514892 2.260439 3.356464 3.553951 43 H 4.716619 6.957898 3.798358 2.586868 2.717412 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183118 6.614690 6.142378 0.000000 10 N 15.681866 14.229940 13.668321 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414438 12 C 1.322135 2.198687 1.341038 7.191098 14.596194 13 C 3.609407 2.432117 1.454894 4.900114 12.347556 14 C 4.488321 2.865569 2.438041 3.775601 11.377516 15 C 4.917387 3.695338 3.265281 3.602139 10.981531 16 C 5.557673 4.185529 4.194381 4.011385 11.117195 17 C 6.127740 5.116481 5.115259 4.810212 11.356382 18 C 6.369730 5.772499 5.471318 5.080428 11.223618 19 C 5.583401 5.244808 4.673852 5.042185 11.453385 20 C 4.690084 4.166719 3.464499 4.533734 11.497249 21 C 5.776261 4.323717 3.754438 2.409987 9.955407 22 C 7.085751 5.389727 5.042054 1.300424 8.874954 23 C 9.194682 7.251694 7.177713 2.308152 7.766223 24 C 9.302228 7.562095 7.249994 1.377837 6.863453 25 C 10.629271 8.974490 8.577362 2.459843 5.388395 26 C 11.808555 10.035726 9.744003 3.742478 4.831460 27 C 13.042864 11.337602 10.979383 4.880758 3.508986 28 C 13.214217 11.682643 11.180501 5.072722 2.596002 29 C 12.182216 10.795968 10.189939 4.225599 3.509295 30 C 10.854251 9.421506 8.848597 2.839430 4.832774 31 C 14.575614 13.091301 12.553168 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170896 33 H 2.152953 3.226297 2.128883 7.333702 14.511342 34 H 5.897093 4.202776 4.476222 4.100148 11.196769 35 H 7.409089 6.856473 6.551592 5.490699 10.939726 36 H 6.017323 4.869775 4.028283 2.569635 9.721754 37 H 10.054448 8.029110 8.069656 3.351579 7.731179 38 H 11.850243 9.949141 9.792907 4.098157 5.634816 39 H 13.955188 12.178178 11.884972 5.846526 3.488493 40 H 12.501479 11.272636 10.566487 4.859373 3.489095 41 H 10.075252 8.793148 8.119372 2.464890 5.650918 42 H 3.931894 3.305288 2.070069 4.944807 12.131376 43 H 4.146459 2.795832 2.086341 5.124124 12.450973 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622722 1.516469 0.000000 15 C 4.633007 4.123483 2.682264 1.560292 0.000000 16 C 5.030230 5.058321 3.891178 2.586488 1.481837 17 C 5.725668 5.740976 4.981282 3.820165 2.454485 18 C 6.271921 5.857488 5.295031 4.365229 2.817961 19 C 5.713426 4.910291 4.480469 3.866198 2.422313 20 C 4.787929 3.853597 3.152907 2.665626 1.472106 21 C 5.473348 4.790332 2.596709 1.470019 1.577046 22 C 6.611665 6.176021 3.880864 2.616200 2.672099 23 C 8.507391 8.406299 6.081961 4.784123 4.869903 24 C 8.798353 8.378458 6.035644 4.829422 4.724503 25 C 10.197684 9.648477 7.314635 6.184702 5.966102 26 C 11.283474 10.872603 8.496766 7.330621 7.183765 27 C 12.575692 12.064501 9.701450 8.582095 8.362415 28 C 12.883264 12.165422 9.875668 8.846306 8.508259 29 C 11.955084 11.094519 8.888486 7.933250 7.519077 30 C 10.589734 9.789819 7.559291 6.562007 6.185595 31 C 14.282481 13.504305 11.238008 10.244412 9.870494 32 H 1.080344 3.137247 4.463871 4.874699 5.396119 33 H 3.152567 1.080367 2.872637 4.071179 4.444130 34 H 5.140145 5.498982 4.171109 2.766753 2.224460 35 H 7.335189 6.905260 6.325663 5.357362 3.799884 36 H 5.941481 4.880471 2.758627 2.181823 2.210453 37 H 9.280182 9.329317 7.023682 5.723082 5.842968 38 H 11.212132 10.988934 8.597591 7.384282 7.353602 39 H 13.429302 13.006010 10.618697 9.477067 9.300873 40 H 12.384492 11.373800 9.273119 8.416237 7.922900 41 H 9.912771 8.976180 6.844188 5.936587 5.481697 42 H 4.144964 2.665424 1.087058 2.177443 2.910828 43 H 3.901384 3.166770 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635821 3.734204 4.061908 3.636025 2.650330 22 C 3.089259 4.138369 4.658958 4.589429 3.875579 23 C 4.716447 5.575394 6.319407 6.622358 6.135455 24 C 4.823250 5.569173 6.005663 6.185538 5.771774 25 C 6.079822 6.651032 6.899519 7.103585 6.838615 26 C 7.148253 7.703430 8.065889 8.383591 8.141354 27 C 8.356228 8.808335 9.037734 9.355440 9.204828 28 C 8.637589 8.994347 8.998034 9.221603 9.153058 29 C 7.788321 8.122616 7.979078 8.084402 8.025653 30 C 6.477086 6.911265 6.863602 6.943083 6.785698 31 C 10.003820 10.288826 10.209262 10.437064 10.436863 32 H 5.549813 6.165047 6.837397 6.435401 5.622478 33 H 5.552828 6.155694 6.029563 4.912448 3.901329 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303889 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390089 4.380179 3.704261 2.727363 37 H 5.537897 6.339840 7.173449 7.582864 7.140234 38 H 7.196049 7.822511 8.368568 8.753679 8.450883 39 H 9.216559 9.667607 9.969160 10.347053 10.199085 40 H 8.287885 8.536621 8.212583 8.232523 8.247269 41 H 5.932843 6.345671 6.148073 6.087646 5.926954 42 H 4.315276 5.254617 5.273157 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100102 4.722879 3.020653 2.507196 1.401371 27 C 7.285081 5.974878 4.404462 3.778442 2.422090 28 C 7.450748 6.306169 5.207406 4.267470 2.792394 29 C 6.488835 5.518164 4.955091 3.765075 2.422231 30 C 5.126988 4.131844 3.774120 2.485890 1.400732 31 C 8.831638 7.726845 6.621223 5.705453 4.230389 32 H 6.299052 7.326564 9.052297 9.464432 10.893420 33 H 5.004858 6.456660 8.791255 8.601190 9.775381 34 H 2.959510 3.056499 4.259530 4.668611 6.013125 35 H 4.878542 5.282705 6.697713 6.297093 7.005735 36 H 1.085497 2.132420 4.487383 3.914004 4.948099 37 H 4.931590 3.482931 1.080121 2.212839 2.945390 38 H 6.296644 4.842511 2.719420 2.734975 2.162684 39 H 8.230241 6.869651 5.065787 4.654201 3.406303 40 H 6.950428 6.155826 5.898591 4.635086 3.406621 41 H 4.470086 3.733636 4.042116 2.677024 2.147235 42 H 2.751390 4.143558 6.477287 6.201083 7.347399 43 H 3.086804 4.116132 6.092355 6.138926 7.417098 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916731 13.236447 13.617329 12.743336 11.368021 33 H 11.057299 12.179701 12.161527 11.017375 9.768141 34 H 6.935352 8.214641 8.668411 7.962394 6.634511 35 H 8.117171 8.972872 8.855317 7.858182 6.869903 36 H 6.270206 7.334674 7.315591 6.227809 4.936451 37 H 2.909432 4.244466 5.282984 5.313711 4.315780 38 H 1.084509 2.132991 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611487 9.726649 9.747601 8.659291 7.390423 43 H 8.515182 9.731332 9.979203 9.069529 7.753447 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064683 5.530119 6.128885 0.000000 35 H 9.980338 7.868225 7.020515 4.186041 0.000000 36 H 8.634864 6.864892 4.859383 3.970500 5.126499 37 H 6.625207 9.746626 9.768518 4.953103 7.493742 38 H 4.586471 11.771449 11.271170 6.822339 8.481282 39 H 2.674091 14.050151 13.159913 8.994241 9.885458 40 H 2.674128 13.217751 11.199187 8.582290 8.028524 41 H 4.600057 10.739608 8.883812 6.241380 6.196128 42 H 11.056246 5.194190 2.568071 4.799455 6.245796 43 H 11.341534 4.809065 3.515604 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621919 2.243526 0.000000 39 H 8.334986 4.695122 2.459680 0.000000 40 H 6.548356 6.336466 4.959114 4.301788 0.000000 41 H 4.130510 4.790702 4.296396 4.958222 2.482534 42 H 2.486071 7.483303 8.843266 10.695856 8.924318 43 H 3.240740 6.969167 8.547969 10.602272 9.506801 41 42 43 41 H 0.000000 42 H 6.570645 0.000000 43 H 7.122793 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472565414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000063 0.000045 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000235 -0.000001035 2 9 0.000000203 0.000001599 0.000000081 3 9 0.000000267 0.000001340 0.000000963 4 8 -0.000000031 0.000000841 -0.000001011 5 1 0.000000006 0.000001321 -0.000000840 6 7 0.000000254 0.000002761 -0.000000014 7 7 0.000000079 0.000001904 -0.000000718 8 7 0.000000158 0.000001791 -0.000000073 9 7 -0.000000017 -0.000000713 -0.000000099 10 7 -0.000000177 -0.000003799 0.000000833 11 6 0.000000075 0.000002508 -0.000000424 12 6 0.000000082 0.000001982 0.000000050 13 6 0.000000120 0.000000999 -0.000000145 14 6 -0.000000102 0.000000754 -0.000000249 15 6 0.000000208 0.000000925 0.000000303 16 6 0.000000059 0.000001226 -0.000000080 17 6 -0.000000066 0.000001153 0.000000268 18 6 0.000000204 0.000001448 0.000000995 19 6 0.000000228 0.000001222 0.000001123 20 6 -0.000000027 0.000001167 0.000000909 21 6 -0.000000004 0.000000313 -0.000000136 22 6 -0.000000029 -0.000000082 -0.000000212 23 6 -0.000000129 -0.000000954 -0.000001087 24 6 -0.000000129 -0.000001086 -0.000000322 25 6 -0.000000119 -0.000001706 -0.000000213 26 6 -0.000000190 -0.000002172 -0.000000561 27 6 -0.000000247 -0.000002740 -0.000000255 28 6 -0.000000137 -0.000002775 0.000000340 29 6 -0.000000027 -0.000002317 0.000000643 30 6 -0.000000060 -0.000001810 0.000000482 31 6 -0.000000171 -0.000003455 0.000000520 32 1 0.000000106 0.000002928 -0.000000805 33 1 0.000000174 0.000001871 0.000000715 34 1 0.000000024 0.000001056 -0.000000547 35 1 0.000000168 0.000001150 0.000001246 36 1 0.000000056 -0.000000013 0.000000443 37 1 -0.000000180 -0.000001021 -0.000001341 38 1 -0.000000217 -0.000001964 -0.000001004 39 1 -0.000000238 -0.000002986 -0.000000614 40 1 -0.000000044 -0.000002509 0.000001197 41 1 -0.000000026 -0.000001521 0.000000776 42 1 0.000000089 0.000000817 0.000000361 43 1 -0.000000040 0.000000782 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003799 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 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 23 24 25 26 27 28 29 30 43 44 46 50 DE= 1.82D-12 DEPred=-2.32D-11 R=-7.85D-02 Trust test=-7.85D-02 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 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 1 1 0 1 0 Eigenvalues --- 0.00015 0.00190 0.00248 0.00646 0.00841 Eigenvalues --- 0.00977 0.01418 0.01485 0.01603 0.01788 Eigenvalues --- 0.01799 0.01887 0.01919 0.02009 0.02082 Eigenvalues --- 0.02099 0.02131 0.02145 0.02160 0.02182 Eigenvalues --- 0.02187 0.02205 0.02218 0.02233 0.02353 Eigenvalues --- 0.02445 0.02458 0.02516 0.02585 0.02615 Eigenvalues --- 0.02892 0.03284 0.04409 0.05206 0.05663 Eigenvalues --- 0.05763 0.05890 0.06659 0.06726 0.07288 Eigenvalues --- 0.07979 0.08350 0.09131 0.09933 0.11936 Eigenvalues --- 0.12994 0.13763 0.14790 0.15792 0.15937 Eigenvalues --- 0.16002 0.16003 0.16010 0.16021 0.16078 Eigenvalues --- 0.16223 0.17091 0.18026 0.19139 0.20653 Eigenvalues --- 0.21905 0.21979 0.22771 0.23032 0.23741 Eigenvalues --- 0.23905 0.24425 0.24591 0.24665 0.25061 Eigenvalues --- 0.25389 0.25755 0.26013 0.27598 0.28522 Eigenvalues --- 0.29619 0.29729 0.30430 0.32130 0.32783 Eigenvalues --- 0.33231 0.33987 0.34291 0.34642 0.34980 Eigenvalues --- 0.35030 0.35278 0.35300 0.35397 0.35423 Eigenvalues --- 0.35448 0.35457 0.35580 0.35707 0.35947 Eigenvalues --- 0.36087 0.36558 0.38556 0.40086 0.42062 Eigenvalues --- 0.42527 0.43386 0.45246 0.45797 0.46453 Eigenvalues --- 0.46633 0.47691 0.47861 0.49150 0.49927 Eigenvalues --- 0.50856 0.50979 0.51667 0.52345 0.53788 Eigenvalues --- 0.55044 0.55360 0.56649 0.58889 0.60970 Eigenvalues --- 0.64206 0.68815 1.29760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 RFO step: Lambda=-1.12310304D-12. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.72974 0.27026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45745 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 -0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 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0.01367 D91 0.00570 0.00000 -0.00000 0.00000 -0.00000 0.00570 D92 -3.12914 -0.00000 -0.00000 0.00000 -0.00000 -3.12914 D93 3.13594 0.00000 0.00000 0.00000 0.00000 3.13594 D94 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 0.00000 -0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 -0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D99 3.13202 -0.00000 0.00000 -0.00000 0.00000 3.13202 D100 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14091 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 -0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00047 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 0.000013 0.000004 NO Predicted change in Energy=-4.182864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636719 5.304947 7.292568 2 9 0 -1.112295 7.929081 3.839519 3 9 0 3.889981 9.619448 3.879554 4 8 0 3.111829 5.625453 4.902885 5 1 0 3.255913 5.387750 3.965282 6 7 0 5.261726 7.451461 0.951955 7 7 0 4.353218 6.048853 2.459986 8 7 0 4.952827 7.085622 3.083801 9 7 0 2.052620 7.543062 8.479018 10 7 0 -0.385639 9.409247 15.450067 11 6 0 4.561703 6.314280 1.182975 12 6 0 5.485970 7.911028 2.171197 13 6 0 4.938217 7.172722 4.536012 14 6 0 3.537375 6.927692 5.062589 15 6 0 2.418965 8.007015 4.925717 16 6 0 1.062352 7.513041 4.591901 17 6 0 0.117089 8.365673 4.152910 18 6 0 0.347593 9.796794 4.257126 19 6 0 1.635781 10.182311 4.203006 20 6 0 2.660554 9.346072 4.363884 21 6 0 3.072385 7.578959 6.295711 22 6 0 2.291685 6.919489 7.363174 23 6 0 1.000617 5.525915 8.868861 24 6 0 1.320297 6.766178 9.349989 25 6 0 0.952461 7.318226 10.667607 26 6 0 0.309247 6.531038 11.632208 27 6 0 -0.038252 7.064010 12.863145 28 6 0 0.260205 8.402467 13.146048 29 6 0 0.906400 9.198358 12.194102 30 6 0 1.248202 8.654721 10.964874 31 6 0 -0.097562 8.960127 14.422312 32 1 0 4.195804 5.665598 0.400369 33 1 0 6.012109 8.815912 2.438698 34 1 0 0.832047 6.462241 4.716940 35 1 0 -0.482208 10.433472 4.558812 36 1 0 3.700044 8.372131 6.689699 37 1 0 0.432884 4.739083 9.343452 38 1 0 0.081032 5.490696 11.427839 39 1 0 -0.535453 6.451417 13.606597 40 1 0 1.135467 10.233718 12.420172 41 1 0 1.748199 9.261601 10.219598 42 1 0 5.324496 8.148006 4.821151 43 1 0 5.582393 6.391083 4.947689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134852 0.000000 3 F 5.944811 5.280314 0.000000 4 O 2.826528 4.927542 4.195798 0.000000 5 H 3.701280 5.055237 4.279796 0.977938 0.000000 6 N 7.612593 7.013864 3.892645 4.854504 4.166813 7 N 5.593444 5.942239 3.870260 2.772737 1.976626 8 N 5.646335 6.169946 2.860618 2.971605 2.557204 9 N 2.567059 5.629445 5.370507 4.193790 5.144618 10 N 9.353075 11.727053 12.337013 11.738502 12.701718 11 C 6.848461 6.469858 4.318204 4.051463 3.210106 12 C 6.916418 6.805933 2.895576 4.280481 3.815603 13 C 4.689038 6.137253 2.741569 2.421638 2.518334 14 C 3.349418 4.911020 2.961326 1.379283 1.911733 15 C 3.676283 3.695362 2.420390 2.480406 2.912638 16 C 3.535418 2.338431 3.597204 2.803578 3.117887 17 C 4.640557 1.341720 3.985146 4.127921 4.330755 18 C 5.572471 2.407077 3.566865 5.045601 5.289911 19 C 5.773566 3.572267 2.345816 4.840816 5.066473 20 C 5.094715 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864876 3.266478 2.399522 3.204056 22 C 1.743763 5.002251 4.688277 2.898308 3.849887 23 C 1.714104 5.961031 7.070971 4.494006 5.399124 24 C 2.543285 6.134748 6.683569 4.928242 5.885723 25 C 3.989034 7.159550 7.746117 6.384385 7.345325 26 C 4.700846 8.043712 9.080946 7.345633 8.292870 27 C 6.077101 9.128404 10.132433 8.680910 9.635006 28 C 6.764070 9.419095 10.026178 9.153868 10.116781 29 C 6.302146 8.688225 8.843686 8.413763 9.367733 30 C 4.985756 7.541166 7.623087 7.028320 7.981121 31 C 8.197641 10.681210 11.290923 10.584882 11.548036 32 H 7.360801 6.717665 5.275527 4.631335 3.697188 33 H 7.418286 7.314773 2.687966 4.966173 4.656111 34 H 2.936101 2.588813 4.474386 2.435610 2.755839 35 H 6.185874 2.680740 4.498896 6.012697 6.307545 36 H 3.745448 5.610564 3.080388 3.329105 4.065246 37 H 2.444493 6.546522 8.100843 5.261276 6.108598 38 H 4.422118 8.059303 9.409107 7.195757 8.110501 39 H 6.774931 9.895052 11.146132 9.473092 10.414451 40 H 7.129962 9.164682 8.994822 9.036133 9.973207 41 H 4.922910 7.117826 6.701600 6.583957 7.509753 42 H 5.271678 6.514891 2.260438 3.356464 3.553950 43 H 4.716619 6.957897 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142379 0.000000 10 N 15.681866 14.229941 13.668321 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414440 12 C 1.322135 2.198687 1.341038 7.191098 14.596193 13 C 3.609407 2.432116 1.454894 4.900114 12.347554 14 C 4.488321 2.865571 2.438041 3.775602 11.377516 15 C 4.917389 3.695343 3.265283 3.602139 10.981530 16 C 5.557674 4.185535 4.194382 4.011385 11.117197 17 C 6.127739 5.116486 5.115260 4.810215 11.356388 18 C 6.369729 5.772504 5.471318 5.080432 11.223625 19 C 5.583400 5.244812 4.673852 5.042188 11.453390 20 C 4.690086 4.166724 3.464500 4.533735 11.497250 21 C 5.776262 4.323719 3.754439 2.409987 9.955406 22 C 7.085751 5.389729 5.042054 1.300424 8.874953 23 C 9.194682 7.251695 7.177714 2.308152 7.766224 24 C 9.302228 7.562097 7.249995 1.377838 6.863453 25 C 10.629272 8.974492 8.577363 2.459843 5.388395 26 C 11.808557 10.035729 9.744006 3.742479 4.831461 27 C 13.042865 11.337604 10.979386 4.880759 3.508986 28 C 13.214217 11.682645 11.180501 5.072721 2.596002 29 C 12.182216 10.795969 10.189936 4.225598 3.509295 30 C 10.854251 9.421507 8.848595 2.839429 4.832774 31 C 14.575615 13.091302 12.553168 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566369 16.170898 33 H 2.152953 3.226296 2.128883 7.333701 14.511339 34 H 5.897094 4.202782 4.476223 4.100146 11.196769 35 H 7.409088 6.856478 6.551592 5.490704 10.939735 36 H 6.017324 4.869777 4.028284 2.569635 9.721753 37 H 10.054448 8.029111 8.069656 3.351579 7.731181 38 H 11.850246 9.949146 9.792913 4.098159 5.634815 39 H 13.955190 12.178181 11.884976 5.846527 3.488494 40 H 12.501478 11.272636 10.566483 4.859372 3.489095 41 H 10.075251 8.793148 8.119367 2.464887 5.650918 42 H 3.931895 3.305288 2.070069 4.944807 12.131373 43 H 4.146459 2.795829 2.086341 5.124123 12.450970 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633012 4.123483 2.682265 1.560292 0.000000 16 C 5.030235 5.058319 3.891178 2.586488 1.481837 17 C 5.725672 5.740973 4.981282 3.820165 2.454485 18 C 6.271924 5.857485 5.295031 4.365229 2.817961 19 C 5.713429 4.910288 4.480469 3.866198 2.422313 20 C 4.787934 3.853596 3.152907 2.665626 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611666 6.176021 3.880864 2.616201 2.672098 23 C 8.507392 8.406299 6.081961 4.784123 4.869903 24 C 8.798355 8.378458 6.035644 4.829423 4.724503 25 C 10.197686 9.648477 7.314635 6.184702 5.966102 26 C 11.283476 10.872605 8.496771 7.330623 7.183762 27 C 12.575693 12.064502 9.701454 8.582096 8.362412 28 C 12.883266 12.165422 9.875667 8.846306 8.508259 29 C 11.955085 11.094516 8.888481 7.933249 7.519080 30 C 10.589736 9.789817 7.559286 6.562005 6.185598 31 C 14.282482 13.504304 11.238007 10.244412 9.870493 32 H 1.080344 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071177 4.444127 34 H 5.140150 5.498981 4.171109 2.766753 2.224460 35 H 7.335193 6.905257 6.325663 5.357362 3.799884 36 H 5.941483 4.880472 2.758627 2.181823 2.210454 37 H 9.280182 9.329317 7.023681 5.723082 5.842968 38 H 11.212134 10.988939 8.597601 7.384286 7.353596 39 H 13.429304 13.006013 10.618703 9.477069 9.300868 40 H 12.384493 11.373796 9.273110 8.416234 7.922905 41 H 9.912773 8.976176 6.844178 5.936584 5.481705 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166771 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635820 3.734205 4.061910 3.636026 2.650330 22 C 3.089259 4.138371 4.658961 4.589432 3.875579 23 C 4.716447 5.575396 6.319410 6.622360 6.135455 24 C 4.823250 5.569176 6.005667 6.185542 5.771775 25 C 6.079822 6.651035 6.899524 7.103589 6.838616 26 C 7.148246 7.703421 8.065882 8.383586 8.141351 27 C 8.356222 8.808328 9.037729 9.355437 9.204825 28 C 8.637590 8.994352 8.998040 9.221608 9.153058 29 C 7.788329 8.122631 7.979096 8.084415 8.025658 30 C 6.477095 6.911281 6.863622 6.943097 6.785704 31 C 10.003821 10.288831 10.209269 10.437069 10.436864 32 H 5.549820 6.165053 6.837403 6.435407 5.622484 33 H 5.552823 6.155688 6.029556 4.912441 3.901324 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390091 4.380183 3.704264 2.727364 37 H 5.537898 6.339842 7.173452 7.582867 7.140235 38 H 7.196035 7.822492 8.368552 8.753668 8.450877 39 H 9.216549 9.667594 9.969148 10.347045 10.199080 40 H 8.287898 8.536644 8.212610 8.232543 8.247277 41 H 5.932860 6.345700 6.148105 6.087670 5.926965 42 H 4.315276 5.254618 5.273157 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100103 4.722880 3.020653 2.507196 1.401372 27 C 7.285082 5.974878 4.404462 3.778442 2.422091 28 C 7.450748 6.306169 5.207407 4.267470 2.792394 29 C 6.488833 5.518163 4.955092 3.765075 2.422231 30 C 5.126986 4.131843 3.774121 2.485890 1.400732 31 C 8.831637 7.726844 6.621224 5.705453 4.230389 32 H 6.299054 7.326566 9.052298 9.464434 10.893422 33 H 5.004856 6.456659 8.791254 8.601189 9.775380 34 H 2.959509 3.056498 4.259528 4.668609 6.013123 35 H 4.878544 5.282708 6.697716 6.297098 7.005741 36 H 1.085497 2.132420 4.487383 3.914004 4.948100 37 H 4.931590 3.482931 1.080121 2.212839 2.945390 38 H 6.296647 4.842513 2.719420 2.734976 2.162685 39 H 8.230243 6.869653 5.065787 4.654202 3.406304 40 H 6.950425 6.155825 5.898592 4.635086 3.406621 41 H 4.470083 3.733634 4.042118 2.677024 2.147235 42 H 2.751390 4.143558 6.477287 6.201083 7.347399 43 H 3.086803 4.116132 6.092354 6.138925 7.417097 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916732 13.236449 13.617332 12.743339 11.368024 33 H 11.057301 12.179702 12.161525 11.017370 9.768136 34 H 6.935343 8.214634 8.668411 7.962400 6.634518 35 H 8.117162 8.972866 8.855325 7.858205 6.869927 36 H 6.270209 7.334676 7.315590 6.227805 4.936447 37 H 2.909431 4.244466 5.282985 5.313714 4.315782 38 H 1.084509 2.132991 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611492 9.726653 9.747600 8.659284 7.390417 43 H 8.515189 9.731337 9.979201 9.069520 7.753437 31 32 33 34 35 31 C 0.000000 32 H 15.030029 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064683 5.530125 6.128882 0.000000 35 H 9.980347 7.868231 7.020508 4.186041 0.000000 36 H 8.634863 6.864894 4.859382 3.970499 5.126503 37 H 6.625209 9.746626 9.768516 4.953102 7.493746 38 H 4.586470 11.771450 11.271176 6.822323 8.481262 39 H 2.674091 14.050151 13.159916 8.994230 9.885444 40 H 2.674128 13.217754 11.199180 8.582300 8.028558 41 H 4.600057 10.739612 8.883804 6.241394 6.196168 42 H 11.056244 5.194190 2.568072 4.799454 6.245797 43 H 11.341532 4.809062 3.515607 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621925 2.243522 0.000000 39 H 8.334990 4.695122 2.459679 0.000000 40 H 6.548349 6.336469 4.959114 4.301788 0.000000 41 H 4.130501 4.790705 4.296396 4.958222 2.482534 42 H 2.486070 7.483303 8.843276 10.695862 8.924307 43 H 3.240739 6.969166 8.547983 10.602281 9.506786 41 42 43 41 H 0.000000 42 H 6.570633 0.000000 43 H 7.122776 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276212 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2470018404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2760 1240. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000074 -0.000000092 -0.000001058 2 9 0.000000048 0.000001535 0.000000053 3 9 0.000000170 0.000001356 0.000000994 4 8 -0.000000008 0.000000950 -0.000000867 5 1 0.000000001 0.000001305 -0.000001005 6 7 0.000000153 0.000002605 -0.000000001 7 7 0.000000072 0.000002008 -0.000000631 8 7 0.000000083 0.000001626 -0.000000163 9 7 -0.000000011 -0.000000736 -0.000000156 10 7 -0.000000169 -0.000003859 0.000000741 11 6 0.000000129 0.000002566 -0.000000518 12 6 0.000000141 0.000002031 0.000000271 13 6 0.000000002 0.000000981 -0.000000104 14 6 0.000000010 0.000000807 -0.000000239 15 6 0.000000053 0.000000904 0.000000153 16 6 0.000000054 0.000001126 -0.000000069 17 6 0.000000241 0.000001407 0.000000329 18 6 0.000000080 0.000001210 0.000000983 19 6 0.000000161 0.000001420 0.000001173 20 6 0.000000170 0.000001001 0.000000854 21 6 0.000000022 0.000000194 0.000000058 22 6 -0.000000037 -0.000000195 -0.000000283 23 6 -0.000000153 -0.000000924 -0.000001021 24 6 -0.000000100 -0.000001089 -0.000000392 25 6 -0.000000122 -0.000001673 -0.000000129 26 6 -0.000000196 -0.000002120 -0.000000491 27 6 -0.000000167 -0.000002613 -0.000000305 28 6 -0.000000146 -0.000002815 0.000000315 29 6 -0.000000124 -0.000002422 0.000000759 30 6 -0.000000073 -0.000001806 0.000000466 31 6 -0.000000151 -0.000003379 0.000000564 32 1 0.000000104 0.000002932 -0.000000837 33 1 0.000000187 0.000001927 0.000000677 34 1 0.000000023 0.000001098 -0.000000563 35 1 0.000000211 0.000001191 0.000001225 36 1 0.000000028 0.000000032 0.000000393 37 1 -0.000000197 -0.000001058 -0.000001346 38 1 -0.000000206 -0.000002021 -0.000001040 39 1 -0.000000227 -0.000002990 -0.000000611 40 1 -0.000000056 -0.000002509 0.000001183 41 1 -0.000000029 -0.000001512 0.000000749 42 1 0.000000085 0.000000832 0.000000346 43 1 0.000000019 0.000000767 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003859 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 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 43 44 46 51 DE= 4.50D-11 DEPred=-4.18D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00014 0.00176 0.00276 0.00570 0.00849 Eigenvalues --- 0.00962 0.01395 0.01482 0.01623 0.01777 Eigenvalues --- 0.01798 0.01886 0.01914 0.02018 0.02082 Eigenvalues --- 0.02099 0.02106 0.02145 0.02161 0.02182 Eigenvalues --- 0.02187 0.02205 0.02218 0.02237 0.02359 Eigenvalues --- 0.02439 0.02459 0.02514 0.02586 0.02612 Eigenvalues --- 0.02875 0.03284 0.04387 0.05193 0.05639 Eigenvalues --- 0.05771 0.05885 0.06687 0.06722 0.07314 Eigenvalues --- 0.07846 0.08456 0.09111 0.09940 0.12132 Eigenvalues --- 0.13037 0.13271 0.14816 0.15813 0.15912 Eigenvalues --- 0.16000 0.16002 0.16011 0.16026 0.16074 Eigenvalues --- 0.16208 0.17095 0.18064 0.19179 0.20627 Eigenvalues --- 0.21931 0.22104 0.22828 0.22923 0.23838 Eigenvalues --- 0.23900 0.24399 0.24518 0.24572 0.25058 Eigenvalues --- 0.25356 0.25599 0.26041 0.27500 0.28590 Eigenvalues --- 0.29539 0.29991 0.30317 0.32165 0.32763 Eigenvalues --- 0.33315 0.34045 0.34320 0.34778 0.34979 Eigenvalues --- 0.35042 0.35281 0.35306 0.35398 0.35430 Eigenvalues --- 0.35457 0.35504 0.35576 0.35714 0.35949 Eigenvalues --- 0.36088 0.37051 0.38762 0.40015 0.42054 Eigenvalues --- 0.42526 0.44354 0.45450 0.45790 0.46310 Eigenvalues --- 0.46508 0.47501 0.47890 0.49203 0.49956 Eigenvalues --- 0.50983 0.51235 0.51617 0.52294 0.53831 Eigenvalues --- 0.55014 0.55556 0.56618 0.58890 0.60965 Eigenvalues --- 0.64295 0.69400 1.29742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.09013029D-13. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.42728 0.57272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 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 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00570 D92 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D93 3.13594 -0.00000 -0.00000 -0.00000 -0.00000 3.13594 D94 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 -0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D99 3.13202 0.00000 -0.00000 -0.00000 -0.00000 3.13202 D100 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D103 3.13719 -0.00000 -0.00000 -0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.236448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636714 5.304948 7.292567 2 9 0 -1.112293 7.929086 3.839513 3 9 0 3.889986 9.619448 3.879559 4 8 0 3.111826 5.625453 4.902885 5 1 0 3.255910 5.387750 3.965282 6 7 0 5.261727 7.451461 0.951956 7 7 0 4.353215 6.048853 2.459986 8 7 0 4.952826 7.085620 3.083802 9 7 0 2.052619 7.543062 8.479018 10 7 0 -0.385638 9.409246 15.450069 11 6 0 4.561701 6.314281 1.182975 12 6 0 5.485972 7.911026 2.171199 13 6 0 4.938217 7.172719 4.536013 14 6 0 3.537374 6.927691 5.062589 15 6 0 2.418966 8.007015 4.925717 16 6 0 1.062353 7.513043 4.591899 17 6 0 0.117092 8.365676 4.152906 18 6 0 0.347597 9.796797 4.257122 19 6 0 1.635786 10.182313 4.203004 20 6 0 2.660557 9.346073 4.363885 21 6 0 3.072384 7.578958 6.295712 22 6 0 2.291683 6.919489 7.363174 23 6 0 1.000613 5.525917 8.868861 24 6 0 1.320296 6.766178 9.349989 25 6 0 0.952460 7.318226 10.667608 26 6 0 0.309259 6.531033 11.632213 27 6 0 -0.038240 7.064006 12.863151 28 6 0 0.260205 8.402466 13.146049 29 6 0 0.906389 9.198361 12.194098 30 6 0 1.248190 8.654725 10.964870 31 6 0 -0.097561 8.960126 14.422313 32 1 0 4.195801 5.665601 0.400369 33 1 0 6.012113 8.815909 2.438701 34 1 0 0.832045 6.462245 4.716939 35 1 0 -0.482204 10.433476 4.558805 36 1 0 3.700044 8.372129 6.689700 37 1 0 0.432878 4.739086 9.343451 38 1 0 0.081054 5.490689 11.427848 39 1 0 -0.535432 6.451410 13.606606 40 1 0 1.135447 10.233724 12.420164 41 1 0 1.748179 9.261607 10.219590 42 1 0 5.324497 8.148002 4.821154 43 1 0 5.582391 6.391078 4.947690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134853 0.000000 3 F 5.944810 5.280314 0.000000 4 O 2.826528 4.927541 4.195798 0.000000 5 H 3.701281 5.055235 4.279797 0.977938 0.000000 6 N 7.612593 7.013860 3.892647 4.854504 4.166813 7 N 5.593444 5.942234 3.870260 2.772737 1.976627 8 N 5.646335 6.169943 2.860619 2.971605 2.557205 9 N 2.567059 5.629448 5.370505 4.193790 5.144618 10 N 9.353074 11.727059 12.337011 11.738502 12.701718 11 C 6.848461 6.469853 4.318205 4.051463 3.210106 12 C 6.916418 6.805931 2.895577 4.280482 3.815604 13 C 4.689038 6.137252 2.741569 2.421638 2.518334 14 C 3.349419 4.911019 2.961326 1.379283 1.911733 15 C 3.676284 3.695362 2.420390 2.480407 2.912638 16 C 3.535418 2.338431 3.597204 2.803578 3.117886 17 C 4.640558 1.341720 3.985146 4.127920 4.330753 18 C 5.572473 2.407077 3.566865 5.045600 5.289910 19 C 5.773568 3.572267 2.345816 4.840816 5.066473 20 C 5.094715 4.064138 1.349371 3.786446 4.022641 21 C 2.868098 4.864877 3.266476 2.399522 3.204056 22 C 1.743763 5.002253 4.688275 2.898308 3.849887 23 C 1.714104 5.961035 7.070970 4.494006 5.399124 24 C 2.543285 6.134753 6.683567 4.928242 5.885723 25 C 3.989034 7.159556 7.746115 6.384385 7.345325 26 C 4.700846 8.043727 9.080945 7.345632 8.292869 27 C 6.077101 9.128417 10.132431 8.680909 9.635005 28 C 6.764070 9.419101 10.026176 9.153868 10.116781 29 C 6.302146 8.688224 8.843683 8.413764 9.367733 30 C 4.985756 7.541163 7.623084 7.028321 7.981121 31 C 8.197640 10.681216 11.290921 10.584882 11.548036 32 H 7.360801 6.717658 5.275527 4.631335 3.697188 33 H 7.418287 7.314772 2.687967 4.966173 4.656112 34 H 2.936101 2.588813 4.474387 2.435609 2.755838 35 H 6.185876 2.680739 4.498895 6.012697 6.307544 36 H 3.745448 5.610565 3.080385 3.329105 4.065246 37 H 2.444493 6.546525 8.100842 5.261277 6.108599 38 H 4.422118 8.059323 9.409107 7.195755 8.110500 39 H 6.774930 9.895070 11.146131 9.473091 10.414451 40 H 7.129961 9.164675 8.994819 9.036134 9.973207 41 H 4.922910 7.117816 6.701596 6.583958 7.509753 42 H 5.271677 6.514891 2.260437 3.356464 3.553950 43 H 4.716619 6.957896 3.798356 2.586867 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142378 0.000000 10 N 15.681866 14.229941 13.668321 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414439 12 C 1.322135 2.198687 1.341038 7.191098 14.596193 13 C 3.609407 2.432116 1.454894 4.900114 12.347554 14 C 4.488321 2.865571 2.438041 3.775601 11.377516 15 C 4.917389 3.695342 3.265283 3.602139 10.981531 16 C 5.557672 4.185533 4.194381 4.011386 11.117199 17 C 6.127735 5.116482 5.115257 4.810218 11.356392 18 C 6.369725 5.772500 5.471315 5.080436 11.223631 19 C 5.583397 5.244810 4.673850 5.042191 11.453394 20 C 4.690085 4.166723 3.464499 4.533736 11.497250 21 C 5.776262 4.323718 3.754438 2.409987 9.955407 22 C 7.085751 5.389729 5.042054 1.300424 8.874954 23 C 9.194683 7.251695 7.177714 2.308153 7.766224 24 C 9.302228 7.562096 7.249995 1.377838 6.863453 25 C 10.629272 8.974492 8.577362 2.459843 5.388395 26 C 11.808556 10.035728 9.744004 3.742478 4.831460 27 C 13.042865 11.337604 10.979384 4.880759 3.508986 28 C 13.214217 11.682644 11.180501 5.072721 2.596002 29 C 12.182216 10.795969 10.189937 4.225598 3.509295 30 C 10.854251 9.421507 8.848596 2.839430 4.832774 31 C 14.575615 13.091302 12.553167 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566368 16.170897 33 H 2.152953 3.226296 2.128883 7.333701 14.511339 34 H 5.897094 4.202781 4.476222 4.100147 11.196769 35 H 7.409083 6.856474 6.551589 5.490710 10.939744 36 H 6.017323 4.869776 4.028283 2.569635 9.721753 37 H 10.054449 8.029111 8.069657 3.351579 7.731180 38 H 11.850245 9.949144 9.792910 4.098158 5.634815 39 H 13.955189 12.178180 11.884974 5.846526 3.488494 40 H 12.501479 11.272636 10.566485 4.859373 3.489095 41 H 10.075251 8.793149 8.119369 2.464888 5.650918 42 H 3.931895 3.305288 2.070069 4.944807 12.131373 43 H 4.146459 2.795829 2.086341 5.124123 12.450971 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633011 4.123483 2.682265 1.560293 0.000000 16 C 5.030232 5.058318 3.891178 2.586488 1.481837 17 C 5.725668 5.740971 4.981281 3.820165 2.454485 18 C 6.271919 5.857482 5.295031 4.365229 2.817961 19 C 5.713425 4.910286 4.480469 3.866198 2.422314 20 C 4.787932 3.853595 3.152907 2.665627 1.472106 21 C 5.473349 4.790332 2.596709 1.470019 1.577046 22 C 6.611666 6.176021 3.880864 2.616200 2.672099 23 C 8.507392 8.406299 6.081961 4.784123 4.869903 24 C 8.798354 8.378458 6.035644 4.829423 4.724504 25 C 10.197686 9.648477 7.314635 6.184702 5.966102 26 C 11.283476 10.872604 8.496768 7.330622 7.183764 27 C 12.575693 12.064501 9.701451 8.582095 8.362414 28 C 12.883266 12.165422 9.875667 8.846306 8.508260 29 C 11.955085 11.094517 8.888483 7.933249 7.519079 30 C 10.589736 9.789817 7.559288 6.562006 6.185597 31 C 14.282482 13.504304 11.238007 10.244412 9.870494 32 H 1.080343 3.137247 4.463871 4.874700 5.396123 33 H 3.152567 1.080367 2.872637 4.071178 4.444127 34 H 5.140148 5.498981 4.171109 2.766752 2.224460 35 H 7.335187 6.905254 6.325663 5.357363 3.799884 36 H 5.941482 4.880471 2.758627 2.181823 2.210453 37 H 9.280183 9.329317 7.023682 5.723082 5.842968 38 H 11.212134 10.988937 8.597595 7.384284 7.353600 39 H 13.429303 13.006011 10.618699 9.477068 9.300871 40 H 12.384493 11.373798 9.273114 8.416235 7.922903 41 H 9.912772 8.976178 6.844183 5.936585 5.481701 42 H 4.144965 2.665425 1.087058 2.177443 2.910829 43 H 3.901382 3.166771 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734206 4.061911 3.636028 2.650330 22 C 3.089260 4.138373 4.658963 4.589433 3.875579 23 C 4.716449 5.575399 6.319413 6.622363 6.135456 24 C 4.823252 5.569180 6.005672 6.185545 5.771776 25 C 6.079825 6.651040 6.899530 7.103593 6.838617 26 C 7.148252 7.703432 8.065894 8.383594 8.141354 27 C 8.356228 8.808339 9.037740 9.355444 9.204828 28 C 8.637592 8.994357 8.998046 9.221612 9.153059 29 C 7.788328 8.122630 7.979095 8.084414 8.025656 30 C 6.477093 6.911279 6.863620 6.943096 6.785702 31 C 10.003823 10.288836 10.209275 10.437073 10.436865 32 H 5.549817 6.165048 6.837397 6.435402 5.622482 33 H 5.552823 6.155687 6.029555 4.912440 3.901324 34 H 1.082984 2.110058 3.400788 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390092 4.380184 3.704266 2.727364 37 H 5.537899 6.339845 7.173455 7.582869 7.140235 38 H 7.196045 7.822508 8.368568 8.753679 8.450882 39 H 9.216557 9.667608 9.969163 10.347055 10.199084 40 H 8.287894 8.536639 8.212605 8.232539 8.247274 41 H 5.932853 6.345691 6.148096 6.087663 5.926960 42 H 4.315276 5.254618 5.273158 4.257596 2.956526 43 H 4.670775 5.865170 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100103 4.722880 3.020653 2.507196 1.401372 27 C 7.285082 5.974878 4.404462 3.778442 2.422091 28 C 7.450748 6.306169 5.207406 4.267470 2.792394 29 C 6.488834 5.518163 4.955091 3.765075 2.422231 30 C 5.126987 4.131844 3.774121 2.485890 1.400732 31 C 8.831638 7.726844 6.621224 5.705453 4.230389 32 H 6.299053 7.326565 9.052298 9.464434 10.893421 33 H 5.004856 6.456659 8.791254 8.601189 9.775380 34 H 2.959508 3.056498 4.259528 4.668610 6.013125 35 H 4.878546 5.282712 6.697721 6.297105 7.005749 36 H 1.085497 2.132420 4.487382 3.914004 4.948099 37 H 4.931590 3.482931 1.080121 2.212839 2.945390 38 H 6.296646 4.842512 2.719420 2.734976 2.162685 39 H 8.230242 6.869652 5.065787 4.654202 3.406303 40 H 6.950426 6.155825 5.898592 4.635086 3.406621 41 H 4.470084 3.733635 4.042117 2.677024 2.147235 42 H 2.751390 4.143558 6.477287 6.201082 7.347398 43 H 3.086804 4.116132 6.092354 6.138925 7.417097 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916732 13.236449 13.617331 12.743338 11.368023 33 H 11.057299 12.179700 12.161525 11.017371 9.768137 34 H 6.935348 8.214638 8.668412 7.962397 6.634515 35 H 8.117178 8.972881 8.855334 7.858206 6.869926 36 H 6.270207 7.334675 7.315590 6.227806 4.936449 37 H 2.909431 4.244466 5.282984 5.313712 4.315781 38 H 1.084509 2.132991 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611488 9.726650 9.747599 8.659287 7.390419 43 H 8.515184 9.731333 9.979201 9.069524 7.753441 31 32 33 34 35 31 C 0.000000 32 H 15.030029 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064684 5.530124 6.128882 0.000000 35 H 9.980356 7.868224 7.020507 4.186041 0.000000 36 H 8.634863 6.864893 4.859382 3.970499 5.126506 37 H 6.625208 9.746627 9.768517 4.953103 7.493750 38 H 4.586470 11.771450 11.271172 6.822332 8.481283 39 H 2.674091 14.050152 13.159913 8.994237 9.885464 40 H 2.674128 13.217753 11.199182 8.582295 8.028553 41 H 4.600057 10.739610 8.883807 6.241387 6.196158 42 H 11.056243 5.194190 2.568073 4.799454 6.245798 43 H 11.341532 4.809062 3.515607 4.756479 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621921 2.243524 0.000000 39 H 8.334988 4.695122 2.459680 0.000000 40 H 6.548352 6.336467 4.959114 4.301788 0.000000 41 H 4.130506 4.790703 4.296396 4.958222 2.482534 42 H 2.486070 7.483303 8.843270 10.695858 8.924312 43 H 3.240739 6.969166 8.547974 10.602275 9.506793 41 42 43 41 H 0.000000 42 H 6.570638 0.000000 43 H 7.122784 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276212 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2469682139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2388 2008. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3177 3061. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000095 -0.000000186 -0.000001078 2 9 0.000000074 0.000001536 0.000000065 3 9 0.000000167 0.000001317 0.000000975 4 8 -0.000000038 0.000000894 -0.000000846 5 1 0.000000001 0.000001322 -0.000001021 6 7 0.000000137 0.000002591 0.000000037 7 7 0.000000070 0.000001967 -0.000000635 8 7 0.000000091 0.000001632 -0.000000179 9 7 -0.000000106 -0.000000727 0.000000041 10 7 -0.000000164 -0.000003866 0.000000741 11 6 0.000000126 0.000002570 -0.000000552 12 6 0.000000142 0.000002082 0.000000295 13 6 0.000000026 0.000000976 -0.000000109 14 6 0.000000060 0.000000821 -0.000000306 15 6 0.000000076 0.000000871 0.000000212 16 6 0.000000027 0.000001078 -0.000000076 17 6 0.000000150 0.000001415 0.000000306 18 6 0.000000198 0.000001315 0.000000960 19 6 0.000000147 0.000001200 0.000001211 20 6 0.000000158 0.000001254 0.000000792 21 6 0.000000035 0.000000237 0.000000054 22 6 -0.000000068 -0.000000235 -0.000000301 23 6 -0.000000125 -0.000000816 -0.000000970 24 6 -0.000000085 -0.000001075 -0.000000440 25 6 -0.000000114 -0.000001680 -0.000000154 26 6 -0.000000181 -0.000002073 -0.000000575 27 6 -0.000000215 -0.000002696 -0.000000350 28 6 -0.000000139 -0.000002827 0.000000290 29 6 -0.000000051 -0.000002387 0.000000709 30 6 -0.000000058 -0.000001902 0.000000440 31 6 -0.000000183 -0.000003317 0.000000675 32 1 0.000000115 0.000002925 -0.000000838 33 1 0.000000176 0.000001923 0.000000666 34 1 0.000000018 0.000001043 -0.000000562 35 1 0.000000186 0.000001204 0.000001253 36 1 0.000000054 0.000000058 0.000000396 37 1 -0.000000179 -0.000001052 -0.000001372 38 1 -0.000000241 -0.000002003 -0.000001042 39 1 -0.000000269 -0.000002981 -0.000000602 40 1 -0.000000025 -0.000002505 0.000001211 41 1 -0.000000004 -0.000001520 0.000000780 42 1 0.000000084 0.000000853 0.000000349 43 1 0.000000020 0.000000763 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003866 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 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 23 24 25 26 27 28 29 30 43 44 46 52 DE= -1.82D-11 DEPred=-2.24D-12 R= 8.13D+00 Trust test= 8.13D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00010 0.00180 0.00242 0.00701 0.00880 Eigenvalues --- 0.01025 0.01400 0.01492 0.01608 0.01795 Eigenvalues --- 0.01808 0.01887 0.01925 0.02010 0.02084 Eigenvalues --- 0.02099 0.02125 0.02144 0.02164 0.02182 Eigenvalues --- 0.02187 0.02206 0.02219 0.02239 0.02360 Eigenvalues --- 0.02454 0.02461 0.02518 0.02590 0.02628 Eigenvalues --- 0.02941 0.03253 0.04408 0.05156 0.05713 Eigenvalues --- 0.05833 0.05897 0.06680 0.06717 0.07323 Eigenvalues --- 0.07965 0.08436 0.09056 0.10072 0.12338 Eigenvalues --- 0.12829 0.13079 0.14717 0.15802 0.15959 Eigenvalues --- 0.16000 0.16002 0.16013 0.16036 0.16087 Eigenvalues --- 0.16267 0.17103 0.18051 0.19269 0.20766 Eigenvalues --- 0.21957 0.22142 0.22723 0.22976 0.23715 Eigenvalues --- 0.23891 0.24290 0.24497 0.24663 0.25115 Eigenvalues --- 0.25503 0.25899 0.26166 0.27684 0.28524 Eigenvalues --- 0.29651 0.29846 0.30624 0.32156 0.32692 Eigenvalues --- 0.33314 0.34167 0.34368 0.34718 0.34980 Eigenvalues --- 0.35060 0.35285 0.35302 0.35405 0.35429 Eigenvalues --- 0.35463 0.35470 0.35582 0.35712 0.35954 Eigenvalues --- 0.36092 0.36796 0.38635 0.40143 0.42103 Eigenvalues --- 0.42533 0.44254 0.45456 0.45810 0.46445 Eigenvalues --- 0.46814 0.47812 0.47903 0.49477 0.49965 Eigenvalues --- 0.50965 0.51070 0.51800 0.52204 0.53861 Eigenvalues --- 0.55177 0.55407 0.56586 0.58940 0.60992 Eigenvalues --- 0.64323 0.68836 1.29916 Eigenvalue 1 is 9.91D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49781 0.49322 0.47802 0.47344 -0.06638 D80 D75 D92 D78 D83 1 -0.06273 -0.06244 0.06196 -0.06099 0.05998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.89061666D-12. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.21364 0.78636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00000 0.00000 -0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 -0.00000 2.54306 R30 2.05706 0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 0.00000 0.00000 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D55 -2.48077 0.00000 0.00000 -0.00000 0.00000 -2.48077 D56 0.52193 0.00000 0.00000 -0.00000 0.00000 0.52193 D57 1.23356 0.00000 0.00000 -0.00000 0.00000 1.23356 D58 -2.04692 0.00000 0.00000 -0.00000 0.00000 -2.04692 D59 -0.20536 -0.00000 0.00000 -0.00000 0.00000 -0.20536 D60 -2.55785 -0.00000 0.00000 0.00000 0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D64 -0.20960 0.00000 0.00000 -0.00000 0.00000 -0.20960 D65 -0.02241 0.00000 0.00000 -0.00000 -0.00000 -0.02241 D66 2.91693 -0.00000 0.00000 -0.00000 -0.00000 2.91693 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 0.00000 0.00000 -0.00000 -0.00000 0.51038 D69 0.50699 0.00000 0.00000 -0.00000 0.00000 0.50699 D70 -2.43310 0.00000 0.00000 -0.00000 0.00000 -2.43310 D71 -0.27126 -0.00000 -0.00000 0.00000 0.00000 -0.27126 D72 2.65368 -0.00000 -0.00000 0.00000 0.00000 2.65368 D73 2.74442 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0.00000 -0.00000 0.00000 -0.00000 0.00570 D92 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D93 3.13594 0.00000 0.00000 -0.00000 0.00000 3.13594 D94 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D99 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D100 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D101 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.477152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636723 5.304945 7.292570 2 9 0 -1.112294 7.929083 3.839521 3 9 0 3.889984 9.619448 3.879558 4 8 0 3.111829 5.625452 4.902885 5 1 0 3.255911 5.387750 3.965281 6 7 0 5.261722 7.451463 0.951954 7 7 0 4.353213 6.048855 2.459984 8 7 0 4.952825 7.085621 3.083799 9 7 0 2.052621 7.543061 8.479018 10 7 0 -0.385646 9.409250 15.450064 11 6 0 4.561697 6.314284 1.182973 12 6 0 5.485970 7.911028 2.171196 13 6 0 4.938218 7.172720 4.536011 14 6 0 3.537377 6.927691 5.062589 15 6 0 2.418967 8.007014 4.925719 16 6 0 1.062354 7.513041 4.591902 17 6 0 0.117092 8.365674 4.152913 18 6 0 0.347596 9.796795 4.257129 19 6 0 1.635784 10.182312 4.203009 20 6 0 2.660557 9.346072 4.363887 21 6 0 3.072388 7.578957 6.295712 22 6 0 2.291688 6.919487 7.363175 23 6 0 1.000620 5.525914 8.868863 24 6 0 1.320299 6.766177 9.349990 25 6 0 0.952461 7.318226 10.667607 26 6 0 0.309251 6.531037 11.632209 27 6 0 -0.038250 7.064010 12.863146 28 6 0 0.260202 8.402468 13.146046 29 6 0 0.906394 9.198360 12.194098 30 6 0 1.248197 8.654723 10.964871 31 6 0 -0.097567 8.960129 14.422309 32 1 0 4.195795 5.665604 0.400366 33 1 0 6.012111 8.815910 2.438697 34 1 0 0.832047 6.462242 4.716942 35 1 0 -0.482204 10.433473 4.558814 36 1 0 3.700047 8.372129 6.689699 37 1 0 0.432888 4.739082 9.343454 38 1 0 0.081040 5.490694 11.427842 39 1 0 -0.535449 6.451416 13.606598 40 1 0 1.135457 10.233721 12.420167 41 1 0 1.748193 9.261603 10.219595 42 1 0 5.324498 8.148003 4.821151 43 1 0 5.582394 6.391079 4.947686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134856 0.000000 3 F 5.944811 5.280314 0.000000 4 O 2.826527 4.927542 4.195798 0.000000 5 H 3.701280 5.055234 4.279797 0.977938 0.000000 6 N 7.612593 7.013861 3.892646 4.854505 4.166813 7 N 5.593443 5.942234 3.870259 2.772737 1.976626 8 N 5.646334 6.169944 2.860618 2.971605 2.557205 9 N 2.567059 5.629443 5.370504 4.193790 5.144617 10 N 9.353074 11.727046 12.337009 11.738503 12.701717 11 C 6.848461 6.469853 4.318203 4.051463 3.210106 12 C 6.916418 6.805932 2.895577 4.280482 3.815604 13 C 4.689037 6.137253 2.741569 2.421638 2.518334 14 C 3.349418 4.911020 2.961326 1.379283 1.911733 15 C 3.676285 3.695362 2.420390 2.480406 2.912637 16 C 3.535420 2.338431 3.597204 2.803578 3.117885 17 C 4.640560 1.341720 3.985146 4.127920 4.330753 18 C 5.572474 2.407077 3.566865 5.045600 5.289909 19 C 5.773569 3.572267 2.345816 4.840816 5.066472 20 C 5.094716 4.064138 1.349370 3.786446 4.022641 21 C 2.868098 4.864876 3.266477 2.399522 3.204056 22 C 1.743763 5.002251 4.688276 2.898308 3.849887 23 C 1.714104 5.961032 7.070970 4.494007 5.399124 24 C 2.543285 6.134747 6.683566 4.928242 5.885723 25 C 3.989034 7.159547 7.746114 6.384386 7.345324 26 C 4.700846 8.043712 9.080943 7.345633 8.292870 27 C 6.077101 9.128402 10.132430 8.680910 9.635006 28 C 6.764070 9.419090 10.026174 9.153869 10.116781 29 C 6.302146 8.688218 8.843682 8.413764 9.367733 30 C 4.985756 7.541160 7.623083 7.028320 7.981121 31 C 8.197640 10.681204 11.290919 10.584882 11.548036 32 H 7.360801 6.717658 5.275526 4.631335 3.697188 33 H 7.418287 7.314774 2.687969 4.966173 4.656112 34 H 2.936103 2.588813 4.474387 2.435610 2.755837 35 H 6.185877 2.680739 4.498895 6.012697 6.307543 36 H 3.745448 5.610564 3.080386 3.329105 4.065246 37 H 2.444493 6.546524 8.100842 5.261277 6.108598 38 H 4.422118 8.059306 9.409105 7.195757 8.110501 39 H 6.774930 9.895052 11.146129 9.473093 10.414451 40 H 7.129962 9.164672 8.994818 9.036134 9.973206 41 H 4.922910 7.117818 6.701596 6.583958 7.509753 42 H 5.271677 6.514892 2.260438 3.356464 3.553950 43 H 4.716618 6.957896 3.798357 2.586867 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142379 0.000000 10 N 15.681865 14.229941 13.668322 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414438 12 C 1.322135 2.198687 1.341038 7.191098 14.596193 13 C 3.609407 2.432116 1.454894 4.900115 12.347556 14 C 4.488321 2.865570 2.438041 3.775601 11.377516 15 C 4.917388 3.695341 3.265282 3.602138 10.981528 16 C 5.557672 4.185532 4.194381 4.011383 11.117193 17 C 6.127736 5.116482 5.115258 4.810213 11.356382 18 C 6.369726 5.772500 5.471316 5.080430 11.223619 19 C 5.583397 5.244809 4.673851 5.042187 11.453386 20 C 4.690084 4.166721 3.464499 4.533733 11.497246 21 C 5.776262 4.323718 3.754438 2.409987 9.955407 22 C 7.085751 5.389728 5.042054 1.300424 8.874954 23 C 9.194683 7.251695 7.177714 2.308153 7.766224 24 C 9.302228 7.562096 7.249995 1.377838 6.863453 25 C 10.629271 8.974492 8.577363 2.459843 5.388395 26 C 11.808557 10.035728 9.744006 3.742479 4.831460 27 C 13.042865 11.337604 10.979386 4.880759 3.508986 28 C 13.214217 11.682644 11.180502 5.072722 2.596002 29 C 12.182215 10.795969 10.189937 4.225598 3.509295 30 C 10.854250 9.421506 8.848595 2.839429 4.832774 31 C 14.575614 13.091302 12.553168 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170896 33 H 2.152953 3.226296 2.128883 7.333701 14.511340 34 H 5.897094 4.202780 4.476222 4.100145 11.196765 35 H 7.409084 6.856473 6.551590 5.490703 10.939729 36 H 6.017323 4.869776 4.028283 2.569636 9.721754 37 H 10.054448 8.029111 8.069657 3.351579 7.731181 38 H 11.850246 9.949145 9.792913 4.098159 5.634815 39 H 13.955190 12.178181 11.884976 5.846527 3.488494 40 H 12.501477 11.272635 10.566484 4.859372 3.489095 41 H 10.075250 8.793147 8.119368 2.464888 5.650918 42 H 3.931895 3.305288 2.070069 4.944808 12.131376 43 H 4.146459 2.795830 2.086341 5.124125 12.450975 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633009 4.123483 2.682265 1.560292 0.000000 16 C 5.030231 5.058319 3.891178 2.586488 1.481837 17 C 5.725667 5.740972 4.981281 3.820165 2.454485 18 C 6.271919 5.857484 5.295031 4.365229 2.817961 19 C 5.713425 4.910287 4.480469 3.866198 2.422314 20 C 4.787931 3.853595 3.152907 2.665626 1.472106 21 C 5.473349 4.790332 2.596709 1.470019 1.577046 22 C 6.611665 6.176021 3.880864 2.616201 2.672098 23 C 8.507391 8.406299 6.081961 4.784123 4.869903 24 C 8.798354 8.378458 6.035645 4.829423 4.724502 25 C 10.197685 9.648477 7.314636 6.184702 5.966100 26 C 11.283475 10.872605 8.496771 7.330623 7.183761 27 C 12.575693 12.064502 9.701455 8.582096 8.362411 28 C 12.883265 12.165422 9.875669 8.846306 8.508257 29 C 11.955084 11.094517 8.888483 7.933249 7.519078 30 C 10.589735 9.789817 7.559288 6.562006 6.185596 31 C 14.282481 13.504305 11.238009 10.244412 9.870491 32 H 1.080344 3.137247 4.463871 4.874699 5.396122 33 H 3.152567 1.080367 2.872637 4.071178 4.444128 34 H 5.140147 5.498981 4.171109 2.766753 2.224460 35 H 7.335187 6.905255 6.325663 5.357362 3.799884 36 H 5.941482 4.880471 2.758627 2.181823 2.210453 37 H 9.280182 9.329317 7.023681 5.723082 5.842968 38 H 11.212134 10.988939 8.597600 7.384286 7.353596 39 H 13.429303 13.006013 10.618704 9.477069 9.300867 40 H 12.384492 11.373797 9.273113 8.416235 7.922902 41 H 9.912771 8.976176 6.844181 5.936584 5.481702 42 H 4.144965 2.665425 1.087058 2.177443 2.910829 43 H 3.901383 3.166771 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734205 4.061910 3.636027 2.650330 22 C 3.089259 4.138371 4.658961 4.589432 3.875579 23 C 4.716448 5.575397 6.319411 6.622361 6.135455 24 C 4.823249 5.569175 6.005666 6.185541 5.771774 25 C 6.079821 6.651033 6.899522 7.103587 6.838614 26 C 7.148245 7.703421 8.065882 8.383586 8.141349 27 C 8.356221 8.808327 9.037727 9.355435 9.204823 28 C 8.637587 8.994348 8.998035 9.221604 9.153055 29 C 7.788325 8.122625 7.979089 8.084410 8.025654 30 C 6.477091 6.911276 6.863616 6.943092 6.785700 31 C 10.003818 10.288827 10.209263 10.437065 10.436860 32 H 5.549816 6.165047 6.837396 6.435402 5.622481 33 H 5.552824 6.155689 6.029557 4.912442 3.901326 34 H 1.082984 2.110058 3.400788 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390091 4.380183 3.704264 2.727363 37 H 5.537899 6.339844 7.173454 7.582868 7.140235 38 H 7.196036 7.822494 8.368553 8.753669 8.450877 39 H 9.216548 9.667593 9.969147 10.347044 10.199079 40 H 8.287893 8.536636 8.212601 8.232536 8.247272 41 H 5.932854 6.345692 6.148097 6.087663 5.926960 42 H 4.315276 5.254618 5.273158 4.257596 2.956526 43 H 4.670775 5.865170 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100103 4.722880 3.020653 2.507197 1.401372 27 C 7.285082 5.974878 4.404462 3.778442 2.422091 28 C 7.450748 6.306169 5.207406 4.267470 2.792394 29 C 6.488833 5.518163 4.955092 3.765075 2.422231 30 C 5.126987 4.131844 3.774121 2.485890 1.400732 31 C 8.831638 7.726844 6.621224 5.705453 4.230389 32 H 6.299053 7.326565 9.052297 9.464433 10.893420 33 H 5.004857 6.456659 8.791254 8.601190 9.775381 34 H 2.959509 3.056497 4.259528 4.668608 6.013121 35 H 4.878545 5.282709 6.697718 6.297098 7.005739 36 H 1.085497 2.132420 4.487383 3.914004 4.948100 37 H 4.931590 3.482931 1.080121 2.212839 2.945390 38 H 6.296647 4.842513 2.719420 2.734976 2.162685 39 H 8.230242 6.869652 5.065787 4.654202 3.406303 40 H 6.950426 6.155825 5.898592 4.635086 3.406621 41 H 4.470083 3.733634 4.042118 2.677024 2.147235 42 H 2.751390 4.143559 6.477287 6.201083 7.347400 43 H 3.086804 4.116132 6.092355 6.138927 7.417100 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916731 13.236447 13.617330 12.743337 11.368022 33 H 11.057301 12.179702 12.161526 11.017371 9.768137 34 H 6.935342 8.214632 8.668408 7.962396 6.634514 35 H 8.117162 8.972865 8.855321 7.858198 6.869921 36 H 6.270209 7.334677 7.315591 6.227806 4.936449 37 H 2.909431 4.244466 5.282985 5.313713 4.315781 38 H 1.084509 2.132991 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611492 9.726654 9.747602 8.659287 7.390419 43 H 8.515190 9.731339 9.979205 9.069526 7.753442 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064679 5.530122 6.128883 0.000000 35 H 9.980341 7.868224 7.020509 4.186041 0.000000 36 H 8.634864 6.864892 4.859382 3.970499 5.126504 37 H 6.625209 9.746626 9.768517 4.953103 7.493749 38 H 4.586470 11.771450 11.271175 6.822324 8.481265 39 H 2.674091 14.050150 13.159916 8.994229 9.885444 40 H 2.674128 13.217752 11.199182 8.582295 8.028548 41 H 4.600057 10.739609 8.883806 6.241389 6.196159 42 H 11.056246 5.194190 2.568072 4.799455 6.245798 43 H 11.341536 4.809063 3.515606 4.756479 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621924 2.243522 0.000000 39 H 8.334990 4.695121 2.459680 0.000000 40 H 6.548351 6.336468 4.959114 4.301788 0.000000 41 H 4.130504 4.790704 4.296396 4.958222 2.482534 42 H 2.486070 7.483303 8.843275 10.695863 8.924311 43 H 3.240740 6.969166 8.547983 10.602283 9.506793 41 42 43 41 H 0.000000 42 H 6.570636 0.000000 43 H 7.122782 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276213 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471378328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2655 607. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000158 -0.000000258 -0.000001101 2 9 0.000000179 0.000001561 0.000000072 3 9 0.000000265 0.000001324 0.000000957 4 8 -0.000000055 0.000000884 -0.000000869 5 1 0.000000014 0.000001315 -0.000001003 6 7 0.000000176 0.000002622 0.000000052 7 7 0.000000067 0.000001937 -0.000000655 8 7 0.000000066 0.000001694 -0.000000129 9 7 -0.000000090 -0.000000747 0.000000136 10 7 -0.000000146 -0.000003864 0.000000750 11 6 0.000000121 0.000002547 -0.000000524 12 6 0.000000145 0.000002066 0.000000213 13 6 0.000000062 0.000000988 -0.000000138 14 6 0.000000051 0.000000740 -0.000000306 15 6 0.000000187 0.000000879 0.000000277 16 6 -0.000000026 0.000001095 -0.000000072 17 6 -0.000000003 0.000001420 0.000000263 18 6 0.000000309 0.000001348 0.000000951 19 6 0.000000096 0.000001109 0.000001203 20 6 0.000000009 0.000001357 0.000000816 21 6 0.000000049 0.000000277 -0.000000041 22 6 -0.000000098 -0.000000190 -0.000000241 23 6 -0.000000135 -0.000000780 -0.000000976 24 6 -0.000000062 -0.000001071 -0.000000455 25 6 -0.000000128 -0.000001702 -0.000000173 26 6 -0.000000113 -0.000002089 -0.000000618 27 6 -0.000000194 -0.000002819 -0.000000332 28 6 -0.000000122 -0.000002845 0.000000252 29 6 -0.000000033 -0.000002304 0.000000580 30 6 -0.000000109 -0.000001914 0.000000409 31 6 -0.000000237 -0.000003274 0.000000801 32 1 0.000000119 0.000002923 -0.000000828 33 1 0.000000168 0.000001916 0.000000679 34 1 0.000000017 0.000000995 -0.000000547 35 1 0.000000180 0.000001184 0.000001236 36 1 0.000000063 0.000000063 0.000000424 37 1 -0.000000173 -0.000001034 -0.000001387 38 1 -0.000000194 -0.000001992 -0.000001005 39 1 -0.000000225 -0.000002994 -0.000000561 40 1 -0.000000071 -0.000002478 0.000001211 41 1 -0.000000057 -0.000001509 0.000000771 42 1 0.000000082 0.000000853 0.000000357 43 1 0.000000005 0.000000765 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003864 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000047 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 43 44 46 53 DE= -3.64D-12 DEPred=-5.48D-12 R= 6.64D-01 Trust test= 6.64D-01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00003 0.00171 0.00215 0.00485 0.00774 Eigenvalues --- 0.00876 0.01340 0.01478 0.01632 0.01769 Eigenvalues --- 0.01798 0.01880 0.01896 0.02035 0.02056 Eigenvalues --- 0.02086 0.02099 0.02144 0.02159 0.02182 Eigenvalues --- 0.02187 0.02205 0.02218 0.02236 0.02346 Eigenvalues --- 0.02414 0.02469 0.02509 0.02575 0.02598 Eigenvalues --- 0.02867 0.03193 0.04339 0.05098 0.05604 Eigenvalues --- 0.05797 0.05875 0.06675 0.06722 0.07342 Eigenvalues --- 0.07631 0.08359 0.09061 0.09699 0.11954 Eigenvalues --- 0.12228 0.13050 0.14790 0.15748 0.15876 Eigenvalues --- 0.15999 0.16000 0.16007 0.16022 0.16074 Eigenvalues --- 0.16197 0.17120 0.18102 0.19149 0.20477 Eigenvalues --- 0.21811 0.22057 0.22538 0.22841 0.23797 Eigenvalues --- 0.23875 0.24309 0.24380 0.24553 0.24976 Eigenvalues --- 0.25317 0.25444 0.26110 0.27338 0.28553 Eigenvalues --- 0.29100 0.29613 0.30519 0.32220 0.32554 Eigenvalues --- 0.32954 0.33519 0.34326 0.34809 0.34957 Eigenvalues --- 0.35013 0.35279 0.35303 0.35383 0.35426 Eigenvalues --- 0.35450 0.35489 0.35571 0.35715 0.35949 Eigenvalues --- 0.36089 0.36488 0.39072 0.40027 0.42062 Eigenvalues --- 0.42526 0.43964 0.45471 0.45779 0.46439 Eigenvalues --- 0.46516 0.47719 0.47846 0.49261 0.49968 Eigenvalues --- 0.50986 0.51343 0.51715 0.52236 0.53829 Eigenvalues --- 0.55036 0.56069 0.56597 0.58953 0.60923 Eigenvalues --- 0.64360 0.69626 1.29472 Eigenvalue 1 is 3.02D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.46993 0.46358 0.45130 0.44496 -0.11256 D78 D75 D77 D25 D24 1 -0.11091 -0.10999 -0.10834 -0.09726 -0.09631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.25801360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47742 0.52258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 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1.79475 0.00000 -0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 -0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 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-0.00000 -0.00000 2.65368 D73 2.74442 -0.00000 0.00000 -0.00000 -0.00000 2.74442 D74 -0.25261 -0.00000 0.00000 -0.00000 0.00000 -0.25261 D75 -0.11642 0.00000 -0.00000 -0.00001 -0.00001 -0.11643 D76 3.01199 -0.00000 -0.00000 -0.00001 -0.00001 3.01198 D77 1.20289 0.00000 -0.00000 -0.00001 -0.00001 1.20288 D78 -1.95188 -0.00000 -0.00000 -0.00001 -0.00001 -1.95189 D79 -2.73323 0.00000 -0.00000 -0.00001 -0.00001 -2.73324 D80 0.39518 -0.00000 -0.00000 -0.00001 -0.00001 0.39518 D81 0.00874 -0.00000 0.00000 0.00000 0.00000 0.00874 D82 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D83 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13051 D84 0.00444 0.00000 0.00000 -0.00000 0.00000 0.00444 D85 -3.04494 0.00000 0.00000 -0.00001 -0.00000 -3.04494 D86 0.09787 0.00000 0.00000 -0.00001 -0.00000 0.09787 D87 0.10358 0.00000 0.00001 -0.00001 -0.00000 0.10358 D88 -3.03679 0.00000 0.00000 -0.00001 -0.00000 -3.03679 D89 -3.13468 -0.00000 0.00000 -0.00000 -0.00000 -3.13468 D90 0.01367 -0.00000 0.00000 -0.00000 -0.00000 0.01367 D91 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D92 -3.12914 0.00000 0.00000 -0.00000 0.00000 -3.12914 D93 3.13594 0.00000 -0.00000 0.00000 0.00000 3.13594 D94 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D96 3.13836 0.00000 -0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 -0.00000 0.00000 -0.00000 -0.00291 D98 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13202 -0.00000 -0.00000 0.00000 -0.00000 3.13202 D100 -0.00632 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D101 -0.00117 -0.00000 -0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D103 3.13719 -0.00000 -0.00000 0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 0.00000 0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.844232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636700 5.304956 7.292561 2 9 0 -1.112298 7.929079 3.839504 3 9 0 3.889975 9.619451 3.879547 4 8 0 3.111825 5.625457 4.902885 5 1 0 3.255919 5.387750 3.965285 6 7 0 5.261739 7.451452 0.951960 7 7 0 4.353236 6.048844 2.459994 8 7 0 4.952831 7.085622 3.083806 9 7 0 2.052613 7.543066 8.479016 10 7 0 -0.385613 9.409236 15.450081 11 6 0 4.561726 6.314266 1.182982 12 6 0 5.485971 7.911029 2.171201 13 6 0 4.938213 7.172728 4.536017 14 6 0 3.537370 6.927697 5.062588 15 6 0 2.418959 8.007018 4.925712 16 6 0 1.062347 7.513042 4.591892 17 6 0 0.117084 8.365673 4.152899 18 6 0 0.347586 9.796794 4.257115 19 6 0 1.635774 10.182312 4.202997 20 6 0 2.660548 9.346075 4.363877 21 6 0 3.072375 7.578964 6.295708 22 6 0 2.291674 6.919495 7.363171 23 6 0 1.000601 5.525923 8.868856 24 6 0 1.320288 6.766182 9.349987 25 6 0 0.952458 7.318227 10.667608 26 6 0 0.309246 6.531037 11.632208 27 6 0 -0.038246 7.064007 12.863149 28 6 0 0.260216 8.402461 13.146056 29 6 0 0.906410 9.198354 12.194109 30 6 0 1.248205 8.654720 10.964878 31 6 0 -0.097543 8.960118 14.422323 32 1 0 4.195838 5.665576 0.400378 33 1 0 6.012100 8.815919 2.438700 34 1 0 0.832043 6.462242 4.716930 35 1 0 -0.482215 10.433471 4.558800 36 1 0 3.700033 8.372137 6.689697 37 1 0 0.432867 4.739092 9.343445 38 1 0 0.081027 5.490697 11.427837 39 1 0 -0.535447 6.451413 13.606601 40 1 0 1.135482 10.233712 12.420182 41 1 0 1.748202 9.261600 10.219602 42 1 0 5.324488 8.148014 4.821155 43 1 0 5.582390 6.391092 4.947700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134844 0.000000 3 F 5.944811 5.280313 0.000000 4 O 2.826529 4.927543 4.195799 0.000000 5 H 3.701282 5.055245 4.279798 0.977938 0.000000 6 N 7.612593 7.013871 3.892649 4.854503 4.166811 7 N 5.593446 5.942256 3.870268 2.772738 1.976627 8 N 5.646336 6.169951 2.860621 2.971604 2.557203 9 N 2.567060 5.629454 5.370512 4.193789 5.144619 10 N 9.353075 11.727082 12.337022 11.738501 12.701719 11 C 6.848462 6.469875 4.318212 4.051463 3.210105 12 C 6.916417 6.805933 2.895575 4.280480 3.815601 13 C 4.689040 6.137254 2.741570 2.421639 2.518332 14 C 3.349419 4.911020 2.961327 1.379283 1.911733 15 C 3.676281 3.695362 2.420391 2.480407 2.912642 16 C 3.535412 2.338431 3.597203 2.803579 3.117893 17 C 4.640549 1.341720 3.985146 4.127922 4.330762 18 C 5.572464 2.407078 3.566865 5.045601 5.289918 19 C 5.773561 3.572266 2.345816 4.840816 5.066478 20 C 5.094712 4.064138 1.349371 3.786447 4.022646 21 C 2.868099 4.864875 3.266480 2.399522 3.204057 22 C 1.743764 5.002251 4.688279 2.898308 3.849888 23 C 1.714104 5.961031 7.070973 4.494007 5.399125 24 C 2.543285 6.134756 6.683573 4.928242 5.885724 25 C 3.989034 7.159565 7.746122 6.384385 7.345326 26 C 4.700846 8.043728 9.080951 7.345632 8.292870 27 C 6.077101 9.128424 10.132439 8.680909 9.635006 28 C 6.764070 9.419119 10.026185 9.153867 10.116782 29 C 6.302146 8.688249 8.843694 8.413762 9.367734 30 C 4.985756 7.541186 7.623094 7.028319 7.981122 31 C 8.197641 10.681237 11.290932 10.584881 11.548037 32 H 7.360802 6.717689 5.275537 4.631335 3.697187 33 H 7.418285 7.314765 2.687958 4.966171 4.656108 34 H 2.936096 2.588813 4.474385 2.435610 2.755844 35 H 6.185864 2.680741 4.498896 6.012697 6.307552 36 H 3.745449 5.610565 3.080392 3.329105 4.065246 37 H 2.444493 6.546520 8.100845 5.261277 6.108600 38 H 4.422119 8.059314 9.409111 7.195756 8.110501 39 H 6.774931 9.895071 11.146138 9.473091 10.414451 40 H 7.129962 9.164709 8.994831 9.036133 9.973208 41 H 4.922910 7.117846 6.701608 6.583957 7.509754 42 H 5.271680 6.514890 2.260437 3.356464 3.553949 43 H 4.716623 6.957899 3.798357 2.586870 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183121 6.614696 6.142378 0.000000 10 N 15.681869 14.229944 13.668318 7.617302 0.000000 11 C 1.355206 1.320861 2.088321 7.812664 15.414445 12 C 1.322135 2.198687 1.341038 7.191098 14.596191 13 C 3.609407 2.432116 1.454894 4.900111 12.347546 14 C 4.488322 2.865575 2.438042 3.775601 11.377515 15 C 4.917393 3.695354 3.265286 3.602143 10.981539 16 C 5.557678 4.185549 4.194386 4.011392 11.117213 17 C 6.127746 5.116503 5.115264 4.810223 11.356411 18 C 6.369739 5.772522 5.471324 5.080439 11.223648 19 C 5.583409 5.244828 4.673857 5.042194 11.453409 20 C 4.690092 4.166737 3.464504 4.533740 11.497261 21 C 5.776264 4.323723 3.754440 2.409987 9.955406 22 C 7.085753 5.389733 5.042055 1.300424 8.874953 23 C 9.194683 7.251698 7.177714 2.308153 7.766225 24 C 9.302230 7.562100 7.249995 1.377838 6.863453 25 C 10.629274 8.974495 8.577362 2.459843 5.388395 26 C 11.808558 10.035731 9.744004 3.742479 4.831461 27 C 13.042867 11.337606 10.979384 4.880759 3.508986 28 C 13.214220 11.682647 11.180499 5.072721 2.596002 29 C 12.182219 10.795973 10.189935 4.225597 3.509295 30 C 10.854254 9.421511 8.848594 2.839429 4.832774 31 C 14.575618 13.091305 12.553165 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566375 16.170907 33 H 2.152953 3.226296 2.128882 7.333697 14.511333 34 H 5.897096 4.202792 4.476224 4.100154 11.196785 35 H 7.409098 6.856496 6.551597 5.490710 10.939763 36 H 6.017326 4.869780 4.028284 2.569633 9.721749 37 H 10.054449 8.029113 8.069657 3.351579 7.731181 38 H 11.850247 9.949147 9.792911 4.098159 5.634816 39 H 13.955192 12.178183 11.884974 5.846527 3.488494 40 H 12.501483 11.272640 10.566481 4.859372 3.489095 41 H 10.075255 8.793153 8.119366 2.464887 5.650918 42 H 3.931896 3.305288 2.070069 4.944804 12.131365 43 H 4.146459 2.795825 2.086341 5.124116 12.450954 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059180 3.622721 1.516470 0.000000 15 C 4.633021 4.123483 2.682265 1.560292 0.000000 16 C 5.030246 5.058319 3.891179 2.586488 1.481838 17 C 5.725689 5.740973 4.981283 3.820165 2.454486 18 C 6.271943 5.857486 5.295032 4.365229 2.817961 19 C 5.713446 4.910289 4.480469 3.866198 2.422313 20 C 4.787947 3.853596 3.152908 2.665627 1.472107 21 C 5.473354 4.790332 2.596709 1.470019 1.577045 22 C 6.611669 6.176020 3.880863 2.616201 2.672099 23 C 8.507394 8.406298 6.081961 4.784123 4.869903 24 C 8.798358 8.378458 6.035641 4.829423 4.724506 25 C 10.197690 9.648476 7.314631 6.184701 5.966107 26 C 11.283479 10.872604 8.496766 7.330623 7.183766 27 C 12.575697 12.064501 9.701448 8.582095 8.362418 28 C 12.883271 12.165420 9.875660 8.846305 8.508266 29 C 11.955091 11.094515 8.888474 7.933248 7.519088 30 C 10.589742 9.789816 7.559280 6.562005 6.185605 31 C 14.282488 13.504303 11.238000 10.244411 9.870501 32 H 1.080343 3.137247 4.463870 4.874703 5.396137 33 H 3.152567 1.080367 2.872638 4.071175 4.444121 34 H 5.140157 5.498978 4.171109 2.766752 2.224460 35 H 7.335212 6.905259 6.325663 5.357361 3.799883 36 H 5.941486 4.880472 2.758625 2.181823 2.210454 37 H 9.280184 9.329316 7.023682 5.723082 5.842968 38 H 11.212136 10.988937 8.597597 7.384285 7.353600 39 H 13.429306 13.006011 10.618698 9.477069 9.300873 40 H 12.384501 11.373795 9.273103 8.416234 7.922914 41 H 9.912780 8.976175 6.844173 5.936583 5.481712 42 H 4.144965 2.665426 1.087058 2.177443 2.910827 43 H 3.901379 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635820 3.734205 4.061909 3.636025 2.650330 22 C 3.089261 4.138371 4.658960 4.589431 3.875580 23 C 4.716448 5.575395 6.319409 6.622360 6.135456 24 C 4.823257 5.569183 6.005673 6.185546 5.771779 25 C 6.079832 6.651047 6.899536 7.103598 6.838623 26 C 7.148255 7.703433 8.065894 8.383595 8.141357 27 C 8.356234 8.808344 9.037744 9.355448 9.204833 28 C 8.637604 8.994371 8.998059 9.221623 9.153068 29 C 7.788344 8.122651 7.979116 8.084431 8.025668 30 C 6.477108 6.911298 6.863638 6.943111 6.785712 31 C 10.003837 10.288853 10.209291 10.437086 10.436875 32 H 5.549836 6.165076 6.837428 6.435428 5.622500 33 H 5.552817 6.155681 6.029549 4.912433 3.901317 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477962 4.390092 4.380183 3.704265 2.727365 37 H 5.537898 6.339841 7.173450 7.582865 7.140235 38 H 7.196042 7.822501 8.368559 8.753674 8.450881 39 H 9.216560 9.667609 9.969163 10.347056 10.199087 40 H 8.287914 8.536667 8.212633 8.232561 8.247289 41 H 5.932873 6.345717 6.148123 6.087684 5.926974 42 H 4.315275 5.254616 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100103 4.722880 3.020653 2.507196 1.401372 27 C 7.285082 5.974878 4.404462 3.778442 2.422091 28 C 7.450747 6.306169 5.207407 4.267470 2.792394 29 C 6.488833 5.518163 4.955092 3.765075 2.422231 30 C 5.126986 4.131843 3.774121 2.485890 1.400732 31 C 8.831637 7.726844 6.621225 5.705453 4.230389 32 H 6.299059 7.326570 9.052301 9.464439 10.893428 33 H 5.004853 6.456656 8.791251 8.601186 9.775376 34 H 2.959509 3.056500 4.259530 4.668616 6.013134 35 H 4.878542 5.282706 6.697713 6.297103 7.005753 36 H 1.085497 2.132419 4.487382 3.914002 4.948097 37 H 4.931590 3.482931 1.080121 2.212838 2.945390 38 H 6.296647 4.842513 2.719420 2.734976 2.162685 39 H 8.230243 6.869652 5.065787 4.654202 3.406304 40 H 6.950425 6.155824 5.898592 4.635086 3.406621 41 H 4.470083 3.733634 4.042117 2.677024 2.147235 42 H 2.751389 4.143557 6.477287 6.201080 7.347395 43 H 3.086801 4.116129 6.092353 6.138919 7.417088 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916737 13.236455 13.617340 12.743349 11.368033 33 H 11.057297 12.179697 12.161520 11.017365 9.768131 34 H 6.935353 8.214646 8.668425 7.962415 6.634531 35 H 8.117174 8.972882 8.855347 7.858228 6.869945 36 H 6.270207 7.334674 7.315587 6.227801 4.936444 37 H 2.909431 4.244466 5.282985 5.313713 4.315781 38 H 1.084509 2.132990 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408779 3.874878 40 H 3.874709 3.408943 2.155566 1.084227 2.150310 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611487 9.726647 9.747593 8.659277 7.390410 43 H 8.515179 9.731325 9.979187 9.069506 7.753425 31 32 33 34 35 31 C 0.000000 32 H 15.030038 0.000000 33 H 13.451979 4.168720 0.000000 34 H 10.064699 5.530136 6.128875 0.000000 35 H 9.980372 7.868257 7.020500 4.186041 0.000000 36 H 8.634859 6.864898 4.859380 3.970500 5.126502 37 H 6.625209 9.746629 9.768514 4.953104 7.493742 38 H 4.586470 11.771453 11.271172 6.822331 8.481269 39 H 2.674091 14.050157 13.159911 8.994242 9.885460 40 H 2.674128 13.217765 11.199175 8.582316 8.028585 41 H 4.600057 10.739622 8.883800 6.241407 6.196187 42 H 11.056236 5.194191 2.568073 4.799453 6.245794 43 H 11.341516 4.809058 3.515611 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621923 2.243522 0.000000 39 H 8.334988 4.695122 2.459679 0.000000 40 H 6.548346 6.336468 4.959114 4.301788 0.000000 41 H 4.130498 4.790704 4.296396 4.958222 2.482534 42 H 2.486069 7.483303 8.843273 10.695857 8.924299 43 H 3.240735 6.969166 8.547975 10.602269 9.506771 41 42 43 41 H 0.000000 42 H 6.570626 0.000000 43 H 7.122764 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276205 0.0637679 0.0618813 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2463354138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000019 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2771 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3263 3171. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000003 0.000000006 -0.000001085 2 9 -0.000000046 0.000001506 0.000000024 3 9 0.000000032 0.000001323 0.000001044 4 8 -0.000000011 0.000000920 -0.000000796 5 1 -0.000000020 0.000001293 -0.000001117 6 7 0.000000058 0.000002494 0.000000137 7 7 0.000000026 0.000002027 -0.000000583 8 7 0.000000101 0.000001550 -0.000000227 9 7 -0.000000067 -0.000000753 -0.000000078 10 7 -0.000000182 -0.000003890 0.000000698 11 6 0.000000134 0.000002579 -0.000000688 12 6 0.000000215 0.000002154 0.000000436 13 6 0.000000008 0.000000986 -0.000000083 14 6 0.000000102 0.000000862 -0.000000250 15 6 -0.000000138 0.000000992 0.000000056 16 6 0.000000144 0.000001009 -0.000000048 17 6 0.000000342 0.000001507 0.000000390 18 6 0.000000050 0.000001103 0.000000960 19 6 0.000000268 0.000001384 0.000001228 20 6 0.000000317 0.000001047 0.000000735 21 6 0.000000019 0.000000181 0.000000230 22 6 0.000000004 -0.000000332 -0.000000439 23 6 -0.000000142 -0.000000854 -0.000000903 24 6 -0.000000111 -0.000001086 -0.000000425 25 6 -0.000000098 -0.000001663 -0.000000117 26 6 -0.000000192 -0.000002044 -0.000000476 27 6 -0.000000135 -0.000002591 -0.000000368 28 6 -0.000000160 -0.000002820 0.000000319 29 6 -0.000000154 -0.000002491 0.000000798 30 6 -0.000000073 -0.000001853 0.000000466 31 6 -0.000000121 -0.000003325 0.000000583 32 1 0.000000094 0.000002925 -0.000000864 33 1 0.000000183 0.000001930 0.000000636 34 1 0.000000004 0.000001121 -0.000000563 35 1 0.000000169 0.000001261 0.000001223 36 1 0.000000011 0.000000074 0.000000359 37 1 -0.000000211 -0.000001090 -0.000001362 38 1 -0.000000224 -0.000002056 -0.000001061 39 1 -0.000000246 -0.000002986 -0.000000605 40 1 -0.000000053 -0.000002501 0.000001188 41 1 -0.000000024 -0.000001504 0.000000752 42 1 0.000000093 0.000000852 0.000000329 43 1 0.000000034 0.000000752 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003890 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000043 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 23 24 25 26 27 28 29 30 43 44 46 54 DE= -2.05D-11 DEPred=-1.84D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00014 0.00124 0.00205 0.00442 0.00833 Eigenvalues --- 0.00925 0.01396 0.01475 0.01549 0.01785 Eigenvalues --- 0.01797 0.01889 0.01912 0.01980 0.02083 Eigenvalues --- 0.02098 0.02112 0.02144 0.02159 0.02181 Eigenvalues --- 0.02188 0.02205 0.02219 0.02232 0.02339 Eigenvalues --- 0.02431 0.02467 0.02515 0.02576 0.02606 Eigenvalues --- 0.02829 0.03210 0.04221 0.05158 0.05522 Eigenvalues --- 0.05698 0.05905 0.06563 0.06719 0.07343 Eigenvalues --- 0.07953 0.08161 0.09078 0.09645 0.11361 Eigenvalues --- 0.12935 0.13527 0.14630 0.15641 0.15882 Eigenvalues --- 0.15990 0.16000 0.16005 0.16019 0.16062 Eigenvalues --- 0.16221 0.17087 0.18062 0.18673 0.20567 Eigenvalues --- 0.21397 0.21944 0.22652 0.23036 0.23587 Eigenvalues --- 0.23909 0.24198 0.24458 0.24663 0.25056 Eigenvalues --- 0.25252 0.25788 0.26112 0.27601 0.28008 Eigenvalues --- 0.29037 0.29594 0.30399 0.31904 0.32679 Eigenvalues --- 0.32978 0.33512 0.34241 0.34532 0.34970 Eigenvalues --- 0.35007 0.35273 0.35295 0.35337 0.35412 Eigenvalues --- 0.35435 0.35457 0.35577 0.35703 0.35944 Eigenvalues --- 0.36097 0.36102 0.38533 0.40204 0.42087 Eigenvalues --- 0.42320 0.42529 0.45500 0.45789 0.46532 Eigenvalues --- 0.46724 0.47543 0.47808 0.49186 0.49853 Eigenvalues --- 0.50751 0.50998 0.51676 0.52308 0.53672 Eigenvalues --- 0.55075 0.55097 0.56610 0.58902 0.60758 Eigenvalues --- 0.64177 0.68557 1.29683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.23427412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88620 0.11380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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0.00000 2.51791 R32 2.79262 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 -0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 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2.65369 D73 2.74442 0.00000 0.00000 0.00000 0.00000 2.74442 D74 -0.25261 -0.00000 -0.00000 -0.00000 -0.00000 -0.25261 D75 -0.11643 0.00000 0.00000 0.00001 0.00001 -0.11642 D76 3.01198 0.00000 0.00000 0.00001 0.00001 3.01199 D77 1.20288 0.00000 0.00000 0.00001 0.00001 1.20289 D78 -1.95189 0.00000 0.00000 0.00001 0.00001 -1.95188 D79 -2.73324 0.00000 0.00000 0.00001 0.00001 -2.73323 D80 0.39518 0.00000 0.00000 0.00001 0.00001 0.39518 D81 0.00874 -0.00000 -0.00000 -0.00000 -0.00000 0.00874 D82 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D84 0.00444 -0.00000 -0.00000 -0.00000 -0.00000 0.00444 D85 -3.04494 -0.00000 0.00000 0.00000 0.00000 -3.04494 D86 0.09787 -0.00000 0.00000 0.00000 0.00000 0.09787 D87 0.10358 -0.00000 0.00000 0.00000 0.00000 0.10358 D88 -3.03679 0.00000 0.00000 0.00000 0.00000 -3.03679 D89 -3.13468 0.00000 0.00000 0.00000 0.00000 -3.13468 D90 0.01367 0.00000 0.00000 0.00000 0.00000 0.01367 D91 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D92 -3.12914 -0.00000 -0.00000 0.00000 0.00000 -3.12914 D93 3.13594 -0.00000 -0.00000 -0.00000 -0.00000 3.13594 D94 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D100 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 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 0.000017 0.000004 NO Predicted change in Energy=-5.248098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636724 5.304945 7.292570 2 9 0 -1.112293 7.929086 3.839523 3 9 0 3.889986 9.619447 3.879560 4 8 0 3.111829 5.625451 4.902885 5 1 0 3.255911 5.387749 3.965282 6 7 0 5.261719 7.451464 0.951953 7 7 0 4.353213 6.048854 2.459983 8 7 0 4.952825 7.085620 3.083799 9 7 0 2.052622 7.543061 8.479018 10 7 0 -0.385649 9.409251 15.450062 11 6 0 4.561695 6.314284 1.182972 12 6 0 5.485967 7.911028 2.171196 13 6 0 4.938218 7.172718 4.536010 14 6 0 3.537377 6.927690 5.062589 15 6 0 2.418968 8.007013 4.925718 16 6 0 1.062354 7.513042 4.591902 17 6 0 0.117093 8.365676 4.152914 18 6 0 0.347598 9.796796 4.257131 19 6 0 1.635787 10.182313 4.203012 20 6 0 2.660558 9.346071 4.363888 21 6 0 3.072389 7.578956 6.295712 22 6 0 2.291689 6.919487 7.363175 23 6 0 1.000621 5.525914 8.868863 24 6 0 1.320300 6.766177 9.349989 25 6 0 0.952462 7.318226 10.667607 26 6 0 0.309253 6.531036 11.632209 27 6 0 -0.038249 7.064009 12.863146 28 6 0 0.260200 8.402468 13.146046 29 6 0 0.906391 9.198361 12.194097 30 6 0 1.248195 8.654724 10.964871 31 6 0 -0.097570 8.960129 14.422308 32 1 0 4.195792 5.665605 0.400366 33 1 0 6.012109 8.815910 2.438697 34 1 0 0.832048 6.462243 4.716941 35 1 0 -0.482202 10.433475 4.558816 36 1 0 3.700048 8.372128 6.689699 37 1 0 0.432889 4.739082 9.343454 38 1 0 0.081044 5.490693 11.427843 39 1 0 -0.535446 6.451415 13.606599 40 1 0 1.135452 10.233723 12.420165 41 1 0 1.748189 9.261605 10.219593 42 1 0 5.324500 8.148001 4.821150 43 1 0 5.582394 6.391077 4.947685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134856 0.000000 3 F 5.944810 5.280314 0.000000 4 O 2.826527 4.927543 4.195799 0.000000 5 H 3.701279 5.055236 4.279798 0.977937 0.000000 6 N 7.612593 7.013859 3.892645 4.854505 4.166815 7 N 5.593444 5.942235 3.870260 2.772738 1.976628 8 N 5.646334 6.169944 2.860619 2.971605 2.557206 9 N 2.567059 5.629442 5.370503 4.193789 5.144617 10 N 9.353074 11.727042 12.337008 11.738502 12.701717 11 C 6.848461 6.469852 4.318203 4.051464 3.210108 12 C 6.916417 6.805930 2.895576 4.280482 3.815605 13 C 4.689037 6.137253 2.741569 2.421638 2.518334 14 C 3.349418 4.911020 2.961326 1.379283 1.911733 15 C 3.676285 3.695361 2.420389 2.480406 2.912637 16 C 3.535421 2.338431 3.597204 2.803579 3.117886 17 C 4.640560 1.341721 3.985146 4.127921 4.330754 18 C 5.572474 2.407077 3.566865 5.045601 5.289911 19 C 5.773569 3.572268 2.345816 4.840817 5.066474 20 C 5.094715 4.064137 1.349370 3.786446 4.022642 21 C 2.868098 4.864876 3.266476 2.399521 3.204056 22 C 1.743763 5.002251 4.688275 2.898307 3.849886 23 C 1.714104 5.961032 7.070968 4.494005 5.399123 24 C 2.543285 6.134746 6.683565 4.928242 5.885722 25 C 3.989034 7.159546 7.746112 6.384385 7.345323 26 C 4.700845 8.043712 9.080942 7.345632 8.292868 27 C 6.077101 9.128401 10.132429 8.680909 9.635004 28 C 6.764070 9.419087 10.026173 9.153868 10.116780 29 C 6.302147 8.688214 8.843681 8.413764 9.367732 30 C 4.985756 7.541156 7.623082 7.028320 7.981120 31 C 8.197640 10.681201 11.290919 10.584882 11.548035 32 H 7.360801 6.717657 5.275526 4.631336 3.697190 33 H 7.418285 7.314771 2.687966 4.966173 4.656112 34 H 2.936105 2.588813 4.474386 2.435610 2.755837 35 H 6.185877 2.680739 4.498895 6.012698 6.307545 36 H 3.745448 5.610563 3.080384 3.329105 4.065246 37 H 2.444493 6.546524 8.100841 5.261276 6.108597 38 H 4.422118 8.059306 9.409104 7.195755 8.110499 39 H 6.774930 9.895051 11.146128 9.473091 10.414449 40 H 7.129962 9.164667 8.994817 9.036134 9.973207 41 H 4.922911 7.117813 6.701595 6.583958 7.509753 42 H 5.271677 6.514892 2.260438 3.356464 3.553950 43 H 4.716618 6.957897 3.798357 2.586867 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183117 6.614692 6.142379 0.000000 10 N 15.681864 14.229942 13.668322 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414438 12 C 1.322135 2.198687 1.341038 7.191097 14.596193 13 C 3.609407 2.432116 1.454894 4.900115 12.347558 14 C 4.488321 2.865571 2.438041 3.775601 11.377517 15 C 4.917385 3.695340 3.265282 3.602138 10.981528 16 C 5.557669 4.185532 4.194381 4.011383 11.117192 17 C 6.127733 5.116482 5.115257 4.810212 11.356380 18 C 6.369723 5.772500 5.471316 5.080429 11.223616 19 C 5.583395 5.244811 4.673852 5.042185 11.453383 20 C 4.690082 4.166722 3.464499 4.533732 11.497245 21 C 5.776261 4.323718 3.754439 2.409987 9.955407 22 C 7.085750 5.389729 5.042054 1.300424 8.874954 23 C 9.194682 7.251695 7.177713 2.308152 7.766224 24 C 9.302227 7.562096 7.249995 1.377837 6.863453 25 C 10.629270 8.974492 8.577363 2.459843 5.388395 26 C 11.808555 10.035728 9.744005 3.742478 4.831461 27 C 13.042864 11.337604 10.979386 4.880759 3.508986 28 C 13.214216 11.682645 11.180502 5.072722 2.596002 29 C 12.182214 10.795970 10.189939 4.225599 3.509295 30 C 10.854249 9.421507 8.848597 2.839430 4.832774 31 C 14.575614 13.091303 12.553169 6.477199 1.158007 32 H 2.151683 2.100877 3.128954 8.566367 16.170895 33 H 2.152953 3.226296 2.128882 7.333700 14.511340 34 H 5.897091 4.202779 4.476222 4.100146 11.196765 35 H 7.409081 6.856474 6.551590 5.490702 10.939725 36 H 6.017322 4.869776 4.028283 2.569636 9.721755 37 H 10.054447 8.029111 8.069656 3.351579 7.731180 38 H 11.850244 9.949145 9.792912 4.098159 5.634816 39 H 13.955189 12.178181 11.884976 5.846527 3.488494 40 H 12.501477 11.272637 10.566486 4.859373 3.489094 41 H 10.075250 8.793149 8.119370 2.464888 5.650918 42 H 3.931895 3.305288 2.070069 4.944808 12.131378 43 H 4.146460 2.795830 2.086341 5.124126 12.450978 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622721 1.516470 0.000000 15 C 4.633008 4.123480 2.682265 1.560292 0.000000 16 C 5.030230 5.058316 3.891178 2.586488 1.481837 17 C 5.725666 5.740969 4.981282 3.820165 2.454485 18 C 6.271918 5.857481 5.295031 4.365229 2.817961 19 C 5.713425 4.910285 4.480469 3.866199 2.422314 20 C 4.787930 3.853593 3.152908 2.665626 1.472106 21 C 5.473348 4.790331 2.596710 1.470019 1.577047 22 C 6.611665 6.176020 3.880864 2.616200 2.672099 23 C 8.507391 8.406298 6.081961 4.784123 4.869903 24 C 8.798353 8.378457 6.035645 4.829423 4.724502 25 C 10.197684 9.648476 7.314637 6.184702 5.966101 26 C 11.283475 10.872604 8.496771 7.330623 7.183761 27 C 12.575692 12.064501 9.701455 8.582096 8.362412 28 C 12.883264 12.165422 9.875670 8.846306 8.508258 29 C 11.955084 11.094517 8.888485 7.933250 7.519078 30 C 10.589735 9.789817 7.559290 6.562007 6.185596 31 C 14.282481 13.504305 11.238011 10.244413 9.870492 32 H 1.080343 3.137247 4.463871 4.874699 5.396120 33 H 3.152567 1.080367 2.872637 4.071177 4.444125 34 H 5.140145 5.498978 4.171109 2.766753 2.224460 35 H 7.335186 6.905253 6.325663 5.357363 3.799884 36 H 5.941481 4.880470 2.758627 2.181823 2.210453 37 H 9.280182 9.329316 7.023681 5.723081 5.842968 38 H 11.212133 10.988937 8.597599 7.384285 7.353597 39 H 13.429302 13.006011 10.618703 9.477069 9.300868 40 H 12.384492 11.373797 9.273116 8.416236 7.922902 41 H 9.912771 8.976176 6.844184 5.936586 5.481702 42 H 4.144964 2.665424 1.087058 2.177443 2.910830 43 H 3.901383 3.166772 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442589 2.734027 2.358884 1.332418 0.000000 21 C 2.635821 3.734205 4.061910 3.636027 2.650330 22 C 3.089260 4.138371 4.658960 4.589431 3.875578 23 C 4.716448 5.575397 6.319410 6.622361 6.135454 24 C 4.823250 5.569174 6.005665 6.185539 5.771773 25 C 6.079821 6.651031 6.899520 7.103585 6.838613 26 C 7.148246 7.703420 8.065881 8.383585 8.141349 27 C 8.356221 8.808326 9.037726 9.355434 9.204823 28 C 8.637586 8.994346 8.998033 9.221602 9.153055 29 C 7.788324 8.122622 7.979086 8.084407 8.025653 30 C 6.477090 6.911273 6.863612 6.943089 6.785699 31 C 10.003817 10.288824 10.209261 10.437062 10.436860 32 H 5.549814 6.165046 6.837395 6.435402 5.622480 33 H 5.552822 6.155686 6.029554 4.912439 3.901323 34 H 1.082984 2.110058 3.400789 3.840448 3.432865 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477961 4.390090 4.380181 3.704262 2.727362 37 H 5.537899 6.339844 7.173453 7.582867 7.140234 38 H 7.196037 7.822495 8.368554 8.753669 8.450876 39 H 9.216549 9.667593 9.969147 10.347043 10.199078 40 H 8.287891 8.536633 8.212596 8.232532 8.247271 41 H 5.932853 6.345689 6.148093 6.087659 5.926959 42 H 4.315277 5.254618 5.273158 4.257597 2.956526 43 H 4.670776 5.865170 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100103 4.722880 3.020652 2.507196 1.401372 27 C 7.285082 5.974878 4.404461 3.778442 2.422091 28 C 7.450748 6.306169 5.207406 4.267470 2.792394 29 C 6.488834 5.518164 4.955092 3.765075 2.422231 30 C 5.126987 4.131844 3.774121 2.485890 1.400732 31 C 8.831638 7.726845 6.621224 5.705453 4.230389 32 H 6.299052 7.326564 9.052297 9.464432 10.893420 33 H 5.004855 6.456658 8.791252 8.601188 9.775379 34 H 2.959510 3.056499 4.259529 4.668609 6.013122 35 H 4.878545 5.282709 6.697718 6.297097 7.005738 36 H 1.085497 2.132420 4.487383 3.914004 4.948100 37 H 4.931590 3.482931 1.080121 2.212839 2.945390 38 H 6.296646 4.842512 2.719419 2.734975 2.162685 39 H 8.230242 6.869652 5.065786 4.654202 3.406304 40 H 6.950427 6.155826 5.898592 4.635086 3.406621 41 H 4.470084 3.733635 4.042118 2.677024 2.147235 42 H 2.751390 4.143559 6.477287 6.201084 7.347401 43 H 3.086804 4.116133 6.092355 6.138927 7.417101 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916730 13.236447 13.617329 12.743337 11.368022 33 H 11.057299 12.179701 12.161525 11.017371 9.768136 34 H 6.935343 8.214633 8.668408 7.962396 6.634514 35 H 8.117162 8.972864 8.855318 7.858194 6.869917 36 H 6.270209 7.334677 7.315592 6.227808 4.936450 37 H 2.909430 4.244465 5.282984 5.313713 4.315781 38 H 1.084509 2.132991 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155566 1.084227 2.150310 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611492 9.726654 9.747603 8.659289 7.390421 43 H 8.515190 9.731340 9.979206 9.069528 7.753444 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064680 5.530120 6.128881 0.000000 35 H 9.980338 7.868222 7.020505 4.186041 0.000000 36 H 8.634865 6.864892 4.859381 3.970500 5.126503 37 H 6.625208 9.746626 9.768515 4.953104 7.493748 38 H 4.586470 11.771449 11.271173 6.822326 8.481266 39 H 2.674091 14.050150 13.159914 8.994230 9.885444 40 H 2.674128 13.217751 11.199182 8.582295 8.028543 41 H 4.600057 10.739609 8.883805 6.241389 6.196154 42 H 11.056248 5.194190 2.568072 4.799455 6.245799 43 H 11.341538 4.809063 3.515607 4.756479 7.298735 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621924 2.243522 0.000000 39 H 8.334990 4.695120 2.459679 0.000000 40 H 6.548353 6.336468 4.959114 4.301788 0.000000 41 H 4.130506 4.790704 4.296396 4.958222 2.482534 42 H 2.486071 7.483303 8.843274 10.695863 8.924314 43 H 3.240741 6.969166 8.547981 10.602283 9.506796 41 42 43 41 H 0.000000 42 H 6.570639 0.000000 43 H 7.122785 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472213820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000018 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1848 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1848 687. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000206 -0.000001056 2 9 0.000000248 0.000001610 0.000000078 3 9 0.000000357 0.000001344 0.000000913 4 8 -0.000000031 0.000001014 -0.000000767 5 1 0.000000030 0.000001260 -0.000001183 6 7 0.000000127 0.000002479 0.000000302 7 7 0.000000071 0.000001876 -0.000000805 8 7 0.000000047 0.000001788 0.000000169 9 7 -0.000000038 -0.000000777 0.000000005 10 7 -0.000000143 -0.000003905 0.000000759 11 6 0.000000087 0.000002514 -0.000000671 12 6 0.000000227 0.000002175 -0.000000015 13 6 0.000000044 0.000000969 -0.000000088 14 6 -0.000000033 0.000000728 -0.000000278 15 6 0.000000219 0.000000782 0.000000480 16 6 0.000000069 0.000001064 -0.000000060 17 6 -0.000000142 0.000001330 0.000000205 18 6 0.000000390 0.000001481 0.000000987 19 6 -0.000000073 0.000000961 0.000001183 20 6 0.000000037 0.000001451 0.000000804 21 6 0.000000018 0.000000320 -0.000000228 22 6 -0.000000080 -0.000000097 -0.000000229 23 6 -0.000000200 -0.000000841 -0.000000991 24 6 -0.000000083 -0.000001107 -0.000000420 25 6 -0.000000145 -0.000001786 -0.000000168 26 6 -0.000000203 -0.000002063 -0.000000516 27 6 -0.000000165 -0.000002634 -0.000000407 28 6 -0.000000181 -0.000002760 0.000000466 29 6 -0.000000081 -0.000002498 0.000000684 30 6 -0.000000061 -0.000001760 0.000000517 31 6 -0.000000131 -0.000003342 0.000000472 32 1 0.000000139 0.000002909 -0.000000835 33 1 0.000000153 0.000001966 0.000000689 34 1 0.000000003 0.000001014 -0.000000538 35 1 0.000000186 0.000001172 0.000001249 36 1 0.000000058 0.000000031 0.000000452 37 1 -0.000000193 -0.000001054 -0.000001363 38 1 -0.000000227 -0.000002011 -0.000001039 39 1 -0.000000248 -0.000002989 -0.000000585 40 1 -0.000000035 -0.000002502 0.000001208 41 1 -0.000000010 -0.000001519 0.000000741 42 1 0.000000073 0.000000864 0.000000343 43 1 0.000000026 0.000000753 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 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 0.000000230 RMS 0.000000063 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 23 24 25 26 27 28 29 30 43 44 46 55 DE= 2.23D-11 DEPred=-5.25D-12 R=-4.25D+00 Trust test=-4.25D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00011 0.00149 0.00202 0.00458 0.00869 Eigenvalues --- 0.00982 0.01372 0.01478 0.01607 0.01787 Eigenvalues --- 0.01808 0.01890 0.01924 0.01989 0.02086 Eigenvalues --- 0.02103 0.02140 0.02145 0.02162 0.02182 Eigenvalues --- 0.02187 0.02205 0.02219 0.02239 0.02362 Eigenvalues --- 0.02460 0.02472 0.02519 0.02596 0.02618 Eigenvalues --- 0.02842 0.03211 0.04393 0.05138 0.05632 Eigenvalues --- 0.05809 0.05911 0.06660 0.06707 0.07368 Eigenvalues --- 0.08000 0.08408 0.09137 0.09986 0.12333 Eigenvalues --- 0.13004 0.13753 0.14759 0.15752 0.15947 Eigenvalues --- 0.15996 0.16001 0.16013 0.16037 0.16067 Eigenvalues --- 0.16227 0.17147 0.18104 0.19371 0.20687 Eigenvalues --- 0.21820 0.22094 0.22782 0.22991 0.23750 Eigenvalues --- 0.23888 0.24114 0.24458 0.24649 0.25109 Eigenvalues --- 0.25333 0.25861 0.26065 0.27623 0.28562 Eigenvalues --- 0.29306 0.29704 0.30315 0.32089 0.32776 Eigenvalues --- 0.33318 0.33870 0.34278 0.34709 0.34977 Eigenvalues --- 0.35066 0.35282 0.35300 0.35402 0.35429 Eigenvalues --- 0.35457 0.35476 0.35576 0.35721 0.35952 Eigenvalues --- 0.36105 0.36810 0.38761 0.40116 0.42096 Eigenvalues --- 0.42529 0.44476 0.45563 0.45804 0.46285 Eigenvalues --- 0.46753 0.47502 0.47822 0.49289 0.50097 Eigenvalues --- 0.50804 0.51362 0.51657 0.52328 0.53548 Eigenvalues --- 0.54864 0.55324 0.56615 0.58885 0.60696 Eigenvalues --- 0.64300 0.69173 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.27970066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.38391 1.38391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53549 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55187 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45745 -0.00000 -0.00000 0.00000 0.00000 2.45745 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80026 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78187 R25 2.98019 -0.00000 -0.00000 0.00001 0.00000 2.98019 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 0.00000 0.00000 2.51791 R32 2.79262 0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 -0.00000 -0.00000 0.00000 0.00000 2.58549 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87029 A3 1.79474 0.00000 0.00000 -0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 0.00000 0.00000 2.09741 A7 2.27367 0.00000 0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 -0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 -0.00000 0.00000 0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A20 1.91057 0.00000 -0.00000 0.00000 0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00001 -0.00000 2.15504 A41 2.06099 0.00000 0.00000 -0.00000 0.00000 2.06099 A42 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A43 2.08375 -0.00000 -0.00000 0.00000 0.00000 2.08375 A44 2.18381 0.00000 -0.00000 0.00000 0.00000 2.18381 A45 2.03229 -0.00000 -0.00000 0.00000 0.00000 2.03229 A46 2.12909 -0.00000 0.00000 -0.00001 -0.00000 2.12909 A47 1.93536 0.00000 0.00000 -0.00001 -0.00000 1.93536 A48 1.94913 -0.00000 -0.00000 0.00000 0.00000 1.94913 A49 1.99289 -0.00000 -0.00000 0.00000 0.00000 1.99289 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A52 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A53 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A54 2.25062 0.00000 -0.00000 0.00000 0.00000 2.25062 A55 1.99657 0.00000 0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 0.00000 0.00000 2.07846 A57 2.20814 0.00000 0.00000 -0.00000 -0.00000 2.20814 A58 2.11652 0.00000 0.00000 -0.00000 -0.00000 2.11652 A59 2.08745 -0.00000 -0.00000 0.00000 0.00000 2.08745 A60 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10658 -0.00000 -0.00000 0.00000 0.00000 2.10658 A62 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A63 2.07556 0.00000 -0.00000 0.00000 0.00000 2.07556 A64 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 -0.00000 0.00000 -0.00000 0.00000 2.10237 A66 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 -0.00000 0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 -0.00000 0.00000 0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14164 A77 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00874 0.00000 0.00000 -0.00000 -0.00000 0.00874 D2 3.13785 0.00000 0.00000 -0.00000 -0.00000 3.13785 D3 -0.00946 -0.00000 -0.00000 0.00001 0.00000 -0.00945 D4 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D5 -0.89717 -0.00000 0.00001 -0.00003 -0.00002 -0.89719 D6 1.64612 0.00000 0.00001 -0.00004 -0.00002 1.64610 D7 2.86574 0.00000 0.00001 -0.00003 -0.00002 2.86571 D8 -0.00680 -0.00000 -0.00000 0.00000 0.00000 -0.00680 D9 3.13451 0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 0.00000 -0.00000 0.00000 0.00000 0.00560 D11 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D12 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D13 3.13382 0.00000 0.00000 -0.00001 -0.00000 3.13381 D14 0.00508 -0.00000 0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D17 3.13391 -0.00000 -0.00000 -0.00000 -0.00000 3.13391 D18 -3.13712 -0.00000 -0.00001 0.00001 0.00000 -3.13712 D19 -0.00029 -0.00000 -0.00001 0.00001 0.00000 -0.00029 D20 -0.82924 -0.00000 -0.00001 0.00004 0.00003 -0.82921 D21 -2.98226 -0.00000 -0.00001 0.00004 0.00003 -2.98223 D22 1.22392 -0.00000 -0.00001 0.00004 0.00003 1.22395 D23 2.30429 -0.00000 -0.00001 0.00003 0.00002 2.30432 D24 0.15127 -0.00000 -0.00001 0.00003 0.00002 0.15130 D25 -1.92573 -0.00000 -0.00001 0.00003 0.00002 -1.92571 D26 -0.00540 -0.00000 -0.00000 0.00000 0.00000 -0.00540 D27 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D28 -0.00220 -0.00000 -0.00000 0.00000 0.00000 -0.00220 D29 -3.13768 -0.00000 -0.00000 0.00001 0.00000 -3.13768 D30 1.20672 -0.00000 -0.00001 0.00001 0.00001 1.20673 D31 -1.29407 -0.00000 -0.00001 0.00002 0.00001 -1.29406 D32 -2.59806 -0.00000 -0.00001 0.00002 0.00001 -2.59805 D33 -2.96765 -0.00000 -0.00001 0.00001 0.00000 -2.96765 D34 0.81474 -0.00000 -0.00001 0.00002 0.00001 0.81475 D35 -0.48925 -0.00000 -0.00001 0.00001 0.00001 -0.48924 D36 -0.86528 -0.00000 -0.00001 0.00001 0.00000 -0.86527 D37 2.91711 -0.00000 -0.00001 0.00002 0.00001 2.91712 D38 1.61313 -0.00000 -0.00001 0.00001 0.00001 1.61313 D39 -0.04034 0.00000 -0.00000 0.00001 0.00001 -0.04033 D40 -2.56039 0.00000 0.00000 -0.00001 -0.00000 -2.56039 D41 2.45140 0.00000 0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 0.00000 0.00001 -0.00002 -0.00001 -0.06866 D43 0.07408 -0.00000 0.00000 -0.00001 -0.00001 0.07407 D44 2.66883 -0.00000 -0.00000 0.00001 0.00001 2.66883 D45 -2.39645 -0.00000 0.00000 -0.00001 -0.00001 -2.39645 D46 0.19831 -0.00000 -0.00000 0.00001 0.00000 0.19831 D47 -2.87198 0.00000 -0.00000 -0.00001 -0.00001 -2.87199 D48 0.28457 0.00000 -0.00000 -0.00000 -0.00000 0.28457 D49 -0.28301 -0.00000 -0.00000 0.00000 0.00000 -0.28301 D50 2.87355 -0.00000 -0.00000 0.00001 0.00000 2.87355 D51 2.29676 0.00000 -0.00000 -0.00000 -0.00001 2.29676 D52 -0.82987 0.00000 -0.00000 -0.00000 -0.00000 -0.82987 D53 0.06575 -0.00000 0.00000 0.00000 0.00000 0.06575 D54 3.06845 -0.00000 -0.00000 0.00001 0.00001 3.06846 D55 -2.48077 0.00000 0.00001 -0.00001 -0.00000 -2.48078 D56 0.52193 -0.00000 0.00000 -0.00000 0.00000 0.52193 D57 1.23356 -0.00000 0.00001 -0.00000 0.00000 1.23356 D58 -2.04692 -0.00000 0.00000 0.00001 0.00001 -2.04691 D59 -0.20536 -0.00000 0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 -0.00000 -0.00000 0.00001 0.00001 -2.55785 D61 2.32220 -0.00000 0.00000 -0.00001 -0.00001 2.32220 D62 -0.03029 -0.00000 -0.00000 0.00000 0.00000 -0.03029 D63 3.13424 -0.00000 -0.00000 0.00000 0.00000 3.13425 D64 -0.20960 -0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02241 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91693 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 0.00000 0.00000 -0.00001 -0.00001 -2.83272 D68 0.51038 0.00000 0.00001 -0.00001 -0.00001 0.51037 D69 0.50699 0.00000 0.00000 -0.00001 -0.00000 0.50699 D70 -2.43310 0.00000 0.00000 -0.00001 -0.00001 -2.43311 D71 -0.27126 -0.00000 -0.00000 0.00001 0.00001 -0.27125 D72 2.65369 -0.00000 -0.00001 0.00002 0.00001 2.65370 D73 2.74442 -0.00000 -0.00000 0.00001 0.00000 2.74442 D74 -0.25261 0.00000 0.00000 -0.00001 -0.00001 -0.25262 D75 -0.11642 -0.00000 -0.00002 0.00006 0.00004 -0.11638 D76 3.01199 -0.00000 -0.00002 0.00005 0.00004 3.01203 D77 1.20289 -0.00000 -0.00002 0.00005 0.00004 1.20293 D78 -1.95188 -0.00000 -0.00002 0.00005 0.00003 -1.95184 D79 -2.73323 -0.00000 -0.00001 0.00004 0.00003 -2.73321 D80 0.39518 -0.00000 -0.00001 0.00004 0.00003 0.39521 D81 0.00874 0.00000 0.00000 -0.00001 -0.00000 0.00874 D82 -3.13950 0.00000 0.00000 -0.00001 -0.00001 -3.13951 D83 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D84 0.00444 0.00000 0.00000 -0.00000 -0.00000 0.00443 D85 -3.04494 -0.00000 -0.00000 -0.00002 -0.00002 -3.04496 D86 0.09787 -0.00000 -0.00000 -0.00002 -0.00002 0.09785 D87 0.10358 -0.00000 -0.00000 -0.00002 -0.00002 0.10356 D88 -3.03679 -0.00000 -0.00001 -0.00001 -0.00002 -3.03681 D89 -3.13468 -0.00000 -0.00000 0.00000 0.00000 -3.13468 D90 0.01367 -0.00000 -0.00000 0.00000 -0.00000 0.01367 D91 0.00570 -0.00000 -0.00000 -0.00000 -0.00000 0.00570 D92 -3.12914 0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D93 3.13594 0.00000 0.00000 -0.00001 -0.00000 3.13594 D94 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 -0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 -0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13202 -0.00000 -0.00000 0.00000 0.00000 3.13203 D100 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D101 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 -0.00000 -0.00000 0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 -0.00000 0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.355965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636795 5.304909 7.292598 2 9 0 -1.112289 7.929097 3.839594 3 9 0 3.889997 9.619439 3.879573 4 8 0 3.111842 5.625437 4.902881 5 1 0 3.255894 5.387750 3.965268 6 7 0 5.261683 7.451490 0.951931 7 7 0 4.353158 6.048884 2.459953 8 7 0 4.952812 7.085621 3.083776 9 7 0 2.052643 7.543049 8.479018 10 7 0 -0.385741 9.409294 15.450010 11 6 0 4.561629 6.314328 1.182942 12 6 0 5.485964 7.911027 2.171178 13 6 0 4.938230 7.172701 4.535989 14 6 0 3.537396 6.927673 5.062587 15 6 0 2.418988 8.007000 4.925733 16 6 0 1.062368 7.513036 4.591934 17 6 0 0.117104 8.365679 4.152968 18 6 0 0.347616 9.796796 4.257192 19 6 0 1.635805 10.182313 4.203061 20 6 0 2.660575 9.346062 4.363912 21 6 0 3.072424 7.578934 6.295720 22 6 0 2.291729 6.919464 7.363185 23 6 0 1.000682 5.525886 8.868885 24 6 0 1.320331 6.766163 9.349996 25 6 0 0.952470 7.318224 10.667602 26 6 0 0.309247 6.531041 11.632201 27 6 0 -0.038279 7.064025 12.863126 28 6 0 0.260158 8.402488 13.146018 29 6 0 0.906362 9.198374 12.194073 30 6 0 1.248192 8.654725 10.964858 31 6 0 -0.097640 8.960161 14.422267 32 1 0 4.195694 5.665672 0.400331 33 1 0 6.012137 8.815890 2.438684 34 1 0 0.832058 6.462237 4.716970 35 1 0 -0.482179 10.433476 4.558889 36 1 0 3.700087 8.372106 6.689702 37 1 0 0.432965 4.739048 9.343484 38 1 0 0.081043 5.490696 11.427839 39 1 0 -0.535489 6.451436 13.606575 40 1 0 1.135415 10.233739 12.420134 41 1 0 1.748197 9.261601 10.219583 42 1 0 5.324520 8.147979 4.821133 43 1 0 5.582408 6.391052 4.947645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134886 0.000000 3 F 5.944815 5.280315 0.000000 4 O 2.826526 4.927546 4.195800 0.000000 5 H 3.701279 5.055222 4.279793 0.977938 0.000000 6 N 7.612600 7.013860 3.892636 4.854512 4.166823 7 N 5.593441 5.942198 3.870233 2.772736 1.976628 8 N 5.646333 6.169940 2.860613 2.971607 2.557210 9 N 2.567059 5.629394 5.370490 4.193793 5.144615 10 N 9.353075 11.726918 12.336982 11.738509 12.701717 11 C 6.848464 6.469824 4.318179 4.051468 3.210113 12 C 6.916422 6.805945 2.895582 4.280488 3.815613 13 C 4.689030 6.137254 2.741570 2.421637 2.518338 14 C 3.349417 4.911022 2.961327 1.379283 1.911732 15 C 3.676298 3.695360 2.420388 2.480406 2.912624 16 C 3.535445 2.338431 3.597204 2.803579 3.117869 17 C 4.640587 1.341721 3.985145 4.127923 4.330739 18 C 5.572496 2.407076 3.566863 5.045601 5.289895 19 C 5.773587 3.572270 2.345816 4.840821 5.066465 20 C 5.094726 4.064136 1.349370 3.786446 4.022631 21 C 2.868098 4.864873 3.266474 2.399521 3.204053 22 C 1.743762 5.002239 4.688271 2.898308 3.849884 23 C 1.714105 5.961027 7.070966 4.494007 5.399123 24 C 2.543285 6.134703 6.683554 4.928245 5.885721 25 C 3.989034 7.159475 7.746096 6.384390 7.345323 26 C 4.700845 8.043633 9.080926 7.345639 8.292870 27 C 6.077100 9.128306 10.132409 8.680916 9.635006 28 C 6.764071 9.418982 10.026151 9.153875 10.116780 29 C 6.302147 8.688114 8.843658 8.413769 9.367731 30 C 4.985757 7.541073 7.623061 7.028324 7.981118 31 C 8.197641 10.681084 11.290894 10.584889 11.548036 32 H 7.360805 6.717612 5.275495 4.631339 3.697194 33 H 7.418293 7.314807 2.687997 4.966182 4.656122 34 H 2.936131 2.588813 4.474388 2.435613 2.755823 35 H 6.185904 2.680735 4.498894 6.012699 6.307530 36 H 3.745444 5.610556 3.080379 3.329107 4.065246 37 H 2.444493 6.546528 8.100841 5.261277 6.108597 38 H 4.422116 8.059237 9.409091 7.195762 8.110502 39 H 6.774929 9.894953 11.146109 9.473099 10.414452 40 H 7.129963 9.164562 8.994791 9.036139 9.973204 41 H 4.922912 7.117739 6.701573 6.583961 7.509749 42 H 5.271669 6.514894 2.260440 3.356463 3.553953 43 H 4.716606 6.957897 3.798358 2.586864 2.717415 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183114 6.614684 6.142382 0.000000 10 N 15.681859 14.229937 13.668334 7.617304 0.000000 11 C 1.355205 1.320862 2.088321 7.812649 15.414425 12 C 1.322135 2.198686 1.341038 7.191102 14.596202 13 C 3.609407 2.432118 1.454895 4.900127 12.347586 14 C 4.488323 2.865562 2.438041 3.775603 11.377522 15 C 4.917379 3.695309 3.265273 3.602123 10.981500 16 C 5.557666 4.185496 4.194374 4.011354 11.117132 17 C 6.127730 5.116443 5.115250 4.810170 11.356282 18 C 6.369715 5.772459 5.471307 5.080384 11.223508 19 C 5.583389 5.244775 4.673845 5.042150 11.453300 20 C 4.690073 4.166687 3.464490 4.533710 11.497200 21 C 5.776260 4.323707 3.754437 2.409986 9.955409 22 C 7.085751 5.389721 5.042055 1.300424 8.874956 23 C 9.194686 7.251692 7.177715 2.308152 7.766224 24 C 9.302227 7.562091 7.249999 1.377837 6.863454 25 C 10.629268 8.974487 8.577369 2.459843 5.388396 26 C 11.808557 10.035727 9.744015 3.742479 4.831461 27 C 13.042863 11.337602 10.979396 4.880760 3.508987 28 C 13.214212 11.682640 11.180512 5.072723 2.596002 29 C 12.182207 10.795961 10.189945 4.225600 3.509295 30 C 10.854243 9.421498 8.848601 2.839430 4.832774 31 C 14.575609 13.091298 12.553180 6.477201 1.158007 32 H 2.151683 2.100878 3.128954 8.566352 16.170872 33 H 2.152952 3.226296 2.128883 7.333713 14.511360 34 H 5.897094 4.202752 4.476219 4.100120 11.196711 35 H 7.409072 6.856432 6.551581 5.490655 10.939596 36 H 6.017319 4.869768 4.028283 2.569642 9.721767 37 H 10.054453 8.029109 8.069657 3.351579 7.731179 38 H 11.850249 9.949147 9.792922 4.098159 5.634816 39 H 13.955190 12.178181 11.884988 5.846528 3.488495 40 H 12.501467 11.272625 10.566492 4.859374 3.489094 41 H 10.075240 8.793136 8.119371 2.464888 5.650918 42 H 3.931892 3.305287 2.070068 4.944820 12.131407 43 H 4.146459 2.795845 2.086343 5.124153 12.451035 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481602 2.537217 0.000000 14 C 4.059174 3.622727 1.516469 0.000000 15 C 4.632983 4.123485 2.682263 1.560293 0.000000 16 C 5.030204 5.058326 3.891177 2.586489 1.481836 17 C 5.725635 5.740980 4.981280 3.820165 2.454482 18 C 6.271882 5.857491 5.295030 4.365229 2.817960 19 C 5.713394 4.910296 4.480470 3.866201 2.422316 20 C 4.787900 3.853600 3.152907 2.665627 1.472105 21 C 5.473340 4.790335 2.596711 1.470018 1.577049 22 C 6.611659 6.176024 3.880868 2.616201 2.672097 23 C 8.507391 8.406304 6.081963 4.784123 4.869905 24 C 8.798348 8.378463 6.035655 4.829424 4.724492 25 C 10.197677 9.648482 7.314653 6.184704 5.966083 26 C 11.283471 10.872613 8.496790 7.330626 7.183743 27 C 12.575686 12.064511 9.701477 8.582100 8.362390 28 C 12.883254 12.165430 9.875694 8.846311 8.508233 29 C 11.955070 11.094523 8.888507 7.933253 7.519054 30 C 10.589721 9.789821 7.559307 6.562008 6.185575 31 C 14.282469 13.504314 11.238038 10.244417 9.870465 32 H 1.080344 3.137246 4.463872 4.874693 5.396088 33 H 3.152566 1.080367 2.872635 4.071188 4.444146 34 H 5.140129 5.498990 4.171110 2.766755 2.224460 35 H 7.335148 6.905262 6.325663 5.357364 3.799885 36 H 5.941473 4.880472 2.758632 2.181824 2.210453 37 H 9.280184 9.329321 7.023681 5.723081 5.842972 38 H 11.212133 10.988947 8.597617 7.384288 7.353582 39 H 13.429299 13.006022 10.618727 9.477073 9.300846 40 H 12.384474 11.373802 9.273139 8.416238 7.922876 41 H 9.912754 8.976178 6.844199 5.936586 5.481681 42 H 4.144962 2.665422 1.087058 2.177443 2.910831 43 H 3.901392 3.166764 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453305 0.000000 19 C 2.757733 2.368358 1.345728 0.000000 20 C 2.442589 2.734024 2.358883 1.332419 0.000000 21 C 2.635821 3.734202 4.061907 3.636025 2.650329 22 C 3.089253 4.138360 4.658949 4.589423 3.875573 23 C 4.716448 5.575393 6.319405 6.622357 6.135452 24 C 4.823226 5.569138 6.005627 6.185510 5.771755 25 C 6.079784 6.650974 6.899458 7.103538 6.838586 26 C 7.148206 7.703358 8.065815 8.383535 8.141320 27 C 8.356174 8.808251 9.037646 9.355373 9.204788 28 C 8.637535 8.994262 8.997942 9.221532 9.153016 29 C 7.788274 8.122541 7.978996 8.084336 8.025614 30 C 6.477047 6.911204 6.863537 6.943030 6.785665 31 C 10.003761 10.288732 10.209160 10.436985 10.436817 32 H 5.549776 6.164999 6.837343 6.435357 5.622440 33 H 5.552848 6.155718 6.029589 4.912475 3.901353 34 H 1.082984 2.110059 3.400789 3.840452 3.432866 35 H 3.303890 2.190821 1.088551 2.162303 3.331274 36 H 3.477958 4.390082 4.380172 3.704253 2.727357 37 H 5.537904 6.339848 7.173456 7.582869 7.140235 38 H 7.196003 7.822441 8.368497 8.753627 8.450852 39 H 9.216501 9.667517 9.969066 10.346982 10.199044 40 H 8.287838 8.536547 8.212500 8.232455 8.247229 41 H 5.932813 6.345625 6.148021 6.087600 5.926925 42 H 4.315278 5.254619 5.273159 4.257599 2.956529 43 H 4.670775 5.865169 6.283221 5.523019 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613728 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100103 4.722880 3.020651 2.507196 1.401372 27 C 7.285082 5.974879 4.404460 3.778442 2.422091 28 C 7.450749 6.306171 5.207406 4.267471 2.792395 29 C 6.488835 5.518165 4.955092 3.765076 2.422231 30 C 5.126987 4.131845 3.774122 2.485890 1.400732 31 C 8.831640 7.726846 6.621224 5.705454 4.230389 32 H 6.299040 7.326555 9.052295 9.464422 10.893405 33 H 5.004867 6.456669 8.791262 8.601200 9.775394 34 H 2.959510 3.056493 4.259529 4.668588 6.013089 35 H 4.878544 5.282700 6.697714 6.297057 7.005668 36 H 1.085497 2.132422 4.487382 3.914007 4.948107 37 H 4.931589 3.482930 1.080121 2.212839 2.945390 38 H 6.296646 4.842512 2.719415 2.734975 2.162685 39 H 8.230243 6.869653 5.065784 4.654201 3.406304 40 H 6.950428 6.155827 5.898593 4.635086 3.406621 41 H 4.470084 3.733636 4.042119 2.677025 2.147235 42 H 2.751391 4.143561 6.477287 6.201092 7.347416 43 H 3.086809 4.116142 6.092361 6.138950 7.417135 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790835 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722665 32 H 11.916720 13.236433 13.617310 12.743313 11.368000 33 H 11.057316 12.179718 12.161544 11.017388 9.768151 34 H 6.935307 8.214590 8.668361 7.962351 6.634476 35 H 8.117086 8.972769 8.855210 7.858088 6.869830 36 H 6.270216 7.334686 7.315603 6.227818 4.936458 37 H 2.909427 4.244462 5.282983 5.313713 4.315782 38 H 1.084509 2.132991 3.385669 3.874938 3.404067 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147392 1.083391 42 H 8.611509 9.726675 9.747627 8.659312 7.390439 43 H 8.515229 9.731385 9.979256 9.069575 7.753483 31 32 33 34 35 31 C 0.000000 32 H 15.030005 0.000000 33 H 13.452005 4.168719 0.000000 34 H 10.064629 5.530093 6.128905 0.000000 35 H 9.980217 7.868167 7.020541 4.186042 0.000000 36 H 8.634877 6.864881 4.859390 3.970499 5.126496 37 H 6.625207 9.746628 9.768524 4.953109 7.493753 38 H 4.586471 11.771445 11.271189 6.822293 8.481201 39 H 2.674092 14.050139 13.159933 8.994186 9.885348 40 H 2.674128 13.217723 11.199198 8.582248 8.028429 41 H 4.600057 10.739583 8.883818 6.241354 6.196073 42 H 11.056275 5.194188 2.568070 4.799457 6.245801 43 H 11.341593 4.809076 3.515592 4.756480 7.298736 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621930 2.243515 0.000000 39 H 8.334999 4.695116 2.459680 0.000000 40 H 6.548364 6.336468 4.959114 4.301788 0.000000 41 H 4.130513 4.790706 4.296395 4.958222 2.482534 42 H 2.486074 7.483300 8.843290 10.695885 8.924338 43 H 3.240752 6.969167 8.548017 10.602330 9.506844 41 42 43 41 H 0.000000 42 H 6.570655 0.000000 43 H 7.122820 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276237 0.0637683 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2490107905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000062 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2273 1519. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000000382 -0.000000968 2 9 0.000000529 0.000001694 0.000000097 3 9 0.000000465 0.000001311 0.000000889 4 8 -0.000000163 0.000000651 -0.000001338 5 1 0.000000003 0.000001285 -0.000000586 6 7 0.000000386 0.000002904 0.000000180 7 7 0.000000201 0.000001600 -0.000001042 8 7 0.000000023 0.000002273 0.000000176 9 7 0.000000227 -0.000000679 -0.000000156 10 7 -0.000000213 -0.000003827 0.000000958 11 6 -0.000000375 0.000001975 -0.000000241 12 6 0.000000316 0.000002249 -0.000000065 13 6 0.000000366 0.000001033 -0.000000127 14 6 -0.000000212 0.000000965 -0.000000417 15 6 0.000000435 0.000000543 0.000001048 16 6 0.000000111 0.000001466 -0.000000035 17 6 -0.000000808 0.000000670 0.000000047 18 6 0.000000427 0.000001940 0.000001070 19 6 0.000000190 0.000000653 0.000000944 20 6 -0.000000092 0.000001797 0.000000879 21 6 -0.000000164 0.000000512 -0.000000804 22 6 0.000000013 0.000000332 -0.000000112 23 6 -0.000000327 -0.000000991 -0.000001136 24 6 -0.000000250 -0.000001305 -0.000000215 25 6 -0.000000211 -0.000001875 -0.000000256 26 6 -0.000000162 -0.000002342 -0.000000645 27 6 -0.000000359 -0.000002653 -0.000000140 28 6 -0.000000201 -0.000002848 0.000000416 29 6 0.000000077 -0.000002191 0.000000563 30 6 -0.000000093 -0.000001644 0.000000577 31 6 -0.000000001 -0.000003471 0.000000204 32 1 0.000000135 0.000002922 -0.000000783 33 1 0.000000152 0.000001893 0.000000795 34 1 0.000000046 0.000000940 -0.000000487 35 1 0.000000145 0.000001104 0.000001321 36 1 0.000000156 -0.000000138 0.000000526 37 1 -0.000000192 -0.000001038 -0.000001407 38 1 -0.000000190 -0.000001885 -0.000000919 39 1 -0.000000220 -0.000003004 -0.000000624 40 1 -0.000000037 -0.000002547 0.000001182 41 1 0.000000007 -0.000001478 0.000000768 42 1 0.000000096 0.000000777 0.000000363 43 1 -0.000000086 0.000000811 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000142 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 23 24 25 26 27 28 29 30 43 44 46 56 DE= 3.46D-11 DEPred=-5.36D-11 R=-6.45D-01 Trust test=-6.45D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00018 0.00139 0.00179 0.00610 0.00857 Eigenvalues --- 0.01003 0.01340 0.01469 0.01639 0.01769 Eigenvalues --- 0.01799 0.01890 0.01904 0.02029 0.02082 Eigenvalues --- 0.02098 0.02116 0.02144 0.02158 0.02182 Eigenvalues --- 0.02189 0.02205 0.02219 0.02244 0.02363 Eigenvalues --- 0.02448 0.02474 0.02521 0.02582 0.02608 Eigenvalues --- 0.02878 0.03155 0.04477 0.05120 0.05675 Eigenvalues --- 0.05730 0.05918 0.06692 0.06696 0.07380 Eigenvalues --- 0.07950 0.08496 0.09089 0.10107 0.12313 Eigenvalues --- 0.12998 0.13520 0.14628 0.15609 0.15910 Eigenvalues --- 0.15993 0.16000 0.16006 0.16021 0.16061 Eigenvalues --- 0.16223 0.17129 0.18096 0.19253 0.20648 Eigenvalues --- 0.21831 0.22046 0.22705 0.22859 0.23549 Eigenvalues --- 0.23918 0.24150 0.24471 0.24595 0.25030 Eigenvalues --- 0.25316 0.25758 0.26156 0.27540 0.28561 Eigenvalues --- 0.29456 0.30104 0.30547 0.32185 0.32716 Eigenvalues --- 0.33211 0.33880 0.34371 0.34763 0.34974 Eigenvalues --- 0.34997 0.35281 0.35302 0.35372 0.35427 Eigenvalues --- 0.35457 0.35483 0.35575 0.35732 0.35949 Eigenvalues --- 0.36103 0.36908 0.38635 0.39916 0.42032 Eigenvalues --- 0.42523 0.43901 0.45641 0.45788 0.46398 Eigenvalues --- 0.46676 0.47657 0.47913 0.49357 0.49922 Eigenvalues --- 0.50627 0.51186 0.51679 0.52187 0.53451 Eigenvalues --- 0.55013 0.55233 0.56619 0.58818 0.60919 Eigenvalues --- 0.64320 0.69485 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.70412248D-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: 0.90063 0.09937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55187 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49606 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45745 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80026 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78187 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 -0.00001 -0.00001 2.98018 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 -0.00000 0.00000 0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87029 0.00000 0.00000 0.00001 0.00001 1.87030 A3 1.79475 0.00000 -0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91210 A6 2.09741 -0.00000 -0.00000 -0.00001 -0.00001 2.09740 A7 2.27366 0.00000 0.00000 0.00001 0.00001 2.27367 A8 1.94953 -0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21689 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 -0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 1.97943 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 -0.00000 -0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10819 -0.00000 -0.00000 -0.00000 -0.00001 2.10818 A26 2.03241 -0.00000 -0.00000 -0.00000 -0.00000 2.03240 A27 2.14727 0.00000 -0.00000 -0.00000 -0.00000 2.14726 A28 1.94711 -0.00000 -0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07663 A30 2.10650 0.00000 0.00000 0.00001 0.00001 2.10650 A31 2.10021 0.00000 0.00000 0.00001 0.00001 2.10021 A32 2.08532 -0.00000 -0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A34 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A35 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A36 2.08153 -0.00000 -0.00000 -0.00000 -0.00000 2.08152 A37 2.01645 -0.00000 -0.00000 -0.00000 -0.00000 2.01644 A38 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 A39 2.18132 0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15504 0.00000 0.00000 0.00001 0.00001 2.15505 A41 2.06099 -0.00000 -0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08375 -0.00000 -0.00000 -0.00000 -0.00000 2.08375 A44 2.18381 -0.00000 -0.00000 -0.00000 -0.00000 2.18380 A45 2.03229 0.00000 -0.00000 -0.00000 -0.00000 2.03229 A46 2.12909 -0.00000 0.00000 0.00001 0.00001 2.12910 A47 1.93536 0.00000 0.00000 0.00001 0.00001 1.93537 A48 1.94913 0.00000 -0.00000 -0.00000 -0.00001 1.94912 A49 1.99289 -0.00000 -0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09779 0.00000 0.00000 0.00000 0.00000 2.09780 A52 1.93214 -0.00000 -0.00000 0.00000 0.00000 1.93214 A53 2.10042 0.00000 0.00000 -0.00000 -0.00000 2.10042 A54 2.25062 0.00000 -0.00000 0.00000 0.00000 2.25062 A55 1.99656 0.00000 0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 -0.00000 -0.00000 2.07846 A57 2.20814 0.00000 0.00000 0.00000 0.00000 2.20815 A58 2.11652 0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 0.00000 0.00000 -0.00000 -0.00000 2.07921 A61 2.10658 -0.00000 -0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 -0.00000 -0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 0.00000 0.00000 2.09367 A67 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A68 2.09092 -0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A72 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14164 A77 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00874 0.00000 0.00000 0.00001 0.00001 0.00875 D2 3.13785 0.00000 0.00000 0.00002 0.00002 3.13786 D3 -0.00945 -0.00000 -0.00000 -0.00001 -0.00001 -0.00946 D4 3.13002 -0.00000 -0.00000 0.00000 0.00000 3.13002 D5 -0.89719 0.00000 0.00000 0.00005 0.00006 -0.89713 D6 1.64610 0.00000 0.00000 0.00007 0.00007 1.64617 D7 2.86571 0.00000 0.00000 0.00006 0.00006 2.86578 D8 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D9 3.13451 0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D11 -3.13098 -0.00000 -0.00000 0.00000 0.00000 -3.13098 D12 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D13 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00509 D15 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D17 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D18 -3.13712 -0.00000 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-0.48926 D36 -0.86527 0.00000 -0.00000 -0.00001 -0.00001 -0.86528 D37 2.91712 -0.00000 -0.00000 -0.00002 -0.00002 2.91710 D38 1.61313 -0.00000 -0.00000 -0.00001 -0.00001 1.61312 D39 -0.04033 -0.00000 -0.00000 -0.00001 -0.00001 -0.04035 D40 -2.56039 0.00000 0.00000 0.00001 0.00001 -2.56039 D41 2.45140 0.00000 0.00000 0.00000 0.00000 2.45140 D42 -0.06866 0.00000 0.00000 0.00002 0.00002 -0.06864 D43 0.07407 -0.00000 0.00000 0.00001 0.00002 0.07409 D44 2.66883 -0.00000 -0.00000 -0.00001 -0.00001 2.66882 D45 -2.39645 -0.00000 0.00000 0.00002 0.00002 -2.39643 D46 0.19831 -0.00000 -0.00000 -0.00001 -0.00001 0.19830 D47 -2.87199 0.00000 0.00000 0.00002 0.00002 -2.87197 D48 0.28457 0.00000 0.00000 0.00001 0.00001 0.28457 D49 -0.28301 0.00000 -0.00000 -0.00000 -0.00000 -0.28301 D50 2.87355 -0.00000 -0.00000 -0.00001 -0.00001 2.87354 D51 2.29676 0.00000 0.00000 0.00001 0.00001 2.29677 D52 -0.82987 0.00000 0.00000 0.00001 0.00001 -0.82987 D53 0.06575 -0.00000 -0.00000 -0.00001 -0.00001 0.06574 D54 3.06846 -0.00000 -0.00000 -0.00002 -0.00003 3.06844 D55 -2.48078 0.00000 0.00000 0.00000 0.00000 -2.48077 D56 0.52193 -0.00000 -0.00000 -0.00001 -0.00001 0.52193 D57 1.23356 0.00000 -0.00000 -0.00001 -0.00001 1.23355 D58 -2.04691 -0.00000 -0.00000 -0.00002 -0.00002 -2.04693 D59 -0.20536 -0.00000 -0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 -0.00000 -0.00000 -0.00001 -0.00001 -2.55786 D61 2.32220 0.00000 0.00000 0.00001 0.00001 2.32221 D62 -0.03029 -0.00000 -0.00000 0.00000 0.00000 -0.03029 D63 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 -0.00000 0.00000 0.00000 0.00000 -0.02241 D66 2.91692 0.00000 0.00000 0.00001 0.00001 2.91693 D67 -2.83272 0.00000 0.00000 0.00001 0.00001 -2.83271 D68 0.51037 0.00000 0.00000 0.00002 0.00002 0.51039 D69 0.50699 0.00000 0.00000 0.00001 0.00001 0.50700 D70 -2.43311 -0.00000 0.00000 0.00001 0.00001 -2.43310 D71 -0.27125 -0.00000 -0.00000 -0.00002 -0.00002 -0.27127 D72 2.65370 -0.00000 -0.00000 -0.00002 -0.00002 2.65367 D73 2.74442 -0.00000 -0.00000 0.00000 0.00000 2.74442 D74 -0.25262 0.00000 0.00000 0.00001 0.00001 -0.25260 D75 -0.11638 -0.00000 -0.00000 -0.00009 -0.00009 -0.11647 D76 3.01203 -0.00000 -0.00000 -0.00008 -0.00008 3.01195 D77 1.20293 -0.00000 -0.00000 -0.00008 -0.00008 1.20284 D78 -1.95184 -0.00000 -0.00000 -0.00007 -0.00007 -1.95192 D79 -2.73321 -0.00000 -0.00000 -0.00006 -0.00006 -2.73327 D80 0.39521 -0.00000 -0.00000 -0.00005 -0.00006 0.39515 D81 0.00874 0.00000 0.00000 0.00001 0.00001 0.00874 D82 -3.13951 0.00000 0.00000 0.00001 0.00001 -3.13950 D83 -3.13051 -0.00000 0.00000 -0.00001 -0.00001 -3.13051 D84 0.00443 0.00000 0.00000 -0.00000 -0.00000 0.00443 D85 -3.04496 0.00000 0.00000 -0.00004 -0.00004 -3.04500 D86 0.09785 -0.00000 0.00000 -0.00005 -0.00005 0.09781 D87 0.10356 -0.00000 0.00000 -0.00005 -0.00005 0.10352 D88 -3.03681 -0.00000 0.00000 -0.00005 -0.00005 -3.03686 D89 -3.13468 -0.00000 -0.00000 -0.00001 -0.00001 -3.13468 D90 0.01367 -0.00000 0.00000 -0.00001 -0.00001 0.01366 D91 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D92 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12915 D93 3.13594 0.00000 0.00000 0.00001 0.00001 3.13595 D94 -0.00443 0.00000 0.00000 0.00001 0.00001 -0.00442 D95 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 -0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13203 -0.00000 -0.00000 -0.00000 -0.00000 3.13203 D100 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00001 0.00001 -3.14091 D103 3.13719 -0.00000 -0.00000 0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.051680D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636670 5.304979 7.292544 2 9 0 -1.112302 7.929024 3.839445 3 9 0 3.889951 9.619464 3.879542 4 8 0 3.111835 5.625470 4.902900 5 1 0 3.255965 5.387741 3.965312 6 7 0 5.261729 7.451455 0.951974 7 7 0 4.353300 6.048817 2.460027 8 7 0 4.952842 7.085636 3.083825 9 7 0 2.052606 7.543073 8.479021 10 7 0 -0.385543 9.409215 15.450116 11 6 0 4.561774 6.314235 1.183013 12 6 0 5.485940 7.911058 2.171210 13 6 0 4.938210 7.172760 4.536034 14 6 0 3.537364 6.927717 5.062593 15 6 0 2.418940 8.007024 4.925702 16 6 0 1.062338 7.513028 4.591870 17 6 0 0.117070 8.365640 4.152852 18 6 0 0.347553 9.796766 4.257053 19 6 0 1.635737 10.182298 4.202945 20 6 0 2.660520 9.346078 4.363855 21 6 0 3.072350 7.578989 6.295705 22 6 0 2.291657 6.919513 7.363168 23 6 0 1.000575 5.525936 8.868842 24 6 0 1.320275 6.766187 9.349985 25 6 0 0.952457 7.318226 10.667613 26 6 0 0.309173 6.531059 11.632184 27 6 0 -0.038302 7.064024 12.863132 28 6 0 0.260251 8.402451 13.146075 29 6 0 0.906516 9.198321 12.194158 30 6 0 1.248292 8.654692 10.964919 31 6 0 -0.097487 8.960102 14.422351 32 1 0 4.195917 5.665518 0.400417 33 1 0 6.012022 8.815978 2.438699 34 1 0 0.832048 6.462226 4.716916 35 1 0 -0.482259 10.433437 4.558721 36 1 0 3.699997 8.372171 6.689693 37 1 0 0.432838 4.739102 9.343423 38 1 0 0.080878 5.490741 11.427785 39 1 0 -0.535560 6.451448 13.606560 40 1 0 1.135658 10.233658 12.420259 41 1 0 1.748343 9.261556 10.219666 42 1 0 5.324472 8.148053 4.821165 43 1 0 5.582391 6.391135 4.947731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134818 0.000000 3 F 5.944799 5.280316 0.000000 4 O 2.826522 4.927538 4.195797 0.000000 5 H 3.701275 5.055266 4.279810 0.977936 0.000000 6 N 7.612571 7.013832 3.892646 4.854491 4.166799 7 N 5.593442 5.942288 3.870301 2.772740 1.976626 8 N 5.646330 6.169946 2.860627 2.971603 2.557197 9 N 2.567059 5.629500 5.370516 4.193782 5.144618 10 N 9.353078 11.727183 12.337027 11.738489 12.701714 11 C 6.848445 6.469878 4.318235 4.051454 3.210096 12 C 6.916400 6.805890 2.895554 4.280469 3.815589 13 C 4.689042 6.137252 2.741567 2.421640 2.518325 14 C 3.349417 4.911018 2.961322 1.379284 1.911736 15 C 3.676266 3.695363 2.420390 2.480407 2.912662 16 C 3.535389 2.338431 3.597204 2.803578 3.117919 17 C 4.640527 1.341720 3.985149 4.127919 4.330786 18 C 5.572448 2.407079 3.566866 5.045600 5.289940 19 C 5.773549 3.572268 2.345816 4.840814 5.066496 20 C 5.094700 4.064140 1.349371 3.786446 4.022663 21 C 2.868098 4.864879 3.266474 2.399521 3.204061 22 C 1.743764 5.002267 4.688276 2.898302 3.849888 23 C 1.714104 5.961033 7.070967 4.493998 5.399118 24 C 2.543285 6.134792 6.683575 4.928234 5.885721 25 C 3.989035 7.159622 7.746127 6.384375 7.345322 26 C 4.700850 8.043735 9.080951 7.345629 8.292869 27 C 6.077106 9.128451 10.132440 8.680904 9.635005 28 C 6.764073 9.419203 10.026189 9.153856 10.116777 29 C 6.302147 8.688381 8.843703 8.413747 9.367728 30 C 4.985755 7.541311 7.623104 7.028304 7.981116 31 C 8.197644 10.681332 11.290936 10.584869 11.548032 32 H 7.360785 6.717706 5.275568 4.631328 3.697182 33 H 7.418264 7.314696 2.687900 4.966157 4.656094 34 H 2.936069 2.588812 4.474385 2.435607 2.755866 35 H 6.185849 2.680745 4.498896 6.012696 6.307575 36 H 3.745452 5.610572 3.080385 3.329103 4.065247 37 H 2.444490 6.546513 8.100837 5.261266 6.108588 38 H 4.422127 8.059268 9.409110 7.195761 8.110504 39 H 6.774937 9.895069 11.146136 9.473089 10.414451 40 H 7.129961 9.164880 8.994843 9.036113 9.973200 41 H 4.922907 7.118016 6.701624 6.583937 7.509747 42 H 5.271685 6.514891 2.260432 3.356466 3.553945 43 H 4.716630 6.957896 3.798353 2.586870 2.717389 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183111 6.614702 6.142373 0.000000 10 N 15.681856 14.229944 13.668303 7.617297 0.000000 11 C 1.355207 1.320861 2.088320 7.812663 15.414443 12 C 1.322135 2.198688 1.341038 7.191083 14.596168 13 C 3.609407 2.432112 1.454893 4.900101 12.347520 14 C 4.488310 2.865583 2.438040 3.775599 11.377506 15 C 4.917380 3.695385 3.265291 3.602156 10.981555 16 C 5.557654 4.185582 4.194387 4.011418 11.117256 17 C 6.127714 5.116539 5.115263 4.810265 11.356488 18 C 6.369706 5.772558 5.471323 5.080488 11.223737 19 C 5.583380 5.244862 4.673856 5.042234 11.453475 20 C 4.690077 4.166772 3.464508 4.533760 11.497289 21 C 5.776253 4.323734 3.754439 2.409987 9.955400 22 C 7.085739 5.389738 5.042050 1.300423 8.874950 23 C 9.194664 7.251695 7.177708 2.308153 7.766231 24 C 9.302217 7.562102 7.249989 1.377838 6.863454 25 C 10.629262 8.974497 8.577354 2.459841 5.388396 26 C 11.808549 10.035735 9.744006 3.742481 4.831461 27 C 13.042857 11.337610 10.979382 4.880760 3.508985 28 C 13.214207 11.682648 11.180486 5.072717 2.596002 29 C 12.182205 10.795971 10.189914 4.225590 3.509295 30 C 10.854240 9.421510 8.848574 2.839420 4.832774 31 C 14.575605 13.091305 12.553151 6.477194 1.158007 32 H 2.151684 2.100877 3.128954 8.566379 16.170915 33 H 2.152954 3.226297 2.128881 7.333673 14.511297 34 H 5.897071 4.202817 4.476222 4.100174 11.196823 35 H 7.409065 6.856533 6.551596 5.490765 10.939875 36 H 6.017320 4.869789 4.028284 2.569630 9.721734 37 H 10.054425 8.029105 8.069648 3.351580 7.731196 38 H 11.850242 9.949157 9.792925 4.098168 5.634814 39 H 13.955182 12.178188 11.884977 5.846529 3.488493 40 H 12.501467 11.272636 10.566453 4.859361 3.489096 41 H 10.075240 8.793150 8.119339 2.464874 5.650918 42 H 3.931898 3.305289 2.070070 4.944797 12.131339 43 H 4.146465 2.795803 2.086339 5.124095 12.450908 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481597 2.537220 0.000000 14 C 4.059177 3.622707 1.516470 0.000000 15 C 4.633033 4.123460 2.682267 1.560293 0.000000 16 C 5.030255 5.058288 3.891180 2.586488 1.481838 17 C 5.725697 5.740934 4.981283 3.820165 2.454487 18 C 6.271953 5.857445 5.295032 4.365229 2.817962 19 C 5.713457 4.910249 4.480468 3.866197 2.422314 20 C 4.787964 3.853567 3.152908 2.665626 1.472107 21 C 5.473354 4.790317 2.596708 1.470019 1.577043 22 C 6.611664 6.176004 3.880858 2.616199 2.672100 23 C 8.507380 8.406282 6.081958 4.784121 4.869898 24 C 8.798353 8.378443 6.035634 4.829421 4.724513 25 C 10.197686 9.648460 7.314619 6.184698 5.966117 26 C 11.283475 10.872596 8.496770 7.330626 7.183765 27 C 12.575693 12.064490 9.701446 8.582096 8.362421 28 C 12.883268 12.165400 9.875639 8.846298 8.508280 29 C 11.955090 11.094488 8.888437 7.933235 7.519113 30 C 10.589740 9.789790 7.559245 6.561993 6.185632 31 C 14.282485 13.504281 11.237975 10.244403 9.870517 32 H 1.080343 3.137247 4.463867 4.874703 5.396157 33 H 3.152568 1.080367 2.872639 4.071153 4.444079 34 H 5.140159 5.498950 4.171108 2.766751 2.224459 35 H 7.335223 6.905216 6.325663 5.357362 3.799883 36 H 5.941488 4.880461 2.758623 2.181823 2.210453 37 H 9.280164 9.329297 7.023678 5.723078 5.842959 38 H 11.212133 10.988940 8.597621 7.384298 7.353590 39 H 13.429302 13.006004 10.618704 9.477073 9.300870 40 H 12.384500 11.373760 9.273052 8.416215 7.922947 41 H 9.912780 8.976142 6.844121 5.936565 5.481752 42 H 4.144967 2.665427 1.087058 2.177444 2.910830 43 H 3.901369 3.166787 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416294 1.453307 0.000000 19 C 2.757726 2.368356 1.345727 0.000000 20 C 2.442590 2.734030 2.358885 1.332417 0.000000 21 C 2.635821 3.734209 4.061915 3.636031 2.650330 22 C 3.089268 4.138386 4.658978 4.589446 3.875585 23 C 4.716443 5.575397 6.319416 6.622366 6.135455 24 C 4.823273 5.569214 6.005710 6.185576 5.771792 25 C 6.079858 6.651094 6.899591 7.103641 6.838643 26 C 7.148254 7.703440 8.065908 8.383610 8.141361 27 C 8.356242 8.808366 9.037774 9.355473 9.204842 28 C 8.637641 8.994438 8.998136 9.221681 9.153093 29 C 7.788406 8.122757 7.979236 8.084520 8.025709 30 C 6.477170 6.911401 6.863755 6.943198 6.785754 31 C 10.003877 10.288927 10.209375 10.437149 10.436902 32 H 5.549855 6.165098 6.837453 6.435453 5.622527 33 H 5.552765 6.155615 6.029475 4.912359 3.901257 34 H 1.082984 2.110057 3.400788 3.840445 3.432865 35 H 3.303887 2.190824 1.088551 2.162303 3.331273 36 H 3.477963 4.390099 4.380193 3.704274 2.727367 37 H 5.537887 6.339835 7.173451 7.582867 7.140231 38 H 7.196015 7.822467 8.368534 8.753662 8.450874 39 H 9.216554 9.667608 9.969168 10.347065 10.199088 40 H 8.287995 8.536804 8.212790 8.232677 8.247342 41 H 5.932962 6.345861 6.148286 6.087806 5.927035 42 H 4.315277 5.254619 5.273158 4.257595 2.956525 43 H 4.670777 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424047 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587727 2.539723 1.475188 0.000000 26 C 6.100108 4.722884 3.020657 2.507198 1.401372 27 C 7.285084 5.974881 4.404468 3.778444 2.422091 28 C 7.450743 6.306166 5.207412 4.267471 2.792394 29 C 6.488823 5.518156 4.955097 3.765075 2.422232 30 C 5.126977 4.131836 3.774124 2.485889 1.400732 31 C 8.831632 7.726841 6.621230 5.705454 4.230389 32 H 6.299063 7.326569 9.052288 9.464437 10.893429 33 H 5.004828 6.456632 8.791229 8.601163 9.775351 34 H 2.959508 3.056504 4.259522 4.668628 6.013155 35 H 4.878548 5.282726 6.697723 6.297147 7.005820 36 H 1.085497 2.132418 4.487385 3.914002 4.948093 37 H 4.931589 3.482931 1.080121 2.212840 2.945397 38 H 6.296660 4.842524 2.719425 2.734981 2.162686 39 H 8.230247 6.869657 5.065793 4.654204 3.406304 40 H 6.950410 6.155815 5.898597 4.635085 3.406622 41 H 4.470067 3.733623 4.042120 2.677022 2.147236 42 H 2.751391 4.143556 6.477288 6.201077 7.347386 43 H 3.086800 4.116120 6.092348 6.138903 7.417063 26 27 28 29 30 26 C 0.000000 27 C 1.385650 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790506 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407756 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916733 13.236454 13.617345 12.743359 11.368042 33 H 11.057283 12.179679 12.161488 11.017321 9.768090 34 H 6.935349 8.214652 8.668457 7.962469 6.634584 35 H 8.117191 8.972919 8.855443 7.858378 6.870088 36 H 6.270215 7.334677 7.315575 6.227776 4.936420 37 H 2.909437 4.244477 5.282998 5.313727 4.315791 38 H 1.084508 2.132989 3.385668 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408779 3.874877 40 H 3.874710 3.408943 2.155566 1.084227 2.150310 41 H 3.394411 3.874165 3.393574 2.147391 1.083391 42 H 8.611496 9.726649 9.747573 8.659239 7.390375 43 H 8.515181 9.731317 9.979148 9.069443 7.753364 31 32 33 34 35 31 C 0.000000 32 H 15.030044 0.000000 33 H 13.451944 4.168720 0.000000 34 H 10.064734 5.530147 6.128830 0.000000 35 H 9.980478 7.868283 7.020425 4.186041 0.000000 36 H 8.634845 6.864904 4.859360 3.970500 5.126512 37 H 6.625223 9.746608 9.768492 4.953090 7.493746 38 H 4.586469 11.771446 11.271173 6.822302 8.481238 39 H 2.674091 14.050152 13.159899 8.994233 9.885467 40 H 2.674128 13.217779 11.199120 8.582387 8.028782 41 H 4.600056 10.739636 8.883747 6.241483 6.196385 42 H 11.056212 5.194192 2.568073 4.799454 6.245797 43 H 11.341473 4.809043 3.515635 4.756479 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.621946 2.243524 0.000000 39 H 8.334997 4.695131 2.459677 0.000000 40 H 6.548309 6.336482 4.959114 4.301789 0.000000 41 H 4.130457 4.790714 4.296397 4.958222 2.482533 42 H 2.486070 7.483304 8.843302 10.695868 8.924244 43 H 3.240731 6.969161 8.548008 10.602277 9.506686 41 42 43 41 H 0.000000 42 H 6.570571 0.000000 43 H 7.122678 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276188 0.0637678 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2458284034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000065 0.000023 -0.000019 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2388 2008. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000104 -0.000001115 2 9 0.000000011 0.000001682 0.000000080 3 9 0.000000316 0.000001494 0.000000926 4 8 0.000000348 0.000001384 0.000000327 5 1 -0.000000055 0.000001443 -0.000002299 6 7 -0.000000320 0.000001653 0.000000843 7 7 -0.000000225 0.000002487 -0.000000526 8 7 0.000000218 0.000000983 0.000000380 9 7 -0.000000538 -0.000000834 -0.000000026 10 7 -0.000000049 -0.000003934 0.000000552 11 6 0.000000866 0.000003458 -0.000001800 12 6 0.000000045 0.000002147 -0.000000290 13 6 -0.000000012 0.000000807 -0.000000193 14 6 -0.000000057 0.000000361 0.000000193 15 6 -0.000000270 0.000001336 -0.000000488 16 6 0.000000300 0.000000368 -0.000000092 17 6 0.000000637 0.000002098 0.000000329 18 6 0.000000347 0.000000946 0.000000992 19 6 -0.000000427 0.000001253 0.000001520 20 6 -0.000000041 0.000000808 0.000000770 21 6 0.000000635 0.000000057 0.000000593 22 6 -0.000000441 -0.000000727 -0.000000426 23 6 -0.000000039 -0.000000686 -0.000000712 24 6 0.000000143 -0.000000958 -0.000000617 25 6 -0.000000076 -0.000001835 -0.000000100 26 6 -0.000000334 -0.000001652 0.000000009 27 6 0.000000203 -0.000003017 -0.000001058 28 6 -0.000000165 -0.000002290 0.000000811 29 6 -0.000000263 -0.000003093 0.000000515 30 6 -0.000000005 -0.000001317 0.000000647 31 6 -0.000000354 -0.000003350 0.000000612 32 1 0.000000125 0.000002825 -0.000000838 33 1 0.000000220 0.000001993 0.000000521 34 1 -0.000000070 0.000001242 -0.000000553 35 1 0.000000186 0.000001212 0.000001099 36 1 -0.000000034 0.000000139 0.000000338 37 1 -0.000000179 -0.000000975 -0.000001111 38 1 -0.000000247 -0.000002252 -0.000001311 39 1 -0.000000277 -0.000002974 -0.000000517 40 1 -0.000000045 -0.000002373 0.000001253 41 1 -0.000000100 -0.000001689 0.000000775 42 1 -0.000000036 0.000000924 0.000000355 43 1 0.000000090 0.000000751 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003934 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001226 RMS 0.000000248 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 23 24 25 26 27 28 29 30 43 44 46 56 57 DE= 1.73D-11 DEPred=-1.05D-10 R=-1.64D-01 Trust test=-1.64D-01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00012 0.00178 0.00270 0.00677 0.00859 Eigenvalues --- 0.00975 0.01396 0.01468 0.01602 0.01781 Eigenvalues --- 0.01802 0.01891 0.01902 0.02026 0.02084 Eigenvalues --- 0.02100 0.02120 0.02144 0.02160 0.02184 Eigenvalues --- 0.02191 0.02206 0.02219 0.02248 0.02360 Eigenvalues --- 0.02458 0.02476 0.02523 0.02589 0.02601 Eigenvalues --- 0.02942 0.03216 0.04443 0.05111 0.05688 Eigenvalues --- 0.05774 0.05929 0.06702 0.06711 0.07386 Eigenvalues --- 0.07957 0.08357 0.09068 0.10221 0.12265 Eigenvalues --- 0.12872 0.13358 0.14653 0.15671 0.15948 Eigenvalues --- 0.15994 0.16002 0.16008 0.16031 0.16070 Eigenvalues --- 0.16221 0.17173 0.18150 0.19388 0.20614 Eigenvalues --- 0.21928 0.22156 0.22686 0.22943 0.23624 Eigenvalues --- 0.23928 0.24199 0.24479 0.24618 0.25064 Eigenvalues --- 0.25654 0.25852 0.26329 0.27523 0.28620 Eigenvalues --- 0.29532 0.29956 0.30465 0.32173 0.32748 Eigenvalues --- 0.33293 0.33801 0.34323 0.34734 0.34975 Eigenvalues --- 0.35027 0.35285 0.35300 0.35411 0.35429 Eigenvalues --- 0.35462 0.35497 0.35572 0.35733 0.35949 Eigenvalues --- 0.36103 0.36735 0.38880 0.39901 0.42038 Eigenvalues --- 0.42527 0.44117 0.45518 0.45808 0.46291 Eigenvalues --- 0.46696 0.47367 0.47950 0.49358 0.49944 Eigenvalues --- 0.50924 0.51263 0.51719 0.52277 0.54207 Eigenvalues --- 0.55000 0.55612 0.56674 0.59010 0.60924 Eigenvalues --- 0.64347 0.69451 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.12215341D-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: 0.39864 0.60136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49606 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00001 -0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58549 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00001 -0.00000 -0.00001 1.87030 A3 1.79474 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 -0.00000 2.27367 A8 1.94953 0.00000 -0.00000 0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A13 2.21689 -0.00000 -0.00000 0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88806 -0.00000 -0.00000 0.00000 -0.00000 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97943 -0.00000 -0.00000 0.00000 -0.00000 1.97942 A22 2.00622 0.00000 -0.00000 0.00000 0.00000 2.00622 A23 2.00184 0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11754 0.00000 -0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 0.00000 2.10818 A26 2.03240 0.00000 0.00000 -0.00000 0.00000 2.03240 A27 2.14726 -0.00000 0.00000 0.00000 0.00000 2.14727 A28 1.94711 0.00000 0.00000 -0.00000 0.00000 1.94711 A29 2.07663 0.00000 -0.00000 -0.00000 -0.00000 2.07662 A30 2.10650 -0.00000 -0.00000 0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 -0.00000 0.00000 2.08532 A33 2.09755 0.00000 0.00000 -0.00000 0.00000 2.09756 A34 2.10984 0.00000 -0.00000 0.00000 0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 0.00000 2.08152 A37 2.01644 -0.00000 0.00000 -0.00000 0.00000 2.01644 A38 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 A39 2.18132 0.00000 -0.00000 0.00000 0.00000 2.18132 A40 2.15505 0.00000 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2.11653 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08745 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10658 0.00000 0.00000 -0.00000 0.00000 2.10658 A62 2.10102 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 0.00000 0.00000 0.00000 0.00000 2.10237 A66 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00875 -0.00000 -0.00000 0.00000 -0.00000 0.00874 D2 3.13786 -0.00000 -0.00001 -0.00000 -0.00001 3.13785 D3 -0.00946 0.00000 0.00000 -0.00000 0.00000 -0.00946 D4 3.13002 0.00000 -0.00000 0.00000 -0.00000 3.13002 D5 -0.89713 -0.00000 -0.00003 -0.00000 -0.00004 -0.89717 D6 1.64617 -0.00000 -0.00004 -0.00000 -0.00004 1.64613 D7 2.86578 -0.00000 -0.00004 -0.00000 -0.00004 2.86574 D8 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D11 -3.13098 -0.00000 -0.00000 -0.00000 -0.00000 -3.13098 D12 -0.00126 0.00000 0.00000 -0.00000 0.00000 -0.00125 D13 3.13381 0.00000 0.00000 0.00001 0.00001 3.13382 D14 0.00509 -0.00000 -0.00000 0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D17 3.13391 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D18 -3.13712 -0.00000 -0.00000 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D55 -2.48077 -0.00000 -0.00000 0.00001 0.00000 -2.48077 D56 0.52193 0.00000 0.00000 0.00000 0.00001 0.52193 D57 1.23355 -0.00000 0.00001 0.00001 0.00001 1.23356 D58 -2.04693 0.00000 0.00001 0.00000 0.00001 -2.04692 D59 -0.20536 -0.00000 -0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55786 0.00000 0.00001 -0.00000 0.00000 -2.55785 D61 2.32221 -0.00000 -0.00001 -0.00000 -0.00001 2.32220 D62 -0.03029 -0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 0.00000 -0.00000 0.00000 3.13424 D64 -0.20960 -0.00000 0.00000 -0.00000 0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00000 -0.00000 -0.00000 -0.02241 D66 2.91693 -0.00000 -0.00000 -0.00000 -0.00001 2.91693 D67 -2.83271 0.00000 -0.00001 0.00000 -0.00000 -2.83271 D68 0.51039 -0.00000 -0.00001 0.00000 -0.00001 0.51038 D69 0.50700 0.00000 -0.00000 0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 -0.00001 0.00000 -0.00000 -2.43310 D71 -0.27127 0.00000 0.00001 -0.00000 0.00001 -0.27126 D72 2.65367 0.00000 0.00001 -0.00000 0.00001 2.65368 D73 2.74442 0.00000 -0.00000 -0.00000 -0.00001 2.74442 D74 -0.25260 -0.00000 -0.00001 0.00000 -0.00001 -0.25261 D75 -0.11647 0.00000 0.00005 -0.00000 0.00005 -0.11642 D76 3.01195 0.00000 0.00005 -0.00001 0.00004 3.01199 D77 1.20284 0.00000 0.00005 -0.00000 0.00005 1.20289 D78 -1.95192 0.00000 0.00004 -0.00001 0.00004 -1.95188 D79 -2.73327 0.00000 0.00004 0.00000 0.00004 -2.73323 D80 0.39515 0.00000 0.00003 -0.00000 0.00003 0.39518 D81 0.00874 -0.00000 -0.00000 0.00000 -0.00000 0.00874 D82 -3.13950 -0.00000 -0.00001 0.00000 -0.00000 -3.13950 D83 -3.13051 -0.00000 0.00000 0.00000 0.00000 -3.13051 D84 0.00443 -0.00000 0.00000 0.00000 0.00000 0.00443 D85 -3.04500 -0.00000 0.00002 0.00001 0.00004 -3.04497 D86 0.09781 0.00000 0.00003 0.00001 0.00004 0.09784 D87 0.10352 0.00000 0.00003 0.00001 0.00004 0.10356 D88 -3.03686 0.00000 0.00003 0.00001 0.00004 -3.03682 D89 -3.13468 0.00000 0.00000 -0.00000 0.00000 -3.13468 D90 0.01366 0.00000 0.00000 -0.00000 0.00000 0.01366 D91 0.00570 -0.00000 0.00000 0.00000 0.00000 0.00570 D92 -3.12915 -0.00000 0.00000 0.00000 0.00000 -3.12914 D93 3.13595 -0.00000 -0.00001 0.00000 -0.00000 3.13594 D94 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 -0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 0.00000 -0.00000 0.00000 -0.00291 D98 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D99 3.13203 0.00000 0.00000 -0.00000 -0.00000 3.13203 D100 -0.00631 0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 -0.00000 -0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 0.00000 -0.00000 -0.00256 D105 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 -0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-8.568167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636726 5.304946 7.292570 2 9 0 -1.112298 7.929072 3.839521 3 9 0 3.889974 9.619451 3.879549 4 8 0 3.111832 5.625455 4.902885 5 1 0 3.255918 5.387751 3.965283 6 7 0 5.261727 7.451459 0.951954 7 7 0 4.353226 6.048851 2.459988 8 7 0 4.952827 7.085625 3.083801 9 7 0 2.052617 7.543064 8.479016 10 7 0 -0.385634 9.409246 15.450069 11 6 0 4.561711 6.314275 1.182976 12 6 0 5.485967 7.911032 2.171195 13 6 0 4.938216 7.172728 4.536011 14 6 0 3.537375 6.927695 5.062588 15 6 0 2.418963 8.007015 4.925716 16 6 0 1.062351 7.513038 4.591901 17 6 0 0.117085 8.365667 4.152911 18 6 0 0.347586 9.796789 4.257126 19 6 0 1.635773 10.182309 4.203004 20 6 0 2.660548 9.346073 4.363882 21 6 0 3.072384 7.578962 6.295710 22 6 0 2.291686 6.919491 7.363174 23 6 0 1.000623 5.525914 8.868863 24 6 0 1.320298 6.766178 9.349989 25 6 0 0.952460 7.318227 10.667607 26 6 0 0.309227 6.531045 11.632199 27 6 0 -0.038271 7.064017 12.863137 28 6 0 0.260206 8.402467 13.146049 29 6 0 0.906421 9.198352 12.194111 30 6 0 1.248222 8.654716 10.964882 31 6 0 -0.097559 8.960126 14.422313 32 1 0 4.195816 5.665588 0.400372 33 1 0 6.012100 8.815920 2.438693 34 1 0 0.832048 6.462238 4.716941 35 1 0 -0.482216 10.433464 4.558813 36 1 0 3.700042 8.372135 6.689698 37 1 0 0.432897 4.739079 9.343456 38 1 0 0.080993 5.490709 11.427823 39 1 0 -0.535489 6.451428 13.606582 40 1 0 1.135504 10.233707 12.420188 41 1 0 1.748235 9.261591 10.219613 42 1 0 5.324492 8.148014 4.821149 43 1 0 5.582395 6.391092 4.947691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134854 0.000000 3 F 5.944812 5.280313 0.000000 4 O 2.826527 4.927542 4.195799 0.000000 5 H 3.701281 5.055239 4.279797 0.977938 0.000000 6 N 7.612593 7.013869 3.892648 4.854503 4.166811 7 N 5.593444 5.942247 3.870264 2.772737 1.976625 8 N 5.646334 6.169949 2.860620 2.971604 2.557203 9 N 2.567059 5.629442 5.370508 4.193790 5.144618 10 N 9.353075 11.727054 12.337016 11.738502 12.701718 11 C 6.848461 6.469867 4.318208 4.051462 3.210104 12 C 6.916417 6.805934 2.895577 4.280480 3.815601 13 C 4.689037 6.137254 2.741570 2.421638 2.518333 14 C 3.349418 4.911020 2.961327 1.379283 1.911733 15 C 3.676285 3.695362 2.420390 2.480407 2.912639 16 C 3.535420 2.338431 3.597204 2.803578 3.117889 17 C 4.640559 1.341720 3.985146 4.127921 4.330757 18 C 5.572473 2.407077 3.566865 5.045601 5.289913 19 C 5.773568 3.572267 2.345816 4.840816 5.066475 20 C 5.094716 4.064138 1.349371 3.786447 4.022643 21 C 2.868099 4.864875 3.266479 2.399522 3.204057 22 C 1.743764 5.002249 4.688278 2.898308 3.849888 23 C 1.714104 5.961031 7.070972 4.494006 5.399125 24 C 2.543285 6.134746 6.683570 4.928243 5.885724 25 C 3.989034 7.159548 7.746118 6.384386 7.345325 26 C 4.700846 8.043696 9.080946 7.345635 8.292871 27 C 6.077101 9.128390 10.132433 8.680911 9.635007 28 C 6.764071 9.419095 10.026180 9.153869 10.116782 29 C 6.302147 8.688238 8.843690 8.413762 9.367733 30 C 4.985757 7.541180 7.623091 7.028319 7.981121 31 C 8.197641 10.681211 11.290926 10.584882 11.548037 32 H 7.360801 6.717677 5.275532 4.631334 3.697187 33 H 7.418285 7.314771 2.687964 4.966172 4.656109 34 H 2.936103 2.588813 4.474386 2.435609 2.755840 35 H 6.185875 2.680740 4.498896 6.012697 6.307547 36 H 3.745447 5.610564 3.080391 3.329105 4.065246 37 H 2.444493 6.546525 8.100845 5.261276 6.108598 38 H 4.422118 8.059274 9.409106 7.195759 8.110503 39 H 6.774930 9.895030 11.146132 9.473094 10.414453 40 H 7.129963 9.164704 8.994827 9.036132 9.973207 41 H 4.922911 7.117853 6.701606 6.583956 7.509753 42 H 5.271677 6.514891 2.260438 3.356464 3.553949 43 H 4.716617 6.957898 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614694 6.142379 0.000000 10 N 15.681868 14.229942 13.668321 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812661 15.414442 12 C 1.322134 2.198687 1.341038 7.191099 14.596193 13 C 3.609407 2.432116 1.454894 4.900114 12.347553 14 C 4.488322 2.865573 2.438041 3.775602 11.377516 15 C 4.917391 3.695348 3.265284 3.602138 10.981531 16 C 5.557676 4.185541 4.194384 4.011383 11.117198 17 C 6.127744 5.116494 5.115262 4.810213 11.356389 18 C 6.369735 5.772512 5.471321 5.080429 11.223626 19 C 5.583405 5.244820 4.673855 5.042187 11.453392 20 C 4.690090 4.166730 3.464502 4.533735 11.497251 21 C 5.776263 4.323721 3.754439 2.409987 9.955407 22 C 7.085752 5.389730 5.042054 1.300424 8.874954 23 C 9.194682 7.251695 7.177713 2.308152 7.766225 24 C 9.302229 7.562098 7.249995 1.377838 6.863453 25 C 10.629273 8.974493 8.577363 2.459843 5.388395 26 C 11.808559 10.035730 9.744008 3.742480 4.831461 27 C 13.042867 11.337606 10.979387 4.880760 3.508986 28 C 13.214219 11.682646 11.180501 5.072722 2.596002 29 C 12.182217 10.795970 10.189935 4.225597 3.509295 30 C 10.854252 9.421508 8.848593 2.839428 4.832774 31 C 14.575617 13.091303 12.553168 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566371 16.170901 33 H 2.152953 3.226296 2.128883 7.333701 14.511339 34 H 5.897096 4.202786 4.476224 4.100145 11.196770 35 H 7.409094 6.856486 6.551594 5.490700 10.939736 36 H 6.017326 4.869778 4.028284 2.569636 9.721752 37 H 10.054448 8.029110 8.069655 3.351579 7.731182 38 H 11.850248 9.949148 9.792918 4.098161 5.634815 39 H 13.955192 12.178183 11.884980 5.846528 3.488494 40 H 12.501480 11.272636 10.566480 4.859371 3.489095 41 H 10.075252 8.793148 8.119363 2.464885 5.650918 42 H 3.931896 3.305288 2.070069 4.944807 12.131372 43 H 4.146459 2.795827 2.086341 5.124123 12.450967 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622722 1.516470 0.000000 15 C 4.633016 4.123484 2.682265 1.560292 0.000000 16 C 5.030240 5.058320 3.891178 2.586488 1.481837 17 C 5.725680 5.740974 4.981282 3.820165 2.454485 18 C 6.271933 5.857487 5.295032 4.365229 2.817961 19 C 5.713437 4.910290 4.480469 3.866198 2.422313 20 C 4.787941 3.853597 3.152908 2.665627 1.472106 21 C 5.473351 4.790332 2.596709 1.470019 1.577046 22 C 6.611667 6.176021 3.880864 2.616201 2.672098 23 C 8.507392 8.406299 6.081961 4.784123 4.869903 24 C 8.798356 8.378459 6.035644 4.829423 4.724503 25 C 10.197687 9.648478 7.314635 6.184702 5.966102 26 C 11.283477 10.872608 8.496775 7.330625 7.183758 27 C 12.575695 12.064504 9.701457 8.582097 8.362409 28 C 12.883268 12.165423 9.875666 8.846306 8.508260 29 C 11.955088 11.094516 8.888476 7.933248 7.519084 30 C 10.589738 9.789816 7.559281 6.562004 6.185602 31 C 14.282484 13.504305 11.238006 10.244412 9.870494 32 H 1.080343 3.137247 4.463871 4.874701 5.396131 33 H 3.152567 1.080367 2.872638 4.071177 4.444125 34 H 5.140154 5.498980 4.171109 2.766752 2.224460 35 H 7.335202 6.905259 6.325663 5.357362 3.799883 36 H 5.941485 4.880473 2.758626 2.181823 2.210454 37 H 9.280182 9.329316 7.023680 5.723081 5.842969 38 H 11.212135 10.988943 8.597609 7.384289 7.353590 39 H 13.429305 13.006016 10.618708 9.477071 9.300863 40 H 12.384496 11.373794 9.273103 8.416232 7.922911 41 H 9.912775 8.976173 6.844169 5.936581 5.481713 42 H 4.144965 2.665426 1.087058 2.177443 2.910827 43 H 3.901381 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635820 3.734205 4.061909 3.636026 2.650331 22 C 3.089259 4.138370 4.658959 4.589431 3.875579 23 C 4.716448 5.575396 6.319410 6.622361 6.135456 24 C 4.823250 5.569174 6.005665 6.185541 5.771775 25 C 6.079822 6.651034 6.899522 7.103589 6.838617 26 C 7.148238 7.703408 8.065869 8.383578 8.141347 27 C 8.356215 8.808318 9.037718 9.355430 9.204822 28 C 8.637591 8.994352 8.998040 9.221609 9.153059 29 C 7.788337 8.122642 7.979107 8.084423 8.025663 30 C 6.477104 6.911293 6.863633 6.943107 6.785709 31 C 10.003822 10.288832 10.209269 10.437070 10.436865 32 H 5.549828 6.165064 6.837415 6.435417 5.622492 33 H 5.552821 6.155686 6.029555 4.912439 3.901322 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390092 4.380183 3.704265 2.727365 37 H 5.537900 6.339845 7.173455 7.582869 7.140237 38 H 7.196020 7.822470 8.368529 8.753654 8.450870 39 H 9.216538 9.667577 9.969131 10.347034 10.199074 40 H 8.287911 8.536663 8.212629 8.232558 8.247285 41 H 5.932876 6.345723 6.148130 6.087688 5.926976 42 H 4.315275 5.254617 5.273156 4.257594 2.956524 43 H 4.670776 5.865171 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865752 3.587728 2.539721 1.475188 0.000000 26 C 6.100104 4.722881 3.020652 2.507197 1.401372 27 C 7.285083 5.974879 4.404462 3.778442 2.422091 28 C 7.450748 6.306169 5.207407 4.267471 2.792394 29 C 6.488832 5.518162 4.955093 3.765075 2.422231 30 C 5.126986 4.131843 3.774123 2.485890 1.400732 31 C 8.831638 7.726844 6.621225 5.705453 4.230389 32 H 6.299056 7.326568 9.052299 9.464436 10.893424 33 H 5.004856 6.456659 8.791253 8.601189 9.775381 34 H 2.959508 3.056497 4.259528 4.668608 6.013123 35 H 4.878543 5.282706 6.697716 6.297096 7.005738 36 H 1.085497 2.132420 4.487382 3.914004 4.948100 37 H 4.931590 3.482931 1.080121 2.212839 2.945390 38 H 6.296650 4.842515 2.719418 2.734976 2.162685 39 H 8.230244 6.869653 5.065786 4.654202 3.406304 40 H 6.950424 6.155824 5.898594 4.635086 3.406621 41 H 4.470081 3.733633 4.042119 2.677024 2.147235 42 H 2.751389 4.143558 6.477286 6.201083 7.347399 43 H 3.086802 4.116131 6.092353 6.138924 7.417096 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916733 13.236450 13.617335 12.743344 11.368028 33 H 11.057304 12.179704 12.161525 11.017368 9.768133 34 H 6.935335 8.214628 8.668412 7.962407 6.634526 35 H 8.117145 8.972851 8.855324 7.858218 6.869941 36 H 6.270212 7.334679 7.315590 6.227802 4.936444 37 H 2.909429 4.244465 5.282986 5.313715 4.315784 38 H 1.084509 2.132990 3.385669 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611496 9.726656 9.747599 8.659279 7.390411 43 H 8.515195 9.731342 9.979199 9.069512 7.753428 31 32 33 34 35 31 C 0.000000 32 H 15.030032 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064684 5.530131 6.128880 0.000000 35 H 9.980347 7.868244 7.020506 4.186041 0.000000 36 H 8.634862 6.864896 4.859383 3.970499 5.126503 37 H 6.625210 9.746627 9.768515 4.953105 7.493749 38 H 4.586470 11.771449 11.271181 6.822308 8.481234 39 H 2.674091 14.050152 13.159919 8.994220 9.885422 40 H 2.674128 13.217760 11.199176 8.582312 8.028582 41 H 4.600057 10.739617 8.883799 6.241408 6.196197 42 H 11.056243 5.194191 2.568073 4.799453 6.245796 43 H 11.341529 4.809060 3.515609 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621930 2.243517 0.000000 39 H 8.334994 4.695120 2.459679 0.000000 40 H 6.548345 6.336471 4.959114 4.301788 0.000000 41 H 4.130494 4.790707 4.296396 4.958222 2.482535 42 H 2.486069 7.483302 8.843285 10.695868 8.924299 43 H 3.240737 6.969163 8.547996 10.602289 9.506773 41 42 43 41 H 0.000000 42 H 6.570622 0.000000 43 H 7.122760 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276210 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2467609078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000015 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2101 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3214 3091. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000000124 -0.000001064 2 9 0.000000011 0.000001495 0.000000032 3 9 0.000000109 0.000001302 0.000001026 4 8 -0.000000053 0.000000821 -0.000000973 5 1 0.000000002 0.000001315 -0.000000901 6 7 0.000000122 0.000002600 -0.000000102 7 7 0.000000104 0.000001955 -0.000000622 8 7 0.000000074 0.000001588 -0.000000272 9 7 -0.000000019 -0.000000728 0.000000057 10 7 -0.000000175 -0.000003873 0.000000763 11 6 0.000000113 0.000002564 -0.000000527 12 6 0.000000150 0.000002107 0.000000460 13 6 -0.000000009 0.000000996 -0.000000044 14 6 0.000000175 0.000000895 -0.000000337 15 6 0.000000021 0.000000848 0.000000254 16 6 0.000000029 0.000001100 -0.000000064 17 6 0.000000249 0.000001504 0.000000361 18 6 0.000000103 0.000001256 0.000000953 19 6 0.000000166 0.000001225 0.000001235 20 6 0.000000290 0.000001195 0.000000689 21 6 -0.000000035 0.000000235 0.000000111 22 6 0.000000004 -0.000000240 -0.000000379 23 6 -0.000000144 -0.000000901 -0.000000938 24 6 -0.000000104 -0.000001058 -0.000000469 25 6 -0.000000109 -0.000001643 -0.000000142 26 6 -0.000000185 -0.000002136 -0.000000555 27 6 -0.000000217 -0.000002679 -0.000000291 28 6 -0.000000139 -0.000002878 0.000000252 29 6 -0.000000071 -0.000002330 0.000000760 30 6 -0.000000067 -0.000001935 0.000000415 31 6 -0.000000154 -0.000003295 0.000000629 32 1 0.000000101 0.000002941 -0.000000834 33 1 0.000000167 0.000001926 0.000000672 34 1 0.000000016 0.000001064 -0.000000555 35 1 0.000000201 0.000001215 0.000001229 36 1 0.000000025 0.000000070 0.000000369 37 1 -0.000000198 -0.000001059 -0.000001402 38 1 -0.000000235 -0.000001984 -0.000001016 39 1 -0.000000258 -0.000002990 -0.000000619 40 1 -0.000000033 -0.000002506 0.000001187 41 1 -0.000000019 -0.000001490 0.000000773 42 1 0.000000104 0.000000853 0.000000331 43 1 0.000000001 0.000000779 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003873 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000037 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 23 24 25 26 27 28 29 30 43 44 46 58 DE= -3.18D-11 DEPred=-8.57D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00014 0.00168 0.00241 0.00634 0.00846 Eigenvalues --- 0.01023 0.01373 0.01485 0.01593 0.01787 Eigenvalues --- 0.01799 0.01890 0.01910 0.02005 0.02085 Eigenvalues --- 0.02102 0.02140 0.02147 0.02163 0.02183 Eigenvalues --- 0.02189 0.02206 0.02220 0.02246 0.02365 Eigenvalues --- 0.02465 0.02476 0.02521 0.02593 0.02621 Eigenvalues --- 0.02939 0.03190 0.04395 0.05195 0.05721 Eigenvalues --- 0.05756 0.05921 0.06651 0.06716 0.07380 Eigenvalues --- 0.08018 0.08349 0.09137 0.10136 0.12507 Eigenvalues --- 0.13135 0.13815 0.14750 0.15688 0.15959 Eigenvalues --- 0.15992 0.16001 0.16010 0.16037 0.16069 Eigenvalues --- 0.16218 0.17161 0.18116 0.19477 0.20778 Eigenvalues --- 0.21922 0.22195 0.22828 0.22999 0.23769 Eigenvalues --- 0.23906 0.24168 0.24504 0.24655 0.25125 Eigenvalues --- 0.25358 0.25930 0.26224 0.27718 0.28648 Eigenvalues --- 0.29516 0.30009 0.30595 0.32214 0.32812 Eigenvalues --- 0.33315 0.33896 0.34339 0.34809 0.34973 Eigenvalues --- 0.35044 0.35284 0.35299 0.35404 0.35430 Eigenvalues --- 0.35466 0.35490 0.35572 0.35726 0.35951 Eigenvalues --- 0.36110 0.36866 0.39113 0.40231 0.42063 Eigenvalues --- 0.42523 0.44575 0.45500 0.45809 0.46515 Eigenvalues --- 0.46631 0.47804 0.47954 0.49535 0.50229 Eigenvalues --- 0.50850 0.51497 0.51773 0.52391 0.54261 Eigenvalues --- 0.54963 0.55631 0.56705 0.59057 0.61098 Eigenvalues --- 0.64332 0.69211 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.47804486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14560 0.85440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 -0.00000 0.00001 0.00000 2.98019 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 0.00000 0.00000 -0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51791 R32 2.79262 -0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00001 -0.00000 1.87030 A3 1.79475 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0.00000 -0.00000 0.00000 -0.00000 3.14161 D1 0.00874 0.00000 0.00000 -0.00000 -0.00000 0.00874 D2 3.13785 0.00000 0.00001 -0.00001 -0.00000 3.13785 D3 -0.00946 -0.00000 -0.00000 0.00000 0.00000 -0.00946 D4 3.13002 -0.00000 0.00000 0.00000 0.00000 3.13003 D5 -0.89717 0.00000 0.00003 -0.00004 -0.00001 -0.89717 D6 1.64613 0.00000 0.00004 -0.00004 -0.00001 1.64612 D7 2.86574 0.00000 0.00003 -0.00004 -0.00001 2.86573 D8 -0.00680 0.00000 -0.00000 0.00000 0.00000 -0.00680 D9 3.13451 -0.00000 -0.00000 0.00000 -0.00000 3.13451 D10 0.00560 -0.00000 -0.00000 0.00000 0.00000 0.00560 D11 -3.13098 0.00000 0.00000 -0.00000 -0.00000 -3.13098 D12 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D13 3.13382 -0.00000 -0.00001 0.00001 -0.00000 3.13382 D14 0.00508 0.00000 0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 0.00000 0.00000 -0.00000 0.00000 -3.13623 D16 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D17 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D18 -3.13713 0.00000 0.00001 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0.00000 -0.86528 D37 2.91711 0.00000 -0.00001 0.00001 0.00000 2.91711 D38 1.61312 0.00000 -0.00000 0.00001 0.00000 1.61313 D39 -0.04034 0.00000 -0.00001 0.00001 0.00000 -0.04034 D40 -2.56039 0.00000 0.00000 -0.00000 -0.00000 -2.56039 D41 2.45140 0.00000 -0.00000 0.00000 -0.00000 2.45140 D42 -0.06865 0.00000 0.00001 -0.00001 -0.00000 -0.06865 D43 0.07408 -0.00000 0.00001 -0.00001 -0.00000 0.07408 D44 2.66883 -0.00000 -0.00000 0.00001 0.00000 2.66883 D45 -2.39644 -0.00000 0.00001 -0.00001 -0.00000 -2.39645 D46 0.19831 -0.00000 -0.00000 0.00000 0.00000 0.19831 D47 -2.87198 0.00000 0.00001 -0.00001 -0.00001 -2.87199 D48 0.28457 0.00000 0.00000 -0.00001 -0.00000 0.28457 D49 -0.28301 -0.00000 0.00000 -0.00000 -0.00000 -0.28301 D50 2.87355 -0.00000 -0.00000 0.00000 -0.00000 2.87354 D51 2.29676 -0.00000 0.00001 -0.00001 -0.00001 2.29676 D52 -0.82987 -0.00000 0.00000 -0.00001 -0.00000 -0.82987 D53 0.06575 0.00000 -0.00001 0.00001 0.00000 0.06575 D54 3.06845 0.00000 -0.00001 0.00002 0.00001 3.06846 D55 -2.48077 -0.00000 -0.00000 0.00000 0.00000 -2.48077 D56 0.52193 0.00000 -0.00000 0.00001 0.00000 0.52194 D57 1.23356 -0.00000 -0.00001 0.00001 0.00000 1.23357 D58 -2.04692 0.00000 -0.00001 0.00002 0.00001 -2.04691 D59 -0.20536 -0.00000 0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 -0.00000 0.00001 0.00000 -2.55785 D61 2.32220 0.00000 0.00001 -0.00001 -0.00000 2.32220 D62 -0.03029 0.00000 0.00000 -0.00000 0.00000 -0.03029 D63 3.13424 -0.00000 -0.00000 0.00000 0.00000 3.13425 D64 -0.20960 0.00000 -0.00000 0.00000 0.00000 -0.20960 D65 -0.02241 -0.00000 0.00000 -0.00000 -0.00000 -0.02241 D66 2.91693 0.00000 0.00000 -0.00001 -0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 0.00000 0.00001 -0.00001 -0.00000 0.51038 D69 0.50699 -0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 0.00000 -0.00001 -0.00000 -2.43310 D71 -0.27126 0.00000 -0.00001 0.00001 0.00000 -0.27126 D72 2.65368 0.00000 -0.00001 0.00001 0.00000 2.65369 D73 2.74442 0.00000 0.00000 -0.00000 -0.00000 2.74442 D74 -0.25261 -0.00000 0.00001 -0.00001 -0.00000 -0.25261 D75 -0.11642 -0.00000 -0.00004 0.00006 0.00002 -0.11641 D76 3.01199 0.00000 -0.00004 0.00005 0.00002 3.01201 D77 1.20289 -0.00000 -0.00004 0.00005 0.00001 1.20290 D78 -1.95188 0.00000 -0.00003 0.00005 0.00001 -1.95187 D79 -2.73323 -0.00000 -0.00003 0.00004 0.00001 -2.73322 D80 0.39518 -0.00000 -0.00003 0.00004 0.00001 0.39519 D81 0.00874 0.00000 0.00000 -0.00000 -0.00000 0.00874 D82 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13051 0.00000 -0.00000 -0.00000 -0.00001 -3.13052 D84 0.00443 -0.00000 -0.00000 -0.00000 -0.00000 0.00443 D85 -3.04497 -0.00000 -0.00003 -0.00001 -0.00004 -3.04501 D86 0.09784 -0.00000 -0.00003 -0.00001 -0.00004 0.09780 D87 0.10356 -0.00000 -0.00003 -0.00001 -0.00005 0.10351 D88 -3.03682 -0.00000 -0.00003 -0.00001 -0.00004 -3.03686 D89 -3.13468 0.00000 -0.00000 0.00000 -0.00000 -3.13468 D90 0.01366 -0.00000 -0.00000 -0.00000 -0.00000 0.01366 D91 0.00570 0.00000 -0.00000 -0.00000 -0.00000 0.00570 D92 -3.12914 -0.00000 -0.00000 -0.00000 -0.00001 -3.12915 D93 3.13594 0.00000 0.00000 -0.00000 0.00000 3.13594 D94 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 -0.00000 0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13203 0.00000 0.00000 0.00001 0.00001 3.13203 D100 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00047 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 0.000027 0.000004 NO Predicted change in Energy=-6.120122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636767 5.304931 7.292585 2 9 0 -1.112301 7.929060 3.839552 3 9 0 3.889967 9.619451 3.879545 4 8 0 3.111844 5.625452 4.902887 5 1 0 3.255920 5.387752 3.965282 6 7 0 5.261709 7.451470 0.951943 7 7 0 4.353211 6.048861 2.459979 8 7 0 4.952822 7.085630 3.083791 9 7 0 2.052626 7.543063 8.479016 10 7 0 -0.385671 9.409261 15.450050 11 6 0 4.561689 6.314289 1.182966 12 6 0 5.485960 7.911037 2.171184 13 6 0 4.938222 7.172731 4.536002 14 6 0 3.537385 6.927693 5.062588 15 6 0 2.418968 8.007009 4.925720 16 6 0 1.062355 7.513028 4.591913 17 6 0 0.117085 8.365657 4.152933 18 6 0 0.347582 9.796779 4.257151 19 6 0 1.635767 10.182303 4.203021 20 6 0 2.660546 9.346068 4.363887 21 6 0 3.072397 7.578958 6.295712 22 6 0 2.291705 6.919484 7.363179 23 6 0 1.000659 5.525902 8.868876 24 6 0 1.320314 6.766174 9.349992 25 6 0 0.952466 7.318227 10.667606 26 6 0 0.309191 6.531058 11.632181 27 6 0 -0.038316 7.064034 12.863115 28 6 0 0.260190 8.402475 13.146039 29 6 0 0.906444 9.198348 12.194116 30 6 0 1.248254 8.654708 10.964892 31 6 0 -0.097586 8.960138 14.422298 32 1 0 4.195786 5.665606 0.400363 33 1 0 6.012099 8.815922 2.438681 34 1 0 0.832056 6.462227 4.716952 35 1 0 -0.482220 10.433452 4.558845 36 1 0 3.700053 8.372135 6.689696 37 1 0 0.432945 4.739061 9.343473 38 1 0 0.080930 5.490731 11.427794 39 1 0 -0.535566 6.451456 13.606546 40 1 0 1.135549 10.233695 12.420202 41 1 0 1.748297 9.261573 10.219635 42 1 0 5.324497 8.148017 4.821138 43 1 0 5.582405 6.391095 4.947676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134867 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826525 4.927544 4.195799 0.000000 5 H 3.701279 5.055236 4.279795 0.977938 0.000000 6 N 7.612593 7.013870 3.892643 4.854505 4.166813 7 N 5.593441 5.942238 3.870255 2.772736 1.976626 8 N 5.646332 6.169949 2.860618 2.971604 2.557204 9 N 2.567059 5.629421 5.370506 4.193790 5.144617 10 N 9.353075 11.727006 12.337011 11.738504 12.701718 11 C 6.848460 6.469860 4.318199 4.051463 3.210106 12 C 6.916417 6.805940 2.895577 4.280482 3.815604 13 C 4.689033 6.137255 2.741571 2.421638 2.518335 14 C 3.349417 4.911021 2.961328 1.379283 1.911733 15 C 3.676290 3.695362 2.420390 2.480406 2.912635 16 C 3.535430 2.338431 3.597203 2.803579 3.117883 17 C 4.640570 1.341720 3.985145 4.127922 4.330753 18 C 5.572481 2.407077 3.566864 5.045601 5.289909 19 C 5.773575 3.572267 2.345816 4.840817 5.066472 20 C 5.094721 4.064137 1.349370 3.786446 4.022639 21 C 2.868098 4.864874 3.266480 2.399522 3.204056 22 C 1.743763 5.002244 4.688279 2.898307 3.849886 23 C 1.714104 5.961029 7.070973 4.494005 5.399123 24 C 2.543285 6.134727 6.683569 4.928243 5.885723 25 C 3.989034 7.159518 7.746116 6.384386 7.345324 26 C 4.700844 8.043638 9.080940 7.345637 8.292871 27 C 6.077100 9.128330 10.132427 8.680914 9.635006 28 C 6.764071 9.419053 10.026176 9.153870 10.116781 29 C 6.302148 8.688220 8.843689 8.413763 9.367732 30 C 4.985758 7.541171 7.623091 7.028319 7.981120 31 C 8.197641 10.681165 11.290921 10.584884 11.548036 32 H 7.360801 6.717665 5.275521 4.631335 3.697188 33 H 7.418286 7.314782 2.687972 4.966174 4.656112 34 H 2.936116 2.588813 4.474385 2.435610 2.755834 35 H 6.185884 2.680739 4.498895 6.012697 6.307543 36 H 3.745446 5.610560 3.080391 3.329106 4.065247 37 H 2.444492 6.546529 8.100847 5.261274 6.108595 38 H 4.422116 8.059198 9.409100 7.195763 8.110503 39 H 6.774929 9.894954 11.146124 9.473097 10.414452 40 H 7.129964 9.164700 8.994828 9.036132 9.973205 41 H 4.922913 7.117870 6.701609 6.583954 7.509751 42 H 5.271673 6.514892 2.260440 3.356464 3.553951 43 H 4.716610 6.957899 3.798359 2.586868 2.717412 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614691 6.142381 0.000000 10 N 15.681867 14.229942 13.668326 7.617303 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414438 12 C 1.322135 2.198686 1.341038 7.191101 14.596198 13 C 3.609407 2.432117 1.454894 4.900119 12.347565 14 C 4.488322 2.865570 2.438041 3.775602 11.377518 15 C 4.917388 3.695337 3.265281 3.602133 10.981522 16 C 5.557674 4.185530 4.194381 4.011372 11.117177 17 C 6.127743 5.116484 5.115261 4.810195 11.356351 18 C 6.369735 5.772502 5.471320 5.080409 11.223583 19 C 5.583405 5.244810 4.673854 5.042172 11.453361 20 C 4.690086 4.166720 3.464499 4.533727 11.497237 21 C 5.776263 4.323717 3.754439 2.409987 9.955408 22 C 7.085752 5.389727 5.042054 1.300424 8.874955 23 C 9.194682 7.251693 7.177713 2.308152 7.766225 24 C 9.302228 7.562095 7.249996 1.377838 6.863454 25 C 10.629272 8.974491 8.577366 2.459843 5.388396 26 C 11.808559 10.035731 9.744015 3.742481 4.831461 27 C 13.042867 11.337607 10.979395 4.880761 3.508986 28 C 13.214218 11.682645 11.180506 5.072723 2.596002 29 C 12.182216 10.795967 10.189935 4.225597 3.509295 30 C 10.854250 9.421504 8.848592 2.839427 4.832774 31 C 14.575616 13.091303 12.553173 6.477199 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170893 33 H 2.152953 3.226296 2.128883 7.333706 14.511348 34 H 5.897094 4.202776 4.476221 4.100137 11.196752 35 H 7.409094 6.856476 6.551593 5.490677 10.939682 36 H 6.017325 4.869776 4.028285 2.569639 9.721758 37 H 10.054447 8.029107 8.069653 3.351579 7.731183 38 H 11.850250 9.949151 9.792928 4.098164 5.634815 39 H 13.955193 12.178185 11.884989 5.846530 3.488494 40 H 12.501477 11.272632 10.566478 4.859370 3.489095 41 H 10.075249 8.793143 8.119358 2.464883 5.650918 42 H 3.931894 3.305288 2.070069 4.944813 12.131386 43 H 4.146459 2.795832 2.086341 5.124133 12.450989 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622723 1.516470 0.000000 15 C 4.633008 4.123484 2.682264 1.560292 0.000000 16 C 5.030232 5.058321 3.891178 2.586488 1.481837 17 C 5.725672 5.740978 4.981283 3.820165 2.454484 18 C 6.271925 5.857491 5.295031 4.365229 2.817960 19 C 5.713430 4.910294 4.480469 3.866198 2.422313 20 C 4.787931 3.853598 3.152908 2.665627 1.472106 21 C 5.473349 4.790333 2.596710 1.470019 1.577047 22 C 6.611665 6.176022 3.880865 2.616200 2.672098 23 C 8.507390 8.406299 6.081960 4.784122 4.869904 24 C 8.798353 8.378460 6.035648 4.829423 4.724499 25 C 10.197684 9.648480 7.314642 6.184703 5.966096 26 C 11.283475 10.872614 8.496789 7.330628 7.183746 27 C 12.575692 12.064511 9.701472 8.582100 8.362397 28 C 12.883265 12.165427 9.875676 8.846308 8.508252 29 C 11.955084 11.094517 8.888480 7.933248 7.519082 30 C 10.589735 9.789815 7.559282 6.562004 6.185603 31 C 14.282481 13.504310 11.238017 10.244414 9.870486 32 H 1.080344 3.137247 4.463871 4.874700 5.396120 33 H 3.152567 1.080367 2.872637 4.071179 4.444130 34 H 5.140146 5.498982 4.171109 2.766753 2.224460 35 H 7.335194 6.905263 6.325663 5.357361 3.799883 36 H 5.941483 4.880473 2.758628 2.181824 2.210454 37 H 9.280180 9.329315 7.023678 5.723080 5.842972 38 H 11.212134 10.988952 8.597628 7.384294 7.353574 39 H 13.429302 13.006024 10.618727 9.477076 9.300847 40 H 12.384492 11.373793 9.273103 8.416231 7.922913 41 H 9.912771 8.976170 6.844163 5.936579 5.481721 42 H 4.144965 2.665424 1.087058 2.177443 2.910828 43 H 3.901384 3.166770 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734203 4.061906 3.636024 2.650330 22 C 3.089257 4.138365 4.658953 4.589427 3.875578 23 C 4.716448 5.575394 6.319406 6.622359 6.135456 24 C 4.823241 5.569159 6.005647 6.185529 5.771769 25 C 6.079808 6.651009 6.899495 7.103569 6.838607 26 C 7.148209 7.703363 8.065821 8.383544 8.141330 27 C 8.356186 8.808271 9.037667 9.355394 9.204804 28 C 8.637572 8.994319 8.998002 9.221582 9.153047 29 C 7.788331 8.122628 7.979089 8.084410 8.025658 30 C 6.477102 6.911286 6.863623 6.943099 6.785707 31 C 10.003802 10.288797 10.209229 10.437041 10.436852 32 H 5.549815 6.165052 6.837403 6.435406 5.622480 33 H 5.552828 6.155696 6.029566 4.912451 3.901331 34 H 1.082984 2.110058 3.400789 3.840448 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390087 4.380176 3.704259 2.727363 37 H 5.537904 6.339848 7.173456 7.582871 7.140239 38 H 7.195982 7.822411 8.368469 8.753612 8.450848 39 H 9.216501 9.667519 9.969068 10.346990 10.199053 40 H 8.287912 8.536660 8.212623 8.232553 8.247285 41 H 5.932889 6.345738 6.148143 6.087697 5.926983 42 H 4.315276 5.254617 5.273156 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539721 1.475188 0.000000 26 C 6.100106 4.722882 3.020649 2.507196 1.401372 27 C 7.285085 5.974880 4.404460 3.778442 2.422091 28 C 7.450749 6.306170 5.207407 4.267471 2.792395 29 C 6.488832 5.518163 4.955094 3.765076 2.422231 30 C 5.126985 4.131843 3.774124 2.485891 1.400732 31 C 8.831639 7.726846 6.621225 5.705454 4.230389 32 H 6.299053 7.326564 9.052296 9.464431 10.893418 33 H 5.004859 6.456662 8.791255 8.601193 9.775386 34 H 2.959510 3.056497 4.259530 4.668602 6.013111 35 H 4.878539 5.282699 6.697711 6.297074 7.005705 36 H 1.085497 2.132420 4.487382 3.914006 4.948103 37 H 4.931589 3.482930 1.080121 2.212839 2.945391 38 H 6.296653 4.842516 2.719412 2.734976 2.162685 39 H 8.230246 6.869654 5.065783 4.654202 3.406304 40 H 6.950423 6.155824 5.898596 4.635086 3.406621 41 H 4.470079 3.733633 4.042122 2.677025 2.147235 42 H 2.751390 4.143560 6.477287 6.201087 7.347407 43 H 3.086804 4.116134 6.092353 6.138933 7.417109 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916726 13.236442 13.617328 12.743338 11.368023 33 H 11.057314 12.179715 12.161533 11.017371 9.768136 34 H 6.935309 8.214602 8.668396 7.962403 6.634527 35 H 8.117086 8.972788 8.855277 7.858195 6.869928 36 H 6.270221 7.334687 7.315596 6.227802 4.936443 37 H 2.909425 4.244462 5.282987 5.313719 4.315787 38 H 1.084509 2.132990 3.385669 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147392 1.083391 42 H 8.611512 9.726673 9.747611 8.659283 7.390412 43 H 8.515221 9.731368 9.979217 9.069519 7.753431 31 32 33 34 35 31 C 0.000000 32 H 15.030025 0.000000 33 H 13.451993 4.168720 0.000000 34 H 10.064667 5.530120 6.128885 0.000000 35 H 9.980295 7.868231 7.020518 4.186041 0.000000 36 H 8.634868 6.864893 4.859385 3.970500 5.126495 37 H 6.625211 9.746624 9.768516 4.953109 7.493750 38 H 4.586470 11.771443 11.271194 6.822272 8.481161 39 H 2.674091 14.050144 13.159933 8.994187 9.885345 40 H 2.674128 13.217754 11.199177 8.582315 8.028574 41 H 4.600057 10.739613 8.883797 6.241422 6.196212 42 H 11.056256 5.194190 2.568072 4.799454 6.245795 43 H 11.341550 4.809065 3.515604 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621943 2.243505 0.000000 39 H 8.335005 4.695115 2.459679 0.000000 40 H 6.548342 6.336475 4.959114 4.301788 0.000000 41 H 4.130487 4.790713 4.296396 4.958222 2.482534 42 H 2.486072 7.483300 8.843307 10.695889 8.924298 43 H 3.240741 6.969160 8.548031 10.602323 9.506774 41 42 43 41 H 0.000000 42 H 6.570615 0.000000 43 H 7.122751 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637681 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474026562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000050 -0.000033 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 400. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 400. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 1082. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000102 -0.000000054 -0.000001043 2 9 -0.000000007 0.000001535 -0.000000014 3 9 0.000000043 0.000001289 0.000001060 4 8 0.000000019 0.000000863 -0.000001018 5 1 0.000000024 0.000001280 -0.000000818 6 7 0.000000272 0.000002774 0.000000023 7 7 0.000000122 0.000001850 -0.000000683 8 7 0.000000074 0.000001787 -0.000000236 9 7 0.000000170 -0.000000715 -0.000000215 10 7 -0.000000162 -0.000003836 0.000000831 11 6 0.000000023 0.000002451 -0.000000350 12 6 0.000000171 0.000002058 0.000000193 13 6 0.000000007 0.000000971 -0.000000044 14 6 -0.000000087 0.000000979 -0.000000354 15 6 0.000000062 0.000000990 0.000000296 16 6 0.000000257 0.000001246 0.000000061 17 6 0.000000061 0.000000983 0.000000425 18 6 -0.000000033 0.000001483 0.000000840 19 6 0.000000516 0.000001291 0.000001130 20 6 0.000000285 0.000000976 0.000000915 21 6 -0.000000168 0.000000236 -0.000000123 22 6 0.000000048 -0.000000048 -0.000000303 23 6 -0.000000227 -0.000001139 -0.000001194 24 6 -0.000000130 -0.000001045 -0.000000231 25 6 -0.000000151 -0.000001613 -0.000000218 26 6 -0.000000218 -0.000002258 -0.000000430 27 6 -0.000000220 -0.000002519 -0.000000202 28 6 -0.000000146 -0.000002806 0.000000387 29 6 -0.000000153 -0.000002403 0.000000783 30 6 -0.000000104 -0.000001825 0.000000494 31 6 -0.000000095 -0.000003486 0.000000304 32 1 0.000000106 0.000002917 -0.000000829 33 1 0.000000148 0.000001902 0.000000694 34 1 0.000000012 0.000001144 -0.000000535 35 1 0.000000119 0.000001215 0.000001259 36 1 0.000000036 -0.000000077 0.000000398 37 1 -0.000000232 -0.000001065 -0.000001380 38 1 -0.000000161 -0.000001950 -0.000000943 39 1 -0.000000168 -0.000003007 -0.000000614 40 1 -0.000000082 -0.000002522 0.000001149 41 1 -0.000000025 -0.000001459 0.000000682 42 1 0.000000089 0.000000827 0.000000333 43 1 0.000000010 0.000000780 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003836 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000086 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 22 23 24 25 26 27 28 29 30 43 44 46 59 DE= -2.09D-11 DEPred=-6.12D-12 R= 3.42D+00 Trust test= 3.42D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00000 0.00183 0.00248 0.00453 0.00602 Eigenvalues --- 0.01054 0.01236 0.01462 0.01595 0.01781 Eigenvalues --- 0.01799 0.01866 0.01897 0.02041 0.02063 Eigenvalues --- 0.02088 0.02101 0.02143 0.02157 0.02181 Eigenvalues --- 0.02188 0.02205 0.02218 0.02234 0.02329 Eigenvalues --- 0.02406 0.02491 0.02506 0.02592 0.02598 Eigenvalues --- 0.02856 0.03152 0.04348 0.05133 0.05497 Eigenvalues --- 0.05747 0.05895 0.06706 0.06735 0.07411 Eigenvalues --- 0.07825 0.08280 0.08971 0.09873 0.11467 Eigenvalues --- 0.12259 0.13027 0.14706 0.15610 0.15930 Eigenvalues --- 0.15998 0.16002 0.16007 0.16040 0.16070 Eigenvalues --- 0.16206 0.17178 0.18288 0.19102 0.20429 Eigenvalues --- 0.21672 0.21958 0.22517 0.22858 0.23688 Eigenvalues --- 0.23897 0.24207 0.24421 0.24637 0.25040 Eigenvalues --- 0.25312 0.25575 0.26153 0.27512 0.28804 Eigenvalues --- 0.29227 0.29765 0.30325 0.32229 0.32780 Eigenvalues --- 0.32897 0.33362 0.34305 0.34753 0.34970 Eigenvalues --- 0.35015 0.35274 0.35304 0.35400 0.35428 Eigenvalues --- 0.35462 0.35512 0.35579 0.35727 0.35946 Eigenvalues --- 0.36108 0.36567 0.39224 0.40188 0.42119 Eigenvalues --- 0.42519 0.44173 0.45640 0.45784 0.46262 Eigenvalues --- 0.46537 0.47484 0.47928 0.49341 0.50256 Eigenvalues --- 0.51148 0.51477 0.51839 0.52324 0.54190 Eigenvalues --- 0.54976 0.56516 0.57769 0.59066 0.61101 Eigenvalues --- 0.64346 0.70348 1.29634 Eigenvalue 1 is 1.23D-06 Eigenvector: D87 D88 D85 D86 D25 1 0.44804 0.44439 0.43110 0.42744 -0.10840 D78 D24 D77 D23 D57 1 -0.10823 -0.10727 -0.10049 -0.09748 0.09346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.10448001D-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: 0.23123 0.76877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 -0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 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0.00000 0.00000 2.11653 A59 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 0.00000 -0.00000 0.00000 2.07921 A61 2.10658 -0.00000 -0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 0.00000 -0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 0.00000 -0.00000 0.00000 2.07556 A64 2.08714 0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 -0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A68 2.09092 -0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 0.00000 -0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00874 -0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D3 -0.00946 0.00000 -0.00000 -0.00000 -0.00000 -0.00946 D4 3.13003 0.00000 -0.00000 -0.00000 -0.00000 3.13002 D5 -0.89717 0.00000 0.00000 0.00001 0.00001 -0.89716 D6 1.64612 0.00000 0.00001 0.00001 0.00001 1.64613 D7 2.86573 0.00000 0.00001 0.00001 0.00001 2.86575 D8 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D9 3.13451 0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 -0.00000 -0.00000 0.00000 -0.00000 0.00560 D11 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13098 D12 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D13 3.13382 0.00000 0.00000 -0.00000 -0.00000 3.13381 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D17 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D18 -3.13712 -0.00000 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-0.00001 -0.00000 -0.00001 3.06845 D55 -2.48077 -0.00000 -0.00000 -0.00000 -0.00000 -2.48077 D56 0.52194 -0.00000 -0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 -0.00000 -0.00000 -0.00000 -0.00000 1.23356 D58 -2.04691 -0.00000 -0.00000 -0.00000 -0.00001 -2.04692 D59 -0.20536 0.00000 -0.00000 0.00000 -0.00000 -0.20536 D60 -2.55785 0.00000 -0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 0.00000 0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 -0.00000 0.00000 0.00000 -0.03029 D63 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 -0.00000 0.00000 -0.00000 -0.20960 D65 -0.02241 -0.00000 0.00000 -0.00000 0.00000 -0.02241 D66 2.91692 0.00000 0.00000 0.00000 0.00000 2.91693 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 0.00000 0.00000 -0.00000 0.00000 0.51038 D69 0.50699 -0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 -0.00000 0.00000 0.00000 -0.27126 D72 2.65369 -0.00000 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-0.00000 0.00000 0.01366 D91 0.00570 -0.00000 0.00000 -0.00000 0.00000 0.00570 D92 -3.12915 0.00000 0.00001 -0.00000 0.00000 -3.12914 D93 3.13594 0.00000 -0.00000 0.00000 0.00000 3.13594 D94 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 -0.00000 0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D99 3.13203 -0.00000 -0.00000 0.00000 -0.00000 3.13203 D100 -0.00631 -0.00000 -0.00000 0.00000 -0.00000 -0.00632 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D103 3.13719 -0.00000 -0.00000 0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 -0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.012509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636720 5.304950 7.292567 2 9 0 -1.112299 7.929058 3.839513 3 9 0 3.889967 9.619453 3.879548 4 8 0 3.111838 5.625456 4.902889 5 1 0 3.255931 5.387749 3.965288 6 7 0 5.261720 7.451464 0.951955 7 7 0 4.353240 6.048846 2.459994 8 7 0 4.952830 7.085629 3.083803 9 7 0 2.052618 7.543064 8.479018 10 7 0 -0.385621 9.409244 15.450075 11 6 0 4.561719 6.314271 1.182981 12 6 0 5.485957 7.911041 2.171195 13 6 0 4.938217 7.172736 4.536014 14 6 0 3.537376 6.927698 5.062589 15 6 0 2.418960 8.007014 4.925714 16 6 0 1.062350 7.513032 4.591898 17 6 0 0.117083 8.365657 4.152905 18 6 0 0.347578 9.796780 4.257117 19 6 0 1.635764 10.182304 4.202998 20 6 0 2.660542 9.346071 4.363878 21 6 0 3.072381 7.578965 6.295710 22 6 0 2.291685 6.919492 7.363174 23 6 0 1.000617 5.525917 8.868860 24 6 0 1.320296 6.766179 9.349988 25 6 0 0.952460 7.318227 10.667607 26 6 0 0.309206 6.531052 11.632191 27 6 0 -0.038289 7.064023 12.863130 28 6 0 0.260213 8.402466 13.146052 29 6 0 0.906447 9.198345 12.194121 30 6 0 1.248245 8.654709 10.964892 31 6 0 -0.097549 8.960125 14.422317 32 1 0 4.195831 5.665579 0.400379 33 1 0 6.012079 8.815936 2.438691 34 1 0 0.832051 6.462231 4.716940 35 1 0 -0.482227 10.433454 4.558800 36 1 0 3.700036 8.372141 6.689697 37 1 0 0.432889 4.739082 9.343451 38 1 0 0.080952 5.490722 11.427808 39 1 0 -0.535523 6.451440 13.606568 40 1 0 1.135549 10.233694 12.420206 41 1 0 1.748273 9.261579 10.219629 42 1 0 5.324489 8.148024 4.821150 43 1 0 5.582399 6.391103 4.947696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134844 0.000000 3 F 5.944810 5.280313 0.000000 4 O 2.826528 4.927543 4.195799 0.000000 5 H 3.701281 5.055245 4.279799 0.977938 0.000000 6 N 7.612588 7.013858 3.892645 4.854500 4.166808 7 N 5.593445 5.942255 3.870271 2.772738 1.976626 8 N 5.646334 6.169948 2.860621 2.971603 2.557202 9 N 2.567059 5.629449 5.370509 4.193789 5.144618 10 N 9.353076 11.727069 12.337015 11.738501 12.701718 11 C 6.848459 6.469867 4.318212 4.051460 3.210103 12 C 6.916414 6.805923 2.895570 4.280478 3.815598 13 C 4.689040 6.137254 2.741570 2.421639 2.518332 14 C 3.349419 4.911020 2.961326 1.379283 1.911734 15 C 3.676281 3.695362 2.420390 2.480407 2.912643 16 C 3.535412 2.338431 3.597204 2.803579 3.117894 17 C 4.640550 1.341720 3.985146 4.127921 4.330763 18 C 5.572466 2.407077 3.566865 5.045601 5.289918 19 C 5.773562 3.572267 2.345816 4.840817 5.066479 20 C 5.094712 4.064138 1.349371 3.786447 4.022646 21 C 2.868098 4.864876 3.266478 2.399522 3.204057 22 C 1.743763 5.002251 4.688278 2.898307 3.849888 23 C 1.714104 5.961026 7.070970 4.494006 5.399125 24 C 2.543285 6.134749 6.683570 4.928242 5.885724 25 C 3.989034 7.159554 7.746118 6.384385 7.345325 26 C 4.700846 8.043688 9.080944 7.345635 8.292872 27 C 6.077102 9.128387 10.132432 8.680911 9.635008 28 C 6.764071 9.419106 10.026179 9.153867 10.116781 29 C 6.302147 8.688262 8.843690 8.413760 9.367732 30 C 4.985757 7.541204 7.623092 7.028317 7.981120 31 C 8.197642 10.681224 11.290925 10.584881 11.548037 32 H 7.360799 6.717680 5.275537 4.631333 3.697185 33 H 7.418281 7.314753 2.687948 4.966168 4.656106 34 H 2.936094 2.588813 4.474386 2.435610 2.755846 35 H 6.185869 2.680739 4.498895 6.012698 6.307552 36 H 3.745449 5.610565 3.080389 3.329105 4.065247 37 H 2.444492 6.546517 8.100843 5.261276 6.108598 38 H 4.422120 8.059252 9.409104 7.195762 8.110505 39 H 6.774931 9.895018 11.146129 9.473095 10.414454 40 H 7.129962 9.164739 8.994829 9.036129 9.973205 41 H 4.922910 7.117890 6.701608 6.583952 7.509751 42 H 5.271680 6.514890 2.260436 3.356464 3.553948 43 H 4.716623 6.957898 3.798357 2.586869 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614696 6.142378 0.000000 10 N 15.681863 14.229943 13.668318 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812661 15.414441 12 C 1.322135 2.198687 1.341038 7.191095 14.596187 13 C 3.609407 2.432116 1.454894 4.900113 12.347548 14 C 4.488319 2.865575 2.438041 3.775601 11.377514 15 C 4.917386 3.695354 3.265285 3.602141 10.981534 16 C 5.557669 4.185548 4.194384 4.011388 11.117205 17 C 6.127734 5.116502 5.115262 4.810219 11.356400 18 C 6.369725 5.772520 5.471320 5.080436 11.223638 19 C 5.583397 5.244828 4.673855 5.042192 11.453399 20 C 4.690084 4.166738 3.464502 4.533737 11.497254 21 C 5.776260 4.323723 3.754439 2.409987 9.955405 22 C 7.085748 5.389732 5.042054 1.300424 8.874953 23 C 9.194678 7.251697 7.177713 2.308152 7.766226 24 C 9.302225 7.562099 7.249995 1.377838 6.863454 25 C 10.629269 8.974495 8.577362 2.459843 5.388396 26 C 11.808556 10.035733 9.744010 3.742480 4.831461 27 C 13.042864 11.337608 10.979388 4.880760 3.508986 28 C 13.214215 11.682647 11.180499 5.072721 2.596002 29 C 12.182212 10.795970 10.189930 4.225596 3.509295 30 C 10.854247 9.421508 8.848588 2.839426 4.832774 31 C 14.575612 13.091304 12.553165 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566371 16.170902 33 H 2.152953 3.226297 2.128883 7.333694 14.511329 34 H 5.897089 4.202793 4.476224 4.100148 11.196776 35 H 7.409083 6.856494 6.551594 5.490710 10.939753 36 H 6.017323 4.869781 4.028284 2.569634 9.721749 37 H 10.054443 8.029111 8.069655 3.351579 7.731185 38 H 11.850247 9.949152 9.792922 4.098163 5.634815 39 H 13.955189 12.178186 11.884982 5.846529 3.488494 40 H 12.501474 11.272635 10.566473 4.859369 3.489095 41 H 10.075247 8.793147 8.119356 2.464882 5.650918 42 H 3.931895 3.305288 2.070069 4.944806 12.131368 43 H 4.146461 2.795824 2.086341 5.124119 12.450960 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059178 3.622718 1.516470 0.000000 15 C 4.633017 4.123476 2.682265 1.560292 0.000000 16 C 5.030241 5.058311 3.891179 2.586488 1.481837 17 C 5.725681 5.740964 4.981282 3.820165 2.454485 18 C 6.271934 5.857475 5.295032 4.365229 2.817961 19 C 5.713440 4.910280 4.480469 3.866198 2.422314 20 C 4.787943 3.853588 3.152907 2.665627 1.472106 21 C 5.473351 4.790328 2.596709 1.470019 1.577046 22 C 6.611666 6.176017 3.880863 2.616200 2.672099 23 C 8.507390 8.406295 6.081962 4.784123 4.869901 24 C 8.798355 8.378455 6.035644 4.829423 4.724503 25 C 10.197687 9.648473 7.314634 6.184701 5.966103 26 C 11.283477 10.872606 8.496778 7.330626 7.183756 27 C 12.575694 12.064502 9.701459 8.582098 8.362408 28 C 12.883267 12.165417 9.875663 8.846305 8.508262 29 C 11.955087 11.094508 8.888468 7.933245 7.519089 30 C 10.589737 9.789808 7.559273 6.562002 6.185608 31 C 14.282483 13.504299 11.238002 10.244410 9.870496 32 H 1.080343 3.137247 4.463870 4.874701 5.396133 33 H 3.152567 1.080367 2.872638 4.071171 4.444113 34 H 5.140153 5.498973 4.171110 2.766753 2.224460 35 H 7.335203 6.905247 6.325663 5.357363 3.799884 36 H 5.941485 4.880470 2.758626 2.181823 2.210454 37 H 9.280179 9.329312 7.023682 5.723081 5.842966 38 H 11.212135 10.988944 8.597617 7.384292 7.353586 39 H 13.429304 13.006014 10.618713 9.477073 9.300860 40 H 12.384495 11.373784 9.273091 8.416228 7.922919 41 H 9.912774 8.976163 6.844157 5.936577 5.481723 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901380 3.166775 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635820 3.734205 4.061910 3.636027 2.650330 22 C 3.089259 4.138371 4.658961 4.589432 3.875579 23 C 4.716444 5.575391 6.319407 6.622358 6.135454 24 C 4.823251 5.569176 6.005668 6.185543 5.771776 25 C 6.079825 6.651038 6.899528 7.103592 6.838618 26 C 7.148233 7.703402 8.065864 8.383574 8.141344 27 C 8.356213 8.808315 9.037716 9.355427 9.204820 28 C 8.637596 8.994361 8.998050 9.221614 9.153062 29 C 7.788349 8.122661 7.979128 8.084437 8.025670 30 C 6.477116 6.911312 6.863655 6.943121 6.785716 31 C 10.003828 10.288842 10.209281 10.437077 10.436868 32 H 5.549830 6.165068 6.837419 6.435423 5.622496 33 H 5.552808 6.155669 6.029535 4.912420 3.901306 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390092 4.380184 3.704265 2.727365 37 H 5.537894 6.339838 7.173449 7.582864 7.140233 38 H 7.196008 7.822453 8.368514 8.753643 8.450864 39 H 9.216532 9.667568 9.969122 10.347027 10.199070 40 H 8.287928 8.536691 8.212661 8.232579 8.247295 41 H 5.932896 6.345754 6.148165 6.087712 5.926988 42 H 4.315275 5.254616 5.273155 4.257593 2.956523 43 H 4.670777 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539722 1.475188 0.000000 26 C 6.100105 4.722882 3.020653 2.507197 1.401372 27 C 7.285083 5.974880 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207408 4.267471 2.792395 29 C 6.488830 5.518161 4.955094 3.765075 2.422231 30 C 5.126983 4.131842 3.774123 2.485890 1.400732 31 C 8.831636 7.726844 6.621226 5.705453 4.230389 32 H 6.299057 7.326567 9.052297 9.464435 10.893424 33 H 5.004849 6.456652 8.791248 8.601183 9.775374 34 H 2.959508 3.056497 4.259524 4.668609 6.013125 35 H 4.878545 5.282710 6.697713 6.297101 7.005747 36 H 1.085497 2.132419 4.487383 3.914004 4.948098 37 H 4.931590 3.482931 1.080121 2.212839 2.945392 38 H 6.296652 4.842517 2.719418 2.734977 2.162685 39 H 8.230245 6.869654 5.065787 4.654202 3.406304 40 H 6.950421 6.155822 5.898595 4.635086 3.406621 41 H 4.470077 3.733631 4.042120 2.677024 2.147235 42 H 2.751390 4.143558 6.477289 6.201083 7.347398 43 H 3.086802 4.116130 6.092356 6.138924 7.417094 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916732 13.236449 13.617335 12.743345 11.368030 33 H 11.057300 12.179699 12.161517 11.017356 9.768122 34 H 6.935330 8.214625 8.668416 7.962418 6.634537 35 H 8.117140 8.972850 8.855339 7.858247 6.869969 36 H 6.270214 7.334679 7.315588 6.227796 4.936438 37 H 2.909430 4.244467 5.282989 5.313718 4.315786 38 H 1.084509 2.132990 3.385669 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150310 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611501 9.726659 9.747596 8.659271 7.390403 43 H 8.515200 9.731344 9.979193 9.069499 7.753416 31 32 33 34 35 31 C 0.000000 32 H 15.030033 0.000000 33 H 13.451975 4.168720 0.000000 34 H 10.064690 5.530133 6.128869 0.000000 35 H 9.980363 7.868248 7.020487 4.186041 0.000000 36 H 8.634859 6.864897 4.859377 3.970499 5.126505 37 H 6.625213 9.746624 9.768511 4.953098 7.493744 38 H 4.586470 11.771448 11.271181 6.822297 8.481217 39 H 2.674091 14.050151 13.159917 8.994213 9.885413 40 H 2.674128 13.217762 11.199161 8.582328 8.028624 41 H 4.600057 10.739619 8.883784 6.241426 6.196241 42 H 11.056239 5.194191 2.568072 4.799454 6.245796 43 H 11.341523 4.809059 3.515614 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621936 2.243516 0.000000 39 H 8.334996 4.695121 2.459679 0.000000 40 H 6.548336 6.336474 4.959114 4.301788 0.000000 41 H 4.130484 4.790709 4.296396 4.958222 2.482534 42 H 2.486070 7.483304 8.843294 10.695874 8.924286 43 H 3.240736 6.969167 8.548009 10.602296 9.506754 41 42 43 41 H 0.000000 42 H 6.570608 0.000000 43 H 7.122740 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276208 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2468524037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3436 2663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000060 -0.000000147 -0.000001032 2 9 0.000000082 0.000001516 0.000000077 3 9 0.000000182 0.000001318 0.000001006 4 8 -0.000000009 0.000000946 -0.000000839 5 1 -0.000000027 0.000001332 -0.000001042 6 7 0.000000154 0.000002511 0.000000019 7 7 0.000000050 0.000002108 -0.000000604 8 7 0.000000085 0.000001585 -0.000000248 9 7 -0.000000130 -0.000000688 -0.000000059 10 7 -0.000000196 -0.000003841 0.000000750 11 6 0.000000139 0.000002597 -0.000000621 12 6 0.000000127 0.000002051 0.000000366 13 6 0.000000029 0.000000973 -0.000000119 14 6 0.000000074 0.000000729 -0.000000193 15 6 0.000000076 0.000000898 0.000000194 16 6 -0.000000003 0.000001085 -0.000000131 17 6 0.000000249 0.000001583 0.000000256 18 6 0.000000200 0.000001209 0.000001053 19 6 0.000000009 0.000001207 0.000001146 20 6 0.000000130 0.000001240 0.000000810 21 6 0.000000090 0.000000200 0.000000066 22 6 -0.000000100 -0.000000257 -0.000000291 23 6 -0.000000133 -0.000000841 -0.000000947 24 6 -0.000000074 -0.000001150 -0.000000471 25 6 -0.000000087 -0.000001680 -0.000000137 26 6 -0.000000227 -0.000002104 -0.000000490 27 6 -0.000000166 -0.000002633 -0.000000333 28 6 -0.000000156 -0.000002775 0.000000343 29 6 -0.000000127 -0.000002433 0.000000778 30 6 -0.000000036 -0.000001802 0.000000474 31 6 -0.000000116 -0.000003406 0.000000515 32 1 0.000000105 0.000002929 -0.000000842 33 1 0.000000193 0.000001908 0.000000663 34 1 0.000000009 0.000001037 -0.000000571 35 1 0.000000238 0.000001182 0.000001238 36 1 0.000000041 0.000000083 0.000000388 37 1 -0.000000163 -0.000001047 -0.000001361 38 1 -0.000000223 -0.000002025 -0.000001054 39 1 -0.000000243 -0.000002991 -0.000000618 40 1 -0.000000050 -0.000002507 0.000001180 41 1 -0.000000035 -0.000001522 0.000000773 42 1 0.000000103 0.000000850 0.000000352 43 1 -0.000000003 0.000000776 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003841 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000035 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 23 24 25 26 27 28 29 30 43 44 46 60 DE= -2.91D-11 DEPred=-3.01D-11 R= 9.66D-01 Trust test= 9.66D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00002 0.00050 0.00219 0.00359 0.00783 Eigenvalues --- 0.00882 0.01326 0.01437 0.01603 0.01765 Eigenvalues --- 0.01800 0.01892 0.01899 0.01978 0.02086 Eigenvalues --- 0.02101 0.02126 0.02130 0.02148 0.02178 Eigenvalues --- 0.02188 0.02205 0.02212 0.02241 0.02294 Eigenvalues --- 0.02358 0.02486 0.02488 0.02555 0.02597 Eigenvalues --- 0.02835 0.03219 0.04122 0.04908 0.05481 Eigenvalues --- 0.05698 0.05926 0.06566 0.06715 0.07409 Eigenvalues --- 0.07903 0.08075 0.09116 0.09739 0.11969 Eigenvalues --- 0.12897 0.13791 0.14640 0.15267 0.15800 Eigenvalues --- 0.15985 0.15997 0.16005 0.16034 0.16053 Eigenvalues --- 0.16206 0.17207 0.18072 0.18858 0.20543 Eigenvalues --- 0.20829 0.21925 0.22577 0.22953 0.23553 Eigenvalues --- 0.23742 0.23968 0.24427 0.24676 0.24930 Eigenvalues --- 0.25106 0.25908 0.26309 0.27636 0.28143 Eigenvalues --- 0.28865 0.29733 0.30581 0.31646 0.32512 Eigenvalues --- 0.32835 0.33356 0.34385 0.34644 0.34959 Eigenvalues --- 0.35015 0.35271 0.35302 0.35358 0.35415 Eigenvalues --- 0.35437 0.35446 0.35577 0.35707 0.35946 Eigenvalues --- 0.35993 0.36114 0.38729 0.39950 0.41810 Eigenvalues --- 0.42071 0.42553 0.45487 0.45808 0.46504 Eigenvalues --- 0.46803 0.47669 0.48024 0.49150 0.50079 Eigenvalues --- 0.50788 0.51104 0.51822 0.52397 0.53662 Eigenvalues --- 0.54956 0.55152 0.56631 0.58992 0.60667 Eigenvalues --- 0.64037 0.68578 1.29328 Eigenvalue 1 is 1.75D-05 Eigenvector: D88 D87 D86 D85 D24 1 0.44051 0.43970 0.41932 0.41850 -0.13128 D25 D42 D23 D19 D34 1 -0.12804 -0.11955 -0.11269 0.10722 0.10609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.05891013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83976 0.16024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45745 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80026 R24 2.78188 0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51791 R32 2.79262 0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.06845 D55 -2.48077 0.00000 0.00000 -0.00001 -0.00001 -2.48078 D56 0.52193 0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23356 0.00000 0.00000 -0.00001 -0.00001 1.23356 D58 -2.04692 0.00000 0.00000 -0.00000 -0.00000 -2.04692 D59 -0.20536 -0.00000 0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 0.00000 0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02241 0.00000 -0.00000 0.00000 0.00000 -0.02241 D66 2.91693 -0.00000 -0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 -0.00000 -0.00000 -0.00001 -0.00001 0.51037 D69 0.50699 0.00000 0.00000 -0.00000 0.00000 0.50699 D70 -2.43310 0.00000 0.00000 -0.00000 -0.00000 -2.43311 D71 -0.27126 -0.00000 -0.00000 0.00000 0.00000 -0.27126 D72 2.65369 -0.00000 0.00000 0.00000 0.00000 2.65369 D73 2.74442 0.00000 0.00000 0.00001 0.00001 2.74443 D74 -0.25261 0.00000 -0.00000 0.00000 0.00000 -0.25261 D75 -0.11643 0.00000 0.00000 0.00002 0.00002 -0.11641 D76 3.01199 0.00000 0.00000 0.00001 0.00002 3.01200 D77 1.20288 0.00000 0.00000 0.00002 0.00002 1.20290 D78 -1.95189 0.00000 0.00000 0.00001 0.00002 -1.95187 D79 -2.73324 0.00000 0.00000 0.00001 0.00002 -2.73322 D80 0.39518 0.00000 0.00000 0.00001 0.00001 0.39519 D81 0.00874 -0.00000 -0.00000 -0.00000 -0.00000 0.00874 D82 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D83 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D84 0.00443 -0.00000 -0.00000 -0.00000 -0.00000 0.00443 D85 -3.04498 -0.00000 -0.00000 -0.00001 -0.00001 -3.04499 D86 0.09783 -0.00000 -0.00000 -0.00000 -0.00001 0.09782 D87 0.10354 -0.00000 -0.00000 -0.00001 -0.00001 0.10353 D88 -3.03684 -0.00000 -0.00000 -0.00000 -0.00001 -3.03684 D89 -3.13468 0.00000 0.00000 0.00000 0.00000 -3.13468 D90 0.01366 0.00000 -0.00000 0.00000 -0.00000 0.01366 D91 0.00570 0.00000 -0.00000 0.00000 0.00000 0.00570 D92 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12915 D93 3.13594 -0.00000 -0.00000 -0.00000 -0.00000 3.13594 D94 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D100 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00631 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D104 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 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 0.000021 0.000004 NO Predicted change in Energy=-8.775652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636755 5.304933 7.292584 2 9 0 -1.112294 7.929067 3.839533 3 9 0 3.889978 9.619451 3.879567 4 8 0 3.111839 5.625449 4.902890 5 1 0 3.255917 5.387747 3.965287 6 7 0 5.261699 7.451478 0.951943 7 7 0 4.353214 6.048857 2.459978 8 7 0 4.952822 7.085627 3.083791 9 7 0 2.052625 7.543063 8.479017 10 7 0 -0.385668 9.409262 15.450052 11 6 0 4.561687 6.314291 1.182966 12 6 0 5.485950 7.911041 2.171187 13 6 0 4.938222 7.172723 4.536003 14 6 0 3.537384 6.927690 5.062589 15 6 0 2.418968 8.007008 4.925719 16 6 0 1.062357 7.513031 4.591907 17 6 0 0.117091 8.365662 4.152920 18 6 0 0.347590 9.796783 4.257138 19 6 0 1.635777 10.182308 4.203017 20 6 0 2.660551 9.346068 4.363892 21 6 0 3.072396 7.578955 6.295713 22 6 0 2.291701 6.919484 7.363179 23 6 0 1.000651 5.525905 8.868876 24 6 0 1.320312 6.766176 9.349993 25 6 0 0.952466 7.318228 10.667608 26 6 0 0.309209 6.531052 11.632190 27 6 0 -0.038298 7.064027 12.863124 28 6 0 0.260192 8.402473 13.146041 29 6 0 0.906429 9.198352 12.194113 30 6 0 1.248239 8.654713 10.964888 31 6 0 -0.097585 8.960135 14.422300 32 1 0 4.195785 5.665610 0.400362 33 1 0 6.012088 8.815925 2.438688 34 1 0 0.832055 6.462231 4.716945 35 1 0 -0.482214 10.433457 4.558823 36 1 0 3.700052 8.372131 6.689696 37 1 0 0.432934 4.739066 9.343473 38 1 0 0.080963 5.490721 11.427809 39 1 0 -0.535534 6.451443 13.606561 40 1 0 1.135522 10.233704 12.420194 41 1 0 1.748269 9.261583 10.219627 42 1 0 5.324503 8.148005 4.821144 43 1 0 5.582400 6.391082 4.947674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134871 0.000000 3 F 5.944809 5.280315 0.000000 4 O 2.826525 4.927543 4.195800 0.000000 5 H 3.701277 5.055234 4.279802 0.977937 0.000000 6 N 7.612595 7.013847 3.892647 4.854509 4.166820 7 N 5.593448 5.942234 3.870266 2.772743 1.976635 8 N 5.646336 6.169941 2.860622 2.971608 2.557209 9 N 2.567060 5.629434 5.370493 4.193789 5.144615 10 N 9.353074 11.727025 12.336995 11.738502 12.701715 11 C 6.848464 6.469846 4.318209 4.051468 3.210114 12 C 6.916416 6.805919 2.895575 4.280483 3.815608 13 C 4.689036 6.137252 2.741569 2.421639 2.518334 14 C 3.349419 4.911021 2.961324 1.379284 1.911733 15 C 3.676291 3.695360 2.420387 2.480406 2.912636 16 C 3.535433 2.338431 3.597204 2.803579 3.117883 17 C 4.640574 1.341721 3.985146 4.127921 4.330752 18 C 5.572485 2.407077 3.566864 5.045601 5.289909 19 C 5.773578 3.572270 2.345816 4.840821 5.066477 20 C 5.094719 4.064137 1.349370 3.786447 4.022643 21 C 2.868099 4.864877 3.266470 2.399520 3.204054 22 C 1.743764 5.002251 4.688268 2.898305 3.849883 23 C 1.714104 5.961041 7.070964 4.494004 5.399120 24 C 2.543285 6.134742 6.683556 4.928241 5.885720 25 C 3.989034 7.159537 7.746102 6.384385 7.345322 26 C 4.700843 8.043669 9.080929 7.345633 8.292866 27 C 6.077099 9.128360 10.132416 8.680910 9.635003 28 C 6.764070 9.419073 10.026162 9.153868 10.116778 29 C 6.302149 8.688230 8.843674 8.413763 9.367731 30 C 4.985759 7.541178 7.623076 7.028319 7.981119 31 C 8.197640 10.681185 11.290907 10.584882 11.548033 32 H 7.360805 6.717651 5.275533 4.631340 3.697195 33 H 7.418283 7.314760 2.687962 4.966173 4.656114 34 H 2.936119 2.588813 4.474386 2.435610 2.755833 35 H 6.185889 2.680737 4.498895 6.012697 6.307543 36 H 3.745447 5.610563 3.080374 3.329104 4.065245 37 H 2.444491 6.546541 8.100838 5.261273 6.108593 38 H 4.422114 8.059238 9.409089 7.195758 8.110497 39 H 6.774926 9.894991 11.146113 9.473093 10.414447 40 H 7.129965 9.164702 8.994812 9.036133 9.973205 41 H 4.922915 7.117866 6.701593 6.583957 7.509752 42 H 5.271675 6.514894 2.260437 3.356464 3.553951 43 H 4.716613 6.957895 3.798356 2.586865 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184955 1.350394 0.000000 9 N 8.183116 6.614695 6.142381 0.000000 10 N 15.681863 14.229946 13.668327 7.617303 0.000000 11 C 1.355206 1.320862 2.088320 7.812658 15.414438 12 C 1.322135 2.198686 1.341038 7.191095 14.596193 13 C 3.609408 2.432116 1.454894 4.900120 12.347565 14 C 4.488321 2.865574 2.438042 3.775602 11.377518 15 C 4.917380 3.695341 3.265280 3.602135 10.981525 16 C 5.557661 4.185531 4.194378 4.011379 11.117184 17 C 6.127722 5.116481 5.115253 4.810205 11.356366 18 C 6.369712 5.772500 5.471313 5.080419 11.223599 19 C 5.583388 5.244814 4.673852 5.042177 11.453368 20 C 4.690078 4.166725 3.464499 4.533724 11.497234 21 C 5.776260 4.323721 3.754439 2.409987 9.955408 22 C 7.085750 5.389732 5.042056 1.300424 8.874955 23 C 9.194682 7.251699 7.177715 2.308152 7.766223 24 C 9.302226 7.562100 7.249997 1.377838 6.863453 25 C 10.629270 8.974496 8.577367 2.459844 5.388395 26 C 11.808556 10.035734 9.744014 3.742481 4.831461 27 C 13.042865 11.337610 10.979394 4.880762 3.508987 28 C 13.214216 11.682649 11.180507 5.072723 2.596002 29 C 12.182214 10.795973 10.189940 4.225599 3.509293 30 C 10.854248 9.421511 8.848596 2.839430 4.832773 31 C 14.575613 13.091307 12.553174 6.477200 1.158007 32 H 2.151684 2.100876 3.128953 8.566366 16.170894 33 H 2.152953 3.226296 2.128882 7.333697 14.511339 34 H 5.897084 4.202778 4.476219 4.100143 11.196759 35 H 7.409069 6.856473 6.551587 5.490693 10.939706 36 H 6.017321 4.869778 4.028284 2.569638 9.721759 37 H 10.054448 8.029113 8.069656 3.351579 7.731179 38 H 11.850247 9.949153 9.792924 4.098162 5.634816 39 H 13.955190 12.178187 11.884987 5.846529 3.488497 40 H 12.501475 11.272639 10.566484 4.859372 3.489092 41 H 10.075248 8.793151 8.119365 2.464887 5.650915 42 H 3.931896 3.305288 2.070070 4.944813 12.131386 43 H 4.146463 2.795827 2.086341 5.124134 12.450992 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481600 2.537218 0.000000 14 C 4.059179 3.622720 1.516470 0.000000 15 C 4.633005 4.123474 2.682265 1.560293 0.000000 16 C 5.030225 5.058308 3.891177 2.586488 1.481836 17 C 5.725660 5.740958 4.981280 3.820165 2.454483 18 C 6.271912 5.857470 5.295031 4.365229 2.817960 19 C 5.713424 4.910277 4.480471 3.866201 2.422316 20 C 4.787930 3.853587 3.152909 2.665626 1.472105 21 C 5.473348 4.790328 2.596711 1.470018 1.577048 22 C 6.611666 6.176018 3.880866 2.616200 2.672099 23 C 8.507393 8.406297 6.081962 4.784123 4.869906 24 C 8.798355 8.378456 6.035648 4.829423 4.724501 25 C 10.197685 9.648475 7.314642 6.184703 5.966098 26 C 11.283476 10.872608 8.496785 7.330626 7.183751 27 C 12.575693 12.064505 9.701469 8.582100 8.362402 28 C 12.883266 12.165422 9.875677 8.846308 8.508255 29 C 11.955086 11.094514 8.888486 7.933250 7.519084 30 C 10.589736 9.789813 7.559288 6.562006 6.185604 31 C 14.282482 13.504305 11.238019 10.244414 9.870489 32 H 1.080343 3.137246 4.463870 4.874701 5.396118 33 H 3.152566 1.080367 2.872636 4.071174 4.444118 34 H 5.140141 5.498971 4.171108 2.766753 2.224459 35 H 7.335180 6.905242 6.325664 5.357363 3.799884 36 H 5.941481 4.880467 2.758629 2.181822 2.210454 37 H 9.280184 9.329314 7.023679 5.723080 5.842973 38 H 11.212134 10.988944 8.597621 7.384290 7.353580 39 H 13.429303 13.006017 10.618722 9.477073 9.300853 40 H 12.384494 11.373792 9.273111 8.416235 7.922913 41 H 9.912774 8.976169 6.844174 5.936584 5.481720 42 H 4.144965 2.665425 1.087058 2.177444 2.910833 43 H 3.901381 3.166774 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757732 2.368358 1.345728 0.000000 20 C 2.442588 2.734025 2.358883 1.332419 0.000000 21 C 2.635822 3.734206 4.061910 3.636028 2.650328 22 C 3.089261 4.138371 4.658959 4.589431 3.875575 23 C 4.716454 5.575404 6.319415 6.622364 6.135454 24 C 4.823248 5.569171 6.005659 6.185535 5.771767 25 C 6.079816 6.651024 6.899509 7.103576 6.838605 26 C 7.148224 7.703387 8.065845 8.383559 8.141331 27 C 8.356201 8.808295 9.037691 9.355408 9.204806 28 C 8.637580 8.994335 8.998019 9.221590 9.153046 29 C 7.788335 8.122636 7.979097 8.084413 8.025654 30 C 6.477105 6.911292 6.863629 6.943100 6.785702 31 C 10.003810 10.288812 10.209245 10.437049 10.436850 32 H 5.549809 6.165040 6.837391 6.435402 5.622480 33 H 5.552812 6.155674 6.029542 4.912429 3.901316 34 H 1.082984 2.110058 3.400788 3.840451 3.432864 35 H 3.303888 2.190821 1.088551 2.162304 3.331274 36 H 3.477961 4.390089 4.380179 3.704260 2.727358 37 H 5.537910 6.339858 7.173464 7.582876 7.140236 38 H 7.196001 7.822442 8.368499 8.753631 8.450852 39 H 9.216518 9.667547 9.969098 10.347008 10.199056 40 H 8.287912 8.536662 8.212625 8.232550 8.247279 41 H 5.932887 6.345735 6.148139 6.087691 5.926975 42 H 4.315279 5.254620 5.273161 4.257601 2.956530 43 H 4.670774 5.865168 6.283221 5.523019 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865752 3.587729 2.539721 1.475188 0.000000 26 C 6.100105 4.722881 3.020649 2.507196 1.401372 27 C 7.285085 5.974880 4.404459 3.778442 2.422091 28 C 7.450750 6.306170 5.207405 4.267470 2.792394 29 C 6.488835 5.518165 4.955094 3.765076 2.422232 30 C 5.126988 4.131845 3.774124 2.485891 1.400732 31 C 8.831640 7.726846 6.621223 5.705453 4.230388 32 H 6.299052 7.326565 9.052299 9.464433 10.893420 33 H 5.004851 6.456654 8.791249 8.601185 9.775377 34 H 2.959511 3.056501 4.259537 4.668609 6.013120 35 H 4.878547 5.282709 6.697724 6.297092 7.005727 36 H 1.085497 2.132421 4.487382 3.914006 4.948103 37 H 4.931589 3.482930 1.080121 2.212839 2.945389 38 H 6.296650 4.842514 2.719412 2.734975 2.162685 39 H 8.230245 6.869653 5.065782 4.654201 3.406304 40 H 6.950427 6.155827 5.898595 4.635087 3.406621 41 H 4.470084 3.733637 4.042123 2.677026 2.147235 42 H 2.751392 4.143561 6.477287 6.201087 7.347406 43 H 3.086806 4.116136 6.092354 6.138933 7.417111 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407756 1.386857 0.000000 31 C 3.721645 2.455560 1.437995 2.455527 3.722663 32 H 11.916729 13.236445 13.617329 12.743340 11.368025 33 H 11.057303 12.179705 12.161525 11.017365 9.768129 34 H 6.935323 8.214615 8.668404 7.962407 6.634529 35 H 8.117119 8.972822 8.855303 7.858210 6.869940 36 H 6.270218 7.334686 7.315597 6.227807 4.936447 37 H 2.909423 4.244460 5.282983 5.313716 4.315785 38 H 1.084508 2.132990 3.385668 3.874939 3.404068 39 H 2.148969 1.084066 2.156797 3.408779 3.874878 40 H 3.874709 3.408943 2.155566 1.084227 2.150309 41 H 3.394411 3.874165 3.393574 2.147391 1.083391 42 H 8.611507 9.726669 9.747611 8.659289 7.390418 43 H 8.515215 9.731364 9.979219 9.069529 7.753441 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451984 4.168719 0.000000 34 H 10.064675 5.530115 6.128873 0.000000 35 H 9.980321 7.868216 7.020494 4.186041 0.000000 36 H 8.634870 6.864892 4.859376 3.970500 5.126503 37 H 6.625206 9.746629 9.768511 4.953116 7.493761 38 H 4.586469 11.771446 11.271182 6.822291 8.481201 39 H 2.674091 14.050146 13.159921 8.994202 9.885385 40 H 2.674128 13.217755 11.199172 8.582315 8.028582 41 H 4.600056 10.739615 8.883793 6.241420 6.196212 42 H 11.056256 5.194190 2.568071 4.799456 6.245803 43 H 11.341552 4.809060 3.515609 4.756477 7.298735 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621937 2.243506 0.000000 39 H 8.335002 4.695112 2.459678 0.000000 40 H 6.548349 6.336472 4.959114 4.301789 0.000000 41 H 4.130496 4.790711 4.296396 4.958222 2.482533 42 H 2.486073 7.483300 8.843297 10.695883 8.924307 43 H 3.240745 6.969161 8.548018 10.602315 9.506788 41 42 43 41 H 0.000000 42 H 6.570626 0.000000 43 H 7.122768 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471938104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000027 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2148 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3186 1150. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000000126 0.000000100 -0.000001160 2 9 0.000000383 0.000001694 0.000000029 3 9 0.000000466 0.000001389 0.000000869 4 8 0.000000028 0.000001419 -0.000000359 5 1 0.000000142 0.000001006 -0.000001843 6 7 -0.000000047 0.000002189 0.000001150 7 7 0.000000105 0.000001812 -0.000000859 8 7 -0.000000184 0.000002005 0.000000564 9 7 0.000000149 -0.000001134 -0.000000350 10 7 -0.000000075 -0.000004226 0.000000366 11 6 -0.000000043 0.000002406 -0.000000995 12 6 0.000000646 0.000002279 -0.000000198 13 6 -0.000000041 0.000000831 -0.000000145 14 6 -0.000000165 0.000000514 -0.000000543 15 6 0.000000404 0.000000813 0.000000861 16 6 0.000000030 0.000000974 0.000000012 17 6 -0.000000276 0.000001117 0.000000367 18 6 0.000000606 0.000001575 0.000000838 19 6 -0.000000113 0.000000426 0.000001316 20 6 -0.000000019 0.000001862 0.000000569 21 6 -0.000000387 0.000000408 -0.000000402 22 6 0.000000025 0.000000050 0.000000033 23 6 -0.000000339 -0.000000905 -0.000001050 24 6 -0.000000105 -0.000000989 -0.000000287 25 6 -0.000000163 -0.000001822 -0.000000109 26 6 -0.000000187 -0.000001830 -0.000000449 27 6 -0.000000084 -0.000002677 -0.000000808 28 6 -0.000000197 -0.000002958 0.000000399 29 6 -0.000000044 -0.000002737 0.000000459 30 6 -0.000000087 -0.000001902 0.000000495 31 6 -0.000000239 -0.000002688 0.000001332 32 1 0.000000120 0.000002886 -0.000000979 33 1 0.000000059 0.000002157 0.000000615 34 1 -0.000000048 0.000000991 -0.000000477 35 1 0.000000125 0.000001293 0.000001256 36 1 0.000000056 0.000000094 0.000000546 37 1 -0.000000320 -0.000001131 -0.000001366 38 1 -0.000000226 -0.000002087 -0.000001032 39 1 -0.000000272 -0.000002980 -0.000000440 40 1 -0.000000063 -0.000002400 0.000001302 41 1 0.000000023 -0.000001478 0.000000610 42 1 0.000000053 0.000001005 0.000000315 43 1 0.000000179 0.000000652 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 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 0.000000918 RMS 0.000000185 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 23 24 25 26 27 28 29 30 43 44 46 61 DE= 2.18D-11 DEPred=-8.78D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 ITU= 0 Eigenvalues --- 0.00003 0.00029 0.00183 0.00330 0.00833 Eigenvalues --- 0.00955 0.01332 0.01452 0.01605 0.01758 Eigenvalues --- 0.01806 0.01882 0.01921 0.01992 0.02085 Eigenvalues --- 0.02105 0.02130 0.02137 0.02157 0.02182 Eigenvalues --- 0.02188 0.02205 0.02217 0.02250 0.02363 Eigenvalues --- 0.02405 0.02498 0.02552 0.02565 0.02592 Eigenvalues --- 0.02695 0.03198 0.04167 0.05078 0.05580 Eigenvalues --- 0.05725 0.05920 0.06639 0.06705 0.07412 Eigenvalues --- 0.07980 0.08299 0.09148 0.09865 0.12391 Eigenvalues --- 0.13038 0.14042 0.14676 0.15598 0.15872 Eigenvalues --- 0.15986 0.16003 0.16018 0.16039 0.16048 Eigenvalues --- 0.16221 0.17119 0.18140 0.19452 0.20681 Eigenvalues --- 0.21292 0.22031 0.22762 0.22944 0.23161 Eigenvalues --- 0.23797 0.23938 0.24453 0.24600 0.24984 Eigenvalues --- 0.25176 0.25969 0.26110 0.27604 0.28522 Eigenvalues --- 0.28895 0.29689 0.30246 0.31900 0.32784 Eigenvalues --- 0.33215 0.33463 0.34267 0.34742 0.34974 Eigenvalues --- 0.35032 0.35282 0.35284 0.35373 0.35426 Eigenvalues --- 0.35462 0.35475 0.35574 0.35724 0.35949 Eigenvalues --- 0.36119 0.36544 0.38799 0.40308 0.42089 Eigenvalues --- 0.42507 0.44068 0.45523 0.45758 0.46183 Eigenvalues --- 0.46625 0.47113 0.47942 0.49014 0.50050 Eigenvalues --- 0.50753 0.51432 0.51556 0.52359 0.53604 Eigenvalues --- 0.54879 0.55299 0.56549 0.58980 0.60535 Eigenvalues --- 0.64258 0.69389 1.29944 Eigenvalue 1 is 3.09D-05 Eigenvector: D87 D85 D88 D86 D75 1 0.31974 0.30715 0.30580 0.29321 -0.26200 D77 D76 D78 D79 D6 1 -0.23495 -0.23147 -0.20442 -0.17371 0.16809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.41157534D-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: 0.12685 0.70894 0.16421 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45745 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 -0.00000 2.94853 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80026 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 -0.00000 -0.00001 2.98018 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 -0.00000 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D55 -2.48078 0.00000 0.00001 0.00000 0.00001 -2.48077 D56 0.52193 -0.00000 0.00000 -0.00000 0.00000 0.52193 D57 1.23356 0.00000 0.00001 -0.00000 0.00000 1.23356 D58 -2.04692 -0.00000 0.00000 -0.00000 -0.00000 -2.04692 D59 -0.20536 -0.00000 0.00000 -0.00000 0.00000 -0.20536 D60 -2.55785 -0.00000 -0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 0.00000 0.00000 0.00001 2.32220 D62 -0.03029 -0.00000 0.00000 0.00000 0.00000 -0.03029 D63 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 0.00000 -0.00000 0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 0.00000 0.00000 -0.00000 0.00000 2.91693 D67 -2.83271 0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51037 0.00000 0.00001 0.00000 0.00001 0.51038 D69 0.50699 -0.00000 0.00000 0.00000 0.00000 0.50699 D70 -2.43311 -0.00000 0.00000 0.00000 0.00001 -2.43310 D71 -0.27126 0.00000 -0.00000 -0.00000 -0.00000 -0.27126 D72 2.65369 0.00000 -0.00000 -0.00000 -0.00001 2.65368 D73 2.74443 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-0.00000 -0.00000 -0.00000 0.00570 D92 -3.12915 0.00000 0.00000 0.00000 0.00000 -3.12915 D93 3.13594 0.00000 0.00000 0.00000 0.00000 3.13594 D94 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13203 -0.00000 -0.00000 -0.00000 -0.00000 3.13203 D100 -0.00631 -0.00000 -0.00000 0.00000 -0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D103 3.13719 -0.00000 -0.00000 -0.00000 -0.00000 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D105 0.00239 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.532798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636734 5.304944 7.292572 2 9 0 -1.112300 7.929057 3.839522 3 9 0 3.889968 9.619452 3.879547 4 8 0 3.111838 5.625456 4.902887 5 1 0 3.255925 5.387751 3.965286 6 7 0 5.261723 7.451464 0.951954 7 7 0 4.353225 6.048855 2.459989 8 7 0 4.952826 7.085631 3.083801 9 7 0 2.052620 7.543063 8.479018 10 7 0 -0.385633 9.409250 15.450067 11 6 0 4.561708 6.314280 1.182977 12 6 0 5.485965 7.911038 2.171194 13 6 0 4.938217 7.172734 4.536011 14 6 0 3.537377 6.927697 5.062589 15 6 0 2.418961 8.007014 4.925718 16 6 0 1.062351 7.513032 4.591905 17 6 0 0.117083 8.365657 4.152912 18 6 0 0.347579 9.796779 4.257123 19 6 0 1.635764 10.182303 4.202999 20 6 0 2.660543 9.346071 4.363880 21 6 0 3.072385 7.578963 6.295711 22 6 0 2.291690 6.919490 7.363176 23 6 0 1.000629 5.525911 8.868864 24 6 0 1.320300 6.766176 9.349990 25 6 0 0.952461 7.318225 10.667607 26 6 0 0.309204 6.531052 11.632190 27 6 0 -0.038294 7.064026 12.863128 28 6 0 0.260207 8.402469 13.146048 29 6 0 0.906444 9.198346 12.194118 30 6 0 1.248244 8.654708 10.964890 31 6 0 -0.097557 8.960130 14.422311 32 1 0 4.195813 5.665593 0.400373 33 1 0 6.012097 8.815926 2.438692 34 1 0 0.832051 6.462232 4.716948 35 1 0 -0.482225 10.433454 4.558808 36 1 0 3.700041 8.372139 6.689697 37 1 0 0.432904 4.739074 9.343456 38 1 0 0.080950 5.490722 11.427808 39 1 0 -0.535529 6.451444 13.606566 40 1 0 1.135545 10.233696 12.420200 41 1 0 1.748274 9.261577 10.219627 42 1 0 5.324491 8.148021 4.821148 43 1 0 5.582398 6.391100 4.947690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134852 0.000000 3 F 5.944811 5.280314 0.000000 4 O 2.826526 4.927541 4.195798 0.000000 5 H 3.701279 5.055239 4.279796 0.977938 0.000000 6 N 7.612590 7.013866 3.892645 4.854502 4.166810 7 N 5.593441 5.942241 3.870260 2.772736 1.976625 8 N 5.646332 6.169946 2.860617 2.971604 2.557203 9 N 2.567059 5.629442 5.370509 4.193789 5.144618 10 N 9.353076 11.727053 12.337013 11.738501 12.701717 11 C 6.848458 6.469861 4.318205 4.051461 3.210104 12 C 6.916416 6.805934 2.895575 4.280480 3.815602 13 C 4.689036 6.137253 2.741569 2.421638 2.518333 14 C 3.349417 4.911019 2.961326 1.379283 1.911733 15 C 3.676283 3.695362 2.420390 2.480407 2.912641 16 C 3.535417 2.338431 3.597204 2.803578 3.117890 17 C 4.640557 1.341720 3.985147 4.127920 4.330757 18 C 5.572473 2.407077 3.566865 5.045600 5.289913 19 C 5.773568 3.572267 2.345816 4.840815 5.066474 20 C 5.094716 4.064138 1.349371 3.786446 4.022643 21 C 2.868098 4.864876 3.266479 2.399522 3.204057 22 C 1.743763 5.002250 4.688278 2.898307 3.849887 23 C 1.714104 5.961028 7.070972 4.494005 5.399123 24 C 2.543285 6.134744 6.683571 4.928242 5.885723 25 C 3.989034 7.159546 7.746118 6.384385 7.345325 26 C 4.700847 8.043678 9.080945 7.345637 8.292872 27 C 6.077103 9.128375 10.132431 8.680912 9.635008 28 C 6.764072 9.419093 10.026178 9.153867 10.116780 29 C 6.302147 8.688250 8.843688 8.413759 9.367730 30 C 4.985756 7.541193 7.623091 7.028316 7.981118 31 C 8.197642 10.681209 11.290923 10.584880 11.548035 32 H 7.360798 6.717669 5.275528 4.631333 3.697186 33 H 7.418284 7.314772 2.687964 4.966172 4.656110 34 H 2.936098 2.588813 4.474386 2.435609 2.755843 35 H 6.185877 2.680741 4.498896 6.012697 6.307547 36 H 3.745447 5.610565 3.080391 3.329105 4.065247 37 H 2.444492 6.546521 8.100844 5.261274 6.108596 38 H 4.422122 8.059244 9.409106 7.195765 8.110507 39 H 6.774933 9.895006 11.146129 9.473097 10.414454 40 H 7.129962 9.164726 8.994826 9.036127 9.973203 41 H 4.922909 7.117880 6.701607 6.583950 7.509748 42 H 5.271676 6.514891 2.260438 3.356464 3.553950 43 H 4.716616 6.957897 3.798356 2.586868 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614692 6.142378 0.000000 10 N 15.681864 14.229939 13.668318 7.617300 0.000000 11 C 1.355206 1.320861 2.088322 7.812659 15.414438 12 C 1.322135 2.198687 1.341038 7.191099 14.596190 13 C 3.609407 2.432116 1.454894 4.900114 12.347551 14 C 4.488321 2.865571 2.438041 3.775601 11.377514 15 C 4.917391 3.695346 3.265284 3.602138 10.981527 16 C 5.557676 4.185539 4.194383 4.011382 11.117194 17 C 6.127741 5.116489 5.115260 4.810214 11.356387 18 C 6.369730 5.772506 5.471318 5.080433 11.223626 19 C 5.583400 5.244813 4.673851 5.042191 11.453393 20 C 4.690087 4.166726 3.464499 4.533737 11.497249 21 C 5.776262 4.323719 3.754438 2.409987 9.955404 22 C 7.085751 5.389728 5.042053 1.300424 8.874952 23 C 9.194681 7.251693 7.177712 2.308153 7.766227 24 C 9.302228 7.562096 7.249995 1.377838 6.863454 25 C 10.629272 8.974491 8.577362 2.459842 5.388395 26 C 11.808559 10.035731 9.744011 3.742481 4.831460 27 C 13.042866 11.337606 10.979389 4.880760 3.508985 28 C 13.214216 11.682643 11.180499 5.072720 2.596002 29 C 12.182213 10.795965 10.189929 4.225594 3.509295 30 C 10.854248 9.421503 8.848587 2.839425 4.832774 31 C 14.575613 13.091300 12.553165 6.477196 1.158007 32 H 2.151684 2.100877 3.128955 8.566368 16.170897 33 H 2.152953 3.226297 2.128883 7.333701 14.511336 34 H 5.897097 4.202786 4.476224 4.100141 11.196764 35 H 7.409089 6.856480 6.551591 5.490705 10.939738 36 H 6.017325 4.869777 4.028283 2.569636 9.721750 37 H 10.054445 8.029107 8.069654 3.351580 7.731187 38 H 11.850251 9.949152 9.792925 4.098165 5.634814 39 H 13.955192 12.178184 11.884984 5.846529 3.488493 40 H 12.501473 11.272629 10.566471 4.859367 3.489096 41 H 10.075247 8.793141 8.119354 2.464880 5.650918 42 H 3.931895 3.305288 2.070069 4.944808 12.131370 43 H 4.146458 2.795828 2.086341 5.124123 12.450966 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633015 4.123484 2.682265 1.560292 0.000000 16 C 5.030238 5.058321 3.891178 2.586488 1.481838 17 C 5.725676 5.740974 4.981282 3.820165 2.454486 18 C 6.271927 5.857485 5.295031 4.365229 2.817962 19 C 5.713430 4.910287 4.480468 3.866198 2.422313 20 C 4.787936 3.853595 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577045 22 C 6.611665 6.176020 3.880863 2.616200 2.672098 23 C 8.507389 8.406298 6.081961 4.784123 4.869902 24 C 8.798354 8.378459 6.035644 4.829423 4.724502 25 C 10.197685 9.648477 7.314635 6.184701 5.966100 26 C 11.283477 10.872611 8.496781 7.330627 7.183753 27 C 12.575693 12.064506 9.701461 8.582098 8.362404 28 C 12.883265 12.165420 9.875665 8.846304 8.508256 29 C 11.955083 11.094510 8.888469 7.933244 7.519083 30 C 10.589734 9.789811 7.559274 6.562001 6.185603 31 C 14.282480 13.504302 11.238004 10.244410 9.870490 32 H 1.080344 3.137247 4.463871 4.874700 5.396128 33 H 3.152568 1.080367 2.872637 4.071177 4.444126 34 H 5.140154 5.498983 4.171109 2.766752 2.224460 35 H 7.335196 6.905257 6.325663 5.357362 3.799884 36 H 5.941483 4.880472 2.758625 2.181823 2.210454 37 H 9.280178 9.329315 7.023679 5.723080 5.842967 38 H 11.212137 10.988950 8.597621 7.384295 7.353584 39 H 13.429304 13.006019 10.618716 9.477074 9.300857 40 H 12.384490 11.373786 9.273092 8.416226 7.922912 41 H 9.912770 8.976166 6.844157 5.936575 5.481717 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901381 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734205 4.061911 3.636028 2.650331 22 C 3.089257 4.138370 4.658962 4.589434 3.875580 23 C 4.716444 5.575394 6.319411 6.622362 6.135456 24 C 4.823246 5.569173 6.005667 6.185544 5.771776 25 C 6.079818 6.651032 6.899523 7.103591 6.838617 26 C 7.148226 7.703395 8.065858 8.383572 8.141343 27 C 8.356205 8.808305 9.037708 9.355424 9.204818 28 C 8.637586 8.994350 8.998040 9.221610 9.153058 29 C 7.788340 8.122650 7.979119 8.084433 8.025666 30 C 6.477108 6.911304 6.863648 6.943118 6.785713 31 C 10.003818 10.288830 10.209269 10.437071 10.436863 32 H 5.549824 6.165058 6.837406 6.435408 5.622487 33 H 5.552823 6.155687 6.029555 4.912438 3.901322 34 H 1.082984 2.110058 3.400788 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390093 4.380186 3.704268 2.727367 37 H 5.537896 6.339842 7.173455 7.582869 7.140236 38 H 7.196004 7.822447 8.368510 8.753642 8.450864 39 H 9.216524 9.667558 9.969114 10.347023 10.199068 40 H 8.287918 8.536679 8.212650 8.232573 8.247290 41 H 5.932888 6.345745 6.148158 6.087709 5.926985 42 H 4.315276 5.254618 5.273157 4.257595 2.956524 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539722 1.475188 0.000000 26 C 6.100106 4.722883 3.020654 2.507198 1.401372 27 C 7.285084 5.974880 4.404464 3.778443 2.422091 28 C 7.450746 6.306168 5.207409 4.267471 2.792394 29 C 6.488829 5.518160 4.955095 3.765075 2.422232 30 C 5.126982 4.131840 3.774124 2.485890 1.400732 31 C 8.831635 7.726843 6.621227 5.705453 4.230389 32 H 6.299054 7.326565 9.052295 9.464433 10.893421 33 H 5.004856 6.456658 8.791253 8.601190 9.775381 34 H 2.959506 3.056494 4.259522 4.668602 6.013117 35 H 4.878545 5.282710 6.697718 6.297098 7.005741 36 H 1.085497 2.132420 4.487383 3.914005 4.948100 37 H 4.931590 3.482931 1.080121 2.212839 2.945393 38 H 6.296655 4.842519 2.719420 2.734978 2.162685 39 H 8.230246 6.869655 5.065788 4.654203 3.406304 40 H 6.950419 6.155820 5.898595 4.635086 3.406621 41 H 4.470075 3.733629 4.042120 2.677024 2.147235 42 H 2.751389 4.143558 6.477287 6.201084 7.347400 43 H 3.086802 4.116130 6.092354 6.138925 7.417098 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916730 13.236447 13.617331 12.743339 11.368024 33 H 11.057308 12.179706 12.161523 11.017362 9.768129 34 H 6.935322 8.214615 8.668405 7.962407 6.634527 35 H 8.117133 8.972840 8.855326 7.858234 6.869960 36 H 6.270217 7.334681 7.315589 6.227796 4.936438 37 H 2.909432 4.244469 5.282991 5.313720 4.315787 38 H 1.084509 2.132990 3.385668 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147391 1.083391 42 H 8.611503 9.726661 9.747598 8.659272 7.390404 43 H 8.515205 9.731350 9.979198 9.069504 7.753419 31 32 33 34 35 31 C 0.000000 32 H 15.030028 0.000000 33 H 13.451981 4.168720 0.000000 34 H 10.064678 5.530130 6.128882 0.000000 35 H 9.980348 7.868235 7.020506 4.186041 0.000000 36 H 8.634860 6.864894 4.859382 3.970498 5.126506 37 H 6.625215 9.746622 9.768515 4.953097 7.493750 38 H 4.586469 11.771449 11.271189 6.822290 8.481211 39 H 2.674091 14.050149 13.159924 8.994204 9.885402 40 H 2.674128 13.217755 11.199167 8.582316 8.028609 41 H 4.600057 10.739613 8.883791 6.241416 6.196232 42 H 11.056240 5.194191 2.568073 4.799454 6.245796 43 H 11.341528 4.809061 3.515608 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621939 2.243518 0.000000 39 H 8.334998 4.695123 2.459679 0.000000 40 H 6.548335 6.336476 4.959114 4.301788 0.000000 41 H 4.130484 4.790711 4.296396 4.958222 2.482534 42 H 2.486069 7.483302 8.843298 10.695876 8.924287 43 H 3.240737 6.969163 8.548014 10.602302 9.506759 41 42 43 41 H 0.000000 42 H 6.570609 0.000000 43 H 7.122743 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276210 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2470602671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000013 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2615 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1160 327. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000167 -0.000000261 -0.000001104 2 9 0.000000030 0.000001517 0.000000093 3 9 0.000000117 0.000001338 0.000000997 4 8 -0.000000001 0.000000853 -0.000000755 5 1 -0.000000012 0.000001383 -0.000001053 6 7 0.000000120 0.000002651 -0.000000172 7 7 0.000000056 0.000002055 -0.000000509 8 7 0.000000204 0.000001459 -0.000000207 9 7 -0.000000223 -0.000000704 0.000000175 10 7 -0.000000156 -0.000003791 0.000000755 11 6 0.000000286 0.000002790 -0.000000525 12 6 -0.000000042 0.000001897 0.000000265 13 6 -0.000000016 0.000000970 -0.000000174 14 6 0.000000121 0.000000869 -0.000000278 15 6 -0.000000146 0.000000923 -0.000000050 16 6 0.000000047 0.000001049 -0.000000100 17 6 0.000000296 0.000001511 0.000000308 18 6 0.000000086 0.000001106 0.000000939 19 6 0.000000244 0.000001513 0.000001245 20 6 0.000000184 0.000001026 0.000000871 21 6 0.000000140 0.000000193 0.000000259 22 6 -0.000000123 -0.000000414 -0.000000348 23 6 -0.000000007 -0.000000649 -0.000000965 24 6 -0.000000071 -0.000001065 -0.000000440 25 6 -0.000000087 -0.000001633 -0.000000156 26 6 -0.000000103 -0.000002009 -0.000000630 27 6 -0.000000160 -0.000002724 -0.000000319 28 6 -0.000000121 -0.000002771 0.000000262 29 6 -0.000000098 -0.000002400 0.000000697 30 6 -0.000000098 -0.000001946 0.000000386 31 6 -0.000000267 -0.000003405 0.000000752 32 1 0.000000128 0.000002930 -0.000000821 33 1 0.000000199 0.000001888 0.000000644 34 1 0.000000018 0.000001083 -0.000000580 35 1 0.000000196 0.000001209 0.000001230 36 1 0.000000048 0.000000087 0.000000383 37 1 -0.000000153 -0.000001029 -0.000001337 38 1 -0.000000217 -0.000002043 -0.000001084 39 1 -0.000000254 -0.000002974 -0.000000589 40 1 -0.000000050 -0.000002500 0.000001215 41 1 -0.000000036 -0.000001558 0.000000791 42 1 0.000000055 0.000000836 0.000000360 43 1 0.000000035 0.000000742 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003791 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000066 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 23 24 25 26 27 28 29 30 43 44 46 62 DE= 8.19D-12 DEPred=-5.53D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 ITU= 1 0 Eigenvalues --- 0.00014 0.00031 0.00176 0.00417 0.00740 Eigenvalues --- 0.00987 0.01225 0.01383 0.01591 0.01774 Eigenvalues --- 0.01795 0.01883 0.01910 0.01972 0.02019 Eigenvalues --- 0.02085 0.02104 0.02137 0.02151 0.02180 Eigenvalues --- 0.02190 0.02205 0.02219 0.02246 0.02361 Eigenvalues --- 0.02449 0.02491 0.02525 0.02571 0.02594 Eigenvalues --- 0.02855 0.03077 0.04221 0.04543 0.05633 Eigenvalues --- 0.05688 0.05916 0.06661 0.06683 0.07375 Eigenvalues --- 0.07747 0.07990 0.08747 0.09916 0.10025 Eigenvalues --- 0.12701 0.13374 0.14446 0.15505 0.15849 Eigenvalues --- 0.15971 0.15999 0.16006 0.16027 0.16050 Eigenvalues --- 0.16192 0.16960 0.18129 0.18627 0.20235 Eigenvalues --- 0.21170 0.21953 0.22296 0.22959 0.23168 Eigenvalues --- 0.23912 0.24023 0.24439 0.24642 0.25069 Eigenvalues --- 0.25316 0.25922 0.26169 0.27534 0.28570 Eigenvalues --- 0.29525 0.30146 0.30619 0.31994 0.32298 Eigenvalues --- 0.33197 0.33850 0.34231 0.34453 0.34966 Eigenvalues --- 0.35013 0.35232 0.35282 0.35347 0.35431 Eigenvalues --- 0.35462 0.35486 0.35575 0.35729 0.35943 Eigenvalues --- 0.36110 0.36359 0.38032 0.39966 0.42123 Eigenvalues --- 0.42515 0.43474 0.45728 0.45774 0.46177 Eigenvalues --- 0.46691 0.46956 0.47749 0.49453 0.50072 Eigenvalues --- 0.50440 0.51060 0.51751 0.52294 0.53789 Eigenvalues --- 0.55065 0.55489 0.56568 0.59007 0.60858 Eigenvalues --- 0.64269 0.69777 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.94696975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76863 0.23137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53420 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 3.06845 D55 -2.48077 -0.00000 -0.00000 0.00000 0.00000 -2.48077 D56 0.52193 0.00000 -0.00000 0.00000 0.00000 0.52193 D57 1.23356 -0.00000 -0.00000 0.00001 0.00001 1.23356 D58 -2.04692 0.00000 0.00000 0.00000 0.00001 -2.04692 D59 -0.20536 -0.00000 -0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 0.00000 0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 -0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91693 -0.00000 -0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 -0.00000 -0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 -0.00000 -0.00000 -0.00000 -0.00000 0.51038 D69 0.50699 0.00000 -0.00000 0.00000 0.00000 0.50699 D70 -2.43310 0.00000 -0.00000 0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 0.00000 0.00000 0.00000 -0.27126 D72 2.65368 0.00000 0.00000 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-0.00001 -0.00001 0.01365 D91 0.00570 0.00000 0.00000 -0.00001 -0.00000 0.00569 D92 -3.12915 -0.00000 -0.00000 -0.00001 -0.00001 -3.12916 D93 3.13594 -0.00000 -0.00000 0.00000 0.00000 3.13594 D94 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00445 D96 3.13836 -0.00000 -0.00000 0.00000 0.00000 3.13836 D97 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D100 -0.00631 0.00000 0.00000 0.00001 0.00001 -0.00631 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D105 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.495440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636795 5.304921 7.292597 2 9 0 -1.112305 7.929037 3.839560 3 9 0 3.889953 9.619458 3.879543 4 8 0 3.111854 5.625454 4.902885 5 1 0 3.255930 5.387756 3.965278 6 7 0 5.261699 7.451475 0.951935 7 7 0 4.353222 6.048860 2.459977 8 7 0 4.952822 7.085639 3.083785 9 7 0 2.052626 7.543066 8.479015 10 7 0 -0.385680 9.409268 15.450046 11 6 0 4.561695 6.314286 1.182963 12 6 0 5.485946 7.911050 2.171173 13 6 0 4.938223 7.172742 4.535996 14 6 0 3.537388 6.927697 5.062586 15 6 0 2.418965 8.007008 4.925723 16 6 0 1.062355 7.513019 4.591919 17 6 0 0.117078 8.365641 4.152938 18 6 0 0.347567 9.796764 4.257154 19 6 0 1.635750 10.182296 4.203022 20 6 0 2.660534 9.346068 4.363888 21 6 0 3.072401 7.578959 6.295712 22 6 0 2.291713 6.919483 7.363181 23 6 0 1.000685 5.525894 8.868887 24 6 0 1.320323 6.766174 9.349996 25 6 0 0.952468 7.318229 10.667606 26 6 0 0.309137 6.531078 11.632158 27 6 0 -0.038372 7.064053 12.863091 28 6 0 0.260186 8.402478 13.146038 29 6 0 0.906494 9.198334 12.194137 30 6 0 1.248308 8.654694 10.964914 31 6 0 -0.097594 8.960142 14.422295 32 1 0 4.195799 5.665596 0.400362 33 1 0 6.012076 8.815941 2.438666 34 1 0 0.832062 6.462217 4.716963 35 1 0 -0.482239 10.433431 4.558848 36 1 0 3.700054 8.372139 6.689695 37 1 0 0.432988 4.739046 9.343494 38 1 0 0.080828 5.490764 11.427752 39 1 0 -0.535667 6.451489 13.606505 40 1 0 1.135639 10.233669 12.420240 41 1 0 1.748393 9.261545 10.219674 42 1 0 5.324493 8.148031 4.821131 43 1 0 5.582410 6.391110 4.947670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134881 0.000000 3 F 5.944820 5.280313 0.000000 4 O 2.826530 4.927543 4.195800 0.000000 5 H 3.701286 5.055234 4.279794 0.977939 0.000000 6 N 7.612597 7.013870 3.892650 4.854502 4.166807 7 N 5.593447 5.942247 3.870266 2.772736 1.976624 8 N 5.646334 6.169949 2.860622 2.971603 2.557201 9 N 2.567059 5.629414 5.370504 4.193794 5.144620 10 N 9.353076 11.726998 12.337008 11.738510 12.701724 11 C 6.848466 6.469868 4.318211 4.051462 3.210102 12 C 6.916419 6.805935 2.895580 4.280480 3.815599 13 C 4.689033 6.137254 2.741573 2.421638 2.518333 14 C 3.349419 4.911020 2.961329 1.379283 1.911733 15 C 3.676297 3.695362 2.420391 2.480407 2.912636 16 C 3.535440 2.338431 3.597204 2.803578 3.117883 17 C 4.640582 1.341720 3.985146 4.127921 4.330751 18 C 5.572493 2.407076 3.566865 5.045600 5.289908 19 C 5.773583 3.572266 2.345816 4.840816 5.066470 20 C 5.094728 4.064137 1.349371 3.786447 4.022639 21 C 2.868099 4.864874 3.266481 2.399523 3.204057 22 C 1.743764 5.002244 4.688280 2.898311 3.849890 23 C 1.714104 5.961037 7.070975 4.494010 5.399129 24 C 2.543286 6.134724 6.683568 4.928248 5.885728 25 C 3.989035 7.159511 7.746113 6.384391 7.345330 26 C 4.700843 8.043593 9.080935 7.345645 8.292878 27 C 6.077099 9.128288 10.132422 8.680921 9.635013 28 C 6.764072 9.419045 10.026174 9.153876 10.116787 29 C 6.302150 8.688247 8.843690 8.413766 9.367736 30 C 4.985761 7.541203 7.623093 7.028322 7.981124 31 C 8.197642 10.681157 11.290919 10.584890 11.548042 32 H 7.360808 6.717679 5.275535 4.631334 3.697184 33 H 7.418288 7.314773 2.687968 4.966172 4.656107 34 H 2.936124 2.588814 4.474387 2.435610 2.755837 35 H 6.185896 2.680737 4.498896 6.012696 6.307541 36 H 3.745445 5.610563 3.080393 3.329107 4.065247 37 H 2.444492 6.546546 8.100851 5.261279 6.108603 38 H 4.422112 8.059120 9.409092 7.195774 8.110512 39 H 6.774927 9.894891 11.146117 9.473106 10.414460 40 H 7.129967 9.164751 8.994832 9.036134 9.973209 41 H 4.922917 7.117937 6.701615 6.583953 7.509753 42 H 5.271673 6.514891 2.260440 3.356463 3.553948 43 H 4.716606 6.957898 3.798360 2.586867 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183121 6.614697 6.142384 0.000000 10 N 15.681871 14.229949 13.668331 7.617304 0.000000 11 C 1.355205 1.320862 2.088322 7.812663 15.414444 12 C 1.322134 2.198686 1.341039 7.191103 14.596202 13 C 3.609408 2.432117 1.454894 4.900123 12.347570 14 C 4.488324 2.865574 2.438043 3.775603 11.377521 15 C 4.917392 3.695348 3.265285 3.602128 10.981518 16 C 5.557677 4.185540 4.194384 4.011365 11.117171 17 C 6.127744 5.116494 5.115262 4.810188 11.356345 18 C 6.369737 5.772513 5.471322 5.080403 11.223576 19 C 5.583409 5.244821 4.673857 5.042166 11.453354 20 C 4.690092 4.166731 3.464504 4.533723 11.497231 21 C 5.776265 4.323722 3.754441 2.409987 9.955410 22 C 7.085755 5.389733 5.042057 1.300424 8.874956 23 C 9.194685 7.251699 7.177715 2.308151 7.766225 24 C 9.302232 7.562102 7.250000 1.377838 6.863454 25 C 10.629276 8.974498 8.577370 2.459844 5.388396 26 C 11.808564 10.035740 9.744025 3.742484 4.831461 27 C 13.042872 11.337615 10.979404 4.880763 3.508987 28 C 13.214223 11.682652 11.180511 5.072724 2.596002 29 C 12.182218 10.795971 10.189934 4.225596 3.509295 30 C 10.854253 9.421509 8.848591 2.839426 4.832774 31 C 14.575620 13.091310 12.553178 6.477201 1.158007 32 H 2.151683 2.100877 3.128955 8.566371 16.170900 33 H 2.152952 3.226296 2.128883 7.333707 14.511351 34 H 5.897097 4.202787 4.476225 4.100127 11.196744 35 H 7.409097 6.856487 6.551596 5.490670 10.939672 36 H 6.017329 4.869781 4.028287 2.569639 9.721760 37 H 10.054451 8.029113 8.069656 3.351578 7.731182 38 H 11.850256 9.949162 9.792943 4.098168 5.634816 39 H 13.955198 12.178195 11.885002 5.846533 3.488495 40 H 12.501480 11.272636 10.566474 4.859369 3.489094 41 H 10.075251 8.793145 8.119351 2.464878 5.650918 42 H 3.931897 3.305289 2.070069 4.944816 12.131390 43 H 4.146460 2.795828 2.086341 5.124137 12.450996 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481602 2.537220 0.000000 14 C 4.059182 3.622724 1.516470 0.000000 15 C 4.633018 4.123485 2.682265 1.560292 0.000000 16 C 5.030241 5.058320 3.891178 2.586487 1.481837 17 C 5.725681 5.740975 4.981282 3.820165 2.454485 18 C 6.271936 5.857489 5.295032 4.365229 2.817960 19 C 5.713441 4.910293 4.480470 3.866198 2.422313 20 C 4.787943 3.853600 3.152909 2.665627 1.472106 21 C 5.473354 4.790335 2.596711 1.470019 1.577046 22 C 6.611670 6.176024 3.880867 2.616202 2.672098 23 C 8.507396 8.406302 6.081962 4.784124 4.869907 24 C 8.798359 8.378463 6.035651 4.829425 4.724497 25 C 10.197690 9.648483 7.314646 6.184705 5.966092 26 C 11.283480 10.872622 8.496804 7.330633 7.183733 27 C 12.575697 12.064518 9.701486 8.582105 8.362385 28 C 12.883271 12.165431 9.875682 8.846311 8.508249 29 C 11.955090 11.094516 8.888475 7.933247 7.519087 30 C 10.589741 9.789814 7.559275 6.562003 6.185610 31 C 14.282488 13.504314 11.238023 10.244417 9.870482 32 H 1.080344 3.137247 4.463871 4.874704 5.396132 33 H 3.152566 1.080367 2.872639 4.071179 4.444127 34 H 5.140156 5.498982 4.171109 2.766752 2.224460 35 H 7.335205 6.905261 6.325664 5.357361 3.799883 36 H 5.941488 4.880477 2.758629 2.181824 2.210454 37 H 9.280187 9.329318 7.023678 5.723081 5.842977 38 H 11.212139 10.988964 8.597653 7.384302 7.353554 39 H 13.429308 13.006035 10.618747 9.477082 9.300831 40 H 12.384499 11.373790 9.273091 8.416230 7.922924 41 H 9.912778 8.976164 6.844145 5.936574 5.481738 42 H 4.144966 2.665427 1.087058 2.177443 2.910828 43 H 3.901382 3.166773 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734204 4.061908 3.636025 2.650331 22 C 3.089256 4.138366 4.658955 4.589427 3.875578 23 C 4.716453 5.575401 6.319413 6.622363 6.135459 24 C 4.823237 5.569156 6.005645 6.185526 5.771767 25 C 6.079802 6.651004 6.899489 7.103563 6.838603 26 C 7.148182 7.703326 8.065784 8.383517 8.141314 27 C 8.356163 8.808238 9.037633 9.355369 9.204789 28 C 8.637566 8.994313 8.997995 9.221576 9.153042 29 C 7.788344 8.122650 7.979112 8.084425 8.025664 30 C 6.477119 6.911313 6.863651 6.943117 6.785715 31 C 10.003796 10.288791 10.209222 10.437035 10.436847 32 H 5.549828 6.165066 6.837418 6.435421 5.622495 33 H 5.552823 6.155688 6.029558 4.912444 3.901326 34 H 1.082984 2.110058 3.400788 3.840447 3.432866 35 H 3.303888 2.190822 1.088551 2.162304 3.331274 36 H 3.477961 4.390091 4.380181 3.704263 2.727365 37 H 5.537914 6.339862 7.173469 7.582879 7.140244 38 H 7.195938 7.822349 8.368409 8.753570 8.450824 39 H 9.216467 9.667470 9.969018 10.346954 10.199032 40 H 8.287938 8.536702 8.212668 8.232583 8.247300 41 H 5.932927 6.345795 6.148205 6.087740 5.927005 42 H 4.315275 5.254617 5.273157 4.257595 2.956525 43 H 4.670775 5.865171 6.283222 5.523017 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865753 3.587729 2.539721 1.475188 0.000000 26 C 6.100110 4.722884 3.020646 2.507196 1.401372 27 C 7.285088 5.974881 4.404457 3.778442 2.422091 28 C 7.450751 6.306172 5.207408 4.267472 2.792396 29 C 6.488832 5.518163 4.955096 3.765076 2.422231 30 C 5.126984 4.131843 3.774127 2.485891 1.400732 31 C 8.831641 7.726847 6.621225 5.705454 4.230390 32 H 6.299058 7.326570 9.052303 9.464437 10.893424 33 H 5.004859 6.456663 8.791256 8.601195 9.775389 34 H 2.959507 3.056493 4.259532 4.668596 6.013103 35 H 4.878542 5.282701 6.697718 6.297071 7.005697 36 H 1.085497 2.132420 4.487380 3.914006 4.948104 37 H 4.931590 3.482930 1.080121 2.212838 2.945389 38 H 6.296658 4.842519 2.719405 2.734975 2.162685 39 H 8.230250 6.869656 5.065780 4.654201 3.406304 40 H 6.950422 6.155825 5.898599 4.635087 3.406621 41 H 4.470075 3.733631 4.042126 2.677025 2.147235 42 H 2.751391 4.143561 6.477287 6.201090 7.347411 43 H 3.086803 4.116135 6.092352 6.138936 7.417115 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916729 13.236446 13.617335 12.743347 11.368033 33 H 11.057323 12.179723 12.161537 11.017368 9.768131 34 H 6.935281 8.214577 8.668388 7.962412 6.634539 35 H 8.117041 8.972746 8.855269 7.858224 6.869962 36 H 6.270228 7.334694 7.315598 6.227797 4.936436 37 H 2.909416 4.244456 5.282986 5.313720 4.315790 38 H 1.084509 2.132990 3.385669 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147392 1.083391 42 H 8.611528 9.726688 9.747616 8.659276 7.390404 43 H 8.515245 9.731390 9.979224 9.069509 7.753418 31 32 33 34 35 31 C 0.000000 32 H 15.030032 0.000000 33 H 13.451997 4.168719 0.000000 34 H 10.064659 5.530133 6.128882 0.000000 35 H 9.980287 7.868247 7.020510 4.186040 0.000000 36 H 8.634870 6.864900 4.859388 3.970498 5.126501 37 H 6.625209 9.746632 9.768518 4.953117 7.493764 38 H 4.586470 11.771443 11.271209 6.822226 8.481088 39 H 2.674091 14.050146 13.159946 8.994151 9.885282 40 H 2.674128 13.217766 11.199170 8.582336 8.028631 41 H 4.600058 10.739625 8.883785 6.241453 6.196288 42 H 11.056261 5.194192 2.568076 4.799453 6.245797 43 H 11.341557 4.809061 3.515610 4.756479 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.621956 2.243486 0.000000 39 H 8.335015 4.695105 2.459679 0.000000 40 H 6.548333 6.336479 4.959113 4.301787 0.000000 41 H 4.130470 4.790718 4.296395 4.958221 2.482535 42 H 2.486073 7.483299 8.843332 10.695911 8.924284 43 H 3.240740 6.969156 8.548070 10.602355 9.506753 41 42 43 41 H 0.000000 42 H 6.570592 0.000000 43 H 7.122719 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276217 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2467009346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000076 -0.000050 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2319 1840. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000000029 -0.000000050 -0.000001028 2 9 -0.000000320 0.000001240 -0.000000100 3 9 -0.000000192 0.000001080 0.000001175 4 8 -0.000000166 0.000000763 -0.000001474 5 1 -0.000000018 0.000001244 -0.000000290 6 7 0.000000376 0.000002856 -0.000000632 7 7 0.000000184 0.000001872 -0.000000561 8 7 -0.000000183 0.000001720 -0.000001043 9 7 0.000000201 -0.000000647 0.000000054 10 7 -0.000000250 -0.000003938 0.000000769 11 6 -0.000000290 0.000002102 0.000000099 12 6 0.000000332 0.000002193 0.000001344 13 6 -0.000000222 0.000001095 0.000000206 14 6 0.000000459 0.000001018 -0.000000585 15 6 0.000000312 0.000000679 0.000000355 16 6 -0.000000259 0.000001344 -0.000000002 17 6 0.000000563 0.000001690 0.000000619 18 6 -0.000000127 0.000001098 0.000000920 19 6 0.000000179 0.000001509 0.000001101 20 6 0.000000827 0.000001167 0.000000647 21 6 -0.000000396 0.000000093 0.000000025 22 6 0.000000136 -0.000000039 -0.000000414 23 6 -0.000000337 -0.000001180 -0.000001104 24 6 -0.000000015 -0.000000973 -0.000000535 25 6 -0.000000130 -0.000001405 -0.000000113 26 6 -0.000000194 -0.000002422 -0.000000698 27 6 -0.000000417 -0.000002316 0.000000107 28 6 -0.000000114 -0.000003322 -0.000000116 29 6 -0.000000120 -0.000001965 0.000001130 30 6 -0.000000093 -0.000002410 0.000000244 31 6 0.000000017 -0.000003127 0.000000617 32 1 0.000000073 0.000003012 -0.000000880 33 1 0.000000150 0.000001956 0.000000710 34 1 0.000000071 0.000000965 -0.000000566 35 1 0.000000283 0.000001240 0.000001235 36 1 0.000000064 0.000000057 0.000000285 37 1 -0.000000222 -0.000001174 -0.000001620 38 1 -0.000000187 -0.000001858 -0.000000798 39 1 -0.000000179 -0.000003031 -0.000000677 40 1 -0.000000067 -0.000002570 0.000001094 41 1 0.000000017 -0.000001301 0.000000702 42 1 0.000000175 0.000000904 0.000000294 43 1 0.000000051 0.000000828 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003938 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000187 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 23 24 25 26 27 28 29 30 43 44 46 57 63 DE= 1.91D-11 DEPred=-1.50D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 ITU= 0 1 0 Eigenvalues --- 0.00003 0.00134 0.00253 0.00607 0.00789 Eigenvalues --- 0.00930 0.01285 0.01370 0.01569 0.01756 Eigenvalues --- 0.01802 0.01867 0.01900 0.01987 0.02061 Eigenvalues --- 0.02091 0.02107 0.02136 0.02151 0.02180 Eigenvalues --- 0.02189 0.02205 0.02217 0.02244 0.02363 Eigenvalues --- 0.02432 0.02486 0.02518 0.02593 0.02638 Eigenvalues --- 0.02944 0.03035 0.04301 0.04877 0.05506 Eigenvalues --- 0.05725 0.05917 0.06615 0.06720 0.07256 Eigenvalues --- 0.07660 0.08122 0.09050 0.09912 0.11763 Eigenvalues --- 0.12786 0.13198 0.14646 0.15590 0.15906 Eigenvalues --- 0.15992 0.15999 0.16007 0.16049 0.16070 Eigenvalues --- 0.16197 0.17094 0.18097 0.19210 0.20490 Eigenvalues --- 0.21715 0.21948 0.22292 0.22813 0.23492 Eigenvalues --- 0.23645 0.23922 0.24445 0.24652 0.24813 Eigenvalues --- 0.25111 0.25895 0.26238 0.27454 0.28690 Eigenvalues --- 0.29484 0.29850 0.30551 0.32175 0.32635 Eigenvalues --- 0.33306 0.33536 0.34322 0.34719 0.34973 Eigenvalues --- 0.35022 0.35236 0.35294 0.35396 0.35434 Eigenvalues --- 0.35465 0.35558 0.35572 0.35727 0.35947 Eigenvalues --- 0.36118 0.36799 0.38444 0.39960 0.42081 Eigenvalues --- 0.42486 0.44421 0.44579 0.45789 0.46219 Eigenvalues --- 0.46415 0.47461 0.47907 0.48416 0.50091 Eigenvalues --- 0.50684 0.51287 0.51718 0.52237 0.54346 Eigenvalues --- 0.54977 0.55305 0.56514 0.58988 0.60843 Eigenvalues --- 0.64033 0.69798 1.29656 Eigenvalue 1 is 3.43D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.47942 0.47936 0.46292 0.46285 -0.09946 D78 D25 D24 D75 D80 1 -0.07963 -0.07746 -0.07501 -0.07462 -0.07253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.12600188D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00001 -0.00001 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09741 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 1.97942 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A26 2.03240 0.00000 0.00000 0.00001 0.00001 2.03241 A27 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A30 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 -0.00000 0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A35 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A36 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A37 2.01644 -0.00000 0.00000 -0.00000 -0.00000 2.01644 A38 2.06567 0.00000 0.00000 0.00000 0.00000 2.06568 A39 2.18132 -0.00000 0.00000 -0.00000 -0.00000 2.18132 A40 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A41 2.06099 -0.00000 0.00000 0.00000 0.00000 2.06099 A42 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A44 2.18381 -0.00000 0.00000 -0.00000 -0.00000 2.18381 A45 2.03229 -0.00000 0.00000 -0.00000 -0.00000 2.03229 A46 2.12909 -0.00000 0.00000 -0.00000 -0.00000 2.12909 A47 1.93536 -0.00000 0.00000 -0.00000 -0.00000 1.93536 A48 1.94913 0.00000 0.00000 0.00000 0.00000 1.94913 A49 1.99289 0.00000 0.00000 0.00000 0.00000 1.99289 A50 2.19243 -0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A52 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A53 2.10042 -0.00000 0.00000 -0.00000 -0.00000 2.10042 A54 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A55 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 A56 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A57 2.20814 0.00000 0.00000 0.00000 0.00000 2.20815 A58 2.11652 0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08745 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10658 -0.00000 0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A68 2.09092 -0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14163 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13784 0.00000 0.00000 0.00001 0.00001 3.13786 D3 -0.00945 -0.00000 0.00000 -0.00000 -0.00000 -0.00946 D4 3.13003 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0.00002 0.00002 1.22394 D23 2.30429 0.00000 0.00000 0.00002 0.00002 2.30431 D24 0.15127 0.00000 0.00000 0.00002 0.00002 0.15129 D25 -1.92573 0.00000 0.00000 0.00002 0.00002 -1.92571 D26 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D27 -3.13525 -0.00000 0.00000 -0.00001 -0.00001 -3.13526 D28 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 D29 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D30 1.20672 0.00000 0.00000 0.00000 0.00000 1.20672 D31 -1.29408 0.00000 0.00000 0.00000 0.00000 -1.29408 D32 -2.59806 0.00000 0.00000 -0.00000 -0.00000 -2.59806 D33 -2.96766 -0.00000 0.00000 -0.00000 -0.00000 -2.96766 D34 0.81473 -0.00000 0.00000 -0.00000 -0.00000 0.81473 D35 -0.48925 -0.00000 0.00000 -0.00001 -0.00001 -0.48926 D36 -0.86528 0.00000 0.00000 0.00000 0.00000 -0.86528 D37 2.91711 0.00000 0.00000 -0.00000 -0.00000 2.91711 D38 1.61312 0.00000 0.00000 -0.00000 -0.00000 1.61312 D39 -0.04034 -0.00000 0.00000 0.00000 0.00000 -0.04033 D40 -2.56039 -0.00000 0.00000 -0.00000 -0.00000 -2.56039 D41 2.45140 0.00000 0.00000 0.00001 0.00001 2.45141 D42 -0.06865 0.00000 0.00000 -0.00000 -0.00000 -0.06865 D43 0.07407 -0.00000 0.00000 -0.00001 -0.00001 0.07407 D44 2.66883 -0.00000 0.00000 -0.00000 -0.00000 2.66883 D45 -2.39645 -0.00000 0.00000 -0.00000 -0.00000 -2.39645 D46 0.19831 -0.00000 0.00000 0.00000 0.00000 0.19831 D47 -2.87199 -0.00000 0.00000 -0.00001 -0.00001 -2.87200 D48 0.28457 -0.00000 0.00000 -0.00001 -0.00001 0.28456 D49 -0.28301 -0.00000 0.00000 -0.00001 -0.00001 -0.28301 D50 2.87355 -0.00000 0.00000 -0.00001 -0.00001 2.87354 D51 2.29676 0.00000 0.00000 -0.00002 -0.00002 2.29675 D52 -0.82987 0.00000 0.00000 -0.00002 -0.00002 -0.82988 D53 0.06575 0.00000 0.00000 0.00002 0.00002 0.06577 D54 3.06845 0.00000 0.00000 0.00001 0.00001 3.06847 D55 -2.48077 -0.00000 0.00000 0.00001 0.00001 -2.48076 D56 0.52193 -0.00000 0.00000 0.00000 0.00000 0.52194 D57 1.23356 -0.00000 0.00000 0.00002 0.00002 1.23358 D58 -2.04692 -0.00000 0.00000 0.00001 0.00001 -2.04690 D59 -0.20536 0.00000 0.00000 0.00001 0.00001 -0.20535 D60 -2.55785 0.00000 0.00000 0.00001 0.00001 -2.55784 D61 2.32220 0.00000 0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 0.00000 0.00000 0.00000 0.00000 2.91693 D67 -2.83271 0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 0.00000 0.00000 0.00001 0.00001 0.51039 D69 0.50699 -0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 0.00000 0.00000 0.00000 -2.43310 D71 -0.27126 -0.00000 0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 0.00000 -0.00000 -0.00000 2.65368 D73 2.74442 -0.00000 0.00000 -0.00000 -0.00000 2.74441 D74 -0.25261 0.00000 0.00000 -0.00000 -0.00000 -0.25261 D75 -0.11639 -0.00000 0.00000 -0.00001 -0.00001 -0.11641 D76 3.01202 0.00000 0.00000 -0.00000 -0.00000 3.01201 D77 1.20292 -0.00000 0.00000 -0.00002 -0.00002 1.20290 D78 -1.95186 -0.00000 0.00000 -0.00001 -0.00001 -1.95186 D79 -2.73321 -0.00000 0.00000 -0.00002 -0.00002 -2.73322 D80 0.39521 0.00000 0.00000 -0.00001 -0.00001 0.39520 D81 0.00873 0.00000 0.00000 0.00000 0.00000 0.00874 D82 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13051 D84 0.00442 0.00000 0.00000 0.00001 0.00001 0.00443 D85 -3.04507 0.00000 0.00000 0.00007 0.00007 -3.04501 D86 0.09774 0.00000 0.00000 0.00006 0.00006 0.09780 D87 0.10344 0.00000 0.00000 0.00007 0.00007 0.10351 D88 -3.03693 0.00000 0.00000 0.00007 0.00007 -3.03686 D89 -3.13468 -0.00000 0.00000 0.00000 0.00000 -3.13468 D90 0.01365 0.00000 0.00000 0.00001 0.00001 0.01366 D91 0.00569 0.00000 0.00000 0.00000 0.00000 0.00570 D92 -3.12916 0.00000 0.00000 0.00001 0.00001 -3.12915 D93 3.13594 0.00000 0.00000 0.00000 0.00000 3.13594 D94 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00442 D95 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13204 -0.00000 0.00000 -0.00001 -0.00001 3.13203 D100 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D103 3.13719 -0.00000 0.00000 -0.00000 -0.00000 3.13719 D104 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.564396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636772 5.304926 7.292580 2 9 0 -1.112308 7.929058 3.839594 3 9 0 3.889960 9.619444 3.879530 4 8 0 3.111857 5.625447 4.902887 5 1 0 3.255925 5.387750 3.965280 6 7 0 5.261713 7.451474 0.951939 7 7 0 4.353206 6.048869 2.459973 8 7 0 4.952823 7.085634 3.083786 9 7 0 2.052632 7.543054 8.479016 10 7 0 -0.385673 9.409274 15.450037 11 6 0 4.561685 6.314297 1.182961 12 6 0 5.485966 7.911039 2.171181 13 6 0 4.938226 7.172734 4.535997 14 6 0 3.537392 6.927691 5.062586 15 6 0 2.418973 8.007002 4.925725 16 6 0 1.062356 7.513022 4.591929 17 6 0 0.117080 8.365654 4.152966 18 6 0 0.347580 9.796775 4.257187 19 6 0 1.635765 10.182295 4.203042 20 6 0 2.660547 9.346063 4.363891 21 6 0 3.072407 7.578952 6.295715 22 6 0 2.291715 6.919477 7.363179 23 6 0 1.000654 5.525896 8.868867 24 6 0 1.320313 6.766167 9.349987 25 6 0 0.952460 7.318224 10.667598 26 6 0 0.309182 6.531061 11.632176 27 6 0 -0.038326 7.064042 12.863107 28 6 0 0.260186 8.402483 13.146026 29 6 0 0.906443 9.198350 12.194101 30 6 0 1.248253 8.654704 10.964880 31 6 0 -0.097588 8.960153 14.422284 32 1 0 4.195778 5.665619 0.400356 33 1 0 6.012108 8.815922 2.438678 34 1 0 0.832060 6.462221 4.716965 35 1 0 -0.482216 10.433448 4.558897 36 1 0 3.700062 8.372130 6.689698 37 1 0 0.432932 4.739057 9.343458 38 1 0 0.080919 5.490732 11.427795 39 1 0 -0.535577 6.451469 13.606541 40 1 0 1.135551 10.233698 12.420183 41 1 0 1.748298 9.261566 10.219620 42 1 0 5.324496 8.148024 4.821131 43 1 0 5.582415 6.391104 4.947670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134844 0.000000 3 F 5.944815 5.280311 0.000000 4 O 2.826524 4.927554 4.195798 0.000000 5 H 3.701275 5.055245 4.279788 0.977938 0.000000 6 N 7.612594 7.013899 3.892633 4.854508 4.166817 7 N 5.593438 5.942248 3.870238 2.772736 1.976627 8 N 5.646332 6.169961 2.860608 2.971605 2.557207 9 N 2.567059 5.629395 5.370516 4.193790 5.144615 10 N 9.353078 11.726953 12.337011 11.738502 12.701714 11 C 6.848459 6.469881 4.318182 4.051466 3.210109 12 C 6.916419 6.805964 2.895572 4.280485 3.815608 13 C 4.689035 6.137260 2.741569 2.421638 2.518337 14 C 3.349417 4.911024 2.961327 1.379284 1.911733 15 C 3.676283 3.695363 2.420391 2.480406 2.912631 16 C 3.535415 2.338431 3.597202 2.803585 3.117886 17 C 4.640549 1.341720 3.985145 4.127929 4.330760 18 C 5.572462 2.407078 3.566865 5.045606 5.289913 19 C 5.773559 3.572265 2.345817 4.840816 5.066470 20 C 5.094715 4.064139 1.349370 3.786447 4.022637 21 C 2.868097 4.864869 3.266489 2.399522 3.204055 22 C 1.743763 5.002228 4.688286 2.898307 3.849884 23 C 1.714105 5.960988 7.070976 4.494005 5.399120 24 C 2.543285 6.134688 6.683575 4.928242 5.885720 25 C 3.989035 7.159471 7.746121 6.384385 7.345321 26 C 4.700851 8.043592 9.080947 7.345641 8.292873 27 C 6.077106 9.128279 10.132431 8.680916 9.635007 28 C 6.764074 9.419000 10.026176 9.153868 10.116777 29 C 6.302146 8.688168 8.843687 8.413756 9.367723 30 C 4.985755 7.541121 7.623091 7.028312 7.981111 31 C 8.197644 10.681112 11.290919 10.584881 11.548032 32 H 7.360799 6.717685 5.275501 4.631338 3.697191 33 H 7.418289 7.314807 2.687976 4.966178 4.656117 34 H 2.936100 2.588814 4.474384 2.435617 2.755838 35 H 6.185861 2.680743 4.498896 6.012700 6.307547 36 H 3.745447 5.610554 3.080405 3.329105 4.065247 37 H 2.444492 6.546480 8.100847 5.261272 6.108591 38 H 4.422127 8.059158 9.409110 7.195773 8.110512 39 H 6.774937 9.894905 11.146129 9.473103 10.414456 40 H 7.129960 9.164647 8.994822 9.036122 9.973193 41 H 4.922906 7.117822 6.701607 6.583943 7.509738 42 H 5.271677 6.514891 2.260438 3.356464 3.553953 43 H 4.716618 6.957906 3.798356 2.586870 2.717419 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184953 1.350394 0.000000 9 N 8.183121 6.614689 6.142381 0.000000 10 N 15.681862 14.229935 13.668321 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414431 12 C 1.322135 2.198687 1.341038 7.191104 14.596194 13 C 3.609406 2.432118 1.454894 4.900121 12.347561 14 C 4.488324 2.865567 2.438041 3.775603 11.377514 15 C 4.917392 3.695331 3.265279 3.602129 10.981510 16 C 5.557689 4.185531 4.194388 4.011358 11.117152 17 C 6.127768 5.116490 5.115271 4.810171 11.356307 18 C 6.369757 5.772505 5.471327 5.080384 11.223533 19 C 5.583418 5.244806 4.673855 5.042155 11.453326 20 C 4.690091 4.166711 3.464497 4.533724 11.497220 21 C 5.776266 4.323715 3.754439 2.409986 9.955401 22 C 7.085754 5.389725 5.042054 1.300423 8.874951 23 C 9.194684 7.251691 7.177714 2.308153 7.766230 24 C 9.302231 7.562093 7.249998 1.377838 6.863454 25 C 10.629273 8.974489 8.577366 2.459841 5.388396 26 C 11.808564 10.035734 9.744020 3.742481 4.831459 27 C 13.042869 11.337607 10.979397 4.880759 3.508984 28 C 13.214214 11.682639 11.180502 5.072718 2.596002 29 C 12.182207 10.795956 10.189927 4.225590 3.509297 30 C 10.854244 9.421494 8.848585 2.839421 4.832776 31 C 14.575610 13.091296 12.553167 6.477194 1.158007 32 H 2.151683 2.100878 3.128955 8.566364 16.170886 33 H 2.152952 3.226297 2.128883 7.333712 14.511345 34 H 5.897107 4.202778 4.476227 4.100125 11.196732 35 H 7.409118 6.856480 6.551600 5.490643 10.939615 36 H 6.017328 4.869775 4.028285 2.569641 9.721751 37 H 10.054447 8.029104 8.069655 3.351580 7.731194 38 H 11.850261 9.949160 9.792939 4.098167 5.634812 39 H 13.955197 12.178188 11.884994 5.846529 3.488490 40 H 12.501464 11.272616 10.566465 4.859362 3.489099 41 H 10.075239 8.793128 8.119347 2.464874 5.650921 42 H 3.931891 3.305287 2.070068 4.944816 12.131382 43 H 4.146457 2.795840 2.086343 5.124135 12.450989 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481602 2.537217 0.000000 14 C 4.059178 3.622726 1.516469 0.000000 15 C 4.633006 4.123489 2.682261 1.560289 0.000000 16 C 5.030240 5.058336 3.891181 2.586490 1.481838 17 C 5.725688 5.741000 4.981286 3.820167 2.454486 18 C 6.271938 5.857511 5.295031 4.365228 2.817961 19 C 5.713433 4.910307 4.480465 3.866193 2.422311 20 C 4.787927 3.853604 3.152903 2.665624 1.472107 21 C 5.473350 4.790337 2.596709 1.470019 1.577047 22 C 6.611665 6.176025 3.880866 2.616201 2.672095 23 C 8.507389 8.406303 6.081966 4.784123 4.869896 24 C 8.798353 8.378464 6.035652 4.829424 4.724492 25 C 10.197682 9.648482 7.314644 6.184702 5.966087 26 C 11.283478 10.872620 8.496796 7.330632 7.183740 27 C 12.575692 12.064514 9.701476 8.582102 8.362388 28 C 12.883259 12.165424 9.875674 8.846304 8.508239 29 C 11.955073 11.094509 8.888473 7.933240 7.519067 30 C 10.589725 9.789810 7.559277 6.561997 6.185588 31 C 14.282474 13.504304 11.238013 10.244409 9.870472 32 H 1.080344 3.137247 4.463873 4.874699 5.396116 33 H 3.152567 1.080367 2.872636 4.071183 4.444139 34 H 5.140153 5.498994 4.171112 2.766756 2.224460 35 H 7.335209 6.905283 6.325659 5.357357 3.799882 36 H 5.941483 4.880476 2.758627 2.181824 2.210454 37 H 9.280178 9.329318 7.023684 5.723080 5.842961 38 H 11.212143 10.988964 8.597641 7.384303 7.353573 39 H 13.429306 13.006029 10.618734 9.477079 9.300840 40 H 12.384477 11.373781 9.273091 8.416219 7.922894 41 H 9.912757 8.976161 6.844153 5.936567 5.481703 42 H 4.144963 2.665421 1.087058 2.177442 2.910822 43 H 3.901388 3.166765 1.093344 2.117370 3.552319 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757725 2.368353 1.345726 0.000000 20 C 2.442591 2.734029 2.358886 1.332417 0.000000 21 C 2.635818 3.734197 4.061899 3.636017 2.650331 22 C 3.089247 4.138349 4.658937 4.589414 3.875576 23 C 4.716426 5.575360 6.319375 6.622337 6.135448 24 C 4.823220 5.569125 6.005615 6.185506 5.771763 25 C 6.079784 6.650970 6.899454 7.103541 6.838597 26 C 7.148188 7.703325 8.065781 8.383518 8.141322 27 C 8.356163 8.808229 9.037622 9.355363 9.204792 28 C 8.637546 8.994274 8.997953 9.221547 9.153031 29 C 7.788303 8.122582 7.979038 8.084373 8.025640 30 C 6.477074 6.911242 6.863576 6.943065 6.785691 31 C 10.003776 10.288751 10.209177 10.437004 10.436834 32 H 5.549822 6.165067 6.837414 6.435407 5.622474 33 H 5.552844 6.155719 6.029588 4.912468 3.901341 34 H 1.082984 2.110059 3.400789 3.840445 3.432866 35 H 3.303889 2.190824 1.088551 2.162302 3.331275 36 H 3.477958 4.390081 4.380167 3.704252 2.727364 37 H 5.537877 6.339808 7.173420 7.582844 7.140228 38 H 7.195967 7.822379 8.368437 8.753592 8.450846 39 H 9.216481 9.667479 9.969025 10.346961 10.199042 40 H 8.287882 8.536612 8.212570 8.232512 8.247263 41 H 5.932860 6.345693 6.148095 6.087662 5.926964 42 H 4.315274 5.254615 5.273150 4.257585 2.956516 43 H 4.670780 5.865176 6.283221 5.523012 4.196415 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865750 3.587727 2.539724 1.475188 0.000000 26 C 6.100107 4.722884 3.020657 2.507199 1.401372 27 C 7.285083 5.974880 4.404467 3.778444 2.422091 28 C 7.450742 6.306167 5.207412 4.267471 2.792395 29 C 6.488822 5.518156 4.955096 3.765075 2.422231 30 C 5.126976 4.131837 3.774125 2.485889 1.400732 31 C 8.831631 7.726842 6.621231 5.705454 4.230390 32 H 6.299053 7.326563 9.052294 9.464429 10.893415 33 H 5.004864 6.456666 8.791261 8.601200 9.775391 34 H 2.959509 3.056489 4.259508 4.668583 6.013091 35 H 4.878527 5.282678 6.697672 6.297031 7.005651 36 H 1.085497 2.132421 4.487386 3.914009 4.948103 37 H 4.931589 3.482931 1.080121 2.212841 2.945396 38 H 6.296659 4.842523 2.719423 2.734980 2.162685 39 H 8.230246 6.869656 5.065792 4.654204 3.406304 40 H 6.950410 6.155815 5.898597 4.635085 3.406621 41 H 4.470066 3.733623 4.042120 2.677022 2.147235 42 H 2.751390 4.143561 6.477294 6.201093 7.347411 43 H 3.086802 4.116135 6.092364 6.138940 7.417116 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415989 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916728 13.236442 13.617321 12.743326 11.368012 33 H 11.057322 12.179719 12.161531 11.017366 9.768133 34 H 6.935292 8.214584 8.668375 7.962380 6.634503 35 H 8.117032 8.972727 8.855211 7.858128 6.869866 36 H 6.270223 7.334686 7.315590 6.227793 4.936436 37 H 2.909437 4.244476 5.282998 5.313726 4.315791 38 H 1.084509 2.132990 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611520 9.726677 9.747609 8.659277 7.390408 43 H 8.515233 9.731378 9.979219 9.069516 7.753429 31 32 33 34 35 31 C 0.000000 32 H 15.030017 0.000000 33 H 13.451989 4.168720 0.000000 34 H 10.064647 5.530126 6.128899 0.000000 35 H 9.980227 7.868246 7.020539 4.186043 0.000000 36 H 8.634860 6.864893 4.859390 3.970499 5.126480 37 H 6.625223 9.746620 9.768522 4.953083 7.493705 38 H 4.586470 11.771452 11.271207 6.822260 8.481115 39 H 2.674092 14.050147 13.159939 8.994171 9.885286 40 H 2.674128 13.217737 11.199167 8.582290 8.028504 41 H 4.600057 10.739598 8.883791 6.241397 6.196151 42 H 11.056251 5.194188 2.568069 4.799455 6.245785 43 H 11.341550 4.809071 3.515597 4.756486 7.298729 36 37 38 39 40 36 H 0.000000 37 H 5.560198 0.000000 38 H 6.621950 2.243522 0.000000 39 H 8.335005 4.695130 2.459678 0.000000 40 H 6.548329 6.336482 4.959114 4.301788 0.000000 41 H 4.130476 4.790714 4.296397 4.958222 2.482534 42 H 2.486071 7.483308 8.843320 10.695896 8.924286 43 H 3.240737 6.969174 8.548049 10.602336 9.506765 41 42 43 41 H 0.000000 42 H 6.570606 0.000000 43 H 7.122743 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637682 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2486954793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000038 0.000023 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000352 -0.000000436 -0.000000971 2 9 0.000000182 0.000001609 0.000000201 3 9 0.000000123 0.000001604 0.000000868 4 8 -0.000000018 0.000000987 -0.000001694 5 1 -0.000000049 0.000001346 -0.000000426 6 7 0.000000172 0.000003028 -0.000000338 7 7 0.000000069 0.000001951 -0.000000668 8 7 0.000000295 0.000001719 0.000000109 9 7 -0.000000067 -0.000000645 0.000000004 10 7 -0.000000167 -0.000003468 0.000001013 11 6 0.000000143 0.000002336 -0.000000327 12 6 -0.000000014 0.000001929 -0.000000021 13 6 0.000000267 0.000001287 -0.000000255 14 6 -0.000000003 0.000000030 0.000000101 15 6 -0.000000247 0.000001499 0.000000444 16 6 0.000000295 0.000001207 -0.000000183 17 6 -0.000000005 0.000000950 -0.000000055 18 6 0.000000101 0.000001464 0.000001144 19 6 0.000000578 0.000001688 0.000000983 20 6 -0.000000328 0.000000638 0.000001004 21 6 0.000000344 0.000000560 -0.000000361 22 6 -0.000000017 -0.000000300 -0.000000316 23 6 0.000000057 -0.000000575 -0.000000981 24 6 -0.000000308 -0.000001274 -0.000000239 25 6 -0.000000087 -0.000001784 -0.000000175 26 6 -0.000000060 -0.000002114 -0.000000825 27 6 -0.000000224 -0.000002829 -0.000000014 28 6 -0.000000078 -0.000002467 0.000000257 29 6 -0.000000001 -0.000002204 0.000000603 30 6 -0.000000083 -0.000001692 0.000000488 31 6 -0.000000303 -0.000004066 0.000000371 32 1 0.000000130 0.000002892 -0.000000728 33 1 0.000000259 0.000001770 0.000000809 34 1 0.000000012 0.000001128 -0.000000625 35 1 0.000000128 0.000001085 0.000001235 36 1 -0.000000013 -0.000000041 0.000000541 37 1 -0.000000083 -0.000000962 -0.000001215 38 1 -0.000000241 -0.000002003 -0.000001127 39 1 -0.000000264 -0.000002952 -0.000000656 40 1 -0.000000036 -0.000002575 0.000001206 41 1 -0.000000077 -0.000001641 0.000000899 42 1 0.000000076 0.000000567 0.000000435 43 1 -0.000000105 0.000000755 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004066 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000161 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 23 24 25 26 27 28 29 30 43 44 46 64 DE= -1.91D-11 DEPred=-3.56D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 ITU= 1 0 1 0 Eigenvalues --- 0.00012 0.00055 0.00180 0.00525 0.00843 Eigenvalues --- 0.01003 0.01301 0.01385 0.01609 0.01774 Eigenvalues --- 0.01796 0.01881 0.01899 0.01996 0.02068 Eigenvalues --- 0.02088 0.02110 0.02145 0.02154 0.02179 Eigenvalues --- 0.02189 0.02205 0.02218 0.02249 0.02367 Eigenvalues --- 0.02415 0.02485 0.02518 0.02596 0.02628 Eigenvalues --- 0.02935 0.03040 0.04041 0.05024 0.05687 Eigenvalues --- 0.05705 0.05933 0.06539 0.06712 0.07253 Eigenvalues --- 0.07962 0.08042 0.09069 0.10095 0.12502 Eigenvalues --- 0.13130 0.13263 0.14620 0.15562 0.15929 Eigenvalues --- 0.15973 0.16002 0.16016 0.16035 0.16054 Eigenvalues --- 0.16202 0.17184 0.17939 0.19387 0.20500 Eigenvalues --- 0.21073 0.22111 0.22323 0.22830 0.23186 Eigenvalues --- 0.23861 0.23913 0.24465 0.24641 0.25074 Eigenvalues --- 0.25154 0.25912 0.26308 0.27679 0.28677 Eigenvalues --- 0.29521 0.29909 0.30594 0.32108 0.32813 Eigenvalues --- 0.33275 0.33650 0.34358 0.34690 0.34970 Eigenvalues --- 0.35036 0.35220 0.35288 0.35375 0.35428 Eigenvalues --- 0.35465 0.35508 0.35578 0.35726 0.35949 Eigenvalues --- 0.36126 0.36679 0.38661 0.40132 0.42066 Eigenvalues --- 0.42492 0.44110 0.45480 0.45748 0.46289 Eigenvalues --- 0.46650 0.47527 0.47631 0.48998 0.49925 Eigenvalues --- 0.50954 0.51486 0.51718 0.52270 0.53950 Eigenvalues --- 0.54751 0.55104 0.56578 0.58952 0.60812 Eigenvalues --- 0.64015 0.69099 1.29768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.87918808D-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: 0.43693 0.56307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00001 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98019 0.00000 -0.00000 0.00000 -0.00000 2.98019 R26 2.54462 -0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 0.00000 -0.00000 1.91209 A6 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27366 0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 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A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 0.00000 -0.00000 0.00874 D2 3.13786 -0.00000 -0.00001 -0.00000 -0.00001 3.13785 D3 -0.00946 0.00000 0.00000 -0.00000 0.00000 -0.00946 D4 3.13002 0.00000 0.00001 0.00000 0.00001 3.13003 D5 -0.89718 0.00000 0.00001 0.00001 0.00002 -0.89716 D6 1.64611 0.00000 0.00000 0.00001 0.00002 1.64613 D7 2.86573 0.00000 0.00000 0.00001 0.00002 2.86574 D8 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00560 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 -0.00000 -0.00000 -0.00000 -0.00001 -3.13098 D12 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D13 3.13382 0.00000 -0.00000 -0.00000 -0.00000 3.13381 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00292 0.00000 -0.00000 0.00000 -0.00000 -0.00292 D17 3.13391 0.00000 0.00000 0.00000 0.00001 3.13391 D18 -3.13713 0.00000 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3.06845 D55 -2.48076 0.00000 -0.00000 -0.00000 -0.00001 -2.48077 D56 0.52194 0.00000 -0.00000 -0.00000 -0.00000 0.52193 D57 1.23358 -0.00000 -0.00001 -0.00001 -0.00002 1.23356 D58 -2.04690 -0.00000 -0.00001 -0.00001 -0.00001 -2.04692 D59 -0.20535 -0.00000 -0.00001 -0.00000 -0.00001 -0.20536 D60 -2.55784 -0.00000 -0.00001 -0.00000 -0.00001 -2.55785 D61 2.32220 -0.00000 -0.00000 0.00000 0.00000 2.32220 D62 -0.03029 -0.00000 0.00000 0.00000 0.00000 -0.03029 D63 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 -0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02241 D66 2.91693 -0.00000 -0.00000 0.00000 -0.00000 2.91692 D67 -2.83271 -0.00000 -0.00000 -0.00000 -0.00000 -2.83271 D68 0.51039 -0.00000 -0.00000 -0.00000 -0.00001 0.51038 D69 0.50699 0.00000 0.00000 0.00000 0.00000 0.50699 D70 -2.43310 0.00000 -0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 -0.00000 0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 0.00000 0.00000 0.00000 2.65368 D73 2.74441 -0.00000 0.00000 0.00000 0.00001 2.74442 D74 -0.25261 -0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11641 -0.00000 0.00001 -0.00001 -0.00001 -0.11641 D76 3.01201 -0.00000 0.00000 -0.00001 -0.00001 3.01200 D77 1.20290 0.00000 0.00001 -0.00001 0.00000 1.20290 D78 -1.95186 -0.00000 0.00000 -0.00001 -0.00001 -1.95187 D79 -2.73322 0.00000 0.00001 -0.00001 0.00000 -2.73322 D80 0.39520 -0.00000 0.00000 -0.00001 -0.00001 0.39519 D81 0.00874 -0.00000 -0.00000 0.00000 -0.00000 0.00874 D82 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13051 -0.00000 -0.00001 -0.00000 -0.00001 -3.13052 D84 0.00443 -0.00000 -0.00000 -0.00000 -0.00000 0.00443 D85 -3.04501 -0.00000 -0.00004 0.00001 -0.00002 -3.04503 D86 0.09780 -0.00000 -0.00004 0.00001 -0.00002 0.09778 D87 0.10351 -0.00000 -0.00004 0.00001 -0.00003 0.10349 D88 -3.03686 -0.00000 -0.00004 0.00001 -0.00003 -3.03688 D89 -3.13468 0.00000 -0.00000 0.00000 0.00000 -3.13468 D90 0.01366 -0.00000 -0.00000 0.00000 -0.00000 0.01366 D91 0.00570 0.00000 -0.00000 0.00000 -0.00000 0.00570 D92 -3.12915 -0.00000 -0.00001 0.00000 -0.00000 -3.12915 D93 3.13594 -0.00000 -0.00000 -0.00000 -0.00000 3.13594 D94 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 0.00000 -0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13203 0.00000 0.00001 -0.00000 0.00001 3.13203 D100 -0.00631 0.00000 0.00000 -0.00000 0.00000 -0.00631 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 -0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D105 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.182112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636762 5.304936 7.292583 2 9 0 -1.112302 7.929050 3.839536 3 9 0 3.889960 9.619456 3.879543 4 8 0 3.111845 5.625456 4.902888 5 1 0 3.255932 5.387751 3.965286 6 7 0 5.261705 7.451468 0.951945 7 7 0 4.353231 6.048850 2.459987 8 7 0 4.952825 7.085632 3.083794 9 7 0 2.052623 7.543067 8.479016 10 7 0 -0.385657 9.409255 15.450059 11 6 0 4.561704 6.314275 1.182974 12 6 0 5.485949 7.911044 2.171184 13 6 0 4.938220 7.172738 4.536005 14 6 0 3.537382 6.927699 5.062588 15 6 0 2.418962 8.007012 4.925717 16 6 0 1.062352 7.513027 4.591906 17 6 0 0.117081 8.365651 4.152921 18 6 0 0.347573 9.796774 4.257136 19 6 0 1.635758 10.182302 4.203009 20 6 0 2.660538 9.346071 4.363882 21 6 0 3.072391 7.578964 6.295711 22 6 0 2.291700 6.919490 7.363177 23 6 0 1.000657 5.525905 8.868875 24 6 0 1.320313 6.766177 9.349993 25 6 0 0.952466 7.318228 10.667607 26 6 0 0.309172 6.531064 11.632174 27 6 0 -0.038332 7.064037 12.863110 28 6 0 0.260197 8.402471 13.146045 29 6 0 0.906470 9.198339 12.194131 30 6 0 1.248278 8.654701 10.964905 31 6 0 -0.097576 8.960131 14.422306 32 1 0 4.195812 5.665583 0.400373 33 1 0 6.012074 8.815938 2.438678 34 1 0 0.832056 6.462226 4.716947 35 1 0 -0.482231 10.433445 4.558827 36 1 0 3.700044 8.372143 6.689694 37 1 0 0.432947 4.739062 9.343475 38 1 0 0.080891 5.490743 11.427778 39 1 0 -0.535597 6.451463 13.606534 40 1 0 1.135593 10.233681 12.420225 41 1 0 1.748335 9.261562 10.219655 42 1 0 5.324493 8.148026 4.821140 43 1 0 5.582403 6.391105 4.947683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134868 0.000000 3 F 5.944815 5.280312 0.000000 4 O 2.826525 4.927543 4.195799 0.000000 5 H 3.701280 5.055243 4.279798 0.977938 0.000000 6 N 7.612589 7.013860 3.892646 4.854500 4.166807 7 N 5.593442 5.942252 3.870269 2.772736 1.976624 8 N 5.646331 6.169949 2.860622 2.971603 2.557201 9 N 2.567059 5.629433 5.370507 4.193790 5.144618 10 N 9.353076 11.727032 12.337014 11.738504 12.701719 11 C 6.848458 6.469866 4.318211 4.051460 3.210102 12 C 6.916413 6.805926 2.895573 4.280478 3.815598 13 C 4.689033 6.137255 2.741572 2.421638 2.518332 14 C 3.349417 4.911020 2.961327 1.379283 1.911734 15 C 3.676290 3.695362 2.420390 2.480406 2.912641 16 C 3.535430 2.338431 3.597203 2.803578 3.117891 17 C 4.640570 1.341720 3.985145 4.127921 4.330760 18 C 5.572482 2.407077 3.566865 5.045600 5.289916 19 C 5.773575 3.572267 2.345816 4.840817 5.066478 20 C 5.094721 4.064137 1.349371 3.786447 4.022645 21 C 2.868099 4.864875 3.266479 2.399522 3.204057 22 C 1.743764 5.002249 4.688279 2.898307 3.849887 23 C 1.714104 5.961037 7.070973 4.494005 5.399123 24 C 2.543285 6.134739 6.683570 4.928242 5.885724 25 C 3.989034 7.159535 7.746117 6.384386 7.345325 26 C 4.700844 8.043641 9.080941 7.345637 8.292872 27 C 6.077100 9.128338 10.132429 8.680913 9.635007 28 C 6.764071 9.419076 10.026180 9.153870 10.116782 29 C 6.302149 8.688256 8.843694 8.413762 9.367734 30 C 4.985759 7.541206 7.623096 7.028318 7.981121 31 C 8.197641 10.681190 11.290925 10.584883 11.548038 32 H 7.360799 6.717678 5.275536 4.631332 3.697184 33 H 7.418281 7.314760 2.687955 4.966169 4.656106 34 H 2.936116 2.588813 4.474385 2.435609 2.755841 35 H 6.185884 2.680739 4.498896 6.012696 6.307550 36 H 3.745446 5.610563 3.080390 3.329106 4.065247 37 H 2.444492 6.546538 8.100847 5.261273 6.108596 38 H 4.422115 8.059186 9.409098 7.195764 8.110504 39 H 6.774928 9.894954 11.146124 9.473097 10.414453 40 H 7.129965 9.164747 8.994835 9.036131 9.973207 41 H 4.922915 7.117918 6.701616 6.583953 7.509753 42 H 5.271674 6.514893 2.260441 3.356464 3.553949 43 H 4.716609 6.957898 3.798359 2.586868 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614695 6.142381 0.000000 10 N 15.681867 14.229945 13.668325 7.617303 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414441 12 C 1.322135 2.198687 1.341038 7.191097 14.596195 13 C 3.609407 2.432116 1.454894 4.900117 12.347560 14 C 4.488319 2.865574 2.438041 3.775602 11.377518 15 C 4.917386 3.695351 3.265284 3.602136 10.981528 16 C 5.557668 4.185544 4.194383 4.011379 11.117189 17 C 6.127735 5.116499 5.115262 4.810205 11.356372 18 C 6.369729 5.772519 5.471322 5.080419 11.223605 19 C 5.583401 5.244827 4.673857 5.042179 11.453377 20 C 4.690086 4.166736 3.464504 4.533731 11.497244 21 C 5.776261 4.323722 3.754440 2.409987 9.955408 22 C 7.085749 5.389731 5.042054 1.300424 8.874955 23 C 9.194678 7.251694 7.177711 2.308152 7.766225 24 C 9.302226 7.562098 7.249996 1.377838 6.863454 25 C 10.629271 8.974494 8.577365 2.459843 5.388396 26 C 11.808557 10.035734 9.744016 3.742482 4.831461 27 C 13.042866 11.337609 10.979395 4.880762 3.508987 28 C 13.214218 11.682649 11.180505 5.072723 2.596002 29 C 12.182216 10.795971 10.189934 4.225597 3.509294 30 C 10.854250 9.421508 8.848591 2.839427 4.832774 31 C 14.575616 13.091307 12.553173 6.477200 1.158007 32 H 2.151684 2.100877 3.128955 8.566369 16.170899 33 H 2.152953 3.226296 2.128882 7.333699 14.511342 34 H 5.897086 4.202787 4.476221 4.100142 11.196763 35 H 7.409089 6.856493 6.551596 5.490688 10.939709 36 H 6.017325 4.869781 4.028286 2.569637 9.721756 37 H 10.054443 8.029108 8.069652 3.351579 7.731183 38 H 11.850248 9.949153 9.792930 4.098166 5.634816 39 H 13.955191 12.178187 11.884991 5.846531 3.488496 40 H 12.501478 11.272637 10.566476 4.859370 3.489093 41 H 10.075250 8.793147 8.119355 2.464881 5.650917 42 H 3.931896 3.305288 2.070069 4.944812 12.131382 43 H 4.146461 2.795824 2.086340 5.124127 12.450979 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059178 3.622719 1.516470 0.000000 15 C 4.633015 4.123478 2.682265 1.560292 0.000000 16 C 5.030238 5.058312 3.891179 2.586488 1.481837 17 C 5.725680 5.740966 4.981283 3.820165 2.454485 18 C 6.271935 5.857480 5.295032 4.365229 2.817961 19 C 5.713441 4.910285 4.480470 3.866198 2.422313 20 C 4.787942 3.853592 3.152909 2.665627 1.472106 21 C 5.473351 4.790330 2.596710 1.470019 1.577046 22 C 6.611666 6.176018 3.880864 2.616200 2.672099 23 C 8.507389 8.406295 6.081959 4.784122 4.869905 24 C 8.798354 8.378457 6.035646 4.829423 4.724502 25 C 10.197686 9.648477 7.314639 6.184703 5.966099 26 C 11.283475 10.872612 8.496790 7.330629 7.183745 27 C 12.575693 12.064509 9.701472 8.582101 8.362398 28 C 12.883268 12.165424 9.875673 8.846308 8.508257 29 C 11.955088 11.094513 8.888473 7.933247 7.519091 30 C 10.589739 9.789812 7.559275 6.562003 6.185612 31 C 14.282484 13.504307 11.238014 10.244414 9.870491 32 H 1.080343 3.137247 4.463870 4.874701 5.396130 33 H 3.152567 1.080367 2.872638 4.071173 4.444117 34 H 5.140148 5.498972 4.171109 2.766752 2.224460 35 H 7.335205 6.905253 6.325664 5.357361 3.799883 36 H 5.941485 4.880472 2.758628 2.181824 2.210454 37 H 9.280178 9.329311 7.023676 5.723080 5.842973 38 H 11.212132 10.988951 8.597633 7.384296 7.353570 39 H 13.429302 13.006023 10.618729 9.477077 9.300846 40 H 12.384498 11.373789 9.273094 8.416230 7.922925 41 H 9.912777 8.976165 6.844153 5.936577 5.481734 42 H 4.144966 2.665426 1.087058 2.177443 2.910829 43 H 3.901380 3.166775 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442589 2.734027 2.358884 1.332418 0.000000 21 C 2.635821 3.734204 4.061908 3.636025 2.650330 22 C 3.089260 4.138369 4.658957 4.589430 3.875579 23 C 4.716452 5.575401 6.319413 6.622363 6.135458 24 C 4.823247 5.569169 6.005658 6.185536 5.771773 25 C 6.079816 6.651023 6.899509 7.103579 6.838612 26 C 7.148209 7.703365 8.065824 8.383546 8.141330 27 C 8.356189 8.808277 9.037674 9.355399 9.204806 28 C 8.637583 8.994338 8.998022 9.221597 9.153054 29 C 7.788350 8.122658 7.979121 8.084434 8.025670 30 C 6.477121 6.911316 6.863655 6.943122 6.785719 31 C 10.003814 10.288817 10.209250 10.437057 10.436860 32 H 5.549826 6.165065 6.837419 6.435423 5.622495 33 H 5.552812 6.155675 6.029544 4.912429 3.901313 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162304 3.331274 36 H 3.477961 4.390090 4.380179 3.704262 2.727363 37 H 5.537909 6.339856 7.173463 7.582875 7.140241 38 H 7.195974 7.822401 8.368460 8.753607 8.450844 39 H 9.216500 9.667518 9.969069 10.346991 10.199052 40 H 8.287937 8.536699 8.212666 8.232584 8.247301 41 H 5.932917 6.345779 6.148187 6.087730 5.927000 42 H 4.315277 5.254619 5.273158 4.257597 2.956527 43 H 4.670776 5.865171 6.283222 5.523018 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539721 1.475188 0.000000 26 C 6.100107 4.722883 3.020648 2.507196 1.401372 27 C 7.285086 5.974880 4.404459 3.778442 2.422091 28 C 7.450750 6.306171 5.207407 4.267471 2.792395 29 C 6.488832 5.518163 4.955095 3.765076 2.422232 30 C 5.126985 4.131843 3.774125 2.485891 1.400732 31 C 8.831640 7.726846 6.621225 5.705454 4.230389 32 H 6.299056 7.326566 9.052295 9.464433 10.893421 33 H 5.004852 6.456655 8.791249 8.601187 9.775380 34 H 2.959510 3.056499 4.259534 4.668608 6.013119 35 H 4.878541 5.282704 6.697718 6.297086 7.005722 36 H 1.085497 2.132420 4.487381 3.914005 4.948102 37 H 4.931589 3.482930 1.080121 2.212839 2.945390 38 H 6.296655 4.842517 2.719410 2.734976 2.162685 39 H 8.230248 6.869655 5.065782 4.654202 3.406304 40 H 6.950423 6.155824 5.898597 4.635087 3.406621 41 H 4.470078 3.733632 4.042124 2.677025 2.147235 42 H 2.751391 4.143560 6.477286 6.201086 7.347405 43 H 3.086803 4.116131 6.092349 6.138927 7.417103 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916726 13.236444 13.617333 12.743345 11.368030 33 H 11.057310 12.179711 12.161527 11.017363 9.768127 34 H 6.935309 8.214604 8.668406 7.962420 6.634544 35 H 8.117089 8.972796 8.855302 7.858235 6.869966 36 H 6.270222 7.334689 7.315595 6.227799 4.936438 37 H 2.909422 4.244460 5.282986 5.313719 4.315788 38 H 1.084509 2.132990 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408943 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147392 1.083391 42 H 8.611515 9.726675 9.747608 8.659277 7.390406 43 H 8.515220 9.731366 9.979209 9.069505 7.753417 31 32 33 34 35 31 C 0.000000 32 H 15.030031 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064678 5.530126 6.128870 0.000000 35 H 9.980322 7.868248 7.020496 4.186041 0.000000 36 H 8.634867 6.864897 4.859381 3.970500 5.126499 37 H 6.625210 9.746623 9.768510 4.953114 7.493758 38 H 4.586470 11.771440 11.271193 6.822264 8.481150 39 H 2.674091 14.050143 13.159930 8.994185 9.885345 40 H 2.674128 13.217764 11.199167 8.582337 8.028627 41 H 4.600057 10.739623 8.883786 6.241446 6.196266 42 H 11.056253 5.194191 2.568073 4.799454 6.245798 43 H 11.341541 4.809058 3.515613 4.756479 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.621947 2.243499 0.000000 39 H 8.335007 4.695111 2.459678 0.000000 40 H 6.548337 6.336477 4.959114 4.301788 0.000000 41 H 4.130479 4.790714 4.296396 4.958221 2.482534 42 H 2.486073 7.483299 8.843313 10.695893 8.924289 43 H 3.240740 6.969156 8.548037 10.602324 9.506755 41 42 43 41 H 0.000000 42 H 6.570603 0.000000 43 H 7.122731 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276213 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2468271227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000005 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000000045 0.000000052 -0.000001076 2 9 0.000000049 0.000001510 0.000000023 3 9 0.000000196 0.000001255 0.000001009 4 8 0.000000027 0.000001015 -0.000000613 5 1 0.000000007 0.000001296 -0.000001156 6 7 0.000000238 0.000002436 0.000000185 7 7 -0.000000004 0.000002040 -0.000000694 8 7 0.000000056 0.000001756 -0.000000305 9 7 0.000000065 -0.000000758 -0.000000264 10 7 -0.000000219 -0.000004010 0.000000698 11 6 0.000000003 0.000002626 -0.000000629 12 6 0.000000294 0.000001997 0.000000358 13 6 -0.000000128 0.000000875 0.000000055 14 6 0.000000062 0.000000833 -0.000000423 15 6 0.000000362 0.000000750 0.000000312 16 6 -0.000000062 0.000001137 -0.000000066 17 6 0.000000162 0.000001575 0.000000477 18 6 0.000000139 0.000001203 0.000000926 19 6 -0.000000038 0.000001190 0.000001259 20 6 0.000000328 0.000001240 0.000000727 21 6 -0.000000231 0.000000103 -0.000000027 22 6 0.000000034 -0.000000103 -0.000000216 23 6 -0.000000315 -0.000001140 -0.000001064 24 6 -0.000000018 -0.000001001 -0.000000398 25 6 -0.000000135 -0.000001631 -0.000000158 26 6 -0.000000273 -0.000002222 -0.000000316 27 6 -0.000000175 -0.000002339 -0.000000294 28 6 -0.000000216 -0.000002992 0.000000393 29 6 -0.000000239 -0.000002491 0.000000947 30 6 -0.000000065 -0.000001830 0.000000460 31 6 0.000000034 -0.000003191 0.000000351 32 1 0.000000072 0.000002970 -0.000000866 33 1 0.000000153 0.000001929 0.000000655 34 1 0.000000017 0.000001021 -0.000000513 35 1 0.000000247 0.000001203 0.000001251 36 1 0.000000062 0.000000030 0.000000362 37 1 -0.000000276 -0.000001129 -0.000001443 38 1 -0.000000172 -0.000002012 -0.000000963 39 1 -0.000000183 -0.000003009 -0.000000630 40 1 -0.000000078 -0.000002503 0.000001134 41 1 -0.000000003 -0.000001424 0.000000660 42 1 0.000000086 0.000000950 0.000000304 43 1 0.000000092 0.000000790 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004010 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 0.000000386 RMS 0.000000106 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 23 24 25 26 27 28 29 30 43 44 46 65 DE= -2.73D-11 DEPred=-6.18D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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= 1 1 0 1 0 Eigenvalues --- 0.00002 0.00111 0.00238 0.00331 0.00671 Eigenvalues --- 0.00922 0.01135 0.01336 0.01595 0.01774 Eigenvalues --- 0.01789 0.01878 0.01898 0.01993 0.02034 Eigenvalues --- 0.02075 0.02093 0.02109 0.02148 0.02178 Eigenvalues --- 0.02189 0.02205 0.02217 0.02243 0.02329 Eigenvalues --- 0.02385 0.02476 0.02512 0.02582 0.02608 Eigenvalues --- 0.02698 0.03001 0.04236 0.04914 0.05476 Eigenvalues --- 0.05680 0.05904 0.06685 0.06701 0.07348 Eigenvalues --- 0.07675 0.08145 0.08984 0.09908 0.11635 Eigenvalues --- 0.12362 0.13043 0.14580 0.15421 0.15918 Eigenvalues --- 0.15970 0.15999 0.16010 0.16040 0.16057 Eigenvalues --- 0.16194 0.17135 0.18099 0.19064 0.20091 Eigenvalues --- 0.20475 0.21843 0.22049 0.22799 0.22868 Eigenvalues --- 0.23813 0.23898 0.24432 0.24538 0.24770 Eigenvalues --- 0.25114 0.25712 0.26151 0.27485 0.28777 Eigenvalues --- 0.29208 0.29622 0.30308 0.32170 0.32628 Eigenvalues --- 0.33039 0.33333 0.34295 0.34676 0.34962 Eigenvalues --- 0.35020 0.35209 0.35287 0.35354 0.35426 Eigenvalues --- 0.35465 0.35513 0.35570 0.35727 0.35949 Eigenvalues --- 0.36127 0.36536 0.38762 0.40087 0.42167 Eigenvalues --- 0.42483 0.44347 0.45527 0.45671 0.46044 Eigenvalues --- 0.46566 0.47184 0.47571 0.49114 0.50038 Eigenvalues --- 0.51058 0.51352 0.51527 0.52250 0.54019 Eigenvalues --- 0.54938 0.56001 0.56516 0.59009 0.60835 Eigenvalues --- 0.64009 0.70042 1.29585 Eigenvalue 1 is 1.69D-05 Eigenvector: D87 D88 D85 D86 D75 1 -0.46785 -0.46003 -0.45008 -0.44225 0.12960 D77 D76 D78 D79 D80 1 0.12837 0.12807 0.12684 0.10748 0.10596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.97982322D-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: 0.34986 0.65014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 0.00000 2.45745 R14 2.60374 0.00000 -0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 -0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 -0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98019 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04943 R41 2.64601 -0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 0.00000 1.79475 A4 1.79492 0.00000 -0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 -0.00000 2.27366 A8 1.94953 0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 -0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A15 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92432 A16 1.88806 -0.00000 -0.00000 0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96290 0.00000 -0.00000 0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 0.00000 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2.15504 0.00000 0.00000 -0.00000 0.00000 2.15505 A41 2.06099 -0.00000 0.00000 0.00000 0.00000 2.06099 A42 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08375 -0.00000 -0.00000 -0.00000 -0.00000 2.08374 A44 2.18381 -0.00000 0.00000 -0.00000 0.00000 2.18381 A45 2.03229 -0.00000 0.00000 0.00000 0.00000 2.03229 A46 2.12909 -0.00000 -0.00000 0.00000 -0.00000 2.12909 A47 1.93536 0.00000 0.00000 -0.00000 -0.00000 1.93536 A48 1.94913 0.00000 0.00000 0.00000 0.00000 1.94913 A49 1.99289 0.00000 0.00000 0.00000 0.00000 1.99289 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A52 1.93214 -0.00000 -0.00000 0.00000 0.00000 1.93214 A53 2.10042 0.00000 -0.00000 0.00000 0.00000 2.10042 A54 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A55 1.99656 -0.00000 0.00000 -0.00000 0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 0.00001 0.00001 2.07847 A57 2.20814 0.00000 0.00000 -0.00001 -0.00001 2.20814 A58 2.11652 0.00000 0.00000 -0.00001 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-0.86528 D37 2.91711 0.00000 -0.00000 0.00001 0.00001 2.91712 D38 1.61312 0.00000 -0.00000 0.00000 0.00000 1.61313 D39 -0.04034 0.00000 0.00000 0.00000 0.00001 -0.04033 D40 -2.56039 0.00000 -0.00000 -0.00000 -0.00000 -2.56039 D41 2.45140 0.00000 0.00001 -0.00001 -0.00000 2.45140 D42 -0.06865 0.00000 0.00000 -0.00001 -0.00001 -0.06866 D43 0.07408 -0.00000 -0.00001 0.00001 -0.00000 0.07408 D44 2.66883 0.00000 -0.00000 0.00001 0.00001 2.66884 D45 -2.39644 -0.00000 -0.00001 0.00000 -0.00000 -2.39645 D46 0.19831 0.00000 -0.00000 0.00001 0.00001 0.19831 D47 -2.87199 -0.00000 -0.00001 -0.00001 -0.00002 -2.87201 D48 0.28457 -0.00000 -0.00001 -0.00001 -0.00002 0.28455 D49 -0.28301 -0.00000 -0.00000 -0.00001 -0.00001 -0.28302 D50 2.87354 0.00000 -0.00000 -0.00001 -0.00001 2.87353 D51 2.29676 -0.00000 -0.00001 -0.00001 -0.00002 2.29674 D52 -0.82987 -0.00000 -0.00001 -0.00001 -0.00002 -0.82989 D53 0.06575 0.00000 0.00001 0.00002 0.00003 0.06578 D54 3.06845 0.00000 0.00001 0.00002 0.00003 3.06848 D55 -2.48077 -0.00000 0.00000 0.00001 0.00002 -2.48075 D56 0.52193 -0.00000 0.00000 0.00001 0.00002 0.52195 D57 1.23356 0.00000 0.00001 0.00002 0.00003 1.23359 D58 -2.04692 0.00000 0.00001 0.00002 0.00002 -2.04689 D59 -0.20536 0.00000 0.00001 0.00000 0.00001 -0.20535 D60 -2.55785 0.00000 0.00001 0.00000 0.00001 -2.55784 D61 2.32220 0.00000 -0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 -0.00000 -0.00000 0.00001 0.00001 3.13425 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00000 0.00000 0.00000 -0.02241 D66 2.91692 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 0.00000 0.00000 -0.00000 0.00000 0.51038 D69 0.50699 -0.00000 -0.00000 0.00001 0.00001 0.50700 D70 -2.43310 -0.00000 0.00000 0.00000 0.00001 -2.43309 D71 -0.27126 0.00000 0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 -0.00000 -0.00000 -0.00000 2.65368 D73 2.74442 0.00000 -0.00000 -0.00000 -0.00001 2.74441 D74 -0.25261 0.00000 -0.00000 -0.00001 -0.00001 -0.25262 D75 -0.11641 0.00000 0.00000 0.00004 0.00005 -0.11637 D76 3.01200 0.00000 0.00001 0.00002 0.00003 3.01203 D77 1.20290 0.00000 -0.00000 0.00004 0.00004 1.20294 D78 -1.95187 0.00000 0.00000 0.00002 0.00003 -1.95184 D79 -2.73322 0.00000 -0.00000 0.00004 0.00004 -2.73319 D80 0.39519 0.00000 0.00000 0.00002 0.00002 0.39522 D81 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D82 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D83 -3.13052 0.00000 0.00000 -0.00001 -0.00000 -3.13052 D84 0.00443 -0.00000 0.00000 -0.00001 -0.00000 0.00443 D85 -3.04503 0.00000 0.00002 0.00001 0.00002 -3.04501 D86 0.09778 0.00000 0.00001 0.00001 0.00003 0.09781 D87 0.10349 0.00000 0.00002 0.00001 0.00003 0.10351 D88 -3.03688 0.00000 0.00002 0.00001 0.00003 -3.03685 D89 -3.13468 0.00000 -0.00000 0.00001 0.00000 -3.13468 D90 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D91 0.00570 -0.00000 0.00000 -0.00000 0.00000 0.00570 D92 -3.12915 0.00000 0.00000 -0.00000 -0.00000 -3.12915 D93 3.13594 -0.00000 0.00000 -0.00001 -0.00001 3.13594 D94 -0.00443 0.00000 0.00000 -0.00001 -0.00001 -0.00443 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 -0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13203 -0.00000 -0.00000 0.00001 0.00000 3.13204 D100 -0.00631 -0.00000 -0.00000 0.00000 -0.00000 -0.00631 D101 -0.00117 -0.00000 0.00000 -0.00001 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00001 -0.00000 -3.14092 D103 3.13719 -0.00000 -0.00000 0.00000 0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 -0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.601381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636819 5.304915 7.292608 2 9 0 -1.112305 7.929109 3.839602 3 9 0 3.889976 9.619442 3.879522 4 8 0 3.111834 5.625450 4.902876 5 1 0 3.255895 5.387756 3.965267 6 7 0 5.261696 7.451452 0.951924 7 7 0 4.353182 6.048857 2.459962 8 7 0 4.952816 7.085613 3.083773 9 7 0 2.052632 7.543073 8.479009 10 7 0 -0.385758 9.409264 15.450023 11 6 0 4.561659 6.314282 1.182948 12 6 0 5.485961 7.911013 2.171165 13 6 0 4.938225 7.172712 4.535984 14 6 0 3.537389 6.927687 5.062580 15 6 0 2.418980 8.007010 4.925719 16 6 0 1.062360 7.513044 4.591921 17 6 0 0.117091 8.365689 4.152970 18 6 0 0.347603 9.796808 4.257210 19 6 0 1.635791 10.182318 4.203059 20 6 0 2.660564 9.346071 4.363892 21 6 0 3.072415 7.578953 6.295710 22 6 0 2.291724 6.919483 7.363180 23 6 0 1.000713 5.525894 8.868898 24 6 0 1.320340 6.766180 9.349997 25 6 0 0.952476 7.318234 10.667605 26 6 0 0.309226 6.531050 11.632183 27 6 0 -0.038304 7.064020 12.863112 28 6 0 0.260153 8.402475 13.146027 29 6 0 0.906383 9.198363 12.194101 30 6 0 1.248218 8.654727 10.964883 31 6 0 -0.097653 8.960136 14.422279 32 1 0 4.195742 5.665606 0.400346 33 1 0 6.012123 8.815885 2.438661 34 1 0 0.832055 6.462243 4.716946 35 1 0 -0.482187 10.433483 4.558934 36 1 0 3.700076 8.372127 6.689689 37 1 0 0.433021 4.739047 9.343513 38 1 0 0.080999 5.490713 11.427800 39 1 0 -0.535536 6.451430 13.606545 40 1 0 1.135451 10.233721 12.420180 41 1 0 1.748243 9.261603 10.219623 42 1 0 5.324512 8.147994 4.821121 43 1 0 5.582402 6.391068 4.947653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134913 0.000000 3 F 5.944831 5.280306 0.000000 4 O 2.826524 4.927550 4.195798 0.000000 5 H 3.701280 5.055238 4.279786 0.977938 0.000000 6 N 7.612598 7.013895 3.892637 4.854504 4.166812 7 N 5.593438 5.942247 3.870244 2.772732 1.976623 8 N 5.646328 6.169964 2.860618 2.971603 2.557204 9 N 2.567060 5.629382 5.370514 4.193795 5.144618 10 N 9.353070 11.726918 12.337041 11.738514 12.701724 11 C 6.848464 6.469879 4.318188 4.051461 3.210104 12 C 6.916418 6.805963 2.895579 4.280482 3.815603 13 C 4.689022 6.137263 2.741579 2.421638 2.518337 14 C 3.349416 4.911025 2.961331 1.379284 1.911733 15 C 3.676311 3.695361 2.420391 2.480402 2.912625 16 C 3.535470 2.338431 3.597198 2.803578 3.117874 17 C 4.640608 1.341721 3.985139 4.127924 4.330751 18 C 5.572506 2.407078 3.566863 5.045601 5.289908 19 C 5.773593 3.572265 2.345817 4.840815 5.066468 20 C 5.094740 4.064136 1.349370 3.786445 4.022633 21 C 2.868099 4.864869 3.266491 2.399523 3.204055 22 C 1.743763 5.002235 4.688289 2.898309 3.849886 23 C 1.714104 5.961049 7.070987 4.494005 5.399123 24 C 2.543286 6.134706 6.683579 4.928245 5.885723 25 C 3.989032 7.159477 7.746130 6.384391 7.345326 26 C 4.700831 8.043608 9.080952 7.345631 8.292863 27 C 6.077088 9.128285 10.132445 8.680911 9.635001 28 C 6.764066 9.418984 10.026203 9.153879 10.116785 29 C 6.302151 8.688139 8.843719 8.413780 9.367745 30 C 4.985764 7.541101 7.623116 7.028336 7.981133 31 C 8.197636 10.681085 11.290951 10.584893 11.548042 32 H 7.360806 6.717685 5.275507 4.631332 3.697184 33 H 7.418288 7.314812 2.687990 4.966176 4.656113 34 H 2.936169 2.588815 4.474378 2.435608 2.755820 35 H 6.185901 2.680741 4.498896 6.012691 6.307539 36 H 3.745442 5.610550 3.080405 3.329109 4.065248 37 H 2.444493 6.546569 8.100863 5.261275 6.108598 38 H 4.422093 8.059187 9.409102 7.195745 8.110484 39 H 6.774911 9.894917 11.146140 9.473089 10.414442 40 H 7.129971 9.164604 8.994865 9.036156 9.973225 41 H 4.922927 7.117791 6.701638 6.583980 7.509772 42 H 5.271663 6.514898 2.260456 3.356464 3.553952 43 H 4.716585 6.957905 3.798368 2.586867 2.717416 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183123 6.614691 6.142386 0.000000 10 N 15.681889 14.229954 13.668353 7.617313 0.000000 11 C 1.355205 1.320862 2.088322 7.812659 15.414450 12 C 1.322135 2.198686 1.341038 7.191108 14.596230 13 C 3.609407 2.432118 1.454894 4.900128 12.347599 14 C 4.488325 2.865568 2.438043 3.775605 11.377534 15 C 4.917390 3.695329 3.265281 3.602127 10.981523 16 C 5.557679 4.185523 4.194384 4.011358 11.117152 17 C 6.127764 5.116488 5.115273 4.810159 11.356290 18 C 6.369766 5.772513 5.471336 5.080357 11.223505 19 C 5.583430 5.244817 4.673868 5.042135 11.453318 20 C 4.690096 4.166717 3.464505 4.533715 11.497233 21 C 5.776267 4.323716 3.754441 2.409988 9.955424 22 C 7.085755 5.389726 5.042056 1.300425 8.874962 23 C 9.194686 7.251690 7.177710 2.308151 7.766213 24 C 9.302232 7.562094 7.249999 1.377837 6.863453 25 C 10.629279 8.974493 8.577374 2.459847 5.388395 26 C 11.808558 10.035723 9.744013 3.742481 4.831462 27 C 13.042872 11.337603 10.979400 4.880765 3.508989 28 C 13.214236 11.682653 11.180526 5.072732 2.596002 29 C 12.182242 10.795985 10.189967 4.225611 3.509293 30 C 10.854272 9.421520 8.848619 2.839441 4.832773 31 C 14.575637 13.091314 12.553198 6.477210 1.158007 32 H 2.151684 2.100877 3.128955 8.566364 16.170896 33 H 2.152953 3.226296 2.128883 7.333718 14.511393 34 H 5.897088 4.202761 4.476217 4.100137 11.196738 35 H 7.409130 6.856487 6.551609 5.490607 10.939568 36 H 6.017329 4.869777 4.028288 2.569644 9.721787 37 H 10.054453 8.029106 8.069651 3.351577 7.731157 38 H 11.850236 9.949130 9.792910 4.098156 5.634819 39 H 13.955192 12.178175 11.884988 5.846531 3.488499 40 H 12.501513 11.272659 10.566521 4.859387 3.489091 41 H 10.075279 8.793167 8.119396 2.464901 5.650916 42 H 3.931895 3.305288 2.070070 4.944823 12.131428 43 H 4.146458 2.795836 2.086341 5.124145 12.451033 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481602 2.537218 0.000000 14 C 4.059179 3.622726 1.516470 0.000000 15 C 4.633005 4.123489 2.682264 1.560290 0.000000 16 C 5.030230 5.058329 3.891180 2.586490 1.481838 17 C 5.725686 5.740998 4.981288 3.820167 2.454483 18 C 6.271948 5.857520 5.295036 4.365227 2.817958 19 C 5.713446 4.910319 4.480473 3.866196 2.422310 20 C 4.787934 3.853611 3.152910 2.665626 1.472106 21 C 5.473350 4.790338 2.596711 1.470019 1.577049 22 C 6.611666 6.176027 3.880866 2.616201 2.672101 23 C 8.507392 8.406300 6.081953 4.784121 4.869916 24 C 8.798354 8.378465 6.035650 4.829424 4.724500 25 C 10.197687 9.648490 7.314652 6.184707 5.966095 26 C 11.283469 10.872615 8.496787 7.330624 7.183744 27 C 12.575690 12.064520 9.701479 8.582102 8.362397 28 C 12.883274 12.165451 9.875703 8.846321 8.508254 29 C 11.955102 11.094551 8.888519 7.933269 7.519086 30 C 10.589750 9.789844 7.559315 6.562023 6.185605 31 C 14.282492 13.504340 11.238050 10.244429 9.870488 32 H 1.080343 3.137247 4.463872 4.874700 5.396115 33 H 3.152567 1.080367 2.872636 4.071185 4.444143 34 H 5.140134 5.498980 4.171108 2.766755 2.224460 35 H 7.335221 6.905294 6.325663 5.357354 3.799878 36 H 5.941485 4.880479 2.758632 2.181825 2.210454 37 H 9.280185 9.329317 7.023669 5.723079 5.842989 38 H 11.212116 10.988938 8.597609 7.384277 7.353568 39 H 13.429295 13.006027 10.618728 9.477072 9.300846 40 H 12.384518 11.373840 9.273155 8.416261 7.922918 41 H 9.912795 8.976208 6.844209 5.936607 5.481725 42 H 4.144966 2.665425 1.087058 2.177443 2.910830 43 H 3.901386 3.166768 1.093344 2.117368 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453307 0.000000 19 C 2.757727 2.368354 1.345726 0.000000 20 C 2.442589 2.734025 2.358884 1.332418 0.000000 21 C 2.635823 3.734197 4.061892 3.636012 2.650329 22 C 3.089259 4.138355 4.658932 4.589412 3.875577 23 C 4.716471 5.575411 6.319409 6.622361 6.135466 24 C 4.823240 5.569141 6.005614 6.185506 5.771766 25 C 6.079799 6.650977 6.899446 7.103538 6.838602 26 C 7.148203 7.703339 8.065784 8.383520 8.141325 27 C 8.356176 8.808238 9.037621 9.355367 9.204802 28 C 8.637555 8.994270 8.997937 9.221545 9.153045 29 C 7.788310 8.122568 7.979011 8.084365 8.025655 30 C 6.477084 6.911233 6.863551 6.943055 6.785702 31 C 10.003781 10.288740 10.209157 10.437002 10.436850 32 H 5.549811 6.165065 6.837426 6.435422 5.622481 33 H 5.552844 6.155724 6.029603 4.912486 3.901353 34 H 1.082984 2.110059 3.400790 3.840446 3.432864 35 H 3.303888 2.190824 1.088550 2.162304 3.331274 36 H 3.477959 4.390076 4.380154 3.704240 2.727358 37 H 5.537938 6.339880 7.173473 7.582883 7.140255 38 H 7.195980 7.822400 8.368446 8.753594 8.450842 39 H 9.216493 9.667491 9.969030 10.346968 10.199051 40 H 8.287887 8.536590 8.212532 8.232501 8.247282 41 H 5.932868 6.345676 6.148057 6.087644 5.926976 42 H 4.315279 5.254622 5.273159 4.257598 2.956529 43 H 4.670776 5.865174 6.283223 5.523018 4.196421 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889512 2.424044 0.000000 24 C 3.613729 2.216874 1.368184 0.000000 25 C 4.865756 3.587731 2.539715 1.475187 0.000000 26 C 6.100104 4.722877 3.020635 2.507192 1.401371 27 C 7.285088 5.974879 4.404444 3.778439 2.422091 28 C 7.450762 6.306177 5.207396 4.267470 2.792394 29 C 6.488853 5.518176 4.955089 3.765077 2.422231 30 C 5.127003 4.131857 3.774123 2.485894 1.400732 31 C 8.831655 7.726853 6.621213 5.705452 4.230389 32 H 6.299053 7.326564 9.052298 9.464430 10.893417 33 H 5.004868 6.456670 8.791258 8.601202 9.775402 34 H 2.959518 3.056510 4.259566 4.668615 6.013116 35 H 4.878517 5.282667 6.697702 6.297023 7.005633 36 H 1.085497 2.132422 4.487378 3.914007 4.948112 37 H 4.931589 3.482929 1.080121 2.212836 2.945379 38 H 6.296639 4.842502 2.719391 2.734967 2.162684 39 H 8.230245 6.869650 5.065765 4.654197 3.406303 40 H 6.950451 6.155843 5.898593 4.635089 3.406621 41 H 4.470106 3.733654 4.042126 2.677030 2.147234 42 H 2.751392 4.143562 6.477280 6.201090 7.347419 43 H 3.086804 4.116133 6.092337 6.138934 7.417122 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790503 2.428050 1.399005 0.000000 30 C 2.415988 2.790835 2.407757 1.386857 0.000000 31 C 3.721645 2.455560 1.437995 2.455527 3.722664 32 H 11.916717 13.236436 13.617330 12.743348 11.368032 33 H 11.057321 12.179732 12.161568 11.017417 9.768173 34 H 6.935315 8.214602 8.668390 7.962395 6.634522 35 H 8.117030 8.972719 8.855181 7.858080 6.869822 36 H 6.270222 7.334697 7.315620 6.227836 4.936471 37 H 2.909400 4.244434 5.282963 5.313702 4.315777 38 H 1.084509 2.132991 3.385669 3.874938 3.404067 39 H 2.148969 1.084066 2.156797 3.408778 3.874878 40 H 3.874708 3.408943 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147392 1.083391 42 H 8.611514 9.726686 9.747644 8.659329 7.390450 43 H 8.515217 9.731377 9.979250 9.069569 7.753473 31 32 33 34 35 31 C 0.000000 32 H 15.030028 0.000000 33 H 13.452035 4.168720 0.000000 34 H 10.064656 5.530104 6.128892 0.000000 35 H 9.980190 7.868260 7.020558 4.186041 0.000000 36 H 8.634897 6.864894 4.859395 3.970506 5.126463 37 H 6.625184 9.746631 9.768519 4.953156 7.493757 38 H 4.586471 11.771424 11.271185 6.822281 8.481124 39 H 2.674092 14.050132 13.159944 8.994187 9.885285 40 H 2.674128 13.217771 11.199237 8.582302 8.028440 41 H 4.600057 10.739630 8.883845 6.241416 6.196090 42 H 11.056296 5.194191 2.568073 4.799456 6.245794 43 H 11.341590 4.809066 3.515599 4.756478 7.298729 36 37 38 39 40 36 H 0.000000 37 H 5.560189 0.000000 38 H 6.621930 2.243473 0.000000 39 H 8.335010 4.695083 2.459680 0.000000 40 H 6.548386 6.336460 4.959113 4.301788 0.000000 41 H 4.130527 4.790709 4.296394 4.958221 2.482535 42 H 2.486076 7.483290 8.843289 10.695895 8.924360 43 H 3.240746 6.969138 8.548004 10.602322 9.506841 41 42 43 41 H 0.000000 42 H 6.570666 0.000000 43 H 7.122810 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276234 0.0637682 0.0618813 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2470318183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000007 0.000004 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3315 326. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 731 586. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000001 0.000000111 -0.000001113 2 9 0.000000356 0.000001544 -0.000000096 3 9 0.000000487 0.000001289 0.000001066 4 8 0.000000018 0.000000914 -0.000000258 5 1 0.000000222 0.000001174 -0.000001034 6 7 0.000000512 0.000002803 0.000000126 7 7 0.000000498 0.000001578 -0.000000855 8 7 -0.000000366 0.000002158 -0.000000395 9 7 0.000000458 -0.000000747 -0.000000459 10 7 -0.000000200 -0.000004245 0.000000464 11 6 -0.000000371 0.000002518 0.000000121 12 6 0.000000492 0.000001683 0.000000160 13 6 -0.000000196 0.000000721 0.000000093 14 6 -0.000000207 0.000000767 -0.000001261 15 6 0.000001184 0.000000803 0.000000831 16 6 -0.000000241 0.000001531 0.000000178 17 6 -0.000000604 0.000001345 0.000000841 18 6 0.000000159 0.000001086 0.000000552 19 6 0.000000228 0.000001144 0.000001336 20 6 0.000000036 0.000001339 0.000000816 21 6 -0.000001043 0.000000062 -0.000000699 22 6 0.000000268 0.000000590 0.000000323 23 6 -0.000000503 -0.000002059 -0.000001400 24 6 0.000000029 -0.000000779 -0.000000468 25 6 -0.000000307 -0.000001432 -0.000000219 26 6 -0.000000383 -0.000002661 -0.000000315 27 6 -0.000000614 -0.000002261 -0.000000304 28 6 -0.000000146 -0.000003401 0.000000205 29 6 0.000000053 -0.000002245 0.000000774 30 6 -0.000000033 -0.000002264 0.000000411 31 6 0.000000075 -0.000002655 0.000000969 32 1 0.000000025 0.000003064 -0.000000928 33 1 -0.000000008 0.000002109 0.000000677 34 1 0.000000016 0.000000866 -0.000000302 35 1 0.000000204 0.000001223 0.000001174 36 1 0.000000197 -0.000000108 0.000000469 37 1 -0.000000348 -0.000001211 -0.000001841 38 1 -0.000000114 -0.000001647 -0.000000544 39 1 -0.000000185 -0.000003023 -0.000000527 40 1 -0.000000085 -0.000002491 0.000001164 41 1 0.000000173 -0.000001179 0.000000434 42 1 0.000000134 0.000001143 0.000000250 43 1 0.000000133 0.000000842 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002136 RMS 0.000000370 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 66 DE= 1.14D-10 DEPred=-4.60D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00053 0.00108 0.00197 0.00452 0.00654 Eigenvalues --- 0.00936 0.01324 0.01518 0.01589 0.01795 Eigenvalues --- 0.01810 0.01887 0.01901 0.01948 0.02058 Eigenvalues --- 0.02088 0.02101 0.02146 0.02168 0.02183 Eigenvalues --- 0.02192 0.02205 0.02227 0.02236 0.02343 Eigenvalues --- 0.02447 0.02495 0.02513 0.02591 0.02625 Eigenvalues --- 0.02958 0.03247 0.04342 0.05162 0.05499 Eigenvalues --- 0.05741 0.05942 0.06528 0.06720 0.07434 Eigenvalues --- 0.07882 0.08121 0.09069 0.09913 0.11299 Eigenvalues --- 0.12911 0.13107 0.14419 0.15289 0.15716 Eigenvalues --- 0.15976 0.16004 0.16012 0.16038 0.16060 Eigenvalues --- 0.16214 0.17089 0.18291 0.18759 0.20581 Eigenvalues --- 0.21362 0.21988 0.22522 0.23058 0.23519 Eigenvalues --- 0.23916 0.24429 0.24456 0.24782 0.25135 Eigenvalues --- 0.25887 0.26219 0.27426 0.27875 0.28207 Eigenvalues --- 0.28777 0.29634 0.30295 0.31909 0.32161 Eigenvalues --- 0.32882 0.33348 0.34296 0.34446 0.34957 Eigenvalues --- 0.35037 0.35269 0.35296 0.35348 0.35432 Eigenvalues --- 0.35453 0.35473 0.35595 0.35807 0.35933 Eigenvalues --- 0.35982 0.36137 0.38238 0.40145 0.42240 Eigenvalues --- 0.42595 0.42647 0.45395 0.45878 0.45938 Eigenvalues --- 0.46837 0.47165 0.47885 0.49350 0.49709 Eigenvalues --- 0.51011 0.51327 0.51562 0.52286 0.53481 Eigenvalues --- 0.54911 0.55153 0.56606 0.58980 0.60890 Eigenvalues --- 0.64074 0.68816 1.29532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.18853149D-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: 0.69617 0.30383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45745 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 -0.00000 0.00000 0.00000 0.00000 2.94852 R22 2.77793 -0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 -0.00000 -0.00001 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54305 R30 2.05706 -0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 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D55 -2.48075 -0.00000 -0.00001 -0.00001 -0.00002 -2.48077 D56 0.52195 -0.00000 -0.00000 -0.00001 -0.00001 0.52194 D57 1.23359 0.00000 -0.00001 -0.00002 -0.00002 1.23357 D58 -2.04689 -0.00000 -0.00001 -0.00001 -0.00002 -2.04691 D59 -0.20535 0.00000 -0.00000 -0.00000 -0.00001 -0.20536 D60 -2.55784 0.00000 -0.00000 -0.00000 -0.00001 -2.55785 D61 2.32220 0.00000 0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 0.00000 0.00000 0.00000 -0.03029 D63 3.13425 -0.00000 -0.00000 -0.00000 -0.00001 3.13425 D64 -0.20960 0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 0.00000 0.00000 -0.00000 0.00000 2.91692 D67 -2.83271 -0.00000 -0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 0.00000 -0.00000 -0.00000 -0.00000 0.51038 D69 0.50700 -0.00000 -0.00000 -0.00000 -0.00001 0.50699 D70 -2.43309 -0.00000 -0.00000 -0.00000 -0.00001 -2.43310 D71 -0.27126 0.00000 0.00000 0.00000 0.00000 -0.27126 D72 2.65368 0.00000 0.00000 0.00000 0.00000 2.65368 D73 2.74441 -0.00000 0.00000 0.00001 0.00001 2.74442 D74 -0.25262 0.00000 0.00000 0.00000 0.00001 -0.25261 D75 -0.11637 -0.00000 -0.00001 -0.00002 -0.00003 -0.11640 D76 3.01203 -0.00000 -0.00001 -0.00001 -0.00002 3.01202 D77 1.20294 -0.00000 -0.00001 -0.00002 -0.00003 1.20291 D78 -1.95184 0.00000 -0.00001 -0.00001 -0.00002 -1.95186 D79 -2.73319 -0.00000 -0.00001 -0.00002 -0.00003 -2.73321 D80 0.39522 -0.00000 -0.00001 -0.00001 -0.00001 0.39520 D81 0.00873 0.00000 0.00000 0.00000 0.00000 0.00874 D82 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13950 D83 -3.13052 0.00000 0.00000 0.00000 0.00001 -3.13051 D84 0.00443 0.00000 0.00000 0.00000 0.00000 0.00443 D85 -3.04501 -0.00000 -0.00001 0.00000 -0.00001 -3.04501 D86 0.09781 -0.00000 -0.00001 -0.00000 -0.00001 0.09780 D87 0.10351 0.00000 -0.00001 0.00000 -0.00000 0.10351 D88 -3.03685 -0.00000 -0.00001 0.00000 -0.00001 -3.03686 D89 -3.13468 -0.00000 -0.00000 -0.00000 -0.00000 -3.13468 D90 0.01366 -0.00000 -0.00000 0.00000 -0.00000 0.01366 D91 0.00570 0.00000 -0.00000 0.00000 0.00000 0.00570 D92 -3.12915 0.00000 0.00000 0.00000 0.00000 -3.12915 D93 3.13594 0.00000 0.00000 0.00000 0.00001 3.13594 D94 -0.00443 0.00000 0.00000 0.00000 0.00001 -0.00443 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13204 -0.00000 -0.00000 -0.00001 -0.00001 3.13203 D100 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00001 -3.14092 D103 3.13719 -0.00000 -0.00000 -0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.175986D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636779 5.304924 7.292588 2 9 0 -1.112303 7.929060 3.839574 3 9 0 3.889966 9.619448 3.879541 4 8 0 3.111847 5.625449 4.902884 5 1 0 3.255918 5.387753 3.965277 6 7 0 5.261709 7.451473 0.951939 7 7 0 4.353199 6.048870 2.459972 8 7 0 4.952820 7.085633 3.083786 9 7 0 2.052632 7.543058 8.479017 10 7 0 -0.385686 9.409272 15.450038 11 6 0 4.561677 6.314299 1.182960 12 6 0 5.485965 7.911036 2.171181 13 6 0 4.938224 7.172729 4.535997 14 6 0 3.537388 6.927691 5.062586 15 6 0 2.418972 8.007007 4.925726 16 6 0 1.062357 7.513027 4.591925 17 6 0 0.117084 8.365656 4.152950 18 6 0 0.347583 9.796778 4.257167 19 6 0 1.635768 10.182300 4.203029 20 6 0 2.660548 9.346066 4.363890 21 6 0 3.072405 7.578953 6.295714 22 6 0 2.291714 6.919479 7.363181 23 6 0 1.000666 5.525896 8.868876 24 6 0 1.320319 6.766170 9.349993 25 6 0 0.952466 7.318225 10.667603 26 6 0 0.309189 6.531059 11.632179 27 6 0 -0.038323 7.064038 12.863110 28 6 0 0.260183 8.402480 13.146031 29 6 0 0.906439 9.198350 12.194108 30 6 0 1.248253 8.654707 10.964887 31 6 0 -0.097598 8.960147 14.422288 32 1 0 4.195767 5.665622 0.400356 33 1 0 6.012113 8.815915 2.438679 34 1 0 0.832058 6.462227 4.716966 35 1 0 -0.482216 10.433451 4.558867 36 1 0 3.700064 8.372128 6.689698 37 1 0 0.432952 4.739055 9.343474 38 1 0 0.080929 5.490730 11.427796 39 1 0 -0.535574 6.451462 13.606543 40 1 0 1.135543 10.233699 12.420191 41 1 0 1.748298 9.261570 10.219629 42 1 0 5.324500 8.148015 4.821135 43 1 0 5.582408 6.391093 4.947668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134865 0.000000 3 F 5.944817 5.280313 0.000000 4 O 2.826526 4.927544 4.195798 0.000000 5 H 3.701279 5.055235 4.279791 0.977938 0.000000 6 N 7.612596 7.013882 3.892640 4.854507 4.166815 7 N 5.593439 5.942232 3.870243 2.772734 1.976624 8 N 5.646332 6.169951 2.860612 2.971605 2.557206 9 N 2.567059 5.629409 5.370509 4.193792 5.144617 10 N 9.353076 11.726972 12.337008 11.738506 12.701718 11 C 6.848461 6.469861 4.318189 4.051463 3.210106 12 C 6.916420 6.805953 2.895579 4.280484 3.815606 13 C 4.689032 6.137256 2.741571 2.421638 2.518336 14 C 3.349417 4.911021 2.961328 1.379283 1.911733 15 C 3.676290 3.695362 2.420391 2.480406 2.912634 16 C 3.535429 2.338431 3.597203 2.803579 3.117883 17 C 4.640568 1.341720 3.985145 4.127922 4.330752 18 C 5.572482 2.407077 3.566865 5.045601 5.289907 19 C 5.773575 3.572266 2.345817 4.840816 5.066468 20 C 5.094723 4.064138 1.349371 3.786446 4.022637 21 C 2.868098 4.864872 3.266483 2.399523 3.204056 22 C 1.743763 5.002239 4.688282 2.898309 3.849886 23 C 1.714104 5.961017 7.070975 4.494006 5.399123 24 C 2.543285 6.134711 6.683571 4.928244 5.885723 25 C 3.989034 7.159496 7.746117 6.384388 7.345325 26 C 4.700846 8.043615 9.080942 7.345641 8.292874 27 C 6.077102 9.128303 10.132428 8.680917 9.635009 28 C 6.764072 9.419023 10.026175 9.153872 10.116781 29 C 6.302148 8.688191 8.843686 8.413762 9.367730 30 C 4.985757 7.541146 7.623090 7.028319 7.981118 31 C 8.197642 10.681133 11.290919 10.584885 11.548036 32 H 7.360801 6.717662 5.275508 4.631334 3.697187 33 H 7.418291 7.314802 2.687984 4.966178 4.656116 34 H 2.936112 2.588814 4.474385 2.435611 2.755835 35 H 6.185884 2.680740 4.498896 6.012697 6.307541 36 H 3.745445 5.610560 3.080398 3.329106 4.065247 37 H 2.444492 6.546515 8.100848 5.261275 6.108596 38 H 4.422119 8.059179 9.409103 7.195769 8.110508 39 H 6.774931 9.894928 11.146125 9.473102 10.414456 40 H 7.129963 9.164670 8.994824 9.036130 9.973202 41 H 4.922911 7.117846 6.701607 6.583952 7.509747 42 H 5.271672 6.514893 2.260442 3.356464 3.553952 43 H 4.716609 6.957899 3.798359 2.586868 2.717413 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183121 6.614688 6.142381 0.000000 10 N 15.681866 14.229938 13.668326 7.617302 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414434 12 C 1.322134 2.198687 1.341038 7.191105 14.596200 13 C 3.609407 2.432117 1.454894 4.900121 12.347567 14 C 4.488324 2.865566 2.438041 3.775603 11.377518 15 C 4.917393 3.695331 3.265281 3.602129 10.981512 16 C 5.557683 4.185524 4.194384 4.011363 11.117158 17 C 6.127754 5.116477 5.115263 4.810184 11.356325 18 C 6.369742 5.772493 5.471320 5.080400 11.223556 19 C 5.583408 5.244799 4.673852 5.042167 11.453343 20 C 4.690089 4.166710 3.464497 4.533726 11.497226 21 C 5.776265 4.323714 3.754438 2.409987 9.955406 22 C 7.085754 5.389725 5.042054 1.300424 8.874953 23 C 9.194685 7.251691 7.177714 2.308152 7.766226 24 C 9.302231 7.562093 7.249998 1.377838 6.863454 25 C 10.629274 8.974489 8.577367 2.459843 5.388396 26 C 11.808563 10.035731 9.744018 3.742482 4.831460 27 C 13.042870 11.337606 10.979397 4.880761 3.508986 28 C 13.214218 11.682641 11.180506 5.072721 2.596002 29 C 12.182214 10.795961 10.189934 4.225595 3.509295 30 C 10.854249 9.421499 8.848591 2.839425 4.832774 31 C 14.575615 13.091299 12.553173 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170886 33 H 2.152953 3.226296 2.128883 7.333712 14.511353 34 H 5.897104 4.202774 4.476225 4.100125 11.196733 35 H 7.409102 6.856467 6.551593 5.490666 10.939647 36 H 6.017327 4.869773 4.028284 2.569640 9.721758 37 H 10.054450 8.029106 8.069655 3.351579 7.731185 38 H 11.850256 9.949154 9.792933 4.098165 5.634814 39 H 13.955196 12.178186 11.884993 5.846530 3.488493 40 H 12.501473 11.272624 10.566475 4.859368 3.489096 41 H 10.075246 8.793135 8.119355 2.464880 5.650918 42 H 3.931894 3.305287 2.070069 4.944814 12.131388 43 H 4.146457 2.795836 2.086342 5.124136 12.450997 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622727 1.516470 0.000000 15 C 4.633006 4.123491 2.682264 1.560292 0.000000 16 C 5.030232 5.058332 3.891179 2.586488 1.481838 17 C 5.725672 5.740991 4.981284 3.820165 2.454485 18 C 6.271922 5.857502 5.295032 4.365228 2.817961 19 C 5.713423 4.910302 4.480468 3.866197 2.422313 20 C 4.787925 3.853605 3.152907 2.665627 1.472106 21 C 5.473348 4.790337 2.596709 1.470019 1.577046 22 C 6.611664 6.176026 3.880865 2.616201 2.672096 23 C 8.507390 8.406303 6.081962 4.784123 4.869901 24 C 8.798353 8.378465 6.035650 4.829424 4.724495 25 C 10.197683 9.648484 7.314645 6.184703 5.966089 26 C 11.283476 10.872619 8.496794 7.330630 7.183740 27 C 12.575691 12.064515 9.701476 8.582102 8.362390 28 C 12.883261 12.165429 9.875679 8.846308 8.508242 29 C 11.955078 11.094517 8.888481 7.933246 7.519071 30 C 10.589730 9.789817 7.559283 6.562002 6.185593 31 C 14.282477 13.504312 11.238020 10.244413 9.870475 32 H 1.080344 3.137247 4.463871 4.874698 5.396116 33 H 3.152567 1.080367 2.872637 4.071185 4.444142 34 H 5.140149 5.498993 4.171110 2.766752 2.224460 35 H 7.335191 6.905274 6.325662 5.357360 3.799883 36 H 5.941481 4.880476 2.758627 2.181824 2.210454 37 H 9.280180 9.329319 7.023680 5.723080 5.842969 38 H 11.212137 10.988959 8.597635 7.384298 7.353571 39 H 13.429303 13.006029 10.618732 9.477078 9.300841 40 H 12.384485 11.373793 9.273102 8.416228 7.922901 41 H 9.912764 8.976170 6.844162 5.936575 5.481710 42 H 4.144964 2.665425 1.087058 2.177443 2.910827 43 H 3.901386 3.166766 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734202 4.061906 3.636024 2.650332 22 C 3.089252 4.138361 4.658951 4.589426 3.875578 23 C 4.716441 5.575385 6.319400 6.622355 6.135455 24 C 4.823230 5.569146 6.005637 6.185523 5.771767 25 C 6.079794 6.650991 6.899479 7.103559 6.838602 26 C 7.148196 7.703345 8.065805 8.383534 8.141325 27 C 8.356171 8.808249 9.037647 9.355381 9.204797 28 C 8.637554 8.994295 8.997978 9.221566 9.153038 29 C 7.788313 8.122604 7.979065 8.084394 8.025648 30 C 6.477085 6.911265 6.863603 6.943085 6.785699 31 C 10.003783 10.288771 10.209203 10.437024 10.436841 32 H 5.549812 6.165047 6.837395 6.435395 5.622471 33 H 5.552844 6.155715 6.029585 4.912467 3.901345 34 H 1.082984 2.110058 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390088 4.380178 3.704262 2.727367 37 H 5.537896 6.339838 7.173449 7.582866 7.140237 38 H 7.195972 7.822396 8.368457 8.753605 8.450847 39 H 9.216487 9.667498 9.969049 10.346978 10.199047 40 H 8.287893 8.536634 8.212597 8.232534 8.247273 41 H 5.932872 6.345717 6.148122 6.087683 5.926974 42 H 4.315276 5.254619 5.273156 4.257594 2.956525 43 H 4.670776 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100107 4.722883 3.020652 2.507197 1.401372 27 C 7.285085 5.974880 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207409 4.267471 2.792395 29 C 6.488830 5.518161 4.955095 3.765075 2.422231 30 C 5.126983 4.131841 3.774125 2.485890 1.400732 31 C 8.831637 7.726844 6.621226 5.705454 4.230389 32 H 6.299050 7.326562 9.052295 9.464429 10.893414 33 H 5.004865 6.456668 8.791261 8.601200 9.775393 34 H 2.959507 3.056490 4.259520 4.668589 6.013096 35 H 4.878538 5.282695 6.697703 6.297061 7.005684 36 H 1.085497 2.132420 4.487383 3.914008 4.948105 37 H 4.931590 3.482931 1.080121 2.212839 2.945392 38 H 6.296655 4.842519 2.719416 2.734977 2.162685 39 H 8.230247 6.869655 5.065786 4.654202 3.406304 40 H 6.950420 6.155822 5.898596 4.635086 3.406621 41 H 4.470075 3.733629 4.042122 2.677024 2.147235 42 H 2.751389 4.143559 6.477288 6.201089 7.347409 43 H 3.086803 4.116134 6.092356 6.138937 7.417116 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236440 13.617322 12.743330 11.368016 33 H 11.057322 12.179722 12.161539 11.017376 9.768140 34 H 6.935295 8.214585 8.668378 7.962384 6.634509 35 H 8.117065 8.972762 8.855247 7.858165 6.869902 36 H 6.270223 7.334689 7.315596 6.227802 4.936443 37 H 2.909428 4.244465 5.282989 5.313720 4.315788 38 H 1.084509 2.132990 3.385669 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611516 9.726677 9.747613 8.659284 7.390413 43 H 8.515229 9.731377 9.979225 9.069525 7.753436 31 32 33 34 35 31 C 0.000000 32 H 15.030018 0.000000 33 H 13.451998 4.168720 0.000000 34 H 10.064648 5.530121 6.128899 0.000000 35 H 9.980262 7.868223 7.020537 4.186041 0.000000 36 H 8.634868 6.864891 4.859391 3.970498 5.126496 37 H 6.625213 9.746623 9.768522 4.953098 7.493741 38 H 4.586470 11.771445 11.271203 6.822261 8.481144 39 H 2.674091 14.050143 13.159940 8.994171 9.885319 40 H 2.674128 13.217744 11.199180 8.582295 8.028541 41 H 4.600057 10.739603 8.883801 6.241404 6.196187 42 H 11.056257 5.194190 2.568073 4.799454 6.245795 43 H 11.341557 4.809067 3.515599 4.756480 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621946 2.243509 0.000000 39 H 8.335006 4.695118 2.459679 0.000000 40 H 6.548341 6.336477 4.959114 4.301788 0.000000 41 H 4.130486 4.790713 4.296396 4.958222 2.482534 42 H 2.486070 7.483301 8.843312 10.695894 8.924298 43 H 3.240739 6.969163 8.548040 10.602333 9.506779 41 42 43 41 H 0.000000 42 H 6.570614 0.000000 43 H 7.122754 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276223 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478703575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000002 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2235 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2485 1724. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000120 -0.000000178 -0.000001079 2 9 -0.000000073 0.000001463 0.000000012 3 9 0.000000048 0.000001294 0.000001056 4 8 -0.000000044 0.000000871 -0.000000966 5 1 -0.000000001 0.000001338 -0.000000826 6 7 0.000000189 0.000002693 -0.000000246 7 7 0.000000122 0.000001981 -0.000000596 8 7 0.000000137 0.000001568 -0.000000313 9 7 -0.000000108 -0.000000662 0.000000009 10 7 -0.000000185 -0.000003810 0.000000798 11 6 0.000000147 0.000002576 -0.000000368 12 6 0.000000026 0.000001998 0.000000400 13 6 -0.000000080 0.000001014 -0.000000072 14 6 0.000000161 0.000000821 -0.000000338 15 6 0.000000058 0.000000916 0.000000157 16 6 -0.000000033 0.000001166 -0.000000055 17 6 0.000000367 0.000001400 0.000000404 18 6 0.000000095 0.000001300 0.000000897 19 6 0.000000214 0.000001339 0.000001196 20 6 0.000000265 0.000001117 0.000000855 21 6 -0.000000016 0.000000207 0.000000054 22 6 -0.000000051 -0.000000249 -0.000000323 23 6 -0.000000115 -0.000000846 -0.000001008 24 6 -0.000000068 -0.000001095 -0.000000406 25 6 -0.000000113 -0.000001593 -0.000000150 26 6 -0.000000166 -0.000002149 -0.000000608 27 6 -0.000000224 -0.000002625 -0.000000211 28 6 -0.000000106 -0.000002849 0.000000219 29 6 -0.000000100 -0.000002314 0.000000777 30 6 -0.000000085 -0.000001973 0.000000408 31 6 -0.000000172 -0.000003407 0.000000597 32 1 0.000000116 0.000002942 -0.000000825 33 1 0.000000192 0.000001900 0.000000683 34 1 0.000000028 0.000001076 -0.000000582 35 1 0.000000201 0.000001197 0.000001250 36 1 0.000000043 0.000000035 0.000000374 37 1 -0.000000157 -0.000001064 -0.000001398 38 1 -0.000000200 -0.000001980 -0.000001001 39 1 -0.000000226 -0.000002994 -0.000000612 40 1 -0.000000056 -0.000002526 0.000001176 41 1 -0.000000025 -0.000001500 0.000000761 42 1 0.000000088 0.000000831 0.000000355 43 1 0.000000025 0.000000770 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003810 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000038 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 23 24 25 26 27 28 29 30 43 44 46 66 67 DE= -7.73D-11 DEPred=-1.18D-10 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00012 0.00154 0.00291 0.00616 0.00755 Eigenvalues --- 0.00836 0.01314 0.01540 0.01608 0.01732 Eigenvalues --- 0.01807 0.01851 0.01892 0.01975 0.02050 Eigenvalues --- 0.02082 0.02097 0.02145 0.02165 0.02182 Eigenvalues --- 0.02193 0.02206 0.02225 0.02237 0.02366 Eigenvalues --- 0.02415 0.02492 0.02520 0.02600 0.02632 Eigenvalues --- 0.02871 0.03259 0.04548 0.05267 0.05580 Eigenvalues --- 0.05771 0.05932 0.06699 0.06718 0.07419 Eigenvalues --- 0.07748 0.08239 0.09056 0.09943 0.12287 Eigenvalues --- 0.12932 0.13096 0.14553 0.15596 0.15861 Eigenvalues --- 0.15970 0.16002 0.16012 0.16041 0.16054 Eigenvalues --- 0.16199 0.17127 0.18253 0.19299 0.20598 Eigenvalues --- 0.21841 0.21970 0.22696 0.22895 0.23685 Eigenvalues --- 0.23930 0.24375 0.24452 0.24747 0.25078 Eigenvalues --- 0.25595 0.25981 0.26683 0.27625 0.28684 Eigenvalues --- 0.29371 0.29763 0.30154 0.32175 0.32843 Eigenvalues --- 0.33131 0.33528 0.34207 0.34573 0.34960 Eigenvalues --- 0.35031 0.35250 0.35288 0.35353 0.35428 Eigenvalues --- 0.35440 0.35461 0.35584 0.35773 0.35947 Eigenvalues --- 0.36141 0.36256 0.38736 0.40197 0.42184 Eigenvalues --- 0.42580 0.44221 0.45457 0.45824 0.46144 Eigenvalues --- 0.46652 0.47323 0.47890 0.49261 0.49939 Eigenvalues --- 0.50769 0.51265 0.51618 0.52362 0.53994 Eigenvalues --- 0.54980 0.55141 0.56695 0.58813 0.60910 Eigenvalues --- 0.64082 0.69483 1.29737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.56563489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16989706D-04 Quartic linear search produced a step of -0.06754. Iteration 1 RMS(Cart)= 0.00005175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54305 0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 -0.00000 0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 -0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27366 -0.00000 -0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 0.00000 -0.00000 0.00000 0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A26 2.03241 0.00000 0.00000 0.00000 0.00000 2.03241 A27 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A28 1.94711 -0.00000 -0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A30 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A32 2.08532 0.00000 0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 -0.00000 -0.00000 0.00000 0.00000 2.10984 A35 2.07431 0.00000 -0.00000 0.00000 0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 -0.00000 2.08152 A37 2.01644 -0.00000 -0.00000 -0.00000 -0.00000 2.01644 A38 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 A39 2.18132 -0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A41 2.06099 -0.00000 0.00000 0.00000 0.00000 2.06099 A42 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08374 0.00000 -0.00000 -0.00000 -0.00000 2.08374 A44 2.18381 0.00000 -0.00000 0.00000 0.00000 2.18381 A45 2.03229 -0.00000 0.00000 -0.00000 -0.00000 2.03229 A46 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A47 1.93537 -0.00000 -0.00000 0.00000 0.00000 1.93537 A48 1.94913 0.00000 0.00000 -0.00000 -0.00000 1.94913 A49 1.99289 0.00000 0.00000 0.00000 0.00000 1.99289 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A52 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A53 2.10042 -0.00000 0.00000 0.00000 0.00000 2.10042 A54 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25062 A55 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07846 -0.00000 0.00000 -0.00000 0.00000 2.07846 A57 2.20814 0.00000 -0.00000 -0.00000 -0.00000 2.20814 A58 2.11653 0.00000 -0.00000 -0.00000 -0.00000 2.11652 A59 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10658 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-0.82924 D21 -2.98225 -0.00000 -0.00000 -0.00001 -0.00001 -2.98226 D22 1.22393 -0.00000 -0.00000 -0.00001 -0.00001 1.22392 D23 2.30431 -0.00000 -0.00000 -0.00001 -0.00001 2.30430 D24 0.15129 -0.00000 -0.00000 -0.00001 -0.00001 0.15128 D25 -1.92571 -0.00000 -0.00000 -0.00001 -0.00001 -1.92572 D26 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D27 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D28 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D29 -3.13768 -0.00000 -0.00000 0.00000 0.00000 -3.13768 D30 1.20672 -0.00000 -0.00000 -0.00000 -0.00000 1.20672 D31 -1.29408 -0.00000 0.00000 -0.00000 -0.00000 -1.29408 D32 -2.59806 -0.00000 -0.00000 -0.00000 -0.00000 -2.59807 D33 -2.96766 0.00000 -0.00000 -0.00000 -0.00000 -2.96766 D34 0.81473 -0.00000 0.00000 -0.00000 -0.00000 0.81473 D35 -0.48925 0.00000 0.00000 -0.00000 -0.00000 -0.48926 D36 -0.86528 -0.00000 -0.00000 -0.00000 -0.00000 -0.86528 D37 2.91711 -0.00000 0.00000 -0.00000 -0.00000 2.91711 D38 1.61313 -0.00000 -0.00000 -0.00000 -0.00000 1.61312 D39 -0.04033 -0.00000 0.00000 -0.00000 -0.00000 -0.04034 D40 -2.56039 -0.00000 -0.00000 -0.00000 -0.00000 -2.56039 D41 2.45140 -0.00000 -0.00000 0.00000 0.00000 2.45140 D42 -0.06865 -0.00000 -0.00000 0.00000 -0.00000 -0.06865 D43 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D44 2.66883 -0.00000 0.00000 -0.00000 -0.00000 2.66883 D45 -2.39645 0.00000 0.00000 0.00000 0.00000 -2.39644 D46 0.19831 -0.00000 0.00000 0.00000 0.00000 0.19831 D47 -2.87199 0.00000 -0.00000 -0.00000 -0.00000 -2.87199 D48 0.28457 -0.00000 -0.00000 -0.00000 -0.00000 0.28456 D49 -0.28301 0.00000 -0.00000 -0.00000 -0.00000 -0.28301 D50 2.87354 0.00000 -0.00000 -0.00000 -0.00000 2.87354 D51 2.29676 -0.00000 -0.00000 -0.00000 -0.00000 2.29676 D52 -0.82987 -0.00000 -0.00000 -0.00000 -0.00001 -0.82988 D53 0.06575 0.00000 0.00000 0.00000 0.00000 0.06576 D54 3.06846 0.00000 0.00000 0.00000 0.00000 3.06846 D55 -2.48077 -0.00000 0.00000 0.00000 0.00000 -2.48076 D56 0.52194 -0.00000 0.00000 0.00000 0.00000 0.52194 D57 1.23357 -0.00000 0.00000 0.00000 0.00000 1.23357 D58 -2.04691 -0.00000 0.00000 0.00000 0.00000 -2.04691 D59 -0.20536 0.00000 0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 0.00000 0.00000 -2.55785 D61 2.32220 0.00000 -0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02241 D66 2.91692 0.00000 -0.00000 0.00000 0.00000 2.91693 D67 -2.83271 -0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 0.00000 0.00000 0.00000 0.00000 0.51038 D69 0.50699 -0.00000 0.00000 -0.00000 0.00000 0.50699 D70 -2.43310 0.00000 0.00000 0.00000 0.00000 -2.43310 D71 -0.27126 0.00000 -0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 -0.00000 -0.00000 -0.00000 2.65368 D73 2.74442 0.00000 -0.00000 -0.00000 -0.00000 2.74442 D74 -0.25261 0.00000 -0.00000 0.00000 -0.00000 -0.25261 D75 -0.11640 -0.00000 0.00000 -0.00002 -0.00001 -0.11642 D76 3.01202 -0.00000 0.00000 -0.00002 -0.00002 3.01200 D77 1.20291 0.00000 0.00000 -0.00002 -0.00001 1.20289 D78 -1.95186 0.00000 0.00000 -0.00002 -0.00002 -1.95187 D79 -2.73321 0.00000 0.00000 -0.00001 -0.00001 -2.73323 D80 0.39520 0.00000 0.00000 -0.00001 -0.00001 0.39519 D81 0.00874 -0.00000 -0.00000 0.00000 0.00000 0.00874 D82 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D83 -3.13051 -0.00000 -0.00000 0.00001 0.00001 -3.13050 D84 0.00443 0.00000 -0.00000 0.00001 0.00001 0.00444 D85 -3.04501 0.00000 0.00000 0.00009 0.00009 -3.04492 D86 0.09780 0.00000 0.00000 0.00009 0.00009 0.09789 D87 0.10351 0.00000 0.00000 0.00009 0.00009 0.10360 D88 -3.03686 0.00000 0.00000 0.00009 0.00009 -3.03677 D89 -3.13468 -0.00000 0.00000 0.00000 0.00000 -3.13468 D90 0.01366 0.00000 0.00000 0.00001 0.00001 0.01367 D91 0.00570 0.00000 -0.00000 0.00001 0.00001 0.00570 D92 -3.12915 0.00000 -0.00000 0.00001 0.00001 -3.12914 D93 3.13594 0.00000 -0.00000 -0.00000 -0.00000 3.13594 D94 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13203 -0.00000 0.00000 -0.00001 -0.00001 3.13202 D100 -0.00631 -0.00000 0.00000 -0.00001 -0.00001 -0.00632 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13719 -0.00000 0.00000 -0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.663085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636727 5.304942 7.292569 2 9 0 -1.112298 7.929105 3.839545 3 9 0 3.889986 9.619443 3.879545 4 8 0 3.111825 5.625451 4.902881 5 1 0 3.255904 5.387751 3.965277 6 7 0 5.261728 7.451454 0.951950 7 7 0 4.353208 6.048853 2.459980 8 7 0 4.952826 7.085616 3.083796 9 7 0 2.052623 7.543059 8.479016 10 7 0 -0.385663 9.409255 15.450053 11 6 0 4.561695 6.314280 1.182969 12 6 0 5.485977 7.911018 2.171193 13 6 0 4.938218 7.172715 4.536007 14 6 0 3.537376 6.927689 5.062585 15 6 0 2.418971 8.007015 4.925720 16 6 0 1.062353 7.513049 4.591908 17 6 0 0.117091 8.365688 4.152932 18 6 0 0.347602 9.796808 4.257155 19 6 0 1.635792 10.182317 4.203025 20 6 0 2.660563 9.346073 4.363889 21 6 0 3.072392 7.578954 6.295711 22 6 0 2.291691 6.919485 7.363174 23 6 0 1.000624 5.525911 8.868861 24 6 0 1.320301 6.766174 9.349988 25 6 0 0.952461 7.318224 10.667604 26 6 0 0.309273 6.531028 11.632215 27 6 0 -0.038233 7.064003 12.863150 28 6 0 0.260194 8.402469 13.146040 29 6 0 0.906366 9.198368 12.194083 30 6 0 1.248173 8.654729 10.964858 31 6 0 -0.097580 8.960132 14.422300 32 1 0 4.195789 5.665602 0.400363 33 1 0 6.012124 8.815897 2.438694 34 1 0 0.832045 6.462250 4.716942 35 1 0 -0.482191 10.433488 4.558856 36 1 0 3.700055 8.372123 6.689700 37 1 0 0.432890 4.739079 9.343452 38 1 0 0.081083 5.490679 11.427857 39 1 0 -0.535415 6.451405 13.606610 40 1 0 1.135410 10.233735 12.420143 41 1 0 1.748153 9.261613 10.219574 42 1 0 5.324500 8.147998 4.821147 43 1 0 5.582392 6.391073 4.947683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134856 0.000000 3 F 5.944815 5.280312 0.000000 4 O 2.826526 4.927547 4.195799 0.000000 5 H 3.701278 5.055242 4.279794 0.977938 0.000000 6 N 7.612594 7.013884 3.892642 4.854506 4.166814 7 N 5.593441 5.942247 3.870252 2.772736 1.976626 8 N 5.646333 6.169956 2.860616 2.971605 2.557206 9 N 2.567059 5.629427 5.370513 4.193790 5.144617 10 N 9.353074 11.727009 12.337018 11.738502 12.701716 11 C 6.848460 6.469873 4.318196 4.051463 3.210106 12 C 6.916419 6.805950 2.895578 4.280483 3.815605 13 C 4.689035 6.137258 2.741572 2.421639 2.518335 14 C 3.349418 4.911022 2.961328 1.379284 1.911733 15 C 3.676286 3.695363 2.420391 2.480406 2.912637 16 C 3.535422 2.338431 3.597202 2.803581 3.117888 17 C 4.640559 1.341720 3.985145 4.127924 4.330759 18 C 5.572472 2.407078 3.566865 5.045603 5.289915 19 C 5.773566 3.572266 2.345817 4.840816 5.066473 20 C 5.094718 4.064138 1.349370 3.786447 4.022641 21 C 2.868099 4.864873 3.266484 2.399522 3.204056 22 C 1.743764 5.002243 4.688283 2.898307 3.849886 23 C 1.714104 5.961023 7.070976 4.494005 5.399122 24 C 2.543285 6.134731 6.683575 4.928242 5.885722 25 C 3.989034 7.159525 7.746123 6.384385 7.345323 26 C 4.700846 8.043705 9.080953 7.345632 8.292868 27 C 6.077102 9.128387 10.132440 8.680909 9.635004 28 C 6.764070 9.419057 10.026183 9.153868 10.116779 29 C 6.302146 8.688172 8.843689 8.413764 9.367731 30 C 4.985755 7.541116 7.623091 7.028320 7.981119 31 C 8.197640 10.681169 11.290928 10.584882 11.548034 32 H 7.360800 6.717679 5.275517 4.631334 3.697187 33 H 7.418288 7.314792 2.687975 4.966175 4.656113 34 H 2.936108 2.588813 4.474384 2.435612 2.755838 35 H 6.185870 2.680742 4.498896 6.012697 6.307548 36 H 3.745447 5.610560 3.080398 3.329105 4.065246 37 H 2.444493 6.546515 8.100849 5.261276 6.108597 38 H 4.422120 8.059315 9.409116 7.195754 8.110499 39 H 6.774931 9.895046 11.146140 9.473091 10.414450 40 H 7.129961 9.164615 8.994824 9.036135 9.973205 41 H 4.922908 7.117762 6.701602 6.583958 7.509751 42 H 5.271675 6.514893 2.260442 3.356464 3.553951 43 H 4.716613 6.957901 3.798359 2.586868 2.717412 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183121 6.614691 6.142380 0.000000 10 N 15.681868 14.229940 13.668324 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414438 12 C 1.322135 2.198687 1.341038 7.191102 14.596198 13 C 3.609407 2.432117 1.454894 4.900116 12.347559 14 C 4.488323 2.865569 2.438042 3.775602 11.377517 15 C 4.917394 3.695340 3.265284 3.602136 10.981523 16 C 5.557683 4.185536 4.194387 4.011376 11.117178 17 C 6.127757 5.116493 5.115268 4.810199 11.356353 18 C 6.369749 5.772511 5.471327 5.080412 11.223584 19 C 5.583414 5.244814 4.673857 5.042175 11.453363 20 C 4.690093 4.166722 3.464502 4.533732 11.497240 21 C 5.776265 4.323718 3.754439 2.409987 9.955406 22 C 7.085753 5.389727 5.042055 1.300424 8.874953 23 C 9.194684 7.251693 7.177713 2.308153 7.766224 24 C 9.302230 7.562095 7.249996 1.377838 6.863453 25 C 10.629274 8.974490 8.577364 2.459843 5.388395 26 C 11.808559 10.035726 9.744005 3.742478 4.831460 27 C 13.042867 11.337602 10.979385 4.880758 3.508986 28 C 13.214220 11.682643 11.180503 5.072721 2.596002 29 C 12.182218 10.795968 10.189941 4.225598 3.509295 30 C 10.854253 9.421506 8.848599 2.839429 4.832774 31 C 14.575617 13.091301 12.553170 6.477198 1.158007 32 H 2.151684 2.100877 3.128955 8.566367 16.170894 33 H 2.152953 3.226296 2.128882 7.333707 14.511348 34 H 5.897100 4.202781 4.476225 4.100142 11.196755 35 H 7.409110 6.856485 6.551600 5.490676 10.939678 36 H 6.017327 4.869776 4.028285 2.569637 9.721755 37 H 10.054450 8.029109 8.069656 3.351579 7.731180 38 H 11.850247 9.949143 9.792909 4.098158 5.634815 39 H 13.955192 12.178179 11.884975 5.846526 3.488494 40 H 12.501481 11.272635 10.566489 4.859372 3.489095 41 H 10.075254 8.793147 8.119373 2.464888 5.650918 42 H 3.931895 3.305288 2.070069 4.944809 12.131380 43 H 4.146458 2.795832 2.086341 5.124125 12.450979 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622724 1.516470 0.000000 15 C 4.633012 4.123489 2.682264 1.560291 0.000000 16 C 5.030239 5.058329 3.891180 2.586489 1.481838 17 C 5.725684 5.740989 4.981285 3.820166 2.454486 18 C 6.271938 5.857503 5.295033 4.365228 2.817961 19 C 5.713437 4.910302 4.480469 3.866195 2.422312 20 C 4.787935 3.853604 3.152907 2.665626 1.472107 21 C 5.473350 4.790335 2.596709 1.470019 1.577045 22 C 6.611666 6.176024 3.880864 2.616201 2.672098 23 C 8.507391 8.406301 6.081960 4.784123 4.869903 24 C 8.798354 8.378462 6.035645 4.829423 4.724501 25 C 10.197685 9.648481 7.314637 6.184702 5.966098 26 C 11.283476 10.872607 8.496768 7.330623 7.183763 27 C 12.575693 12.064505 9.701453 8.582096 8.362411 28 C 12.883265 12.165426 9.875671 8.846306 8.508253 29 C 11.955084 11.094523 8.888489 7.933250 7.519069 30 C 10.589735 9.789823 7.559294 6.562007 6.185588 31 C 14.282481 13.504309 11.238012 10.244412 9.870486 32 H 1.080343 3.137247 4.463871 4.874699 5.396123 33 H 3.152567 1.080367 2.872637 4.071181 4.444135 34 H 5.140151 5.498987 4.171110 2.766753 2.224460 35 H 7.335208 6.905275 6.325662 5.357359 3.799882 36 H 5.941483 4.880475 2.758626 2.181824 2.210454 37 H 9.280182 9.329319 7.023681 5.723082 5.842968 38 H 11.212134 10.988938 8.597593 7.384284 7.353602 39 H 13.429303 13.006014 10.618700 9.477069 9.300869 40 H 12.384492 11.373804 9.273122 8.416236 7.922891 41 H 9.912771 8.976184 6.844191 5.936586 5.481689 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901384 3.166769 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757725 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358886 1.332417 0.000000 21 C 2.635819 3.734201 4.061904 3.636021 2.650330 22 C 3.089256 4.138363 4.658951 4.589424 3.875579 23 C 4.716446 5.575389 6.319402 6.622355 6.135456 24 C 4.823244 5.569161 6.005650 6.185530 5.771773 25 C 6.079812 6.651014 6.899499 7.103573 6.838612 26 C 7.148245 7.703414 8.065872 8.383580 8.141352 27 C 8.356217 8.808315 9.037712 9.355426 9.204824 28 C 8.637574 8.994322 8.998004 9.221585 9.153051 29 C 7.788305 8.122587 7.979046 8.084381 8.025644 30 C 6.477071 6.911240 6.863574 6.943065 6.785690 31 C 10.003804 10.288798 10.209230 10.437044 10.436855 32 H 5.549823 6.165064 6.837415 6.435413 5.622484 33 H 5.552835 6.155706 6.029577 4.912459 3.901336 34 H 1.082984 2.110058 3.400789 3.840445 3.432865 35 H 3.303887 2.190824 1.088551 2.162303 3.331274 36 H 3.477960 4.390087 4.380175 3.704258 2.727365 37 H 5.537897 6.339836 7.173445 7.582862 7.140236 38 H 7.196046 7.822501 8.368557 8.753672 8.450884 39 H 9.216550 9.667589 9.969139 10.347040 10.199082 40 H 8.287866 8.536589 8.212546 8.232499 8.247258 41 H 5.932826 6.345644 6.148042 6.087625 5.926945 42 H 4.315276 5.254619 5.273156 4.257593 2.956523 43 H 4.670777 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100102 4.722880 3.020654 2.507197 1.401372 27 C 7.285081 5.974878 4.404463 3.778442 2.422091 28 C 7.450747 6.306169 5.207406 4.267470 2.792394 29 C 6.488833 5.518163 4.955091 3.765075 2.422231 30 C 5.126987 4.131843 3.774120 2.485890 1.400732 31 C 8.831637 7.726844 6.621224 5.705453 4.230388 32 H 6.299053 7.326564 9.052296 9.464432 10.893419 33 H 5.004861 6.456663 8.791257 8.601194 9.775386 34 H 2.959510 3.056497 4.259529 4.668606 6.013117 35 H 4.878534 5.282693 6.697702 6.297072 7.005705 36 H 1.085497 2.132420 4.487382 3.914005 4.948101 37 H 4.931590 3.482931 1.080121 2.212838 2.945389 38 H 6.296646 4.842513 2.719422 2.734976 2.162685 39 H 8.230241 6.869652 5.065788 4.654202 3.406304 40 H 6.950426 6.155825 5.898591 4.635085 3.406621 41 H 4.470084 3.733634 4.042116 2.677024 2.147235 42 H 2.751389 4.143558 6.477287 6.201084 7.347402 43 H 3.086802 4.116130 6.092352 6.138925 7.417100 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916731 13.236447 13.617328 12.743335 11.368020 33 H 11.057304 12.179706 12.161533 11.017380 9.768146 34 H 6.935346 8.214633 8.668400 7.962381 6.634499 35 H 8.117144 8.972838 8.855275 7.858136 6.869862 36 H 6.270207 7.334675 7.315593 6.227810 4.936453 37 H 2.909432 4.244467 5.282984 5.313711 4.315779 38 H 1.084509 2.132991 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408779 3.874878 40 H 3.874709 3.408943 2.155566 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611490 9.726652 9.747605 8.659295 7.390427 43 H 8.515183 9.731335 9.979207 9.069534 7.753450 31 32 33 34 35 31 C 0.000000 32 H 15.030025 0.000000 33 H 13.451992 4.168720 0.000000 34 H 10.064670 5.530125 6.128890 0.000000 35 H 9.980292 7.868246 7.020529 4.186041 0.000000 36 H 8.634865 6.864893 4.859388 3.970500 5.126491 37 H 6.625208 9.746625 9.768520 4.953104 7.493732 38 H 4.586470 11.771450 11.271175 6.822337 8.481263 39 H 2.674091 14.050151 13.159918 8.994235 9.885427 40 H 2.674128 13.217748 11.199193 8.582274 8.028473 41 H 4.600057 10.739606 8.883817 6.241366 6.196084 42 H 11.056250 5.194190 2.568072 4.799454 6.245793 43 H 11.341539 4.809064 3.515603 4.756481 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621920 2.243528 0.000000 39 H 8.334987 4.695123 2.459680 0.000000 40 H 6.548357 6.336466 4.959114 4.301788 0.000000 41 H 4.130512 4.790701 4.296396 4.958222 2.482534 42 H 2.486070 7.483303 8.843268 10.695859 8.924322 43 H 3.240736 6.969164 8.547969 10.602274 9.506806 41 42 43 41 H 0.000000 42 H 6.570648 0.000000 43 H 7.122796 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276215 0.0637681 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472705148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000086 0.000060 -0.000040 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000071 -0.000000124 -0.000001090 2 9 -0.000000033 0.000001500 0.000000068 3 9 0.000000112 0.000001362 0.000001004 4 8 -0.000000033 0.000001123 -0.000000809 5 1 0.000000027 0.000001278 -0.000001108 6 7 0.000000114 0.000002551 0.000000007 7 7 0.000000078 0.000002047 -0.000000593 8 7 0.000000126 0.000001573 -0.000000221 9 7 -0.000000097 -0.000000754 0.000000082 10 7 -0.000000138 -0.000003884 0.000000696 11 6 0.000000137 0.000002571 -0.000000594 12 6 0.000000125 0.000002063 0.000000414 13 6 -0.000000065 0.000001054 -0.000000133 14 6 0.000000103 0.000000509 -0.000000175 15 6 -0.000000068 0.000001155 0.000000125 16 6 0.000000064 0.000000977 -0.000000071 17 6 0.000000391 0.000001582 0.000000306 18 6 0.000000110 0.000001015 0.000001013 19 6 0.000000142 0.000001607 0.000001149 20 6 0.000000197 0.000000867 0.000000825 21 6 0.000000112 0.000000196 0.000000061 22 6 -0.000000119 -0.000000377 -0.000000345 23 6 -0.000000099 -0.000000726 -0.000000939 24 6 -0.000000100 -0.000001062 -0.000000452 25 6 -0.000000107 -0.000001681 -0.000000119 26 6 -0.000000157 -0.000002015 -0.000000609 27 6 -0.000000162 -0.000002597 -0.000000324 28 6 -0.000000151 -0.000002860 0.000000289 29 6 -0.000000119 -0.000002417 0.000000794 30 6 -0.000000057 -0.000001932 0.000000400 31 6 -0.000000202 -0.000003306 0.000000709 32 1 0.000000122 0.000002924 -0.000000870 33 1 0.000000167 0.000001931 0.000000645 34 1 0.000000010 0.000001074 -0.000000547 35 1 0.000000190 0.000001240 0.000001187 36 1 0.000000050 0.000000080 0.000000398 37 1 -0.000000188 -0.000001077 -0.000001370 38 1 -0.000000236 -0.000002055 -0.000001074 39 1 -0.000000255 -0.000002979 -0.000000603 40 1 -0.000000030 -0.000002499 0.000001209 41 1 -0.000000020 -0.000001515 0.000000769 42 1 0.000000083 0.000000836 0.000000348 43 1 0.000000045 0.000000744 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003884 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000047 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 23 24 25 26 27 28 29 30 43 44 46 66 68 DE= 3.27D-11 DEPred=-4.66D-12 R=-7.02D+00 Trust test=-7.02D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00015 0.00152 0.00227 0.00637 0.00824 Eigenvalues --- 0.00977 0.01385 0.01500 0.01542 0.01747 Eigenvalues --- 0.01802 0.01872 0.01907 0.02011 0.02083 Eigenvalues --- 0.02099 0.02123 0.02145 0.02172 0.02188 Eigenvalues --- 0.02192 0.02206 0.02224 0.02250 0.02364 Eigenvalues --- 0.02432 0.02496 0.02527 0.02601 0.02609 Eigenvalues --- 0.02930 0.03261 0.04298 0.05187 0.05679 Eigenvalues --- 0.05765 0.05929 0.06679 0.06723 0.07418 Eigenvalues --- 0.07931 0.08311 0.09112 0.10279 0.12288 Eigenvalues --- 0.13052 0.13593 0.14564 0.15600 0.15935 Eigenvalues --- 0.15984 0.16003 0.16014 0.16052 0.16066 Eigenvalues --- 0.16228 0.17047 0.18182 0.19454 0.20756 Eigenvalues --- 0.21979 0.22144 0.22759 0.23029 0.23726 Eigenvalues --- 0.23911 0.24400 0.24561 0.24788 0.24899 Eigenvalues --- 0.25918 0.26110 0.26588 0.27699 0.28695 Eigenvalues --- 0.29537 0.29876 0.30343 0.32159 0.32789 Eigenvalues --- 0.33270 0.33905 0.34307 0.34639 0.34974 Eigenvalues --- 0.35052 0.35268 0.35289 0.35406 0.35435 Eigenvalues --- 0.35462 0.35494 0.35584 0.35767 0.35953 Eigenvalues --- 0.36147 0.36628 0.38849 0.40158 0.42123 Eigenvalues --- 0.42578 0.44289 0.45377 0.45840 0.46132 Eigenvalues --- 0.46579 0.47204 0.47835 0.48685 0.49850 Eigenvalues --- 0.50826 0.51370 0.51673 0.52255 0.54096 Eigenvalues --- 0.54788 0.55198 0.56565 0.58864 0.60853 Eigenvalues --- 0.64167 0.69597 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.22893357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18546 0.81454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51791 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58549 -0.00000 0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 -0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 0.00000 -0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A15 1.92432 0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 -0.00000 -0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 -0.00000 0.00000 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2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15504 A41 2.06099 0.00000 -0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 -0.00000 -0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 0.00000 0.00000 0.00000 0.00000 2.08375 A44 2.18381 0.00000 -0.00000 -0.00000 -0.00000 2.18381 A45 2.03229 -0.00000 0.00000 -0.00000 0.00000 2.03229 A46 2.12909 -0.00000 -0.00000 0.00000 -0.00000 2.12909 A47 1.93537 0.00000 -0.00000 -0.00000 -0.00000 1.93536 A48 1.94913 0.00000 0.00000 -0.00000 0.00000 1.94913 A49 1.99289 0.00000 -0.00000 0.00000 -0.00000 1.99289 A50 2.19243 0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A52 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A53 2.10042 -0.00000 -0.00000 -0.00000 -0.00000 2.10042 A54 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A55 1.99657 -0.00000 -0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 0.00000 -0.00000 0.00000 0.00000 2.07846 A57 2.20814 -0.00000 0.00000 -0.00000 0.00000 2.20814 A58 2.11652 -0.00000 0.00000 -0.00000 0.00000 2.11653 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08745 A60 2.07921 -0.00000 -0.00000 0.00000 -0.00000 2.07921 A61 2.10658 0.00000 0.00000 0.00000 0.00000 2.10658 A62 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10237 -0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 0.00000 -0.00000 2.07822 A75 2.09889 0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 A77 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 -0.00000 0.00000 3.13785 D3 -0.00946 -0.00000 0.00000 -0.00000 0.00000 -0.00946 D4 3.13002 0.00000 0.00001 0.00000 0.00001 3.13002 D5 -0.89717 0.00000 -0.00000 0.00001 0.00000 -0.89717 D6 1.64612 -0.00000 -0.00001 0.00001 0.00000 1.64612 D7 2.86574 0.00000 -0.00000 0.00001 0.00000 2.86574 D8 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D9 3.13451 0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 0.00000 -0.00000 0.00000 0.00000 0.00560 D11 -3.13098 0.00000 0.00000 -0.00000 0.00000 -3.13098 D12 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D13 3.13382 0.00000 0.00000 -0.00000 -0.00000 3.13381 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 0.00000 -0.00000 -3.13623 D16 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D17 3.13391 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D18 -3.13712 -0.00000 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0.00000 0.00000 0.00000 -0.86528 D37 2.91711 0.00000 0.00000 0.00000 0.00000 2.91711 D38 1.61312 0.00000 0.00000 0.00000 0.00000 1.61313 D39 -0.04034 0.00000 0.00000 -0.00000 -0.00000 -0.04034 D40 -2.56039 0.00000 0.00000 -0.00000 0.00000 -2.56039 D41 2.45140 0.00000 -0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 0.00000 0.00000 -0.00000 -0.00000 -0.06865 D43 0.07407 -0.00000 -0.00000 0.00000 0.00000 0.07408 D44 2.66883 0.00000 0.00000 0.00000 0.00000 2.66883 D45 -2.39644 -0.00000 -0.00000 0.00000 -0.00000 -2.39645 D46 0.19831 -0.00000 -0.00000 0.00000 0.00000 0.19831 D47 -2.87199 0.00000 0.00000 0.00001 0.00001 -2.87198 D48 0.28456 0.00000 0.00000 0.00000 0.00001 0.28457 D49 -0.28301 0.00000 0.00000 0.00000 0.00001 -0.28301 D50 2.87354 -0.00000 0.00000 0.00000 0.00000 2.87355 D51 2.29676 0.00000 0.00000 0.00001 0.00001 2.29676 D52 -0.82988 0.00000 0.00000 0.00000 0.00001 -0.82987 D53 0.06576 -0.00000 -0.00000 -0.00001 -0.00001 0.06575 D54 3.06846 -0.00000 -0.00000 -0.00000 -0.00001 3.06845 D55 -2.48076 0.00000 -0.00000 -0.00001 -0.00001 -2.48077 D56 0.52194 0.00000 -0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 -0.00000 -0.00000 -0.00001 -0.00001 1.23356 D58 -2.04691 -0.00000 -0.00000 -0.00001 -0.00001 -2.04692 D59 -0.20536 -0.00000 -0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 -0.00000 -0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 0.00000 0.00000 2.32220 D62 -0.03029 -0.00000 0.00000 0.00000 0.00000 -0.03029 D63 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 -0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02241 0.00000 -0.00000 0.00000 0.00000 -0.02241 D66 2.91693 0.00000 -0.00000 0.00000 -0.00000 2.91693 D67 -2.83271 -0.00000 -0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 -0.00000 -0.00000 -0.00000 -0.00001 0.51038 D69 0.50699 0.00000 -0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 -0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 0.00000 0.00000 0.00000 -0.27126 D72 2.65368 0.00000 0.00000 0.00000 0.00001 2.65368 D73 2.74442 0.00000 0.00000 0.00000 0.00001 2.74442 D74 -0.25261 -0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11642 -0.00000 0.00001 -0.00001 0.00000 -0.11641 D76 3.01200 -0.00000 0.00001 -0.00001 0.00001 3.01200 D77 1.20289 -0.00000 0.00001 -0.00001 0.00001 1.20290 D78 -1.95187 -0.00000 0.00001 -0.00001 0.00001 -1.95187 D79 -2.73323 -0.00000 0.00001 -0.00001 0.00000 -2.73322 D80 0.39519 -0.00000 0.00001 -0.00001 0.00000 0.39519 D81 0.00874 0.00000 -0.00000 0.00000 -0.00000 0.00874 D82 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13950 D83 -3.13050 -0.00000 -0.00001 -0.00000 -0.00001 -3.13051 D84 0.00444 -0.00000 -0.00001 -0.00000 -0.00001 0.00443 D85 -3.04492 -0.00000 -0.00007 -0.00000 -0.00007 -3.04500 D86 0.09789 -0.00000 -0.00007 -0.00000 -0.00007 0.09782 D87 0.10360 -0.00000 -0.00008 -0.00000 -0.00008 0.10353 D88 -3.03677 -0.00000 -0.00008 -0.00000 -0.00008 -3.03685 D89 -3.13468 -0.00000 -0.00000 0.00000 -0.00000 -3.13468 D90 0.01367 -0.00000 -0.00001 0.00000 -0.00001 0.01366 D91 0.00570 -0.00000 -0.00000 0.00000 -0.00000 0.00570 D92 -3.12914 -0.00000 -0.00001 0.00000 -0.00001 -3.12915 D93 3.13594 0.00000 0.00000 -0.00000 0.00000 3.13594 D94 -0.00443 0.00000 0.00000 -0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 0.00000 -0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 -0.00000 0.00000 -0.00291 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13202 -0.00000 0.00001 0.00000 0.00001 3.13203 D100 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.813818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636758 5.304934 7.292581 2 9 0 -1.112298 7.929064 3.839543 3 9 0 3.889973 9.619450 3.879553 4 8 0 3.111841 5.625452 4.902886 5 1 0 3.255921 5.387750 3.965283 6 7 0 5.261704 7.451471 0.951945 7 7 0 4.353213 6.048858 2.459981 8 7 0 4.952822 7.085629 3.083793 9 7 0 2.052627 7.543061 8.479018 10 7 0 -0.385669 9.409261 15.450050 11 6 0 4.561688 6.314288 1.182969 12 6 0 5.485956 7.911038 2.171187 13 6 0 4.938221 7.172728 4.536004 14 6 0 3.537383 6.927693 5.062588 15 6 0 2.418968 8.007011 4.925722 16 6 0 1.062355 7.513032 4.591913 17 6 0 0.117087 8.365661 4.152928 18 6 0 0.347586 9.796783 4.257142 19 6 0 1.635773 10.182305 4.203015 20 6 0 2.660549 9.346069 4.363888 21 6 0 3.072396 7.578957 6.295713 22 6 0 2.291704 6.919484 7.363179 23 6 0 1.000651 5.525903 8.868872 24 6 0 1.320313 6.766173 9.349992 25 6 0 0.952466 7.318225 10.667606 26 6 0 0.309204 6.531053 11.632187 27 6 0 -0.038303 7.064029 12.863121 28 6 0 0.260192 8.402474 13.146039 29 6 0 0.906434 9.198350 12.194112 30 6 0 1.248244 8.654709 10.964887 31 6 0 -0.097584 8.960138 14.422298 32 1 0 4.195785 5.665605 0.400365 33 1 0 6.012093 8.815924 2.438684 34 1 0 0.832054 6.462232 4.716954 35 1 0 -0.482215 10.433458 4.558832 36 1 0 3.700054 8.372133 6.689697 37 1 0 0.432932 4.739064 9.343468 38 1 0 0.080953 5.490722 11.427806 39 1 0 -0.535543 6.451448 13.606557 40 1 0 1.135531 10.233700 12.420193 41 1 0 1.748277 9.261577 10.219626 42 1 0 5.324499 8.148013 4.821142 43 1 0 5.582402 6.391090 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134866 0.000000 3 F 5.944813 5.280314 0.000000 4 O 2.826525 4.927542 4.195798 0.000000 5 H 3.701278 5.055237 4.279797 0.977938 0.000000 6 N 7.612590 7.013859 3.892643 4.854503 4.166812 7 N 5.593440 5.942237 3.870259 2.772736 1.976625 8 N 5.646331 6.169945 2.860618 2.971604 2.557204 9 N 2.567059 5.629430 5.370504 4.193790 5.144617 10 N 9.353075 11.727014 12.337006 11.738503 12.701717 11 C 6.848458 6.469853 4.318202 4.051461 3.210105 12 C 6.916414 6.805930 2.895574 4.280480 3.815602 13 C 4.689033 6.137254 2.741569 2.421638 2.518334 14 C 3.349417 4.911020 2.961326 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480406 2.912639 16 C 3.535428 2.338431 3.597204 2.803579 3.117887 17 C 4.640569 1.341720 3.985146 4.127921 4.330756 18 C 5.572483 2.407077 3.566865 5.045600 5.289911 19 C 5.773576 3.572268 2.345816 4.840816 5.066474 20 C 5.094720 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864875 3.266477 2.399522 3.204056 22 C 1.743763 5.002248 4.688276 2.898307 3.849886 23 C 1.714104 5.961031 7.070970 4.494005 5.399122 24 C 2.543285 6.134734 6.683566 4.928242 5.885722 25 C 3.989034 7.159527 7.746112 6.384385 7.345324 26 C 4.700846 8.043657 9.080939 7.345636 8.292871 27 C 6.077101 9.128347 10.132425 8.680913 9.635006 28 C 6.764071 9.419062 10.026171 9.153869 10.116780 29 C 6.302147 8.688221 8.843682 8.413761 9.367731 30 C 4.985757 7.541171 7.623085 7.028318 7.981119 31 C 8.197641 10.681174 11.290916 10.584882 11.548035 32 H 7.360798 6.717658 5.275524 4.631333 3.697186 33 H 7.418283 7.314771 2.687964 4.966172 4.656111 34 H 2.936111 2.588813 4.474386 2.435610 2.755839 35 H 6.185887 2.680740 4.498895 6.012697 6.307545 36 H 3.745446 5.610563 3.080387 3.329105 4.065247 37 H 2.444492 6.546528 8.100844 5.261273 6.108595 38 H 4.422118 8.059225 9.409100 7.195763 8.110504 39 H 6.774930 9.894977 11.146122 9.473097 10.414453 40 H 7.129963 9.164695 8.994820 9.036130 9.973204 41 H 4.922911 7.117861 6.701602 6.583953 7.509749 42 H 5.271674 6.514892 2.260438 3.356464 3.553950 43 H 4.716611 6.957897 3.798357 2.586868 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614691 6.142380 0.000000 10 N 15.681863 14.229941 13.668324 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414436 12 C 1.322135 2.198687 1.341038 7.191098 14.596194 13 C 3.609407 2.432116 1.454894 4.900118 12.347562 14 C 4.488320 2.865570 2.438041 3.775602 11.377517 15 C 4.917385 3.695341 3.265282 3.602134 10.981520 16 C 5.557669 4.185533 4.194381 4.011374 11.117176 17 C 6.127733 5.116484 5.115258 4.810202 11.356357 18 C 6.369723 5.772502 5.471316 5.080419 11.223593 19 C 5.583394 5.244810 4.673851 5.042180 11.453368 20 C 4.690081 4.166722 3.464499 4.533730 11.497236 21 C 5.776260 4.323718 3.754438 2.409987 9.955407 22 C 7.085749 5.389727 5.042053 1.300424 8.874954 23 C 9.194679 7.251692 7.177712 2.308152 7.766225 24 C 9.302226 7.562095 7.249996 1.377838 6.863454 25 C 10.629269 8.974491 8.577364 2.459843 5.388396 26 C 11.808556 10.035731 9.744013 3.742481 4.831460 27 C 13.042864 11.337606 10.979393 4.880761 3.508986 28 C 13.214214 11.682644 11.180504 5.072722 2.596002 29 C 12.182211 10.795966 10.189934 4.225596 3.509295 30 C 10.854246 9.421503 8.848591 2.839427 4.832774 31 C 14.575612 13.091302 12.553171 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170891 33 H 2.152953 3.226296 2.128882 7.333701 14.511343 34 H 5.897091 4.202781 4.476222 4.100136 11.196749 35 H 7.409081 6.856476 6.551590 5.490690 10.939696 36 H 6.017323 4.869776 4.028284 2.569638 9.721757 37 H 10.054444 8.029107 8.069653 3.351579 7.731184 38 H 11.850248 9.949151 9.792925 4.098164 5.634815 39 H 13.955190 12.178184 11.884987 5.846529 3.488493 40 H 12.501472 11.272631 10.566477 4.859369 3.489095 41 H 10.075245 8.793142 8.119358 2.464882 5.650918 42 H 3.931895 3.305288 2.070069 4.944812 12.131383 43 H 4.146460 2.795829 2.086341 5.124130 12.450987 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059176 3.622721 1.516470 0.000000 15 C 4.633008 4.123480 2.682265 1.560293 0.000000 16 C 5.030230 5.058317 3.891178 2.586488 1.481837 17 C 5.725667 5.740969 4.981282 3.820165 2.454485 18 C 6.271919 5.857481 5.295031 4.365229 2.817961 19 C 5.713424 4.910284 4.480469 3.866198 2.422314 20 C 4.787930 3.853592 3.152907 2.665626 1.472106 21 C 5.473347 4.790330 2.596709 1.470019 1.577046 22 C 6.611663 6.176019 3.880864 2.616200 2.672098 23 C 8.507388 8.406297 6.081960 4.784122 4.869903 24 C 8.798351 8.378458 6.035647 4.829423 4.724499 25 C 10.197682 9.648477 7.314640 6.184702 5.966095 26 C 11.283473 10.872610 8.496785 7.330627 7.183748 27 C 12.575690 12.064507 9.701468 8.582100 8.362398 28 C 12.883262 12.165423 9.875674 8.846307 8.508250 29 C 11.955081 11.094513 8.888479 7.933247 7.519078 30 C 10.589732 9.789812 7.559282 6.562003 6.185598 31 C 14.282478 13.504305 11.238015 10.244413 9.870484 32 H 1.080343 3.137247 4.463871 4.874698 5.396120 33 H 3.152567 1.080367 2.872637 4.071176 4.444125 34 H 5.140146 5.498979 4.171109 2.766753 2.224459 35 H 7.335187 6.905253 6.325663 5.357362 3.799883 36 H 5.941481 4.880471 2.758627 2.181823 2.210453 37 H 9.280178 9.329313 7.023678 5.723080 5.842969 38 H 11.212133 10.988948 8.597623 7.384294 7.353579 39 H 13.429301 13.006020 10.618723 9.477075 9.300850 40 H 12.384488 11.373790 9.273103 8.416230 7.922907 41 H 9.912768 8.976167 6.844165 5.936578 5.481714 42 H 4.144965 2.665425 1.087058 2.177443 2.910829 43 H 3.901383 3.166772 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734205 4.061910 3.636027 2.650330 22 C 3.089258 4.138369 4.658960 4.589432 3.875579 23 C 4.716447 5.575396 6.319411 6.622362 6.135456 24 C 4.823242 5.569165 6.005657 6.185535 5.771771 25 C 6.079809 6.651016 6.899506 7.103577 6.838609 26 C 7.148215 7.703377 8.065839 8.383557 8.141334 27 C 8.356192 8.808284 9.037684 9.355406 9.204808 28 C 8.637572 8.994326 8.998013 9.221589 9.153047 29 C 7.788327 8.122628 7.979093 8.084413 8.025656 30 C 6.477097 6.911285 6.863626 6.943101 6.785704 31 C 10.003802 10.288803 10.209239 10.437048 10.436851 32 H 5.549815 6.165047 6.837396 6.435401 5.622479 33 H 5.552821 6.155685 6.029553 4.912438 3.901321 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727363 37 H 5.537901 6.339848 7.173459 7.582872 7.140237 38 H 7.195994 7.822432 8.368493 8.753629 8.450856 39 H 9.216510 9.667536 9.969089 10.347005 10.199058 40 H 8.287904 8.536655 8.212622 8.232551 8.247280 41 H 5.932879 6.345729 6.148138 6.087693 5.926977 42 H 4.315277 5.254618 5.273158 4.257596 2.956526 43 H 4.670776 5.865171 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539721 1.475188 0.000000 26 C 6.100106 4.722882 3.020651 2.507197 1.401372 27 C 7.285084 5.974880 4.404461 3.778443 2.422091 28 C 7.450748 6.306169 5.207408 4.267471 2.792394 29 C 6.488831 5.518162 4.955094 3.765076 2.422231 30 C 5.126984 4.131842 3.774124 2.485890 1.400732 31 C 8.831638 7.726845 6.621225 5.705453 4.230389 32 H 6.299051 7.326562 9.052293 9.464429 10.893416 33 H 5.004855 6.456658 8.791252 8.601190 9.775382 34 H 2.959508 3.056495 4.259526 4.668599 6.013110 35 H 4.878544 5.282707 6.697718 6.297087 7.005720 36 H 1.085497 2.132420 4.487383 3.914006 4.948103 37 H 4.931589 3.482931 1.080121 2.212839 2.945391 38 H 6.296653 4.842517 2.719416 2.734976 2.162685 39 H 8.230246 6.869654 5.065785 4.654202 3.406304 40 H 6.950422 6.155823 5.898595 4.635086 3.406621 41 H 4.470078 3.733631 4.042121 2.677024 2.147235 42 H 2.751390 4.143559 6.477287 6.201087 7.347405 43 H 3.086804 4.116132 6.092353 6.138931 7.417107 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236441 13.617325 12.743334 11.368020 33 H 11.057309 12.179709 12.161528 11.017367 9.768131 34 H 6.935313 8.214604 8.668393 7.962397 6.634519 35 H 8.117109 8.972811 8.855292 7.858202 6.869933 36 H 6.270219 7.334685 7.315594 6.227802 4.936443 37 H 2.909428 4.244465 5.282988 5.313718 4.315786 38 H 1.084509 2.132990 3.385668 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150310 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611508 9.726669 9.747608 8.659283 7.390413 43 H 8.515215 9.731363 9.979214 9.069520 7.753433 31 32 33 34 35 31 C 0.000000 32 H 15.030022 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064664 5.530121 6.128881 0.000000 35 H 9.980310 7.868224 7.020504 4.186041 0.000000 36 H 8.634866 6.864892 4.859382 3.970498 5.126502 37 H 6.625212 9.746621 9.768514 4.953104 7.493754 38 H 4.586470 11.771443 11.271189 6.822281 8.481191 39 H 2.674091 14.050143 13.159927 8.994192 9.885372 40 H 2.674128 13.217750 11.199173 8.582305 8.028574 41 H 4.600057 10.739609 8.883794 6.241410 6.196208 42 H 11.056253 5.194190 2.568072 4.799455 6.245797 43 H 11.341547 4.809063 3.515607 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621940 2.243512 0.000000 39 H 8.335002 4.695118 2.459679 0.000000 40 H 6.548343 6.336474 4.959114 4.301788 0.000000 41 H 4.130489 4.790711 4.296396 4.958222 2.482534 42 H 2.486071 7.483300 8.843301 10.695884 8.924299 43 H 3.240741 6.969161 8.548022 10.602316 9.506777 41 42 43 41 H 0.000000 42 H 6.570618 0.000000 43 H 7.122756 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276217 0.0637681 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475019729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000061 -0.000042 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 349. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2388 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 349. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2839 2687. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000124 -0.000000153 -0.000001090 2 9 0.000000156 0.000001597 0.000000076 3 9 0.000000224 0.000001329 0.000000970 4 8 0.000000008 0.000000946 -0.000000697 5 1 0.000000024 0.000001333 -0.000001131 6 7 0.000000174 0.000002568 0.000000148 7 7 0.000000043 0.000001996 -0.000000674 8 7 0.000000109 0.000001627 -0.000000120 9 7 -0.000000038 -0.000000727 0.000000009 10 7 -0.000000130 -0.000003859 0.000000737 11 6 0.000000145 0.000002609 -0.000000604 12 6 0.000000158 0.000002079 0.000000133 13 6 0.000000069 0.000000949 -0.000000145 14 6 -0.000000095 0.000000764 -0.000000239 15 6 0.000000159 0.000000910 0.000000216 16 6 0.000000077 0.000001042 -0.000000063 17 6 0.000000045 0.000001350 0.000000282 18 6 0.000000193 0.000001350 0.000000962 19 6 0.000000081 0.000001182 0.000001194 20 6 0.000000132 0.000001200 0.000000867 21 6 0.000000064 0.000000223 0.000000014 22 6 -0.000000131 -0.000000180 -0.000000279 23 6 -0.000000146 -0.000000926 -0.000001000 24 6 -0.000000085 -0.000001045 -0.000000435 25 6 -0.000000130 -0.000001721 -0.000000183 26 6 -0.000000230 -0.000002091 -0.000000453 27 6 -0.000000188 -0.000002731 -0.000000408 28 6 -0.000000139 -0.000002754 0.000000385 29 6 -0.000000070 -0.000002450 0.000000620 30 6 -0.000000047 -0.000001762 0.000000520 31 6 -0.000000214 -0.000003380 0.000000602 32 1 0.000000119 0.000002909 -0.000000839 33 1 0.000000164 0.000001920 0.000000651 34 1 0.000000020 0.000001071 -0.000000538 35 1 0.000000170 0.000001186 0.000001227 36 1 0.000000062 0.000000018 0.000000410 37 1 -0.000000185 -0.000001052 -0.000001378 38 1 -0.000000203 -0.000001994 -0.000001011 39 1 -0.000000221 -0.000002990 -0.000000575 40 1 -0.000000061 -0.000002481 0.000001201 41 1 -0.000000037 -0.000001507 0.000000737 42 1 0.000000081 0.000000860 0.000000353 43 1 -0.000000005 0.000000782 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003859 RMS 0.000001117 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 0.000000035 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 23 24 25 26 27 28 29 30 43 44 46 66 69 DE= -5.50D-11 DEPred=-2.81D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00014 0.00167 0.00263 0.00594 0.00780 Eigenvalues --- 0.00962 0.01317 0.01504 0.01555 0.01726 Eigenvalues --- 0.01796 0.01866 0.01891 0.02013 0.02079 Eigenvalues --- 0.02098 0.02104 0.02145 0.02171 0.02186 Eigenvalues --- 0.02194 0.02206 0.02222 0.02254 0.02365 Eigenvalues --- 0.02441 0.02490 0.02522 0.02575 0.02610 Eigenvalues --- 0.02938 0.03272 0.04358 0.05064 0.05609 Eigenvalues --- 0.05796 0.05955 0.06693 0.06735 0.07449 Eigenvalues --- 0.07892 0.07963 0.09076 0.10036 0.12279 Eigenvalues --- 0.12995 0.13192 0.14582 0.15520 0.15895 Eigenvalues --- 0.15989 0.15999 0.16007 0.16047 0.16064 Eigenvalues --- 0.16204 0.17140 0.18239 0.19468 0.20551 Eigenvalues --- 0.21968 0.22108 0.22807 0.22858 0.23756 Eigenvalues --- 0.23923 0.24198 0.24454 0.24750 0.24936 Eigenvalues --- 0.25735 0.26039 0.26811 0.27590 0.28741 Eigenvalues --- 0.29311 0.29702 0.30522 0.32190 0.32653 Eigenvalues --- 0.33233 0.33543 0.34307 0.34693 0.34967 Eigenvalues --- 0.35027 0.35273 0.35288 0.35425 0.35430 Eigenvalues --- 0.35461 0.35510 0.35583 0.35779 0.35953 Eigenvalues --- 0.36142 0.36630 0.38847 0.40049 0.42134 Eigenvalues --- 0.42580 0.44006 0.45162 0.45863 0.46177 Eigenvalues --- 0.46693 0.47326 0.47877 0.49433 0.49830 Eigenvalues --- 0.50755 0.51510 0.51843 0.52303 0.54413 Eigenvalues --- 0.54979 0.55705 0.56575 0.58977 0.60760 Eigenvalues --- 0.64182 0.70001 1.29655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.22776923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67933 0.32067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 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0.00000 2.51791 R32 2.79262 0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 0.00000 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-0.00000 3.06845 D55 -2.48077 -0.00000 0.00000 -0.00000 0.00000 -2.48077 D56 0.52193 -0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23356 0.00000 0.00000 -0.00000 0.00000 1.23356 D58 -2.04692 0.00000 0.00000 -0.00000 -0.00000 -2.04692 D59 -0.20536 -0.00000 0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 -0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00000 0.00000 0.00000 -0.02241 D66 2.91693 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 -0.00000 0.00000 -0.00000 -0.00000 0.51038 D69 0.50699 -0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 -0.00000 0.00000 -0.00000 -0.27126 D72 2.65368 0.00000 -0.00000 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-0.00000 0.00000 0.01366 D91 0.00570 -0.00000 0.00000 -0.00000 0.00000 0.00570 D92 -3.12915 0.00000 0.00000 0.00000 0.00000 -3.12914 D93 3.13594 0.00000 -0.00000 0.00000 0.00000 3.13594 D94 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 -0.00000 0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 -0.00000 0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13203 -0.00000 -0.00000 -0.00000 -0.00000 3.13203 D100 -0.00631 0.00000 -0.00000 0.00000 -0.00000 -0.00632 D101 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13719 -0.00000 -0.00000 -0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 -0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00047 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 0.000014 0.000004 NO Predicted change in Energy=-4.518525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636739 5.304940 7.292575 2 9 0 -1.112297 7.929071 3.839531 3 9 0 3.889976 9.619450 3.879553 4 8 0 3.111835 5.625453 4.902885 5 1 0 3.255917 5.387751 3.965282 6 7 0 5.261718 7.451466 0.951950 7 7 0 4.353217 6.048856 2.459983 8 7 0 4.952825 7.085626 3.083797 9 7 0 2.052622 7.543062 8.479017 10 7 0 -0.385649 9.409254 15.450060 11 6 0 4.561698 6.314284 1.182972 12 6 0 5.485964 7.911034 2.171192 13 6 0 4.938219 7.172726 4.536008 14 6 0 3.537379 6.927693 5.062588 15 6 0 2.418966 8.007013 4.925720 16 6 0 1.062353 7.513036 4.591907 17 6 0 0.117087 8.365666 4.152919 18 6 0 0.347588 9.796787 4.257134 19 6 0 1.635775 10.182308 4.203010 20 6 0 2.660550 9.346071 4.363886 21 6 0 3.072390 7.578958 6.295712 22 6 0 2.291693 6.919486 7.363176 23 6 0 1.000633 5.525909 8.868867 24 6 0 1.320303 6.766175 9.349990 25 6 0 0.952462 7.318226 10.667607 26 6 0 0.309222 6.531046 11.632196 27 6 0 -0.038280 7.064021 12.863132 28 6 0 0.260200 8.402470 13.146044 29 6 0 0.906420 9.198353 12.194108 30 6 0 1.248225 8.654715 10.964881 31 6 0 -0.097570 8.960132 14.422306 32 1 0 4.195799 5.665601 0.400367 33 1 0 6.012102 8.815919 2.438691 34 1 0 0.832051 6.462236 4.716948 35 1 0 -0.482214 10.433463 4.558821 36 1 0 3.700049 8.372131 6.689698 37 1 0 0.432908 4.739073 9.343460 38 1 0 0.080987 5.490711 11.427821 39 1 0 -0.535502 6.451434 13.606576 40 1 0 1.135505 10.233708 12.420184 41 1 0 1.748242 9.261587 10.219613 42 1 0 5.324496 8.148011 4.821147 43 1 0 5.582398 6.391088 4.947684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134858 0.000000 3 F 5.944812 5.280314 0.000000 4 O 2.826527 4.927542 4.195798 0.000000 5 H 3.701280 5.055237 4.279796 0.977938 0.000000 6 N 7.612593 7.013865 3.892646 4.854504 4.166812 7 N 5.593443 5.942239 3.870260 2.772737 1.976626 8 N 5.646333 6.169946 2.860618 2.971604 2.557204 9 N 2.567059 5.629436 5.370505 4.193790 5.144618 10 N 9.353075 11.727035 12.337009 11.738503 12.701718 11 C 6.848461 6.469859 4.318204 4.051462 3.210105 12 C 6.916417 6.805934 2.895576 4.280481 3.815603 13 C 4.689036 6.137253 2.741569 2.421638 2.518334 14 C 3.349418 4.911020 2.961326 1.379283 1.911733 15 C 3.676286 3.695362 2.420390 2.480407 2.912638 16 C 3.535422 2.338431 3.597204 2.803578 3.117887 17 C 4.640562 1.341720 3.985146 4.127920 4.330755 18 C 5.572477 2.407077 3.566865 5.045600 5.289911 19 C 5.773571 3.572267 2.345816 4.840816 5.066473 20 C 5.094718 4.064138 1.349371 3.786446 4.022642 21 C 2.868098 4.864875 3.266478 2.399522 3.204056 22 C 1.743763 5.002248 4.688277 2.898308 3.849887 23 C 1.714104 5.961030 7.070971 4.494006 5.399124 24 C 2.543285 6.134740 6.683567 4.928243 5.885724 25 C 3.989034 7.159537 7.746114 6.384386 7.345325 26 C 4.700846 8.043682 9.080942 7.345636 8.292871 27 C 6.077102 9.128374 10.132428 8.680912 9.635007 28 C 6.764071 9.419078 10.026174 9.153869 10.116781 29 C 6.302147 8.688225 8.843684 8.413762 9.367732 30 C 4.985757 7.541169 7.623086 7.028319 7.981120 31 C 8.197641 10.681193 11.290919 10.584883 11.548036 32 H 7.360801 6.717665 5.275527 4.631334 3.697187 33 H 7.418286 7.314774 2.687967 4.966173 4.656111 34 H 2.936105 2.588813 4.474386 2.435609 2.755839 35 H 6.185881 2.680739 4.498895 6.012697 6.307545 36 H 3.745447 5.610564 3.080388 3.329105 4.065246 37 H 2.444492 6.546524 8.100844 5.261276 6.108598 38 H 4.422119 8.059259 9.409103 7.195761 8.110504 39 H 6.774931 9.895012 11.146127 9.473096 10.414453 40 H 7.129962 9.164692 8.994821 9.036132 9.973205 41 H 4.922910 7.117846 6.701600 6.583955 7.509751 42 H 5.271676 6.514891 2.260438 3.356464 3.553950 43 H 4.716615 6.957897 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142379 0.000000 10 N 15.681865 14.229941 13.668322 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414438 12 C 1.322135 2.198687 1.341038 7.191099 14.596193 13 C 3.609407 2.432116 1.454894 4.900116 12.347557 14 C 4.488322 2.865571 2.438041 3.775602 11.377516 15 C 4.917389 3.695343 3.265283 3.602136 10.981525 16 C 5.557674 4.185535 4.194382 4.011379 11.117187 17 C 6.127739 5.116486 5.115259 4.810208 11.356374 18 C 6.369729 5.772503 5.471317 5.080425 11.223610 19 C 5.583400 5.244812 4.673852 5.042184 11.453380 20 C 4.690086 4.166724 3.464500 4.533732 11.497243 21 C 5.776262 4.323719 3.754439 2.409987 9.955406 22 C 7.085751 5.389729 5.042054 1.300424 8.874953 23 C 9.194682 7.251695 7.177713 2.308152 7.766226 24 C 9.302228 7.562097 7.249996 1.377838 6.863454 25 C 10.629272 8.974492 8.577364 2.459843 5.388396 26 C 11.808558 10.035731 9.744010 3.742480 4.831461 27 C 13.042866 11.337606 10.979389 4.880760 3.508986 28 C 13.214217 11.682645 11.180502 5.072721 2.596002 29 C 12.182214 10.795967 10.189934 4.225596 3.509295 30 C 10.854249 9.421505 8.848592 2.839427 4.832774 31 C 14.575614 13.091302 12.553169 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566368 16.170896 33 H 2.152953 3.226296 2.128883 7.333702 14.511340 34 H 5.897096 4.202783 4.476223 4.100139 11.196759 35 H 7.409087 6.856477 6.551591 5.490697 10.939718 36 H 6.017324 4.869777 4.028284 2.569637 9.721754 37 H 10.054447 8.029110 8.069655 3.351579 7.731183 38 H 11.850249 9.949150 9.792921 4.098162 5.634815 39 H 13.955192 12.178184 11.884982 5.846528 3.488494 40 H 12.501476 11.272633 10.566479 4.859370 3.489095 41 H 10.075248 8.793145 8.119361 2.464884 5.650918 42 H 3.931895 3.305288 2.070069 4.944809 12.131377 43 H 4.146459 2.795829 2.086341 5.124127 12.450977 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633012 4.123483 2.682265 1.560293 0.000000 16 C 5.030235 5.058320 3.891178 2.586488 1.481837 17 C 5.725672 5.740973 4.981282 3.820165 2.454485 18 C 6.271924 5.857485 5.295031 4.365229 2.817961 19 C 5.713429 4.910288 4.480469 3.866198 2.422314 20 C 4.787934 3.853596 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611666 6.176021 3.880864 2.616201 2.672098 23 C 8.507391 8.406299 6.081961 4.784123 4.869903 24 C 8.798354 8.378459 6.035646 4.829423 4.724501 25 C 10.197685 9.648478 7.314638 6.184702 5.966098 26 C 11.283476 10.872609 8.496779 7.330626 7.183754 27 C 12.575693 12.064506 9.701461 8.582098 8.362405 28 C 12.883265 12.165423 9.875670 8.846306 8.508254 29 C 11.955084 11.094514 8.888479 7.933247 7.519079 30 C 10.589735 9.789814 7.559283 6.562004 6.185598 31 C 14.282481 13.504305 11.238010 10.244412 9.870488 32 H 1.080344 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071178 4.444127 34 H 5.140151 5.498982 4.171109 2.766752 2.224460 35 H 7.335192 6.905256 6.325663 5.357362 3.799884 36 H 5.941483 4.880472 2.758626 2.181823 2.210454 37 H 9.280181 9.329316 7.023680 5.723081 5.842969 38 H 11.212136 10.988945 8.597614 7.384291 7.353587 39 H 13.429304 13.006017 10.618714 9.477072 9.300858 40 H 12.384491 11.373792 9.273105 8.416231 7.922906 41 H 9.912771 8.976171 6.844170 5.936580 5.481709 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166771 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734205 4.061910 3.636027 2.650331 22 C 3.089257 4.138369 4.658960 4.589432 3.875579 23 C 4.716446 5.575395 6.319410 6.622361 6.135455 24 C 4.823245 5.569169 6.005661 6.185538 5.771773 25 C 6.079815 6.651025 6.899514 7.103583 6.838612 26 C 7.148229 7.703397 8.065859 8.383571 8.141342 27 C 8.356206 8.808305 9.037705 9.355420 9.204815 28 C 8.637581 8.994339 8.998027 9.221599 9.153052 29 C 7.788329 8.122631 7.979096 8.084415 8.025657 30 C 6.477096 6.911284 6.863625 6.943100 6.785704 31 C 10.003812 10.288818 10.209255 10.437059 10.436857 32 H 5.549820 6.165053 6.837402 6.435407 5.622484 33 H 5.552824 6.155688 6.029556 4.912441 3.901325 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390091 4.380183 3.704265 2.727365 37 H 5.537899 6.339845 7.173455 7.582870 7.140236 38 H 7.196012 7.822459 8.368520 8.753647 8.450865 39 H 9.216528 9.667563 9.969117 10.347024 10.199068 40 H 8.287902 8.536652 8.212619 8.232549 8.247278 41 H 5.932870 6.345717 6.148124 6.087683 5.926971 42 H 4.315276 5.254617 5.273157 4.257595 2.956525 43 H 4.670776 5.865170 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100105 4.722881 3.020652 2.507197 1.401372 27 C 7.285083 5.974879 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207408 4.267471 2.792394 29 C 6.488832 5.518162 4.955093 3.765075 2.422231 30 C 5.126985 4.131842 3.774123 2.485890 1.400732 31 C 8.831637 7.726844 6.621225 5.705453 4.230389 32 H 6.299054 7.326565 9.052297 9.464433 10.893420 33 H 5.004856 6.456659 8.791254 8.601190 9.775382 34 H 2.959508 3.056495 4.259526 4.668603 6.013115 35 H 4.878545 5.282708 6.697717 6.297092 7.005731 36 H 1.085497 2.132420 4.487382 3.914005 4.948101 37 H 4.931590 3.482931 1.080121 2.212839 2.945391 38 H 6.296651 4.842516 2.719418 2.734976 2.162685 39 H 8.230244 6.869654 5.065787 4.654202 3.406304 40 H 6.950423 6.155823 5.898594 4.635086 3.406621 41 H 4.470079 3.733632 4.042119 2.677024 2.147235 42 H 2.751390 4.143559 6.477287 6.201085 7.347402 43 H 3.086803 4.116132 6.092354 6.138929 7.417102 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916730 13.236447 13.617330 12.743338 11.368023 33 H 11.057306 12.179706 12.161526 11.017368 9.768133 34 H 6.935326 8.214618 8.668402 7.962398 6.634518 35 H 8.117134 8.972837 8.855310 7.858206 6.869933 36 H 6.270214 7.334681 7.315592 6.227802 4.936444 37 H 2.909430 4.244466 5.282987 5.313717 4.315784 38 H 1.084509 2.132990 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150310 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611501 9.726661 9.747603 8.659282 7.390413 43 H 8.515203 9.731351 9.979207 9.069518 7.753433 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064674 5.530126 6.128883 0.000000 35 H 9.980330 7.868230 7.020508 4.186041 0.000000 36 H 8.634864 6.864894 4.859383 3.970498 5.126504 37 H 6.625211 9.746626 9.768516 4.953102 7.493751 38 H 4.586470 11.771449 11.271184 6.822300 8.481224 39 H 2.674091 14.050149 13.159922 8.994209 9.885407 40 H 2.674128 13.217753 11.199175 8.582303 8.028571 41 H 4.600057 10.739611 8.883798 6.241402 6.196192 42 H 11.056247 5.194190 2.568073 4.799454 6.245797 43 H 11.341538 4.809062 3.515607 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621933 2.243517 0.000000 39 H 8.334996 4.695120 2.459679 0.000000 40 H 6.548345 6.336472 4.959114 4.301788 0.000000 41 H 4.130494 4.790708 4.296396 4.958222 2.482534 42 H 2.486070 7.483302 8.843290 10.695873 8.924301 43 H 3.240738 6.969164 8.548005 10.602300 9.506779 41 42 43 41 H 0.000000 42 H 6.570623 0.000000 43 H 7.122763 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471617913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000025 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2852 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000127 -0.000000219 -0.000001057 2 9 0.000000165 0.000001558 0.000000074 3 9 0.000000243 0.000001316 0.000000975 4 8 -0.000000052 0.000000812 -0.000000857 5 1 0.000000004 0.000001320 -0.000001019 6 7 0.000000101 0.000002589 0.000000018 7 7 0.000000085 0.000001957 -0.000000638 8 7 0.000000063 0.000001617 -0.000000126 9 7 -0.000000135 -0.000000701 0.000000063 10 7 -0.000000203 -0.000003841 0.000000786 11 6 0.000000137 0.000002601 -0.000000565 12 6 0.000000162 0.000002072 0.000000264 13 6 0.000000082 0.000000964 -0.000000118 14 6 0.000000099 0.000000853 -0.000000339 15 6 0.000000130 0.000000830 0.000000245 16 6 -0.000000018 0.000001075 -0.000000088 17 6 0.000000025 0.000001469 0.000000290 18 6 0.000000265 0.000001338 0.000000973 19 6 0.000000109 0.000001079 0.000001243 20 6 0.000000062 0.000001383 0.000000724 21 6 0.000000032 0.000000266 0.000000054 22 6 -0.000000033 -0.000000229 -0.000000275 23 6 -0.000000127 -0.000000842 -0.000000932 24 6 -0.000000050 -0.000001096 -0.000000503 25 6 -0.000000105 -0.000001695 -0.000000176 26 6 -0.000000200 -0.000002107 -0.000000529 27 6 -0.000000204 -0.000002588 -0.000000309 28 6 -0.000000174 -0.000002768 0.000000399 29 6 -0.000000101 -0.000002448 0.000000794 30 6 -0.000000050 -0.000001845 0.000000474 31 6 -0.000000084 -0.000003434 0.000000402 32 1 0.000000102 0.000002938 -0.000000824 33 1 0.000000181 0.000001926 0.000000674 34 1 0.000000015 0.000001016 -0.000000552 35 1 0.000000191 0.000001185 0.000001240 36 1 0.000000043 0.000000085 0.000000401 37 1 -0.000000174 -0.000001045 -0.000001387 38 1 -0.000000250 -0.000001999 -0.000001044 39 1 -0.000000272 -0.000002984 -0.000000631 40 1 -0.000000023 -0.000002519 0.000001188 41 1 0.000000001 -0.000001521 0.000000777 42 1 0.000000089 0.000000863 0.000000350 43 1 -0.000000001 0.000000769 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003841 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000049 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 44 46 66 70 DE= -5.46D-12 DEPred=-4.52D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 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 1 1 0 1 0 Eigenvalues --- 0.00008 0.00186 0.00271 0.00589 0.00857 Eigenvalues --- 0.00993 0.01321 0.01518 0.01544 0.01769 Eigenvalues --- 0.01809 0.01877 0.01910 0.02015 0.02080 Eigenvalues --- 0.02100 0.02116 0.02145 0.02177 0.02191 Eigenvalues --- 0.02193 0.02206 0.02221 0.02255 0.02358 Eigenvalues --- 0.02430 0.02507 0.02546 0.02599 0.02615 Eigenvalues --- 0.02948 0.03289 0.04241 0.05032 0.05701 Eigenvalues --- 0.05804 0.05952 0.06607 0.06726 0.07437 Eigenvalues --- 0.07822 0.08006 0.09087 0.10207 0.12262 Eigenvalues --- 0.12967 0.13169 0.14618 0.15562 0.15960 Eigenvalues --- 0.15986 0.16004 0.16020 0.16050 0.16077 Eigenvalues --- 0.16224 0.17137 0.18229 0.19273 0.20817 Eigenvalues --- 0.21985 0.22132 0.22787 0.23016 0.23761 Eigenvalues --- 0.23863 0.24323 0.24688 0.24769 0.25094 Eigenvalues --- 0.25696 0.26404 0.26965 0.27678 0.28680 Eigenvalues --- 0.29196 0.29615 0.30733 0.32209 0.32660 Eigenvalues --- 0.33296 0.33758 0.34366 0.34620 0.34976 Eigenvalues --- 0.35066 0.35277 0.35301 0.35427 0.35440 Eigenvalues --- 0.35469 0.35488 0.35588 0.35765 0.35959 Eigenvalues --- 0.36147 0.36526 0.38889 0.40262 0.42142 Eigenvalues --- 0.42578 0.44319 0.45084 0.45885 0.46169 Eigenvalues --- 0.46881 0.47766 0.47972 0.49583 0.50123 Eigenvalues --- 0.51147 0.51250 0.51830 0.52270 0.54300 Eigenvalues --- 0.55244 0.55654 0.56554 0.59069 0.60851 Eigenvalues --- 0.64203 0.68860 1.29974 Eigenvalue 1 is 8.24D-05 Eigenvector: D88 D87 D86 D85 D24 1 0.49202 0.49073 0.47278 0.47150 0.06537 D25 D23 D90 D92 D21 1 0.06463 0.06160 0.05740 0.05612 0.05607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.12375518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15686 0.84314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 -0.00000 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3.06845 D55 -2.48077 -0.00000 -0.00000 0.00000 0.00000 -2.48077 D56 0.52193 0.00000 0.00000 0.00000 0.00000 0.52193 D57 1.23356 0.00000 -0.00000 0.00000 0.00000 1.23356 D58 -2.04692 0.00000 0.00000 0.00000 0.00000 -2.04692 D59 -0.20536 -0.00000 0.00000 -0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 -0.00000 0.00000 -2.55785 D61 2.32220 -0.00000 0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 -0.00000 0.00000 0.00000 3.13424 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00000 -0.00000 -0.00000 -0.02241 D66 2.91692 -0.00000 0.00000 -0.00000 0.00000 2.91692 D67 -2.83271 0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 0.00000 0.00000 0.00000 0.00000 0.51038 D69 0.50699 0.00000 0.00000 0.00000 0.00000 0.50699 D70 -2.43310 0.00000 0.00000 0.00000 0.00000 -2.43310 D71 -0.27126 -0.00000 0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 -0.00000 -0.00000 -0.00000 2.65368 D73 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D91 0.00570 0.00000 -0.00000 -0.00000 -0.00000 0.00570 D92 -3.12914 -0.00000 -0.00000 0.00000 -0.00000 -3.12915 D93 3.13594 -0.00000 -0.00000 0.00000 0.00000 3.13594 D94 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13203 0.00000 0.00000 -0.00000 0.00000 3.13203 D100 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00631 D101 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 -0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.518555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636750 5.304936 7.292578 2 9 0 -1.112300 7.929063 3.839542 3 9 0 3.889970 9.619451 3.879549 4 8 0 3.111840 5.625453 4.902885 5 1 0 3.255922 5.387751 3.965282 6 7 0 5.261714 7.451468 0.951947 7 7 0 4.353217 6.048858 2.459982 8 7 0 4.952824 7.085629 3.083794 9 7 0 2.052625 7.543061 8.479017 10 7 0 -0.385657 9.409259 15.450055 11 6 0 4.561696 6.314285 1.182970 12 6 0 5.485961 7.911037 2.171188 13 6 0 4.938220 7.172730 4.536005 14 6 0 3.537382 6.927694 5.062588 15 6 0 2.418966 8.007011 4.925721 16 6 0 1.062354 7.513032 4.591911 17 6 0 0.117085 8.365660 4.152927 18 6 0 0.347583 9.796782 4.257142 19 6 0 1.635769 10.182304 4.203015 20 6 0 2.660547 9.346070 4.363886 21 6 0 3.072394 7.578958 6.295712 22 6 0 2.291699 6.919485 7.363178 23 6 0 1.000643 5.525906 8.868869 24 6 0 1.320308 6.766174 9.349991 25 6 0 0.952463 7.318226 10.667606 26 6 0 0.309204 6.531053 11.632188 27 6 0 -0.038300 7.064028 12.863123 28 6 0 0.260196 8.402473 13.146041 29 6 0 0.906436 9.198349 12.194112 30 6 0 1.248243 8.654709 10.964887 31 6 0 -0.097576 8.960136 14.422302 32 1 0 4.195797 5.665601 0.400366 33 1 0 6.012097 8.815924 2.438686 34 1 0 0.832054 6.462231 4.716952 35 1 0 -0.482218 10.433456 4.558833 36 1 0 3.700051 8.372133 6.689698 37 1 0 0.432922 4.739068 9.343464 38 1 0 0.080953 5.490722 11.427807 39 1 0 -0.535538 6.451447 13.606560 40 1 0 1.135533 10.233700 12.420193 41 1 0 1.748274 9.261577 10.219625 42 1 0 5.324495 8.148016 4.821143 43 1 0 5.582402 6.391094 4.947680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134859 0.000000 3 F 5.944813 5.280313 0.000000 4 O 2.826527 4.927543 4.195798 0.000000 5 H 3.701280 5.055238 4.279796 0.977938 0.000000 6 N 7.612593 7.013868 3.892645 4.854504 4.166812 7 N 5.593443 5.942241 3.870259 2.772736 1.976625 8 N 5.646333 6.169948 2.860618 2.971604 2.557204 9 N 2.567059 5.629430 5.370507 4.193791 5.144618 10 N 9.353076 11.727021 12.337009 11.738504 12.701718 11 C 6.848460 6.469862 4.318203 4.051462 3.210105 12 C 6.916417 6.805936 2.895576 4.280481 3.815602 13 C 4.689035 6.137254 2.741570 2.421638 2.518334 14 C 3.349418 4.911020 2.961327 1.379283 1.911733 15 C 3.676287 3.695362 2.420390 2.480407 2.912638 16 C 3.535423 2.338431 3.597204 2.803579 3.117888 17 C 4.640563 1.341720 3.985146 4.127921 4.330756 18 C 5.572477 2.407077 3.566865 5.045601 5.289912 19 C 5.773571 3.572267 2.345816 4.840816 5.066473 20 C 5.094718 4.064138 1.349371 3.786446 4.022642 21 C 2.868098 4.864875 3.266480 2.399522 3.204057 22 C 1.743763 5.002246 4.688278 2.898308 3.849887 23 C 1.714104 5.961026 7.070972 4.494006 5.399124 24 C 2.543285 6.134732 6.683569 4.928243 5.885724 25 C 3.989034 7.159527 7.746115 6.384386 7.345325 26 C 4.700846 8.043658 9.080942 7.345638 8.292873 27 C 6.077102 9.128350 10.132428 8.680914 9.635008 28 C 6.764072 9.419066 10.026174 9.153870 10.116781 29 C 6.302147 8.688223 8.843685 8.413762 9.367731 30 C 4.985757 7.541171 7.623088 7.028318 7.981119 31 C 8.197642 10.681179 11.290919 10.584883 11.548036 32 H 7.360801 6.717669 5.275525 4.631334 3.697187 33 H 7.418286 7.314776 2.687967 4.966173 4.656110 34 H 2.936106 2.588813 4.474386 2.435610 2.755840 35 H 6.185879 2.680740 4.498896 6.012697 6.307546 36 H 3.745447 5.610563 3.080391 3.329105 4.065246 37 H 2.444492 6.546521 8.100845 5.261275 6.108597 38 H 4.422119 8.059226 9.409103 7.195765 8.110506 39 H 6.774931 9.894981 11.146126 9.473098 10.414455 40 H 7.129963 9.164698 8.994823 9.036130 9.973204 41 H 4.922911 7.117860 6.701604 6.583953 7.509749 42 H 5.271675 6.514891 2.260439 3.356464 3.553950 43 H 4.716614 6.957898 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614693 6.142380 0.000000 10 N 15.681865 14.229941 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414438 12 C 1.322135 2.198687 1.341038 7.191100 14.596194 13 C 3.609407 2.432116 1.454894 4.900117 12.347559 14 C 4.488322 2.865571 2.438041 3.775602 11.377516 15 C 4.917390 3.695343 3.265283 3.602134 10.981522 16 C 5.557675 4.185536 4.194383 4.011375 11.117180 17 C 6.127742 5.116488 5.115261 4.810202 11.356362 18 C 6.369732 5.772506 5.471319 5.080419 11.223597 19 C 5.583402 5.244813 4.673853 5.042179 11.453370 20 C 4.690087 4.166724 3.464500 4.533730 11.497238 21 C 5.776262 4.323719 3.754439 2.409987 9.955406 22 C 7.085751 5.389729 5.042054 1.300424 8.874953 23 C 9.194682 7.251694 7.177713 2.308152 7.766226 24 C 9.302228 7.562097 7.249996 1.377838 6.863454 25 C 10.629272 8.974492 8.577365 2.459843 5.388396 26 C 11.808559 10.035732 9.744014 3.742481 4.831461 27 C 13.042867 11.337607 10.979392 4.880760 3.508986 28 C 13.214217 11.682645 11.180503 5.072721 2.596002 29 C 12.182213 10.795966 10.189933 4.225596 3.509295 30 C 10.854249 9.421504 8.848591 2.839426 4.832774 31 C 14.575614 13.091302 12.553170 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170895 33 H 2.152953 3.226296 2.128883 7.333703 14.511342 34 H 5.897096 4.202783 4.476224 4.100137 11.196754 35 H 7.409091 6.856480 6.551593 5.490688 10.939700 36 H 6.017325 4.869777 4.028284 2.569638 9.721754 37 H 10.054447 8.029109 8.069655 3.351579 7.731185 38 H 11.850251 9.949153 9.792926 4.098164 5.634815 39 H 13.955193 12.178186 11.884987 5.846529 3.488494 40 H 12.501474 11.272631 10.566476 4.859369 3.489095 41 H 10.075247 8.793142 8.119357 2.464882 5.650918 42 H 3.931895 3.305288 2.070069 4.944811 12.131379 43 H 4.146459 2.795830 2.086341 5.124129 12.450981 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622723 1.516470 0.000000 15 C 4.633012 4.123484 2.682264 1.560292 0.000000 16 C 5.030236 5.058321 3.891178 2.586488 1.481837 17 C 5.725675 5.740975 4.981282 3.820165 2.454485 18 C 6.271927 5.857487 5.295031 4.365229 2.817961 19 C 5.713431 4.910290 4.480469 3.866198 2.422313 20 C 4.787935 3.853597 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611666 6.176021 3.880865 2.616201 2.672097 23 C 8.507391 8.406299 6.081962 4.784123 4.869902 24 C 8.798354 8.378460 6.035647 4.829423 4.724499 25 C 10.197685 9.648479 7.314640 6.184703 5.966096 26 C 11.283477 10.872612 8.496785 7.330628 7.183749 27 C 12.575693 12.064508 9.701467 8.582100 8.362399 28 C 12.883265 12.165423 9.875672 8.846306 8.508251 29 C 11.955083 11.094513 8.888477 7.933246 7.519079 30 C 10.589734 9.789813 7.559280 6.562003 6.185599 31 C 14.282481 13.504306 11.238012 10.244412 9.870485 32 H 1.080344 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071178 4.444128 34 H 5.140151 5.498982 4.171109 2.766752 2.224460 35 H 7.335196 6.905259 6.325663 5.357362 3.799883 36 H 5.941483 4.880473 2.758627 2.181823 2.210454 37 H 9.280181 9.329316 7.023680 5.723081 5.842968 38 H 11.212137 10.988950 8.597623 7.384294 7.353580 39 H 13.429304 13.006021 10.618721 9.477075 9.300852 40 H 12.384490 11.373790 9.273100 8.416229 7.922907 41 H 9.912770 8.976168 6.844163 5.936577 5.481713 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636026 2.650331 22 C 3.089256 4.138367 4.658957 4.589429 3.875579 23 C 4.716444 5.575392 6.319406 6.622359 6.135455 24 C 4.823241 5.569163 6.005655 6.185534 5.771771 25 C 6.079810 6.651016 6.899505 7.103576 6.838609 26 C 7.148217 7.703379 8.065839 8.383557 8.141335 27 C 8.356194 8.808286 9.037685 9.355406 9.204809 28 C 8.637575 8.994328 8.998014 9.221590 9.153049 29 C 7.788329 8.122629 7.979093 8.084413 8.025656 30 C 6.477098 6.911286 6.863626 6.943100 6.785705 31 C 10.003805 10.288807 10.209242 10.437050 10.436853 32 H 5.549821 6.165056 6.837406 6.435409 5.622485 33 H 5.552825 6.155690 6.029559 4.912443 3.901325 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390091 4.380182 3.704264 2.727365 37 H 5.537898 6.339842 7.173453 7.582868 7.140236 38 H 7.195996 7.822433 8.368493 8.753629 8.450857 39 H 9.216513 9.667539 9.969092 10.347006 10.199059 40 H 8.287906 8.536657 8.212623 8.232552 8.247281 41 H 5.932879 6.345729 6.148136 6.087692 5.926976 42 H 4.315275 5.254617 5.273156 4.257594 2.956524 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539722 1.475188 0.000000 26 C 6.100106 4.722882 3.020652 2.507197 1.401372 27 C 7.285084 5.974880 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207408 4.267471 2.792395 29 C 6.488830 5.518161 4.955094 3.765075 2.422231 30 C 5.126983 4.131842 3.774124 2.485890 1.400732 31 C 8.831637 7.726844 6.621226 5.705453 4.230389 32 H 6.299054 7.326565 9.052297 9.464433 10.893420 33 H 5.004857 6.456660 8.791254 8.601191 9.775383 34 H 2.959508 3.056494 4.259524 4.668600 6.013111 35 H 4.878542 5.282704 6.697712 6.297083 7.005718 36 H 1.085497 2.132420 4.487383 3.914006 4.948102 37 H 4.931590 3.482931 1.080121 2.212839 2.945392 38 H 6.296653 4.842517 2.719417 2.734977 2.162685 39 H 8.230246 6.869655 5.065787 4.654202 3.406304 40 H 6.950421 6.155822 5.898595 4.635086 3.406621 41 H 4.470077 3.733630 4.042120 2.677024 2.147235 42 H 2.751390 4.143559 6.477288 6.201086 7.347404 43 H 3.086803 4.116133 6.092355 6.138931 7.417105 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916729 13.236445 13.617329 12.743338 11.368023 33 H 11.057310 12.179710 12.161528 11.017367 9.768132 34 H 6.935315 8.214607 8.668397 7.962399 6.634521 35 H 8.117109 8.972811 8.855293 7.858202 6.869932 36 H 6.270218 7.334684 7.315592 6.227800 4.936442 37 H 2.909429 4.244466 5.282988 5.313719 4.315786 38 H 1.084509 2.132990 3.385669 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611507 9.726667 9.747605 8.659280 7.390410 43 H 8.515213 9.731360 9.979210 9.069516 7.753429 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064668 5.530127 6.128883 0.000000 35 H 9.980313 7.868234 7.020510 4.186041 0.000000 36 H 8.634864 6.864894 4.859384 3.970498 5.126501 37 H 6.625212 9.746625 9.768516 4.953101 7.493746 38 H 4.586470 11.771448 11.271190 6.822284 8.481190 39 H 2.674091 14.050148 13.159927 8.994196 9.885373 40 H 2.674128 13.217753 11.199172 8.582308 8.028575 41 H 4.600057 10.739611 8.883794 6.241411 6.196205 42 H 11.056249 5.194190 2.568073 4.799454 6.245796 43 H 11.341542 4.809062 3.515607 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621939 2.243513 0.000000 39 H 8.335000 4.695120 2.459679 0.000000 40 H 6.548340 6.336475 4.959114 4.301788 0.000000 41 H 4.130488 4.790710 4.296396 4.958222 2.482534 42 H 2.486070 7.483302 8.843300 10.695882 8.924295 43 H 3.240738 6.969164 8.548020 10.602312 9.506772 41 42 43 41 H 0.000000 42 H 6.570615 0.000000 43 H 7.122753 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276215 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472949690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000018 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3278 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000111 -0.000000120 -0.000001067 2 9 0.000000052 0.000001528 0.000000036 3 9 0.000000138 0.000001325 0.000001018 4 8 -0.000000028 0.000000854 -0.000000896 5 1 -0.000000006 0.000001312 -0.000000971 6 7 0.000000159 0.000002607 -0.000000023 7 7 0.000000069 0.000001984 -0.000000624 8 7 0.000000072 0.000001629 -0.000000183 9 7 -0.000000041 -0.000000721 -0.000000024 10 7 -0.000000161 -0.000003857 0.000000764 11 6 0.000000135 0.000002566 -0.000000530 12 6 0.000000135 0.000002065 0.000000310 13 6 0.000000042 0.000000993 -0.000000088 14 6 0.000000064 0.000000853 -0.000000258 15 6 0.000000007 0.000000935 0.000000141 16 6 0.000000079 0.000001103 -0.000000038 17 6 0.000000171 0.000001415 0.000000342 18 6 0.000000109 0.000001238 0.000000952 19 6 0.000000234 0.000001340 0.000001193 20 6 0.000000178 0.000001090 0.000000804 21 6 0.000000045 0.000000216 0.000000088 22 6 -0.000000017 -0.000000231 -0.000000358 23 6 -0.000000161 -0.000000873 -0.000000974 24 6 -0.000000083 -0.000001094 -0.000000400 25 6 -0.000000127 -0.000001676 -0.000000148 26 6 -0.000000135 -0.000002125 -0.000000546 27 6 -0.000000164 -0.000002713 -0.000000291 28 6 -0.000000136 -0.000002827 0.000000289 29 6 -0.000000104 -0.000002346 0.000000691 30 6 -0.000000112 -0.000001857 0.000000426 31 6 -0.000000182 -0.000003339 0.000000629 32 1 0.000000109 0.000002933 -0.000000827 33 1 0.000000181 0.000001911 0.000000673 34 1 0.000000017 0.000001084 -0.000000563 35 1 0.000000181 0.000001206 0.000001218 36 1 0.000000023 0.000000047 0.000000382 37 1 -0.000000190 -0.000001058 -0.000001374 38 1 -0.000000190 -0.000002008 -0.000001014 39 1 -0.000000209 -0.000003000 -0.000000587 40 1 -0.000000080 -0.000002492 0.000001181 41 1 -0.000000061 -0.000001498 0.000000757 42 1 0.000000086 0.000000834 0.000000343 43 1 0.000000010 0.000000769 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000046 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 23 24 25 26 27 28 29 30 43 44 46 66 71 DE= 1.77D-11 DEPred=-1.52D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00000 0.00120 0.00257 0.00474 0.00646 Eigenvalues --- 0.00882 0.01164 0.01556 0.01593 0.01711 Eigenvalues --- 0.01797 0.01864 0.01882 0.02015 0.02075 Eigenvalues --- 0.02083 0.02101 0.02145 0.02164 0.02181 Eigenvalues --- 0.02193 0.02205 0.02220 0.02242 0.02333 Eigenvalues --- 0.02425 0.02474 0.02514 0.02583 0.02611 Eigenvalues --- 0.02912 0.03415 0.04439 0.05200 0.05525 Eigenvalues --- 0.05858 0.05916 0.06707 0.06767 0.07390 Eigenvalues --- 0.07673 0.07857 0.08984 0.09774 0.11816 Eigenvalues --- 0.12171 0.13042 0.14613 0.15420 0.15905 Eigenvalues --- 0.15979 0.15988 0.16005 0.16046 0.16064 Eigenvalues --- 0.16171 0.17180 0.18304 0.19325 0.20441 Eigenvalues --- 0.21660 0.21941 0.22556 0.22820 0.23659 Eigenvalues --- 0.23902 0.24250 0.24473 0.24734 0.25009 Eigenvalues --- 0.25671 0.25783 0.27102 0.27459 0.28705 Eigenvalues --- 0.28929 0.29549 0.30456 0.32107 0.32662 Eigenvalues --- 0.32943 0.33338 0.34265 0.34673 0.34956 Eigenvalues --- 0.35008 0.35257 0.35286 0.35421 0.35424 Eigenvalues --- 0.35447 0.35490 0.35579 0.35788 0.35949 Eigenvalues --- 0.36144 0.36314 0.38931 0.40195 0.42209 Eigenvalues --- 0.42580 0.43881 0.45155 0.45846 0.46298 Eigenvalues --- 0.46580 0.47556 0.47831 0.49382 0.50133 Eigenvalues --- 0.50903 0.51438 0.51890 0.52317 0.54279 Eigenvalues --- 0.54906 0.56553 0.57234 0.58992 0.61088 Eigenvalues --- 0.64258 0.70434 1.29598 Eigenvalue 1 is 9.89D-07 Eigenvector: D87 D88 D85 D86 D77 1 0.44663 0.43361 0.42827 0.41524 -0.16570 D75 D78 D76 D79 D80 1 -0.16522 -0.14406 -0.14358 -0.13751 -0.11587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.80366230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48856 0.51144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 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1.97942 A22 2.00622 0.00000 -0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 -0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A26 2.03240 0.00000 -0.00000 0.00000 0.00000 2.03240 A27 2.14727 -0.00000 -0.00000 -0.00000 -0.00000 2.14727 A28 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A30 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 0.00000 0.00000 2.08532 A33 2.09756 0.00000 -0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 0.00000 0.00000 2.07431 A36 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A37 2.01644 -0.00000 0.00000 0.00000 0.00000 2.01644 A38 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 A39 2.18132 -0.00000 -0.00000 -0.00000 -0.00000 2.18132 A40 2.15505 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0.00000 -0.00000 2.11653 A59 2.08744 0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10658 0.00000 -0.00000 0.00000 -0.00000 2.10658 A62 2.10102 0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07556 -0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 0.00000 0.00000 2.08714 A65 2.10237 0.00000 -0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 -0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 0.00000 0.00000 2.08741 A71 2.09320 0.00000 0.00000 -0.00000 0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A77 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0.00000 0.00000 0.00000 -0.86528 D37 2.91711 -0.00000 0.00000 0.00000 0.00000 2.91711 D38 1.61312 0.00000 0.00000 0.00000 0.00000 1.61313 D39 -0.04034 -0.00000 -0.00000 -0.00000 -0.00000 -0.04034 D40 -2.56039 -0.00000 -0.00000 -0.00000 -0.00000 -2.56039 D41 2.45140 -0.00000 -0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 -0.00000 -0.00000 -0.00000 -0.00000 -0.06865 D43 0.07408 0.00000 0.00000 -0.00000 0.00000 0.07408 D44 2.66883 0.00000 0.00000 0.00000 0.00000 2.66883 D45 -2.39645 0.00000 0.00000 -0.00000 0.00000 -2.39645 D46 0.19831 0.00000 0.00000 0.00000 0.00000 0.19831 D47 -2.87198 0.00000 0.00000 0.00000 0.00000 -2.87198 D48 0.28457 0.00000 0.00000 0.00000 0.00000 0.28457 D49 -0.28301 0.00000 0.00000 0.00000 0.00000 -0.28301 D50 2.87355 0.00000 0.00000 0.00000 0.00000 2.87355 D51 2.29676 0.00000 0.00000 0.00000 0.00000 2.29677 D52 -0.82987 0.00000 0.00000 0.00000 0.00000 -0.82987 D53 0.06575 0.00000 -0.00000 -0.00000 -0.00000 0.06574 D54 3.06845 0.00000 -0.00000 -0.00000 -0.00000 3.06845 D55 -2.48077 -0.00000 -0.00000 -0.00000 -0.00000 -2.48077 D56 0.52193 0.00000 -0.00000 -0.00000 -0.00000 0.52193 D57 1.23356 -0.00000 -0.00000 -0.00000 -0.00000 1.23356 D58 -2.04692 -0.00000 -0.00000 -0.00000 -0.00000 -2.04692 D59 -0.20536 0.00000 -0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 0.00000 -0.00000 0.00000 -0.00000 -2.55785 D61 2.32220 0.00000 0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 0.00000 0.00000 0.00000 -0.03029 D63 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02241 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 0.00000 -0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 0.00000 -0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 0.00000 -0.00000 -0.00000 -0.00000 0.51038 D69 0.50699 -0.00000 -0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 -0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 0.00000 0.00000 0.00000 -0.27126 D72 2.65368 0.00000 0.00000 0.00000 0.00000 2.65368 D73 2.74442 0.00000 0.00000 0.00000 0.00000 2.74442 D74 -0.25261 -0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11641 0.00000 -0.00000 0.00000 0.00000 -0.11641 D76 3.01200 -0.00000 -0.00000 0.00000 0.00000 3.01200 D77 1.20290 0.00000 -0.00000 0.00000 0.00000 1.20290 D78 -1.95187 -0.00000 -0.00000 0.00000 0.00000 -1.95187 D79 -2.73322 0.00000 -0.00000 0.00000 0.00000 -2.73322 D80 0.39519 0.00000 -0.00000 0.00000 0.00000 0.39519 D81 0.00874 -0.00000 0.00000 -0.00000 0.00000 0.00874 D82 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D84 0.00443 0.00000 0.00000 0.00000 0.00000 0.00443 D85 -3.04499 0.00000 0.00001 0.00000 0.00001 -3.04498 D86 0.09782 0.00000 0.00001 0.00000 0.00001 0.09783 D87 0.10353 0.00000 0.00001 0.00000 0.00001 0.10354 D88 -3.03684 0.00000 0.00001 0.00000 0.00001 -3.03683 D89 -3.13468 -0.00000 0.00000 0.00000 0.00000 -3.13468 D90 0.01366 0.00000 0.00000 0.00000 0.00000 0.01366 D91 0.00570 -0.00000 0.00000 0.00000 0.00000 0.00570 D92 -3.12915 0.00000 0.00000 -0.00000 0.00000 -3.12914 D93 3.13594 0.00000 -0.00000 -0.00000 -0.00000 3.13594 D94 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D95 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D96 3.13836 0.00000 -0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13203 -0.00000 -0.00000 0.00000 -0.00000 3.13203 D100 -0.00631 -0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 -0.00000 -0.00000 0.00000 -0.00000 3.13719 D104 -0.00256 -0.00000 -0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.681980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636753 5.304934 7.292580 2 9 0 -1.112295 7.929069 3.839541 3 9 0 3.889978 9.619449 3.879557 4 8 0 3.111839 5.625451 4.902886 5 1 0 3.255918 5.387751 3.965281 6 7 0 5.261703 7.451472 0.951946 7 7 0 4.353211 6.048859 2.459980 8 7 0 4.952823 7.085627 3.083793 9 7 0 2.052627 7.543059 8.479019 10 7 0 -0.385667 9.409261 15.450051 11 6 0 4.561685 6.314290 1.182968 12 6 0 5.485957 7.911037 2.171188 13 6 0 4.938222 7.172725 4.536005 14 6 0 3.537384 6.927691 5.062589 15 6 0 2.418970 8.007011 4.925724 16 6 0 1.062357 7.513034 4.591914 17 6 0 0.117090 8.365664 4.152927 18 6 0 0.347591 9.796785 4.257141 19 6 0 1.635778 10.182306 4.203016 20 6 0 2.660554 9.346069 4.363890 21 6 0 3.072398 7.578955 6.295714 22 6 0 2.291703 6.919483 7.363179 23 6 0 1.000645 5.525904 8.868870 24 6 0 1.320310 6.766173 9.349992 25 6 0 0.952464 7.318225 10.667606 26 6 0 0.309216 6.531049 11.632193 27 6 0 -0.038291 7.064025 12.863127 28 6 0 0.260192 8.402474 13.146039 29 6 0 0.906421 9.198354 12.194106 30 6 0 1.248230 8.654713 10.964881 31 6 0 -0.097583 8.960138 14.422298 32 1 0 4.195780 5.665610 0.400363 33 1 0 6.012096 8.815921 2.438686 34 1 0 0.832054 6.462235 4.716955 35 1 0 -0.482210 10.433462 4.558829 36 1 0 3.700056 8.372129 6.689699 37 1 0 0.432922 4.739067 9.343464 38 1 0 0.080976 5.490714 11.427816 39 1 0 -0.535520 6.451441 13.606567 40 1 0 1.135508 10.233707 12.420183 41 1 0 1.748254 9.261583 10.219616 42 1 0 5.324501 8.148009 4.821143 43 1 0 5.582402 6.391085 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944812 5.280315 0.000000 4 O 2.826526 4.927542 4.195798 0.000000 5 H 3.701280 5.055234 4.279796 0.977938 0.000000 6 N 7.612590 7.013855 3.892642 4.854502 4.166811 7 N 5.593441 5.942233 3.870258 2.772736 1.976625 8 N 5.646332 6.169943 2.860618 2.971604 2.557203 9 N 2.567059 5.629431 5.370503 4.193790 5.144617 10 N 9.353075 11.727016 12.337004 11.738504 12.701717 11 C 6.848458 6.469848 4.318201 4.051461 3.210104 12 C 6.916415 6.805928 2.895573 4.280480 3.815602 13 C 4.689035 6.137253 2.741569 2.421638 2.518334 14 C 3.349418 4.911020 2.961325 1.379283 1.911733 15 C 3.676287 3.695362 2.420390 2.480407 2.912637 16 C 3.535425 2.338431 3.597205 2.803578 3.117885 17 C 4.640567 1.341720 3.985147 4.127920 4.330753 18 C 5.572482 2.407077 3.566865 5.045600 5.289909 19 C 5.773574 3.572267 2.345816 4.840816 5.066471 20 C 5.094719 4.064138 1.349370 3.786446 4.022640 21 C 2.868098 4.864876 3.266477 2.399522 3.204056 22 C 1.743763 5.002249 4.688276 2.898308 3.849887 23 C 1.714104 5.961030 7.070970 4.494006 5.399123 24 C 2.543285 6.134734 6.683565 4.928243 5.885723 25 C 3.989034 7.159528 7.746111 6.384386 7.345324 26 C 4.700846 8.043667 9.080939 7.345637 8.292872 27 C 6.077102 9.128356 10.132424 8.680913 9.635007 28 C 6.764071 9.419063 10.026169 9.153870 10.116781 29 C 6.302147 8.688213 8.843679 8.413762 9.367731 30 C 4.985756 7.541162 7.623082 7.028318 7.981119 31 C 8.197641 10.681175 11.290914 10.584883 11.548036 32 H 7.360799 6.717652 5.275524 4.631333 3.697186 33 H 7.418284 7.314769 2.687964 4.966172 4.656110 34 H 2.936107 2.588813 4.474387 2.435610 2.755839 35 H 6.185887 2.680740 4.498895 6.012697 6.307543 36 H 3.745447 5.610564 3.080386 3.329105 4.065247 37 H 2.444492 6.546524 8.100843 5.261275 6.108597 38 H 4.422119 8.059243 9.409101 7.195763 8.110505 39 H 6.774931 9.894992 11.146122 9.473097 10.414454 40 H 7.129962 9.164682 8.994816 9.036131 9.973204 41 H 4.922910 7.117843 6.701597 6.583953 7.509749 42 H 5.271675 6.514892 2.260437 3.356464 3.553950 43 H 4.716613 6.957896 3.798356 2.586867 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614692 6.142380 0.000000 10 N 15.681862 14.229941 13.668324 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414435 12 C 1.322135 2.198687 1.341038 7.191098 14.596193 13 C 3.609407 2.432116 1.454894 4.900119 12.347562 14 C 4.488319 2.865570 2.438041 3.775602 11.377517 15 C 4.917384 3.695341 3.265282 3.602133 10.981519 16 C 5.557668 4.185531 4.194381 4.011374 11.117176 17 C 6.127730 5.116481 5.115257 4.810203 11.356358 18 C 6.369718 5.772498 5.471315 5.080421 11.223595 19 C 5.583390 5.244807 4.673849 5.042180 11.453368 20 C 4.690079 4.166721 3.464498 4.533729 11.497235 21 C 5.776260 4.323718 3.754439 2.409987 9.955406 22 C 7.085749 5.389728 5.042054 1.300424 8.874953 23 C 9.194680 7.251693 7.177713 2.308152 7.766226 24 C 9.302225 7.562096 7.249996 1.377838 6.863454 25 C 10.629269 8.974491 8.577365 2.459843 5.388396 26 C 11.808556 10.035731 9.744013 3.742480 4.831460 27 C 13.042863 11.337606 10.979392 4.880760 3.508986 28 C 13.214213 11.682644 11.180504 5.072721 2.596002 29 C 12.182210 10.795966 10.189935 4.225596 3.509295 30 C 10.854245 9.421504 8.848592 2.839427 4.832774 31 C 14.575611 13.091301 12.553170 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170890 33 H 2.152953 3.226297 2.128883 7.333702 14.511342 34 H 5.897091 4.202781 4.476223 4.100134 11.196747 35 H 7.409076 6.856472 6.551588 5.490693 10.939700 36 H 6.017322 4.869777 4.028284 2.569638 9.721756 37 H 10.054445 8.029108 8.069655 3.351579 7.731184 38 H 11.850248 9.949151 9.792924 4.098163 5.634815 39 H 13.955189 12.178184 11.884985 5.846528 3.488493 40 H 12.501471 11.272631 10.566478 4.859369 3.489096 41 H 10.075244 8.793142 8.119360 2.464883 5.650919 42 H 3.931894 3.305288 2.070069 4.944813 12.131383 43 H 4.146461 2.795830 2.086341 5.124132 12.450987 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059176 3.622721 1.516470 0.000000 15 C 4.633007 4.123480 2.682265 1.560293 0.000000 16 C 5.030228 5.058316 3.891178 2.586488 1.481837 17 C 5.725663 5.740967 4.981281 3.820165 2.454485 18 C 6.271914 5.857478 5.295031 4.365229 2.817961 19 C 5.713420 4.910282 4.480469 3.866198 2.422314 20 C 4.787928 3.853591 3.152907 2.665626 1.472106 21 C 5.473347 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880865 2.616201 2.672097 23 C 8.507389 8.406298 6.081962 4.784123 4.869902 24 C 8.798352 8.378458 6.035648 4.829423 4.724498 25 C 10.197682 9.648477 7.314641 6.184703 5.966094 26 C 11.283474 10.872609 8.496784 7.330627 7.183749 27 C 12.575690 12.064506 9.701467 8.582099 8.362399 28 C 12.883262 12.165422 9.875674 8.846307 8.508249 29 C 11.955080 11.094513 8.888482 7.933247 7.519074 30 C 10.589731 9.789813 7.559285 6.562003 6.185594 31 C 14.282478 13.504305 11.238015 10.244412 9.870482 32 H 1.080344 3.137247 4.463871 4.874698 5.396119 33 H 3.152567 1.080367 2.872637 4.071177 4.444125 34 H 5.140146 5.498979 4.171110 2.766753 2.224460 35 H 7.335182 6.905250 6.325663 5.357363 3.799884 36 H 5.941481 4.880471 2.758628 2.181823 2.210453 37 H 9.280178 9.329314 7.023680 5.723081 5.842968 38 H 11.212134 10.988947 8.597620 7.384293 7.353582 39 H 13.429301 13.006018 10.618720 9.477074 9.300852 40 H 12.384487 11.373790 9.273107 8.416230 7.922901 41 H 9.912766 8.976168 6.844170 5.936579 5.481706 42 H 4.144965 2.665424 1.087058 2.177443 2.910830 43 H 3.901384 3.166772 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635820 3.734205 4.061911 3.636028 2.650331 22 C 3.089257 4.138369 4.658961 4.589432 3.875579 23 C 4.716445 5.575395 6.319411 6.622361 6.135455 24 C 4.823241 5.569165 6.005658 6.185535 5.771770 25 C 6.079808 6.651016 6.899507 7.103576 6.838608 26 C 7.148220 7.703385 8.065848 8.383562 8.141336 27 C 8.356195 8.808291 9.037692 9.355410 9.204809 28 C 8.637571 8.994326 8.998014 9.221589 9.153046 29 C 7.788321 8.122621 7.979086 8.084407 8.025651 30 C 6.477090 6.911277 6.863619 6.943094 6.785699 31 C 10.003801 10.288803 10.209240 10.437048 10.436850 32 H 5.549812 6.165042 6.837390 6.435396 5.622477 33 H 5.552821 6.155684 6.029552 4.912436 3.901321 34 H 1.082984 2.110058 3.400788 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390091 4.380184 3.704265 2.727364 37 H 5.537898 6.339845 7.173457 7.582870 7.140236 38 H 7.196002 7.822446 8.368507 8.753638 8.450860 39 H 9.216516 9.667547 9.969102 10.347012 10.199061 40 H 8.287895 8.536643 8.212610 8.232541 8.247273 41 H 5.932867 6.345713 6.148122 6.087680 5.926968 42 H 4.315277 5.254618 5.273158 4.257596 2.956526 43 H 4.670776 5.865170 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100105 4.722882 3.020652 2.507197 1.401372 27 C 7.285083 5.974879 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207408 4.267471 2.792395 29 C 6.488831 5.518162 4.955094 3.765075 2.422231 30 C 5.126984 4.131842 3.774123 2.485890 1.400732 31 C 8.831637 7.726844 6.621226 5.705453 4.230389 32 H 6.299051 7.326562 9.052294 9.464429 10.893416 33 H 5.004856 6.456659 8.791253 8.601190 9.775382 34 H 2.959507 3.056493 4.259523 4.668597 6.013107 35 H 4.878546 5.282710 6.697719 6.297089 7.005723 36 H 1.085497 2.132420 4.487383 3.914006 4.948103 37 H 4.931590 3.482931 1.080121 2.212839 2.945391 38 H 6.296652 4.842516 2.719418 2.734977 2.162685 39 H 8.230245 6.869654 5.065787 4.654202 3.406304 40 H 6.950422 6.155823 5.898594 4.635086 3.406621 41 H 4.470078 3.733631 4.042120 2.677024 2.147235 42 H 2.751391 4.143560 6.477288 6.201088 7.347406 43 H 3.086804 4.116134 6.092356 6.138933 7.417109 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916726 13.236442 13.617325 12.743333 11.368018 33 H 11.057308 12.179708 12.161528 11.017367 9.768133 34 H 6.935316 8.214606 8.668391 7.962390 6.634511 35 H 8.117121 8.972822 8.855295 7.858196 6.869926 36 H 6.270217 7.334683 7.315594 6.227803 4.936445 37 H 2.909430 4.244466 5.282988 5.313718 4.315785 38 H 1.084509 2.132990 3.385669 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147392 1.083391 42 H 8.611507 9.726667 9.747609 8.659286 7.390416 43 H 8.515212 9.731360 9.979215 9.069525 7.753438 31 32 33 34 35 31 C 0.000000 32 H 15.030022 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064662 5.530121 6.128882 0.000000 35 H 9.980313 7.868217 7.020503 4.186041 0.000000 36 H 8.634866 6.864892 4.859382 3.970498 5.126505 37 H 6.625212 9.746622 9.768515 4.953100 7.493753 38 H 4.586470 11.771445 11.271187 6.822289 8.481210 39 H 2.674091 14.050145 13.159925 8.994197 9.885388 40 H 2.674128 13.217747 11.199174 8.582296 8.028561 41 H 4.600057 10.739606 8.883796 6.241398 6.196191 42 H 11.056253 5.194190 2.568072 4.799455 6.245798 43 H 11.341548 4.809064 3.515608 4.756480 7.298735 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621937 2.243516 0.000000 39 H 8.334999 4.695120 2.459679 0.000000 40 H 6.548344 6.336473 4.959114 4.301788 0.000000 41 H 4.130493 4.790709 4.296396 4.958222 2.482534 42 H 2.486072 7.483303 8.843297 10.695881 8.924304 43 H 3.240741 6.969164 8.548015 10.602311 9.506784 41 42 43 41 H 0.000000 42 H 6.570624 0.000000 43 H 7.122765 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637681 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475981338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1324 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000129 -0.000000208 -0.000001065 2 9 0.000000110 0.000001562 0.000000088 3 9 0.000000151 0.000001342 0.000000965 4 8 -0.000000005 0.000000935 -0.000000958 5 1 -0.000000001 0.000001333 -0.000000880 6 7 0.000000273 0.000002705 -0.000000053 7 7 0.000000057 0.000001945 -0.000000674 8 7 0.000000044 0.000001733 -0.000000184 9 7 -0.000000010 -0.000000711 -0.000000035 10 7 -0.000000155 -0.000003796 0.000000834 11 6 0.000000117 0.000002516 -0.000000404 12 6 0.000000124 0.000002005 0.000000172 13 6 0.000000068 0.000001009 -0.000000112 14 6 -0.000000099 0.000000628 -0.000000187 15 6 0.000000203 0.000000977 0.000000179 16 6 0.000000036 0.000001165 -0.000000078 17 6 0.000000104 0.000001236 0.000000258 18 6 0.000000154 0.000001372 0.000000997 19 6 0.000000205 0.000001358 0.000001114 20 6 0.000000078 0.000001048 0.000000913 21 6 0.000000052 0.000000264 -0.000000033 22 6 -0.000000063 -0.000000164 -0.000000303 23 6 -0.000000124 -0.000000864 -0.000001041 24 6 -0.000000134 -0.000001094 -0.000000366 25 6 -0.000000121 -0.000001698 -0.000000171 26 6 -0.000000215 -0.000002134 -0.000000579 27 6 -0.000000231 -0.000002615 -0.000000236 28 6 -0.000000137 -0.000002787 0.000000334 29 6 -0.000000061 -0.000002364 0.000000746 30 6 -0.000000043 -0.000001818 0.000000495 31 6 -0.000000167 -0.000003496 0.000000438 32 1 0.000000130 0.000002924 -0.000000814 33 1 0.000000160 0.000001893 0.000000701 34 1 0.000000038 0.000001079 -0.000000583 35 1 0.000000178 0.000001168 0.000001265 36 1 0.000000033 0.000000016 0.000000424 37 1 -0.000000172 -0.000001050 -0.000001357 38 1 -0.000000238 -0.000001987 -0.000001034 39 1 -0.000000248 -0.000002980 -0.000000633 40 1 -0.000000025 -0.000002534 0.000001192 41 1 -0.000000012 -0.000001521 0.000000777 42 1 0.000000078 0.000000822 0.000000360 43 1 -0.000000003 0.000000785 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003796 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000048 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 23 24 25 26 27 28 29 30 43 44 46 66 72 DE= -2.36D-11 DEPred=-9.68D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00004 0.00014 0.00298 0.00305 0.00701 Eigenvalues --- 0.00854 0.01320 0.01520 0.01559 0.01728 Eigenvalues --- 0.01794 0.01875 0.01896 0.01942 0.02058 Eigenvalues --- 0.02086 0.02102 0.02145 0.02159 0.02178 Eigenvalues --- 0.02191 0.02205 0.02222 0.02240 0.02338 Eigenvalues --- 0.02449 0.02467 0.02508 0.02553 0.02603 Eigenvalues --- 0.02783 0.03167 0.04348 0.05085 0.05447 Eigenvalues --- 0.05848 0.05949 0.06539 0.06726 0.07434 Eigenvalues --- 0.07605 0.08136 0.09113 0.10190 0.11082 Eigenvalues --- 0.12695 0.13189 0.14415 0.15238 0.15806 Eigenvalues --- 0.15978 0.15999 0.16006 0.16029 0.16058 Eigenvalues --- 0.16208 0.17141 0.18269 0.18494 0.20595 Eigenvalues --- 0.21410 0.21997 0.22532 0.22918 0.23454 Eigenvalues --- 0.23870 0.24344 0.24646 0.24767 0.25034 Eigenvalues --- 0.25697 0.26256 0.26767 0.27608 0.27927 Eigenvalues --- 0.28776 0.29630 0.30636 0.31830 0.32350 Eigenvalues --- 0.32721 0.33305 0.34246 0.34427 0.34970 Eigenvalues --- 0.35013 0.35266 0.35284 0.35355 0.35433 Eigenvalues --- 0.35456 0.35464 0.35586 0.35777 0.35940 Eigenvalues --- 0.35955 0.36152 0.38577 0.40290 0.41697 Eigenvalues --- 0.42194 0.42575 0.45060 0.45900 0.46313 Eigenvalues --- 0.46838 0.47872 0.47893 0.49402 0.49935 Eigenvalues --- 0.50629 0.51115 0.51756 0.52234 0.54038 Eigenvalues --- 0.54930 0.55303 0.56463 0.58972 0.60842 Eigenvalues --- 0.64042 0.68114 1.29658 Eigenvalue 1 is 3.67D-05 Eigenvector: D86 D88 D85 D87 D24 1 -0.27541 -0.27498 -0.26388 -0.26344 -0.24323 D25 D23 D54 D52 D21 1 -0.22796 -0.22762 0.18642 -0.17474 -0.17305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.72522178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54749 0.45251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23918 R3 2.53548 -0.00000 -0.00000 0.00001 0.00001 2.53549 R4 2.54994 -0.00000 0.00000 -0.00001 -0.00001 2.54993 R5 1.84803 -0.00000 -0.00000 -0.00001 -0.00001 1.84802 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00001 0.00001 2.56097 R8 2.49847 -0.00000 -0.00000 0.00001 0.00001 2.49848 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55187 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49606 R11 2.53419 0.00000 0.00000 -0.00001 -0.00001 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45745 R14 2.60374 0.00000 0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 -0.00000 -0.00001 -0.00001 2.94851 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80026 R24 2.78188 -0.00000 -0.00000 -0.00001 -0.00001 2.78187 R25 2.98018 0.00000 -0.00000 0.00002 0.00002 2.98021 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00001 0.00001 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00001 0.00001 2.51792 R32 2.79262 -0.00000 0.00000 -0.00001 -0.00001 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00001 0.00001 1.87030 A3 1.79475 -0.00000 -0.00000 -0.00001 -0.00001 1.79474 A4 1.79492 -0.00000 -0.00000 -0.00001 -0.00001 1.79491 A5 1.91209 -0.00000 -0.00000 0.00001 0.00001 1.91210 A6 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00001 0.00001 1.99871 A10 2.15952 -0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12496 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21689 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 -0.00000 -0.00000 -0.00000 1.91056 A21 1.97942 0.00000 0.00000 0.00001 0.00001 1.97943 A22 2.00622 -0.00000 0.00000 -0.00001 -0.00000 2.00622 A23 2.00184 0.00000 0.00000 -0.00002 -0.00002 2.00183 A24 2.11754 -0.00000 -0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 -0.00000 -0.00000 0.00000 0.00000 2.10819 A26 2.03240 -0.00000 -0.00000 0.00002 0.00002 2.03243 A27 2.14727 0.00000 0.00000 0.00001 0.00001 2.14728 A28 1.94711 -0.00000 -0.00000 0.00000 -0.00000 1.94711 A29 2.07662 0.00000 -0.00000 -0.00000 -0.00000 2.07662 A30 2.10650 0.00000 0.00000 -0.00003 -0.00003 2.10647 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 -0.00000 -0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 -0.00000 0.00000 0.00001 0.00001 2.09756 A34 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A35 2.07431 0.00000 -0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 -0.00000 -0.00000 0.00000 0.00000 2.08153 A37 2.01644 -0.00000 -0.00000 0.00001 0.00001 2.01645 A38 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 A39 2.18132 0.00000 0.00000 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A58 2.11653 -0.00000 0.00000 -0.00000 -0.00000 2.11652 A59 2.08744 0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 -0.00000 0.00000 0.00000 2.07922 A61 2.10658 -0.00000 0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 -0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 0.00001 0.00001 2.09367 A67 2.09993 0.00000 0.00000 0.00001 0.00001 2.09993 A68 2.09092 -0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 -0.00001 -0.00001 2.08741 A71 2.09320 0.00000 -0.00000 0.00001 0.00001 2.09321 A72 2.10257 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 0.00000 0.00000 2.07823 A75 2.09889 -0.00000 -0.00000 -0.00001 -0.00001 2.09888 A76 3.14164 0.00000 0.00000 0.00002 0.00002 3.14165 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00874 0.00000 0.00000 -0.00000 -0.00000 0.00874 D2 3.13785 0.00000 -0.00000 0.00001 0.00001 3.13786 D3 -0.00946 -0.00000 -0.00000 0.00000 0.00000 -0.00946 D4 3.13002 0.00000 0.00000 -0.00000 -0.00000 3.13002 D5 -0.89717 -0.00000 0.00000 0.00003 0.00003 -0.89714 D6 1.64612 0.00000 0.00000 0.00003 0.00003 1.64615 D7 2.86574 0.00000 0.00000 0.00004 0.00004 2.86577 D8 -0.00680 -0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13451 0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 0.00000 -0.00000 0.00000 -0.00000 0.00560 D11 -3.13098 -0.00000 0.00000 -0.00002 -0.00002 -3.13099 D12 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D13 3.13381 0.00000 0.00000 -0.00001 -0.00001 3.13380 D14 0.00508 -0.00000 0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D17 3.13391 0.00000 0.00000 0.00002 0.00002 3.13392 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-0.48926 D36 -0.86528 -0.00000 -0.00000 0.00001 0.00001 -0.86527 D37 2.91711 -0.00000 -0.00000 0.00001 0.00001 2.91712 D38 1.61313 -0.00000 -0.00000 -0.00001 -0.00001 1.61312 D39 -0.04034 0.00000 0.00000 0.00000 0.00000 -0.04034 D40 -2.56039 0.00000 0.00000 -0.00006 -0.00006 -2.56045 D41 2.45140 0.00000 0.00000 0.00000 0.00001 2.45140 D42 -0.06865 0.00000 0.00000 -0.00006 -0.00005 -0.06871 D43 0.07408 -0.00000 -0.00000 -0.00002 -0.00002 0.07406 D44 2.66883 -0.00000 -0.00000 0.00001 0.00000 2.66883 D45 -2.39645 -0.00000 -0.00000 -0.00001 -0.00001 -2.39646 D46 0.19831 -0.00000 -0.00000 0.00001 0.00001 0.19832 D47 -2.87198 -0.00000 -0.00000 -0.00006 -0.00007 -2.87205 D48 0.28457 -0.00000 -0.00000 -0.00007 -0.00007 0.28450 D49 -0.28301 -0.00000 -0.00000 -0.00001 -0.00001 -0.28302 D50 2.87355 -0.00000 -0.00000 -0.00001 -0.00001 2.87353 D51 2.29677 0.00000 -0.00000 -0.00007 -0.00007 2.29670 D52 -0.82987 0.00000 -0.00000 -0.00007 -0.00007 -0.82994 D53 0.06574 0.00000 0.00000 0.00007 0.00007 0.06581 D54 3.06845 0.00000 0.00000 0.00008 0.00008 3.06853 D55 -2.48077 0.00000 0.00000 0.00000 0.00001 -2.48077 D56 0.52193 0.00000 0.00000 0.00001 0.00001 0.52195 D57 1.23356 0.00000 0.00000 0.00005 0.00006 1.23361 D58 -2.04692 0.00000 0.00000 0.00006 0.00007 -2.04686 D59 -0.20536 -0.00000 0.00000 0.00002 0.00002 -0.20534 D60 -2.55785 -0.00000 0.00000 0.00002 0.00002 -2.55783 D61 2.32220 -0.00000 -0.00000 -0.00003 -0.00003 2.32217 D62 -0.03029 -0.00000 -0.00000 -0.00003 -0.00003 -0.03032 D63 3.13424 0.00000 0.00000 0.00000 0.00001 3.13425 D64 -0.20960 -0.00000 0.00000 0.00001 0.00001 -0.20959 D65 -0.02242 0.00000 0.00000 0.00001 0.00001 -0.02241 D66 2.91692 -0.00000 0.00000 0.00002 0.00002 2.91694 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83272 D68 0.51038 -0.00000 0.00000 -0.00001 -0.00001 0.51037 D69 0.50699 0.00000 0.00000 -0.00001 -0.00001 0.50698 D70 -2.43310 0.00000 0.00000 -0.00002 -0.00002 -2.43312 D71 -0.27126 -0.00000 -0.00000 0.00001 0.00001 -0.27125 D72 2.65368 -0.00000 -0.00000 0.00002 0.00002 2.65371 D73 2.74442 -0.00000 -0.00000 -0.00000 -0.00001 2.74442 D74 -0.25261 0.00000 -0.00000 -0.00002 -0.00002 -0.25262 D75 -0.11641 -0.00000 -0.00000 -0.00005 -0.00005 -0.11646 D76 3.01200 -0.00000 -0.00000 -0.00004 -0.00004 3.01197 D77 1.20290 -0.00000 -0.00000 -0.00006 -0.00006 1.20284 D78 -1.95187 -0.00000 -0.00000 -0.00005 -0.00005 -1.95192 D79 -2.73322 -0.00000 -0.00000 -0.00007 -0.00007 -2.73329 D80 0.39519 -0.00000 -0.00000 -0.00006 -0.00006 0.39514 D81 0.00874 0.00000 -0.00000 -0.00000 -0.00000 0.00874 D82 -3.13950 0.00000 0.00000 -0.00001 -0.00001 -3.13951 D83 -3.13051 -0.00000 -0.00000 0.00001 0.00001 -3.13050 D84 0.00443 -0.00000 -0.00000 0.00000 0.00000 0.00443 D85 -3.04498 -0.00000 -0.00001 0.00007 0.00006 -3.04492 D86 0.09783 -0.00000 -0.00001 0.00006 0.00006 0.09789 D87 0.10354 -0.00000 -0.00001 0.00007 0.00007 0.10361 D88 -3.03683 -0.00000 -0.00001 0.00007 0.00006 -3.03677 D89 -3.13468 -0.00000 -0.00000 0.00000 0.00000 -3.13468 D90 0.01366 -0.00000 -0.00000 0.00001 0.00001 0.01367 D91 0.00570 0.00000 -0.00000 0.00001 0.00001 0.00571 D92 -3.12914 -0.00000 -0.00000 0.00002 0.00002 -3.12913 D93 3.13594 0.00000 0.00000 -0.00000 -0.00000 3.13594 D94 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 -0.00001 -0.00001 -0.00446 D96 3.13836 -0.00000 0.00000 -0.00001 -0.00001 3.13835 D97 -0.00291 -0.00000 0.00000 -0.00001 -0.00001 -0.00292 D98 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13203 -0.00000 0.00000 -0.00001 -0.00001 3.13202 D100 -0.00632 0.00000 0.00000 -0.00001 -0.00001 -0.00632 D101 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D103 3.13719 0.00000 0.00000 -0.00001 -0.00001 3.13718 D104 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 0.00000 0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14043 D107 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.148937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636658 5.304974 7.292529 2 9 0 -1.112316 7.929092 3.839567 3 9 0 3.889955 9.619456 3.879551 4 8 0 3.111846 5.625446 4.902907 5 1 0 3.255954 5.387712 3.965323 6 7 0 5.261709 7.451464 0.951948 7 7 0 4.353299 6.048802 2.459999 8 7 0 4.952845 7.085613 3.083799 9 7 0 2.052627 7.543065 8.479009 10 7 0 -0.385601 9.409254 15.450061 11 6 0 4.561761 6.314238 1.182987 12 6 0 5.485929 7.911050 2.171192 13 6 0 4.938225 7.172731 4.536010 14 6 0 3.537385 6.927693 5.062585 15 6 0 2.418967 8.006996 4.925687 16 6 0 1.062351 7.513030 4.591881 17 6 0 0.117079 8.365678 4.152946 18 6 0 0.347582 9.796795 4.257202 19 6 0 1.635770 10.182328 4.203073 20 6 0 2.660540 9.346067 4.363896 21 6 0 3.072384 7.578958 6.295702 22 6 0 2.291675 6.919495 7.363157 23 6 0 1.000566 5.525941 8.868824 24 6 0 1.320281 6.766189 9.349968 25 6 0 0.952454 7.318232 10.667592 26 6 0 0.309242 6.531040 11.632192 27 6 0 -0.038251 7.064009 12.863134 28 6 0 0.260218 8.402463 13.146039 29 6 0 0.906417 9.198358 12.194098 30 6 0 1.248209 8.654723 10.964866 31 6 0 -0.097541 8.960119 14.422306 32 1 0 4.195897 5.665526 0.400389 33 1 0 6.012022 8.815960 2.438691 34 1 0 0.832057 6.462223 4.716879 35 1 0 -0.482218 10.433460 4.558915 36 1 0 3.700030 8.372144 6.689680 37 1 0 0.432810 4.739119 9.343401 38 1 0 0.081024 5.490701 11.427825 39 1 0 -0.535452 6.451413 13.606582 40 1 0 1.135497 10.233713 12.420171 41 1 0 1.748210 9.261605 10.219595 42 1 0 5.324496 8.148020 4.821143 43 1 0 5.582407 6.391104 4.947698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134763 0.000000 3 F 5.944789 5.280307 0.000000 4 O 2.826512 4.927578 4.195811 0.000000 5 H 3.701251 5.055315 4.279833 0.977931 0.000000 6 N 7.612580 7.013891 3.892654 4.854517 4.166840 7 N 5.593457 5.942360 3.870321 2.772767 1.976666 8 N 5.646342 6.169993 2.860649 2.971620 2.557223 9 N 2.567063 5.629413 5.370493 4.193771 5.144599 10 N 9.353074 11.727002 12.336988 11.738475 12.701690 11 C 6.848455 6.469955 4.318246 4.051481 3.210136 12 C 6.916401 6.805926 2.895561 4.280482 3.815616 13 C 4.689057 6.137276 2.741582 2.421645 2.518335 14 C 3.349422 4.911037 2.961328 1.379286 1.911734 15 C 3.676257 3.695359 2.420379 2.480399 2.912644 16 C 3.535369 2.338431 3.597192 2.803594 3.117923 17 C 4.640475 1.341724 3.985135 4.127947 4.330822 18 C 5.572376 2.407080 3.566858 5.045617 5.289975 19 C 5.773501 3.572279 2.345814 4.840842 5.066544 20 C 5.094669 4.064133 1.349367 3.786454 4.022680 21 C 2.868096 4.864864 3.266472 2.399509 3.204047 22 C 1.743764 5.002212 4.688262 2.898288 3.849866 23 C 1.714102 5.960942 7.070946 4.493985 5.399093 24 C 2.543285 6.134687 6.683548 4.928220 5.885697 25 C 3.989035 7.159494 7.746099 6.384363 7.345300 26 C 4.700846 8.043654 9.080929 7.345608 8.292840 27 C 6.077102 9.128348 10.132418 8.680886 9.634978 28 C 6.764068 9.419042 10.026160 9.153842 10.116754 29 C 6.302148 8.688182 8.843672 8.413744 9.367715 30 C 4.985756 7.541120 7.623072 7.028300 7.981102 31 C 8.197637 10.681159 11.290905 10.584856 11.548009 32 H 7.360794 6.717797 5.275578 4.631354 3.697219 33 H 7.418259 7.314723 2.687908 4.966161 4.656113 34 H 2.936082 2.588816 4.474369 2.435619 2.755846 35 H 6.185762 2.680735 4.498893 6.012706 6.307603 36 H 3.745458 5.610535 3.080371 3.329094 4.065237 37 H 2.444488 6.546413 8.100815 5.261254 6.108562 38 H 4.422122 8.059247 9.409092 7.195734 8.110469 39 H 6.774928 9.894993 11.146114 9.473065 10.414417 40 H 7.129961 9.164644 8.994806 9.036113 9.973189 41 H 4.922915 7.117791 6.701589 6.583945 7.509744 42 H 5.271698 6.514903 2.260449 3.356469 3.553954 43 H 4.716656 6.957922 3.798367 2.586873 2.717396 6 7 8 9 10 6 N 0.000000 7 N 2.250975 0.000000 8 N 2.184956 1.350392 0.000000 9 N 8.183108 6.614711 6.142379 0.000000 10 N 15.681848 14.229952 13.668312 7.617295 0.000000 11 C 1.355209 1.320861 2.088314 7.812664 15.414439 12 C 1.322138 2.198687 1.341035 7.191074 14.596159 13 C 3.609410 2.432114 1.454896 4.900109 12.347537 14 C 4.488315 2.865592 2.438045 3.775598 11.377505 15 C 4.917358 3.695373 3.265278 3.602157 10.981547 16 C 5.557653 4.185597 4.194394 4.011398 11.117208 17 C 6.127756 5.116595 5.115298 4.810183 11.356344 18 C 6.369767 5.772622 5.471365 5.080367 11.223539 19 C 5.583446 5.244932 4.673907 5.042134 11.453311 20 C 4.690095 4.166799 3.464529 4.533711 11.497219 21 C 5.776254 4.323741 3.754443 2.409984 9.955398 22 C 7.085740 5.389746 5.042056 1.300426 8.874949 23 C 9.194667 7.251706 7.177716 2.308154 7.766226 24 C 9.302215 7.562111 7.249995 1.377837 6.863451 25 C 10.629260 8.974508 8.577363 2.459842 5.388393 26 C 11.808545 10.035740 9.744005 3.742479 4.831464 27 C 13.042855 11.337618 10.979386 4.880760 3.508991 28 C 13.214204 11.682658 11.180498 5.072718 2.596002 29 C 12.182207 10.795989 10.189937 4.225598 3.509285 30 C 10.854241 9.421527 8.848596 2.839429 4.832766 31 C 14.575602 13.091315 12.553164 6.477194 1.158008 32 H 2.151684 2.100873 3.128946 8.566379 16.170908 33 H 2.152957 3.226294 2.128877 7.333656 14.511283 34 H 5.897044 4.202805 4.476210 4.100199 11.196825 35 H 7.409131 6.856596 6.551638 5.490625 10.939625 36 H 6.017314 4.869792 4.028286 2.569632 9.721742 37 H 10.054430 8.029117 8.069657 3.351580 7.731188 38 H 11.850236 9.949156 9.792913 4.098161 5.634819 39 H 13.955176 12.178189 11.884973 5.846525 3.488509 40 H 12.501467 11.272655 10.566481 4.859369 3.489084 41 H 10.075246 8.793175 8.119373 2.464891 5.650905 42 H 3.931895 3.305289 2.070071 4.944804 12.131358 43 H 4.146473 2.795805 2.086339 5.124112 12.450943 11 12 13 14 15 11 C 0.000000 12 C 2.092951 0.000000 13 C 3.481595 2.537215 0.000000 14 C 4.059182 3.622702 1.516469 0.000000 15 C 4.633012 4.123434 2.682259 1.560286 0.000000 16 C 5.030261 5.058280 3.891186 2.586498 1.481835 17 C 5.725754 5.740957 4.981296 3.820175 2.454479 18 C 6.272026 5.857482 5.295041 4.365230 2.817958 19 C 5.713534 4.910293 4.480484 3.866206 2.422321 20 C 4.787986 3.853576 3.152913 2.665625 1.472101 21 C 5.473355 4.790310 2.596709 1.470016 1.577058 22 C 6.611667 6.175998 3.880866 2.616198 2.672101 23 C 8.507386 8.406277 6.081969 4.784121 4.869889 24 C 8.798354 8.378434 6.035643 4.829419 4.724507 25 C 10.197688 9.648453 7.314632 6.184698 5.966115 26 C 11.283475 10.872582 8.496767 7.330619 7.183773 27 C 12.575695 12.064480 9.701450 8.582093 8.362428 28 C 12.883268 12.165395 9.875657 8.846299 8.508277 29 C 11.955094 11.094492 8.888473 7.933246 7.519106 30 C 10.589743 9.789792 7.559279 6.562002 6.185621 31 C 14.282484 13.504277 11.237995 10.244404 9.870513 32 H 1.080343 3.137244 4.463864 4.874707 5.396136 33 H 3.152565 1.080366 2.872627 4.071142 4.444054 34 H 5.140134 5.498922 4.171109 2.766762 2.224456 35 H 7.335299 6.905256 6.325669 5.357359 3.799885 36 H 5.941484 4.880449 2.758625 2.181818 2.210459 37 H 9.280172 9.329295 7.023691 5.723078 5.842947 38 H 11.212133 10.988919 8.597600 7.384284 7.353605 39 H 13.429300 13.005988 10.618696 9.477063 9.300880 40 H 12.384501 11.373768 9.273097 8.416228 7.922932 41 H 9.912786 8.976154 6.844175 5.936585 5.481735 42 H 4.144961 2.665419 1.087057 2.177443 2.910828 43 H 3.901369 3.166786 1.093343 2.117368 3.552316 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416297 1.453306 0.000000 19 C 2.757741 2.368365 1.345731 0.000000 20 C 2.442583 2.734019 2.358880 1.332423 0.000000 21 C 2.635827 3.734188 4.061875 3.636000 2.650314 22 C 3.089255 4.138329 4.658896 4.589382 3.875550 23 C 4.716416 5.575317 6.319307 6.622285 6.135410 24 C 4.823245 5.569120 6.005579 6.185472 5.771740 25 C 6.079827 6.650986 6.899438 7.103519 6.838586 26 C 7.148249 7.703372 8.065798 8.383519 8.141321 27 C 8.356230 8.808283 9.037646 9.355369 9.204799 28 C 8.637600 8.994308 8.997956 9.221535 9.153032 29 C 7.788348 8.122594 7.979019 8.084346 8.025636 30 C 6.477109 6.911241 6.863542 6.943027 6.785679 31 C 10.003834 10.288789 10.209187 10.436996 10.436838 32 H 5.549863 6.165165 6.837538 6.435538 5.622551 33 H 5.552755 6.155630 6.029503 4.912391 3.901263 34 H 1.082984 2.110060 3.400793 3.840460 3.432857 35 H 3.303891 2.190820 1.088550 2.162305 3.331274 36 H 3.477957 4.390057 4.380124 3.704208 2.727332 37 H 5.537856 6.339751 7.173337 7.582784 7.140184 38 H 7.196037 7.822445 8.368472 8.753607 8.450849 39 H 9.216553 9.667546 9.969063 10.346976 10.199051 40 H 8.287919 8.536611 8.212537 8.232473 8.247256 41 H 5.932882 6.345668 6.148033 6.087604 5.926947 42 H 4.315281 5.254622 5.273155 4.257596 2.956527 43 H 4.670785 5.865185 6.283225 5.523025 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477789 0.000000 23 C 3.889507 2.424043 0.000000 24 C 3.613724 2.216873 1.368186 0.000000 25 C 4.865748 3.587728 2.539723 1.475189 0.000000 26 C 6.100099 4.722880 3.020655 2.507198 1.401373 27 C 7.285080 5.974879 4.404465 3.778445 2.422092 28 C 7.450743 6.306166 5.207405 4.267468 2.792391 29 C 6.488833 5.518165 4.955094 3.765077 2.422233 30 C 5.126985 4.131844 3.774121 2.485890 1.400731 31 C 8.831632 7.726841 6.621222 5.705450 4.230385 32 H 6.299064 7.326571 9.052293 9.464438 10.893430 33 H 5.004815 6.456619 8.791218 8.601147 9.775337 34 H 2.959534 3.056529 4.259538 4.668648 6.013172 35 H 4.878505 5.282633 6.697589 6.296989 7.005631 36 H 1.085496 2.132422 4.487387 3.914004 4.948099 37 H 4.931583 3.482927 1.080120 2.212840 2.945393 38 H 6.296645 4.842515 2.719427 2.734980 2.162687 39 H 8.230237 6.869650 5.065787 4.654202 3.406303 40 H 6.950423 6.155824 5.898592 4.635085 3.406621 41 H 4.470087 3.733640 4.042121 2.677027 2.147237 42 H 2.751393 4.143563 6.477298 6.201085 7.347399 43 H 3.086799 4.116134 6.092373 6.138924 7.417090 26 27 28 29 30 26 C 0.000000 27 C 1.385650 0.000000 28 C 2.407563 1.400206 0.000000 29 C 2.790509 2.428055 1.399005 0.000000 30 C 2.415990 2.790837 2.407754 1.386857 0.000000 31 C 3.721644 2.455558 1.437995 2.455524 3.722661 32 H 11.916736 13.236456 13.617341 12.743357 11.368040 33 H 11.057261 12.179661 12.161477 11.017322 9.768089 34 H 6.935389 8.214685 8.668464 7.962460 6.634574 35 H 8.117052 8.972756 8.855217 7.858105 6.869824 36 H 6.270210 7.334678 7.315586 6.227803 4.936445 37 H 2.909436 4.244471 5.282985 5.313717 4.315782 38 H 1.084507 2.132988 3.385665 3.874941 3.404069 39 H 2.148968 1.084065 2.156800 3.408783 3.874878 40 H 3.874712 3.408948 2.155569 1.084226 2.150309 41 H 3.394414 3.874167 3.393571 2.147389 1.083391 42 H 8.611492 9.726652 9.747593 8.659279 7.390413 43 H 8.515181 9.731327 9.979182 9.069502 7.753422 31 32 33 34 35 31 C 0.000000 32 H 15.030040 0.000000 33 H 13.451935 4.168718 0.000000 34 H 10.064738 5.530120 6.128805 0.000000 35 H 9.980240 7.868373 7.020457 4.186048 0.000000 36 H 8.634858 6.864899 4.859340 3.970517 5.126440 37 H 6.625209 9.746615 9.768482 4.953099 7.493604 38 H 4.586466 11.771452 11.271140 6.822367 8.481157 39 H 2.674094 14.050153 13.159874 8.994277 9.885333 40 H 2.674130 13.217773 11.199127 8.582361 8.028465 41 H 4.600051 10.739635 8.883758 6.241455 6.196076 42 H 11.056235 5.194186 2.568056 4.799457 6.245794 43 H 11.341510 4.809043 3.515624 4.756486 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560201 0.000000 38 H 6.621928 2.243535 0.000000 39 H 8.334989 4.695125 2.459673 0.000000 40 H 6.548343 6.336470 4.959116 4.301795 0.000000 41 H 4.130502 4.790707 4.296399 4.958223 2.482528 42 H 2.486072 7.483316 8.843279 10.695860 8.924296 43 H 3.240735 6.969190 8.547981 10.602269 9.506761 41 42 43 41 H 0.000000 42 H 6.570630 0.000000 43 H 7.122762 1.780249 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276209 0.0637682 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483992337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000097 0.000055 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2104 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3215 1109. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000001025 0.000000518 -0.000000852 2 9 0.000002784 0.000002903 0.000000541 3 9 0.000002681 0.000001899 0.000000226 4 8 0.000000608 0.000003304 0.000002138 5 1 0.000000476 0.000000043 -0.000006361 6 7 -0.000001259 -0.000000006 0.000005951 7 7 -0.000000274 0.000002261 -0.000001636 8 7 -0.000000091 0.000002857 0.000005596 9 7 -0.000000170 -0.000002642 -0.000001860 10 7 0.000000006 -0.000005257 -0.000001021 11 6 0.000000208 0.000003037 -0.000004497 12 6 0.000001567 0.000002388 -0.000003710 13 6 0.000000463 0.000000353 -0.000001319 14 6 -0.000001335 -0.000002004 -0.000000356 15 6 0.000000327 0.000002069 0.000003758 16 6 0.000000945 -0.000000359 -0.000000309 17 6 -0.000003060 0.000000336 -0.000000844 18 6 0.000002949 0.000002171 0.000001135 19 6 -0.000000858 -0.000003102 0.000001935 20 6 -0.000002762 0.000004618 -0.000001071 21 6 -0.000000494 0.000001732 -0.000002115 22 6 -0.000000123 0.000000181 0.000001150 23 6 -0.000000528 0.000000365 -0.000000206 24 6 -0.000000516 -0.000001748 0.000000253 25 6 -0.000000015 -0.000003310 0.000000131 26 6 0.000000019 0.000000056 0.000000113 27 6 0.000001242 -0.000002722 -0.000003108 28 6 -0.000000869 -0.000002365 0.000001961 29 6 -0.000000353 -0.000005139 -0.000000694 30 6 -0.000000103 -0.000000556 0.000001262 31 6 -0.000000118 -0.000001191 0.000002745 32 1 0.000000048 0.000002732 -0.000001421 33 1 -0.000000090 0.000002779 0.000000340 34 1 -0.000000544 0.000001028 -0.000000281 35 1 -0.000000172 0.000001525 0.000001287 36 1 -0.000000094 0.000000565 0.000001465 37 1 -0.000000577 -0.000001158 -0.000000760 38 1 -0.000000402 -0.000002976 -0.000001825 39 1 -0.000000554 -0.000002791 0.000000155 40 1 -0.000000220 -0.000001981 0.000001798 41 1 -0.000000012 -0.000001863 0.000000266 42 1 -0.000000259 0.000001416 0.000000254 43 1 0.000000505 0.000000031 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005534 RMS 0.000000917 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 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 DE= 5.48D-10 DEPred=-2.15D-12 R=-2.55D+02 Trust test=-2.55D+02 RLast= 3.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00001 0.00138 0.00314 0.00555 0.00785 Eigenvalues --- 0.00920 0.01236 0.01491 0.01557 0.01745 Eigenvalues --- 0.01799 0.01878 0.01903 0.02003 0.02080 Eigenvalues --- 0.02100 0.02105 0.02141 0.02154 0.02180 Eigenvalues --- 0.02191 0.02206 0.02220 0.02249 0.02357 Eigenvalues --- 0.02449 0.02498 0.02521 0.02576 0.02614 Eigenvalues --- 0.02899 0.03096 0.04387 0.05086 0.05560 Eigenvalues --- 0.05695 0.05892 0.06614 0.06730 0.07414 Eigenvalues --- 0.07684 0.08193 0.09017 0.09777 0.12349 Eigenvalues --- 0.13041 0.13226 0.14583 0.15410 0.15850 Eigenvalues --- 0.15982 0.16001 0.16010 0.16027 0.16046 Eigenvalues --- 0.16178 0.17082 0.18282 0.19440 0.20707 Eigenvalues --- 0.21919 0.22002 0.22421 0.22810 0.23347 Eigenvalues --- 0.23817 0.23924 0.24399 0.24718 0.24917 Eigenvalues --- 0.25127 0.25931 0.26428 0.27586 0.28635 Eigenvalues --- 0.29375 0.29823 0.30226 0.32050 0.32727 Eigenvalues --- 0.33220 0.33922 0.34252 0.34807 0.34979 Eigenvalues --- 0.35062 0.35238 0.35296 0.35379 0.35389 Eigenvalues --- 0.35429 0.35479 0.35575 0.35741 0.35948 Eigenvalues --- 0.36151 0.36853 0.38483 0.40253 0.42084 Eigenvalues --- 0.42513 0.43983 0.45126 0.45819 0.46079 Eigenvalues --- 0.46654 0.47288 0.47729 0.49342 0.50037 Eigenvalues --- 0.50532 0.51362 0.51649 0.52334 0.53666 Eigenvalues --- 0.54634 0.55069 0.56506 0.58953 0.60869 Eigenvalues --- 0.64020 0.68724 1.29846 Eigenvalue 1 is 6.62D-06 Eigenvector: D87 D88 D85 D86 D76 1 0.46734 0.46683 0.44853 0.44801 -0.14143 D75 D78 D80 D77 D79 1 -0.13056 -0.11616 -0.10896 -0.10530 -0.09810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.95310615D-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= 1.00000000D-04 Quartic linear search produced a step of -0.98887. Iteration 1 RMS(Cart)= 0.00061927 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00001 -0.00001 3.29523 R2 3.23918 0.00000 0.00000 0.00000 0.00001 3.23919 R3 2.53549 -0.00000 -0.00001 -0.00000 -0.00001 2.53548 R4 2.54993 0.00000 0.00001 -0.00000 0.00000 2.54994 R5 1.84802 0.00001 0.00001 0.00001 0.00003 1.84805 R6 2.60647 -0.00000 -0.00000 0.00001 0.00001 2.60648 R7 2.56097 -0.00000 -0.00001 -0.00001 -0.00002 2.56096 R8 2.49848 -0.00000 -0.00001 -0.00001 -0.00001 2.49847 R9 2.55187 0.00000 0.00000 0.00000 0.00001 2.55188 R10 2.49606 0.00000 0.00000 0.00000 0.00001 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00001 2.53420 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45745 -0.00000 -0.00000 -0.00001 -0.00001 2.45744 R14 2.60373 0.00000 0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18831 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00001 0.00001 2.05425 R20 2.06612 0.00000 0.00000 0.00000 0.00001 2.06612 R21 2.94851 -0.00000 0.00001 -0.00004 -0.00003 2.94849 R22 2.77793 0.00000 0.00000 0.00001 0.00001 2.77794 R23 2.80026 0.00000 0.00000 0.00001 0.00002 2.80028 R24 2.78187 0.00000 0.00001 0.00001 0.00002 2.78189 R25 2.98021 -0.00000 -0.00002 0.00001 -0.00002 2.98019 R26 2.54462 0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04655 R28 2.74635 -0.00000 0.00000 0.00001 0.00001 2.74636 R29 2.54306 -0.00000 -0.00001 -0.00002 -0.00002 2.54304 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51792 -0.00000 -0.00001 -0.00001 -0.00002 2.51789 R32 2.79262 0.00000 0.00001 -0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 0.00000 2.78771 R37 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00001 2.61849 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 -0.00001 -0.00001 -0.00002 1.87028 A3 1.79474 0.00000 0.00001 0.00001 0.00002 1.79475 A4 1.79491 0.00000 0.00001 -0.00000 0.00000 1.79492 A5 1.91210 -0.00000 -0.00001 0.00000 -0.00001 1.91209 A6 2.09740 0.00000 0.00000 0.00001 0.00002 2.09742 A7 2.27366 0.00000 0.00000 -0.00001 -0.00001 2.27365 A8 1.94953 0.00000 0.00000 0.00001 0.00001 1.94954 A9 1.99871 -0.00000 -0.00001 -0.00000 -0.00001 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 0.00000 2.15952 A11 2.12496 0.00000 0.00000 0.00000 0.00001 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00001 1.92430 A13 2.21689 0.00000 -0.00000 -0.00001 -0.00001 2.21687 A14 2.14199 0.00000 0.00000 0.00001 0.00002 2.14200 A15 1.92432 -0.00000 -0.00000 -0.00000 -0.00001 1.92431 A16 1.88806 0.00000 -0.00000 -0.00001 -0.00002 1.88804 A17 1.90405 0.00000 0.00000 0.00001 0.00001 1.90406 A18 1.96290 0.00000 -0.00000 -0.00001 -0.00001 1.96289 A19 1.87339 0.00000 -0.00000 0.00001 0.00001 1.87340 A20 1.91056 -0.00000 0.00000 0.00000 0.00001 1.91057 A21 1.97943 -0.00000 -0.00001 -0.00001 -0.00002 1.97941 A22 2.00622 0.00000 0.00000 0.00002 0.00002 2.00624 A23 2.00183 0.00000 0.00002 -0.00001 0.00001 2.00184 A24 2.11754 0.00000 0.00000 -0.00000 0.00000 2.11754 A25 2.10819 -0.00000 -0.00000 -0.00000 -0.00000 2.10818 A26 2.03243 -0.00000 -0.00002 0.00003 0.00000 2.03243 A27 2.14728 0.00000 -0.00001 0.00000 -0.00001 2.14727 A28 1.94711 0.00000 0.00000 -0.00000 0.00000 1.94711 A29 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 A30 2.10647 -0.00000 0.00003 0.00000 0.00003 2.10650 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A32 2.08532 0.00000 0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 -0.00000 -0.00001 0.00001 0.00000 2.09756 A34 2.10984 0.00000 0.00000 0.00000 0.00001 2.10985 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A36 2.08153 -0.00000 -0.00000 0.00000 -0.00000 2.08152 A37 2.01645 0.00000 -0.00001 -0.00002 -0.00002 2.01643 A38 2.06567 -0.00000 0.00000 0.00001 0.00001 2.06569 A39 2.18132 -0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15502 0.00000 0.00002 0.00004 0.00006 2.15508 A41 2.06098 0.00000 0.00000 0.00001 0.00002 2.06100 A42 2.12969 0.00000 0.00001 0.00002 0.00002 2.12971 A43 2.08376 -0.00000 -0.00001 -0.00004 -0.00005 2.08371 A44 2.18381 0.00000 -0.00000 -0.00000 -0.00000 2.18381 A45 2.03229 0.00000 0.00000 0.00001 0.00001 2.03230 A46 2.12908 0.00000 0.00001 -0.00005 -0.00004 2.12904 A47 1.93536 0.00000 0.00001 0.00001 0.00002 1.93538 A48 1.94914 -0.00000 -0.00001 0.00002 0.00001 1.94915 A49 1.99290 -0.00000 -0.00000 0.00000 -0.00000 1.99289 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09780 A52 1.93214 -0.00000 -0.00000 0.00000 0.00000 1.93214 A53 2.10042 0.00000 0.00000 -0.00002 -0.00002 2.10040 A54 2.25062 -0.00000 -0.00000 0.00002 0.00002 2.25064 A55 1.99657 -0.00000 -0.00000 -0.00001 -0.00001 1.99656 A56 2.07846 0.00000 0.00000 -0.00002 -0.00002 2.07844 A57 2.20814 -0.00000 0.00000 0.00003 0.00003 2.20817 A58 2.11652 -0.00000 0.00000 0.00002 0.00002 2.11655 A59 2.08744 0.00000 0.00000 -0.00001 -0.00001 2.08744 A60 2.07922 -0.00000 -0.00000 -0.00001 -0.00001 2.07920 A61 2.10658 0.00000 0.00000 0.00001 0.00001 2.10659 A62 2.10102 -0.00000 -0.00000 0.00001 0.00000 2.10103 A63 2.07556 0.00000 0.00000 -0.00001 -0.00001 2.07555 A64 2.08714 0.00000 0.00000 0.00001 0.00001 2.08715 A65 2.10237 0.00000 0.00000 0.00000 0.00001 2.10238 A66 2.09367 -0.00000 -0.00001 -0.00001 -0.00002 2.09366 A67 2.09993 -0.00000 -0.00001 -0.00001 -0.00002 2.09992 A68 2.09092 0.00000 0.00000 0.00000 0.00001 2.09093 A69 2.09233 0.00000 0.00000 0.00001 0.00001 2.09234 A70 2.08741 0.00000 0.00001 0.00001 0.00001 2.08742 A71 2.09321 -0.00000 -0.00001 -0.00001 -0.00001 2.09319 A72 2.10257 0.00000 0.00000 -0.00000 0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A74 2.07823 -0.00000 -0.00000 -0.00001 -0.00001 2.07822 A75 2.09888 0.00000 0.00001 0.00000 0.00001 2.09889 A76 3.14165 -0.00000 -0.00002 -0.00001 -0.00003 3.14162 A77 3.14161 -0.00000 -0.00000 0.00001 0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00001 0.00874 D2 3.13786 0.00000 -0.00001 0.00003 0.00002 3.13788 D3 -0.00946 -0.00000 -0.00000 0.00002 0.00001 -0.00944 D4 3.13002 -0.00000 0.00000 0.00009 0.00010 3.13011 D5 -0.89714 0.00000 -0.00003 -0.00010 -0.00013 -0.89727 D6 1.64615 -0.00000 -0.00003 -0.00009 -0.00012 1.64603 D7 2.86577 -0.00000 -0.00004 -0.00007 -0.00011 2.86566 D8 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D9 3.13451 -0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00560 0.00000 0.00000 0.00001 0.00001 0.00561 D11 -3.13099 0.00000 0.00002 0.00002 0.00004 -3.13095 D12 -0.00125 0.00000 -0.00000 0.00001 0.00001 -0.00125 D13 3.13380 0.00000 0.00001 -0.00001 -0.00000 3.13380 D14 0.00508 0.00000 0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00292 -0.00000 0.00000 -0.00001 -0.00001 -0.00293 D17 3.13392 -0.00000 -0.00002 -0.00002 -0.00004 3.13389 D18 -3.13711 -0.00000 -0.00001 0.00002 0.00000 -3.13711 D19 -0.00026 -0.00000 -0.00003 0.00000 -0.00003 -0.00029 D20 -0.82929 0.00000 0.00005 0.00010 0.00014 -0.82915 D21 -2.98232 0.00000 0.00005 0.00011 0.00017 -2.98215 D22 1.22387 -0.00000 0.00005 0.00011 0.00016 1.22403 D23 2.30423 0.00000 0.00006 0.00007 0.00013 2.30436 D24 0.15120 0.00000 0.00007 0.00009 0.00016 0.15136 D25 -1.92579 -0.00000 0.00006 0.00009 0.00015 -1.92565 D26 -0.00540 -0.00000 -0.00000 -0.00002 -0.00003 -0.00542 D27 -3.13526 0.00000 0.00001 -0.00004 -0.00004 -3.13530 D28 -0.00220 -0.00000 0.00000 0.00004 0.00004 -0.00217 D29 -3.13768 -0.00000 -0.00000 -0.00000 -0.00000 -3.13768 D30 1.20673 -0.00000 -0.00001 -0.00001 -0.00002 1.20671 D31 -1.29407 -0.00000 -0.00001 -0.00003 -0.00003 -1.29410 D32 -2.59807 0.00000 0.00001 -0.00004 -0.00003 -2.59810 D33 -2.96764 -0.00000 -0.00001 -0.00003 -0.00005 -2.96769 D34 0.81475 -0.00000 -0.00001 -0.00005 -0.00006 0.81468 D35 -0.48926 0.00000 0.00001 -0.00006 -0.00006 -0.48932 D36 -0.86527 -0.00000 -0.00001 -0.00003 -0.00003 -0.86530 D37 2.91712 0.00000 -0.00001 -0.00004 -0.00005 2.91707 D38 1.61312 0.00000 0.00001 -0.00005 -0.00004 1.61307 D39 -0.04034 0.00000 -0.00000 0.00004 0.00004 -0.04030 D40 -2.56045 0.00000 0.00006 -0.00000 0.00005 -2.56039 D41 2.45140 -0.00000 -0.00001 0.00005 0.00004 2.45145 D42 -0.06871 0.00000 0.00005 0.00000 0.00006 -0.06865 D43 0.07406 0.00000 0.00002 -0.00010 -0.00008 0.07398 D44 2.66883 0.00000 -0.00000 -0.00003 -0.00003 2.66880 D45 -2.39646 0.00000 0.00001 -0.00007 -0.00006 -2.39651 D46 0.19832 0.00000 -0.00001 0.00000 -0.00001 0.19831 D47 -2.87205 0.00000 0.00007 -0.00009 -0.00003 -2.87207 D48 0.28450 0.00000 0.00007 -0.00006 0.00001 0.28451 D49 -0.28302 -0.00000 0.00001 -0.00005 -0.00004 -0.28306 D50 2.87353 -0.00000 0.00001 -0.00002 -0.00000 2.87353 D51 2.29670 -0.00000 0.00007 -0.00010 -0.00003 2.29666 D52 -0.82994 0.00000 0.00007 -0.00007 0.00000 -0.82994 D53 0.06581 -0.00000 -0.00007 0.00016 0.00009 0.06590 D54 3.06853 -0.00000 -0.00008 0.00010 0.00002 3.06855 D55 -2.48077 0.00000 -0.00001 0.00010 0.00010 -2.48067 D56 0.52195 0.00000 -0.00001 0.00005 0.00003 0.52198 D57 1.23361 0.00000 -0.00006 0.00017 0.00011 1.23373 D58 -2.04686 0.00000 -0.00006 0.00011 0.00004 -2.04681 D59 -0.20534 -0.00000 -0.00002 0.00005 0.00002 -0.20531 D60 -2.55783 0.00000 -0.00002 0.00006 0.00003 -2.55780 D61 2.32217 -0.00000 0.00003 -0.00001 0.00002 2.32219 D62 -0.03032 0.00000 0.00003 -0.00000 0.00003 -0.03029 D63 3.13425 0.00000 -0.00000 0.00001 0.00001 3.13426 D64 -0.20959 0.00000 -0.00001 0.00003 0.00002 -0.20957 D65 -0.02241 -0.00000 -0.00001 -0.00002 -0.00003 -0.02244 D66 2.91694 -0.00000 -0.00002 -0.00001 -0.00002 2.91692 D67 -2.83272 0.00000 0.00000 0.00001 0.00001 -2.83270 D68 0.51037 0.00000 0.00001 0.00004 0.00005 0.51041 D69 0.50698 0.00000 0.00001 -0.00001 0.00000 0.50699 D70 -2.43312 -0.00000 0.00002 0.00002 0.00004 -2.43308 D71 -0.27125 -0.00000 -0.00001 0.00001 -0.00001 -0.27125 D72 2.65371 0.00000 -0.00002 -0.00002 -0.00004 2.65366 D73 2.74442 -0.00000 0.00001 -0.00009 -0.00008 2.74433 D74 -0.25262 -0.00000 0.00002 -0.00003 -0.00001 -0.25264 D75 -0.11646 0.00000 0.00005 0.00026 0.00031 -0.11616 D76 3.01197 -0.00000 0.00004 0.00028 0.00032 3.01229 D77 1.20284 0.00000 0.00006 0.00021 0.00027 1.20310 D78 -1.95192 0.00000 0.00005 0.00023 0.00028 -1.95164 D79 -2.73329 0.00000 0.00007 0.00019 0.00026 -2.73303 D80 0.39514 0.00000 0.00006 0.00022 0.00027 0.39541 D81 0.00874 0.00000 0.00000 -0.00003 -0.00003 0.00870 D82 -3.13951 0.00000 0.00001 0.00001 0.00001 -3.13950 D83 -3.13050 0.00000 -0.00001 -0.00012 -0.00012 -3.13063 D84 0.00443 0.00000 -0.00000 -0.00008 -0.00008 0.00436 D85 -3.04492 -0.00000 -0.00006 -0.00100 -0.00106 -3.04598 D86 0.09789 0.00000 -0.00006 -0.00100 -0.00106 0.09683 D87 0.10361 -0.00000 -0.00006 -0.00105 -0.00111 0.10250 D88 -3.03677 0.00000 -0.00006 -0.00104 -0.00110 -3.03787 D89 -3.13468 -0.00000 -0.00000 -0.00005 -0.00006 -3.13473 D90 0.01367 -0.00000 -0.00001 -0.00012 -0.00013 0.01354 D91 0.00571 -0.00000 -0.00001 -0.00005 -0.00006 0.00564 D92 -3.12913 -0.00000 -0.00002 -0.00012 -0.00014 -3.12927 D93 3.13594 -0.00000 0.00000 0.00005 0.00005 3.13599 D94 -0.00443 -0.00000 0.00000 0.00004 0.00004 -0.00439 D95 -0.00446 0.00000 0.00001 0.00005 0.00005 -0.00441 D96 3.13835 0.00000 0.00001 0.00004 0.00004 3.13840 D97 -0.00292 0.00000 0.00001 0.00002 0.00003 -0.00289 D98 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13202 0.00000 0.00001 0.00009 0.00010 3.13212 D100 -0.00632 0.00000 0.00001 0.00006 0.00007 -0.00625 D101 -0.00117 -0.00000 0.00000 0.00001 0.00001 -0.00116 D102 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13718 0.00000 0.00001 0.00004 0.00005 3.13723 D104 -0.00256 0.00000 0.00000 0.00003 0.00003 -0.00253 D105 0.00239 -0.00000 -0.00000 -0.00002 -0.00002 0.00237 D106 -3.14043 -0.00000 -0.00000 -0.00002 -0.00002 -3.14045 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00001 -3.14106 D108 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 -0.00001 -0.00001 0.00045 D110 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00002 -0.00002 -3.13991 D112 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003547 0.000006 NO RMS Displacement 0.000619 0.000004 NO Predicted change in Energy=-1.058273D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637469 5.304672 7.292777 2 9 0 -1.112415 7.928704 3.840223 3 9 0 3.889705 9.619465 3.879332 4 8 0 3.112151 5.625424 4.902910 5 1 0 3.256092 5.387774 3.965264 6 7 0 5.261445 7.451627 0.951759 7 7 0 4.353139 6.048991 2.459881 8 7 0 4.952782 7.085778 3.083634 9 7 0 2.052752 7.543015 8.479002 10 7 0 -0.386078 9.409558 15.449733 11 6 0 4.561485 6.314427 1.182847 12 6 0 5.485800 7.911206 2.170974 13 6 0 4.938313 7.172905 4.535845 14 6 0 3.537555 6.927721 5.062565 15 6 0 2.419029 8.006909 4.925816 16 6 0 1.062403 7.512818 4.592199 17 6 0 0.116986 8.365386 4.153420 18 6 0 0.347384 9.796527 4.257652 19 6 0 1.635528 10.182134 4.203315 20 6 0 2.660416 9.346000 4.363960 21 6 0 3.072628 7.578921 6.295751 22 6 0 2.292041 6.919376 7.363248 23 6 0 1.001205 5.525668 8.869003 24 6 0 1.320533 6.766071 9.350006 25 6 0 0.952490 7.318211 10.667532 26 6 0 0.308270 6.531379 11.631752 27 6 0 -0.039343 7.064439 12.862618 28 6 0 0.259981 8.402635 13.145836 29 6 0 0.907141 9.198177 12.194255 30 6 0 1.249057 8.654456 10.965096 31 6 0 -0.097904 8.960384 14.422029 32 1 0 4.195529 5.665734 0.400276 33 1 0 6.011924 8.816119 2.438406 34 1 0 0.832217 6.461992 4.717247 35 1 0 -0.482405 10.433126 4.559535 36 1 0 3.700240 8.372156 6.689690 37 1 0 0.433706 4.738707 9.343659 38 1 0 0.079284 5.491258 11.427126 39 1 0 -0.537329 6.452120 13.605772 40 1 0 1.136867 10.233341 12.420558 41 1 0 1.749800 9.261071 10.220104 42 1 0 5.324492 8.148253 4.820911 43 1 0 5.582636 6.391362 4.947479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134933 0.000000 3 F 5.944881 5.280285 0.000000 4 O 2.826487 4.927612 4.195792 0.000000 5 H 3.701241 5.055276 4.279726 0.977945 0.000000 6 N 7.612563 7.014051 3.892541 4.854491 4.166790 7 N 5.593367 5.942302 3.870129 2.772698 1.976587 8 N 5.646284 6.170054 2.860567 2.971587 2.557195 9 N 2.567055 5.628971 5.370569 4.193795 5.144601 10 N 9.353115 11.726092 12.336959 11.738515 12.701700 11 C 6.848410 6.469983 4.318055 4.051440 3.210075 12 C 6.916396 6.806111 2.895541 4.280478 3.815597 13 C 4.688981 6.137299 2.741577 2.421633 2.518357 14 C 3.349397 4.911039 2.961341 1.379289 1.911734 15 C 3.676333 3.695366 2.420404 2.480406 2.912594 16 C 3.535495 2.338432 3.597191 2.803617 3.117873 17 C 4.640625 1.341719 3.985128 4.127971 4.330770 18 C 5.572527 2.407078 3.566863 5.045631 5.289912 19 C 5.773596 3.572250 2.345821 4.840812 5.066437 20 C 5.094774 4.064147 1.349369 3.786453 4.022604 21 C 2.868092 4.864829 3.266575 2.399525 3.204052 22 C 1.743760 5.002077 4.688356 2.898302 3.849869 23 C 1.714106 5.960755 7.071027 4.493989 5.399091 24 C 2.543291 6.134222 6.683620 4.928248 5.885706 25 C 3.989048 7.158819 7.746138 6.384397 7.345309 26 C 4.700882 8.042313 9.080913 7.345735 8.292921 27 C 6.077138 9.126996 10.132374 8.680992 9.635040 28 C 6.764108 9.418202 10.026149 9.153884 10.116767 29 C 6.302163 8.687925 8.843705 8.413700 9.367659 30 C 4.985764 7.541027 7.623143 7.028246 7.981043 31 C 8.197682 10.680273 11.290876 10.584897 11.548020 32 H 7.360747 6.717778 5.275353 4.631312 3.697153 33 H 7.418291 7.314971 2.688019 4.966186 4.656120 34 H 2.936183 2.588824 4.474368 2.435655 2.755829 35 H 6.185913 2.680756 4.498896 6.012715 6.307543 36 H 3.745424 5.610505 3.080550 3.329110 4.065255 37 H 2.444479 6.546326 8.100901 5.261233 6.108542 38 H 4.422171 8.057443 9.409070 7.195948 8.110623 39 H 6.774976 9.893280 11.146046 9.473222 10.414522 40 H 7.129974 9.164758 8.994860 9.036021 9.973096 41 H 4.922902 7.118313 6.701719 6.583805 7.509619 42 H 5.271643 6.514885 2.260454 3.356464 3.553963 43 H 4.716531 6.957956 3.798369 2.586880 2.717488 6 7 8 9 10 6 N 0.000000 7 N 2.250964 0.000000 8 N 2.184950 1.350395 0.000000 9 N 8.183120 6.614659 6.142413 0.000000 10 N 15.681813 14.229893 13.668350 7.617281 0.000000 11 C 1.355200 1.320864 2.088321 7.812621 15.414352 12 C 1.322132 2.198688 1.341039 7.191148 14.596214 13 C 3.609400 2.432126 1.454895 4.900197 12.347660 14 C 4.488318 2.865539 2.438036 3.775615 11.377507 15 C 4.917397 3.695276 3.265276 3.602011 10.981296 16 C 5.557743 4.185513 4.194423 4.011102 11.116733 17 C 6.127891 5.116518 5.115346 4.809797 11.355618 18 C 6.369888 5.772528 5.471395 5.079999 11.222762 19 C 5.583508 5.244792 4.673894 5.041877 11.452759 20 C 4.690108 4.166665 3.464503 4.533606 11.496936 21 C 5.776276 4.323690 3.754446 2.409984 9.955364 22 C 7.085749 5.389685 5.042056 1.300420 8.874941 23 C 9.194657 7.251633 7.177702 2.308147 7.766284 24 C 9.302222 7.562059 7.250026 1.377837 6.863469 25 C 10.629258 8.974456 8.577405 2.459832 5.388409 26 C 11.808601 10.035781 9.744187 3.742520 4.831460 27 C 13.042884 11.337635 10.979540 4.880777 3.508985 28 C 13.214180 11.682603 11.180537 5.072703 2.596002 29 C 12.182123 10.795847 10.189841 4.225529 3.509307 30 C 10.854168 9.421383 8.848490 2.839346 4.832786 31 C 14.575567 13.091256 12.553199 6.477177 1.158005 32 H 2.151679 2.100881 3.128956 8.566300 16.170761 33 H 2.152946 3.226302 2.128892 7.333801 14.511417 34 H 5.897146 4.202757 4.476255 4.099892 11.196367 35 H 7.409264 6.856506 6.551663 5.490172 10.938619 36 H 6.017357 4.869770 4.028309 2.569695 9.721757 37 H 10.054401 8.029022 8.069616 3.351579 7.731303 38 H 11.850365 9.949291 9.793229 4.098257 5.634803 39 H 13.955244 12.178263 11.885211 5.846567 3.488482 40 H 12.501337 11.272457 10.566292 4.859276 3.489109 41 H 10.075116 8.792946 8.119126 2.464738 5.650933 42 H 3.931869 3.305282 2.070061 4.944920 12.131503 43 H 4.146457 2.795894 2.086348 5.124260 12.451200 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481606 2.537212 0.000000 14 C 4.059160 3.622734 1.516467 0.000000 15 C 4.632972 4.123518 2.682244 1.560271 0.000000 16 C 5.030249 5.058408 3.891195 2.586496 1.481844 17 C 5.725759 5.741127 4.981311 3.820172 2.454487 18 C 6.272008 5.857643 5.295036 4.365217 2.817958 19 C 5.713459 4.910410 4.480449 3.866163 2.422289 20 C 4.787899 3.853650 3.152887 2.665613 1.472113 21 C 5.473338 4.790365 2.596709 1.470022 1.577050 22 C 6.611633 6.176045 3.880881 2.616202 2.672064 23 C 8.507334 8.406306 6.081979 4.784119 4.869856 24 C 8.798309 8.378502 6.035726 4.829437 4.724387 25 C 10.197631 9.648525 7.314744 6.184714 5.965931 26 C 11.283463 10.872767 8.497103 7.330729 7.183458 27 C 12.575658 12.064637 9.701751 8.582174 8.362096 28 C 12.883193 12.165455 9.875777 8.846306 8.508044 29 C 11.954972 11.094439 8.888381 7.933161 7.518985 30 C 10.589632 9.789739 7.559158 6.561913 6.185551 31 C 14.282400 13.504328 11.238114 10.244405 9.870265 32 H 1.080344 3.137246 4.463880 4.874678 5.396070 33 H 3.152565 1.080368 2.872637 4.071212 4.444202 34 H 5.140156 5.499051 4.171130 2.766767 2.224464 35 H 7.335293 6.905417 6.325645 5.357329 3.799870 36 H 5.941490 4.880522 2.758636 2.181832 2.210465 37 H 9.280102 9.329298 7.023666 5.723060 5.842943 38 H 11.212180 10.989218 8.598131 7.384490 7.353226 39 H 13.429294 13.006215 10.619123 9.477197 9.300487 40 H 12.384347 11.373633 9.272862 8.416085 7.922884 41 H 9.912634 8.975987 6.843819 5.936396 5.481813 42 H 4.144950 2.665404 1.087061 2.177439 2.910791 43 H 3.901426 3.166746 1.093346 2.117377 3.552305 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416299 1.453310 0.000000 19 C 2.757708 2.368339 1.345719 0.000000 20 C 2.442601 2.734039 2.358897 1.332412 0.000000 21 C 2.635804 3.734157 4.061844 3.635968 2.650340 22 C 3.089157 4.138213 4.658800 4.589311 3.875556 23 C 4.716308 5.575174 6.319199 6.622211 6.135417 24 C 4.822965 5.568738 6.005228 6.185236 5.771653 25 C 6.079442 6.650435 6.898895 7.103146 6.838418 26 C 7.147534 7.702313 8.064743 8.382798 8.140976 27 C 8.355519 8.807214 9.036553 9.354610 9.204423 28 C 8.637150 8.993630 8.997244 9.221032 9.152780 29 C 7.788183 8.122371 7.978786 8.084172 8.025544 30 C 6.477035 6.911156 6.863464 6.942970 6.785659 31 C 10.003365 10.288077 10.208427 10.436454 10.436560 32 H 5.549813 6.165122 6.837471 6.435416 5.622430 33 H 5.552944 6.155870 6.029748 4.912611 3.901427 34 H 1.082985 2.110063 3.400796 3.840428 3.432875 35 H 3.303891 2.190832 1.088551 2.162297 3.331279 36 H 3.477947 4.390036 4.380100 3.704202 2.727384 37 H 5.537808 6.339692 7.173316 7.582770 7.140224 38 H 7.195099 7.821050 8.367113 8.752694 8.450420 39 H 9.215678 9.666213 9.967704 10.346038 10.198589 40 H 8.287943 8.536685 8.212620 8.232519 8.247264 41 H 5.933146 6.346101 6.148522 6.087953 5.927130 42 H 4.315263 5.254599 5.273108 4.257529 2.956468 43 H 4.670803 5.865205 6.283221 5.522988 4.196397 21 22 23 24 25 21 C 0.000000 22 C 1.477791 0.000000 23 C 3.889508 2.424042 0.000000 24 C 3.613729 2.216876 1.368187 0.000000 25 C 4.865740 3.587723 2.539742 1.475191 0.000000 26 C 6.100159 4.722925 3.020662 2.507214 1.401373 27 C 7.285108 5.974903 4.404488 3.778455 2.422093 28 C 7.450715 6.306160 5.207462 4.267486 2.792407 29 C 6.488735 5.518108 4.955147 3.765075 2.422233 30 C 5.126887 4.131783 3.774169 2.485885 1.400731 31 C 8.831598 7.726833 6.621285 5.705470 4.230404 32 H 6.299033 7.326518 9.052218 9.464355 10.893324 33 H 5.004920 6.456720 8.791300 8.601283 9.775485 34 H 2.959501 3.056404 4.259382 4.668337 6.012775 35 H 4.878442 5.282499 6.697444 6.296546 7.004944 36 H 1.085498 2.132434 4.487393 3.914052 4.948147 37 H 4.931579 3.482923 1.080121 2.212851 2.945440 38 H 6.296782 4.842615 2.719396 2.735009 2.162690 39 H 8.230303 6.869700 5.065805 4.654220 3.406308 40 H 6.950280 6.155744 5.898656 4.635082 3.406623 41 H 4.469905 3.733523 4.042167 2.677007 2.147231 42 H 2.751396 4.143595 6.477331 6.201195 7.347540 43 H 3.086790 4.116157 6.092396 6.139069 7.417297 26 27 28 29 30 26 C 0.000000 27 C 1.385646 0.000000 28 C 2.407567 1.400207 0.000000 29 C 2.790496 2.428041 1.399003 0.000000 30 C 2.415982 2.790828 2.407761 1.386857 0.000000 31 C 3.721651 2.455566 1.437997 2.455532 3.722672 32 H 11.916635 13.236332 13.617212 12.743218 11.367918 33 H 11.057546 12.179918 12.161615 11.017322 9.768084 34 H 6.934675 8.213989 8.668025 7.962284 6.634475 35 H 8.115729 8.971373 8.854298 7.857792 6.869704 36 H 6.270399 7.334824 7.315609 6.227677 4.936303 37 H 2.909430 4.244511 5.283096 5.313842 4.315895 38 H 1.084509 2.132981 3.385666 3.874930 3.404066 39 H 2.148970 1.084068 2.156793 3.408769 3.874872 40 H 3.874701 3.408934 2.155560 1.084229 2.150311 41 H 3.394404 3.874159 3.393579 2.147394 1.083391 42 H 8.611872 9.726995 9.747736 8.659188 7.390292 43 H 8.515753 9.731860 9.979425 9.069412 7.753271 31 32 33 34 35 31 C 0.000000 32 H 15.029899 0.000000 33 H 13.452064 4.168716 0.000000 34 H 10.064287 5.530112 6.128980 0.000000 35 H 9.979258 7.868324 7.020699 4.186049 0.000000 36 H 8.634870 6.864893 4.859465 3.970493 5.126370 37 H 6.625332 9.746527 9.768537 4.953000 7.493564 38 H 4.586467 11.771377 11.271557 6.821415 8.479467 39 H 2.674090 14.050035 13.160216 8.993422 9.883614 40 H 2.674129 13.217626 11.199021 8.582359 8.028552 41 H 4.600065 10.739510 8.883609 6.241654 6.196652 42 H 11.056374 5.194177 2.568061 4.799454 6.245720 43 H 11.341760 4.809122 3.515563 4.756519 7.298704 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.622250 2.243387 0.000000 39 H 8.335210 4.695137 2.459668 0.000000 40 H 6.548110 6.336620 4.959107 4.301778 0.000000 41 H 4.130159 4.790829 4.296396 4.958217 2.482538 42 H 2.486094 7.483318 8.843863 10.696336 8.924037 43 H 3.240719 6.969157 8.548853 10.603005 9.506449 41 42 43 41 H 0.000000 42 H 6.570242 0.000000 43 H 7.122250 1.780260 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276331 0.0637696 0.0618831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2609099861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000724 -0.000494 0.000337 Rot= 1.000000 0.000010 -0.000002 -0.000026 Ang= 0.00 deg. B after Tr= 0.001090 -0.000756 0.000510 Rot= 1.000000 0.000015 -0.000004 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2449 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1307 1162. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 6 cycles NFock= 6 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 -0.000001882 -0.000001117 0.000000565 2 9 -0.000000516 0.000001370 0.000000162 3 9 -0.000000724 0.000002505 0.000001436 4 8 -0.000000581 0.000001526 -0.000008132 5 1 -0.000000205 0.000001901 0.000005554 6 7 0.000001187 0.000004975 -0.000004720 7 7 0.000001792 0.000002883 -0.000002210 8 7 0.000000327 0.000004055 -0.000000855 9 7 0.000000791 0.000000548 -0.000000149 10 7 -0.000000869 -0.000002032 0.000003430 11 6 -0.000001325 -0.000001041 0.000000815 12 6 -0.000000658 0.000001142 0.000002041 13 6 0.000001710 0.000002754 0.000000215 14 6 0.000000645 -0.000005421 0.000002799 15 6 0.000001045 0.000003993 0.000001147 16 6 0.000000607 0.000002506 -0.000000029 17 6 0.000000543 -0.000000425 -0.000000919 18 6 -0.000001511 0.000002546 0.000002874 19 6 0.000002843 0.000004177 -0.000000863 20 6 -0.000002462 -0.000003336 0.000000863 21 6 0.000000675 0.000002016 -0.000002979 22 6 0.000001404 0.000000145 -0.000001221 23 6 -0.000000082 -0.000000764 -0.000000603 24 6 -0.000001228 -0.000002994 0.000000430 25 6 0.000000111 -0.000002284 -0.000000049 26 6 -0.000000289 -0.000003840 -0.000001934 27 6 -0.000000983 -0.000003491 0.000002846 28 6 -0.000000093 -0.000002564 -0.000000541 29 6 0.000000654 0.000000792 0.000000946 30 6 0.000000211 -0.000000425 0.000001056 31 6 0.000000695 -0.000006532 -0.000003612 32 1 0.000000084 0.000003149 -0.000000137 33 1 0.000000289 0.000000733 0.000001910 34 1 0.000000307 0.000001573 -0.000001065 35 1 0.000000097 0.000000409 0.000001063 36 1 -0.000000773 -0.000000302 0.000000708 37 1 0.000000304 -0.000000703 -0.000001136 38 1 -0.000000435 -0.000001451 -0.000000885 39 1 -0.000000091 -0.000003096 -0.000001563 40 1 -0.000000059 -0.000003058 0.000000653 41 1 -0.000000715 -0.000001608 0.000001925 42 1 0.000000394 -0.000000746 0.000000883 43 1 -0.000001231 0.000001529 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008132 RMS 0.000002091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006436 RMS 0.000001059 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 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 DE= 6.61D-10 DEPred=-1.06D-09 R=-6.24D-01 Trust test=-6.24D-01 RLast= 2.37D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00002 0.00127 0.00245 0.00526 0.00748 Eigenvalues --- 0.00965 0.01163 0.01493 0.01582 0.01727 Eigenvalues --- 0.01805 0.01877 0.01905 0.01987 0.02078 Eigenvalues --- 0.02098 0.02129 0.02142 0.02154 0.02183 Eigenvalues --- 0.02194 0.02206 0.02223 0.02239 0.02353 Eigenvalues --- 0.02450 0.02472 0.02532 0.02592 0.02621 Eigenvalues --- 0.02955 0.03247 0.04329 0.05209 0.05572 Eigenvalues --- 0.05731 0.05944 0.06631 0.06724 0.07422 Eigenvalues --- 0.07843 0.08335 0.09103 0.09515 0.12118 Eigenvalues --- 0.12924 0.13348 0.14598 0.15401 0.15852 Eigenvalues --- 0.15981 0.15985 0.16007 0.16024 0.16038 Eigenvalues --- 0.16182 0.17115 0.18096 0.19083 0.20667 Eigenvalues --- 0.21861 0.21924 0.22621 0.23009 0.23329 Eigenvalues --- 0.23875 0.24122 0.24415 0.24516 0.24957 Eigenvalues --- 0.25447 0.26015 0.26416 0.27706 0.28750 Eigenvalues --- 0.29310 0.30180 0.30219 0.32176 0.32770 Eigenvalues --- 0.33223 0.33979 0.34386 0.34800 0.34986 Eigenvalues --- 0.35085 0.35248 0.35283 0.35369 0.35431 Eigenvalues --- 0.35474 0.35499 0.35580 0.35756 0.35949 Eigenvalues --- 0.36157 0.37216 0.38823 0.40270 0.42116 Eigenvalues --- 0.42528 0.43838 0.45488 0.45792 0.46151 Eigenvalues --- 0.46517 0.47291 0.47674 0.49077 0.50413 Eigenvalues --- 0.51000 0.51396 0.51721 0.52359 0.53894 Eigenvalues --- 0.54406 0.55294 0.56578 0.59033 0.61125 Eigenvalues --- 0.64085 0.69170 1.29877 Eigenvalue 1 is 1.85D-05 Eigenvector: D87 D88 D85 D86 D54 1 0.49118 0.48016 0.47381 0.46279 -0.07008 D58 D53 D57 D92 D83 1 -0.06972 -0.06824 -0.06788 0.06591 0.06304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.66477443D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35367 0.59195 0.05438 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042429 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00001 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00001 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84805 -0.00001 -0.00002 0.00000 -0.00001 1.84803 R6 2.60648 -0.00000 -0.00000 -0.00001 -0.00001 2.60647 R7 2.56096 0.00000 0.00001 -0.00000 0.00001 2.56097 R8 2.49847 0.00000 0.00001 -0.00000 0.00001 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00001 -0.00000 0.00001 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18831 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05425 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94849 0.00000 0.00002 0.00002 0.00003 2.94852 R22 2.77794 -0.00000 -0.00001 0.00000 -0.00000 2.77793 R23 2.80028 -0.00000 -0.00001 0.00000 -0.00001 2.80027 R24 2.78189 -0.00000 -0.00001 0.00000 -0.00001 2.78188 R25 2.98019 0.00000 0.00001 -0.00001 -0.00001 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74636 0.00000 -0.00001 0.00000 -0.00000 2.74635 R29 2.54304 0.00000 0.00001 -0.00000 0.00001 2.54305 R30 2.05706 -0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51789 0.00000 0.00001 -0.00000 0.00001 2.51790 R32 2.79262 0.00000 -0.00000 0.00001 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78771 0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61849 0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87028 0.00000 0.00001 0.00000 0.00002 1.87030 A3 1.79475 -0.00000 -0.00001 0.00000 -0.00001 1.79475 A4 1.79492 0.00000 -0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09742 0.00000 -0.00001 -0.00000 -0.00001 2.09740 A7 2.27365 0.00000 0.00001 0.00001 0.00001 2.27367 A8 1.94954 -0.00000 -0.00001 0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00001 -0.00000 0.00000 1.99870 A10 2.15952 0.00000 -0.00000 0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21687 0.00000 0.00001 0.00000 0.00001 2.21688 A14 2.14200 -0.00000 -0.00001 -0.00000 -0.00001 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00001 1.92432 A16 1.88804 -0.00000 0.00001 0.00000 0.00001 1.88805 A17 1.90406 -0.00000 -0.00001 -0.00000 -0.00001 1.90405 A18 1.96289 -0.00000 0.00000 -0.00000 0.00000 1.96290 A19 1.87340 -0.00000 -0.00001 -0.00000 -0.00001 1.87339 A20 1.91057 0.00000 -0.00001 0.00000 -0.00000 1.91057 A21 1.97941 0.00000 0.00001 0.00000 0.00001 1.97943 A22 2.00624 -0.00000 -0.00001 -0.00000 -0.00001 2.00622 A23 2.00184 0.00000 -0.00001 0.00001 0.00001 2.00184 A24 2.11754 -0.00000 -0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 -0.00000 0.00000 -0.00001 -0.00000 2.10818 A26 2.03243 -0.00000 -0.00000 -0.00002 -0.00002 2.03241 A27 2.14727 0.00000 0.00001 -0.00000 0.00001 2.14727 A28 1.94711 -0.00000 -0.00000 -0.00000 -0.00000 1.94710 A29 2.07659 0.00000 0.00002 0.00000 0.00002 2.07662 A30 2.10650 0.00000 -0.00002 0.00002 0.00000 2.10650 A31 2.10020 0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08532 -0.00000 0.00000 0.00000 0.00000 2.08532 A33 2.09756 -0.00000 -0.00000 -0.00000 -0.00001 2.09756 A34 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A35 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A36 2.08152 -0.00000 0.00000 -0.00000 -0.00000 2.08152 A37 2.01643 -0.00000 0.00002 -0.00000 0.00001 2.01644 A38 2.06569 -0.00000 -0.00001 0.00000 -0.00001 2.06568 A39 2.18132 0.00000 -0.00000 0.00000 0.00000 2.18132 A40 2.15508 -0.00000 -0.00004 0.00000 -0.00003 2.15505 A41 2.06100 0.00000 -0.00001 0.00000 -0.00001 2.06099 A42 2.12971 -0.00000 -0.00001 -0.00000 -0.00001 2.12970 A43 2.08371 0.00000 0.00003 0.00000 0.00003 2.08374 A44 2.18381 -0.00000 0.00000 -0.00000 -0.00000 2.18380 A45 2.03230 0.00000 -0.00001 0.00000 -0.00001 2.03230 A46 2.12904 0.00000 0.00003 0.00002 0.00005 2.12909 A47 1.93538 0.00000 -0.00001 0.00000 -0.00001 1.93537 A48 1.94915 -0.00000 -0.00001 -0.00001 -0.00002 1.94913 A49 1.99289 -0.00000 0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A52 1.93214 0.00000 -0.00000 0.00000 -0.00000 1.93214 A53 2.10040 0.00000 0.00001 0.00000 0.00002 2.10041 A54 2.25064 -0.00000 -0.00001 -0.00000 -0.00002 2.25063 A55 1.99656 0.00000 0.00001 -0.00000 0.00001 1.99656 A56 2.07844 0.00000 0.00001 0.00001 0.00002 2.07846 A57 2.20817 -0.00000 -0.00002 -0.00001 -0.00002 2.20815 A58 2.11655 -0.00000 -0.00001 -0.00000 -0.00002 2.11653 A59 2.08744 0.00000 0.00001 0.00000 0.00001 2.08745 A60 2.07920 0.00000 0.00001 -0.00000 0.00001 2.07921 A61 2.10659 -0.00000 -0.00000 0.00000 -0.00000 2.10659 A62 2.10103 0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07555 -0.00000 0.00001 0.00000 0.00001 2.07556 A64 2.08715 -0.00000 -0.00001 0.00000 -0.00001 2.08714 A65 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00001 -0.00000 0.00001 2.09366 A67 2.09992 0.00000 0.00001 -0.00000 0.00001 2.09993 A68 2.09093 -0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09234 -0.00000 -0.00001 0.00000 -0.00001 2.09233 A70 2.08742 -0.00000 -0.00001 0.00000 -0.00001 2.08741 A71 2.09319 0.00000 0.00001 -0.00000 0.00001 2.09320 A72 2.10257 0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 0.00000 0.00001 -0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00001 0.00000 -0.00000 2.09889 A76 3.14162 0.00000 0.00002 -0.00000 0.00002 3.14164 A77 3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 0.00000 -0.00000 0.00874 D2 3.13788 -0.00000 -0.00001 -0.00002 -0.00003 3.13785 D3 -0.00944 0.00000 -0.00001 -0.00000 -0.00001 -0.00945 D4 3.13011 0.00000 -0.00006 0.00001 -0.00006 3.13006 D5 -0.89727 0.00000 0.00008 0.00003 0.00011 -0.89716 D6 1.64603 0.00000 0.00007 0.00003 0.00010 1.64614 D7 2.86566 0.00000 0.00007 0.00002 0.00009 2.86575 D8 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13451 -0.00000 -0.00000 -0.00000 -0.00000 3.13451 D10 0.00561 -0.00000 -0.00000 -0.00000 -0.00001 0.00560 D11 -3.13095 -0.00000 -0.00002 0.00000 -0.00002 -3.13097 D12 -0.00125 -0.00000 -0.00000 -0.00000 -0.00001 -0.00125 D13 3.13380 0.00000 0.00000 0.00002 0.00002 3.13382 D14 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D15 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D16 -0.00293 0.00000 0.00000 0.00000 0.00001 -0.00292 D17 3.13389 0.00000 0.00002 -0.00000 0.00002 3.13391 D18 -3.13711 -0.00000 -0.00000 -0.00002 -0.00003 -3.13713 D19 -0.00029 0.00000 0.00002 -0.00003 -0.00001 -0.00030 D20 -0.82915 -0.00000 -0.00009 -0.00001 -0.00010 -0.82925 D21 -2.98215 -0.00000 -0.00011 -0.00002 -0.00012 -2.98227 D22 1.22403 -0.00000 -0.00010 -0.00002 -0.00012 1.22391 D23 2.30436 0.00000 -0.00008 0.00001 -0.00007 2.30430 D24 0.15136 -0.00000 -0.00010 0.00001 -0.00008 0.15128 D25 -1.92565 0.00000 -0.00009 0.00001 -0.00008 -1.92573 D26 -0.00542 0.00000 0.00002 -0.00000 0.00002 -0.00541 D27 -3.13530 0.00000 0.00002 0.00002 0.00004 -3.13525 D28 -0.00217 -0.00000 -0.00002 -0.00000 -0.00003 -0.00219 D29 -3.13768 -0.00000 0.00000 -0.00001 -0.00000 -3.13768 D30 1.20671 -0.00000 0.00001 -0.00001 -0.00000 1.20671 D31 -1.29410 -0.00000 0.00002 -0.00001 0.00001 -1.29409 D32 -2.59810 0.00000 0.00002 0.00001 0.00002 -2.59808 D33 -2.96769 0.00000 0.00003 -0.00001 0.00002 -2.96767 D34 0.81468 0.00000 0.00004 -0.00001 0.00003 0.81472 D35 -0.48932 0.00000 0.00004 0.00001 0.00005 -0.48927 D36 -0.86530 -0.00000 0.00002 -0.00001 0.00001 -0.86529 D37 2.91707 -0.00000 0.00003 -0.00001 0.00002 2.91709 D38 1.61307 0.00000 0.00003 0.00001 0.00004 1.61311 D39 -0.04030 -0.00000 -0.00003 -0.00000 -0.00003 -0.04033 D40 -2.56039 0.00000 -0.00003 0.00004 0.00001 -2.56039 D41 2.45145 -0.00000 -0.00003 -0.00000 -0.00003 2.45141 D42 -0.06865 0.00000 -0.00003 0.00004 0.00000 -0.06865 D43 0.07398 0.00000 0.00005 0.00004 0.00009 0.07407 D44 2.66880 0.00000 0.00002 0.00000 0.00002 2.66882 D45 -2.39651 0.00000 0.00004 0.00002 0.00006 -2.39645 D46 0.19831 0.00000 0.00001 -0.00001 -0.00001 0.19830 D47 -2.87207 -0.00000 0.00002 0.00004 0.00006 -2.87201 D48 0.28451 -0.00000 -0.00000 0.00003 0.00003 0.28454 D49 -0.28306 0.00000 0.00003 0.00000 0.00003 -0.28303 D50 2.87353 -0.00000 0.00000 -0.00000 0.00000 2.87353 D51 2.29666 0.00000 0.00003 0.00004 0.00007 2.29673 D52 -0.82994 0.00000 0.00000 0.00004 0.00004 -0.82990 D53 0.06590 -0.00000 -0.00006 -0.00005 -0.00011 0.06579 D54 3.06855 -0.00000 -0.00002 -0.00005 -0.00007 3.06848 D55 -2.48067 -0.00000 -0.00006 -0.00001 -0.00008 -2.48074 D56 0.52198 0.00000 -0.00002 -0.00000 -0.00003 0.52195 D57 1.23373 -0.00000 -0.00008 -0.00005 -0.00012 1.23361 D58 -2.04681 0.00000 -0.00003 -0.00004 -0.00007 -2.04688 D59 -0.20531 -0.00000 -0.00002 -0.00002 -0.00003 -0.20535 D60 -2.55780 -0.00000 -0.00002 -0.00002 -0.00004 -2.55784 D61 2.32219 -0.00000 -0.00001 0.00002 0.00001 2.32220 D62 -0.03029 -0.00000 -0.00002 0.00001 -0.00000 -0.03029 D63 3.13426 0.00000 -0.00001 -0.00000 -0.00001 3.13425 D64 -0.20957 -0.00000 -0.00001 -0.00001 -0.00002 -0.20959 D65 -0.02244 0.00000 0.00002 0.00000 0.00002 -0.02241 D66 2.91692 -0.00000 0.00001 -0.00000 0.00001 2.91693 D67 -2.83270 0.00000 -0.00001 0.00001 -0.00000 -2.83271 D68 0.51041 -0.00000 -0.00003 0.00000 -0.00003 0.51039 D69 0.50699 0.00000 -0.00000 0.00001 0.00001 0.50700 D70 -2.43308 0.00000 -0.00002 0.00001 -0.00001 -2.43310 D71 -0.27125 -0.00000 0.00000 -0.00002 -0.00001 -0.27126 D72 2.65366 -0.00000 0.00003 -0.00001 0.00001 2.65368 D73 2.74433 0.00000 0.00005 0.00002 0.00007 2.74440 D74 -0.25264 -0.00000 0.00001 0.00001 0.00002 -0.25262 D75 -0.11616 -0.00000 -0.00020 -0.00002 -0.00022 -0.11637 D76 3.01229 -0.00000 -0.00020 -0.00004 -0.00025 3.01204 D77 1.20310 0.00000 -0.00017 0.00000 -0.00017 1.20294 D78 -1.95164 -0.00000 -0.00018 -0.00002 -0.00020 -1.95184 D79 -2.73303 0.00000 -0.00017 0.00001 -0.00016 -2.73319 D80 0.39541 -0.00000 -0.00017 -0.00001 -0.00018 0.39523 D81 0.00870 -0.00000 0.00002 0.00000 0.00002 0.00873 D82 -3.13950 -0.00000 -0.00001 0.00001 -0.00000 -3.13950 D83 -3.13063 -0.00000 0.00008 -0.00001 0.00007 -3.13056 D84 0.00436 -0.00000 0.00005 -0.00000 0.00005 0.00440 D85 -3.04598 -0.00000 0.00068 -0.00002 0.00067 -3.04532 D86 0.09683 0.00000 0.00068 -0.00001 0.00067 0.09750 D87 0.10250 -0.00000 0.00071 -0.00002 0.00069 0.10319 D88 -3.03787 0.00000 0.00071 -0.00001 0.00070 -3.03718 D89 -3.13473 0.00000 0.00004 -0.00000 0.00004 -3.13470 D90 0.01354 0.00000 0.00009 -0.00000 0.00008 0.01362 D91 0.00564 -0.00000 0.00004 -0.00001 0.00003 0.00568 D92 -3.12927 -0.00000 0.00009 -0.00001 0.00008 -3.12919 D93 3.13599 -0.00000 -0.00003 -0.00000 -0.00003 3.13595 D94 -0.00439 -0.00000 -0.00002 -0.00000 -0.00002 -0.00442 D95 -0.00441 -0.00000 -0.00004 0.00000 -0.00003 -0.00444 D96 3.13840 0.00000 -0.00003 0.00001 -0.00002 3.13837 D97 -0.00289 0.00000 -0.00002 0.00001 -0.00001 -0.00290 D98 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D99 3.13212 0.00000 -0.00007 0.00001 -0.00006 3.13206 D100 -0.00625 0.00000 -0.00005 0.00000 -0.00004 -0.00629 D101 -0.00116 -0.00000 -0.00001 -0.00000 -0.00001 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13723 0.00000 -0.00003 0.00001 -0.00003 3.13721 D104 -0.00253 0.00000 -0.00002 0.00000 -0.00001 -0.00255 D105 0.00237 0.00000 0.00002 -0.00000 0.00001 0.00238 D106 -3.14045 -0.00000 0.00001 -0.00000 0.00001 -3.14044 D107 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00045 0.00000 0.00001 0.00000 0.00001 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13991 0.00000 0.00001 0.00000 0.00001 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002358 0.000006 NO RMS Displacement 0.000424 0.000004 NO Predicted change in Energy=-1.157264D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636903 5.304893 7.292625 2 9 0 -1.112347 7.928943 3.839655 3 9 0 3.889867 9.619470 3.879469 4 8 0 3.111908 5.625460 4.902893 5 1 0 3.255996 5.387750 3.965292 6 7 0 5.261685 7.451483 0.951911 7 7 0 4.353263 6.048861 2.459981 8 7 0 4.952823 7.085675 3.083768 9 7 0 2.052634 7.543074 8.479008 10 7 0 -0.385702 9.409293 15.450021 11 6 0 4.561723 6.314271 1.182962 12 6 0 5.485916 7.911088 2.171141 13 6 0 4.938227 7.172803 4.535978 14 6 0 3.537405 6.927718 5.062579 15 6 0 2.418953 8.006995 4.925718 16 6 0 1.062346 7.512972 4.591945 17 6 0 0.117035 8.365574 4.153001 18 6 0 0.347494 9.796704 4.257220 19 6 0 1.635666 10.182261 4.203043 20 6 0 2.660476 9.346059 4.363869 21 6 0 3.072413 7.578977 6.295706 22 6 0 2.291752 6.919485 7.363185 23 6 0 1.000776 5.525865 8.868907 24 6 0 1.320356 6.766167 9.349997 25 6 0 0.952476 7.318231 10.667598 26 6 0 0.308911 6.531156 11.632056 27 6 0 -0.038604 7.064138 12.862985 28 6 0 0.260177 8.402494 13.146020 29 6 0 0.906708 9.198276 12.194210 30 6 0 1.248527 8.654630 10.964992 31 6 0 -0.097610 8.960164 14.422273 32 1 0 4.195850 5.665553 0.400374 33 1 0 6.012010 8.816006 2.438617 34 1 0 0.832086 6.462163 4.716983 35 1 0 -0.482314 10.433351 4.558951 36 1 0 3.700048 8.372176 6.689679 37 1 0 0.433130 4.738989 9.343528 38 1 0 0.080406 5.490900 11.427578 39 1 0 -0.536081 6.451632 13.606324 40 1 0 1.136021 10.233560 12.420379 41 1 0 1.748784 9.261426 10.219822 42 1 0 5.324463 8.148111 4.821094 43 1 0 5.582448 6.391202 4.947661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134882 0.000000 3 F 5.944834 5.280304 0.000000 4 O 2.826521 4.927559 4.195799 0.000000 5 H 3.701280 5.055282 4.279791 0.977938 0.000000 6 N 7.612591 7.013937 3.892640 4.854498 4.166802 7 N 5.593437 5.942314 3.870262 2.772733 1.976619 8 N 5.646324 6.169988 2.860617 2.971600 2.557196 9 N 2.567058 5.629351 5.370531 4.193793 5.144621 10 N 9.353082 11.726895 12.337032 11.738509 12.701723 11 C 6.848459 6.469950 4.318203 4.051457 3.210097 12 C 6.916411 6.805977 2.895569 4.280476 3.815593 13 C 4.689022 6.137269 2.741577 2.421640 2.518332 14 C 3.349413 4.911027 2.961336 1.379283 1.911735 15 C 3.676303 3.695363 2.420393 2.480406 2.912645 16 C 3.535449 2.338431 3.597198 2.803586 3.117910 17 C 4.640582 1.341720 3.985139 4.127932 4.330791 18 C 5.572488 2.407078 3.566864 5.045607 5.289942 19 C 5.773581 3.572264 2.345817 4.840817 5.066491 20 C 5.094735 4.064137 1.349370 3.786448 4.022650 21 C 2.868099 4.864862 3.266504 2.399524 3.204061 22 C 1.743764 5.002215 4.688301 2.898309 3.849890 23 C 1.714104 5.960994 7.070993 4.494003 5.399123 24 C 2.543286 6.134653 6.683592 4.928246 5.885727 25 C 3.989037 7.159418 7.746139 6.384391 7.345329 26 C 4.700846 8.043339 9.080944 7.345660 8.292886 27 C 6.077103 9.128050 10.132432 8.680932 9.635020 28 C 6.764078 9.418944 10.026198 9.153875 10.116787 29 C 6.302155 8.688290 8.843731 8.413753 9.367730 30 C 4.985765 7.541271 7.623138 7.028307 7.981117 31 C 8.197648 10.681054 11.290943 10.584888 11.548042 32 H 7.360802 6.717778 5.275527 4.631330 3.697180 33 H 7.418279 7.314796 2.687954 4.966168 4.656101 34 H 2.936142 2.588817 4.474376 2.435615 2.755856 35 H 6.185882 2.680744 4.498896 6.012698 6.307574 36 H 3.745442 5.610546 3.080431 3.329108 4.065250 37 H 2.444488 6.546520 8.100868 5.261266 6.108591 38 H 4.422117 8.058740 9.409093 7.195806 8.110532 39 H 6.774930 9.894562 11.146117 9.473125 10.414471 40 H 7.129972 9.164892 8.994883 9.036112 9.973197 41 H 4.922921 7.118154 6.701680 6.583927 7.509740 42 H 5.271665 6.514889 2.260447 3.356465 3.553947 43 H 4.716592 6.957916 3.798365 2.586877 2.717414 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183128 6.614699 6.142387 0.000000 10 N 15.681875 14.229948 13.668331 7.617302 0.000000 11 C 1.355205 1.320861 2.088322 7.812667 15.414446 12 C 1.322134 2.198686 1.341038 7.191108 14.596204 13 C 3.609407 2.432116 1.454894 4.900126 12.347569 14 C 4.488325 2.865577 2.438043 3.775605 11.377519 15 C 4.917404 3.695362 3.265288 3.602121 10.981507 16 C 5.557704 4.185574 4.194400 4.011338 11.117135 17 C 6.127802 5.116552 5.115295 4.810133 11.356265 18 C 6.369804 5.772571 5.471355 5.080339 11.223479 19 C 5.583460 5.244864 4.673880 5.042127 11.453294 20 C 4.690114 4.166753 3.464513 4.533717 11.497216 21 C 5.776271 4.323727 3.754442 2.409988 9.955406 22 C 7.085757 5.389733 5.042056 1.300423 8.874955 23 C 9.194682 7.251691 7.177709 2.308150 7.766235 24 C 9.302235 7.562101 7.250002 1.377838 6.863457 25 C 10.629280 8.974498 8.577373 2.459843 5.388398 26 C 11.808576 10.035754 9.744057 3.742494 4.831461 27 C 13.042882 11.337626 10.979430 4.880770 3.508986 28 C 13.214227 11.682652 11.180512 5.072722 2.596002 29 C 12.182217 10.795961 10.189911 4.225586 3.509296 30 C 10.854252 9.421497 8.848565 2.839412 4.832775 31 C 14.575624 13.091309 12.553178 6.477199 1.158007 32 H 2.151683 2.100877 3.128955 8.566375 16.170903 33 H 2.152953 3.226296 2.128882 7.333712 14.511352 34 H 5.897107 4.202804 4.476229 4.100114 11.196727 35 H 7.409170 6.856546 6.551627 5.490584 10.939536 36 H 6.017339 4.869787 4.028290 2.569646 9.721757 37 H 10.054441 8.029098 8.069643 3.351579 7.731202 38 H 11.850280 9.949192 9.793003 4.098191 5.634812 39 H 13.955213 12.178213 11.885043 5.846543 3.488494 40 H 12.501473 11.272616 10.566431 4.859352 3.489096 41 H 10.075244 8.793123 8.119299 2.464852 5.650918 42 H 3.931896 3.305288 2.070069 4.944823 12.131392 43 H 4.146457 2.795826 2.086340 5.124139 12.450994 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059183 3.622724 1.516470 0.000000 15 C 4.633033 4.123488 2.682260 1.560289 0.000000 16 C 5.030277 5.058336 3.891183 2.586491 1.481839 17 C 5.725751 5.741011 4.981292 3.820169 2.454485 18 C 6.272011 5.857529 5.295036 4.365228 2.817959 19 C 5.713497 4.910323 4.480469 3.866195 2.422309 20 C 4.787969 3.853610 3.152906 2.665628 1.472107 21 C 5.473360 4.790337 2.596707 1.470020 1.577047 22 C 6.611672 6.176024 3.880864 2.616201 2.672097 23 C 8.507389 8.406297 6.081957 4.784120 4.869905 24 C 8.798359 8.378467 6.035655 4.829426 4.724491 25 C 10.197691 9.648488 7.314652 6.184706 5.966082 26 C 11.283484 10.872649 8.496859 7.330652 7.183687 27 C 12.575700 12.064542 9.701531 8.582120 8.362343 28 C 12.883273 12.165434 9.875684 8.846310 8.508237 29 C 11.955091 11.094499 8.888432 7.933232 7.519110 30 C 10.589742 9.789797 7.559227 6.561986 6.185641 31 C 14.282489 13.504316 11.238023 10.244415 9.870470 32 H 1.080344 3.137246 4.463871 4.874707 5.396152 33 H 3.152567 1.080367 2.872638 4.071176 4.444122 34 H 5.140172 5.498984 4.171111 2.766754 2.224461 35 H 7.335287 6.905303 6.325660 5.357354 3.799878 36 H 5.941497 4.880482 2.758625 2.181826 2.210456 37 H 9.280173 9.329308 7.023666 5.723074 5.842979 38 H 11.212149 10.989016 8.597754 7.384341 7.353483 39 H 13.429311 13.006070 10.618819 9.477105 9.300769 40 H 12.384498 11.373756 9.273014 8.416202 7.922970 41 H 9.912779 8.976126 6.844047 5.936541 5.481812 42 H 4.144966 2.665426 1.087058 2.177442 2.910815 43 H 3.901379 3.166770 1.093344 2.117370 3.552318 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416296 1.453308 0.000000 19 C 2.757725 2.368353 1.345726 0.000000 20 C 2.442590 2.734027 2.358886 1.332417 0.000000 21 C 2.635816 3.734190 4.061887 3.636011 2.650333 22 C 3.089245 4.138338 4.658921 4.589407 3.875579 23 C 4.716438 5.575367 6.319375 6.622341 6.135458 24 C 4.823209 5.569098 6.005580 6.185487 5.771762 25 C 6.079766 6.650929 6.899404 7.103512 6.838592 26 C 7.148062 7.703128 8.065576 8.383382 8.141258 27 C 8.356054 8.808052 9.037432 9.355238 9.204736 28 C 8.637530 8.994234 8.997901 9.221517 9.153028 29 C 7.788383 8.122686 7.979139 8.084452 8.025695 30 C 6.477173 6.911371 6.863702 6.943161 6.785756 31 C 10.003760 10.288710 10.209125 10.436975 10.436831 32 H 5.549872 6.165149 6.837508 6.435487 5.622525 33 H 5.552827 6.155707 6.029579 4.912457 3.901324 34 H 1.082984 2.110059 3.400791 3.840444 3.432864 35 H 3.303888 2.190825 1.088551 2.162303 3.331274 36 H 3.477957 4.390074 4.380154 3.704246 2.727370 37 H 5.537909 6.339843 7.173447 7.582868 7.140249 38 H 7.195753 7.822056 8.368113 8.753377 8.450739 39 H 9.216314 9.667215 9.968750 10.346776 10.198954 40 H 8.288028 8.536817 8.212782 8.232672 8.247362 41 H 5.933067 6.345981 6.148395 6.087887 5.927101 42 H 4.315270 5.254612 5.273143 4.257579 2.956512 43 H 4.670784 5.865182 6.283223 5.523013 4.196416 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865754 3.587729 2.539724 1.475189 0.000000 26 C 6.100123 4.722893 3.020643 2.507199 1.401372 27 C 7.285097 5.974888 4.404459 3.778444 2.422092 28 C 7.450749 6.306171 5.207416 4.267474 2.792397 29 C 6.488818 5.518156 4.955108 3.765077 2.422233 30 C 5.126969 4.131835 3.774138 2.485891 1.400732 31 C 8.831637 7.726846 6.621234 5.705457 4.230392 32 H 6.299067 7.326573 9.052296 9.464437 10.893425 33 H 5.004858 6.456661 8.791252 8.601199 9.775394 34 H 2.959511 3.056493 4.259528 4.668580 6.013082 35 H 4.878510 5.282653 6.697664 6.296982 7.005581 36 H 1.085498 2.132421 4.487381 3.914012 4.948110 37 H 4.931588 3.482929 1.080121 2.212841 2.945398 38 H 6.296688 4.842540 2.719394 2.734982 2.162687 39 H 8.230266 6.869666 5.065777 4.654204 3.406304 40 H 6.950399 6.155812 5.898613 4.635088 3.406622 41 H 4.470047 3.733615 4.042141 2.677025 2.147234 42 H 2.751386 4.143560 6.477286 6.201098 7.347420 43 H 3.086796 4.116129 6.092347 6.138940 7.417122 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916722 13.236439 13.617337 12.743358 11.368045 33 H 11.057359 12.179754 12.161540 11.017343 9.768105 34 H 6.935179 8.214488 8.668369 7.962463 6.634602 35 H 8.116772 8.972484 8.855136 7.858243 6.870009 36 H 6.270268 7.334725 7.315598 6.227765 4.936399 37 H 2.909409 4.244459 5.283004 5.313748 4.315815 38 H 1.084509 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874707 3.408941 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611592 9.726742 9.747621 8.659230 7.390352 43 H 8.515334 9.731465 9.979226 9.069437 7.753337 31 32 33 34 35 31 C 0.000000 32 H 15.030034 0.000000 33 H 13.451998 4.168719 0.000000 34 H 10.064641 5.530155 6.128877 0.000000 35 H 9.980151 7.868347 7.020531 4.186043 0.000000 36 H 8.634869 6.864909 4.859391 3.970501 5.126460 37 H 6.625229 9.746619 9.768508 4.953121 7.493729 38 H 4.586467 11.771432 11.271276 6.822056 8.480714 39 H 2.674091 14.050132 13.159994 8.994019 9.884935 40 H 2.674128 13.217782 11.199120 8.582431 8.028760 41 H 4.600057 10.739646 8.883729 6.241590 6.196505 42 H 11.056263 5.194191 2.568073 4.799449 6.245775 43 H 11.341556 4.809058 3.515608 4.756488 7.298726 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.622027 2.243446 0.000000 39 H 8.335062 4.695099 2.459674 0.000000 40 H 6.548275 6.336512 4.959113 4.301787 0.000000 41 H 4.130389 4.790749 4.296396 4.958220 2.482534 42 H 2.486069 7.483292 8.843446 10.695994 8.924197 43 H 3.240727 6.969141 8.548235 10.602476 9.506626 41 42 43 41 H 0.000000 42 H 6.570481 0.000000 43 H 7.122559 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471542843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000743 0.000513 -0.000350 Rot= 1.000000 -0.000011 0.000002 0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000121 -0.000000059 -0.000001204 2 9 0.000000181 0.000001512 -0.000000008 3 9 0.000000248 0.000001315 0.000000998 4 8 -0.000000034 0.000000514 -0.000000722 5 1 -0.000000032 0.000001529 -0.000000853 6 7 0.000000078 0.000002508 0.000000136 7 7 0.000000093 0.000001888 -0.000000688 8 7 0.000000139 0.000001530 -0.000000399 9 7 -0.000000105 -0.000000474 0.000000020 10 7 -0.000000219 -0.000003851 0.000000779 11 6 0.000000054 0.000002559 -0.000000669 12 6 0.000000202 0.000002340 0.000000459 13 6 0.000000224 0.000000925 -0.000000040 14 6 0.000000351 0.000001228 -0.000000669 15 6 -0.000000130 0.000000585 0.000000487 16 6 0.000000172 0.000001254 -0.000000059 17 6 -0.000000083 0.000001659 0.000000388 18 6 -0.000000039 0.000001069 0.000000829 19 6 0.000000094 0.000001140 0.000001206 20 6 0.000000407 0.000001327 0.000000971 21 6 -0.000000376 0.000000200 -0.000000050 22 6 0.000000100 -0.000000269 -0.000000239 23 6 -0.000000224 -0.000001275 -0.000000891 24 6 0.000000094 -0.000000954 -0.000000619 25 6 -0.000000210 -0.000001534 -0.000000222 26 6 -0.000000288 -0.000002385 -0.000000291 27 6 -0.000000351 -0.000002867 -0.000000405 28 6 -0.000000112 -0.000002780 0.000000305 29 6 0.000000002 -0.000002304 0.000000584 30 6 -0.000000039 -0.000001791 0.000000504 31 6 -0.000000090 -0.000003327 0.000000571 32 1 0.000000080 0.000002909 -0.000000781 33 1 0.000000211 0.000001913 0.000000694 34 1 -0.000000010 0.000001006 -0.000000393 35 1 0.000000245 0.000001170 0.000001226 36 1 0.000000112 -0.000000036 0.000000298 37 1 -0.000000203 -0.000001099 -0.000001573 38 1 -0.000000196 -0.000001829 -0.000000887 39 1 -0.000000252 -0.000003000 -0.000000594 40 1 -0.000000049 -0.000002498 0.000001164 41 1 0.000000018 -0.000001442 0.000000734 42 1 0.000000132 0.000000857 0.000000325 43 1 -0.000000074 0.000000839 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003851 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 0.000000615 RMS 0.000000123 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 23 24 25 26 27 28 29 30 43 44 46 73 74 75 DE= -1.19D-09 DEPred=-1.16D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.52D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00011 0.00037 0.00237 0.00576 0.00633 Eigenvalues --- 0.00964 0.01355 0.01520 0.01588 0.01727 Eigenvalues --- 0.01786 0.01868 0.01903 0.01985 0.02080 Eigenvalues --- 0.02100 0.02119 0.02142 0.02151 0.02180 Eigenvalues --- 0.02193 0.02206 0.02224 0.02248 0.02363 Eigenvalues --- 0.02462 0.02496 0.02504 0.02574 0.02628 Eigenvalues --- 0.02952 0.03166 0.04332 0.05204 0.05667 Eigenvalues --- 0.05686 0.05944 0.06648 0.06735 0.07459 Eigenvalues --- 0.07889 0.08187 0.09089 0.10286 0.12519 Eigenvalues --- 0.13209 0.13500 0.14659 0.15429 0.15778 Eigenvalues --- 0.15971 0.15987 0.16007 0.16037 0.16053 Eigenvalues --- 0.16182 0.17151 0.18300 0.19571 0.20482 Eigenvalues --- 0.21191 0.21963 0.22209 0.22904 0.23162 Eigenvalues --- 0.23847 0.23923 0.24331 0.24704 0.24811 Eigenvalues --- 0.25129 0.25990 0.26605 0.27612 0.28774 Eigenvalues --- 0.29415 0.30064 0.30234 0.31996 0.32559 Eigenvalues --- 0.33214 0.33767 0.34279 0.34893 0.34999 Eigenvalues --- 0.35065 0.35234 0.35289 0.35397 0.35430 Eigenvalues --- 0.35447 0.35493 0.35565 0.35745 0.35954 Eigenvalues --- 0.36156 0.37063 0.38368 0.40338 0.42164 Eigenvalues --- 0.42519 0.44170 0.45813 0.45906 0.45953 Eigenvalues --- 0.46511 0.47388 0.47743 0.49065 0.50159 Eigenvalues --- 0.50423 0.51556 0.51898 0.52319 0.53939 Eigenvalues --- 0.54794 0.55167 0.56386 0.59056 0.60806 Eigenvalues --- 0.64033 0.69191 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.65493287D-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: 0.69577 0.30423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021899 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60647 0.00000 0.00000 -0.00001 -0.00000 2.60646 R7 2.56097 0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53420 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 0.00000 -0.00000 -0.00000 -0.00000 2.18831 R16 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 -0.00001 0.00005 0.00004 2.94856 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00001 -0.00001 2.80026 R24 2.78188 0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98019 -0.00000 0.00000 -0.00003 -0.00002 2.98016 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54463 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00001 -0.00001 2.74635 R29 2.54305 0.00000 -0.00000 0.00001 0.00001 2.54306 R30 2.05706 -0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 0.00000 2.79263 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78771 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00001 0.00001 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00001 -0.00001 2.09740 A7 2.27367 -0.00000 -0.00000 0.00001 0.00001 2.27367 A8 1.94953 -0.00000 0.00000 0.00000 0.00000 1.94954 A9 1.99870 -0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 0.00000 0.00000 1.92430 A13 2.21688 0.00000 -0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A15 1.92432 -0.00000 -0.00000 0.00000 0.00000 1.92432 A16 1.88805 -0.00000 -0.00000 0.00001 0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00001 -0.00000 1.90405 A18 1.96290 0.00000 -0.00000 0.00001 0.00001 1.96290 A19 1.87339 0.00000 0.00000 -0.00001 -0.00001 1.87338 A20 1.91057 -0.00000 0.00000 -0.00000 0.00000 1.91057 A21 1.97943 -0.00000 -0.00000 -0.00000 -0.00001 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 0.00000 2.00623 A23 2.00184 -0.00000 -0.00000 0.00000 0.00000 2.00185 A24 2.11754 0.00000 0.00000 0.00001 0.00001 2.11755 A25 2.10818 0.00000 0.00000 0.00001 0.00001 2.10819 A26 2.03241 0.00000 0.00001 -0.00004 -0.00003 2.03238 A27 2.14727 -0.00000 -0.00000 -0.00002 -0.00002 2.14725 A28 1.94710 0.00000 0.00000 0.00001 0.00001 1.94711 A29 2.07662 -0.00000 -0.00001 0.00003 0.00002 2.07664 A30 2.10650 0.00000 -0.00000 0.00002 0.00002 2.10652 A31 2.10021 0.00000 -0.00000 0.00001 0.00001 2.10022 A32 2.08532 -0.00000 -0.00000 0.00000 0.00000 2.08532 A33 2.09756 -0.00000 0.00000 -0.00001 -0.00001 2.09755 A34 2.10985 -0.00000 0.00000 -0.00001 -0.00001 2.10984 A35 2.07431 0.00000 -0.00000 0.00000 0.00000 2.07431 A36 2.08152 -0.00000 0.00000 0.00000 0.00000 2.08152 A37 2.01644 0.00000 -0.00000 0.00002 0.00001 2.01645 A38 2.06568 0.00000 0.00000 -0.00001 -0.00000 2.06567 A39 2.18132 -0.00000 -0.00000 -0.00001 -0.00001 2.18131 A40 2.15505 0.00000 0.00001 -0.00002 -0.00001 2.15504 A41 2.06099 0.00000 0.00000 -0.00001 -0.00001 2.06098 A42 2.12970 0.00000 0.00000 -0.00001 -0.00001 2.12969 A43 2.08374 -0.00000 -0.00001 0.00002 0.00002 2.08375 A44 2.18380 0.00000 0.00000 0.00001 0.00001 2.18381 A45 2.03230 -0.00000 0.00000 -0.00001 -0.00001 2.03228 A46 2.12909 -0.00000 -0.00001 0.00001 -0.00000 2.12908 A47 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A48 1.94913 0.00000 0.00001 -0.00001 -0.00001 1.94912 A49 1.99289 0.00000 0.00000 -0.00000 0.00000 1.99289 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A52 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A53 2.10041 -0.00000 -0.00001 -0.00001 -0.00001 2.10040 A54 2.25063 0.00000 0.00000 0.00001 0.00001 2.25064 A55 1.99656 0.00000 -0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 -0.00000 -0.00001 -0.00001 -0.00002 2.07844 A57 2.20815 0.00000 0.00001 0.00001 0.00002 2.20817 A58 2.11653 0.00000 0.00001 0.00001 0.00002 2.11654 A59 2.08745 -0.00000 -0.00000 -0.00001 -0.00001 2.08743 A60 2.07921 0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07556 -0.00000 -0.00000 -0.00000 -0.00001 2.07555 A64 2.08714 -0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 0.00000 0.00000 0.00000 0.00000 2.10238 A66 2.09366 0.00000 -0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 0.00000 -0.00000 -0.00000 -0.00000 2.09992 A68 2.09092 -0.00000 0.00000 -0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09234 A70 2.08741 -0.00000 0.00000 -0.00000 0.00000 2.08742 A71 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00002 0.00001 3.14165 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00874 -0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00001 0.00002 0.00003 3.13787 D3 -0.00945 0.00000 0.00000 0.00000 0.00000 -0.00945 D4 3.13006 -0.00000 0.00002 0.00001 0.00002 3.13008 D5 -0.89716 -0.00000 -0.00003 0.00008 0.00005 -0.89711 D6 1.64614 0.00000 -0.00003 0.00010 0.00006 1.64620 D7 2.86575 -0.00000 -0.00003 0.00007 0.00004 2.86580 D8 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D9 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D11 -3.13097 0.00000 0.00001 -0.00000 0.00000 -3.13097 D12 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D13 3.13382 -0.00000 -0.00001 -0.00004 -0.00005 3.13377 D14 0.00508 0.00000 -0.00000 0.00000 0.00000 0.00509 D15 -3.13623 0.00000 -0.00000 0.00000 -0.00000 -3.13623 D16 -0.00292 0.00000 -0.00000 -0.00000 -0.00000 -0.00293 D17 3.13391 0.00000 -0.00001 0.00001 -0.00000 3.13391 D18 -3.13713 0.00000 0.00001 0.00004 0.00005 -3.13708 D19 -0.00030 0.00000 0.00000 0.00005 0.00006 -0.00025 D20 -0.82925 0.00000 0.00003 -0.00009 -0.00006 -0.82931 D21 -2.98227 0.00000 0.00004 -0.00011 -0.00007 -2.98234 D22 1.22391 0.00000 0.00004 -0.00011 -0.00007 1.22384 D23 2.30430 -0.00000 0.00002 -0.00015 -0.00012 2.30417 D24 0.15128 -0.00000 0.00003 -0.00016 -0.00013 0.15114 D25 -1.92573 -0.00000 0.00002 -0.00016 -0.00013 -1.92586 D26 -0.00541 -0.00000 -0.00000 -0.00000 -0.00001 -0.00541 D27 -3.13525 -0.00000 -0.00001 -0.00002 -0.00003 -3.13528 D28 -0.00219 0.00000 0.00001 0.00000 0.00001 -0.00218 D29 -3.13768 0.00000 0.00000 -0.00000 -0.00000 -3.13769 D30 1.20671 0.00000 0.00000 0.00001 0.00001 1.20672 D31 -1.29409 0.00000 -0.00000 0.00000 -0.00000 -1.29409 D32 -2.59808 0.00000 -0.00001 0.00002 0.00001 -2.59806 D33 -2.96767 0.00000 -0.00001 0.00003 0.00002 -2.96765 D34 0.81472 -0.00000 -0.00001 0.00002 0.00001 0.81472 D35 -0.48927 -0.00000 -0.00001 0.00003 0.00002 -0.48925 D36 -0.86529 0.00000 -0.00000 0.00002 0.00002 -0.86527 D37 2.91709 0.00000 -0.00001 0.00001 0.00001 2.91710 D38 1.61311 -0.00000 -0.00001 0.00003 0.00002 1.61313 D39 -0.04033 -0.00000 0.00001 -0.00006 -0.00005 -0.04037 D40 -2.56039 -0.00000 -0.00000 0.00004 0.00003 -2.56035 D41 2.45141 0.00000 0.00001 -0.00005 -0.00004 2.45138 D42 -0.06865 -0.00000 -0.00000 0.00004 0.00004 -0.06860 D43 0.07407 -0.00000 -0.00003 0.00004 0.00001 0.07408 D44 2.66882 -0.00000 -0.00001 -0.00001 -0.00002 2.66881 D45 -2.39645 -0.00000 -0.00002 0.00003 0.00001 -2.39644 D46 0.19830 -0.00000 0.00000 -0.00001 -0.00001 0.19829 D47 -2.87201 0.00000 -0.00002 0.00018 0.00016 -2.87186 D48 0.28454 0.00000 -0.00001 0.00016 0.00015 0.28469 D49 -0.28303 0.00000 -0.00001 0.00008 0.00007 -0.28295 D50 2.87353 0.00000 -0.00000 0.00007 0.00007 2.87360 D51 2.29673 0.00000 -0.00002 0.00019 0.00017 2.29690 D52 -0.82990 0.00000 -0.00001 0.00017 0.00016 -0.82974 D53 0.06579 -0.00000 0.00003 -0.00021 -0.00018 0.06561 D54 3.06848 -0.00000 0.00002 -0.00019 -0.00017 3.06831 D55 -2.48074 -0.00000 0.00002 -0.00011 -0.00009 -2.48083 D56 0.52195 -0.00000 0.00001 -0.00009 -0.00008 0.52187 D57 1.23361 0.00000 0.00004 -0.00022 -0.00018 1.23342 D58 -2.04688 -0.00000 0.00002 -0.00019 -0.00017 -2.04706 D59 -0.20535 0.00000 0.00001 -0.00008 -0.00007 -0.20542 D60 -2.55784 0.00000 0.00001 -0.00008 -0.00006 -2.55790 D61 2.32220 -0.00000 -0.00000 0.00003 0.00003 2.32222 D62 -0.03029 -0.00000 0.00000 0.00003 0.00003 -0.03026 D63 3.13425 -0.00000 0.00000 -0.00002 -0.00002 3.13423 D64 -0.20959 -0.00000 0.00001 -0.00003 -0.00003 -0.20962 D65 -0.02241 -0.00000 -0.00001 0.00000 -0.00001 -0.02242 D66 2.91693 -0.00000 -0.00000 -0.00001 -0.00002 2.91691 D67 -2.83271 -0.00000 0.00000 -0.00003 -0.00003 -2.83274 D68 0.51039 0.00000 0.00001 -0.00003 -0.00002 0.51036 D69 0.50700 -0.00000 -0.00000 -0.00002 -0.00002 0.50697 D70 -2.43310 -0.00000 0.00000 -0.00002 -0.00001 -2.43311 D71 -0.27126 0.00000 0.00000 0.00001 0.00002 -0.27125 D72 2.65368 -0.00000 -0.00000 0.00001 0.00001 2.65369 D73 2.74440 -0.00000 -0.00002 0.00007 0.00004 2.74445 D74 -0.25262 0.00000 -0.00001 0.00004 0.00004 -0.25258 D75 -0.11637 -0.00000 0.00007 -0.00008 -0.00002 -0.11639 D76 3.01204 0.00000 0.00007 -0.00007 0.00001 3.01205 D77 1.20294 -0.00000 0.00005 -0.00004 0.00001 1.20295 D78 -1.95184 0.00000 0.00006 -0.00002 0.00004 -1.95180 D79 -2.73319 -0.00000 0.00005 -0.00004 0.00001 -2.73318 D80 0.39523 0.00000 0.00006 -0.00002 0.00003 0.39526 D81 0.00873 -0.00000 -0.00001 -0.00000 -0.00001 0.00872 D82 -3.13950 -0.00000 0.00000 0.00001 0.00001 -3.13949 D83 -3.13056 0.00000 -0.00002 -0.00001 -0.00003 -3.13059 D84 0.00440 0.00000 -0.00001 -0.00000 -0.00002 0.00439 D85 -3.04532 -0.00000 -0.00020 -0.00010 -0.00031 -3.04562 D86 0.09750 -0.00000 -0.00020 -0.00011 -0.00032 0.09718 D87 0.10319 -0.00000 -0.00021 -0.00011 -0.00032 0.10287 D88 -3.03718 -0.00000 -0.00021 -0.00012 -0.00033 -3.03751 D89 -3.13470 0.00000 -0.00001 -0.00001 -0.00002 -3.13472 D90 0.01362 -0.00000 -0.00002 -0.00001 -0.00004 0.01358 D91 0.00568 0.00000 -0.00001 -0.00000 -0.00001 0.00566 D92 -3.12919 0.00000 -0.00002 -0.00001 -0.00003 -3.12922 D93 3.13595 0.00000 0.00001 0.00001 0.00002 3.13598 D94 -0.00442 0.00000 0.00001 0.00001 0.00002 -0.00440 D95 -0.00444 -0.00000 0.00001 0.00001 0.00002 -0.00443 D96 3.13837 -0.00000 0.00001 0.00000 0.00001 3.13838 D97 -0.00290 -0.00000 0.00000 -0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13206 -0.00000 0.00002 0.00000 0.00002 3.13208 D100 -0.00629 0.00000 0.00001 0.00000 0.00002 -0.00628 D101 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00116 D102 -3.14092 0.00000 0.00000 0.00001 0.00001 -3.14091 D103 3.13721 -0.00000 0.00001 0.00000 0.00001 3.13721 D104 -0.00255 -0.00000 0.00000 0.00000 0.00001 -0.00254 D105 0.00238 0.00000 -0.00000 -0.00000 -0.00001 0.00237 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00001 -3.14045 D107 -3.14105 0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00001 -3.13990 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001209 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-1.193231D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636957 5.304842 7.292660 2 9 0 -1.112299 7.928685 3.839461 3 9 0 3.889847 9.619523 3.879650 4 8 0 3.111964 5.625465 4.902910 5 1 0 3.256098 5.387748 3.965316 6 7 0 5.261547 7.451661 0.951928 7 7 0 4.353345 6.048896 2.459999 8 7 0 4.952824 7.085754 3.083790 9 7 0 2.052631 7.543034 8.479038 10 7 0 -0.385565 9.409389 15.450035 11 6 0 4.561717 6.314369 1.182979 12 6 0 5.485783 7.911254 2.171161 13 6 0 4.938233 7.172857 4.536001 14 6 0 3.537418 6.927733 5.062606 15 6 0 2.418915 8.006991 4.925779 16 6 0 1.062352 7.512890 4.591962 17 6 0 0.117036 8.365408 4.152863 18 6 0 0.347413 9.796554 4.256976 19 6 0 1.635571 10.182184 4.202906 20 6 0 2.660409 9.346049 4.363902 21 6 0 3.072404 7.578968 6.295737 22 6 0 2.291771 6.919448 7.363221 23 6 0 1.000811 5.525807 8.868937 24 6 0 1.320356 6.766122 9.350024 25 6 0 0.952470 7.318206 10.667617 26 6 0 0.308581 6.531264 11.631968 27 6 0 -0.038903 7.064276 12.862893 28 6 0 0.260234 8.402530 13.146037 29 6 0 0.907078 9.198181 12.194330 30 6 0 1.248861 8.654506 10.965114 31 6 0 -0.097512 8.960226 14.422292 32 1 0 4.195878 5.665637 0.400387 33 1 0 6.011793 8.816220 2.438637 34 1 0 0.832120 6.462084 4.717083 35 1 0 -0.482460 10.433183 4.558569 36 1 0 3.700028 8.372175 6.689715 37 1 0 0.433200 4.738904 9.343553 38 1 0 0.079780 5.491090 11.427408 39 1 0 -0.536629 6.451873 13.606150 40 1 0 1.136661 10.233387 12.420580 41 1 0 1.749360 9.261203 10.220024 42 1 0 5.324456 8.148165 4.821133 43 1 0 5.582466 6.391257 4.947665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134933 0.000000 3 F 5.944798 5.280342 0.000000 4 O 2.826544 4.927488 4.195791 0.000000 5 H 3.701312 5.055204 4.279824 0.977940 0.000000 6 N 7.612580 7.013652 3.892653 4.854478 4.166782 7 N 5.593478 5.942204 3.870352 2.772748 1.976625 8 N 5.646345 6.169869 2.860646 2.971600 2.557184 9 N 2.567057 5.629492 5.370432 4.193799 5.144635 10 N 9.353110 11.727150 12.336819 11.738511 12.701735 11 C 6.848472 6.469727 4.318274 4.051452 3.210089 12 C 6.916401 6.805749 2.895537 4.280455 3.815569 13 C 4.689038 6.137212 2.741547 2.421632 2.518307 14 C 3.349428 4.910993 2.961305 1.379281 1.911737 15 C 3.676301 3.695360 2.420390 2.480424 2.912696 16 C 3.535452 2.338428 3.597224 2.803564 3.117922 17 C 4.640642 1.341719 3.985167 4.127887 4.330744 18 C 5.572591 2.407075 3.566870 5.045587 5.289904 19 C 5.773651 3.572274 2.345815 4.840809 5.066476 20 C 5.094745 4.064146 1.349373 3.786446 4.022668 21 C 2.868103 4.864908 3.266428 2.399522 3.204068 22 C 1.743763 5.002313 4.688232 2.898316 3.849908 23 C 1.714105 5.961098 7.070928 4.494026 5.399155 24 C 2.543290 6.134791 6.683500 4.928264 5.885754 25 C 3.989046 7.159585 7.746014 6.384405 7.345352 26 C 4.700881 8.043310 9.080817 7.345723 8.292951 27 C 6.077138 9.128072 10.132276 8.680983 9.635074 28 C 6.764100 9.419168 10.026020 9.153884 10.116805 29 C 6.302157 8.688690 8.843548 8.413717 9.367709 30 C 4.985758 7.541672 7.622982 7.028268 7.981095 31 C 8.197674 10.681300 11.290748 10.584895 11.548058 32 H 7.360821 6.717541 5.275618 4.631328 3.697178 33 H 7.418254 7.314554 2.687837 4.966141 4.656073 34 H 2.936081 2.588803 4.474418 2.435601 2.755907 35 H 6.186037 2.680732 4.498894 6.012703 6.307549 36 H 3.745442 5.610626 3.080320 3.329099 4.065246 37 H 2.444480 6.546624 8.100808 5.261282 6.108616 38 H 4.422174 8.058526 9.408996 7.195920 8.110640 39 H 6.774977 9.894472 11.145963 9.473203 10.414549 40 H 7.129966 9.165428 8.994684 9.036046 9.973150 41 H 4.922894 7.118727 6.701524 6.583843 7.509680 42 H 5.271677 6.514880 2.260395 3.356459 3.553931 43 H 4.716602 6.957850 3.798331 2.586855 2.717356 6 7 8 9 10 6 N 0.000000 7 N 2.250969 0.000000 8 N 2.184957 1.350395 0.000000 9 N 8.183085 6.614723 6.142387 0.000000 10 N 15.681763 14.229941 13.668273 7.617275 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414397 12 C 1.322133 2.198686 1.341039 7.191066 14.596083 13 C 3.609410 2.432112 1.454893 4.900129 12.347512 14 C 4.488296 2.865599 2.438044 3.775605 11.377482 15 C 4.917362 3.695434 3.265317 3.602092 10.981429 16 C 5.557593 4.185592 4.194378 4.011350 11.117146 17 C 6.127554 5.116477 5.115201 4.810262 11.356435 18 C 6.369504 5.772483 5.471254 5.080544 11.223712 19 C 5.583218 5.244816 4.673807 5.042257 11.453389 20 C 4.690009 4.166785 3.464503 4.533718 11.497144 21 C 5.776232 4.323751 3.754443 2.409986 9.955359 22 C 7.085725 5.389762 5.042062 1.300421 8.874936 23 C 9.194663 7.251730 7.177727 2.308149 7.766279 24 C 9.302203 7.562135 7.250013 1.377838 6.863465 25 C 10.629231 8.974524 8.577371 2.459833 5.388405 26 C 11.808567 10.035826 9.744116 3.742507 4.831468 27 C 13.042850 11.337682 10.979465 4.880769 3.508993 28 C 13.214143 11.682660 11.180479 5.072701 2.596003 29 C 12.182091 10.795924 10.189816 4.225542 3.509294 30 C 10.854141 9.421465 8.848479 2.839364 4.832776 31 C 14.575527 13.091311 12.553133 6.477176 1.158006 32 H 2.151681 2.100877 3.128955 8.566372 16.170875 33 H 2.152950 3.226296 2.128884 7.333649 14.511186 34 H 5.897074 4.202878 4.476250 4.100050 11.196679 35 H 7.408843 6.856455 6.551532 5.490876 10.939907 36 H 6.017299 4.869799 4.028283 2.569643 9.721682 37 H 10.054420 8.029131 8.069656 3.351580 7.731295 38 H 11.850326 9.949318 9.793133 4.098231 5.634815 39 H 13.955206 12.178298 11.885115 5.846553 3.488500 40 H 12.501307 11.272542 10.566283 4.859296 3.489089 41 H 10.075094 8.793046 8.119150 2.464774 5.650918 42 H 3.931899 3.305290 2.070069 4.944824 12.131306 43 H 4.146488 2.795789 2.086338 5.124150 12.450955 11 12 13 14 15 11 C 0.000000 12 C 2.092950 0.000000 13 C 3.481597 2.537224 0.000000 14 C 4.059177 3.622692 1.516470 0.000000 15 C 4.633047 4.123442 2.682288 1.560310 0.000000 16 C 5.030226 5.058233 3.891170 2.586478 1.481835 17 C 5.725571 5.740806 4.981256 3.820151 2.454488 18 C 6.271796 5.857289 5.295022 4.365238 2.817970 19 C 5.713343 4.910117 4.480466 3.866207 2.422321 20 C 4.787935 3.853503 3.152913 2.665630 1.472108 21 C 5.473350 4.790297 2.596712 1.470019 1.577033 22 C 6.611669 6.175993 3.880870 2.616206 2.672085 23 C 8.507399 8.406280 6.081973 4.784132 4.869885 24 C 8.798360 8.378436 6.035668 4.829434 4.724461 25 C 10.197681 9.648440 7.314652 6.184704 5.966035 26 C 11.283509 10.872656 8.496944 7.330694 7.183609 27 C 12.575709 12.064521 9.701587 8.582143 8.362257 28 C 12.883242 12.165345 9.875651 8.846287 8.508172 29 C 11.955025 11.094352 8.888316 7.933165 7.519070 30 C 10.589684 9.789665 7.559116 6.561922 6.185617 31 C 14.282450 13.504212 11.237978 10.244386 9.870401 32 H 1.080344 3.137243 4.463867 4.874705 5.396176 33 H 3.152563 1.080367 2.872648 4.071134 4.444041 34 H 5.140196 5.498945 4.171109 2.766740 2.224457 35 H 7.335050 6.905054 6.325673 5.357392 3.799898 36 H 5.941482 4.880441 2.758622 2.181819 2.210448 37 H 9.280179 9.329288 7.023675 5.723080 5.842960 38 H 11.212220 10.989093 8.597930 7.384436 7.353399 39 H 13.429342 13.006084 10.618924 9.477154 9.300670 40 H 12.384401 11.373556 9.272831 8.416101 7.922945 41 H 9.912688 8.975936 6.843846 5.936429 5.481823 42 H 4.144966 2.665428 1.087057 2.177445 2.910850 43 H 3.901372 3.166814 1.093345 2.117366 3.552341 16 17 18 19 20 16 C 0.000000 17 C 1.346558 0.000000 18 C 2.416293 1.453303 0.000000 19 C 2.757730 2.368360 1.345729 0.000000 20 C 2.442595 2.734034 2.358885 1.332417 0.000000 21 C 2.635816 3.734247 4.061995 3.636092 2.650340 22 C 3.089259 4.138439 4.659080 4.589514 3.875591 23 C 4.716440 5.575460 6.319525 6.622433 6.135459 24 C 4.823214 5.569218 6.005770 6.185602 5.771758 25 C 6.079766 6.651060 6.899609 7.103624 6.838569 26 C 7.147968 7.703103 8.065614 8.383381 8.141185 27 C 8.355975 8.808058 9.037498 9.355244 9.204652 28 C 8.637537 8.994391 8.998127 9.221621 9.152976 29 C 7.788474 8.122985 7.979528 8.084666 8.025687 30 C 6.477279 6.911684 6.864109 6.943399 6.785772 31 C 10.003772 10.288878 10.209360 10.437078 10.436772 32 H 5.549831 6.164965 6.837283 6.435334 5.622503 33 H 5.552697 6.155482 6.029313 4.912212 3.901171 34 H 1.082985 2.110055 3.400783 3.840450 3.432875 35 H 3.303887 2.190818 1.088551 2.162302 3.331273 36 H 3.477970 4.390160 4.380309 3.704367 2.727388 37 H 5.537910 6.339934 7.173593 7.582958 7.140250 38 H 7.195585 7.821899 8.368018 8.753301 8.450649 39 H 9.216186 9.667137 9.968725 10.346723 10.198846 40 H 8.288178 8.537221 8.213292 8.232964 8.247378 41 H 5.933268 6.346447 6.148984 6.088257 5.927173 42 H 4.315278 5.254617 5.273179 4.257618 2.956540 43 H 4.670762 5.865144 6.283222 5.523023 4.196426 21 22 23 24 25 21 C 0.000000 22 C 1.477795 0.000000 23 C 3.889515 2.424044 0.000000 24 C 3.613733 2.216877 1.368187 0.000000 25 C 4.865742 3.587724 2.539740 1.475190 0.000000 26 C 6.100144 4.722915 3.020673 2.507212 1.401372 27 C 7.285099 5.974898 4.404495 3.778455 2.422094 28 C 7.450715 6.306158 5.207453 4.267481 2.792403 29 C 6.488751 5.518117 4.955134 3.765075 2.422235 30 C 5.126906 4.131794 3.774155 2.485884 1.400732 31 C 8.831598 7.726832 6.621276 5.705465 4.230399 32 H 6.299062 7.326577 9.052312 9.464444 10.893424 33 H 5.004799 6.456612 8.791218 8.601149 9.775320 34 H 2.959468 3.056437 4.259456 4.668507 6.013009 35 H 4.878662 5.282874 6.697888 6.297263 7.005895 36 H 1.085499 2.132420 4.487381 3.914012 4.948093 37 H 4.931587 3.482926 1.080120 2.212849 2.945435 38 H 6.296751 4.842594 2.719425 2.735005 2.162689 39 H 8.230286 6.869690 5.065818 4.654219 3.406308 40 H 6.950305 6.155758 5.898638 4.635082 3.406624 41 H 4.469943 3.733544 4.042146 2.677009 2.147233 42 H 2.751396 4.143565 6.477297 6.201106 7.347411 43 H 3.086805 4.116135 6.092367 6.138964 7.417138 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407567 1.400206 0.000000 29 C 2.790501 2.428045 1.399004 0.000000 30 C 2.415984 2.790830 2.407759 1.386857 0.000000 31 C 3.721650 2.455562 1.437997 2.455531 3.722669 32 H 11.916744 13.236450 13.617322 12.743319 11.368012 33 H 11.057349 12.179710 12.161413 11.017149 9.767930 34 H 6.935021 8.214349 8.668313 7.962479 6.634627 35 H 8.116876 8.972629 8.855492 7.858810 6.870588 36 H 6.270305 7.334734 7.315545 6.227652 4.936290 37 H 2.909455 4.244525 5.283082 5.313816 4.315867 38 H 1.084507 2.132983 3.385665 3.874934 3.404066 39 H 2.148972 1.084067 2.156793 3.408773 3.874873 40 H 3.874705 3.408937 2.155562 1.084228 2.150311 41 H 3.394406 3.874161 3.393577 2.147393 1.083392 42 H 8.611668 9.726784 9.747567 8.659088 7.390219 43 H 8.515478 9.731576 9.979211 9.069302 7.753200 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451852 4.168715 0.000000 34 H 10.064592 5.530195 6.128808 0.000000 35 H 9.980522 7.868089 7.020256 4.186033 0.000000 36 H 8.634805 6.864901 4.859331 3.970469 5.126670 37 H 6.625315 9.746630 9.768473 4.953051 7.493952 38 H 4.586465 11.771487 11.271347 6.821825 8.480645 39 H 2.674088 14.050159 13.159989 8.993836 9.884963 40 H 2.674130 13.217723 11.198860 8.582502 8.029488 41 H 4.600062 10.739592 8.883487 6.241696 6.197308 42 H 11.056194 5.194192 2.568077 4.799456 6.245840 43 H 11.341530 4.809043 3.515678 4.756466 7.298759 36 37 38 39 40 36 H 0.000000 37 H 5.560187 0.000000 38 H 6.622128 2.243466 0.000000 39 H 8.335101 4.695164 2.459671 0.000000 40 H 6.548113 6.336584 4.959110 4.301782 0.000000 41 H 4.130202 4.790790 4.296396 4.958218 2.482536 42 H 2.486070 7.483296 8.843615 10.696085 8.923977 43 H 3.240732 6.969149 8.548503 10.602658 9.506398 41 42 43 41 H 0.000000 42 H 6.570250 0.000000 43 H 7.122294 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276176 0.0637678 0.0618821 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2462963038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000251 -0.000172 0.000111 Rot= 1.000000 0.000003 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 771 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2467 1671. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 0.000000363 0.000000549 -0.000000753 2 9 -0.000000691 0.000001557 -0.000000243 3 9 -0.000000600 0.000001027 0.000001345 4 8 -0.000000421 0.000000121 -0.000002796 5 1 -0.000000810 0.000001934 0.000000444 6 7 -0.000000029 0.000002006 0.000000489 7 7 -0.000000240 0.000002525 -0.000000920 8 7 -0.000001146 0.000002451 -0.000001489 9 7 0.000000219 -0.000000313 -0.000000148 10 7 -0.000000549 -0.000003990 0.000001884 11 6 -0.000000697 0.000000422 -0.000001657 12 6 0.000001340 0.000003766 0.000002374 13 6 0.000001602 0.000001226 0.000000200 14 6 -0.000000384 0.000001799 0.000002326 15 6 0.000001232 -0.000000381 -0.000003837 16 6 0.000000125 0.000001036 0.000000507 17 6 0.000001189 0.000001667 0.000000293 18 6 -0.000000163 0.000001226 0.000002394 19 6 0.000000121 0.000002671 0.000000439 20 6 0.000000232 -0.000000770 0.000000930 21 6 0.000001402 -0.000000175 0.000001705 22 6 0.000000202 -0.000000378 -0.000002126 23 6 -0.000000551 -0.000000368 -0.000000451 24 6 -0.000000315 -0.000002189 -0.000000526 25 6 0.000000050 -0.000002433 0.000000259 26 6 -0.000000471 -0.000002303 -0.000000219 27 6 0.000000255 -0.000003600 -0.000000121 28 6 -0.000000524 -0.000003047 0.000000707 29 6 0.000000000 -0.000001655 0.000000833 30 6 0.000000056 0.000000046 0.000001036 31 6 0.000000622 -0.000003060 -0.000002243 32 1 0.000000158 0.000002819 -0.000000638 33 1 0.000000093 0.000001816 0.000000988 34 1 0.000000373 0.000001338 -0.000001002 35 1 0.000000161 0.000001137 0.000001074 36 1 -0.000000591 0.000000284 -0.000000130 37 1 -0.000000095 -0.000000765 -0.000000587 38 1 -0.000000518 -0.000002471 -0.000001574 39 1 -0.000000235 -0.000003232 -0.000001169 40 1 0.000000061 -0.000002481 0.000000864 41 1 -0.000000585 -0.000001753 0.000001650 42 1 0.000000174 0.000000604 0.000000468 43 1 -0.000000413 0.000001338 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003990 RMS 0.000001426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003977 RMS 0.000000735 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 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 DE= 8.05D-10 DEPred=-1.19D-10 R=-6.75D+00 Trust test=-6.75D+00 RLast= 8.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00022 0.00144 0.00251 0.00567 0.00761 Eigenvalues --- 0.00954 0.01334 0.01508 0.01584 0.01734 Eigenvalues --- 0.01808 0.01874 0.01899 0.02009 0.02078 Eigenvalues --- 0.02089 0.02099 0.02143 0.02149 0.02181 Eigenvalues --- 0.02194 0.02206 0.02221 0.02242 0.02359 Eigenvalues --- 0.02462 0.02482 0.02527 0.02589 0.02606 Eigenvalues --- 0.02957 0.03337 0.04389 0.05235 0.05535 Eigenvalues --- 0.05706 0.05908 0.06605 0.06738 0.07467 Eigenvalues --- 0.07716 0.08279 0.08971 0.09970 0.12196 Eigenvalues --- 0.12448 0.13083 0.14622 0.15333 0.15901 Eigenvalues --- 0.15953 0.16004 0.16017 0.16025 0.16032 Eigenvalues --- 0.16186 0.17174 0.18292 0.18804 0.20403 Eigenvalues --- 0.21611 0.21966 0.22794 0.22900 0.23753 Eigenvalues --- 0.23893 0.24300 0.24481 0.24672 0.24884 Eigenvalues --- 0.25736 0.25807 0.26541 0.27367 0.28760 Eigenvalues --- 0.29375 0.29750 0.30280 0.31911 0.32557 Eigenvalues --- 0.33079 0.33296 0.34351 0.34836 0.34969 Eigenvalues --- 0.35051 0.35236 0.35296 0.35406 0.35431 Eigenvalues --- 0.35470 0.35500 0.35574 0.35773 0.35953 Eigenvalues --- 0.36156 0.36606 0.38673 0.40288 0.42174 Eigenvalues --- 0.42587 0.44219 0.45384 0.45861 0.46215 Eigenvalues --- 0.46523 0.47439 0.47683 0.49265 0.50077 Eigenvalues --- 0.51174 0.51392 0.51784 0.52179 0.54137 Eigenvalues --- 0.54716 0.55182 0.56196 0.58995 0.60416 Eigenvalues --- 0.64095 0.68398 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.68183157D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22350 0.64343 0.13307 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014700 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 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60646 0.00000 0.00001 0.00000 0.00001 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18831 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94856 -0.00000 -0.00003 0.00000 -0.00003 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80026 -0.00000 0.00001 -0.00000 0.00001 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98016 0.00000 0.00002 0.00000 0.00002 2.98018 R26 2.54463 0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00001 -0.00000 0.00001 2.74635 R29 2.54306 -0.00000 -0.00001 0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51790 R32 2.79263 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78771 -0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00001 -0.00000 -0.00001 1.87030 A3 1.79474 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00001 -0.00000 0.00001 2.09740 A7 2.27367 -0.00000 -0.00001 -0.00000 -0.00001 2.27367 A8 1.94954 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 -0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 -0.00000 0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 0.00000 0.00001 1.90405 A18 1.96290 0.00000 -0.00000 0.00000 -0.00000 1.96290 A19 1.87338 0.00000 0.00001 -0.00000 0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 1.97942 A22 2.00623 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A23 2.00185 -0.00000 -0.00000 0.00000 -0.00000 2.00184 A24 2.11755 -0.00000 -0.00001 -0.00000 -0.00001 2.11754 A25 2.10819 -0.00000 -0.00001 0.00000 -0.00000 2.10818 A26 2.03238 -0.00000 0.00003 0.00000 0.00003 2.03241 A27 2.14725 0.00000 0.00002 0.00000 0.00002 2.14727 A28 1.94711 -0.00000 -0.00001 0.00000 -0.00001 1.94711 A29 2.07664 0.00000 -0.00002 0.00000 -0.00002 2.07662 A30 2.10652 -0.00000 -0.00002 -0.00000 -0.00002 2.10650 A31 2.10022 -0.00000 -0.00001 -0.00000 -0.00001 2.10021 A32 2.08532 -0.00000 -0.00000 -0.00000 -0.00000 2.08532 A33 2.09755 0.00000 0.00001 0.00000 0.00001 2.09756 A34 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 0.00000 -0.00000 2.07431 A36 2.08152 0.00000 -0.00000 -0.00000 -0.00000 2.08152 A37 2.01645 -0.00000 -0.00001 0.00000 -0.00001 2.01644 A38 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06568 A39 2.18131 0.00000 0.00001 -0.00000 0.00001 2.18132 A40 2.15504 -0.00000 0.00001 -0.00001 0.00000 2.15505 A41 2.06098 -0.00000 0.00001 -0.00000 0.00000 2.06099 A42 2.12969 -0.00000 0.00001 -0.00000 0.00001 2.12970 A43 2.08375 0.00000 -0.00002 0.00001 -0.00001 2.08374 A44 2.18381 -0.00000 -0.00000 -0.00000 -0.00001 2.18380 A45 2.03228 0.00000 0.00001 0.00000 0.00001 2.03229 A46 2.12908 0.00000 -0.00000 0.00000 -0.00000 2.12908 A47 1.93537 -0.00000 -0.00000 -0.00000 -0.00000 1.93537 A48 1.94912 0.00000 0.00001 0.00000 0.00001 1.94913 A49 1.99289 -0.00000 0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09779 0.00000 0.00000 0.00000 0.00000 2.09780 A52 1.93214 0.00000 -0.00000 -0.00000 -0.00000 1.93214 A53 2.10040 0.00000 0.00001 0.00000 0.00001 2.10041 A54 2.25064 -0.00000 -0.00001 -0.00000 -0.00001 2.25063 A55 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 A56 2.07844 0.00000 0.00001 0.00000 0.00001 2.07846 A57 2.20817 -0.00000 -0.00001 -0.00000 -0.00002 2.20815 A58 2.11654 -0.00000 -0.00001 -0.00000 -0.00001 2.11653 A59 2.08743 0.00000 0.00001 0.00000 0.00001 2.08744 A60 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10659 -0.00000 -0.00000 -0.00000 -0.00000 2.10659 A62 2.10103 -0.00000 -0.00000 0.00000 -0.00000 2.10102 A63 2.07555 0.00000 0.00000 -0.00000 0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A67 2.09992 0.00000 0.00000 0.00000 0.00000 2.09993 A68 2.09092 -0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09234 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08742 -0.00000 -0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14165 -0.00000 -0.00001 -0.00000 -0.00001 3.14164 A77 3.14160 0.00000 0.00000 -0.00000 0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 -0.00000 -0.00000 0.00874 D2 3.13787 -0.00000 -0.00002 -0.00000 -0.00002 3.13785 D3 -0.00945 0.00000 -0.00000 0.00000 -0.00000 -0.00945 D4 3.13008 0.00000 -0.00001 0.00000 -0.00001 3.13007 D5 -0.89711 -0.00000 -0.00005 -0.00000 -0.00006 -0.89717 D6 1.64620 -0.00000 -0.00006 -0.00001 -0.00008 1.64612 D7 2.86580 -0.00000 -0.00005 -0.00001 -0.00006 2.86574 D8 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13451 0.00000 0.00000 -0.00000 0.00000 3.13451 D10 0.00560 0.00000 -0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 -0.00000 0.00000 -0.00000 -0.00000 -3.13097 D12 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D13 3.13377 0.00000 0.00003 0.00001 0.00004 3.13382 D14 0.00509 -0.00000 -0.00000 0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00293 -0.00000 0.00000 0.00000 0.00000 -0.00292 D17 3.13391 0.00000 -0.00000 0.00000 0.00000 3.13391 D18 -3.13708 -0.00000 -0.00004 -0.00001 -0.00004 -3.13712 D19 -0.00025 -0.00000 -0.00004 -0.00001 -0.00005 -0.00029 D20 -0.82931 0.00000 0.00006 0.00000 0.00006 -0.82925 D21 -2.98234 0.00000 0.00007 0.00000 0.00007 -2.98227 D22 1.22384 -0.00000 0.00007 -0.00000 0.00007 1.22391 D23 2.30417 0.00000 0.00011 0.00001 0.00012 2.30429 D24 0.15114 0.00000 0.00012 0.00001 0.00013 0.15127 D25 -1.92586 0.00000 0.00011 0.00001 0.00012 -1.92574 D26 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D27 -3.13528 0.00000 0.00002 0.00000 0.00002 -3.13526 D28 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D29 -3.13769 0.00000 0.00000 0.00000 0.00001 -3.13768 D30 1.20672 -0.00000 -0.00001 0.00001 -0.00000 1.20672 D31 -1.29409 0.00000 0.00000 0.00002 0.00002 -1.29408 D32 -2.59806 -0.00000 -0.00001 0.00001 0.00000 -2.59806 D33 -2.96765 -0.00000 -0.00002 0.00001 -0.00001 -2.96766 D34 0.81472 0.00000 -0.00001 0.00002 0.00001 0.81473 D35 -0.48925 -0.00000 -0.00002 0.00001 -0.00001 -0.48925 D36 -0.86527 -0.00000 -0.00002 0.00001 -0.00001 -0.86528 D37 2.91710 0.00000 -0.00001 0.00002 0.00001 2.91711 D38 1.61313 -0.00000 -0.00002 0.00001 -0.00001 1.61312 D39 -0.04037 0.00000 0.00004 0.00000 0.00004 -0.04033 D40 -2.56035 -0.00000 -0.00003 -0.00000 -0.00003 -2.56038 D41 2.45138 -0.00000 0.00003 -0.00000 0.00003 2.45141 D42 -0.06860 -0.00000 -0.00003 -0.00001 -0.00005 -0.06865 D43 0.07408 0.00000 -0.00002 0.00000 -0.00001 0.07406 D44 2.66881 0.00000 0.00001 0.00001 0.00002 2.66883 D45 -2.39644 0.00000 -0.00002 -0.00000 -0.00002 -2.39646 D46 0.19829 0.00000 0.00001 0.00000 0.00001 0.19830 D47 -2.87186 -0.00000 -0.00013 -0.00000 -0.00013 -2.87199 D48 0.28469 -0.00000 -0.00012 -0.00000 -0.00012 0.28457 D49 -0.28295 -0.00000 -0.00006 0.00000 -0.00006 -0.28301 D50 2.87360 -0.00000 -0.00005 0.00000 -0.00005 2.87355 D51 2.29690 -0.00000 -0.00014 0.00000 -0.00014 2.29676 D52 -0.82974 -0.00000 -0.00013 -0.00000 -0.00013 -0.82987 D53 0.06561 0.00000 0.00015 -0.00001 0.00015 0.06575 D54 3.06831 0.00000 0.00014 0.00000 0.00014 3.06845 D55 -2.48083 0.00000 0.00008 -0.00002 0.00006 -2.48077 D56 0.52187 0.00000 0.00007 -0.00000 0.00006 0.52193 D57 1.23342 -0.00000 0.00016 -0.00001 0.00015 1.23357 D58 -2.04706 0.00000 0.00014 -0.00000 0.00014 -2.04691 D59 -0.20542 0.00000 0.00006 0.00000 0.00006 -0.20536 D60 -2.55790 0.00000 0.00006 0.00000 0.00006 -2.55784 D61 2.32222 0.00000 -0.00002 -0.00000 -0.00002 2.32220 D62 -0.03026 0.00000 -0.00002 -0.00000 -0.00003 -0.03029 D63 3.13423 0.00000 0.00001 -0.00000 0.00001 3.13425 D64 -0.20962 -0.00000 0.00002 -0.00000 0.00002 -0.20960 D65 -0.02242 0.00000 0.00000 -0.00000 0.00000 -0.02242 D66 2.91691 -0.00000 0.00001 -0.00000 0.00001 2.91692 D67 -2.83274 0.00000 0.00003 0.00000 0.00003 -2.83271 D68 0.51036 -0.00000 0.00002 -0.00000 0.00002 0.51038 D69 0.50697 0.00000 0.00002 0.00000 0.00002 0.50699 D70 -2.43311 -0.00000 0.00001 -0.00000 0.00001 -2.43310 D71 -0.27125 -0.00000 -0.00001 -0.00000 -0.00002 -0.27126 D72 2.65369 0.00000 -0.00001 0.00000 -0.00001 2.65368 D73 2.74445 0.00000 -0.00004 0.00002 -0.00003 2.74442 D74 -0.25258 0.00000 -0.00003 0.00001 -0.00002 -0.25261 D75 -0.11639 0.00000 0.00004 0.00001 0.00005 -0.11634 D76 3.01205 0.00000 0.00003 0.00001 0.00003 3.01208 D77 1.20295 -0.00000 0.00001 0.00001 0.00002 1.20297 D78 -1.95180 -0.00000 -0.00000 0.00001 0.00000 -1.95180 D79 -2.73318 0.00000 0.00002 0.00000 0.00002 -2.73316 D80 0.39526 0.00000 -0.00000 0.00000 0.00000 0.39526 D81 0.00872 -0.00000 0.00000 -0.00000 0.00000 0.00872 D82 -3.13949 -0.00000 -0.00000 -0.00000 -0.00001 -3.13950 D83 -3.13059 -0.00000 0.00001 -0.00000 0.00001 -3.13057 D84 0.00439 -0.00000 0.00001 -0.00000 0.00000 0.00439 D85 -3.04562 0.00000 0.00015 -0.00000 0.00015 -3.04548 D86 0.09718 0.00000 0.00016 -0.00000 0.00016 0.09734 D87 0.10287 0.00000 0.00016 -0.00000 0.00016 0.10302 D88 -3.03751 0.00000 0.00016 0.00000 0.00017 -3.03734 D89 -3.13472 0.00000 0.00001 0.00000 0.00002 -3.13470 D90 0.01358 0.00000 0.00002 0.00000 0.00002 0.01360 D91 0.00566 -0.00000 0.00001 -0.00000 0.00001 0.00567 D92 -3.12922 -0.00000 0.00001 -0.00000 0.00001 -3.12921 D93 3.13598 -0.00000 -0.00001 -0.00000 -0.00002 3.13596 D94 -0.00440 -0.00000 -0.00001 -0.00000 -0.00001 -0.00441 D95 -0.00443 -0.00000 -0.00001 -0.00000 -0.00001 -0.00443 D96 3.13838 0.00000 -0.00000 0.00000 -0.00000 3.13838 D97 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13208 0.00000 -0.00001 0.00000 -0.00000 3.13208 D100 -0.00628 0.00000 -0.00001 0.00000 -0.00001 -0.00628 D101 -0.00116 -0.00000 -0.00001 -0.00000 -0.00001 -0.00116 D102 -3.14091 -0.00000 -0.00001 -0.00000 -0.00001 -3.14092 D103 3.13721 0.00000 -0.00000 0.00000 -0.00000 3.13721 D104 -0.00254 0.00000 -0.00000 0.00000 -0.00000 -0.00254 D105 0.00237 0.00000 0.00000 0.00000 0.00001 0.00238 D106 -3.14045 -0.00000 0.00000 -0.00000 0.00000 -3.14045 D107 -3.14106 0.00000 0.00000 0.00000 0.00001 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000780 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-7.331963D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637011 5.304851 7.292664 2 9 0 -1.112339 7.928858 3.839694 3 9 0 3.889854 9.619479 3.879505 4 8 0 3.111952 5.625453 4.902904 5 1 0 3.256020 5.387752 3.965298 6 7 0 5.261605 7.451544 0.951886 7 7 0 4.353239 6.048895 2.459963 8 7 0 4.952807 7.085706 3.083747 9 7 0 2.052659 7.543063 8.479015 10 7 0 -0.385765 9.409344 15.449977 11 6 0 4.561661 6.314323 1.182942 12 6 0 5.485866 7.911137 2.171116 13 6 0 4.938244 7.172819 4.535958 14 6 0 3.537434 6.927717 5.062586 15 6 0 2.418963 8.006980 4.925745 16 6 0 1.062362 7.512934 4.591987 17 6 0 0.117037 8.365515 4.153030 18 6 0 0.347473 9.796648 4.257226 19 6 0 1.635639 10.182230 4.203048 20 6 0 2.660462 9.346045 4.363890 21 6 0 3.072451 7.578966 6.295720 22 6 0 2.291808 6.919464 7.363205 23 6 0 1.000863 5.525826 8.868938 24 6 0 1.320395 6.766149 9.350010 25 6 0 0.952485 7.318227 10.667597 26 6 0 0.308762 6.531208 11.631996 27 6 0 -0.038771 7.064205 12.862913 28 6 0 0.260148 8.402521 13.145996 29 6 0 0.906831 9.198248 12.194244 30 6 0 1.248667 8.654587 10.965037 31 6 0 -0.097658 8.960205 14.422238 32 1 0 4.195772 5.665613 0.400355 33 1 0 6.011959 8.816055 2.438589 34 1 0 0.832116 6.462124 4.717048 35 1 0 -0.482347 10.433286 4.558945 36 1 0 3.700080 8.372174 6.689683 37 1 0 0.433250 4.738932 9.343567 38 1 0 0.080134 5.490987 11.427478 39 1 0 -0.536372 6.451743 13.606206 40 1 0 1.136248 10.233501 12.420449 41 1 0 1.749040 9.261341 10.219912 42 1 0 5.324480 8.148126 4.821075 43 1 0 5.582477 6.391218 4.947620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134915 0.000000 3 F 5.944828 5.280314 0.000000 4 O 2.826516 4.927548 4.195798 0.000000 5 H 3.701274 5.055250 4.279792 0.977938 0.000000 6 N 7.612585 7.013874 3.892634 4.854499 4.166804 7 N 5.593433 5.942260 3.870258 2.772734 1.976621 8 N 5.646320 6.169956 2.860613 2.971601 2.557198 9 N 2.567058 5.629330 5.370501 4.193794 5.144618 10 N 9.353087 11.726825 12.336973 11.738510 12.701719 11 C 6.848454 6.469878 4.318198 4.051458 3.210099 12 C 6.916406 6.805937 2.895562 4.280476 3.815596 13 C 4.689016 6.137258 2.741569 2.421638 2.518331 14 C 3.349410 4.911022 2.961328 1.379283 1.911733 15 C 3.676311 3.695362 2.420391 2.480408 2.912641 16 C 3.535465 2.338431 3.597204 2.803582 3.117896 17 C 4.640613 1.341720 3.985147 4.127925 4.330765 18 C 5.572525 2.407077 3.566865 5.045603 5.289918 19 C 5.773609 3.572267 2.345817 4.840817 5.066476 20 C 5.094744 4.064139 1.349371 3.786447 4.022642 21 C 2.868098 4.864869 3.266486 2.399523 3.204057 22 C 1.743764 5.002222 4.688283 2.898307 3.849886 23 C 1.714104 5.960996 7.070976 4.494001 5.399119 24 C 2.543287 6.134628 6.683565 4.928247 5.885724 25 C 3.989039 7.159373 7.746101 6.384393 7.345326 26 C 4.700851 8.043191 9.080901 7.345676 8.292894 27 C 6.077108 9.127906 10.132381 8.680946 9.635025 28 C 6.764082 9.418882 10.026146 9.153877 10.116783 29 C 6.302158 8.688320 8.843684 8.413743 9.367717 30 C 4.985766 7.541322 7.623099 7.028295 7.981104 31 C 8.197653 10.680987 11.290886 10.584890 11.548037 32 H 7.360797 6.717691 5.275522 4.631330 3.697182 33 H 7.418273 7.314768 2.687947 4.966168 4.656104 34 H 2.936143 2.588815 4.474387 2.435614 2.755851 35 H 6.185931 2.680740 4.498896 6.012699 6.307552 36 H 3.745439 5.610556 3.080403 3.329107 4.065248 37 H 2.444485 6.546533 8.100853 5.261260 6.108582 38 H 4.422126 8.058516 9.409054 7.195837 8.110552 39 H 6.774936 9.894360 11.146064 9.473146 10.414481 40 H 7.129974 9.164981 8.994836 9.036094 9.973178 41 H 4.922921 7.118299 6.701649 6.583904 7.509719 42 H 5.271659 6.514892 2.260438 3.356464 3.553948 43 H 4.716580 6.957902 3.798356 2.586868 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614695 6.142390 0.000000 10 N 15.681850 14.229942 13.668331 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414424 12 C 1.322134 2.198687 1.341038 7.191104 14.596192 13 C 3.609407 2.432116 1.454894 4.900141 12.347588 14 C 4.488320 2.865573 2.438041 3.775606 11.377516 15 C 4.917385 3.695348 3.265282 3.602101 10.981466 16 C 5.557675 4.185548 4.194386 4.011307 11.117076 17 C 6.127744 5.116504 5.115266 4.810115 11.356205 18 C 6.369732 5.772518 5.471322 5.080336 11.223427 19 C 5.583398 5.244821 4.673852 5.042123 11.453246 20 C 4.690080 4.166729 3.464498 4.533699 11.497166 21 C 5.776261 4.323721 3.754439 2.409988 9.955399 22 C 7.085748 5.389729 5.042055 1.300423 8.874952 23 C 9.194673 7.251688 7.177709 2.308150 7.766243 24 C 9.302225 7.562099 7.250006 1.377838 6.863458 25 C 10.629267 8.974496 8.577378 2.459842 5.388399 26 C 11.808575 10.035767 9.744085 3.742501 4.831460 27 C 13.042875 11.337635 10.979454 4.880773 3.508986 28 C 13.214207 11.682647 11.180515 5.072719 2.596002 29 C 12.182186 10.795943 10.189893 4.225575 3.509296 30 C 10.854223 9.421479 8.848546 2.839400 4.832775 31 C 14.575600 13.091303 12.553179 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566359 16.170872 33 H 2.152953 3.226296 2.128883 7.333711 14.511343 34 H 5.897099 4.202797 4.476229 4.100067 11.196656 35 H 7.409092 6.856493 6.551595 5.490592 10.939487 36 H 6.017328 4.869782 4.028288 2.569655 9.721759 37 H 10.054431 8.029092 8.069640 3.351579 7.731221 38 H 11.850293 9.949221 9.793054 4.098207 5.634809 39 H 13.955212 12.178231 11.885080 5.846550 3.488493 40 H 12.501431 11.272587 10.566396 4.859337 3.489097 41 H 10.075206 8.793092 8.119258 2.464830 5.650918 42 H 3.931895 3.305288 2.070069 4.944840 12.131411 43 H 4.146461 2.795827 2.086341 5.124170 12.451044 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633013 4.123477 2.682263 1.560292 0.000000 16 C 5.030244 5.058318 3.891180 2.586489 1.481837 17 C 5.725687 5.740973 4.981284 3.820166 2.454485 18 C 6.271936 5.857482 5.295031 4.365229 2.817960 19 C 5.713435 4.910281 4.480467 3.866198 2.422313 20 C 4.787936 3.853587 3.152906 2.665627 1.472107 21 C 5.473351 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880869 2.616200 2.672092 23 C 8.507381 8.406293 6.081962 4.784120 4.869897 24 C 8.798349 8.378464 6.035670 4.829428 4.724472 25 C 10.197679 9.648485 7.314671 6.184708 5.966054 26 C 11.283480 10.872666 8.496913 7.330668 7.183638 27 C 12.575692 12.064553 9.701580 8.582131 8.362292 28 C 12.883255 12.165426 9.875703 8.846309 8.508200 29 C 11.955065 11.094472 8.888420 7.933217 7.519092 30 C 10.589718 9.789771 7.559211 6.561971 6.185631 31 C 14.282468 13.504305 11.238042 10.244412 9.870430 32 H 1.080343 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872638 4.071174 4.444116 34 H 5.140161 5.498982 4.171111 2.766752 2.224459 35 H 7.335207 6.905254 6.325660 5.357360 3.799881 36 H 5.941488 4.880475 2.758630 2.181825 2.210454 37 H 9.280163 9.329301 7.023666 5.723070 5.842974 38 H 11.212158 10.989054 8.597839 7.384373 7.353426 39 H 13.429308 13.006093 10.618887 9.477124 9.300708 40 H 12.384464 11.373714 9.272979 8.416178 7.922963 41 H 9.912748 8.976081 6.843996 5.936511 5.481827 42 H 4.144965 2.665425 1.087058 2.177444 2.910826 43 H 3.901382 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635815 3.734200 4.061905 3.636026 2.650333 22 C 3.089238 4.138347 4.658941 4.589422 3.875576 23 C 4.716427 5.575371 6.319392 6.622353 6.135454 24 C 4.823178 5.569079 6.005576 6.185483 5.771744 25 C 6.079721 6.650892 6.899381 7.103492 6.838563 26 C 7.147966 7.703011 8.065471 8.383307 8.141202 27 C 8.355960 8.807937 9.037327 9.355159 9.204675 28 C 8.637475 8.994181 8.997858 9.221479 9.152985 29 C 7.788375 8.122705 7.979174 8.084467 8.025678 30 C 6.477178 6.911410 6.863758 6.943193 6.785751 31 C 10.003702 10.288653 10.209076 10.436930 10.436784 32 H 5.549832 6.165072 6.837420 6.435416 5.622488 33 H 5.552816 6.155680 6.029544 4.912426 3.901309 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303887 2.190823 1.088551 2.162303 3.331273 36 H 3.477957 4.390086 4.380177 3.704264 2.727370 37 H 5.537904 6.339855 7.173472 7.582886 7.140248 38 H 7.195622 7.821884 8.367956 8.753270 8.450671 39 H 9.216193 9.667057 9.968600 10.346668 10.198879 40 H 8.288049 8.536883 8.212868 8.232721 8.247360 41 H 5.933126 6.346101 6.148541 6.087984 5.927129 42 H 4.315275 5.254617 5.273153 4.257591 2.956522 43 H 4.670778 5.865173 6.283221 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865753 3.587729 2.539728 1.475189 0.000000 26 C 6.100133 4.722901 3.020644 2.507202 1.401372 27 C 7.285102 5.974892 4.404462 3.778447 2.422092 28 C 7.450743 6.306169 5.207424 4.267476 2.792398 29 C 6.488804 5.518147 4.955117 3.765078 2.422233 30 C 5.126955 4.131825 3.774146 2.485891 1.400733 31 C 8.831631 7.726843 6.621242 5.705458 4.230392 32 H 6.299055 7.326561 9.052285 9.464422 10.893406 33 H 5.004853 6.456658 8.791250 8.601199 9.775394 34 H 2.959500 3.056470 4.259497 4.668531 6.013021 35 H 4.878536 5.282684 6.697694 6.296989 7.005566 36 H 1.085498 2.132423 4.487384 3.914020 4.948118 37 H 4.931587 3.482928 1.080120 2.212843 2.945407 38 H 6.296710 4.842557 2.719391 2.734988 2.162688 39 H 8.230276 6.869674 5.065779 4.654206 3.406305 40 H 6.950377 6.155799 5.898623 4.635087 3.406623 41 H 4.470021 3.733598 4.042150 2.677023 2.147234 42 H 2.751392 4.143566 6.477292 6.201114 7.347441 43 H 3.086803 4.116140 6.092358 6.138971 7.417163 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916705 13.236418 13.617311 12.743330 11.368020 33 H 11.057383 12.179772 12.161534 11.017314 9.768077 34 H 6.935069 8.214381 8.668301 7.962438 6.634589 35 H 8.116657 8.972367 8.855098 7.858303 6.870094 36 H 6.270299 7.334750 7.315602 6.227746 4.936378 37 H 2.909409 4.244466 5.283021 5.313768 4.315834 38 H 1.084508 2.132985 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874707 3.408941 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611649 9.726793 9.747640 8.659215 7.390333 43 H 8.515431 9.731558 9.979274 9.069435 7.753325 31 32 33 34 35 31 C 0.000000 32 H 15.030005 0.000000 33 H 13.451990 4.168720 0.000000 34 H 10.064571 5.530140 6.128878 0.000000 35 H 9.980105 7.868250 7.020495 4.186040 0.000000 36 H 8.634870 6.864899 4.859385 3.970491 5.126492 37 H 6.625247 9.746607 9.768503 4.953096 7.493770 38 H 4.586466 11.771423 11.271324 6.821910 8.480534 39 H 2.674091 14.050113 13.160026 8.993886 9.884763 40 H 2.674129 13.217750 11.199073 8.582433 8.028886 41 H 4.600056 10.739621 8.883678 6.241624 6.196700 42 H 11.056282 5.194191 2.568072 4.799454 6.245790 43 H 11.341605 4.809061 3.515612 4.756482 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622080 2.243427 0.000000 39 H 8.335098 4.695101 2.459671 0.000000 40 H 6.548239 6.336536 4.959113 4.301787 0.000000 41 H 4.130337 4.790769 4.296398 4.958219 2.482533 42 H 2.486075 7.483293 8.843535 10.696066 8.924155 43 H 3.240740 6.969142 8.548377 10.602598 9.506590 41 42 43 41 H 0.000000 42 H 6.570423 0.000000 43 H 7.122493 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276237 0.0637682 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2492983890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000079 0.000060 -0.000037 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3072 1130. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000140 -0.000000131 -0.000001078 2 9 -0.000000086 0.000001465 0.000000033 3 9 0.000000019 0.000001339 0.000000964 4 8 0.000000049 0.000001102 -0.000000924 5 1 -0.000000023 0.000001226 -0.000000987 6 7 0.000000059 0.000002601 -0.000000014 7 7 0.000000142 0.000002021 -0.000000619 8 7 0.000000156 0.000001582 -0.000000208 9 7 0.000000040 -0.000000721 0.000000114 10 7 -0.000000160 -0.000003811 0.000000738 11 6 0.000000092 0.000002544 -0.000000564 12 6 0.000000203 0.000002072 0.000000360 13 6 -0.000000099 0.000001040 -0.000000028 14 6 0.000000118 0.000000799 -0.000000187 15 6 0.000000020 0.000000950 0.000000079 16 6 0.000000203 0.000001102 -0.000000025 17 6 0.000000258 0.000001482 0.000000367 18 6 0.000000122 0.000001296 0.000000959 19 6 0.000000219 0.000001297 0.000001191 20 6 0.000000224 0.000000995 0.000000961 21 6 0.000000024 0.000000240 -0.000000098 22 6 -0.000000066 -0.000000253 -0.000000398 23 6 -0.000000167 -0.000000866 -0.000000922 24 6 -0.000000139 -0.000001051 -0.000000452 25 6 -0.000000134 -0.000001638 -0.000000139 26 6 -0.000000183 -0.000002131 -0.000000618 27 6 -0.000000262 -0.000002679 -0.000000281 28 6 -0.000000138 -0.000002807 0.000000264 29 6 -0.000000061 -0.000002328 0.000000673 30 6 -0.000000061 -0.000001934 0.000000442 31 6 -0.000000230 -0.000003401 0.000000695 32 1 0.000000130 0.000002896 -0.000000824 33 1 0.000000192 0.000001921 0.000000693 34 1 0.000000005 0.000001056 -0.000000564 35 1 0.000000178 0.000001179 0.000001160 36 1 0.000000030 0.000000013 0.000000414 37 1 -0.000000149 -0.000001091 -0.000001427 38 1 -0.000000198 -0.000001966 -0.000000990 39 1 -0.000000231 -0.000002986 -0.000000578 40 1 -0.000000071 -0.000002506 0.000001196 41 1 -0.000000028 -0.000001493 0.000000744 42 1 0.000000080 0.000000802 0.000000363 43 1 0.000000059 0.000000772 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000040 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 77 DE= -8.02D-10 DEPred=-7.33D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00010 0.00190 0.00261 0.00610 0.00776 Eigenvalues --- 0.00999 0.01297 0.01544 0.01597 0.01740 Eigenvalues --- 0.01808 0.01881 0.01916 0.02025 0.02089 Eigenvalues --- 0.02101 0.02146 0.02150 0.02167 0.02182 Eigenvalues --- 0.02197 0.02207 0.02226 0.02248 0.02365 Eigenvalues --- 0.02459 0.02493 0.02535 0.02587 0.02612 Eigenvalues --- 0.02982 0.03370 0.04377 0.05279 0.05635 Eigenvalues --- 0.05717 0.05955 0.06690 0.06734 0.07485 Eigenvalues --- 0.07913 0.08549 0.09132 0.10289 0.12430 Eigenvalues --- 0.13105 0.13582 0.14618 0.15463 0.15865 Eigenvalues --- 0.15981 0.16001 0.16012 0.16027 0.16040 Eigenvalues --- 0.16190 0.17191 0.18316 0.19735 0.20622 Eigenvalues --- 0.21838 0.21972 0.22745 0.22988 0.23707 Eigenvalues --- 0.23926 0.24337 0.24495 0.24754 0.24830 Eigenvalues --- 0.25905 0.26340 0.27309 0.27633 0.28774 Eigenvalues --- 0.29371 0.29796 0.30082 0.32093 0.32824 Eigenvalues --- 0.33224 0.33362 0.34328 0.34830 0.34953 Eigenvalues --- 0.35036 0.35265 0.35284 0.35385 0.35435 Eigenvalues --- 0.35469 0.35526 0.35575 0.35791 0.35954 Eigenvalues --- 0.36157 0.36514 0.38998 0.40398 0.42236 Eigenvalues --- 0.42630 0.44036 0.45760 0.45878 0.46181 Eigenvalues --- 0.46528 0.47637 0.47938 0.48921 0.50145 Eigenvalues --- 0.50896 0.51421 0.51896 0.52356 0.53896 Eigenvalues --- 0.54515 0.55243 0.56419 0.58795 0.60865 Eigenvalues --- 0.64107 0.68538 1.29824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.82530426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93637 0.06363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 -0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 -0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 -0.00000 0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00000 -0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 -0.00000 0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 -0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 0.00000 -0.00000 0.00000 1.92431 A16 1.88806 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A26 2.03241 0.00000 -0.00000 0.00000 0.00000 2.03241 A27 2.14727 -0.00000 -0.00000 0.00000 0.00000 2.14727 A28 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A30 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 0.00000 0.00000 2.08532 A33 2.09756 -0.00000 -0.00000 0.00000 -0.00000 2.09756 A34 2.10984 -0.00000 -0.00000 0.00000 -0.00000 2.10984 A35 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A37 2.01644 -0.00000 0.00000 -0.00000 0.00000 2.01644 A38 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 A39 2.18132 0.00000 -0.00000 0.00000 0.00000 2.18132 A40 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A41 2.06099 0.00000 -0.00000 0.00000 -0.00000 2.06099 A42 2.12970 -0.00000 -0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A44 2.18380 0.00000 0.00000 -0.00000 0.00000 2.18380 A45 2.03229 -0.00000 -0.00000 0.00000 -0.00000 2.03229 A46 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A47 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A48 1.94913 0.00000 -0.00000 0.00000 -0.00000 1.94913 A49 1.99289 -0.00000 0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A52 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A53 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A54 2.25063 0.00000 0.00000 0.00000 0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 0.00000 -0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 0.00000 -0.00000 2.07846 A57 2.20815 0.00000 0.00000 -0.00000 0.00000 2.20815 A58 2.11653 0.00000 0.00000 -0.00000 0.00000 2.11653 A59 2.08744 -0.00000 -0.00000 0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 -0.00000 0.00000 -0.00000 2.07921 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07556 -0.00000 -0.00000 -0.00000 -0.00000 2.07555 A64 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 -0.00000 0.00000 2.10237 A66 2.09366 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A68 2.09092 -0.00000 0.00000 -0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 0.00000 0.00000 -0.00000 0.00000 3.14164 A77 3.14161 0.00000 -0.00000 0.00000 0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 0.00000 0.00000 3.13786 D3 -0.00945 0.00000 0.00000 0.00000 0.00000 -0.00945 D4 3.13007 0.00000 0.00000 0.00000 0.00000 3.13008 D5 -0.89717 0.00000 0.00000 0.00000 0.00001 -0.89716 D6 1.64612 0.00000 0.00000 0.00000 0.00001 1.64613 D7 2.86574 -0.00000 0.00000 0.00000 0.00001 2.86575 D8 -0.00680 0.00000 -0.00000 0.00000 0.00000 -0.00680 D9 3.13451 0.00000 -0.00000 0.00000 0.00000 3.13451 D10 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 0.00000 0.00000 -0.00000 -0.00000 -3.13097 D12 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D13 3.13382 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D14 0.00508 -0.00000 0.00000 -0.00000 0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D17 3.13391 -0.00000 -0.00000 0.00000 0.00000 3.13391 D18 -3.13712 0.00000 0.00000 -0.00000 0.00000 -3.13712 D19 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D20 -0.82925 -0.00000 -0.00000 -0.00000 -0.00001 -0.82925 D21 -2.98227 -0.00000 -0.00000 -0.00000 -0.00001 -2.98228 D22 1.22391 0.00000 -0.00000 -0.00000 -0.00001 1.22391 D23 2.30429 -0.00000 -0.00001 -0.00000 -0.00001 2.30428 D24 0.15127 -0.00000 -0.00001 -0.00000 -0.00001 0.15126 D25 -1.92574 -0.00000 -0.00001 -0.00000 -0.00001 -1.92575 D26 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D28 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D29 -3.13768 0.00000 -0.00000 0.00000 0.00000 -3.13768 D30 1.20672 -0.00000 0.00000 -0.00000 -0.00000 1.20671 D31 -1.29408 0.00000 -0.00000 -0.00000 -0.00000 -1.29408 D32 -2.59806 -0.00000 -0.00000 -0.00000 -0.00000 -2.59807 D33 -2.96766 -0.00000 0.00000 -0.00000 -0.00000 -2.96766 D34 0.81473 0.00000 -0.00000 -0.00000 -0.00000 0.81473 D35 -0.48925 -0.00000 0.00000 -0.00000 -0.00000 -0.48926 D36 -0.86528 0.00000 0.00000 -0.00000 -0.00000 -0.86528 D37 2.91711 0.00000 -0.00000 -0.00000 -0.00000 2.91711 D38 1.61312 -0.00000 0.00000 -0.00000 -0.00000 1.61312 D39 -0.04033 0.00000 -0.00000 0.00000 0.00000 -0.04033 D40 -2.56038 0.00000 0.00000 -0.00000 -0.00000 -2.56038 D41 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 D42 -0.06865 0.00000 0.00000 -0.00000 -0.00000 -0.06865 D43 0.07406 -0.00000 0.00000 -0.00000 0.00000 0.07406 D44 2.66883 -0.00000 -0.00000 0.00000 -0.00000 2.66883 D45 -2.39646 -0.00000 0.00000 -0.00000 -0.00000 -2.39646 D46 0.19830 -0.00000 -0.00000 -0.00000 -0.00000 0.19830 D47 -2.87199 0.00000 0.00001 -0.00001 -0.00000 -2.87199 D48 0.28457 -0.00000 0.00001 -0.00001 -0.00000 0.28457 D49 -0.28301 0.00000 0.00000 -0.00000 -0.00000 -0.28301 D50 2.87355 0.00000 0.00000 -0.00000 -0.00000 2.87355 D51 2.29676 0.00000 0.00001 -0.00001 -0.00000 2.29676 D52 -0.82987 0.00000 0.00001 -0.00001 -0.00000 -0.82987 D53 0.06575 0.00000 -0.00001 0.00001 0.00000 0.06576 D54 3.06845 -0.00000 -0.00001 0.00001 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0.00000 2.65368 D73 2.74442 -0.00000 0.00000 -0.00000 -0.00000 2.74442 D74 -0.25261 0.00000 0.00000 -0.00000 -0.00000 -0.25261 D75 -0.11634 -0.00000 -0.00000 -0.00000 -0.00001 -0.11635 D76 3.01208 -0.00000 -0.00000 -0.00000 -0.00001 3.01207 D77 1.20297 -0.00000 -0.00000 -0.00001 -0.00001 1.20296 D78 -1.95180 -0.00000 -0.00000 -0.00001 -0.00001 -1.95180 D79 -2.73316 -0.00000 -0.00000 -0.00001 -0.00001 -2.73317 D80 0.39526 -0.00000 -0.00000 -0.00001 -0.00001 0.39525 D81 0.00872 -0.00000 -0.00000 -0.00000 -0.00000 0.00872 D82 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D83 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D84 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D85 -3.04548 -0.00000 -0.00001 -0.00002 -0.00003 -3.04551 D86 0.09734 -0.00000 -0.00001 -0.00002 -0.00003 0.09731 D87 0.10302 -0.00000 -0.00001 -0.00002 -0.00003 0.10299 D88 -3.03734 -0.00000 -0.00001 -0.00002 -0.00003 -3.03737 D89 -3.13470 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D90 0.01360 0.00000 -0.00000 -0.00000 -0.00000 0.01360 D91 0.00567 0.00000 -0.00000 -0.00000 -0.00000 0.00567 D92 -3.12921 0.00000 -0.00000 -0.00000 -0.00000 -3.12921 D93 3.13596 0.00000 0.00000 -0.00000 0.00000 3.13596 D94 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D95 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D96 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D97 -0.00290 -0.00000 -0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13208 -0.00000 0.00000 0.00000 0.00000 3.13208 D100 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D101 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D102 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 0.00000 0.00000 0.00000 3.13721 D104 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D105 0.00238 -0.00000 -0.00000 -0.00000 -0.00000 0.00238 D106 -3.14045 0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13990 0.00000 -0.00000 0.00000 -0.00000 -3.13990 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.521605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637010 5.304854 7.292662 2 9 0 -1.112343 7.928839 3.839692 3 9 0 3.889842 9.619483 3.879498 4 8 0 3.111960 5.625456 4.902906 5 1 0 3.256034 5.387751 3.965302 6 7 0 5.261601 7.451546 0.951886 7 7 0 4.353255 6.048890 2.459969 8 7 0 4.952810 7.085711 3.083749 9 7 0 2.052660 7.543065 8.479016 10 7 0 -0.385753 9.409342 15.449982 11 6 0 4.561672 6.314316 1.182947 12 6 0 5.485857 7.911146 2.171114 13 6 0 4.938245 7.172830 4.535959 14 6 0 3.537435 6.927721 5.062586 15 6 0 2.418959 8.006979 4.925742 16 6 0 1.062360 7.512926 4.591985 17 6 0 0.117031 8.365502 4.153027 18 6 0 0.347460 9.796636 4.257221 19 6 0 1.635625 10.182224 4.203042 20 6 0 2.660451 9.346044 4.363886 21 6 0 3.072448 7.578971 6.295718 22 6 0 2.291807 6.919468 7.363205 23 6 0 1.000863 5.525828 8.868936 24 6 0 1.320394 6.766151 9.350009 25 6 0 0.952485 7.318228 10.667597 26 6 0 0.308729 6.531220 11.631983 27 6 0 -0.038801 7.064215 12.862901 28 6 0 0.260153 8.402520 13.145999 29 6 0 0.906869 9.198237 12.194261 30 6 0 1.248702 8.654577 10.965052 31 6 0 -0.097649 8.960203 14.422242 32 1 0 4.195792 5.665597 0.400363 33 1 0 6.011938 8.816072 2.438583 34 1 0 0.832120 6.462115 4.717047 35 1 0 -0.482363 10.433271 4.558935 36 1 0 3.700073 8.372183 6.689681 37 1 0 0.433252 4.738932 9.343565 38 1 0 0.080072 5.491008 11.427453 39 1 0 -0.536427 6.451760 13.606183 40 1 0 1.136313 10.233481 12.420476 41 1 0 1.749099 9.261324 10.219937 42 1 0 5.324474 8.148141 4.821073 43 1 0 5.582483 6.391235 4.947625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134904 0.000000 3 F 5.944826 5.280313 0.000000 4 O 2.826517 4.927548 4.195797 0.000000 5 H 3.701275 5.055257 4.279793 0.977938 0.000000 6 N 7.612581 7.013871 3.892633 4.854495 4.166800 7 N 5.593434 5.942273 3.870265 2.772734 1.976620 8 N 5.646320 6.169959 2.860615 2.971600 2.557197 9 N 2.567058 5.629333 5.370504 4.193793 5.144618 10 N 9.353088 11.726835 12.336976 11.738509 12.701719 11 C 6.848451 6.469886 4.318203 4.051456 3.210096 12 C 6.916403 6.805932 2.895559 4.280473 3.815592 13 C 4.689018 6.137259 2.741570 2.421638 2.518330 14 C 3.349411 4.911023 2.961329 1.379283 1.911734 15 C 3.676307 3.695362 2.420390 2.480408 2.912644 16 C 3.535458 2.338431 3.597203 2.803582 3.117901 17 C 4.640604 1.341720 3.985145 4.127925 4.330771 18 C 5.572517 2.407077 3.566865 5.045603 5.289923 19 C 5.773603 3.572267 2.345816 4.840817 5.066480 20 C 5.094740 4.064138 1.349371 3.786447 4.022645 21 C 2.868098 4.864868 3.266487 2.399522 3.204058 22 C 1.743763 5.002220 4.688284 2.898307 3.849887 23 C 1.714104 5.960989 7.070976 4.494002 5.399119 24 C 2.543287 6.134627 6.683566 4.928247 5.885725 25 C 3.989039 7.159375 7.746104 6.384392 7.345327 26 C 4.700851 8.043170 9.080901 7.345678 8.292896 27 C 6.077109 9.127890 10.132381 8.680947 9.635026 28 C 6.764083 9.418889 10.026149 9.153877 10.116784 29 C 6.302158 8.688348 8.843690 8.413741 9.367718 30 C 4.985766 7.541351 7.623105 7.028293 7.981104 31 C 8.197653 10.680996 11.290889 10.584889 11.548038 32 H 7.360794 6.717703 5.275529 4.631328 3.697179 33 H 7.418270 7.314757 2.687936 4.966165 4.656100 34 H 2.936136 2.588815 4.474385 2.435614 2.755856 35 H 6.185925 2.680739 4.498895 6.012700 6.307558 36 H 3.745440 5.610556 3.080406 3.329106 4.065248 37 H 2.444484 6.546525 8.100853 5.261260 6.108582 38 H 4.422126 8.058473 9.409053 7.195841 8.110554 39 H 6.774936 9.894331 11.146063 9.473148 10.414483 40 H 7.129974 9.165025 8.994844 9.036091 9.973178 41 H 4.922921 7.118349 6.701658 6.583900 7.509719 42 H 5.271662 6.514892 2.260439 3.356464 3.553947 43 H 4.716585 6.957904 3.798357 2.586870 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183114 6.614697 6.142390 0.000000 10 N 15.681848 14.229943 13.668330 7.617297 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414425 12 C 1.322135 2.198687 1.341038 7.191102 14.596189 13 C 3.609407 2.432116 1.454894 4.900140 12.347584 14 C 4.488318 2.865576 2.438041 3.775606 11.377515 15 C 4.917382 3.695355 3.265283 3.602103 10.981469 16 C 5.557672 4.185557 4.194388 4.011310 11.117083 17 C 6.127742 5.116515 5.115269 4.810118 11.356213 18 C 6.369730 5.772531 5.471325 5.080339 11.223436 19 C 5.583398 5.244833 4.673856 5.042126 11.453252 20 C 4.690080 4.166739 3.464501 4.533700 11.497169 21 C 5.776259 4.323724 3.754440 2.409989 9.955398 22 C 7.085745 5.389730 5.042055 1.300423 8.874952 23 C 9.194670 7.251688 7.177710 2.308150 7.766244 24 C 9.302223 7.562100 7.250006 1.377838 6.863459 25 C 10.629266 8.974498 8.577378 2.459842 5.388399 26 C 11.808574 10.035770 9.744088 3.742503 4.831461 27 C 13.042874 11.337638 10.979456 4.880774 3.508986 28 C 13.214205 11.682649 11.180514 5.072719 2.596002 29 C 12.182184 10.795944 10.189889 4.225574 3.509296 30 C 10.854222 9.421480 8.848542 2.839398 4.832775 31 C 14.575599 13.091305 12.553178 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170875 33 H 2.152953 3.226296 2.128883 7.333707 14.511338 34 H 5.897094 4.202803 4.476229 4.100071 11.196663 35 H 7.409090 6.856505 6.551598 5.490598 10.939501 36 H 6.017328 4.869785 4.028289 2.569654 9.721756 37 H 10.054427 8.029091 8.069639 3.351580 7.731224 38 H 11.850294 9.949226 9.793062 4.098210 5.634809 39 H 13.955212 12.178234 11.885085 5.846551 3.488493 40 H 12.501429 11.272587 10.566389 4.859336 3.489097 41 H 10.075204 8.793092 8.119251 2.464827 5.650918 42 H 3.931896 3.305289 2.070069 4.944839 12.131407 43 H 4.146462 2.795824 2.086341 5.124167 12.451037 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622717 1.516470 0.000000 15 C 4.633016 4.123472 2.682263 1.560292 0.000000 16 C 5.030248 5.058312 3.891181 2.586489 1.481837 17 C 5.725694 5.740968 4.981285 3.820167 2.454485 18 C 6.271945 5.857477 5.295032 4.365229 2.817960 19 C 5.713444 4.910277 4.480468 3.866198 2.422313 20 C 4.787942 3.853583 3.152906 2.665627 1.472106 21 C 5.473351 4.790328 2.596710 1.470019 1.577046 22 C 6.611663 6.176017 3.880869 2.616200 2.672092 23 C 8.507380 8.406291 6.081963 4.784120 4.869896 24 C 8.798349 8.378462 6.035670 4.829428 4.724473 25 C 10.197679 9.648483 7.314670 6.184708 5.966056 26 C 11.283480 10.872667 8.496919 7.330671 7.183635 27 C 12.575692 12.064553 9.701584 8.582133 8.362290 28 C 12.883256 12.165423 9.875701 8.846308 8.508203 29 C 11.955067 11.094467 8.888411 7.933215 7.519101 30 C 10.589720 9.789765 7.559202 6.561968 6.185641 31 C 14.282469 13.504303 11.238039 10.244412 9.870434 32 H 1.080343 3.137247 4.463871 4.874702 5.396133 33 H 3.152567 1.080367 2.872638 4.071170 4.444107 34 H 5.140163 5.498976 4.171112 2.766753 2.224459 35 H 7.335215 6.905249 6.325662 5.357362 3.799883 36 H 5.941489 4.880474 2.758630 2.181825 2.210455 37 H 9.280160 9.329298 7.023666 5.723070 5.842972 38 H 11.212158 10.989058 8.597852 7.384378 7.353418 39 H 13.429308 13.006095 10.618895 9.477127 9.300703 40 H 12.384466 11.373706 9.272965 8.416174 7.922975 41 H 9.912750 8.976073 6.843980 5.936507 5.481843 42 H 4.144966 2.665426 1.087058 2.177443 2.910825 43 H 3.901381 3.166777 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635815 3.734199 4.061904 3.636025 2.650333 22 C 3.089238 4.138345 4.658940 4.589421 3.875575 23 C 4.716423 5.575365 6.319387 6.622349 6.135451 24 C 4.823178 5.569078 6.005576 6.185483 5.771744 25 C 6.079724 6.650893 6.899383 7.103494 6.838564 26 C 7.147956 7.702994 8.065455 8.383296 8.141196 27 C 8.355953 8.807924 9.037315 9.355150 9.204671 28 C 8.637480 8.994187 8.997865 9.221483 9.152987 29 C 7.788391 8.122729 7.979199 8.084484 8.025688 30 C 6.477196 6.911434 6.863784 6.943212 6.785761 31 C 10.003708 10.288660 10.209084 10.436935 10.436787 32 H 5.549839 6.165084 6.837433 6.435429 5.622497 33 H 5.552806 6.155669 6.029532 4.912414 3.901298 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477956 4.390085 4.380176 3.704264 2.727370 37 H 5.537900 6.339849 7.173467 7.582882 7.140245 38 H 7.195600 7.821851 8.367925 8.753249 8.450659 39 H 9.216179 9.667035 9.968578 10.346653 10.198871 40 H 8.288073 8.536919 8.212908 8.232749 8.247375 41 H 5.933157 6.346143 6.148589 6.088017 5.927147 42 H 4.315275 5.254616 5.273152 4.257590 2.956521 43 H 4.670779 5.865174 6.283222 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613733 2.216877 1.368185 0.000000 25 C 4.865753 3.587729 2.539728 1.475189 0.000000 26 C 6.100135 4.722902 3.020644 2.507202 1.401372 27 C 7.285103 5.974893 4.404462 3.778447 2.422092 28 C 7.450743 6.306169 5.207425 4.267476 2.792398 29 C 6.488802 5.518147 4.955119 3.765078 2.422234 30 C 5.126953 4.131825 3.774148 2.485891 1.400733 31 C 8.831631 7.726843 6.621243 5.705458 4.230393 32 H 6.299057 7.326562 9.052283 9.464423 10.893407 33 H 5.004849 6.456654 8.791247 8.601196 9.775391 34 H 2.959500 3.056470 4.259494 4.668532 6.013024 35 H 4.878537 5.282685 6.697691 6.296992 7.005572 36 H 1.085497 2.132423 4.487385 3.914020 4.948118 37 H 4.931586 3.482928 1.080120 2.212843 2.945408 38 H 6.296714 4.842560 2.719389 2.734988 2.162688 39 H 8.230278 6.869675 5.065779 4.654207 3.406305 40 H 6.950374 6.155798 5.898625 4.635087 3.406623 41 H 4.470017 3.733597 4.042152 2.677023 2.147234 42 H 2.751392 4.143566 6.477294 6.201114 7.347441 43 H 3.086803 4.116139 6.092360 6.138970 7.417161 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400207 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916704 13.236418 13.617314 12.743334 11.368024 33 H 11.057384 12.179772 12.161530 11.017306 9.768068 34 H 6.935060 8.214376 8.668307 7.962454 6.634606 35 H 8.116640 8.972355 8.855109 7.858338 6.870129 36 H 6.270303 7.334753 7.315600 6.227740 4.936371 37 H 2.909408 4.244467 5.283024 5.313772 4.315837 38 H 1.084508 2.132985 3.385666 3.874937 3.404069 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874707 3.408941 2.155565 1.084227 2.150309 41 H 3.394409 3.874162 3.393574 2.147390 1.083391 42 H 8.611656 9.726799 9.747638 8.659205 7.390322 43 H 8.515440 9.731564 9.979268 9.069419 7.753309 31 32 33 34 35 31 C 0.000000 32 H 15.030008 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064578 5.530144 6.128869 0.000000 35 H 9.980118 7.868263 7.020482 4.186042 0.000000 36 H 8.634868 6.864901 4.859382 3.970491 5.126494 37 H 6.625250 9.746603 9.768500 4.953092 7.493766 38 H 4.586465 11.771421 11.271330 6.821889 8.480498 39 H 2.674091 14.050111 13.160028 8.993874 9.884738 40 H 2.674129 13.217757 11.199060 8.582456 8.028939 41 H 4.600056 10.739627 8.883665 6.241652 6.196760 42 H 11.056279 5.194191 2.568073 4.799454 6.245790 43 H 11.341599 4.809059 3.515616 4.756484 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622089 2.243422 0.000000 39 H 8.335103 4.695100 2.459671 0.000000 40 H 6.548229 6.336540 4.959113 4.301787 0.000000 41 H 4.130324 4.790773 4.296398 4.958219 2.482533 42 H 2.486075 7.483294 8.843549 10.696075 8.924140 43 H 3.240738 6.969144 8.548398 10.602611 9.506566 41 42 43 41 H 0.000000 42 H 6.570404 0.000000 43 H 7.122466 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276235 0.0637682 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2492240155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000016 -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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1942 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2027 758. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000000142 -0.000001093 2 9 0.000000092 0.000001525 0.000000060 3 9 0.000000207 0.000001339 0.000000992 4 8 -0.000000003 0.000000773 -0.000000831 5 1 -0.000000009 0.000001352 -0.000001003 6 7 0.000000238 0.000002624 0.000000085 7 7 -0.000000092 0.000001933 -0.000000588 8 7 0.000000143 0.000001639 -0.000000190 9 7 -0.000000056 -0.000000735 -0.000000189 10 7 -0.000000206 -0.000003835 0.000000749 11 6 0.000000202 0.000002656 -0.000000495 12 6 0.000000142 0.000002019 0.000000163 13 6 0.000000059 0.000000982 -0.000000108 14 6 0.000000042 0.000000839 -0.000000332 15 6 -0.000000033 0.000000871 0.000000321 16 6 0.000000057 0.000001094 -0.000000111 17 6 0.000000145 0.000001230 0.000000292 18 6 0.000000198 0.000001397 0.000000910 19 6 0.000000239 0.000001172 0.000001259 20 6 0.000000118 0.000001334 0.000000675 21 6 -0.000000071 0.000000253 0.000000152 22 6 0.000000004 -0.000000211 -0.000000181 23 6 -0.000000160 -0.000000919 -0.000001041 24 6 0.000000004 -0.000001006 -0.000000415 25 6 -0.000000140 -0.000001677 -0.000000162 26 6 -0.000000169 -0.000002110 -0.000000438 27 6 -0.000000105 -0.000002370 -0.000000208 28 6 -0.000000212 -0.000002835 0.000000428 29 6 -0.000000273 -0.000002496 0.000000894 30 6 -0.000000109 -0.000001826 0.000000416 31 6 -0.000000078 -0.000003506 0.000000315 32 1 0.000000089 0.000002932 -0.000000826 33 1 0.000000203 0.000001889 0.000000675 34 1 0.000000008 0.000001079 -0.000000575 35 1 0.000000152 0.000001197 0.000001281 36 1 0.000000033 0.000000043 0.000000406 37 1 -0.000000201 -0.000001103 -0.000001365 38 1 -0.000000149 -0.000002048 -0.000001018 39 1 -0.000000157 -0.000002987 -0.000000623 40 1 -0.000000122 -0.000002496 0.000001137 41 1 -0.000000057 -0.000001482 0.000000678 42 1 0.000000082 0.000000866 0.000000345 43 1 0.000000032 0.000000744 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000090 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 78 DE= -1.32D-11 DEPred=-3.52D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00018 0.00028 0.00193 0.00536 0.00730 Eigenvalues --- 0.00838 0.01239 0.01531 0.01594 0.01722 Eigenvalues --- 0.01813 0.01871 0.01887 0.02018 0.02087 Eigenvalues --- 0.02094 0.02105 0.02146 0.02162 0.02180 Eigenvalues --- 0.02196 0.02206 0.02212 0.02233 0.02332 Eigenvalues --- 0.02450 0.02470 0.02544 0.02579 0.02617 Eigenvalues --- 0.02859 0.03224 0.04166 0.05266 0.05390 Eigenvalues --- 0.05692 0.05991 0.06629 0.06728 0.07458 Eigenvalues --- 0.07770 0.08473 0.08996 0.10126 0.11688 Eigenvalues --- 0.12492 0.13229 0.14459 0.15473 0.15897 Eigenvalues --- 0.15979 0.16004 0.16019 0.16025 0.16050 Eigenvalues --- 0.16175 0.17186 0.18261 0.19131 0.20573 Eigenvalues --- 0.21507 0.21865 0.22459 0.22966 0.23580 Eigenvalues --- 0.23905 0.24291 0.24577 0.24756 0.24895 Eigenvalues --- 0.25780 0.26494 0.27398 0.28107 0.28838 Eigenvalues --- 0.29288 0.29663 0.30817 0.32048 0.32674 Eigenvalues --- 0.33060 0.33293 0.34362 0.34704 0.34943 Eigenvalues --- 0.35024 0.35268 0.35295 0.35401 0.35435 Eigenvalues --- 0.35466 0.35557 0.35657 0.35912 0.35993 Eigenvalues --- 0.36162 0.36435 0.38728 0.40302 0.42169 Eigenvalues --- 0.42662 0.42896 0.44869 0.45875 0.46391 Eigenvalues --- 0.46539 0.46910 0.47867 0.49049 0.49976 Eigenvalues --- 0.51160 0.51398 0.52230 0.52668 0.53538 Eigenvalues --- 0.54641 0.55095 0.56557 0.58906 0.60844 Eigenvalues --- 0.64345 0.68784 1.29927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.25315219D-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: 0.04631 0.95369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53420 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 -0.00000 -0.00001 -0.00001 2.94852 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 0.00000 1.99870 A10 2.15952 -0.00000 -0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 -0.00000 -0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A26 2.03241 -0.00000 -0.00000 0.00000 0.00000 2.03241 A27 2.14727 0.00000 -0.00000 0.00000 0.00000 2.14727 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94710 A29 2.07662 0.00000 0.00000 -0.00000 0.00000 2.07662 A30 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08532 0.00000 -0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 -0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10985 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 -0.00000 -0.00000 -0.00000 2.08152 A37 2.01644 -0.00000 -0.00000 -0.00000 -0.00000 2.01644 A38 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 A39 2.18132 -0.00000 -0.00000 0.00000 0.00000 2.18132 A40 2.15505 0.00000 0.00000 0.00000 0.00001 2.15505 A41 2.06099 -0.00000 0.00000 0.00000 0.00000 2.06099 A42 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08374 -0.00000 -0.00000 -0.00000 -0.00000 2.08374 A44 2.18380 -0.00000 -0.00000 -0.00000 -0.00000 2.18380 A45 2.03229 0.00000 0.00000 0.00000 0.00000 2.03230 A46 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A47 1.93537 -0.00000 -0.00000 0.00000 0.00000 1.93537 A48 1.94913 -0.00000 0.00000 -0.00000 -0.00000 1.94913 A49 1.99289 0.00000 0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 -0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A52 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A53 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A54 2.25063 0.00000 -0.00000 -0.00000 -0.00000 2.25063 A55 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 A56 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A57 2.20815 0.00000 -0.00000 0.00000 -0.00000 2.20815 A58 2.11653 0.00000 -0.00000 0.00000 0.00000 2.11653 A59 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10659 -0.00000 -0.00000 -0.00000 -0.00000 2.10659 A62 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07555 0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 0.00000 0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 -0.00000 -0.00000 0.00000 0.00000 2.10238 A66 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 -0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A71 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 -0.00000 0.00000 0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 0.00000 0.00000 0.00874 D2 3.13786 -0.00000 -0.00000 0.00000 0.00000 3.13786 D3 -0.00945 0.00000 -0.00000 -0.00000 -0.00000 -0.00945 D4 3.13008 0.00000 -0.00000 -0.00000 -0.00001 3.13007 D5 -0.89716 -0.00000 -0.00001 0.00002 0.00001 -0.89715 D6 1.64613 -0.00000 -0.00000 0.00002 0.00002 1.64615 D7 2.86575 -0.00000 -0.00000 0.00002 0.00002 2.86576 D8 -0.00680 -0.00000 -0.00000 0.00000 0.00000 -0.00680 D9 3.13451 -0.00000 -0.00000 0.00000 0.00000 3.13451 D10 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 -0.00000 0.00000 -0.00000 -0.00000 -3.13097 D12 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D13 3.13381 -0.00000 0.00000 -0.00001 -0.00000 3.13381 D14 0.00508 0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 -0.00000 0.00000 -3.13623 D16 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D17 3.13391 0.00000 -0.00000 0.00000 0.00000 3.13391 D18 -3.13712 -0.00000 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0.00000 -0.00000 -0.00000 -0.86528 D37 2.91711 0.00000 0.00000 -0.00001 -0.00001 2.91710 D38 1.61312 0.00000 0.00000 -0.00001 -0.00001 1.61311 D39 -0.04033 -0.00000 -0.00000 -0.00000 -0.00000 -0.04033 D40 -2.56038 -0.00000 0.00000 -0.00001 -0.00001 -2.56039 D41 2.45141 -0.00000 -0.00000 0.00000 0.00000 2.45141 D42 -0.06865 -0.00000 0.00000 -0.00000 -0.00000 -0.06865 D43 0.07406 0.00000 -0.00000 -0.00000 -0.00000 0.07406 D44 2.66883 0.00000 0.00000 -0.00000 -0.00000 2.66882 D45 -2.39646 0.00000 0.00000 0.00001 0.00001 -2.39645 D46 0.19830 0.00000 0.00000 0.00000 0.00000 0.19831 D47 -2.87199 -0.00000 0.00000 -0.00002 -0.00001 -2.87201 D48 0.28457 0.00000 0.00000 -0.00002 -0.00001 0.28455 D49 -0.28301 -0.00000 0.00000 -0.00001 -0.00001 -0.28302 D50 2.87355 0.00000 0.00000 -0.00001 -0.00001 2.87354 D51 2.29676 -0.00000 0.00000 -0.00002 -0.00002 2.29674 D52 -0.82987 -0.00000 0.00000 -0.00002 -0.00002 -0.82989 D53 0.06576 -0.00000 -0.00000 0.00003 0.00002 0.06578 D54 3.06846 0.00000 -0.00000 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2.65368 D73 2.74442 0.00000 0.00000 -0.00002 -0.00001 2.74440 D74 -0.25261 -0.00000 0.00000 -0.00000 -0.00000 -0.25261 D75 -0.11635 0.00000 0.00001 -0.00004 -0.00003 -0.11637 D76 3.01207 0.00000 0.00001 -0.00003 -0.00003 3.01205 D77 1.20296 0.00000 0.00001 -0.00004 -0.00003 1.20293 D78 -1.95180 0.00000 0.00001 -0.00004 -0.00003 -1.95183 D79 -2.73317 0.00000 0.00001 -0.00003 -0.00003 -2.73319 D80 0.39525 0.00000 0.00001 -0.00003 -0.00002 0.39523 D81 0.00872 -0.00000 0.00000 0.00000 0.00000 0.00872 D82 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D83 -3.13058 0.00000 0.00000 0.00000 0.00001 -3.13057 D84 0.00439 0.00000 0.00000 0.00000 0.00001 0.00439 D85 -3.04551 0.00000 0.00003 0.00003 0.00006 -3.04545 D86 0.09731 0.00000 0.00003 0.00003 0.00005 0.09737 D87 0.10299 0.00000 0.00003 0.00003 0.00006 0.10305 D88 -3.03737 0.00000 0.00003 0.00003 0.00006 -3.03732 D89 -3.13471 -0.00000 0.00000 0.00000 0.00000 -3.13470 D90 0.01360 0.00000 0.00000 0.00000 0.00001 0.01360 D91 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D92 -3.12921 0.00000 0.00000 0.00000 0.00001 -3.12921 D93 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D94 -0.00441 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D95 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13838 0.00000 -0.00000 -0.00000 -0.00000 3.13838 D97 -0.00290 0.00000 -0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13208 -0.00000 -0.00000 -0.00000 -0.00001 3.13207 D100 -0.00628 -0.00000 -0.00000 -0.00000 -0.00000 -0.00629 D101 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D102 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 -0.00000 -0.00000 -0.00000 3.13721 D104 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D105 0.00238 -0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 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 0.000037 0.000004 NO Predicted change in Energy=-3.853294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636951 5.304883 7.292634 2 9 0 -1.112346 7.928866 3.839664 3 9 0 3.889840 9.619485 3.879473 4 8 0 3.111949 5.625465 4.902910 5 1 0 3.256044 5.387748 3.965312 6 7 0 5.261620 7.451516 0.951899 7 7 0 4.353295 6.048858 2.459992 8 7 0 4.952824 7.085700 3.083764 9 7 0 2.052649 7.543071 8.479014 10 7 0 -0.385706 9.409312 15.450009 11 6 0 4.561713 6.314274 1.182968 12 6 0 5.485860 7.911135 2.171122 13 6 0 4.938241 7.172834 4.535973 14 6 0 3.537424 6.927732 5.062585 15 6 0 2.418953 8.006988 4.925726 16 6 0 1.062353 7.512940 4.591960 17 6 0 0.117027 8.365521 4.153007 18 6 0 0.347461 9.796655 4.257212 19 6 0 1.635627 10.182235 4.203035 20 6 0 2.660451 9.346054 4.363872 21 6 0 3.072427 7.578986 6.295712 22 6 0 2.291779 6.919484 7.363194 23 6 0 1.000814 5.525850 8.868913 24 6 0 1.320373 6.766160 9.350001 25 6 0 0.952480 7.318228 10.667597 26 6 0 0.308773 6.531202 11.632000 27 6 0 -0.038745 7.064189 12.862925 28 6 0 0.260175 8.402504 13.146013 29 6 0 0.906844 9.198239 12.194257 30 6 0 1.248665 8.654587 10.965041 31 6 0 -0.097614 8.960179 14.422263 32 1 0 4.195851 5.665538 0.400391 33 1 0 6.011921 8.816075 2.438584 34 1 0 0.832111 6.462129 4.717012 35 1 0 -0.482360 10.433290 4.558935 36 1 0 3.700049 8.372197 6.689680 37 1 0 0.433185 4.738963 9.343534 38 1 0 0.080148 5.490981 11.427480 39 1 0 -0.536334 6.451722 13.606221 40 1 0 1.136263 10.233490 12.420466 41 1 0 1.749027 9.261346 10.219913 42 1 0 5.324468 8.148147 4.821082 43 1 0 5.582472 6.391242 4.947653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134874 0.000000 3 F 5.944827 5.280307 0.000000 4 O 2.826513 4.927557 4.195800 0.000000 5 H 3.701270 5.055285 4.279798 0.977938 0.000000 6 N 7.612568 7.013879 3.892629 4.854486 4.166790 7 N 5.593429 5.942319 3.870284 2.772733 1.976617 8 N 5.646318 6.169976 2.860622 2.971599 2.557192 9 N 2.567058 5.629352 5.370525 4.193787 5.144617 10 N 9.353087 11.726885 12.337008 11.738500 12.701716 11 C 6.848439 6.469922 4.318214 4.051449 3.210087 12 C 6.916396 6.805929 2.895549 4.280468 3.815584 13 C 4.689023 6.137266 2.741576 2.421639 2.518328 14 C 3.349411 4.911025 2.961332 1.379284 1.911736 15 C 3.676296 3.695363 2.420393 2.480406 2.912651 16 C 3.535438 2.338432 3.597200 2.803586 3.117917 17 C 4.640574 1.341719 3.985143 4.127932 4.330795 18 C 5.572485 2.407077 3.566865 5.045607 5.289946 19 C 5.773577 3.572263 2.345817 4.840817 5.066495 20 C 5.094729 4.064138 1.349372 3.786449 4.022657 21 C 2.868098 4.864866 3.266499 2.399522 3.204061 22 C 1.743764 5.002218 4.688296 2.898303 3.849886 23 C 1.714104 5.960980 7.070985 4.493996 5.399115 24 C 2.543287 6.134641 6.683585 4.928240 5.885722 25 C 3.989039 7.159403 7.746127 6.384385 7.345324 26 C 4.700852 8.043230 9.080926 7.345666 8.292889 27 C 6.077109 9.127953 10.132410 8.680936 9.635020 28 C 6.764082 9.418932 10.026179 9.153869 10.116781 29 C 6.302156 8.688364 8.843718 8.413735 9.367717 30 C 4.985765 7.541356 7.623130 7.028289 7.981104 31 C 8.197652 10.681044 11.290921 10.584881 11.548035 32 H 7.360779 6.717753 5.275543 4.631320 3.697170 33 H 7.418263 7.314735 2.687909 4.966159 4.656091 34 H 2.936122 2.588817 4.474380 2.435616 2.755866 35 H 6.185883 2.680741 4.498897 6.012699 6.307578 36 H 3.745443 5.610552 3.080424 3.329106 4.065251 37 H 2.444486 6.546506 8.100860 5.261256 6.108578 38 H 4.422128 8.058553 9.409076 7.195826 8.110544 39 H 6.774938 9.894412 11.146092 9.473136 10.414475 40 H 7.129973 9.165026 8.994873 9.036088 9.973180 41 H 4.922918 7.118325 6.701681 6.583898 7.509721 42 H 5.271670 6.514894 2.260447 3.356466 3.553945 43 H 4.716592 6.957911 3.798364 2.586871 2.717400 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350396 0.000000 9 N 8.183113 6.614701 6.142387 0.000000 10 N 15.681851 14.229944 13.668324 7.617296 0.000000 11 C 1.355206 1.320861 2.088322 7.812658 15.414430 12 C 1.322134 2.198687 1.341039 7.191099 14.596187 13 C 3.609408 2.432114 1.454894 4.900131 12.347568 14 C 4.488312 2.865581 2.438041 3.775604 11.377511 15 C 4.917378 3.695374 3.265286 3.602118 10.981492 16 C 5.557667 4.185585 4.194395 4.011332 11.117119 17 C 6.127752 5.116561 5.115286 4.810135 11.356254 18 C 6.369751 5.772581 5.471346 5.080347 11.223470 19 C 5.583417 5.244876 4.673874 5.042131 11.453280 20 C 4.690087 4.166771 3.464513 4.533714 11.497195 21 C 5.776258 4.323732 3.754442 2.409988 9.955397 22 C 7.085740 5.389733 5.042054 1.300423 8.874951 23 C 9.194660 7.251685 7.177706 2.308151 7.766243 24 C 9.302218 7.562100 7.250002 1.377839 6.863458 25 C 10.629263 8.974498 8.577374 2.459842 5.388399 26 C 11.808566 10.035763 9.744076 3.742500 4.831461 27 C 13.042869 11.337633 10.979445 4.880772 3.508986 28 C 13.214206 11.682650 11.180509 5.072718 2.596001 29 C 12.182189 10.795950 10.189890 4.225574 3.509296 30 C 10.854226 9.421487 8.848544 2.839400 4.832775 31 C 14.575601 13.091306 12.553173 6.477193 1.158007 32 H 2.151684 2.100876 3.128955 8.566364 16.170885 33 H 2.152953 3.226297 2.128883 7.333700 14.511331 34 H 5.897077 4.202816 4.476228 4.100098 11.196704 35 H 7.409115 6.856556 6.551618 5.490597 10.939533 36 H 6.017333 4.869794 4.028294 2.569648 9.721747 37 H 10.054416 8.029087 8.069637 3.351580 7.731221 38 H 11.850280 9.949213 9.793043 4.098206 5.634810 39 H 13.955205 12.178226 11.885070 5.846549 3.488493 40 H 12.501439 11.272599 10.566396 4.859338 3.489096 41 H 10.075212 8.793104 8.119260 2.464830 5.650918 42 H 3.931898 3.305290 2.070070 4.944833 12.131393 43 H 4.146466 2.795811 2.086340 5.124145 12.450999 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537222 0.000000 14 C 4.059178 3.622712 1.516471 0.000000 15 C 4.633026 4.123463 2.682262 1.560288 0.000000 16 C 5.030263 5.058303 3.891184 2.586490 1.481838 17 C 5.725730 5.740967 4.981292 3.820168 2.454487 18 C 6.271991 5.857483 5.295036 4.365227 2.817960 19 C 5.713485 4.910282 4.480469 3.866193 2.422310 20 C 4.787968 3.853580 3.152908 2.665626 1.472107 21 C 5.473355 4.790326 2.596710 1.470019 1.577047 22 C 6.611661 6.176013 3.880866 2.616199 2.672094 23 C 8.507371 8.406285 6.081962 4.784119 4.869896 24 C 8.798347 8.378458 6.035663 4.829426 4.724484 25 C 10.197679 9.648479 7.314659 6.184705 5.966072 26 C 11.283476 10.872657 8.496898 7.330665 7.183657 27 C 12.575690 12.064545 9.701563 8.582127 8.362313 28 C 12.883259 12.165421 9.875686 8.846305 8.508224 29 C 11.955074 11.094470 8.888405 7.933215 7.519116 30 C 10.589726 9.789768 7.559199 6.561969 6.185652 31 C 14.282474 13.504300 11.238023 10.244409 9.870456 32 H 1.080343 3.137247 4.463869 4.874702 5.396148 33 H 3.152567 1.080367 2.872642 4.071161 4.444087 34 H 5.140161 5.498959 4.171112 2.766753 2.224459 35 H 7.335265 6.905256 6.325663 5.357355 3.799881 36 H 5.941497 4.880478 2.758631 2.181826 2.210457 37 H 9.280150 9.329293 7.023668 5.723071 5.842970 38 H 11.212147 10.989041 8.597823 7.384368 7.353442 39 H 13.429303 13.006083 10.618869 9.477120 9.300730 40 H 12.384479 11.373715 9.272965 8.416176 7.922988 41 H 9.912760 8.976081 6.843987 5.936510 5.481847 42 H 4.144968 2.665429 1.087058 2.177444 2.910823 43 H 3.901375 3.166786 1.093344 2.117369 3.552318 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453308 0.000000 19 C 2.757724 2.368354 1.345726 0.000000 20 C 2.442590 2.734030 2.358886 1.332416 0.000000 21 C 2.635817 3.734195 4.061894 3.636014 2.650332 22 C 3.089242 4.138342 4.658929 4.589410 3.875576 23 C 4.716423 5.575355 6.319370 6.622336 6.135450 24 C 4.823195 5.569088 6.005578 6.185484 5.771754 25 C 6.079749 6.650916 6.899397 7.103505 6.838580 26 C 7.147997 7.703041 8.065494 8.383323 8.141220 27 C 8.355995 8.807974 9.037357 9.355182 9.204698 28 C 8.637513 8.994221 8.997892 9.221505 9.153011 29 C 7.788410 8.122742 7.979204 8.084491 8.025703 30 C 6.477209 6.911438 6.863779 6.943211 6.785772 31 C 10.003743 10.288698 10.209116 10.436961 10.436812 32 H 5.549861 6.165131 6.837493 6.435480 5.622529 33 H 5.552784 6.155650 6.029515 4.912396 3.901277 34 H 1.082984 2.110059 3.400790 3.840443 3.432865 35 H 3.303887 2.190824 1.088551 2.162304 3.331275 36 H 3.477958 4.390081 4.380164 3.704252 2.727370 37 H 5.537893 6.339831 7.173443 7.582863 7.140241 38 H 7.195650 7.821911 8.367977 8.753284 8.450687 39 H 9.216230 9.667097 9.968633 10.346693 10.198902 40 H 8.288085 8.536922 8.212901 8.232749 8.247387 41 H 5.933153 6.346123 6.148557 6.087998 5.927148 42 H 4.315276 5.254619 5.273151 4.257587 2.956519 43 H 4.670781 5.865179 6.283223 5.523013 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613732 2.216877 1.368185 0.000000 25 C 4.865752 3.587729 2.539728 1.475189 0.000000 26 C 6.100132 4.722900 3.020646 2.507202 1.401372 27 C 7.285101 5.974892 4.404464 3.778447 2.422092 28 C 7.450743 6.306169 5.207424 4.267476 2.792398 29 C 6.488803 5.518147 4.955116 3.765077 2.422233 30 C 5.126955 4.131825 3.774146 2.485891 1.400733 31 C 8.831630 7.726843 6.621242 5.705458 4.230392 32 H 6.299062 7.326561 9.052273 9.464421 10.893409 33 H 5.004842 6.456647 8.791240 8.601189 9.775384 34 H 2.959506 3.056482 4.259502 4.668556 6.013057 35 H 4.878520 5.282665 6.697663 6.296984 7.005578 36 H 1.085497 2.132421 4.487384 3.914016 4.948111 37 H 4.931587 3.482929 1.080120 2.212842 2.945406 38 H 6.296709 4.842557 2.719394 2.734988 2.162688 39 H 8.230275 6.869674 5.065782 4.654207 3.406305 40 H 6.950377 6.155799 5.898623 4.635087 3.406623 41 H 4.470020 3.733597 4.042147 2.677022 2.147234 42 H 2.751393 4.143566 6.477296 6.201110 7.347433 43 H 3.086798 4.116130 6.092353 6.138951 7.417134 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400207 0.000000 29 C 2.790504 2.428049 1.399005 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916703 13.236419 13.617320 12.743344 11.368033 33 H 11.057371 12.179760 12.161523 11.017305 9.768068 34 H 6.935107 8.214424 8.668346 7.962479 6.634626 35 H 8.116677 8.972396 8.855132 7.858332 6.870112 36 H 6.270291 7.334741 7.315592 6.227737 4.936369 37 H 2.909411 4.244468 5.283021 5.313767 4.315832 38 H 1.084508 2.132985 3.385666 3.874937 3.404069 39 H 2.148970 1.084067 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155564 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611638 9.726780 9.747627 8.659203 7.390324 43 H 8.515397 9.731519 9.979234 9.069398 7.753294 31 32 33 34 35 31 C 0.000000 32 H 15.030017 0.000000 33 H 13.451979 4.168720 0.000000 34 H 10.064618 5.530147 6.128844 0.000000 35 H 9.980147 7.868329 7.020466 4.186041 0.000000 36 H 8.634860 6.864910 4.859382 3.970497 5.126473 37 H 6.625247 9.746590 9.768494 4.953095 7.493729 38 H 4.586465 11.771413 11.271310 6.821946 8.480551 39 H 2.674090 14.050111 13.160012 8.993930 9.884796 40 H 2.674129 13.217771 11.199065 8.582475 8.028919 41 H 4.600057 10.739637 8.883671 6.241656 6.196710 42 H 11.056267 5.194193 2.568076 4.799454 6.245786 43 H 11.341562 4.809050 3.515633 4.756484 7.298728 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622072 2.243433 0.000000 39 H 8.335089 4.695105 2.459672 0.000000 40 H 6.548230 6.336534 4.959113 4.301787 0.000000 41 H 4.130329 4.790765 4.296397 4.958220 2.482534 42 H 2.486080 7.483299 8.843524 10.696052 8.924144 43 H 3.240734 6.969143 8.548344 10.602558 9.506554 41 42 43 41 H 0.000000 42 H 6.570416 0.000000 43 H 7.122466 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2485041704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000076 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1045 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1875 38. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000003 -0.000000044 -0.000000848 2 9 -0.000000783 0.000001066 -0.000000098 3 9 -0.000000361 0.000001223 0.000001337 4 8 0.000000146 0.000001399 -0.000001010 5 1 -0.000000083 0.000001450 -0.000000917 6 7 0.000000229 0.000002238 -0.000000749 7 7 0.000000142 0.000002620 -0.000000384 8 7 0.000000108 0.000001188 -0.000001131 9 7 -0.000000334 -0.000000661 0.000000037 10 7 -0.000000202 -0.000003921 0.000000652 11 6 0.000000150 0.000002566 -0.000000635 12 6 -0.000000150 0.000001988 0.000001684 13 6 -0.000000452 0.000001140 0.000000089 14 6 0.000000962 -0.000000291 -0.000000271 15 6 -0.000000362 0.000001588 0.000000540 16 6 -0.000000207 0.000000851 -0.000000156 17 6 0.000001715 0.000002290 0.000000582 18 6 -0.000000363 0.000000640 0.000000985 19 6 0.000000060 0.000001826 0.000001138 20 6 0.000000881 0.000000745 0.000000326 21 6 -0.000000156 0.000000103 0.000000141 22 6 -0.000000193 -0.000000613 -0.000000389 23 6 -0.000000239 -0.000000649 -0.000001000 24 6 0.000000229 -0.000001056 -0.000000537 25 6 -0.000000028 -0.000001346 -0.000000006 26 6 -0.000000203 -0.000002053 -0.000000635 27 6 -0.000000156 -0.000002218 -0.000000070 28 6 -0.000000126 -0.000003165 -0.000000026 29 6 -0.000000339 -0.000002282 0.000001374 30 6 -0.000000070 -0.000002423 0.000000114 31 6 -0.000000125 -0.000003185 0.000000691 32 1 0.000000145 0.000002974 -0.000000940 33 1 0.000000203 0.000001945 0.000000602 34 1 -0.000000017 0.000001086 -0.000000613 35 1 0.000000342 0.000001319 0.000001214 36 1 0.000000073 0.000000153 0.000000253 37 1 -0.000000162 -0.000001143 -0.000001412 38 1 -0.000000241 -0.000002110 -0.000001059 39 1 -0.000000196 -0.000003011 -0.000000692 40 1 -0.000000054 -0.000002528 0.000001106 41 1 -0.000000026 -0.000001422 0.000000748 42 1 0.000000057 0.000000932 0.000000338 43 1 0.000000188 0.000000790 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003921 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001004 RMS 0.000000175 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 79 DE= 3.27D-11 DEPred=-3.85D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00009 0.00155 0.00219 0.00604 0.00743 Eigenvalues --- 0.00919 0.01260 0.01536 0.01587 0.01739 Eigenvalues --- 0.01790 0.01870 0.01903 0.01988 0.02085 Eigenvalues --- 0.02098 0.02120 0.02146 0.02162 0.02176 Eigenvalues --- 0.02196 0.02206 0.02222 0.02238 0.02344 Eigenvalues --- 0.02458 0.02473 0.02505 0.02564 0.02618 Eigenvalues --- 0.02980 0.03388 0.04310 0.05251 0.05542 Eigenvalues --- 0.05678 0.05902 0.06731 0.06756 0.07486 Eigenvalues --- 0.07737 0.08352 0.09066 0.10198 0.12405 Eigenvalues --- 0.12981 0.13597 0.13939 0.14719 0.15751 Eigenvalues --- 0.15968 0.15991 0.16007 0.16032 0.16038 Eigenvalues --- 0.16168 0.17196 0.18328 0.19415 0.20754 Eigenvalues --- 0.21178 0.22094 0.22177 0.22859 0.23505 Eigenvalues --- 0.23910 0.24269 0.24359 0.24537 0.24840 Eigenvalues --- 0.25812 0.26286 0.27355 0.27622 0.28202 Eigenvalues --- 0.28856 0.29573 0.30114 0.32016 0.32695 Eigenvalues --- 0.33203 0.33617 0.34204 0.34883 0.34901 Eigenvalues --- 0.34989 0.35254 0.35280 0.35374 0.35406 Eigenvalues --- 0.35463 0.35491 0.35574 0.35790 0.35949 Eigenvalues --- 0.36168 0.36578 0.38780 0.40219 0.41963 Eigenvalues --- 0.42325 0.42763 0.45207 0.45656 0.45894 Eigenvalues --- 0.46331 0.47440 0.47894 0.48761 0.50055 Eigenvalues --- 0.50521 0.51433 0.51738 0.52483 0.53497 Eigenvalues --- 0.54449 0.55140 0.56476 0.58921 0.60787 Eigenvalues --- 0.64101 0.68641 1.29371 Eigenvalue 1 is 9.36D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50076 0.49335 0.48058 0.47317 0.06545 D76 D75 D83 D90 D78 1 -0.06360 -0.06289 0.06040 0.05807 -0.05307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.64951942D-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: 1.00712 -0.00712 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 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 -0.00000 0.00001 0.00001 2.94852 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98019 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 -0.00000 0.00000 0.00000 2.54305 R30 2.05706 -0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 -0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 -0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A16 1.88806 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 -0.00000 0.00000 0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 -0.00000 0.00000 0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 -0.00000 0.00000 0.00000 2.10818 A26 2.03241 0.00000 0.00000 -0.00000 -0.00000 2.03241 A27 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A28 1.94710 0.00000 -0.00000 0.00000 0.00000 1.94711 A29 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A30 2.10650 -0.00000 -0.00000 0.00000 0.00000 2.10650 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 0.00000 -0.00000 0.00000 0.00000 2.08532 A33 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A34 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A35 2.07431 0.00000 -0.00000 0.00000 0.00000 2.07431 A36 2.08152 0.00000 -0.00000 0.00000 0.00000 2.08152 A37 2.01644 -0.00000 -0.00000 0.00000 0.00000 2.01644 A38 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 A39 2.18132 -0.00000 0.00000 -0.00000 -0.00000 2.18132 A40 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A41 2.06099 -0.00000 0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 0.00000 -0.00000 0.00000 0.00000 2.08374 A44 2.18380 0.00000 -0.00000 0.00000 0.00000 2.18380 A45 2.03230 -0.00000 0.00000 -0.00000 -0.00000 2.03229 A46 2.12908 0.00000 0.00000 -0.00000 -0.00000 2.12908 A47 1.93537 -0.00000 0.00000 -0.00000 -0.00000 1.93537 A48 1.94913 -0.00000 -0.00000 0.00000 0.00000 1.94913 A49 1.99289 -0.00000 -0.00000 0.00000 0.00000 1.99289 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A52 1.93214 0.00000 -0.00000 -0.00000 -0.00000 1.93214 A53 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A54 2.25063 0.00000 -0.00000 0.00000 0.00000 2.25063 A55 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 A56 2.07846 0.00000 -0.00000 -0.00000 -0.00000 2.07845 A57 2.20815 -0.00000 -0.00000 0.00000 0.00000 2.20815 A58 2.11653 -0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08744 0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10659 A62 2.10102 -0.00000 -0.00000 0.00000 0.00000 2.10102 A63 2.07556 0.00000 0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 0.00000 -0.00000 0.00000 0.00000 2.08714 A65 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A68 2.09092 0.00000 -0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 0.00000 0.00000 -0.00000 -0.00000 0.00874 D2 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D3 -0.00945 -0.00000 -0.00000 0.00000 0.00000 -0.00945 D4 3.13007 0.00000 -0.00000 -0.00000 -0.00000 3.13007 D5 -0.89715 0.00000 0.00000 -0.00002 -0.00002 -0.89717 D6 1.64615 -0.00000 0.00000 -0.00002 -0.00002 1.64612 D7 2.86576 -0.00000 0.00000 -0.00003 -0.00003 2.86574 D8 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D9 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 0.00000 -0.00000 0.00000 0.00000 0.00560 D11 -3.13097 -0.00000 -0.00000 0.00000 0.00000 -3.13097 D12 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D13 3.13381 0.00000 -0.00000 0.00000 0.00000 3.13381 D14 0.00508 -0.00000 0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D17 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D18 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D19 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D20 -0.82927 0.00000 -0.00000 0.00003 0.00003 -0.82924 D21 -2.98230 0.00000 -0.00000 0.00003 0.00003 -2.98226 D22 1.22388 0.00000 -0.00000 0.00003 0.00003 1.22392 D23 2.30425 0.00000 -0.00000 0.00004 0.00004 2.30429 D24 0.15123 0.00000 -0.00000 0.00004 0.00004 0.15127 D25 -1.92577 0.00000 -0.00000 0.00004 0.00004 -1.92573 D26 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D27 -3.13527 0.00000 -0.00000 0.00000 0.00000 -3.13526 D28 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D29 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D30 1.20671 -0.00000 -0.00000 0.00001 0.00001 1.20672 D31 -1.29409 0.00000 -0.00000 0.00001 0.00001 -1.29408 D32 -2.59808 0.00000 -0.00000 0.00001 0.00001 -2.59807 D33 -2.96766 -0.00000 -0.00000 0.00000 0.00000 -2.96766 D34 0.81472 -0.00000 -0.00000 0.00001 0.00001 0.81473 D35 -0.48927 0.00000 -0.00000 0.00001 0.00001 -0.48926 D36 -0.86528 -0.00000 -0.00000 0.00000 0.00000 -0.86528 D37 2.91710 -0.00000 -0.00000 0.00001 0.00001 2.91711 D38 1.61311 0.00000 -0.00000 0.00001 0.00001 1.61312 D39 -0.04033 0.00000 -0.00000 -0.00000 -0.00000 -0.04033 D40 -2.56039 0.00000 -0.00000 0.00001 0.00001 -2.56038 D41 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 D42 -0.06865 0.00000 -0.00000 0.00001 0.00001 -0.06865 D43 0.07406 0.00000 -0.00000 -0.00000 -0.00000 0.07406 D44 2.66882 0.00000 -0.00000 0.00000 0.00000 2.66882 D45 -2.39645 -0.00000 0.00000 -0.00001 -0.00001 -2.39646 D46 0.19831 -0.00000 0.00000 -0.00000 -0.00000 0.19830 D47 -2.87201 0.00000 -0.00000 0.00002 0.00002 -2.87199 D48 0.28455 0.00000 -0.00000 0.00002 0.00002 0.28457 D49 -0.28302 -0.00000 -0.00000 0.00001 0.00001 -0.28301 D50 2.87354 -0.00000 -0.00000 0.00001 0.00001 2.87355 D51 2.29674 -0.00000 -0.00000 0.00002 0.00002 2.29676 D52 -0.82989 -0.00000 -0.00000 0.00002 0.00002 -0.82987 D53 0.06578 -0.00000 0.00000 -0.00003 -0.00003 0.06576 D54 3.06847 0.00000 0.00000 -0.00002 -0.00002 3.06845 D55 -2.48075 -0.00000 0.00000 -0.00001 -0.00001 -2.48076 D56 0.52194 0.00000 0.00000 -0.00001 -0.00001 0.52193 D57 1.23360 -0.00000 0.00000 -0.00003 -0.00003 1.23357 D58 -2.04690 -0.00000 0.00000 -0.00002 -0.00002 -2.04691 D59 -0.20535 -0.00000 0.00000 -0.00001 -0.00001 -0.20536 D60 -2.55784 -0.00000 0.00000 -0.00001 -0.00001 -2.55785 D61 2.32220 -0.00000 -0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 -0.00000 0.00001 0.00001 -0.03029 D63 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 -0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51039 -0.00000 0.00000 -0.00000 -0.00000 0.51038 D69 0.50700 0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 0.00000 0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 -0.00000 0.00000 0.00000 -0.27126 D72 2.65368 0.00000 -0.00000 0.00000 0.00000 2.65368 D73 2.74440 0.00000 -0.00000 0.00001 0.00001 2.74442 D74 -0.25261 -0.00000 -0.00000 0.00000 0.00000 -0.25261 D75 -0.11637 -0.00000 -0.00000 0.00003 0.00003 -0.11635 D76 3.01205 -0.00000 -0.00000 0.00003 0.00003 3.01207 D77 1.20293 0.00000 -0.00000 0.00003 0.00003 1.20296 D78 -1.95183 0.00000 -0.00000 0.00003 0.00003 -1.95180 D79 -2.73319 0.00000 -0.00000 0.00003 0.00003 -2.73317 D80 0.39523 0.00000 -0.00000 0.00003 0.00002 0.39525 D81 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D82 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D84 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D85 -3.04545 -0.00000 0.00000 0.00000 0.00000 -3.04545 D86 0.09737 -0.00000 0.00000 0.00000 0.00000 0.09737 D87 0.10305 0.00000 0.00000 0.00000 0.00000 0.10305 D88 -3.03732 0.00000 0.00000 0.00000 0.00000 -3.03732 D89 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D90 0.01360 0.00000 0.00000 -0.00000 -0.00000 0.01360 D91 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D92 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D93 3.13596 -0.00000 -0.00000 0.00000 0.00000 3.13596 D94 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00441 D95 -0.00444 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D96 3.13838 0.00000 -0.00000 0.00000 0.00000 3.13838 D97 -0.00290 0.00000 -0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13207 0.00000 -0.00000 -0.00000 -0.00000 3.13207 D100 -0.00629 0.00000 -0.00000 0.00000 0.00000 -0.00629 D101 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13721 0.00000 -0.00000 -0.00000 -0.00000 3.13721 D104 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D105 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.750154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636992 5.304856 7.292656 2 9 0 -1.112337 7.928863 3.839686 3 9 0 3.889857 9.619477 3.879502 4 8 0 3.111949 5.625453 4.902904 5 1 0 3.256017 5.387753 3.965298 6 7 0 5.261613 7.451542 0.951891 7 7 0 4.353238 6.048896 2.459966 8 7 0 4.952810 7.085704 3.083752 9 7 0 2.052657 7.543061 8.479016 10 7 0 -0.385750 9.409342 15.449982 11 6 0 4.561662 6.314325 1.182945 12 6 0 5.485875 7.911132 2.171122 13 6 0 4.938244 7.172817 4.535962 14 6 0 3.537432 6.927717 5.062586 15 6 0 2.418963 8.006981 4.925744 16 6 0 1.062361 7.512937 4.591984 17 6 0 0.117038 8.365518 4.153025 18 6 0 0.347475 9.796651 4.257221 19 6 0 1.635642 10.182231 4.203045 20 6 0 2.660464 9.346046 4.363889 21 6 0 3.072447 7.578966 6.295720 22 6 0 2.291801 6.919465 7.363203 23 6 0 1.000846 5.525830 8.868931 24 6 0 1.320387 6.766148 9.350008 25 6 0 0.952482 7.318226 10.667596 26 6 0 0.308781 6.531201 11.632006 27 6 0 -0.038748 7.064197 12.862924 28 6 0 0.260153 8.402519 13.145998 29 6 0 0.906816 9.198252 12.194237 30 6 0 1.248648 8.654591 10.965028 31 6 0 -0.097647 8.960203 14.422241 32 1 0 4.195771 5.665616 0.400358 33 1 0 6.011972 8.816048 2.438596 34 1 0 0.832114 6.462127 4.717044 35 1 0 -0.482344 10.433291 4.558936 36 1 0 3.700078 8.372172 6.689686 37 1 0 0.433224 4.738939 9.343555 38 1 0 0.080170 5.490975 11.427495 39 1 0 -0.536331 6.451731 13.606224 40 1 0 1.136220 10.233509 12.420435 41 1 0 1.749005 9.261350 10.219896 42 1 0 5.324479 8.148125 4.821080 43 1 0 5.582475 6.391216 4.947627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134903 0.000000 3 F 5.944827 5.280313 0.000000 4 O 2.826517 4.927548 4.195798 0.000000 5 H 3.701274 5.055249 4.279791 0.977938 0.000000 6 N 7.612584 7.013875 3.892629 4.854498 4.166805 7 N 5.593432 5.942256 3.870253 2.772732 1.976620 8 N 5.646321 6.169957 2.860611 2.971601 2.557200 9 N 2.567058 5.629336 5.370506 4.193793 5.144617 10 N 9.353087 11.726837 12.336976 11.738508 12.701717 11 C 6.848451 6.469874 4.318191 4.051457 3.210098 12 C 6.916407 6.805940 2.895562 4.280477 3.815597 13 C 4.689019 6.137258 2.741569 2.421638 2.518333 14 C 3.349411 4.911021 2.961329 1.379283 1.911734 15 C 3.676307 3.695362 2.420391 2.480408 2.912640 16 C 3.535457 2.338431 3.597203 2.803583 3.117895 17 C 4.640603 1.341720 3.985146 4.127925 4.330764 18 C 5.572517 2.407077 3.566865 5.045604 5.289917 19 C 5.773602 3.572266 2.345816 4.840816 5.066474 20 C 5.094741 4.064139 1.349371 3.786447 4.022641 21 C 2.868098 4.864869 3.266489 2.399523 3.204057 22 C 1.743764 5.002221 4.688286 2.898307 3.849885 23 C 1.714104 5.960991 7.070978 4.494002 5.399118 24 C 2.543287 6.134631 6.683569 4.928246 5.885723 25 C 3.989039 7.159380 7.746106 6.384392 7.345325 26 C 4.700853 8.043214 9.080907 7.345675 8.292894 27 C 6.077110 9.127928 10.132387 8.680945 9.635024 28 C 6.764082 9.418892 10.026150 9.153876 10.116782 29 C 6.302156 8.688317 8.843686 8.413741 9.367715 30 C 4.985764 7.541315 7.623101 7.028294 7.981102 31 C 8.197653 10.680999 11.290889 10.584888 11.548036 32 H 7.360793 6.717683 5.275513 4.631328 3.697180 33 H 7.418276 7.314775 2.687952 4.966169 4.656106 34 H 2.936134 2.588815 4.474386 2.435614 2.755850 35 H 6.185924 2.680741 4.498896 6.012700 6.307551 36 H 3.745440 5.610558 3.080409 3.329106 4.065248 37 H 2.444485 6.546522 8.100854 5.261260 6.108582 38 H 4.422130 8.058550 9.409062 7.195837 8.110552 39 H 6.774939 9.894391 11.146070 9.473145 10.414481 40 H 7.129972 9.164969 8.994836 9.036092 9.973176 41 H 4.922918 7.118278 6.701649 6.583902 7.509716 42 H 5.271663 6.514892 2.260440 3.356464 3.553949 43 H 4.716585 6.957902 3.798357 2.586869 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614693 6.142389 0.000000 10 N 15.681846 14.229937 13.668327 7.617296 0.000000 11 C 1.355205 1.320861 2.088321 7.812653 15.414420 12 C 1.322134 2.198687 1.341038 7.191105 14.596189 13 C 3.609407 2.432117 1.454894 4.900139 12.347582 14 C 4.488319 2.865571 2.438041 3.775605 11.377513 15 C 4.917385 3.695345 3.265283 3.602103 10.981467 16 C 5.557676 4.185544 4.194388 4.011311 11.117081 17 C 6.127745 5.116500 5.115268 4.810121 11.356214 18 C 6.369732 5.772515 5.471323 5.080342 11.223436 19 C 5.583397 5.244817 4.673853 5.042127 11.453251 20 C 4.690079 4.166725 3.464498 4.533703 11.497169 21 C 5.776261 4.323719 3.754439 2.409988 9.955396 22 C 7.085747 5.389726 5.042055 1.300423 8.874951 23 C 9.194673 7.251686 7.177710 2.308151 7.766244 24 C 9.302225 7.562097 7.250006 1.377839 6.863458 25 C 10.629267 8.974493 8.577377 2.459841 5.388399 26 C 11.808574 10.035764 9.744082 3.742500 4.831460 27 C 13.042874 11.337632 10.979450 4.880772 3.508986 28 C 13.214204 11.682644 11.180512 5.072717 2.596001 29 C 12.182183 10.795939 10.189891 4.225574 3.509296 30 C 10.854221 9.421475 8.848545 2.839399 4.832775 31 C 14.575598 13.091299 12.553175 6.477193 1.158007 32 H 2.151684 2.100877 3.128955 8.566356 16.170868 33 H 2.152953 3.226296 2.128883 7.333713 14.511340 34 H 5.897099 4.202793 4.476229 4.100070 11.196661 35 H 7.409092 6.856489 6.551596 5.490600 10.939500 36 H 6.017328 4.869780 4.028288 2.569654 9.721753 37 H 10.054431 8.029090 8.069641 3.351580 7.731224 38 H 11.850293 9.949219 9.793051 4.098206 5.634809 39 H 13.955211 12.178228 11.885076 5.846548 3.488492 40 H 12.501428 11.272583 10.566394 4.859336 3.489097 41 H 10.075203 8.793088 8.119259 2.464830 5.650918 42 H 3.931895 3.305288 2.070069 4.944838 12.131403 43 H 4.146461 2.795830 2.086341 5.124165 12.451034 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059176 3.622721 1.516470 0.000000 15 C 4.633011 4.123479 2.682263 1.560292 0.000000 16 C 5.030241 5.058321 3.891180 2.586489 1.481838 17 C 5.725683 5.740977 4.981285 3.820166 2.454486 18 C 6.271933 5.857486 5.295031 4.365229 2.817961 19 C 5.713431 4.910284 4.480467 3.866196 2.422312 20 C 4.787931 3.853589 3.152905 2.665627 1.472107 21 C 5.473348 4.790332 2.596710 1.470019 1.577046 22 C 6.611660 6.176020 3.880868 2.616200 2.672091 23 C 8.507380 8.406295 6.081964 4.784121 4.869896 24 C 8.798347 8.378465 6.035669 4.829428 4.724473 25 C 10.197676 9.648485 7.314669 6.184707 5.966056 26 C 11.283479 10.872665 8.496907 7.330667 7.183644 27 C 12.575690 12.064551 9.701574 8.582130 8.362297 28 C 12.883251 12.165424 9.875698 8.846307 8.508201 29 C 11.955061 11.094471 8.888417 7.933215 7.519089 30 C 10.589714 9.789771 7.559210 6.561969 6.185628 31 C 14.282464 13.504303 11.238036 10.244410 9.870431 32 H 1.080343 3.137247 4.463871 4.874698 5.396124 33 H 3.152567 1.080367 2.872637 4.071176 4.444121 34 H 5.140158 5.498984 4.171112 2.766752 2.224459 35 H 7.335203 6.905258 6.325661 5.357360 3.799883 36 H 5.941486 4.880477 2.758629 2.181825 2.210455 37 H 9.280161 9.329303 7.023668 5.723071 5.842971 38 H 11.212158 10.989052 8.597831 7.384372 7.353435 39 H 13.429307 13.006091 10.618879 9.477123 9.300716 40 H 12.384459 11.373713 9.272978 8.416176 7.922957 41 H 9.912743 8.976082 6.843998 5.936510 5.481818 42 H 4.144965 2.665425 1.087058 2.177444 2.910825 43 H 3.901384 3.166773 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757726 2.368355 1.345726 0.000000 20 C 2.442590 2.734029 2.358885 1.332417 0.000000 21 C 2.635815 3.734200 4.061905 3.636025 2.650334 22 C 3.089238 4.138346 4.658941 4.589421 3.875577 23 C 4.716424 5.575366 6.319389 6.622350 6.135453 24 C 4.823180 5.569081 6.005579 6.185485 5.771747 25 C 6.079725 6.650897 6.899387 7.103496 6.838566 26 C 7.147979 7.703028 8.065489 8.383319 8.141209 27 C 8.355971 8.807954 9.037345 9.355170 9.204682 28 C 8.637480 8.994188 8.997866 9.221483 9.152988 29 C 7.788371 8.122702 7.979171 8.084463 8.025676 30 C 6.477173 6.911403 6.863752 6.943188 6.785748 31 C 10.003707 10.288661 10.209085 10.436935 10.436786 32 H 5.549826 6.165066 6.837413 6.435409 5.622482 33 H 5.552822 6.155688 6.029553 4.912433 3.901315 34 H 1.082984 2.110059 3.400789 3.840445 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390087 4.380179 3.704266 2.727372 37 H 5.537897 6.339846 7.173465 7.582880 7.140245 38 H 7.195641 7.821910 8.367983 8.753288 8.450682 39 H 9.216209 9.667081 9.968625 10.346684 10.198889 40 H 8.288040 8.536872 8.212857 8.232712 8.247354 41 H 5.933112 6.346081 6.148522 6.087969 5.927120 42 H 4.315275 5.254617 5.273153 4.257590 2.956521 43 H 4.670778 5.865174 6.283221 5.523014 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613732 2.216877 1.368185 0.000000 25 C 4.865752 3.587729 2.539728 1.475189 0.000000 26 C 6.100132 4.722901 3.020647 2.507202 1.401372 27 C 7.285101 5.974892 4.404465 3.778447 2.422092 28 C 7.450741 6.306168 5.207425 4.267476 2.792398 29 C 6.488802 5.518146 4.955117 3.765077 2.422233 30 C 5.126953 4.131824 3.774145 2.485891 1.400733 31 C 8.831628 7.726842 6.621243 5.705458 4.230392 32 H 6.299052 7.326558 9.052282 9.464419 10.893403 33 H 5.004856 6.456660 8.791253 8.601202 9.775396 34 H 2.959500 3.056469 4.259493 4.668532 6.013024 35 H 4.878537 5.282685 6.697691 6.296994 7.005575 36 H 1.085497 2.132423 4.487385 3.914020 4.948116 37 H 4.931587 3.482929 1.080120 2.212844 2.945409 38 H 6.296710 4.842558 2.719396 2.734988 2.162688 39 H 8.230275 6.869674 5.065783 4.654207 3.406305 40 H 6.950374 6.155798 5.898622 4.635087 3.406623 41 H 4.470019 3.733597 4.042148 2.677022 2.147235 42 H 2.751391 4.143566 6.477294 6.201113 7.347438 43 H 3.086802 4.116138 6.092360 6.138968 7.417158 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916704 13.236417 13.617307 12.743324 11.368014 33 H 11.057382 12.179770 12.161533 11.017315 9.768079 34 H 6.935081 8.214393 8.668306 7.962435 6.634584 35 H 8.116680 8.972390 8.855110 7.858301 6.870088 36 H 6.270295 7.334745 7.315597 6.227744 4.936377 37 H 2.909415 4.244472 5.283024 5.313769 4.315834 38 H 1.084508 2.132985 3.385666 3.874937 3.404069 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147390 1.083391 42 H 8.611643 9.726786 9.747635 8.659213 7.390332 43 H 8.515420 9.731546 9.979266 9.069432 7.753325 31 32 33 34 35 31 C 0.000000 32 H 15.030001 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064576 5.530135 6.128883 0.000000 35 H 9.980118 7.868243 7.020503 4.186041 0.000000 36 H 8.634865 6.864896 4.859388 3.970491 5.126495 37 H 6.625251 9.746602 9.768506 4.953089 7.493763 38 H 4.586466 11.771424 11.271322 6.821929 8.480567 39 H 2.674091 14.050113 13.160023 8.993902 9.884794 40 H 2.674129 13.217743 11.199074 8.582425 8.028874 41 H 4.600056 10.739613 8.883682 6.241611 6.196678 42 H 11.056275 5.194190 2.568072 4.799454 6.245791 43 H 11.341596 4.809064 3.515609 4.756483 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622074 2.243438 0.000000 39 H 8.335092 4.695108 2.459672 0.000000 40 H 6.548238 6.336536 4.959113 4.301787 0.000000 41 H 4.130339 4.790767 4.296398 4.958220 2.482533 42 H 2.486075 7.483295 8.843526 10.696056 8.924155 43 H 3.240737 6.969146 8.548362 10.602583 9.506590 41 42 43 41 H 0.000000 42 H 6.570426 0.000000 43 H 7.122499 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276235 0.0637682 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2494077812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000039 -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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1927 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2102 375. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000143 -0.000000180 -0.000001098 2 9 -0.000000056 0.000001474 0.000000056 3 9 0.000000096 0.000001318 0.000001015 4 8 -0.000000042 0.000001142 -0.000000885 5 1 0.000000020 0.000001285 -0.000001023 6 7 0.000000093 0.000002551 -0.000000131 7 7 0.000000120 0.000002078 -0.000000599 8 7 0.000000110 0.000001595 -0.000000105 9 7 -0.000000079 -0.000000757 0.000000082 10 7 -0.000000163 -0.000003830 0.000000761 11 6 0.000000179 0.000002591 -0.000000611 12 6 0.000000103 0.000001993 0.000000382 13 6 -0.000000102 0.000001030 -0.000000124 14 6 0.000000262 0.000000551 -0.000000170 15 6 0.000000085 0.000000908 0.000000131 16 6 0.000000012 0.000001009 -0.000000064 17 6 0.000000391 0.000001500 0.000000306 18 6 0.000000173 0.000001263 0.000000958 19 6 0.000000007 0.000001445 0.000001125 20 6 0.000000234 0.000001023 0.000000924 21 6 -0.000000046 0.000000244 0.000000045 22 6 -0.000000070 -0.000000319 -0.000000293 23 6 -0.000000100 -0.000000737 -0.000001083 24 6 -0.000000030 -0.000001019 -0.000000425 25 6 -0.000000096 -0.000001652 -0.000000126 26 6 -0.000000187 -0.000002023 -0.000000557 27 6 -0.000000128 -0.000002573 -0.000000290 28 6 -0.000000148 -0.000002802 0.000000288 29 6 -0.000000191 -0.000002433 0.000000844 30 6 -0.000000070 -0.000001906 0.000000414 31 6 -0.000000210 -0.000003406 0.000000554 32 1 0.000000162 0.000002909 -0.000000845 33 1 0.000000182 0.000001944 0.000000680 34 1 0.000000016 0.000001076 -0.000000613 35 1 0.000000211 0.000001188 0.000001250 36 1 -0.000000009 0.000000105 0.000000389 37 1 -0.000000156 -0.000001034 -0.000001295 38 1 -0.000000219 -0.000002059 -0.000001081 39 1 -0.000000224 -0.000002992 -0.000000626 40 1 -0.000000058 -0.000002509 0.000001174 41 1 -0.000000051 -0.000001537 0.000000758 42 1 0.000000068 0.000000813 0.000000369 43 1 0.000000055 0.000000735 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000055 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 80 DE= -2.14D-11 DEPred=-3.75D-11 R= 5.70D-01 Trust test= 5.70D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00014 0.00180 0.00243 0.00565 0.00779 Eigenvalues --- 0.00939 0.01160 0.01535 0.01588 0.01739 Eigenvalues --- 0.01807 0.01875 0.01918 0.01996 0.02090 Eigenvalues --- 0.02101 0.02145 0.02153 0.02168 0.02176 Eigenvalues --- 0.02197 0.02206 0.02224 0.02249 0.02363 Eigenvalues --- 0.02458 0.02485 0.02536 0.02585 0.02629 Eigenvalues --- 0.02971 0.03380 0.04436 0.05206 0.05480 Eigenvalues --- 0.05687 0.05939 0.06633 0.06722 0.07467 Eigenvalues --- 0.07835 0.08360 0.09131 0.10099 0.12369 Eigenvalues --- 0.13087 0.13633 0.14591 0.14593 0.15799 Eigenvalues --- 0.15974 0.16001 0.16012 0.16030 0.16043 Eigenvalues --- 0.16177 0.17168 0.18293 0.19706 0.20553 Eigenvalues --- 0.21677 0.21973 0.22426 0.22847 0.23605 Eigenvalues --- 0.23908 0.24323 0.24389 0.24796 0.24900 Eigenvalues --- 0.25796 0.26480 0.27261 0.27672 0.28734 Eigenvalues --- 0.29255 0.30071 0.30430 0.32141 0.32793 Eigenvalues --- 0.32934 0.33213 0.34334 0.34782 0.34886 Eigenvalues --- 0.35005 0.35268 0.35289 0.35387 0.35445 Eigenvalues --- 0.35461 0.35494 0.35580 0.35801 0.35948 Eigenvalues --- 0.36176 0.36380 0.38845 0.40225 0.42165 Eigenvalues --- 0.42627 0.43368 0.45458 0.45869 0.46201 Eigenvalues --- 0.46362 0.47587 0.47924 0.48891 0.49901 Eigenvalues --- 0.50861 0.51392 0.51789 0.52326 0.53410 Eigenvalues --- 0.54527 0.55109 0.56454 0.58798 0.60747 Eigenvalues --- 0.63982 0.68138 1.29541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.98799269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46810 0.53190 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 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 -0.00000 0.00001 0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 -0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51791 R32 2.79262 0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79475 -0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 -0.00000 0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A16 1.88805 -0.00000 0.00000 -0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 -0.00000 0.00000 0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 -0.00000 -0.00000 0.00000 0.00000 2.10818 A26 2.03241 0.00000 0.00000 -0.00000 -0.00000 2.03241 A27 2.14727 -0.00000 0.00000 -0.00000 0.00000 2.14727 A28 1.94711 -0.00000 -0.00000 0.00000 0.00000 1.94711 A29 2.07662 0.00000 -0.00000 0.00000 0.00000 2.07662 A30 2.10650 -0.00000 -0.00000 0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 0.00000 -0.00000 0.00000 0.00000 2.08532 A33 2.09756 0.00000 0.00000 -0.00000 0.00000 2.09756 A34 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 -0.00000 0.00000 0.00000 2.08152 A37 2.01644 0.00000 -0.00000 0.00000 0.00000 2.01645 A38 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 A39 2.18132 -0.00000 0.00000 -0.00000 -0.00000 2.18132 A40 2.15505 -0.00000 0.00000 -0.00001 -0.00000 2.15504 A41 2.06099 -0.00000 0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 -0.00000 0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 0.00000 -0.00000 0.00000 0.00000 2.08375 A44 2.18380 0.00000 -0.00000 0.00000 0.00000 2.18380 A45 2.03229 -0.00000 0.00000 -0.00000 -0.00000 2.03229 A46 2.12908 0.00000 0.00000 -0.00000 0.00000 2.12908 A47 1.93537 -0.00000 0.00000 -0.00000 -0.00000 1.93537 A48 1.94913 -0.00000 -0.00000 0.00000 -0.00000 1.94913 A49 1.99289 0.00000 -0.00000 0.00000 0.00000 1.99289 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A52 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A53 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A54 2.25063 -0.00000 -0.00000 0.00000 -0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 0.00000 0.00000 1.99656 A56 2.07845 0.00000 0.00000 0.00000 0.00000 2.07846 A57 2.20815 -0.00000 -0.00000 -0.00000 -0.00000 2.20815 A58 2.11653 -0.00000 -0.00000 -0.00000 -0.00000 2.11653 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A60 2.07921 -0.00000 -0.00000 0.00000 0.00000 2.07921 A61 2.10659 0.00000 0.00000 -0.00000 0.00000 2.10659 A62 2.10102 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 0.00000 -0.00000 0.00000 0.00000 2.08714 A65 2.10237 -0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 -0.00000 0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A71 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14164 0.00000 0.00000 -0.00000 0.00000 3.14164 A77 3.14161 0.00000 0.00000 -0.00000 0.00000 3.14161 D1 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D2 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D3 -0.00945 0.00000 -0.00000 0.00000 0.00000 -0.00945 D4 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D5 -0.89717 0.00000 0.00001 -0.00000 0.00001 -0.89716 D6 1.64612 0.00000 0.00001 -0.00001 0.00000 1.64613 D7 2.86574 0.00000 0.00001 -0.00001 0.00000 2.86574 D8 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13451 0.00000 0.00000 -0.00000 0.00000 3.13451 D10 0.00560 -0.00000 -0.00000 0.00000 0.00000 0.00560 D11 -3.13097 -0.00000 -0.00000 0.00000 -0.00000 -3.13097 D12 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D13 3.13381 0.00000 -0.00000 0.00000 0.00000 3.13381 D14 0.00508 -0.00000 0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D17 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D18 -3.13712 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.86528 D37 2.91711 -0.00000 -0.00000 0.00001 0.00000 2.91711 D38 1.61312 0.00000 -0.00000 0.00001 0.00000 1.61312 D39 -0.04033 -0.00000 0.00000 -0.00000 -0.00000 -0.04033 D40 -2.56038 -0.00000 -0.00000 0.00000 -0.00000 -2.56039 D41 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 -0.00000 -0.00000 -0.00000 -0.00000 -0.06865 D43 0.07406 0.00000 0.00000 0.00000 0.00000 0.07406 D44 2.66882 0.00000 -0.00000 0.00000 0.00000 2.66883 D45 -2.39646 0.00000 0.00000 -0.00000 0.00000 -2.39646 D46 0.19830 0.00000 0.00000 -0.00000 0.00000 0.19830 D47 -2.87199 -0.00000 -0.00001 0.00001 0.00000 -2.87199 D48 0.28457 -0.00000 -0.00001 0.00001 0.00000 0.28457 D49 -0.28301 0.00000 -0.00000 0.00001 0.00000 -0.28301 D50 2.87355 0.00000 -0.00000 0.00001 0.00000 2.87355 D51 2.29676 -0.00000 -0.00001 0.00001 0.00000 2.29676 D52 -0.82987 -0.00000 -0.00001 0.00001 0.00000 -0.82987 D53 0.06576 0.00000 0.00001 -0.00002 -0.00000 0.06575 D54 3.06845 0.00000 0.00001 -0.00001 0.00000 3.06845 D55 -2.48076 -0.00000 0.00001 -0.00001 -0.00000 -2.48077 D56 0.52193 0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 -0.00000 0.00001 -0.00002 -0.00000 1.23357 D58 -2.04691 0.00000 0.00001 -0.00001 -0.00000 -2.04692 D59 -0.20536 -0.00000 0.00001 -0.00001 -0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 0.00000 -0.00000 -0.03029 D63 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02242 D66 2.91692 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 -0.00000 0.00000 -0.00001 -0.00000 0.51038 D69 0.50699 0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 0.00000 0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 -0.00000 -0.00000 0.00000 0.00000 -0.27126 D72 2.65368 -0.00000 -0.00000 0.00001 0.00000 2.65369 D73 2.74442 0.00000 -0.00001 0.00001 0.00000 2.74442 D74 -0.25261 0.00000 -0.00000 0.00000 -0.00000 -0.25261 D75 -0.11635 -0.00000 -0.00001 0.00001 -0.00001 -0.11635 D76 3.01207 -0.00000 -0.00001 0.00001 -0.00001 3.01207 D77 1.20296 0.00000 -0.00002 0.00001 -0.00000 1.20296 D78 -1.95180 -0.00000 -0.00002 0.00001 -0.00000 -1.95181 D79 -2.73317 -0.00000 -0.00001 0.00001 -0.00001 -2.73317 D80 0.39525 -0.00000 -0.00001 0.00001 -0.00001 0.39525 D81 0.00872 -0.00000 -0.00000 0.00000 0.00000 0.00872 D82 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D84 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D85 -3.04545 0.00000 -0.00000 0.00001 0.00001 -3.04544 D86 0.09737 0.00000 -0.00000 0.00001 0.00001 0.09738 D87 0.10305 0.00000 -0.00000 0.00001 0.00001 0.10306 D88 -3.03732 0.00000 -0.00000 0.00001 0.00001 -3.03731 D89 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D90 0.01360 0.00000 0.00000 0.00000 0.00000 0.01361 D91 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D92 -3.12921 -0.00000 0.00000 0.00000 0.00000 -3.12920 D93 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D94 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D95 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13838 0.00000 -0.00000 -0.00000 -0.00000 3.13838 D97 -0.00290 0.00000 -0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13207 0.00000 0.00000 -0.00000 -0.00000 3.13207 D100 -0.00629 0.00000 -0.00000 -0.00000 -0.00000 -0.00629 D101 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13721 -0.00000 0.00000 -0.00000 -0.00000 3.13721 D104 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D105 0.00238 -0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D107 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D112 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.733463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636980 5.304861 7.292654 2 9 0 -1.112335 7.928867 3.839672 3 9 0 3.889860 9.619480 3.879513 4 8 0 3.111945 5.625454 4.902903 5 1 0 3.256017 5.387751 3.965298 6 7 0 5.261614 7.451542 0.951894 7 7 0 4.353244 6.048891 2.459968 8 7 0 4.952811 7.085702 3.083754 9 7 0 2.052656 7.543062 8.479016 10 7 0 -0.385744 9.409338 15.449987 11 6 0 4.561669 6.314320 1.182947 12 6 0 5.485872 7.911133 2.171125 13 6 0 4.938242 7.172814 4.535965 14 6 0 3.537429 6.927716 5.062587 15 6 0 2.418961 8.006982 4.925741 16 6 0 1.062361 7.512938 4.591977 17 6 0 0.117040 8.365521 4.153015 18 6 0 0.347477 9.796654 4.257212 19 6 0 1.635644 10.182235 4.203043 20 6 0 2.660464 9.346047 4.363890 21 6 0 3.072442 7.578966 6.295719 22 6 0 2.291795 6.919466 7.363202 23 6 0 1.000837 5.525835 8.868929 24 6 0 1.320384 6.766151 9.350008 25 6 0 0.952483 7.318227 10.667598 26 6 0 0.308791 6.531198 11.632010 27 6 0 -0.038736 7.064193 12.862930 28 6 0 0.260158 8.402516 13.146002 29 6 0 0.906811 9.198253 12.194238 30 6 0 1.248642 8.654594 10.965028 31 6 0 -0.097642 8.960199 14.422246 32 1 0 4.195782 5.665610 0.400360 33 1 0 6.011964 8.816052 2.438600 34 1 0 0.832112 6.462129 4.717036 35 1 0 -0.482344 10.433293 4.558921 36 1 0 3.700072 8.372173 6.689685 37 1 0 0.433214 4.738946 9.343554 38 1 0 0.080187 5.490970 11.427501 39 1 0 -0.536312 6.451723 13.606232 40 1 0 1.136210 10.233511 12.420434 41 1 0 1.748992 9.261355 10.219893 42 1 0 5.324479 8.148121 4.821084 43 1 0 5.582472 6.391212 4.947629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134902 0.000000 3 F 5.944824 5.280314 0.000000 4 O 2.826519 4.927546 4.195798 0.000000 5 H 3.701277 5.055250 4.279794 0.977938 0.000000 6 N 7.612584 7.013867 3.892636 4.854497 4.166803 7 N 5.593435 5.942259 3.870263 2.772734 1.976621 8 N 5.646323 6.169954 2.860617 2.971601 2.557198 9 N 2.567058 5.629345 5.370499 4.193793 5.144618 10 N 9.353087 11.726855 12.336970 11.738509 12.701719 11 C 6.848454 6.469874 4.318202 4.051457 3.210098 12 C 6.916406 6.805931 2.895564 4.280475 3.815595 13 C 4.689020 6.137257 2.741570 2.421638 2.518331 14 C 3.349412 4.911022 2.961328 1.379283 1.911734 15 C 3.676306 3.695361 2.420390 2.480408 2.912642 16 C 3.535456 2.338431 3.597204 2.803581 3.117896 17 C 4.640602 1.341720 3.985146 4.127923 4.330765 18 C 5.572515 2.407077 3.566865 5.045602 5.289918 19 C 5.773602 3.572268 2.345816 4.840818 5.066478 20 C 5.094739 4.064138 1.349371 3.786447 4.022644 21 C 2.868098 4.864870 3.266484 2.399522 3.204057 22 C 1.743763 5.002225 4.688281 2.898307 3.849887 23 C 1.714104 5.960997 7.070973 4.494003 5.399121 24 C 2.543287 6.134641 6.683562 4.928247 5.885725 25 C 3.989038 7.159394 7.746099 6.384392 7.345327 26 C 4.700852 8.043234 9.080901 7.345674 8.292894 27 C 6.077109 9.127949 10.132381 8.680944 9.635025 28 C 6.764082 9.418909 10.026144 9.153876 10.116784 29 C 6.302157 8.688329 8.843680 8.413743 9.367718 30 C 4.985765 7.541325 7.623094 7.028296 7.981105 31 C 8.197652 10.681017 11.290884 10.584889 11.548038 32 H 7.360796 6.717686 5.275527 4.631329 3.697181 33 H 7.418274 7.314762 2.687946 4.966167 4.656103 34 H 2.936135 2.588815 4.474387 2.435613 2.755851 35 H 6.185923 2.680738 4.498895 6.012699 6.307553 36 H 3.745440 5.610557 3.080400 3.329106 4.065248 37 H 2.444485 6.546528 8.100850 5.261263 6.108585 38 H 4.422127 8.058573 9.409056 7.195834 8.110551 39 H 6.774937 9.894415 11.146065 9.473143 10.414481 40 H 7.129972 9.164978 8.994830 9.036095 9.973180 41 H 4.922919 7.118282 6.701641 6.583905 7.509720 42 H 5.271663 6.514892 2.260439 3.356464 3.553948 43 H 4.716588 6.957901 3.798357 2.586869 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183114 6.614695 6.142388 0.000000 10 N 15.681846 14.229940 13.668327 7.617297 0.000000 11 C 1.355205 1.320862 2.088322 7.812654 15.414423 12 C 1.322135 2.198687 1.341038 7.191101 14.596186 13 C 3.609407 2.432116 1.454894 4.900137 12.347580 14 C 4.488318 2.865573 2.438041 3.775605 11.377514 15 C 4.917382 3.695350 3.265283 3.602105 10.981472 16 C 5.557670 4.185547 4.194385 4.011317 11.117092 17 C 6.127738 5.116503 5.115265 4.810128 11.356229 18 C 6.369726 5.772519 5.471321 5.080348 11.223451 19 C 5.583395 5.244825 4.673855 5.042130 11.453259 20 C 4.690079 4.166732 3.464500 4.533701 11.497171 21 C 5.776259 4.323721 3.754439 2.409988 9.955397 22 C 7.085746 5.389729 5.042055 1.300423 8.874951 23 C 9.194672 7.251689 7.177711 2.308151 7.766243 24 C 9.302223 7.562099 7.250005 1.377838 6.863458 25 C 10.629265 8.974496 8.577376 2.459842 5.388399 26 C 11.808571 10.035765 9.744079 3.742500 4.831460 27 C 13.042872 11.337634 10.979448 4.880772 3.508986 28 C 13.214204 11.682647 11.180511 5.072718 2.596001 29 C 12.182183 10.795943 10.189892 4.225576 3.509296 30 C 10.854221 9.421480 8.848546 2.839401 4.832775 31 C 14.575597 13.091302 12.553175 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566359 16.170874 33 H 2.152953 3.226296 2.128883 7.333707 14.511336 34 H 5.897094 4.202796 4.476228 4.100078 11.196672 35 H 7.409085 6.856493 6.551595 5.490610 10.939521 36 H 6.017326 4.869782 4.028287 2.569652 9.721754 37 H 10.054431 8.029094 8.069642 3.351580 7.731221 38 H 11.850290 9.949218 9.793046 4.098204 5.634810 39 H 13.955209 12.178228 11.885073 5.846548 3.488493 40 H 12.501429 11.272588 10.566397 4.859339 3.489096 41 H 10.075204 8.793094 8.119262 2.464832 5.650918 42 H 3.931895 3.305288 2.070069 4.944835 12.131402 43 H 4.146462 2.795826 2.086341 5.124164 12.451032 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622718 1.516470 0.000000 15 C 4.633012 4.123474 2.682264 1.560293 0.000000 16 C 5.030241 5.058313 3.891180 2.586489 1.481837 17 C 5.725683 5.740968 4.981284 3.820166 2.454484 18 C 6.271934 5.857477 5.295031 4.365229 2.817960 19 C 5.713436 4.910279 4.480469 3.866199 2.422314 20 C 4.787937 3.853586 3.152907 2.665628 1.472106 21 C 5.473350 4.790329 2.596710 1.470019 1.577046 22 C 6.611662 6.176018 3.880868 2.616200 2.672092 23 C 8.507382 8.406293 6.081963 4.784121 4.869897 24 C 8.798349 8.378462 6.035667 4.829427 4.724475 25 C 10.197678 9.648482 7.314666 6.184707 5.966059 26 C 11.283480 10.872660 8.496902 7.330665 7.183648 27 C 12.575692 12.064547 9.701570 8.582129 8.362302 28 C 12.883254 12.165421 9.875697 8.846307 8.508206 29 C 11.955065 11.094470 8.888419 7.933217 7.519094 30 C 10.589718 9.789769 7.559211 6.561971 6.185631 31 C 14.282468 13.504300 11.238035 10.244411 9.870437 32 H 1.080344 3.137247 4.463871 4.874700 5.396128 33 H 3.152567 1.080367 2.872638 4.071172 4.444113 34 H 5.140158 5.498978 4.171111 2.766753 2.224459 35 H 7.335203 6.905249 6.325662 5.357362 3.799883 36 H 5.941487 4.880473 2.758629 2.181824 2.210454 37 H 9.280164 9.329302 7.023668 5.723072 5.842972 38 H 11.212157 10.989045 8.597824 7.384368 7.353439 39 H 13.429307 13.006085 10.618873 9.477121 9.300720 40 H 12.384464 11.373713 9.272981 8.416179 7.922961 41 H 9.912747 8.976081 6.844002 5.936513 5.481821 42 H 4.144966 2.665425 1.087058 2.177444 2.910827 43 H 3.901382 3.166775 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635816 3.734200 4.061906 3.636027 2.650333 22 C 3.089241 4.138349 4.658943 4.589423 3.875575 23 C 4.716427 5.575371 6.319392 6.622351 6.135451 24 C 4.823186 5.569089 6.005586 6.185488 5.771745 25 C 6.079733 6.650908 6.899397 7.103501 6.838566 26 C 7.147989 7.703044 8.065504 8.383327 8.141211 27 C 8.355983 8.807970 9.037361 9.355179 9.204685 28 C 8.637490 8.994202 8.997880 9.221491 9.152990 29 C 7.788380 8.122712 7.979181 8.084468 8.025677 30 C 6.477180 6.911411 6.863760 6.943191 6.785748 31 C 10.003718 10.288676 10.209100 10.436943 10.436789 32 H 5.549829 6.165069 6.837417 6.435418 5.622490 33 H 5.552811 6.155674 6.029539 4.912422 3.901306 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390086 4.380178 3.704265 2.727368 37 H 5.537901 6.339851 7.173468 7.582882 7.140244 38 H 7.195652 7.821928 8.367999 8.753297 8.450683 39 H 9.216221 9.667100 9.968643 10.346695 10.198891 40 H 8.288047 8.536880 8.212865 8.232715 8.247355 41 H 5.933116 6.346085 6.148525 6.087968 5.927118 42 H 4.315275 5.254617 5.273154 4.257593 2.956523 43 H 4.670778 5.865173 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539728 1.475189 0.000000 26 C 6.100131 4.722900 3.020646 2.507202 1.401372 27 C 7.285100 5.974891 4.404463 3.778447 2.422092 28 C 7.450742 6.306169 5.207423 4.267476 2.792398 29 C 6.488804 5.518148 4.955116 3.765077 2.422233 30 C 5.126955 4.131826 3.774145 2.485891 1.400732 31 C 8.831630 7.726843 6.621242 5.705458 4.230392 32 H 6.299054 7.326561 9.052286 9.464423 10.893407 33 H 5.004851 6.456656 8.791249 8.601196 9.775390 34 H 2.959501 3.056473 4.259499 4.668540 6.013034 35 H 4.878540 5.282690 6.697697 6.297005 7.005590 36 H 1.085498 2.132423 4.487384 3.914018 4.948115 37 H 4.931587 3.482928 1.080120 2.212843 2.945407 38 H 6.296706 4.842555 2.719394 2.734987 2.162688 39 H 8.230273 6.869672 5.065781 4.654206 3.406305 40 H 6.950378 6.155800 5.898621 4.635087 3.406623 41 H 4.470022 3.733599 4.042147 2.677023 2.147234 42 H 2.751392 4.143565 6.477292 6.201110 7.347435 43 H 3.086803 4.116139 6.092360 6.138966 7.417156 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916708 13.236421 13.617313 12.743330 11.368020 33 H 11.057375 12.179764 12.161528 11.017311 9.768075 34 H 6.935092 8.214405 8.668316 7.962443 6.634591 35 H 8.116700 8.972412 8.855130 7.858316 6.870101 36 H 6.270292 7.334743 7.315597 6.227746 4.936378 37 H 2.909413 4.244469 5.283021 5.313766 4.315831 38 H 1.084508 2.132985 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874707 3.408941 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611637 9.726781 9.747633 8.659213 7.390332 43 H 8.515413 9.731540 9.979263 9.069433 7.753326 31 32 33 34 35 31 C 0.000000 32 H 15.030007 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064587 5.530137 6.128874 0.000000 35 H 9.980139 7.868246 7.020490 4.186041 0.000000 36 H 8.634866 6.864898 4.859383 3.970492 5.126497 37 H 6.625247 9.746608 9.768503 4.953095 7.493767 38 H 4.586466 11.771426 11.271313 6.821941 8.480589 39 H 2.674091 14.050116 13.160015 8.993915 9.884819 40 H 2.674129 13.217750 11.199071 8.582433 8.028887 41 H 4.600057 10.739619 8.883679 6.241617 6.196685 42 H 11.056274 5.194191 2.568073 4.799454 6.245793 43 H 11.341594 4.809061 3.515614 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622069 2.243436 0.000000 39 H 8.335089 4.695105 2.459672 0.000000 40 H 6.548241 6.336533 4.959113 4.301787 0.000000 41 H 4.130343 4.790765 4.296397 4.958220 2.482533 42 H 2.486075 7.483294 8.843518 10.696050 8.924158 43 H 3.240740 6.969147 8.548352 10.602575 9.506594 41 42 43 41 H 0.000000 42 H 6.570430 0.000000 43 H 7.122504 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276233 0.0637682 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2491502398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000015 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2349 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2229 2137. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000076 -0.000000205 -0.000001053 2 9 0.000000143 0.000001573 0.000000058 3 9 0.000000123 0.000001284 0.000000983 4 8 0.000000013 0.000000725 -0.000001035 5 1 -0.000000044 0.000001343 -0.000000843 6 7 0.000000248 0.000002717 -0.000000097 7 7 0.000000043 0.000001955 -0.000000652 8 7 0.000000017 0.000001692 -0.000000110 9 7 0.000000020 -0.000000729 -0.000000050 10 7 -0.000000208 -0.000003821 0.000000820 11 6 0.000000108 0.000002595 -0.000000401 12 6 0.000000177 0.000001949 0.000000129 13 6 0.000000124 0.000000954 -0.000000078 14 6 -0.000000045 0.000000965 -0.000000243 15 6 0.000000193 0.000000766 0.000000273 16 6 0.000000098 0.000001200 -0.000000049 17 6 -0.000000029 0.000001095 0.000000273 18 6 0.000000205 0.000001591 0.000000988 19 6 0.000000199 0.000001072 0.000001130 20 6 0.000000196 0.000001266 0.000000824 21 6 -0.000000013 0.000000329 -0.000000077 22 6 -0.000000009 -0.000000131 -0.000000343 23 6 -0.000000149 -0.000000865 -0.000000959 24 6 -0.000000194 -0.000001129 -0.000000341 25 6 -0.000000127 -0.000001743 -0.000000152 26 6 -0.000000169 -0.000002151 -0.000000618 27 6 -0.000000248 -0.000002753 -0.000000272 28 6 -0.000000161 -0.000002823 0.000000290 29 6 -0.000000019 -0.000002276 0.000000619 30 6 -0.000000067 -0.000001793 0.000000486 31 6 -0.000000160 -0.000003364 0.000000581 32 1 0.000000117 0.000002937 -0.000000790 33 1 0.000000185 0.000001891 0.000000712 34 1 0.000000028 0.000001090 -0.000000580 35 1 0.000000170 0.000001157 0.000001264 36 1 0.000000009 0.000000023 0.000000418 37 1 -0.000000175 -0.000001044 -0.000001366 38 1 -0.000000226 -0.000001964 -0.000001022 39 1 -0.000000263 -0.000002978 -0.000000607 40 1 -0.000000057 -0.000002513 0.000001199 41 1 -0.000000041 -0.000001523 0.000000795 42 1 0.000000062 0.000000835 0.000000350 43 1 -0.000000001 0.000000799 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003821 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000041 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 81 DE= 4.55D-12 DEPred=-4.73D-12 R=-9.61D-01 Trust test=-9.61D-01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 ITU= 0 Eigenvalues --- 0.00005 0.00176 0.00251 0.00530 0.00760 Eigenvalues --- 0.00973 0.01258 0.01544 0.01604 0.01750 Eigenvalues --- 0.01805 0.01872 0.01925 0.01997 0.02092 Eigenvalues --- 0.02098 0.02137 0.02146 0.02172 0.02175 Eigenvalues --- 0.02197 0.02206 0.02225 0.02259 0.02369 Eigenvalues --- 0.02467 0.02493 0.02540 0.02601 0.02633 Eigenvalues --- 0.02988 0.03293 0.04454 0.05292 0.05601 Eigenvalues --- 0.05684 0.05933 0.06665 0.06730 0.07454 Eigenvalues --- 0.07819 0.08476 0.09111 0.10240 0.12496 Eigenvalues --- 0.13120 0.13267 0.14528 0.14589 0.15757 Eigenvalues --- 0.15956 0.16003 0.16011 0.16019 0.16044 Eigenvalues --- 0.16169 0.17171 0.18260 0.19447 0.20683 Eigenvalues --- 0.21808 0.22015 0.22497 0.22893 0.23542 Eigenvalues --- 0.23909 0.24231 0.24373 0.24753 0.24926 Eigenvalues --- 0.25827 0.26649 0.27046 0.27737 0.28728 Eigenvalues --- 0.29406 0.30041 0.30630 0.32200 0.32691 Eigenvalues --- 0.33137 0.33552 0.34329 0.34806 0.34890 Eigenvalues --- 0.35013 0.35263 0.35296 0.35396 0.35447 Eigenvalues --- 0.35470 0.35516 0.35577 0.35806 0.35945 Eigenvalues --- 0.36180 0.36671 0.38657 0.40289 0.42108 Eigenvalues --- 0.42638 0.43299 0.45592 0.45885 0.46054 Eigenvalues --- 0.46595 0.47583 0.47906 0.48820 0.49924 Eigenvalues --- 0.50505 0.51346 0.51845 0.52305 0.53941 Eigenvalues --- 0.54466 0.55187 0.56347 0.58810 0.60861 Eigenvalues --- 0.64058 0.68103 1.29717 Eigenvalue 1 is 5.06D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.49987 0.48995 0.48282 0.47289 0.06679 D83 D90 D99 D76 D75 1 0.06145 0.05692 -0.05379 -0.05294 -0.05174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.38879611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24838 0.75162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71742 0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 0.00000 -0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 -0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 -0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A16 1.88806 -0.00000 -0.00000 0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 0.00000 2.00622 A23 2.00184 -0.00000 -0.00000 0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 -0.00000 -0.00000 -0.00000 2.10818 A26 2.03241 0.00000 0.00000 0.00000 0.00000 2.03241 A27 2.14727 -0.00000 -0.00000 0.00000 0.00000 2.14727 A28 1.94711 -0.00000 -0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A30 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A31 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A32 2.08532 -0.00000 -0.00000 0.00000 -0.00000 2.08532 A33 2.09756 -0.00000 -0.00000 0.00000 0.00000 2.09756 A34 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A35 2.07431 0.00000 0.00000 -0.00000 0.00000 2.07431 A36 2.08152 -0.00000 -0.00000 0.00000 -0.00000 2.08152 A37 2.01645 -0.00000 -0.00000 -0.00000 -0.00000 2.01644 A38 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 A39 2.18132 0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15504 0.00000 0.00000 0.00000 0.00000 2.15505 A41 2.06099 -0.00000 0.00000 -0.00000 0.00000 2.06099 A42 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08375 -0.00000 -0.00000 -0.00000 -0.00000 2.08374 A44 2.18380 -0.00000 -0.00000 0.00000 -0.00000 2.18380 A45 2.03229 0.00000 0.00000 0.00000 0.00000 2.03229 A46 2.12908 -0.00000 -0.00000 0.00000 0.00000 2.12908 A47 1.93537 0.00000 0.00000 -0.00000 0.00000 1.93537 A48 1.94913 0.00000 0.00000 -0.00000 -0.00000 1.94913 A49 1.99289 -0.00000 -0.00000 0.00000 -0.00000 1.99289 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A52 1.93214 0.00000 -0.00000 0.00000 0.00000 1.93214 A53 2.10041 0.00000 -0.00000 0.00000 0.00000 2.10041 A54 2.25063 -0.00000 0.00000 -0.00000 -0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 0.00000 -0.00000 0.00000 0.00000 2.07846 A57 2.20815 -0.00000 0.00000 -0.00000 -0.00000 2.20815 A58 2.11653 -0.00000 0.00000 -0.00000 -0.00000 2.11653 A59 2.08744 0.00000 -0.00000 0.00000 0.00000 2.08744 A60 2.07921 0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 0.00000 -0.00000 0.00000 -0.00000 2.10659 A62 2.10102 0.00000 0.00000 -0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 0.00000 -0.00000 0.00000 2.09993 A68 2.09092 -0.00000 -0.00000 0.00000 -0.00000 2.09092 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 0.00000 -0.00000 2.08741 A71 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 0.00000 2.10257 A73 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A74 2.07822 0.00000 0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 A77 3.14161 -0.00000 -0.00000 0.00000 0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 0.00000 0.00000 3.13786 D3 -0.00945 -0.00000 -0.00000 -0.00000 -0.00000 -0.00945 D4 3.13007 -0.00000 -0.00000 0.00000 0.00000 3.13007 D5 -0.89716 -0.00000 -0.00000 0.00001 0.00000 -0.89716 D6 1.64613 -0.00000 -0.00000 0.00001 0.00000 1.64613 D7 2.86574 -0.00000 -0.00000 0.00001 0.00000 2.86575 D8 -0.00680 -0.00000 -0.00000 0.00000 -0.00000 -0.00680 D9 3.13451 -0.00000 -0.00000 0.00000 0.00000 3.13451 D10 0.00560 0.00000 -0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 -0.00000 0.00000 0.00000 0.00000 -3.13097 D12 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D13 3.13381 -0.00000 -0.00000 0.00000 0.00000 3.13382 D14 0.00508 0.00000 0.00000 -0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 -0.00000 -0.00000 -3.13623 D16 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D17 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D18 -3.13712 0.00000 0.00000 -0.00000 -0.00000 -3.13712 D19 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D20 -0.82925 0.00000 0.00000 -0.00001 -0.00000 -0.82925 D21 -2.98227 0.00000 0.00001 -0.00001 -0.00000 -2.98227 D22 1.22391 0.00000 0.00000 -0.00001 -0.00000 1.22391 D23 2.30428 0.00000 0.00001 -0.00000 0.00000 2.30428 D24 0.15126 0.00000 0.00001 -0.00000 0.00000 0.15126 D25 -1.92574 0.00000 0.00001 -0.00000 0.00000 -1.92574 D26 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13526 D28 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D29 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D30 1.20672 0.00000 0.00000 -0.00000 -0.00000 1.20671 D31 -1.29408 0.00000 -0.00000 -0.00000 -0.00000 -1.29408 D32 -2.59806 0.00000 -0.00000 -0.00000 -0.00000 -2.59807 D33 -2.96766 0.00000 0.00000 -0.00000 -0.00000 -2.96766 D34 0.81473 0.00000 -0.00000 -0.00000 -0.00000 0.81473 D35 -0.48925 0.00000 -0.00000 -0.00000 -0.00000 -0.48926 D36 -0.86528 0.00000 0.00000 -0.00000 -0.00000 -0.86528 D37 2.91711 0.00000 -0.00000 -0.00000 -0.00000 2.91710 D38 1.61312 0.00000 -0.00000 -0.00000 -0.00000 1.61312 D39 -0.04033 0.00000 0.00000 0.00000 0.00000 -0.04033 D40 -2.56039 0.00000 0.00000 -0.00000 0.00000 -2.56039 D41 2.45140 0.00000 0.00000 0.00000 0.00000 2.45141 D42 -0.06865 0.00000 0.00000 -0.00000 0.00000 -0.06865 D43 0.07406 -0.00000 -0.00000 0.00000 -0.00000 0.07406 D44 2.66883 -0.00000 -0.00000 0.00000 -0.00000 2.66883 D45 -2.39646 -0.00000 -0.00000 0.00000 0.00000 -2.39646 D46 0.19830 0.00000 -0.00000 0.00000 -0.00000 0.19830 D47 -2.87199 0.00000 -0.00000 -0.00001 -0.00001 -2.87199 D48 0.28457 0.00000 -0.00000 -0.00001 -0.00001 0.28456 D49 -0.28301 -0.00000 -0.00000 -0.00000 -0.00000 -0.28301 D50 2.87355 -0.00000 -0.00000 -0.00000 -0.00000 2.87355 D51 2.29676 -0.00000 -0.00000 -0.00001 -0.00001 2.29675 D52 -0.82987 -0.00000 -0.00000 -0.00001 -0.00001 -0.82987 D53 0.06575 0.00000 0.00000 0.00001 0.00001 0.06576 D54 3.06845 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0.00000 -0.00000 0.01361 D91 0.00567 0.00000 -0.00000 -0.00000 -0.00000 0.00567 D92 -3.12920 -0.00000 -0.00000 -0.00000 -0.00000 -3.12921 D93 3.13596 -0.00000 0.00000 -0.00000 0.00000 3.13596 D94 -0.00441 -0.00000 0.00000 -0.00000 0.00000 -0.00441 D95 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D96 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D97 -0.00290 -0.00000 -0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13207 0.00000 0.00000 0.00000 0.00000 3.13207 D100 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D101 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D103 3.13721 0.00000 0.00000 -0.00000 0.00000 3.13721 D104 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D105 0.00238 0.00000 -0.00000 0.00000 -0.00000 0.00238 D106 -3.14045 0.00000 -0.00000 0.00000 -0.00000 -3.14045 D107 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000009 0.000004 NO Predicted change in Energy=-2.994725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636977 5.304865 7.292651 2 9 0 -1.112341 7.928864 3.839679 3 9 0 3.889851 9.619480 3.879497 4 8 0 3.111947 5.625456 4.902903 5 1 0 3.256022 5.387751 3.965299 6 7 0 5.261622 7.451534 0.951894 7 7 0 4.353253 6.048886 2.459971 8 7 0 4.952813 7.085703 3.083754 9 7 0 2.052655 7.543064 8.479015 10 7 0 -0.385738 9.409332 15.449991 11 6 0 4.561681 6.314311 1.182950 12 6 0 5.485874 7.911132 2.171123 13 6 0 4.938241 7.172821 4.535965 14 6 0 3.537428 6.927719 5.062585 15 6 0 2.418958 8.006982 4.925738 16 6 0 1.062358 7.512937 4.591975 17 6 0 0.117034 8.365519 4.153019 18 6 0 0.347470 9.796653 4.257218 19 6 0 1.635637 10.182233 4.203043 20 6 0 2.660459 9.346047 4.363885 21 6 0 3.072439 7.578971 6.295717 22 6 0 2.291793 6.919470 7.363200 23 6 0 1.000835 5.525838 8.868927 24 6 0 1.320383 6.766153 9.350006 25 6 0 0.952483 7.318228 10.667597 26 6 0 0.308781 6.531201 11.632005 27 6 0 -0.038744 7.064195 12.862926 28 6 0 0.260160 8.402515 13.146004 29 6 0 0.906823 9.198249 12.194244 30 6 0 1.248652 8.654591 10.965033 31 6 0 -0.097637 8.960196 14.422249 32 1 0 4.195800 5.665595 0.400364 33 1 0 6.011962 8.816054 2.438596 34 1 0 0.832112 6.462127 4.717032 35 1 0 -0.482349 10.433291 4.558936 36 1 0 3.700068 8.372178 6.689683 37 1 0 0.433211 4.738949 9.343551 38 1 0 0.080168 5.490976 11.427492 39 1 0 -0.536327 6.451726 13.606225 40 1 0 1.136229 10.233505 12.420444 41 1 0 1.749009 9.261351 10.219901 42 1 0 5.324474 8.148130 4.821081 43 1 0 5.582473 6.391223 4.947633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134894 0.000000 3 F 5.944826 5.280312 0.000000 4 O 2.826519 4.927549 4.195798 0.000000 5 H 3.701276 5.055258 4.279793 0.977938 0.000000 6 N 7.612584 7.013883 3.892635 4.854497 4.166802 7 N 5.593435 5.942275 3.870263 2.772734 1.976620 8 N 5.646323 6.169963 2.860616 2.971601 2.557197 9 N 2.567058 5.629341 5.370508 4.193793 5.144618 10 N 9.353087 11.726853 12.336983 11.738508 12.701719 11 C 6.848454 6.469893 4.318202 4.051457 3.210097 12 C 6.916407 6.805941 2.895563 4.280475 3.815594 13 C 4.689021 6.137260 2.741571 2.421638 2.518331 14 C 3.349412 4.911023 2.961330 1.379283 1.911734 15 C 3.676304 3.695362 2.420391 2.480407 2.912643 16 C 3.535452 2.338431 3.597202 2.803583 3.117900 17 C 4.640595 1.341720 3.985145 4.127926 4.330772 18 C 5.572507 2.407077 3.566865 5.045604 5.289925 19 C 5.773595 3.572266 2.345816 4.840817 5.066480 20 C 5.094737 4.064138 1.349371 3.786447 4.022645 21 C 2.868098 4.864867 3.266490 2.399523 3.204058 22 C 1.743763 5.002220 4.688287 2.898307 3.849887 23 C 1.714104 5.960989 7.070978 4.494003 5.399120 24 C 2.543287 6.134636 6.683570 4.928247 5.885725 25 C 3.989038 7.159389 7.746109 6.384392 7.345327 26 C 4.700852 8.043221 9.080909 7.345674 8.292894 27 C 6.077109 9.127938 10.132390 8.680944 9.635025 28 C 6.764082 9.418906 10.026156 9.153876 10.116784 29 C 6.302157 8.688332 8.843693 8.413743 9.367719 30 C 4.985765 7.541329 7.623107 7.028296 7.981106 31 C 8.197652 10.681014 11.290896 10.584888 11.548038 32 H 7.360796 6.717711 5.275527 4.631329 3.697180 33 H 7.418274 7.314768 2.687944 4.966167 4.656102 34 H 2.936133 2.588815 4.474384 2.435614 2.755854 35 H 6.185911 2.680741 4.498896 6.012699 6.307559 36 H 3.745441 5.610555 3.080409 3.329106 4.065248 37 H 2.444485 6.546519 8.100854 5.261262 6.108585 38 H 4.422127 8.058554 9.409062 7.195834 8.110550 39 H 6.774937 9.894400 11.146073 9.473143 10.414481 40 H 7.129973 9.164986 8.994845 9.036094 9.973181 41 H 4.922919 7.118292 6.701655 6.583905 7.509721 42 H 5.271664 6.514892 2.260441 3.356465 3.553948 43 H 4.716590 6.957905 3.798359 2.586871 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614697 6.142388 0.000000 10 N 15.681851 14.229942 13.668328 7.617297 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414427 12 C 1.322135 2.198687 1.341038 7.191103 14.596190 13 C 3.609407 2.432116 1.454894 4.900136 12.347579 14 C 4.488319 2.865575 2.438041 3.775605 11.377514 15 C 4.917387 3.695354 3.265284 3.602107 10.981476 16 C 5.557678 4.185556 4.194390 4.011318 11.117095 17 C 6.127753 5.116518 5.115273 4.810125 11.356227 18 C 6.369744 5.772534 5.471330 5.080343 11.223447 19 C 5.583409 5.244835 4.673860 5.042128 11.453260 20 C 4.690087 4.166739 3.464503 4.533704 11.497177 21 C 5.776262 4.323724 3.754440 2.409988 9.955398 22 C 7.085748 5.389730 5.042055 1.300423 8.874952 23 C 9.194674 7.251690 7.177711 2.308151 7.766242 24 C 9.302226 7.562100 7.250005 1.377838 6.863458 25 C 10.629268 8.974497 8.577376 2.459842 5.388399 26 C 11.808574 10.035766 9.744080 3.742500 4.831460 27 C 13.042875 11.337635 10.979449 4.880772 3.508986 28 C 13.214208 11.682648 11.180512 5.072719 2.596001 29 C 12.182188 10.795945 10.189892 4.225576 3.509296 30 C 10.854226 9.421482 8.848546 2.839401 4.832775 31 C 14.575602 13.091304 12.553176 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170879 33 H 2.152953 3.226296 2.128883 7.333708 14.511338 34 H 5.897097 4.202800 4.476229 4.100082 11.196678 35 H 7.409105 6.856509 6.551603 5.490599 10.939511 36 H 6.017330 4.869784 4.028289 2.569651 9.721754 37 H 10.054431 8.029094 8.069642 3.351580 7.731220 38 H 11.850291 9.949219 9.793047 4.098205 5.634810 39 H 13.955211 12.178229 11.885074 5.846548 3.488493 40 H 12.501435 11.272591 10.566397 4.859339 3.489097 41 H 10.075210 8.793096 8.119261 2.464832 5.650918 42 H 3.931896 3.305289 2.070069 4.944834 12.131400 43 H 4.146461 2.795825 2.086341 5.124160 12.451026 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622719 1.516470 0.000000 15 C 4.633018 4.123477 2.682263 1.560292 0.000000 16 C 5.030251 5.058318 3.891181 2.586489 1.481838 17 C 5.725701 5.740977 4.981286 3.820167 2.454485 18 C 6.271954 5.857489 5.295033 4.365229 2.817960 19 C 5.713451 4.910288 4.480468 3.866197 2.422312 20 C 4.787945 3.853590 3.152906 2.665627 1.472106 21 C 5.473353 4.790331 2.596709 1.470019 1.577046 22 C 6.611664 6.176019 3.880868 2.616200 2.672092 23 C 8.507382 8.406294 6.081963 4.784121 4.869896 24 C 8.798351 8.378463 6.035666 4.829428 4.724476 25 C 10.197681 9.648484 7.314665 6.184707 5.966061 26 C 11.283482 10.872662 8.496903 7.330666 7.183648 27 C 12.575694 12.064549 9.701570 8.582129 8.362302 28 C 12.883258 12.165424 9.875695 8.846308 8.508209 29 C 11.955069 11.094472 8.888415 7.933218 7.519099 30 C 10.589722 9.789771 7.559208 6.561971 6.185636 31 C 14.282471 13.504303 11.238033 10.244411 9.870440 32 H 1.080343 3.137247 4.463871 4.874702 5.396135 33 H 3.152567 1.080367 2.872638 4.071172 4.444113 34 H 5.140163 5.498979 4.171111 2.766753 2.224459 35 H 7.335225 6.905261 6.325662 5.357360 3.799882 36 H 5.941490 4.880476 2.758629 2.181825 2.210455 37 H 9.280164 9.329302 7.023668 5.723072 5.842971 38 H 11.212158 10.989048 8.597826 7.384369 7.353437 39 H 13.429309 13.006088 10.618874 9.477121 9.300720 40 H 12.384469 11.373715 9.272977 8.416179 7.922968 41 H 9.912753 8.976084 6.843997 5.936513 5.481828 42 H 4.144966 2.665425 1.087058 2.177443 2.910824 43 H 3.901381 3.166775 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345726 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635815 3.734198 4.061902 3.636022 2.650333 22 C 3.089240 4.138345 4.658937 4.589418 3.875576 23 C 4.716425 5.575364 6.319383 6.622345 6.135451 24 C 4.823186 5.569084 6.005579 6.185484 5.771747 25 C 6.079734 6.650904 6.899391 7.103498 6.838569 26 C 7.147986 7.703034 8.065492 8.383320 8.141212 27 C 8.355981 8.807962 9.037350 9.355174 9.204686 28 C 8.637492 8.994200 8.997875 9.221490 9.152994 29 C 7.788386 8.122715 7.979181 8.084471 8.025684 30 C 6.477186 6.911415 6.863760 6.943194 6.785755 31 C 10.003720 10.288674 10.209095 10.436943 10.436794 32 H 5.549842 6.165091 6.837441 6.435435 5.622499 33 H 5.552813 6.155680 6.029546 4.912427 3.901307 34 H 1.082984 2.110059 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390084 4.380173 3.704261 2.727369 37 H 5.537898 6.339843 7.173459 7.582875 7.140243 38 H 7.195645 7.821912 8.367982 8.753287 8.450682 39 H 9.216217 9.667088 9.968629 10.346687 10.198892 40 H 8.288056 8.536888 8.212870 8.232722 8.247364 41 H 5.933127 6.346095 6.148532 6.087977 5.927128 42 H 4.315274 5.254616 5.273152 4.257589 2.956520 43 H 4.670779 5.865175 6.283222 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539727 1.475189 0.000000 26 C 6.100131 4.722900 3.020645 2.507202 1.401372 27 C 7.285101 5.974891 4.404463 3.778447 2.422092 28 C 7.450743 6.306169 5.207423 4.267476 2.792398 29 C 6.488804 5.518148 4.955116 3.765078 2.422233 30 C 5.126955 4.131826 3.774145 2.485891 1.400733 31 C 8.831630 7.726843 6.621242 5.705458 4.230392 32 H 6.299058 7.326564 9.052286 9.464425 10.893410 33 H 5.004852 6.456657 8.791250 8.601197 9.775391 34 H 2.959502 3.056475 4.259499 4.668543 6.013038 35 H 4.878532 5.282679 6.697682 6.296991 7.005577 36 H 1.085497 2.132422 4.487384 3.914018 4.948115 37 H 4.931587 3.482928 1.080120 2.212843 2.945407 38 H 6.296707 4.842556 2.719393 2.734987 2.162688 39 H 8.230274 6.869673 5.065781 4.654206 3.406305 40 H 6.950378 6.155800 5.898622 4.635087 3.406623 41 H 4.470022 3.733599 4.042148 2.677023 2.147234 42 H 2.751391 4.143565 6.477293 6.201110 7.347435 43 H 3.086801 4.116137 6.092359 6.138963 7.417152 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916709 13.236423 13.617317 12.743336 11.368026 33 H 11.057377 12.179766 12.161530 11.017313 9.768076 34 H 6.935092 8.214406 8.668322 7.962452 6.634600 35 H 8.116681 8.972393 8.855118 7.858311 6.870096 36 H 6.270293 7.334744 7.315597 6.227744 4.936376 37 H 2.909411 4.244468 5.283021 5.313767 4.315832 38 H 1.084508 2.132985 3.385666 3.874937 3.404069 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408941 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611639 9.726782 9.747631 8.659210 7.390329 43 H 8.515412 9.731538 9.979258 9.069425 7.753318 31 32 33 34 35 31 C 0.000000 32 H 15.030012 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064592 5.530143 6.128873 0.000000 35 H 9.980128 7.868273 7.020496 4.186041 0.000000 36 H 8.634866 6.864902 4.859385 3.970494 5.126488 37 H 6.625247 9.746607 9.768503 4.953095 7.493753 38 H 4.586466 11.771426 11.271316 6.821937 8.480564 39 H 2.674091 14.050117 13.160018 8.993914 9.884797 40 H 2.674129 13.217757 11.199073 8.582444 8.028887 41 H 4.600056 10.739626 8.883680 6.241629 6.196687 42 H 11.056272 5.194191 2.568073 4.799453 6.245788 43 H 11.341588 4.809060 3.515613 4.756484 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622072 2.243433 0.000000 39 H 8.335091 4.695104 2.459672 0.000000 40 H 6.548239 6.336533 4.959113 4.301787 0.000000 41 H 4.130339 4.790766 4.296398 4.958220 2.482533 42 H 2.486074 7.483295 8.843521 10.696052 8.924153 43 H 3.240736 6.969147 8.548355 10.602575 9.506583 41 42 43 41 H 0.000000 42 H 6.570424 0.000000 43 H 7.122492 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276231 0.0637682 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2489028466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000000 -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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1927 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1848 687. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000090 -0.000000175 -0.000001069 2 9 0.000000083 0.000001519 0.000000054 3 9 0.000000140 0.000001339 0.000001036 4 8 0.000000016 0.000000820 -0.000000900 5 1 -0.000000025 0.000001338 -0.000000954 6 7 0.000000163 0.000002668 -0.000000016 7 7 0.000000020 0.000001961 -0.000000594 8 7 0.000000104 0.000001585 -0.000000245 9 7 -0.000000095 -0.000000705 0.000000012 10 7 -0.000000199 -0.000003806 0.000000774 11 6 0.000000156 0.000002615 -0.000000453 12 6 0.000000163 0.000002032 0.000000271 13 6 0.000000058 0.000000982 -0.000000095 14 6 0.000000088 0.000000848 -0.000000249 15 6 -0.000000042 0.000000960 0.000000177 16 6 0.000000097 0.000001101 -0.000000060 17 6 0.000000143 0.000001412 0.000000289 18 6 0.000000161 0.000001215 0.000000979 19 6 0.000000268 0.000001315 0.000001191 20 6 0.000000112 0.000001122 0.000000765 21 6 0.000000057 0.000000224 0.000000036 22 6 -0.000000045 -0.000000261 -0.000000312 23 6 -0.000000136 -0.000000845 -0.000000974 24 6 -0.000000075 -0.000001071 -0.000000418 25 6 -0.000000118 -0.000001663 -0.000000171 26 6 -0.000000145 -0.000002125 -0.000000558 27 6 -0.000000180 -0.000002637 -0.000000265 28 6 -0.000000156 -0.000002785 0.000000321 29 6 -0.000000140 -0.000002379 0.000000727 30 6 -0.000000106 -0.000001874 0.000000436 31 6 -0.000000153 -0.000003432 0.000000538 32 1 0.000000092 0.000002937 -0.000000818 33 1 0.000000195 0.000001899 0.000000677 34 1 0.000000011 0.000001076 -0.000000556 35 1 0.000000170 0.000001197 0.000001193 36 1 0.000000032 0.000000048 0.000000398 37 1 -0.000000173 -0.000001062 -0.000001380 38 1 -0.000000186 -0.000002003 -0.000001014 39 1 -0.000000220 -0.000002989 -0.000000594 40 1 -0.000000089 -0.000002503 0.000001177 41 1 -0.000000052 -0.000001503 0.000000747 42 1 0.000000078 0.000000841 0.000000347 43 1 0.000000017 0.000000767 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003806 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000046 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 82 DE= -1.36D-11 DEPred=-2.99D-12 R= 4.56D+00 Trust test= 4.56D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 ITU= 1 0 Eigenvalues --- 0.00018 0.00193 0.00248 0.00481 0.00766 Eigenvalues --- 0.00865 0.01202 0.01517 0.01580 0.01714 Eigenvalues --- 0.01808 0.01864 0.01916 0.02003 0.02091 Eigenvalues --- 0.02098 0.02138 0.02145 0.02167 0.02175 Eigenvalues --- 0.02197 0.02206 0.02223 0.02244 0.02351 Eigenvalues --- 0.02432 0.02484 0.02517 0.02589 0.02635 Eigenvalues --- 0.02930 0.03247 0.04364 0.05252 0.05516 Eigenvalues --- 0.05661 0.05972 0.06617 0.06706 0.07417 Eigenvalues --- 0.07740 0.08516 0.09050 0.10022 0.11851 Eigenvalues --- 0.12752 0.13159 0.14404 0.14605 0.15688 Eigenvalues --- 0.15942 0.16005 0.16017 0.16017 0.16047 Eigenvalues --- 0.16169 0.17127 0.18267 0.19230 0.20509 Eigenvalues --- 0.21453 0.21775 0.22429 0.22837 0.23434 Eigenvalues --- 0.23898 0.24287 0.24331 0.24757 0.24905 Eigenvalues --- 0.25859 0.26375 0.27532 0.28188 0.28556 Eigenvalues --- 0.29390 0.29983 0.30318 0.31984 0.32791 Eigenvalues --- 0.32865 0.33144 0.34358 0.34664 0.34892 Eigenvalues --- 0.35010 0.35260 0.35294 0.35394 0.35448 Eigenvalues --- 0.35466 0.35551 0.35603 0.35828 0.35952 Eigenvalues --- 0.36175 0.36311 0.38681 0.40208 0.41904 Eigenvalues --- 0.42430 0.42663 0.45309 0.45872 0.46301 Eigenvalues --- 0.46557 0.46913 0.47733 0.48765 0.50125 Eigenvalues --- 0.50784 0.51198 0.51959 0.52279 0.53529 Eigenvalues --- 0.54535 0.54999 0.56394 0.58802 0.60811 Eigenvalues --- 0.64053 0.68423 1.29780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.96795011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33123 0.66877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 0.00000 2.94852 R22 2.77793 0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 0.00000 2.51790 R32 2.79262 0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71742 -0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 -0.00000 -0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 0.00000 -0.00000 0.00000 0.00000 2.00622 A23 2.00184 0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A26 2.03241 -0.00000 -0.00000 0.00000 -0.00000 2.03241 A27 2.14727 -0.00000 -0.00000 -0.00000 -0.00000 2.14727 A28 1.94711 -0.00000 0.00000 -0.00000 0.00000 1.94711 A29 2.07662 0.00000 0.00000 -0.00000 0.00000 2.07662 A30 2.10650 -0.00000 -0.00000 0.00000 0.00000 2.10650 A31 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A32 2.08532 0.00000 0.00000 -0.00000 0.00000 2.08532 A33 2.09756 0.00000 -0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 -0.00000 -0.00000 0.00000 -0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 0.00000 0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 -0.00000 2.08152 A37 2.01644 0.00000 0.00000 -0.00000 0.00000 2.01644 A38 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 A39 2.18132 -0.00000 -0.00000 0.00000 -0.00000 2.18132 A40 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A41 2.06099 -0.00000 -0.00000 0.00000 -0.00000 2.06099 A42 2.12970 -0.00000 -0.00000 0.00000 -0.00000 2.12970 A43 2.08374 0.00000 0.00000 -0.00000 0.00000 2.08374 A44 2.18380 -0.00000 0.00000 -0.00000 -0.00000 2.18380 A45 2.03229 0.00000 -0.00000 0.00000 0.00000 2.03229 A46 2.12908 0.00000 -0.00000 -0.00000 -0.00000 2.12908 A47 1.93537 -0.00000 -0.00000 0.00000 -0.00000 1.93537 A48 1.94913 -0.00000 0.00000 0.00000 0.00000 1.94913 A49 1.99289 0.00000 0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 -0.00000 0.00000 -0.00000 0.00000 2.19243 A51 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A52 1.93214 0.00000 -0.00000 0.00000 -0.00000 1.93214 A53 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A54 2.25063 0.00000 0.00000 0.00000 0.00000 2.25063 A55 1.99656 0.00000 0.00000 -0.00000 0.00000 1.99656 A56 2.07846 0.00000 -0.00000 0.00000 0.00000 2.07846 A57 2.20815 -0.00000 0.00000 -0.00000 -0.00000 2.20815 A58 2.11653 0.00000 0.00000 -0.00000 -0.00000 2.11653 A59 2.08744 -0.00000 -0.00000 0.00000 0.00000 2.08744 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10102 -0.00000 -0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 -0.00000 0.00000 2.10237 A66 2.09366 -0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 0.00000 0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A74 2.07822 -0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A77 3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 0.00000 -0.00000 0.00874 D2 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D3 -0.00945 0.00000 0.00000 0.00000 0.00000 -0.00945 D4 3.13007 0.00000 -0.00000 -0.00000 -0.00000 3.13007 D5 -0.89716 0.00000 -0.00000 -0.00001 -0.00001 -0.89717 D6 1.64613 -0.00000 -0.00000 -0.00001 -0.00001 1.64612 D7 2.86575 -0.00000 -0.00000 -0.00001 -0.00001 2.86573 D8 -0.00680 -0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13451 -0.00000 -0.00000 -0.00000 -0.00000 3.13451 D10 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 0.00000 -0.00000 0.00000 0.00000 -3.13097 D12 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D13 3.13382 -0.00000 -0.00000 0.00000 0.00000 3.13382 D14 0.00508 0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D17 3.13391 0.00000 -0.00000 0.00000 0.00000 3.13391 D18 -3.13712 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0.00000 -0.86528 D37 2.91710 0.00000 0.00000 0.00000 0.00001 2.91711 D38 1.61312 0.00000 0.00000 0.00000 0.00001 1.61313 D39 -0.04033 -0.00000 -0.00000 0.00000 0.00000 -0.04033 D40 -2.56039 -0.00000 -0.00000 0.00000 0.00000 -2.56038 D41 2.45141 -0.00000 -0.00000 0.00000 -0.00000 2.45141 D42 -0.06865 -0.00000 -0.00000 0.00000 0.00000 -0.06865 D43 0.07406 0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66883 0.00000 0.00000 -0.00000 0.00000 2.66883 D45 -2.39646 0.00000 -0.00000 -0.00000 -0.00000 -2.39646 D46 0.19830 0.00000 0.00000 -0.00000 -0.00000 0.19830 D47 -2.87199 0.00000 0.00000 0.00000 0.00000 -2.87199 D48 0.28456 0.00000 0.00000 -0.00000 0.00000 0.28457 D49 -0.28301 0.00000 0.00000 -0.00000 0.00000 -0.28301 D50 2.87355 0.00000 0.00000 -0.00000 0.00000 2.87355 D51 2.29675 0.00000 0.00000 -0.00000 0.00000 2.29676 D52 -0.82987 0.00000 0.00000 -0.00000 0.00000 -0.82987 D53 0.06576 -0.00000 -0.00001 -0.00000 -0.00001 0.06576 D54 3.06846 -0.00000 -0.00000 -0.00000 -0.00000 3.06846 D55 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2.74441 0.00000 0.00000 0.00000 0.00000 2.74442 D74 -0.25261 -0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11636 0.00000 0.00000 0.00001 0.00001 -0.11634 D76 3.01206 0.00000 0.00000 0.00001 0.00001 3.01208 D77 1.20295 0.00000 0.00000 0.00001 0.00001 1.20296 D78 -1.95181 0.00000 0.00000 0.00001 0.00001 -1.95180 D79 -2.73318 0.00000 0.00000 0.00001 0.00001 -2.73316 D80 0.39525 0.00000 0.00000 0.00001 0.00001 0.39526 D81 0.00872 -0.00000 0.00000 -0.00000 -0.00000 0.00872 D82 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D84 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D85 -3.04545 0.00000 0.00001 0.00000 0.00001 -3.04544 D86 0.09737 0.00000 0.00001 0.00000 0.00001 0.09738 D87 0.10305 0.00000 0.00001 0.00000 0.00001 0.10306 D88 -3.03731 0.00000 0.00001 0.00000 0.00001 -3.03731 D89 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D90 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D91 0.00567 -0.00000 0.00000 -0.00000 0.00000 0.00567 D92 -3.12921 0.00000 0.00000 -0.00000 0.00000 -3.12921 D93 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D94 -0.00441 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D95 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13838 0.00000 -0.00000 0.00000 0.00000 3.13838 D97 -0.00290 0.00000 -0.00000 0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13207 0.00000 -0.00000 0.00000 -0.00000 3.13207 D100 -0.00628 -0.00000 -0.00000 -0.00000 -0.00000 -0.00629 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13721 -0.00000 -0.00000 0.00000 0.00000 3.13721 D104 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D105 0.00238 -0.00000 0.00000 -0.00000 0.00000 0.00238 D106 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.553794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636997 5.304854 7.292660 2 9 0 -1.112336 7.928870 3.839690 3 9 0 3.889861 9.619474 3.879504 4 8 0 3.111946 5.625451 4.902903 5 1 0 3.256009 5.387752 3.965296 6 7 0 5.261618 7.451543 0.951890 7 7 0 4.353220 6.048905 2.459960 8 7 0 4.952807 7.085702 3.083749 9 7 0 2.052660 7.543060 8.479017 10 7 0 -0.385766 9.409344 15.449977 11 6 0 4.561650 6.314335 1.182940 12 6 0 5.485885 7.911126 2.171123 13 6 0 4.938243 7.172811 4.535960 14 6 0 3.537432 6.927712 5.062586 15 6 0 2.418965 8.006979 4.925744 16 6 0 1.062362 7.512938 4.591984 17 6 0 0.117041 8.365522 4.153027 18 6 0 0.347481 9.796655 4.257224 19 6 0 1.635649 10.182232 4.203047 20 6 0 2.660468 9.346044 4.363889 21 6 0 3.072449 7.578964 6.295720 22 6 0 2.291803 6.919463 7.363204 23 6 0 1.000852 5.525829 8.868935 24 6 0 1.320392 6.766148 9.350010 25 6 0 0.952485 7.318226 10.667598 26 6 0 0.308795 6.531197 11.632011 27 6 0 -0.038738 7.064194 12.862928 28 6 0 0.260148 8.402520 13.145997 29 6 0 0.906798 9.198257 12.194231 30 6 0 1.248635 8.654596 10.965024 31 6 0 -0.097658 8.960205 14.422238 32 1 0 4.195750 5.665634 0.400350 33 1 0 6.011995 8.816033 2.438601 34 1 0 0.832113 6.462129 4.717043 35 1 0 -0.482337 10.433296 4.558941 36 1 0 3.700080 8.372169 6.689685 37 1 0 0.433231 4.738939 9.343561 38 1 0 0.080198 5.490967 11.427505 39 1 0 -0.536312 6.451723 13.606232 40 1 0 1.136190 10.233518 12.420425 41 1 0 1.748983 9.261359 10.219889 42 1 0 5.324482 8.148116 4.821080 43 1 0 5.582474 6.391207 4.947621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134910 0.000000 3 F 5.944828 5.280313 0.000000 4 O 2.826517 4.927548 4.195797 0.000000 5 H 3.701273 5.055244 4.279789 0.977937 0.000000 6 N 7.612589 7.013880 3.892629 4.854503 4.166811 7 N 5.593431 5.942241 3.870241 2.772732 1.976622 8 N 5.646322 6.169955 2.860608 2.971603 2.557203 9 N 2.567058 5.629334 5.370504 4.193793 5.144616 10 N 9.353086 11.726827 12.336977 11.738510 12.701717 11 C 6.848454 6.469866 4.318182 4.051460 3.210103 12 C 6.916411 6.805950 2.895567 4.280481 3.815602 13 C 4.689017 6.137258 2.741569 2.421638 2.518334 14 C 3.349411 4.911022 2.961329 1.379283 1.911733 15 C 3.676309 3.695362 2.420391 2.480408 2.912637 16 C 3.535462 2.338431 3.597203 2.803582 3.117890 17 C 4.640609 1.341720 3.985145 4.127925 4.330759 18 C 5.572522 2.407078 3.566865 5.045603 5.289913 19 C 5.773606 3.572267 2.345816 4.840817 5.066471 20 C 5.094743 4.064138 1.349370 3.786447 4.022638 21 C 2.868098 4.864868 3.266488 2.399523 3.204056 22 C 1.743763 5.002222 4.688285 2.898307 3.849885 23 C 1.714104 5.960996 7.070977 4.494002 5.399118 24 C 2.543287 6.134632 6.683567 4.928247 5.885723 25 C 3.989038 7.159378 7.746105 6.384392 7.345325 26 C 4.700851 8.043219 9.080906 7.345674 8.292892 27 C 6.077108 9.127930 10.132387 8.680944 9.635023 28 C 6.764081 9.418886 10.026150 9.153877 10.116782 29 C 6.302157 8.688304 8.843686 8.413744 9.367717 30 C 4.985765 7.541303 7.623100 7.028297 7.981103 31 C 8.197652 10.680990 11.290890 10.584889 11.548036 32 H 7.360796 6.717668 5.275502 4.631331 3.697184 33 H 7.418280 7.314794 2.687968 4.966174 4.656111 34 H 2.936141 2.588815 4.474385 2.435614 2.755845 35 H 6.185929 2.680741 4.498895 6.012699 6.307547 36 H 3.745439 5.610556 3.080406 3.329107 4.065248 37 H 2.444485 6.546529 8.100854 5.261261 6.108581 38 H 4.422126 8.058564 9.409061 7.195833 8.110548 39 H 6.774936 9.894398 11.146070 9.473143 10.414479 40 H 7.129973 9.164949 8.994837 9.036096 9.973178 41 H 4.922920 7.118259 6.701648 6.583907 7.509719 42 H 5.271660 6.514893 2.260442 3.356464 3.553950 43 H 4.716583 6.957902 3.798357 2.586868 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183118 6.614690 6.142389 0.000000 10 N 15.681851 14.229936 13.668331 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812652 15.414420 12 C 1.322135 2.198686 1.341038 7.191107 14.596195 13 C 3.609407 2.432117 1.454894 4.900139 12.347587 14 C 4.488322 2.865567 2.438041 3.775605 11.377516 15 C 4.917387 3.695333 3.265280 3.602103 10.981467 16 C 5.557679 4.185530 4.194385 4.011311 11.117079 17 C 6.127749 5.116484 5.115264 4.810119 11.356208 18 C 6.369735 5.772498 5.471319 5.080340 11.223430 19 C 5.583398 5.244801 4.673849 5.042126 11.453248 20 C 4.690080 4.166711 3.464494 4.533702 11.497169 21 C 5.776263 4.323714 3.754439 2.409988 9.955399 22 C 7.085750 5.389723 5.042055 1.300423 8.874952 23 C 9.194678 7.251685 7.177711 2.308151 7.766242 24 C 9.302228 7.562094 7.250005 1.377838 6.863458 25 C 10.629270 8.974491 8.577378 2.459842 5.388399 26 C 11.808576 10.035761 9.744080 3.742500 4.831460 27 C 13.042877 11.337630 10.979450 4.880772 3.508986 28 C 13.214208 11.682642 11.180514 5.072719 2.596002 29 C 12.182188 10.795938 10.189895 4.225577 3.509296 30 C 10.854226 9.421475 8.848549 2.839401 4.832775 31 C 14.575602 13.091298 12.553179 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566353 16.170866 33 H 2.152953 3.226296 2.128882 7.333717 14.511350 34 H 5.897104 4.202782 4.476228 4.100072 11.196659 35 H 7.409094 6.856472 6.551592 5.490598 10.939491 36 H 6.017328 4.869776 4.028287 2.569654 9.721758 37 H 10.054436 8.029090 8.069641 3.351580 7.731220 38 H 11.850294 9.949215 9.793047 4.098204 5.634810 39 H 13.955213 12.178225 11.885074 5.846548 3.488493 40 H 12.501433 11.272583 10.566401 4.859340 3.489097 41 H 10.075209 8.793088 8.119265 2.464834 5.650918 42 H 3.931895 3.305288 2.070069 4.944837 12.131409 43 H 4.146459 2.795835 2.086342 5.124169 12.451045 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059176 3.622724 1.516470 0.000000 15 C 4.633004 4.123484 2.682263 1.560292 0.000000 16 C 5.030233 5.058327 3.891180 2.586489 1.481837 17 C 5.725674 5.740985 4.981284 3.820166 2.454485 18 C 6.271921 5.857494 5.295031 4.365229 2.817960 19 C 5.713419 4.910292 4.480467 3.866198 2.422313 20 C 4.787921 3.853595 3.152905 2.665627 1.472106 21 C 5.473346 4.790334 2.596710 1.470019 1.577046 22 C 6.611660 6.176023 3.880868 2.616200 2.672092 23 C 8.507381 8.406298 6.081962 4.784120 4.869898 24 C 8.798347 8.378468 6.035669 4.829428 4.724474 25 C 10.197676 9.648488 7.314670 6.184707 5.966057 26 C 11.283478 10.872666 8.496905 7.330666 7.183646 27 C 12.575690 12.064553 9.701574 8.582130 8.362299 28 C 12.883251 12.165429 9.875702 8.846308 8.508202 29 C 11.955061 11.094478 8.888425 7.933219 7.519089 30 C 10.589714 9.789777 7.559216 6.561973 6.185627 31 C 14.282464 13.504308 11.238041 10.244412 9.870432 32 H 1.080343 3.137247 4.463871 4.874696 5.396114 33 H 3.152567 1.080367 2.872636 4.071181 4.444132 34 H 5.140153 5.498991 4.171111 2.766752 2.224459 35 H 7.335191 6.905265 6.325661 5.357361 3.799882 36 H 5.941483 4.880478 2.758630 2.181825 2.210454 37 H 9.280164 9.329306 7.023667 5.723071 5.842974 38 H 11.212157 10.989050 8.597825 7.384368 7.353438 39 H 13.429306 13.006092 10.618877 9.477121 9.300718 40 H 12.384460 11.373722 9.272989 8.416181 7.922956 41 H 9.912743 8.976090 6.844009 5.936516 5.481817 42 H 4.144964 2.665425 1.087058 2.177443 2.910826 43 H 3.901386 3.166769 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635815 3.734199 4.061905 3.636025 2.650334 22 C 3.089239 4.138347 4.658941 4.589422 3.875577 23 C 4.716428 5.575371 6.319392 6.622353 6.135454 24 C 4.823182 5.569082 6.005580 6.185486 5.771747 25 C 6.079726 6.650896 6.899386 7.103496 6.838566 26 C 7.147983 7.703033 8.065494 8.383323 8.141211 27 C 8.355974 8.807956 9.037348 9.355173 9.204684 28 C 8.637478 8.994184 8.997862 9.221482 9.152988 29 C 7.788367 8.122692 7.979160 8.084457 8.025675 30 C 6.477169 6.911394 6.863742 6.943182 6.785746 31 C 10.003705 10.288656 10.209080 10.436933 10.436787 32 H 5.549815 6.165050 6.837395 6.435392 5.622467 33 H 5.552835 6.155705 6.029571 4.912452 3.901330 34 H 1.082984 2.110059 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477956 4.390085 4.380176 3.704264 2.727370 37 H 5.537902 6.339852 7.173470 7.582884 7.140247 38 H 7.195648 7.821921 8.367993 8.753295 8.450685 39 H 9.216214 9.667087 9.968631 10.346690 10.198891 40 H 8.288033 8.536858 8.212841 8.232702 8.247351 41 H 5.933105 6.346067 6.148505 6.087958 5.927116 42 H 4.315276 5.254618 5.273154 4.257592 2.956522 43 H 4.670778 5.865173 6.283221 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216877 1.368185 0.000000 25 C 4.865753 3.587729 2.539727 1.475189 0.000000 26 C 6.100131 4.722900 3.020645 2.507201 1.401372 27 C 7.285101 5.974892 4.404463 3.778447 2.422092 28 C 7.450744 6.306169 5.207423 4.267475 2.792398 29 C 6.488805 5.518149 4.955116 3.765078 2.422233 30 C 5.126957 4.131826 3.774145 2.485891 1.400733 31 C 8.831631 7.726843 6.621241 5.705458 4.230392 32 H 6.299048 7.326557 9.052284 9.464418 10.893401 33 H 5.004861 6.456665 8.791256 8.601206 9.775400 34 H 2.959501 3.056472 4.259499 4.668535 6.013027 35 H 4.878536 5.282685 6.697696 6.296995 7.005574 36 H 1.085497 2.132423 4.487384 3.914019 4.948117 37 H 4.931587 3.482928 1.080120 2.212843 2.945407 38 H 6.296707 4.842555 2.719393 2.734987 2.162688 39 H 8.230274 6.869673 5.065781 4.654206 3.406305 40 H 6.950379 6.155801 5.898621 4.635087 3.406623 41 H 4.470024 3.733601 4.042148 2.677023 2.147235 42 H 2.751391 4.143564 6.477291 6.201111 7.347438 43 H 3.086804 4.116140 6.092359 6.138970 7.417162 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916703 13.236415 13.617305 12.743322 11.368012 33 H 11.057384 12.179774 12.161540 11.017325 9.768088 34 H 6.935086 8.214396 8.668306 7.962432 6.634581 35 H 8.116686 8.972393 8.855104 7.858287 6.870076 36 H 6.270293 7.334745 7.315601 6.227750 4.936382 37 H 2.909412 4.244468 5.283020 5.313766 4.315831 38 H 1.084508 2.132985 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147390 1.083391 42 H 8.611639 9.726784 9.747638 8.659220 7.390338 43 H 8.515418 9.731547 9.979273 9.069445 7.753336 31 32 33 34 35 31 C 0.000000 32 H 15.029999 0.000000 33 H 13.451996 4.168720 0.000000 34 H 10.064575 5.530126 6.128894 0.000000 35 H 9.980111 7.868225 7.020522 4.186041 0.000000 36 H 8.634870 6.864892 4.859391 3.970492 5.126492 37 H 6.625247 9.746606 9.768509 4.953096 7.493768 38 H 4.586466 11.771424 11.271321 6.821937 8.480580 39 H 2.674091 14.050112 13.160025 8.993907 9.884802 40 H 2.674129 13.217740 11.199087 8.582420 8.028853 41 H 4.600056 10.739610 8.883694 6.241606 6.196657 42 H 11.056280 5.194190 2.568072 4.799454 6.245792 43 H 11.341605 4.809067 3.515601 4.756482 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622070 2.243435 0.000000 39 H 8.335091 4.695104 2.459672 0.000000 40 H 6.548247 6.336533 4.959113 4.301787 0.000000 41 H 4.130348 4.790766 4.296398 4.958220 2.482533 42 H 2.486074 7.483292 8.843518 10.696053 8.924166 43 H 3.240741 6.969145 8.548355 10.602582 9.506608 41 42 43 41 H 0.000000 42 H 6.570437 0.000000 43 H 7.122516 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276239 0.0637682 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2494464751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000014 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2699 1731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2418 1963. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000125 -0.000000103 -0.000001149 2 9 0.000000116 0.000001576 0.000000052 3 9 0.000000230 0.000001353 0.000000970 4 8 -0.000000059 0.000000988 -0.000000590 5 1 0.000000047 0.000001267 -0.000001252 6 7 0.000000042 0.000002545 0.000000343 7 7 0.000000161 0.000001834 -0.000000686 8 7 0.000000153 0.000001669 0.000000007 9 7 -0.000000059 -0.000000782 -0.000000017 10 7 -0.000000099 -0.000003891 0.000000671 11 6 0.000000200 0.000002543 -0.000000664 12 6 0.000000101 0.000002247 0.000000068 13 6 0.000000001 0.000000921 -0.000000158 14 6 0.000000082 0.000001025 -0.000000305 15 6 -0.000000097 0.000000735 0.000000168 16 6 0.000000127 0.000001062 -0.000000060 17 6 0.000000112 0.000001333 0.000000330 18 6 0.000000156 0.000001259 0.000000899 19 6 0.000000079 0.000001332 0.000001200 20 6 0.000000247 0.000001145 0.000000971 21 6 -0.000000007 0.000000194 0.000000013 22 6 -0.000000088 -0.000000202 -0.000000232 23 6 -0.000000152 -0.000000892 -0.000001103 24 6 -0.000000027 -0.000000971 -0.000000375 25 6 -0.000000156 -0.000001685 -0.000000190 26 6 -0.000000211 -0.000002004 -0.000000463 27 6 -0.000000193 -0.000002819 -0.000000506 28 6 -0.000000101 -0.000002750 0.000000313 29 6 -0.000000033 -0.000002491 0.000000558 30 6 -0.000000078 -0.000001833 0.000000468 31 6 -0.000000330 -0.000003266 0.000000856 32 1 0.000000168 0.000002855 -0.000000844 33 1 0.000000155 0.000001960 0.000000646 34 1 0.000000012 0.000001067 -0.000000539 35 1 0.000000165 0.000001197 0.000001235 36 1 0.000000071 0.000000016 0.000000395 37 1 -0.000000197 -0.000001045 -0.000001316 38 1 -0.000000222 -0.000002013 -0.000001041 39 1 -0.000000258 -0.000002976 -0.000000558 40 1 -0.000000034 -0.000002461 0.000001239 41 1 -0.000000002 -0.000001536 0.000000739 42 1 0.000000068 0.000000849 0.000000360 43 1 0.000000035 0.000000745 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003891 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000085 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 83 DE= 2.64D-11 DEPred=-1.55D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 ITU= 0 1 0 Eigenvalues --- 0.00001 0.00169 0.00297 0.00542 0.00789 Eigenvalues --- 0.00890 0.01266 0.01552 0.01617 0.01763 Eigenvalues --- 0.01813 0.01868 0.01923 0.02002 0.02091 Eigenvalues --- 0.02093 0.02140 0.02147 0.02174 0.02184 Eigenvalues --- 0.02198 0.02207 0.02229 0.02260 0.02362 Eigenvalues --- 0.02455 0.02497 0.02543 0.02594 0.02635 Eigenvalues --- 0.03183 0.03430 0.04387 0.05314 0.05698 Eigenvalues --- 0.05837 0.06000 0.06723 0.06787 0.07568 Eigenvalues --- 0.07798 0.08495 0.09089 0.10482 0.12571 Eigenvalues --- 0.12896 0.13206 0.14437 0.14914 0.15738 Eigenvalues --- 0.15955 0.15995 0.16009 0.16025 0.16069 Eigenvalues --- 0.16193 0.17171 0.18279 0.19429 0.20636 Eigenvalues --- 0.21576 0.22020 0.22595 0.22788 0.23457 Eigenvalues --- 0.23895 0.24139 0.24366 0.24754 0.24952 Eigenvalues --- 0.25798 0.26679 0.27237 0.28474 0.28548 Eigenvalues --- 0.29516 0.30158 0.31765 0.32508 0.32864 Eigenvalues --- 0.33684 0.34050 0.34299 0.34809 0.34911 Eigenvalues --- 0.35029 0.35281 0.35326 0.35405 0.35438 Eigenvalues --- 0.35463 0.35576 0.35690 0.35941 0.36177 Eigenvalues --- 0.36685 0.36831 0.39820 0.40586 0.42371 Eigenvalues --- 0.42840 0.43897 0.45481 0.45728 0.46056 Eigenvalues --- 0.46677 0.47473 0.48702 0.49710 0.50352 Eigenvalues --- 0.51344 0.51537 0.52048 0.52436 0.54360 Eigenvalues --- 0.54896 0.56195 0.57730 0.59127 0.61646 Eigenvalues --- 0.65738 0.68072 1.29870 Eigenvalue 1 is 7.16D-06 Eigenvector: D87 D88 D85 D86 D92 1 0.50013 0.48766 0.48402 0.47155 0.06964 D24 D23 D83 D25 D90 1 -0.06027 -0.06026 0.06014 -0.05940 0.05724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.51090918D-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: 0.65625 0.34375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54305 0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79474 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27366 0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 -0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 -0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 1.97942 A22 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 -0.00000 -0.00000 0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 -0.00000 -0.00000 -0.00000 -0.00000 2.10818 A26 2.03241 0.00000 0.00000 -0.00000 -0.00000 2.03241 A27 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A28 1.94711 0.00000 -0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 0.00000 -0.00000 0.00000 0.00000 2.07662 A30 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A32 2.08532 0.00000 -0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 0.00000 0.00000 0.00000 0.00000 2.10985 A35 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 -0.00000 2.08152 A37 2.01644 0.00000 -0.00000 0.00000 0.00000 2.01645 A38 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 A39 2.18132 -0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15504 A41 2.06099 0.00000 0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 -0.00000 -0.00000 0.00000 0.00000 2.08375 A44 2.18380 0.00000 0.00000 -0.00000 -0.00000 2.18380 A45 2.03229 -0.00000 -0.00000 -0.00000 -0.00000 2.03229 A46 2.12908 -0.00000 0.00000 0.00000 0.00000 2.12908 A47 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A48 1.94913 -0.00000 -0.00000 -0.00000 -0.00000 1.94913 A49 1.99289 0.00000 0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A52 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A53 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A54 2.25063 -0.00000 -0.00000 -0.00000 -0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 0.00000 0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 -0.00000 -0.00000 2.07846 A57 2.20815 0.00000 0.00000 0.00000 0.00000 2.20815 A58 2.11653 0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08744 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 0.00000 -0.00000 0.00000 0.00000 2.07921 A61 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10102 -0.00000 -0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 0.00000 -0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 -0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 0.00000 0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 0.00000 0.00000 3.13786 D3 -0.00945 -0.00000 -0.00000 -0.00000 -0.00000 -0.00945 D4 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D5 -0.89717 -0.00000 0.00000 0.00002 0.00002 -0.89715 D6 1.64612 0.00000 0.00000 0.00002 0.00002 1.64614 D7 2.86573 0.00000 0.00000 0.00002 0.00002 2.86575 D8 -0.00680 0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D11 -3.13097 -0.00000 -0.00000 0.00000 0.00000 -3.13097 D12 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D13 3.13382 0.00000 -0.00000 0.00000 0.00000 3.13382 D14 0.00508 -0.00000 -0.00000 0.00000 0.00000 0.00509 D15 -3.13623 -0.00000 -0.00000 0.00000 0.00000 -3.13623 D16 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D17 3.13391 -0.00000 -0.00000 0.00000 0.00000 3.13391 D18 -3.13712 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D19 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D20 -0.82923 -0.00000 -0.00001 -0.00002 -0.00003 -0.82926 D21 -2.98225 -0.00000 -0.00001 -0.00003 -0.00003 -2.98229 D22 1.22393 -0.00000 -0.00001 -0.00003 -0.00003 1.22390 D23 2.30430 -0.00000 -0.00001 -0.00002 -0.00003 2.30428 D24 0.15128 -0.00000 -0.00001 -0.00002 -0.00003 0.15126 D25 -1.92572 -0.00000 -0.00001 -0.00002 -0.00003 -1.92575 D26 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D28 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D29 -3.13768 -0.00000 -0.00000 -0.00000 -0.00000 -3.13768 D30 1.20672 -0.00000 -0.00000 -0.00000 -0.00001 1.20671 D31 -1.29408 -0.00000 -0.00000 -0.00000 -0.00001 -1.29408 D32 -2.59806 -0.00000 -0.00000 -0.00000 -0.00000 -2.59807 D33 -2.96766 -0.00000 -0.00000 -0.00000 -0.00000 -2.96766 D34 0.81473 -0.00000 -0.00000 -0.00000 -0.00000 0.81473 D35 -0.48925 -0.00000 -0.00000 -0.00000 -0.00000 -0.48926 D36 -0.86528 -0.00000 -0.00000 -0.00000 -0.00000 -0.86528 D37 2.91711 -0.00000 -0.00000 -0.00000 -0.00001 2.91711 D38 1.61313 -0.00000 -0.00000 -0.00000 -0.00000 1.61312 D39 -0.04033 0.00000 -0.00000 -0.00000 -0.00000 -0.04033 D40 -2.56038 -0.00000 -0.00000 -0.00000 -0.00000 -2.56038 D41 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 D42 -0.06865 0.00000 -0.00000 0.00000 0.00000 -0.06865 D43 0.07406 -0.00000 0.00000 0.00000 0.00000 0.07407 D44 2.66883 -0.00000 -0.00000 -0.00000 -0.00000 2.66882 D45 -2.39646 -0.00000 0.00000 0.00000 0.00000 -2.39646 D46 0.19830 -0.00000 0.00000 -0.00000 -0.00000 0.19830 D47 -2.87199 0.00000 -0.00000 0.00000 0.00000 -2.87199 D48 0.28457 0.00000 -0.00000 0.00000 0.00000 0.28457 D49 -0.28301 0.00000 -0.00000 0.00000 0.00000 -0.28301 D50 2.87355 0.00000 -0.00000 0.00000 0.00000 2.87355 D51 2.29676 -0.00000 -0.00000 0.00000 0.00000 2.29676 D52 -0.82987 -0.00000 -0.00000 0.00000 0.00000 -0.82987 D53 0.06576 0.00000 0.00000 -0.00001 -0.00001 0.06575 D54 3.06846 0.00000 0.00000 -0.00001 -0.00000 3.06845 D55 -2.48077 -0.00000 0.00000 -0.00001 -0.00001 -2.48077 D56 0.52193 -0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 -0.00000 0.00000 -0.00001 -0.00001 1.23357 D58 -2.04691 -0.00000 0.00000 -0.00001 -0.00000 -2.04692 D59 -0.20535 -0.00000 0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55784 -0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 -0.00000 0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 -0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 -0.00000 0.00000 0.00000 0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 0.00000 0.00000 -0.00000 -0.00000 0.51038 D69 0.50699 -0.00000 -0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 0.00000 -0.00000 0.00000 0.00000 2.65368 D73 2.74442 0.00000 -0.00000 0.00001 0.00000 2.74442 D74 -0.25261 0.00000 -0.00000 0.00000 0.00000 -0.25261 D75 -0.11634 -0.00000 -0.00000 -0.00003 -0.00003 -0.11638 D76 3.01208 -0.00000 -0.00000 -0.00003 -0.00003 3.01205 D77 1.20296 -0.00000 -0.00000 -0.00002 -0.00003 1.20293 D78 -1.95180 -0.00000 -0.00000 -0.00002 -0.00003 -1.95183 D79 -2.73316 -0.00000 -0.00000 -0.00002 -0.00003 -2.73319 D80 0.39526 -0.00000 -0.00000 -0.00002 -0.00002 0.39523 D81 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D82 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D83 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D84 0.00439 0.00000 -0.00000 0.00000 0.00000 0.00439 D85 -3.04544 -0.00000 -0.00000 -0.00000 -0.00000 -3.04545 D86 0.09738 -0.00000 -0.00000 -0.00000 -0.00001 0.09737 D87 0.10306 -0.00000 -0.00000 -0.00000 -0.00000 0.10306 D88 -3.03731 -0.00000 -0.00000 -0.00000 -0.00001 -3.03731 D89 -3.13470 -0.00000 -0.00000 -0.00000 -0.00000 -3.13470 D90 0.01361 -0.00000 -0.00000 -0.00000 -0.00000 0.01361 D91 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D92 -3.12921 0.00000 -0.00000 0.00000 -0.00000 -3.12921 D93 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D94 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00443 D96 3.13838 -0.00000 -0.00000 0.00000 0.00000 3.13838 D97 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13207 -0.00000 0.00000 -0.00000 -0.00000 3.13207 D100 -0.00629 -0.00000 0.00000 -0.00000 0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00116 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 -0.00000 -0.00000 -0.00000 3.13721 D104 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D105 0.00238 0.00000 -0.00000 -0.00000 -0.00000 0.00238 D106 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 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 0.000036 0.000004 NO Predicted change in Energy=-4.855678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636946 5.304881 7.292640 2 9 0 -1.112339 7.928853 3.839638 3 9 0 3.889850 9.619485 3.879505 4 8 0 3.111942 5.625461 4.902908 5 1 0 3.256030 5.387750 3.965308 6 7 0 5.261634 7.451528 0.951904 7 7 0 4.353273 6.048878 2.459984 8 7 0 4.952816 7.085706 3.083765 9 7 0 2.052646 7.543070 8.479016 10 7 0 -0.385697 9.409313 15.450016 11 6 0 4.561705 6.314297 1.182963 12 6 0 5.485873 7.911136 2.171132 13 6 0 4.938237 7.172828 4.535975 14 6 0 3.537421 6.927725 5.062588 15 6 0 2.418950 8.006986 4.925731 16 6 0 1.062353 7.512937 4.591960 17 6 0 0.117032 8.365513 4.152988 18 6 0 0.347463 9.796648 4.257179 19 6 0 1.635630 10.182232 4.203014 20 6 0 2.660451 9.346050 4.363874 21 6 0 3.072424 7.578980 6.295714 22 6 0 2.291775 6.919480 7.363197 23 6 0 1.000809 5.525850 8.868919 24 6 0 1.320370 6.766159 9.350005 25 6 0 0.952480 7.318229 10.667601 26 6 0 0.308780 6.531201 11.632009 27 6 0 -0.038735 7.064189 12.862934 28 6 0 0.260180 8.402506 13.146018 29 6 0 0.906842 9.198242 12.194258 30 6 0 1.248660 8.654589 10.965042 31 6 0 -0.097605 8.960182 14.422268 32 1 0 4.195835 5.665573 0.400379 33 1 0 6.011947 8.816066 2.438604 34 1 0 0.832108 6.462127 4.717022 35 1 0 -0.482362 10.433285 4.558881 36 1 0 3.700049 8.372189 6.689681 37 1 0 0.433179 4.738963 9.343541 38 1 0 0.080159 5.490978 11.427491 39 1 0 -0.536317 6.451720 13.606233 40 1 0 1.136256 10.233496 12.420463 41 1 0 1.749015 9.261351 10.219911 42 1 0 5.324466 8.148138 4.821091 43 1 0 5.582468 6.391232 4.947649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134883 0.000000 3 F 5.944820 5.280315 0.000000 4 O 2.826519 4.927546 4.195799 0.000000 5 H 3.701276 5.055260 4.279798 0.977937 0.000000 6 N 7.612581 7.013870 3.892643 4.854495 4.166800 7 N 5.593436 5.942278 3.870276 2.772735 1.976621 8 N 5.646323 6.169955 2.860618 2.971601 2.557196 9 N 2.567058 5.629369 5.370505 4.193791 5.144619 10 N 9.353086 11.726920 12.336985 11.738505 12.701719 11 C 6.848452 6.469890 4.318216 4.051456 3.210096 12 C 6.916404 6.805926 2.895562 4.280474 3.815592 13 C 4.689024 6.137257 2.741569 2.421639 2.518329 14 C 3.349412 4.911022 2.961329 1.379283 1.911734 15 C 3.676298 3.695362 2.420390 2.480408 2.912648 16 C 3.535441 2.338431 3.597204 2.803582 3.117905 17 C 4.640585 1.341720 3.985147 4.127924 4.330775 18 C 5.572501 2.407077 3.566865 5.045603 5.289927 19 C 5.773591 3.572267 2.345816 4.840818 5.066485 20 C 5.094731 4.064138 1.349371 3.786447 4.022649 21 C 2.868098 4.864870 3.266484 2.399522 3.204059 22 C 1.743764 5.002229 4.688281 2.898307 3.849888 23 C 1.714104 5.960997 7.070973 4.494002 5.399120 24 C 2.543286 6.134662 6.683567 4.928245 5.885725 25 C 3.989038 7.159429 7.746107 6.384390 7.345327 26 C 4.700851 8.043262 9.080908 7.345671 8.292893 27 C 6.077108 9.127987 10.132390 8.680940 9.635024 28 C 6.764081 9.418963 10.026156 9.153873 10.116783 29 C 6.302157 8.688390 8.843693 8.413740 9.367719 30 C 4.985765 7.541379 7.623107 7.028294 7.981106 31 C 8.197652 10.681077 11.290897 10.584885 11.548037 32 H 7.360794 6.717712 5.275544 4.631328 3.697180 33 H 7.418270 7.314745 2.687931 4.966164 4.656099 34 H 2.936119 2.588815 4.474386 2.435612 2.755859 35 H 6.185907 2.680739 4.498896 6.012699 6.307562 36 H 3.745442 5.610559 3.080400 3.329106 4.065248 37 H 2.444485 6.546524 8.100849 5.261261 6.108584 38 H 4.422127 8.058586 9.409060 7.195831 8.110548 39 H 6.774937 9.894449 11.146073 9.473140 10.414479 40 H 7.129972 9.165049 8.994847 9.036092 9.973182 41 H 4.922919 7.118342 6.701656 6.583904 7.509723 42 H 5.271667 6.514890 2.260436 3.356465 3.553946 43 H 4.716597 6.957902 3.798356 2.586871 2.717403 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614699 6.142386 0.000000 10 N 15.681852 14.229943 13.668322 7.617297 0.000000 11 C 1.355206 1.320861 2.088322 7.812659 15.414431 12 C 1.322134 2.198687 1.341038 7.191100 14.596185 13 C 3.609408 2.432115 1.454894 4.900131 12.347567 14 C 4.488318 2.865578 2.438041 3.775604 11.377512 15 C 4.917385 3.695362 3.265283 3.602115 10.981491 16 C 5.557673 4.185564 4.194387 4.011333 11.117124 17 C 6.127743 5.116523 5.115267 4.810150 11.356280 18 C 6.369732 5.772538 5.471323 5.080371 11.223509 19 C 5.583401 5.244841 4.673855 5.042150 11.453305 20 C 4.690085 4.166747 3.464501 4.533714 11.497198 21 C 5.776260 4.323726 3.754439 2.409988 9.955398 22 C 7.085746 5.389732 5.042054 1.300423 8.874951 23 C 9.194671 7.251691 7.177709 2.308151 7.766242 24 C 9.302225 7.562102 7.250002 1.377839 6.863458 25 C 10.629268 8.974498 8.577373 2.459842 5.388398 26 C 11.808573 10.035766 9.744076 3.742501 4.831460 27 C 13.042874 11.337635 10.979444 4.880772 3.508985 28 C 13.214208 11.682649 11.180506 5.072718 2.596001 29 C 12.182190 10.795947 10.189887 4.225575 3.509296 30 C 10.854227 9.421484 8.848542 2.839401 4.832775 31 C 14.575602 13.091304 12.553170 6.477193 1.158007 32 H 2.151684 2.100877 3.128955 8.566367 16.170887 33 H 2.152953 3.226296 2.128882 7.333701 14.511328 34 H 5.897094 4.202808 4.476228 4.100092 11.196701 35 H 7.409092 6.856513 6.551597 5.490635 10.939592 36 H 6.017329 4.869786 4.028287 2.569648 9.721749 37 H 10.054429 8.029095 8.069641 3.351580 7.731220 38 H 11.850289 9.949218 9.793044 4.098206 5.634809 39 H 13.955210 12.178228 11.885068 5.846548 3.488492 40 H 12.501437 11.272594 10.566392 4.859338 3.489098 41 H 10.075212 8.793100 8.119258 2.464832 5.650918 42 H 3.931898 3.305289 2.070070 4.944828 12.131387 43 H 4.146461 2.795818 2.086341 5.124151 12.451004 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481600 2.537220 0.000000 14 C 4.059180 3.622717 1.516470 0.000000 15 C 4.633023 4.123471 2.682263 1.560293 0.000000 16 C 5.030255 5.058310 3.891180 2.586489 1.481837 17 C 5.725701 5.740964 4.981285 3.820166 2.454486 18 C 6.271953 5.857474 5.295031 4.365230 2.817961 19 C 5.713453 4.910275 4.480468 3.866199 2.422314 20 C 4.787952 3.853583 3.152906 2.665628 1.472106 21 C 5.473354 4.790328 2.596709 1.470019 1.577045 22 C 6.611665 6.176016 3.880866 2.616200 2.672094 23 C 8.507382 8.406291 6.081963 4.784120 4.869897 24 C 8.798352 8.378460 6.035662 4.829426 4.724482 25 C 10.197683 9.648480 7.314659 6.184705 5.966071 26 C 11.283482 10.872658 8.496896 7.330664 7.183657 27 C 12.575695 12.064545 9.701561 8.582127 8.362313 28 C 12.883261 12.165419 9.875685 8.846305 8.508222 29 C 11.955074 11.094468 8.888405 7.933216 7.519113 30 C 10.589726 9.789768 7.559200 6.561970 6.185649 31 C 14.282474 13.504298 11.238022 10.244409 9.870454 32 H 1.080343 3.137247 4.463870 4.874704 5.396142 33 H 3.152568 1.080367 2.872639 4.071168 4.444102 34 H 5.140167 5.498973 4.171111 2.766752 2.224459 35 H 7.335223 6.905245 6.325662 5.357362 3.799884 36 H 5.941491 4.880474 2.758628 2.181824 2.210455 37 H 9.280163 9.329300 7.023669 5.723071 5.842971 38 H 11.212157 10.989044 8.597821 7.384368 7.353443 39 H 13.429309 13.006083 10.618866 9.477119 9.300730 40 H 12.384475 11.373711 9.272966 8.416177 7.922983 41 H 9.912758 8.976081 6.843989 5.936513 5.481842 42 H 4.144967 2.665428 1.087058 2.177443 2.910824 43 H 3.901376 3.166778 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442589 2.734028 2.358884 1.332418 0.000000 21 C 2.635815 3.734200 4.061906 3.636027 2.650332 22 C 3.089243 4.138353 4.658947 4.589426 3.875577 23 C 4.716426 5.575371 6.319392 6.622353 6.135452 24 C 4.823198 5.569107 6.005605 6.185504 5.771755 25 C 6.079753 6.650938 6.899429 7.103527 6.838582 26 C 7.148004 7.703066 8.065529 8.383348 8.141223 27 C 8.356003 8.808001 9.037395 9.355207 9.204701 28 C 8.637518 8.994245 8.997928 9.221529 9.153012 29 C 7.788413 8.122763 7.979237 8.084513 8.025703 30 C 6.477210 6.911457 6.863810 6.943232 6.785772 31 C 10.003748 10.288723 10.209153 10.436985 10.436813 32 H 5.549849 6.165095 6.837445 6.435441 5.622509 33 H 5.552799 6.155659 6.029522 4.912404 3.901291 34 H 1.082984 2.110059 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162304 3.331274 36 H 3.477957 4.390088 4.380180 3.704267 2.727370 37 H 5.537897 6.339847 7.173465 7.582881 7.140243 38 H 7.195659 7.821938 8.368012 8.753309 8.450691 39 H 9.216238 9.667126 9.968672 10.346719 10.198906 40 H 8.288085 8.536939 8.212932 8.232768 8.247385 41 H 5.933152 6.346137 6.148583 6.088015 5.927146 42 H 4.315274 5.254616 5.273152 4.257590 2.956520 43 H 4.670779 5.865174 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613733 2.216877 1.368185 0.000000 25 C 4.865753 3.587729 2.539728 1.475189 0.000000 26 C 6.100132 4.722900 3.020646 2.507202 1.401372 27 C 7.285101 5.974892 4.404464 3.778447 2.422092 28 C 7.450743 6.306168 5.207423 4.267475 2.792398 29 C 6.488804 5.518148 4.955116 3.765078 2.422234 30 C 5.126956 4.131826 3.774145 2.485891 1.400733 31 C 8.831630 7.726842 6.621242 5.705457 4.230392 32 H 6.299060 7.326566 9.052286 9.464428 10.893415 33 H 5.004846 6.456650 8.791245 8.601191 9.775384 34 H 2.959500 3.056476 4.259498 4.668551 6.013052 35 H 4.878540 5.282694 6.697697 6.297025 7.005627 36 H 1.085497 2.132421 4.487384 3.914016 4.948112 37 H 4.931587 3.482929 1.080120 2.212843 2.945407 38 H 6.296708 4.842556 2.719394 2.734988 2.162688 39 H 8.230274 6.869673 5.065781 4.654206 3.406305 40 H 6.950378 6.155799 5.898622 4.635087 3.406623 41 H 4.470023 3.733599 4.042148 2.677023 2.147235 42 H 2.751390 4.143563 6.477292 6.201105 7.347427 43 H 3.086802 4.116136 6.092359 6.138956 7.417140 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790833 2.407756 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916712 13.236427 13.617323 12.743344 11.368033 33 H 11.057370 12.179758 12.161520 11.017303 9.768067 34 H 6.935105 8.214422 8.668341 7.962473 6.634619 35 H 8.116730 8.972453 8.855188 7.858384 6.870160 36 H 6.270291 7.334741 7.315593 6.227739 4.936372 37 H 2.909412 4.244468 5.283021 5.313767 4.315832 38 H 1.084508 2.132985 3.385666 3.874938 3.404069 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147390 1.083391 42 H 8.611631 9.726772 9.747620 8.659198 7.390319 43 H 8.515400 9.731523 9.979239 9.069407 7.753303 31 32 33 34 35 31 C 0.000000 32 H 15.030019 0.000000 33 H 13.451975 4.168720 0.000000 34 H 10.064614 5.530151 6.128862 0.000000 35 H 9.980205 7.868275 7.020472 4.186041 0.000000 36 H 8.634860 6.864904 4.859379 3.970492 5.126498 37 H 6.625247 9.746606 9.768499 4.953091 7.493763 38 H 4.586465 11.771427 11.271309 6.821947 8.480604 39 H 2.674091 14.050120 13.160009 8.993930 9.884855 40 H 2.674129 13.217768 11.199062 8.582467 8.028968 41 H 4.600056 10.739635 8.883671 6.241648 6.196753 42 H 11.056259 5.194193 2.568074 4.799452 6.245791 43 H 11.341567 4.809053 3.515619 4.756483 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622071 2.243435 0.000000 39 H 8.335088 4.695105 2.459671 0.000000 40 H 6.548233 6.336534 4.959113 4.301788 0.000000 41 H 4.130335 4.790766 4.296398 4.958220 2.482533 42 H 2.486073 7.483295 8.843516 10.696043 8.924140 43 H 3.240736 6.969148 8.548346 10.602559 9.506563 41 42 43 41 H 0.000000 42 H 6.570414 0.000000 43 H 7.122478 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276222 0.0637680 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482150838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000036 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3135 2954. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2410 1990. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000070 -0.000000197 -0.000001160 2 9 -0.000000087 0.000001409 0.000000088 3 9 -0.000000037 0.000001232 0.000000988 4 8 0.000000045 0.000000860 -0.000000558 5 1 -0.000000013 0.000001331 -0.000001291 6 7 0.000000079 0.000002471 -0.000000006 7 7 -0.000000149 0.000002080 -0.000000366 8 7 0.000000290 0.000001191 -0.000000366 9 7 -0.000000274 -0.000000765 0.000000236 10 7 -0.000000146 -0.000003823 0.000000598 11 6 0.000000410 0.000002954 -0.000000605 12 6 -0.000000017 0.000002060 0.000000428 13 6 -0.000000202 0.000000971 -0.000000104 14 6 0.000000282 0.000001071 -0.000000418 15 6 -0.000000433 0.000000944 0.000000198 16 6 0.000000026 0.000000915 -0.000000221 17 6 0.000000537 0.000001741 0.000000297 18 6 0.000000191 0.000001096 0.000000857 19 6 0.000000046 0.000001109 0.000001351 20 6 0.000000525 0.000001479 0.000000710 21 6 0.000000118 0.000000147 0.000000454 22 6 -0.000000204 -0.000000551 -0.000000370 23 6 0.000000004 -0.000000604 -0.000000892 24 6 -0.000000013 -0.000000943 -0.000000542 25 6 -0.000000072 -0.000001522 -0.000000164 26 6 -0.000000088 -0.000001904 -0.000000594 27 6 -0.000000110 -0.000002558 -0.000000382 28 6 -0.000000121 -0.000002761 0.000000240 29 6 -0.000000230 -0.000002559 0.000000823 30 6 -0.000000123 -0.000002160 0.000000296 31 6 -0.000000299 -0.000003375 0.000000942 32 1 0.000000125 0.000002910 -0.000000860 33 1 0.000000245 0.000001916 0.000000573 34 1 -0.000000020 0.000001020 -0.000000579 35 1 0.000000221 0.000001250 0.000001256 36 1 0.000000087 0.000000119 0.000000351 37 1 -0.000000162 -0.000001081 -0.000001388 38 1 -0.000000194 -0.000002079 -0.000001084 39 1 -0.000000244 -0.000002961 -0.000000549 40 1 -0.000000082 -0.000002485 0.000001216 41 1 -0.000000016 -0.000001524 0.000000708 42 1 0.000000079 0.000000889 0.000000326 43 1 0.000000097 0.000000686 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 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 0.000000379 RMS 0.000000092 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 84 DE= -2.86D-11 DEPred=-4.86D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 ITU= 1 0 1 0 Eigenvalues --- 0.00008 0.00086 0.00230 0.00308 0.00740 Eigenvalues --- 0.00857 0.01137 0.01528 0.01601 0.01736 Eigenvalues --- 0.01810 0.01865 0.01920 0.02003 0.02091 Eigenvalues --- 0.02105 0.02144 0.02158 0.02171 0.02175 Eigenvalues --- 0.02197 0.02206 0.02224 0.02255 0.02372 Eigenvalues --- 0.02398 0.02493 0.02525 0.02593 0.02633 Eigenvalues --- 0.02891 0.03309 0.04417 0.04967 0.05584 Eigenvalues --- 0.05691 0.05948 0.06623 0.06725 0.07427 Eigenvalues --- 0.07682 0.08394 0.09093 0.09772 0.12285 Eigenvalues --- 0.13103 0.13529 0.14319 0.14655 0.15732 Eigenvalues --- 0.15962 0.16002 0.16013 0.16029 0.16048 Eigenvalues --- 0.16154 0.17074 0.18236 0.19690 0.20624 Eigenvalues --- 0.21645 0.21971 0.22481 0.23009 0.23427 Eigenvalues --- 0.23921 0.24258 0.24421 0.24771 0.24889 Eigenvalues --- 0.25894 0.26179 0.27483 0.27881 0.28585 Eigenvalues --- 0.29360 0.29945 0.30223 0.31955 0.32789 Eigenvalues --- 0.33013 0.33292 0.34329 0.34783 0.34875 Eigenvalues --- 0.35001 0.35284 0.35304 0.35383 0.35441 Eigenvalues --- 0.35465 0.35518 0.35575 0.35826 0.35944 Eigenvalues --- 0.36182 0.36328 0.38776 0.40282 0.42193 Eigenvalues --- 0.42646 0.43203 0.45622 0.45705 0.45931 Eigenvalues --- 0.46471 0.47092 0.47779 0.48986 0.50335 Eigenvalues --- 0.50753 0.51246 0.51861 0.52491 0.53931 Eigenvalues --- 0.54724 0.55101 0.56402 0.58758 0.60848 Eigenvalues --- 0.64054 0.68898 1.29859 Eigenvalue 1 is 7.90D-05 Eigenvector: D87 D85 D88 D86 D25 1 0.47752 0.46843 0.46112 0.45203 -0.12228 D24 D23 D22 D21 D20 1 -0.11920 -0.11517 -0.08285 -0.07977 -0.07574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.83439237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35366 0.64634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00001 0.00001 1.84804 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56096 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53420 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00000 0.00001 0.00001 2.94853 R22 2.77793 0.00000 0.00000 -0.00001 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00001 -0.00001 2.80026 R24 2.78188 0.00000 0.00000 -0.00001 -0.00001 2.78187 R25 2.98018 0.00000 0.00000 0.00001 0.00001 2.98020 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54463 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00001 -0.00001 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 0.00001 0.00001 2.51791 R32 2.79262 0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 -0.00000 2.61849 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 0.00001 0.00001 1.79475 A4 1.79492 -0.00000 -0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 -0.00000 1.99869 A10 2.15952 -0.00000 -0.00000 0.00000 0.00000 2.15953 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00001 0.00001 2.14200 A15 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 -0.00000 -0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 0.00000 0.00000 -0.00001 -0.00001 2.00622 A23 2.00184 0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 0.00000 0.00000 0.00000 2.10819 A26 2.03241 0.00000 0.00000 -0.00000 -0.00000 2.03240 A27 2.14727 -0.00000 -0.00000 0.00000 0.00000 2.14727 A28 1.94711 0.00000 0.00000 0.00001 0.00001 1.94711 A29 2.07662 0.00000 -0.00000 -0.00000 -0.00000 2.07662 A30 2.10650 -0.00000 0.00000 -0.00001 -0.00001 2.10649 A31 2.10021 -0.00000 -0.00000 -0.00001 -0.00001 2.10020 A32 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 A33 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A35 2.07431 0.00000 0.00000 -0.00001 -0.00001 2.07430 A36 2.08152 0.00000 0.00000 0.00001 0.00001 2.08153 A37 2.01645 0.00000 -0.00000 0.00001 0.00001 2.01646 A38 2.06568 0.00000 0.00000 -0.00001 -0.00001 2.06567 A39 2.18132 -0.00000 -0.00000 -0.00000 -0.00000 2.18132 A40 2.15504 0.00000 0.00000 -0.00002 -0.00001 2.15503 A41 2.06099 0.00000 0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 0.00000 0.00000 -0.00001 -0.00001 2.12969 A43 2.08375 -0.00000 -0.00000 0.00001 0.00001 2.08375 A44 2.18380 0.00000 0.00000 0.00001 0.00001 2.18381 A45 2.03229 -0.00000 0.00000 -0.00000 -0.00000 2.03229 A46 2.12908 0.00000 -0.00000 -0.00001 -0.00001 2.12907 A47 1.93537 -0.00000 -0.00000 -0.00000 -0.00000 1.93536 A48 1.94913 -0.00000 0.00000 0.00000 0.00001 1.94913 A49 1.99289 0.00000 0.00000 0.00000 0.00000 1.99289 A50 2.19243 0.00000 0.00000 -0.00000 -0.00000 2.19243 A51 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A52 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A53 2.10041 -0.00000 -0.00000 0.00000 0.00000 2.10042 A54 2.25063 -0.00000 0.00000 -0.00001 -0.00000 2.25062 A55 1.99656 -0.00000 -0.00000 0.00000 0.00000 1.99656 A56 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A57 2.20815 -0.00000 -0.00000 -0.00000 -0.00000 2.20815 A58 2.11653 -0.00000 -0.00000 -0.00000 -0.00000 2.11653 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08745 A60 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10102 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 0.00000 0.00000 0.00000 0.00000 2.10238 A66 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A68 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09234 A70 2.08741 0.00000 0.00000 0.00000 0.00000 2.08742 A71 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14163 0.00000 0.00000 0.00001 0.00001 3.14164 A77 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14161 D1 0.00874 -0.00000 -0.00000 -0.00001 -0.00001 0.00874 D2 3.13786 -0.00000 -0.00000 -0.00001 -0.00001 3.13785 D3 -0.00945 0.00000 0.00000 0.00000 0.00000 -0.00945 D4 3.13007 0.00000 -0.00000 0.00001 0.00001 3.13008 D5 -0.89715 -0.00000 -0.00001 0.00002 0.00001 -0.89714 D6 1.64614 -0.00000 -0.00001 0.00002 0.00001 1.64614 D7 2.86575 -0.00000 -0.00001 0.00002 0.00001 2.86576 D8 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13451 -0.00000 -0.00000 0.00001 0.00001 3.13452 D10 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D11 -3.13097 -0.00000 -0.00000 -0.00001 -0.00001 -3.13098 D12 -0.00126 0.00000 0.00000 0.00001 0.00001 -0.00125 D13 3.13382 -0.00000 -0.00000 -0.00002 -0.00002 3.13380 D14 0.00509 -0.00000 -0.00000 -0.00001 -0.00001 0.00508 D15 -3.13623 -0.00000 -0.00000 -0.00001 -0.00001 -3.13624 D16 -0.00292 -0.00000 -0.00000 -0.00001 -0.00001 -0.00293 D17 3.13391 -0.00000 -0.00000 0.00000 0.00000 3.13391 D18 -3.13713 0.00000 0.00000 0.00002 0.00002 -3.13710 D19 -0.00030 0.00000 0.00000 0.00003 0.00003 -0.00027 D20 -0.82926 0.00000 0.00002 -0.00006 -0.00004 -0.82930 D21 -2.98229 0.00000 0.00002 -0.00006 -0.00004 -2.98233 D22 1.22390 0.00000 0.00002 -0.00007 -0.00004 1.22385 D23 2.30428 0.00000 0.00002 -0.00009 -0.00007 2.30421 D24 0.15126 -0.00000 0.00002 -0.00009 -0.00007 0.15118 D25 -1.92575 0.00000 0.00002 -0.00009 -0.00008 -1.92582 D26 -0.00541 0.00000 0.00000 0.00001 0.00001 -0.00540 D27 -3.13527 0.00000 0.00000 0.00001 0.00001 -3.13526 D28 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D29 -3.13768 0.00000 0.00000 -0.00001 -0.00001 -3.13769 D30 1.20671 0.00000 0.00000 -0.00001 -0.00001 1.20670 D31 -1.29408 0.00000 0.00000 -0.00001 -0.00000 -1.29408 D32 -2.59807 -0.00000 0.00000 -0.00001 -0.00001 -2.59808 D33 -2.96766 0.00000 0.00000 -0.00001 -0.00001 -2.96767 D34 0.81473 0.00000 0.00000 -0.00000 0.00000 0.81473 D35 -0.48926 -0.00000 0.00000 -0.00001 -0.00001 -0.48926 D36 -0.86528 0.00000 0.00000 -0.00001 -0.00001 -0.86529 D37 2.91711 0.00000 0.00000 -0.00000 0.00000 2.91711 D38 1.61312 -0.00000 0.00000 -0.00001 -0.00001 1.61312 D39 -0.04033 -0.00000 0.00000 0.00000 0.00000 -0.04033 D40 -2.56038 0.00000 0.00000 -0.00001 -0.00001 -2.56040 D41 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 -0.00000 -0.00000 -0.00002 -0.00002 -0.06867 D43 0.07407 0.00000 -0.00000 -0.00001 -0.00001 0.07406 D44 2.66882 0.00000 0.00000 0.00001 0.00001 2.66883 D45 -2.39646 0.00000 -0.00000 -0.00001 -0.00001 -2.39647 D46 0.19830 0.00000 0.00000 0.00001 0.00001 0.19831 D47 -2.87199 0.00000 -0.00000 0.00000 -0.00000 -2.87199 D48 0.28457 0.00000 -0.00000 0.00001 0.00001 0.28458 D49 -0.28301 -0.00000 -0.00000 0.00002 0.00001 -0.28299 D50 2.87355 -0.00000 -0.00000 0.00002 0.00002 2.87357 D51 2.29676 -0.00000 -0.00000 0.00001 0.00001 2.29677 D52 -0.82987 -0.00000 -0.00000 0.00002 0.00002 -0.82985 D53 0.06575 0.00000 0.00000 0.00000 0.00001 0.06576 D54 3.06845 0.00000 0.00000 0.00000 0.00001 3.06846 D55 -2.48077 0.00000 0.00000 -0.00001 -0.00001 -2.48078 D56 0.52193 0.00000 0.00000 -0.00001 -0.00001 0.52192 D57 1.23357 0.00000 0.00000 -0.00001 -0.00000 1.23356 D58 -2.04692 -0.00000 0.00000 -0.00001 -0.00000 -2.04692 D59 -0.20536 -0.00000 0.00000 -0.00002 -0.00002 -0.20537 D60 -2.55785 -0.00000 0.00000 -0.00001 -0.00001 -2.55785 D61 2.32220 0.00000 0.00000 -0.00002 -0.00002 2.32218 D62 -0.03029 0.00000 0.00000 -0.00001 -0.00001 -0.03030 D63 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 -0.00001 -0.00001 -0.02242 D66 2.91692 -0.00000 -0.00000 -0.00001 -0.00001 2.91691 D67 -2.83271 -0.00000 -0.00000 -0.00002 -0.00002 -2.83273 D68 0.51038 -0.00000 0.00000 -0.00003 -0.00003 0.51035 D69 0.50699 0.00000 0.00000 -0.00002 -0.00002 0.50698 D70 -2.43310 0.00000 0.00000 -0.00003 -0.00003 -2.43313 D71 -0.27126 0.00000 0.00000 0.00002 0.00002 -0.27124 D72 2.65368 0.00000 -0.00000 0.00004 0.00004 2.65372 D73 2.74442 -0.00000 -0.00000 -0.00000 -0.00001 2.74441 D74 -0.25261 -0.00000 -0.00000 -0.00001 -0.00001 -0.25261 D75 -0.11638 0.00000 0.00002 0.00002 0.00004 -0.11634 D76 3.01205 0.00000 0.00002 0.00001 0.00003 3.01208 D77 1.20293 0.00000 0.00002 0.00002 0.00003 1.20297 D78 -1.95183 0.00000 0.00002 0.00001 0.00003 -1.95180 D79 -2.73319 0.00000 0.00002 0.00001 0.00002 -2.73317 D80 0.39523 0.00000 0.00002 0.00000 0.00002 0.39525 D81 0.00872 -0.00000 -0.00000 -0.00000 -0.00000 0.00872 D82 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13950 D83 -3.13057 -0.00000 0.00000 -0.00001 -0.00001 -3.13058 D84 0.00439 -0.00000 -0.00000 -0.00000 -0.00000 0.00439 D85 -3.04545 0.00000 0.00000 -0.00000 -0.00000 -3.04545 D86 0.09737 0.00000 0.00000 -0.00001 -0.00001 0.09736 D87 0.10306 0.00000 0.00000 -0.00001 -0.00001 0.10305 D88 -3.03731 0.00000 0.00000 -0.00002 -0.00001 -3.03732 D89 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D90 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01360 D91 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D92 -3.12921 0.00000 0.00000 0.00001 0.00001 -3.12920 D93 3.13596 -0.00000 -0.00000 0.00000 0.00000 3.13596 D94 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D95 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13838 0.00000 -0.00000 -0.00001 -0.00001 3.13837 D97 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13207 0.00000 0.00000 -0.00000 -0.00000 3.13207 D100 -0.00629 -0.00000 -0.00000 0.00000 -0.00000 -0.00629 D101 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13721 -0.00000 0.00000 -0.00000 -0.00000 3.13721 D104 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D112 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 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 0.000029 0.000004 NO Predicted change in Energy=-1.128492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636974 5.304867 7.292647 2 9 0 -1.112328 7.928878 3.839670 3 9 0 3.889865 9.619502 3.879551 4 8 0 3.111945 5.625462 4.902895 5 1 0 3.256032 5.387756 3.965290 6 7 0 5.261562 7.451540 0.951892 7 7 0 4.353306 6.048840 2.459983 8 7 0 4.952819 7.085692 3.083756 9 7 0 2.052647 7.543069 8.479009 10 7 0 -0.385722 9.409327 15.449995 11 6 0 4.561696 6.314274 1.182957 12 6 0 5.485811 7.911156 2.171114 13 6 0 4.938249 7.172814 4.535965 14 6 0 3.537435 6.927719 5.062587 15 6 0 2.418962 8.006988 4.925741 16 6 0 1.062367 7.512941 4.591976 17 6 0 0.117048 8.365527 4.153015 18 6 0 0.347481 9.796658 4.257214 19 6 0 1.635646 10.182255 4.203066 20 6 0 2.660463 9.346059 4.363913 21 6 0 3.072449 7.578964 6.295720 22 6 0 2.291790 6.919469 7.363198 23 6 0 1.000828 5.525843 8.868921 24 6 0 1.320374 6.766160 9.349999 25 6 0 0.952474 7.318233 10.667590 26 6 0 0.308775 6.531204 11.631998 27 6 0 -0.038746 7.064191 12.862920 28 6 0 0.260160 8.402511 13.146003 29 6 0 0.906822 9.198246 12.194244 30 6 0 1.248648 8.654594 10.965030 31 6 0 -0.097633 8.960187 14.422252 32 1 0 4.195845 5.665531 0.400379 33 1 0 6.011855 8.816108 2.438571 34 1 0 0.832116 6.462132 4.717038 35 1 0 -0.482354 10.433293 4.558898 36 1 0 3.700082 8.372168 6.689686 37 1 0 0.433208 4.738956 9.343553 38 1 0 0.080164 5.490979 11.427480 39 1 0 -0.536324 6.451720 13.606220 40 1 0 1.136234 10.233501 12.420450 41 1 0 1.749008 9.261354 10.219900 42 1 0 5.324488 8.148120 4.821082 43 1 0 5.582477 6.391211 4.947632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134895 0.000000 3 F 5.944815 5.280316 0.000000 4 O 2.826524 4.927540 4.195801 0.000000 5 H 3.701288 5.055260 4.279809 0.977941 0.000000 6 N 7.612557 7.013815 3.892660 4.854466 4.166764 7 N 5.593443 5.942326 3.870346 2.772732 1.976611 8 N 5.646321 6.169958 2.860656 2.971592 2.557181 9 N 2.567059 5.629332 5.370471 4.193796 5.144625 10 N 9.353086 11.726864 12.336936 11.738511 12.701727 11 C 6.848447 6.469901 4.318276 4.051442 3.210073 12 C 6.916386 6.805868 2.895557 4.280452 3.815564 13 C 4.689024 6.137259 2.741582 2.421637 2.518324 14 C 3.349414 4.911023 2.961330 1.379282 1.911736 15 C 3.676304 3.695358 2.420386 2.480405 2.912649 16 C 3.535448 2.338432 3.597206 2.803572 3.117902 17 C 4.640594 1.341721 3.985145 4.127915 4.330772 18 C 5.572507 2.407071 3.566861 5.045596 5.289925 19 C 5.773597 3.572272 2.345816 4.840824 5.066498 20 C 5.094728 4.064135 1.349372 3.786447 4.022656 21 C 2.868096 4.864873 3.266471 2.399519 3.204059 22 C 1.743762 5.002218 4.688263 2.898310 3.849894 23 C 1.714104 5.960988 7.070954 4.494008 5.399131 24 C 2.543287 6.134629 6.683535 4.928250 5.885733 25 C 3.989038 7.159385 7.746068 6.384395 7.345335 26 C 4.700848 8.043221 9.080871 7.345676 8.292901 27 C 6.077104 9.127941 10.132350 8.680944 9.635031 28 C 6.764081 9.418912 10.026114 9.153880 10.116793 29 C 6.302157 8.688336 8.843648 8.413746 9.367727 30 C 4.985766 7.541329 7.623063 7.028300 7.981114 31 C 8.197651 10.681023 11.290853 10.584892 11.548047 32 H 7.360792 6.717750 5.275618 4.631317 3.697161 33 H 7.418252 7.314659 2.687882 4.966145 4.656074 34 H 2.936123 2.588819 4.474393 2.435606 2.755863 35 H 6.185927 2.680719 4.498896 6.012699 6.307562 36 H 3.745439 5.610561 3.080376 3.329102 4.065246 37 H 2.444488 6.546527 8.100835 5.261271 6.108600 38 H 4.422119 8.058552 9.409025 7.195832 8.110554 39 H 6.774932 9.894407 11.146034 9.473143 10.414486 40 H 7.129974 9.164994 8.994800 9.036099 9.973190 41 H 4.922921 7.118292 6.701609 6.583909 7.509729 42 H 5.271669 6.514894 2.260440 3.356463 3.553941 43 H 4.716591 6.957903 3.798367 2.586871 2.717399 6 7 8 9 10 6 N 0.000000 7 N 2.250963 0.000000 8 N 2.184951 1.350396 0.000000 9 N 8.183093 6.614713 6.142390 0.000000 10 N 15.681829 14.229957 13.668328 7.617297 0.000000 11 C 1.355203 1.320862 2.088325 7.812659 15.414431 12 C 1.322133 2.198689 1.341040 7.191081 14.596168 13 C 3.609404 2.432114 1.454893 4.900142 12.347580 14 C 4.488298 2.865593 2.438040 3.775605 11.377512 15 C 4.917354 3.695401 3.265291 3.602099 10.981472 16 C 5.557628 4.185602 4.194388 4.011307 11.117096 17 C 6.127690 5.116569 5.115269 4.810115 11.356235 18 C 6.369688 5.772591 5.471333 5.080335 11.223456 19 C 5.583387 5.244915 4.673884 5.042110 11.453242 20 C 4.690076 4.166812 3.464528 4.533677 11.497150 21 C 5.776240 4.323742 3.754440 2.409987 9.955398 22 C 7.085724 5.389746 5.042056 1.300423 8.874951 23 C 9.194646 7.251698 7.177709 2.308150 7.766241 24 C 9.302199 7.562112 7.250004 1.377837 6.863458 25 C 10.629243 8.974510 8.577376 2.459841 5.388399 26 C 11.808547 10.035774 9.744077 3.742499 4.831462 27 C 13.042848 11.337643 10.979446 4.880771 3.508991 28 C 13.214186 11.682664 11.180514 5.072720 2.596001 29 C 12.182168 10.795964 10.189895 4.225576 3.509294 30 C 10.854204 9.421501 8.848549 2.839402 4.832774 31 C 14.575582 13.091321 12.553178 6.477195 1.158007 32 H 2.151685 2.100878 3.128958 8.566371 16.170891 33 H 2.152951 3.226300 2.128887 7.333679 14.511308 34 H 5.897055 4.202843 4.476230 4.100066 11.196671 35 H 7.409043 6.856565 6.551609 5.490618 10.939554 36 H 6.017313 4.869799 4.028288 2.569654 9.721755 37 H 10.054407 8.029104 8.069642 3.351578 7.731213 38 H 11.850259 9.949219 9.793039 4.098201 5.634814 39 H 13.955184 12.178235 11.885069 5.846547 3.488499 40 H 12.501418 11.272614 10.566403 4.859340 3.489091 41 H 10.075189 8.793118 8.119265 2.464833 5.650917 42 H 3.931897 3.305292 2.070071 4.944842 12.131403 43 H 4.146471 2.795796 2.086338 5.124168 12.451026 11 12 13 14 15 11 C 0.000000 12 C 2.092958 0.000000 13 C 3.481601 2.537222 0.000000 14 C 4.059182 3.622697 1.516471 0.000000 15 C 4.633036 4.123435 2.682271 1.560297 0.000000 16 C 5.030260 5.058262 3.891181 2.586488 1.481835 17 C 5.725712 5.740906 4.981285 3.820165 2.454479 18 C 6.271974 5.857420 5.295037 4.365231 2.817958 19 C 5.713502 4.910244 4.480485 3.866210 2.422319 20 C 4.787994 3.853558 3.152920 2.665631 1.472103 21 C 5.473357 4.790307 2.596710 1.470016 1.577051 22 C 6.611665 6.175998 3.880873 2.616201 2.672090 23 C 8.507377 8.406273 6.081966 4.784121 4.869893 24 C 8.798349 8.378441 6.035670 4.829426 4.724468 25 C 10.197680 9.648462 7.314669 6.184705 5.966054 26 C 11.283477 10.872640 8.496904 7.330663 7.183641 27 C 12.575690 12.064526 9.701570 8.582126 8.362296 28 C 12.883261 12.165404 9.875699 8.846308 8.508206 29 C 11.955076 11.094453 8.888420 7.933218 7.519096 30 C 10.589728 9.789750 7.559213 6.561972 6.185632 31 C 14.282476 13.504284 11.238037 10.244412 9.870438 32 H 1.080344 3.137251 4.463870 4.874711 5.396168 33 H 3.152570 1.080367 2.872648 4.071146 4.444048 34 H 5.140171 5.498935 4.171114 2.766754 2.224459 35 H 7.335239 6.905193 6.325677 5.357373 3.799891 36 H 5.941496 4.880457 2.758627 2.181820 2.210458 37 H 9.280160 9.329284 7.023672 5.723075 5.842972 38 H 11.212145 10.989022 8.597822 7.384363 7.353427 39 H 13.429303 13.006065 10.618873 9.477118 9.300715 40 H 12.384481 11.373698 9.272984 8.416181 7.922967 41 H 9.912761 8.976062 6.844003 5.936514 5.481824 42 H 4.144972 2.665428 1.087058 2.177444 2.910833 43 H 3.901370 3.166801 1.093344 2.117369 3.552328 16 17 18 19 20 16 C 0.000000 17 C 1.346558 0.000000 18 C 2.416297 1.453304 0.000000 19 C 2.757741 2.368363 1.345729 0.000000 20 C 2.442591 2.734023 2.358879 1.332421 0.000000 21 C 2.635818 3.734202 4.061912 3.636032 2.650328 22 C 3.089233 4.138341 4.658937 4.589414 3.875560 23 C 4.716419 5.575361 6.319381 6.622339 6.135433 24 C 4.823176 5.569076 6.005572 6.185468 5.771721 25 C 6.079727 6.650899 6.899386 7.103479 6.838541 26 C 7.147980 7.703031 8.065490 8.383304 8.141185 27 C 8.355976 8.807962 9.037352 9.355157 9.204660 28 C 8.637491 8.994203 8.997880 9.221473 9.152969 29 C 7.788384 8.122717 7.979186 8.084453 8.025658 30 C 6.477182 6.911413 6.863761 6.943174 6.785727 31 C 10.003721 10.288680 10.209104 10.436927 10.436770 32 H 5.549873 6.165131 6.837491 6.435514 5.622569 33 H 5.552732 6.155574 6.029434 4.912332 3.901233 34 H 1.082984 2.110061 3.400790 3.840461 3.432869 35 H 3.303893 2.190817 1.088551 2.162305 3.331276 36 H 3.477959 4.390089 4.380186 3.704266 2.727360 37 H 5.537899 6.339848 7.173461 7.582873 7.140230 38 H 7.195636 7.821908 8.367978 8.753271 8.450655 39 H 9.216214 9.667091 9.968633 10.346673 10.198867 40 H 8.288058 8.536893 8.212879 8.232705 8.247340 41 H 5.933124 6.346094 6.148533 6.087955 5.927100 42 H 4.315278 5.254618 5.273161 4.257605 2.956533 43 H 4.670778 5.865173 6.283226 5.523030 4.196429 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889510 2.424042 0.000000 24 C 3.613729 2.216874 1.368186 0.000000 25 C 4.865750 3.587727 2.539726 1.475189 0.000000 26 C 6.100128 4.722896 3.020642 2.507201 1.401373 27 C 7.285097 5.974888 4.404458 3.778445 2.422091 28 C 7.450744 6.306170 5.207421 4.267476 2.792399 29 C 6.488806 5.518149 4.955114 3.765076 2.422232 30 C 5.126957 4.131828 3.774145 2.485891 1.400732 31 C 8.831632 7.726844 6.621240 5.705458 4.230393 32 H 6.299070 7.326570 9.052285 9.464429 10.893416 33 H 5.004820 6.456630 8.791225 8.601169 9.775363 34 H 2.959500 3.056463 4.259488 4.668528 6.013024 35 H 4.878562 5.282701 6.697700 6.297010 7.005601 36 H 1.085498 2.132425 4.487383 3.914017 4.948116 37 H 4.931585 3.482926 1.080120 2.212841 2.945400 38 H 6.296699 4.842548 2.719386 2.734984 2.162687 39 H 8.230270 6.869669 5.065776 4.654205 3.406305 40 H 6.950382 6.155803 5.898621 4.635087 3.406622 41 H 4.470025 3.733602 4.042147 2.677022 2.147233 42 H 2.751395 4.143572 6.477297 6.201115 7.347440 43 H 3.086800 4.116143 6.092362 6.138969 7.417157 26 27 28 29 30 26 C 0.000000 27 C 1.385646 0.000000 28 C 2.407565 1.400208 0.000000 29 C 2.790501 2.428048 1.399004 0.000000 30 C 2.415987 2.790833 2.407758 1.386856 0.000000 31 C 3.721646 2.455562 1.437995 2.455529 3.722666 32 H 11.916709 13.236425 13.617328 12.743351 11.368039 33 H 11.057350 12.179739 12.161503 11.017284 9.768046 34 H 6.935079 8.214393 8.668313 7.962443 6.634590 35 H 8.116706 8.972425 8.855155 7.858349 6.870128 36 H 6.270291 7.334743 7.315601 6.227749 4.936381 37 H 2.909401 4.244456 5.283012 5.313758 4.315826 38 H 1.084508 2.132985 3.385667 3.874935 3.404068 39 H 2.148969 1.084067 2.156797 3.408776 3.874876 40 H 3.874706 3.408941 2.155564 1.084228 2.150309 41 H 3.394408 3.874163 3.393576 2.147392 1.083391 42 H 8.611641 9.726784 9.747638 8.659218 7.390337 43 H 8.515414 9.731538 9.979262 9.069431 7.753325 31 32 33 34 35 31 C 0.000000 32 H 15.030024 0.000000 33 H 13.451959 4.168723 0.000000 34 H 10.064585 5.530171 6.128810 0.000000 35 H 9.980170 7.868315 7.020386 4.186043 0.000000 36 H 8.634870 6.864914 4.859358 3.970492 5.126525 37 H 6.625237 9.746607 9.768483 4.953090 7.493774 38 H 4.586467 11.771417 11.271288 6.821921 8.480585 39 H 2.674091 14.050116 13.159991 8.993903 9.884830 40 H 2.674129 13.217779 11.199044 8.582439 8.028931 41 H 4.600059 10.739644 8.883648 6.241620 6.196722 42 H 11.056279 5.194199 2.568081 4.799457 6.245812 43 H 11.341592 4.809040 3.515662 4.756483 7.298747 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.622066 2.243419 0.000000 39 H 8.335089 4.695092 2.459673 0.000000 40 H 6.548246 6.336526 4.959112 4.301786 0.000000 41 H 4.130345 4.790762 4.296396 4.958220 2.482535 42 H 2.486076 7.483300 8.843519 10.696053 8.924163 43 H 3.240733 6.969149 8.548350 10.602572 9.506591 41 42 43 41 H 0.000000 42 H 6.570433 0.000000 43 H 7.122500 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276229 0.0637683 0.0618820 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2492316382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000002 0.000011 -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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2321 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2164 365. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 -0.000000684 -0.000000522 2 9 0.000000302 0.000001179 0.000000025 3 9 -0.000000206 0.000000867 0.000001541 4 8 0.000000235 -0.000000394 -0.000003202 5 1 -0.000000065 0.000001554 0.000001450 6 7 0.000001706 0.000004015 -0.000003428 7 7 0.000000687 0.000002240 -0.000000354 8 7 -0.000001105 0.000002024 -0.000001342 9 7 0.000000857 -0.000000824 -0.000000733 10 7 -0.000000653 -0.000003934 0.000001200 11 6 -0.000000226 0.000002635 0.000002169 12 6 -0.000000414 -0.000000077 0.000001063 13 6 -0.000000151 0.000000973 0.000000282 14 6 -0.000000576 0.000000608 -0.000000558 15 6 0.000002134 0.000000462 0.000001817 16 6 -0.000000760 0.000002478 -0.000000137 17 6 -0.000000175 0.000000357 0.000000050 18 6 0.000000006 0.000002678 0.000001325 19 6 0.000000840 -0.000000299 0.000000863 20 6 0.000000093 0.000002274 -0.000000731 21 6 -0.000001163 0.000000814 -0.000000496 22 6 0.000000971 0.000000656 -0.000000292 23 6 -0.000000313 -0.000000735 -0.000000531 24 6 -0.000000709 -0.000001949 -0.000000072 25 6 0.000000022 -0.000001657 0.000000272 26 6 0.000000209 -0.000002843 -0.000001881 27 6 -0.000000564 -0.000001648 0.000001383 28 6 -0.000000443 -0.000004229 -0.000000487 29 6 0.000000041 -0.000000936 0.000001569 30 6 -0.000000147 -0.000002641 0.000000115 31 6 0.000000680 -0.000002900 0.000000108 32 1 0.000000019 0.000003488 -0.000000731 33 1 -0.000000078 0.000001918 0.000001011 34 1 0.000000129 0.000001159 -0.000000845 35 1 0.000000544 0.000001039 0.000001476 36 1 -0.000000416 0.000000198 0.000000552 37 1 -0.000000287 -0.000001232 -0.000001900 38 1 -0.000000348 -0.000001732 -0.000000805 39 1 -0.000000254 -0.000002943 -0.000000856 40 1 -0.000000213 -0.000002816 0.000001018 41 1 -0.000000161 -0.000001204 0.000000843 42 1 0.000000130 0.000001066 0.000000181 43 1 -0.000000069 0.000000991 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002639 RMS 0.000000489 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 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 DE= 3.41D-10 DEPred=-1.13D-11 R=-3.02D+01 Trust test=-3.02D+01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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= 1 1 0 1 0 Eigenvalues --- 0.00030 0.00172 0.00190 0.00378 0.00767 Eigenvalues --- 0.00961 0.01023 0.01520 0.01618 0.01737 Eigenvalues --- 0.01821 0.01881 0.01928 0.02016 0.02083 Eigenvalues --- 0.02088 0.02119 0.02130 0.02147 0.02176 Eigenvalues --- 0.02197 0.02206 0.02235 0.02249 0.02366 Eigenvalues --- 0.02443 0.02495 0.02544 0.02624 0.02686 Eigenvalues --- 0.03048 0.03216 0.04290 0.05219 0.05553 Eigenvalues --- 0.05781 0.05931 0.06723 0.06766 0.07410 Eigenvalues --- 0.07599 0.08277 0.09074 0.09216 0.12121 Eigenvalues --- 0.13079 0.13530 0.14484 0.14880 0.15886 Eigenvalues --- 0.15981 0.16005 0.16011 0.16024 0.16052 Eigenvalues --- 0.16182 0.17225 0.18261 0.18999 0.20684 Eigenvalues --- 0.21985 0.22151 0.22870 0.22908 0.23711 Eigenvalues --- 0.23911 0.24071 0.24395 0.24609 0.24932 Eigenvalues --- 0.25567 0.25912 0.27411 0.27546 0.29153 Eigenvalues --- 0.29420 0.29648 0.30809 0.31926 0.32771 Eigenvalues --- 0.33145 0.33910 0.34342 0.34847 0.34971 Eigenvalues --- 0.35050 0.35259 0.35304 0.35403 0.35420 Eigenvalues --- 0.35466 0.35503 0.35591 0.35770 0.35947 Eigenvalues --- 0.36202 0.36797 0.38613 0.40260 0.42315 Eigenvalues --- 0.42582 0.44712 0.45802 0.45987 0.46285 Eigenvalues --- 0.46676 0.47390 0.47695 0.49010 0.50571 Eigenvalues --- 0.51205 0.51792 0.52213 0.52425 0.54275 Eigenvalues --- 0.54486 0.55176 0.56593 0.59070 0.60711 Eigenvalues --- 0.63946 0.68776 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.07283708D-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= 2.99963705D-04 Quartic linear search produced a step of -0.99039. Iteration 1 RMS(Cart)= 0.00009015 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 3.29523 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53549 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84804 -0.00000 -0.00001 -0.00000 -0.00001 1.84803 R6 2.60646 0.00000 0.00000 0.00000 0.00001 2.60647 R7 2.56096 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00001 -0.00000 -0.00001 2.94852 R22 2.77793 0.00000 0.00000 0.00000 0.00001 2.77793 R23 2.80026 0.00000 0.00001 0.00000 0.00001 2.80027 R24 2.78187 0.00000 0.00001 0.00000 0.00001 2.78188 R25 2.98020 0.00000 -0.00001 -0.00000 -0.00002 2.98018 R26 2.54463 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00001 0.00000 0.00001 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00001 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00001 -0.00000 -0.00001 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 0.00000 2.64700 R39 2.61849 0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 -0.00001 0.00000 -0.00001 1.79475 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91210 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 -0.00000 -0.00001 2.27366 A8 1.94953 0.00000 0.00000 -0.00000 0.00000 1.94953 A9 1.99869 0.00000 0.00000 -0.00000 0.00000 1.99870 A10 2.15953 -0.00000 -0.00000 0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 0.00000 2.21688 A14 2.14200 -0.00000 -0.00001 0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88806 -0.00000 -0.00000 -0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 -0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 0.00000 1.97942 A22 2.00622 0.00000 0.00001 -0.00000 0.00000 2.00622 A23 2.00184 0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 -0.00000 0.00001 0.00000 2.11755 A25 2.10819 -0.00000 -0.00000 0.00000 -0.00000 2.10819 A26 2.03240 0.00000 0.00000 0.00000 0.00000 2.03241 A27 2.14727 -0.00000 -0.00000 -0.00001 -0.00001 2.14726 A28 1.94711 -0.00000 -0.00001 -0.00000 -0.00001 1.94711 A29 2.07662 0.00000 0.00000 0.00001 0.00001 2.07662 A30 2.10649 0.00000 0.00001 0.00000 0.00001 2.10650 A31 2.10020 0.00000 0.00001 0.00000 0.00001 2.10021 A32 2.08533 -0.00000 -0.00000 -0.00000 -0.00001 2.08532 A33 2.09756 -0.00000 -0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A35 2.07430 0.00000 0.00001 0.00000 0.00001 2.07431 A36 2.08153 -0.00000 -0.00001 -0.00000 -0.00001 2.08152 A37 2.01646 -0.00000 -0.00001 -0.00001 -0.00002 2.01644 A38 2.06567 0.00000 0.00001 0.00001 0.00001 2.06568 A39 2.18132 0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15503 0.00000 0.00001 0.00001 0.00003 2.15506 A41 2.06099 -0.00000 0.00000 0.00000 0.00000 2.06099 A42 2.12969 0.00000 0.00001 0.00001 0.00001 2.12970 A43 2.08375 -0.00000 -0.00001 -0.00001 -0.00002 2.08374 A44 2.18381 0.00000 -0.00001 0.00000 -0.00000 2.18381 A45 2.03229 -0.00000 0.00000 -0.00001 -0.00000 2.03229 A46 2.12907 0.00000 0.00001 -0.00000 0.00001 2.12908 A47 1.93536 -0.00000 0.00000 0.00000 0.00000 1.93537 A48 1.94913 -0.00000 -0.00001 0.00000 -0.00000 1.94913 A49 1.99289 -0.00000 -0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A52 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A53 2.10042 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A54 2.25062 0.00000 0.00000 -0.00000 0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 0.00000 0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 0.00000 -0.00000 2.07846 A57 2.20815 0.00000 0.00000 -0.00000 -0.00000 2.20815 A58 2.11653 0.00000 0.00000 -0.00000 -0.00000 2.11653 A59 2.08745 -0.00000 -0.00000 0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10659 -0.00000 -0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 0.00000 0.00000 -0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 0.00000 0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 0.00000 0.00000 2.09367 A67 2.09992 0.00000 0.00000 0.00000 0.00001 2.09993 A68 2.09092 -0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09234 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08742 -0.00000 -0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A74 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09888 A76 3.14164 -0.00000 -0.00001 -0.00000 -0.00001 3.14163 A77 3.14161 -0.00000 -0.00001 -0.00000 -0.00001 3.14161 D1 0.00874 0.00000 0.00001 0.00000 0.00001 0.00874 D2 3.13785 0.00000 0.00001 -0.00000 0.00001 3.13785 D3 -0.00945 -0.00000 -0.00000 -0.00000 -0.00001 -0.00945 D4 3.13008 -0.00000 -0.00001 -0.00001 -0.00002 3.13006 D5 -0.89714 0.00000 -0.00001 -0.00001 -0.00002 -0.89716 D6 1.64614 -0.00000 -0.00001 -0.00001 -0.00001 1.64613 D7 2.86576 0.00000 -0.00001 -0.00001 -0.00002 2.86574 D8 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D9 3.13452 -0.00000 -0.00001 0.00000 -0.00001 3.13451 D10 0.00560 0.00000 -0.00000 0.00000 0.00000 0.00560 D11 -3.13098 0.00000 0.00001 -0.00001 -0.00000 -3.13098 D12 -0.00125 -0.00000 -0.00001 0.00000 -0.00000 -0.00125 D13 3.13380 -0.00000 0.00002 -0.00001 0.00001 3.13381 D14 0.00508 0.00000 0.00001 -0.00000 0.00001 0.00508 D15 -3.13624 0.00000 0.00001 -0.00000 0.00001 -3.13623 D16 -0.00293 0.00000 0.00001 -0.00000 0.00000 -0.00292 D17 3.13391 -0.00000 -0.00000 0.00001 0.00000 3.13392 D18 -3.13710 -0.00000 -0.00002 0.00001 -0.00001 -3.13712 D19 -0.00027 -0.00000 -0.00003 0.00002 -0.00001 -0.00028 D20 -0.82930 0.00000 0.00004 0.00001 0.00005 -0.82925 D21 -2.98233 0.00000 0.00004 0.00000 0.00005 -2.98228 D22 1.22385 0.00000 0.00004 0.00001 0.00005 1.22390 D23 2.30421 0.00000 0.00007 -0.00001 0.00007 2.30427 D24 0.15118 0.00000 0.00007 -0.00001 0.00006 0.15125 D25 -1.92582 0.00000 0.00008 -0.00001 0.00007 -1.92576 D26 -0.00540 -0.00000 -0.00001 0.00000 -0.00000 -0.00541 D27 -3.13526 -0.00000 -0.00001 0.00001 -0.00000 -3.13526 D28 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D29 -3.13769 0.00000 0.00001 0.00000 0.00001 -3.13768 D30 1.20670 0.00000 0.00001 0.00000 0.00001 1.20671 D31 -1.29408 0.00000 0.00000 -0.00000 0.00000 -1.29408 D32 -2.59808 0.00000 0.00001 -0.00000 0.00001 -2.59807 D33 -2.96767 0.00000 0.00001 0.00000 0.00001 -2.96766 D34 0.81473 -0.00000 -0.00000 0.00000 -0.00000 0.81473 D35 -0.48926 0.00000 0.00001 -0.00000 0.00001 -0.48926 D36 -0.86529 0.00000 0.00001 0.00000 0.00001 -0.86528 D37 2.91711 -0.00000 -0.00000 0.00000 -0.00000 2.91711 D38 1.61312 0.00000 0.00001 -0.00000 0.00000 1.61312 D39 -0.04033 -0.00000 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-0.00001 -0.00000 1.23356 D58 -2.04692 0.00000 0.00000 -0.00001 -0.00001 -2.04693 D59 -0.20537 0.00000 0.00002 -0.00000 0.00001 -0.20536 D60 -2.55785 0.00000 0.00001 -0.00001 0.00000 -2.55785 D61 2.32218 0.00000 0.00002 0.00001 0.00003 2.32221 D62 -0.03030 0.00000 0.00001 0.00000 0.00001 -0.03029 D63 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00001 -0.00000 0.00001 -0.02242 D66 2.91691 0.00000 0.00001 -0.00000 0.00001 2.91692 D67 -2.83273 0.00000 0.00002 0.00001 0.00002 -2.83270 D68 0.51035 0.00000 0.00003 0.00001 0.00004 0.51039 D69 0.50698 0.00000 0.00002 0.00001 0.00002 0.50700 D70 -2.43313 0.00000 0.00003 0.00001 0.00004 -2.43309 D71 -0.27124 -0.00000 -0.00002 -0.00001 -0.00003 -0.27127 D72 2.65372 -0.00000 -0.00003 -0.00002 -0.00005 2.65367 D73 2.74441 0.00000 0.00001 0.00000 0.00001 2.74442 D74 -0.25261 0.00000 0.00001 0.00001 0.00002 -0.25260 D75 -0.11634 -0.00000 -0.00004 0.00001 -0.00002 -0.11636 D76 3.01208 -0.00000 -0.00003 0.00001 -0.00002 3.01205 D77 1.20297 0.00000 -0.00003 0.00001 -0.00002 1.20295 D78 -1.95180 0.00000 -0.00003 0.00001 -0.00002 -1.95182 D79 -2.73317 0.00000 -0.00002 0.00001 -0.00001 -2.73318 D80 0.39525 0.00000 -0.00002 0.00001 -0.00001 0.39524 D81 0.00872 0.00000 0.00000 0.00000 0.00001 0.00873 D82 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13058 0.00000 0.00001 0.00002 0.00002 -3.13055 D84 0.00439 0.00000 0.00000 0.00001 0.00001 0.00440 D85 -3.04545 -0.00000 0.00000 0.00014 0.00014 -3.04530 D86 0.09736 0.00000 0.00001 0.00014 0.00015 0.09751 D87 0.10305 0.00000 0.00001 0.00015 0.00015 0.10321 D88 -3.03732 0.00000 0.00001 0.00015 0.00016 -3.03717 D89 -3.13471 0.00000 0.00000 0.00001 0.00001 -3.13470 D90 0.01360 0.00000 0.00000 0.00002 0.00002 0.01362 D91 0.00567 -0.00000 -0.00000 0.00001 0.00001 0.00568 D92 -3.12920 -0.00000 -0.00001 0.00002 0.00001 -3.12919 D93 3.13596 -0.00000 -0.00000 -0.00001 -0.00001 3.13595 D94 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 -0.00001 -0.00000 -0.00444 D96 3.13837 0.00000 0.00001 -0.00001 -0.00000 3.13837 D97 -0.00290 -0.00000 -0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13207 0.00000 0.00000 -0.00001 -0.00001 3.13206 D100 -0.00629 0.00000 0.00000 -0.00001 -0.00001 -0.00629 D101 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13721 0.00000 0.00000 -0.00001 -0.00000 3.13720 D104 -0.00255 0.00000 0.00000 -0.00001 -0.00000 -0.00255 D105 0.00238 -0.00000 -0.00000 0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000503 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-2.583392D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636923 5.304886 7.292635 2 9 0 -1.112323 7.928932 3.839633 3 9 0 3.889900 9.619465 3.879518 4 8 0 3.111908 5.625460 4.902898 5 1 0 3.255981 5.387754 3.965296 6 7 0 5.261633 7.451513 0.951905 7 7 0 4.353241 6.048870 2.459972 8 7 0 4.952815 7.085674 3.083762 9 7 0 2.052647 7.543068 8.479018 10 7 0 -0.385731 9.409303 15.450008 11 6 0 4.561674 6.314298 1.182953 12 6 0 5.485888 7.911102 2.171139 13 6 0 4.938237 7.172788 4.535973 14 6 0 3.537416 6.927715 5.062586 15 6 0 2.418964 8.006996 4.925741 16 6 0 1.062359 7.512975 4.591963 17 6 0 0.117055 8.365571 4.152990 18 6 0 0.347513 9.796701 4.257189 19 6 0 1.635687 10.182253 4.203024 20 6 0 2.660496 9.346056 4.363886 21 6 0 3.072432 7.578970 6.295718 22 6 0 2.291771 6.919478 7.363196 23 6 0 1.000787 5.525857 8.868914 24 6 0 1.320364 6.766161 9.350004 25 6 0 0.952476 7.318228 10.667601 26 6 0 0.308920 6.531150 11.632065 27 6 0 -0.038603 7.064136 12.862989 28 6 0 0.260163 8.402499 13.146014 29 6 0 0.906686 9.198284 12.194201 30 6 0 1.248513 8.654632 10.964987 31 6 0 -0.097631 8.960173 14.422262 32 1 0 4.195785 5.665591 0.400363 33 1 0 6.011994 8.816011 2.438618 34 1 0 0.832093 6.462169 4.717019 35 1 0 -0.482296 10.433355 4.558903 36 1 0 3.700076 8.372163 6.689686 37 1 0 0.433136 4.738982 9.343530 38 1 0 0.080430 5.490890 11.427595 39 1 0 -0.536072 6.451628 13.606332 40 1 0 1.135988 10.233571 12.420362 41 1 0 1.748763 9.261431 10.219815 42 1 0 5.324493 8.148086 4.821095 43 1 0 5.582446 6.391173 4.947643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134900 0.000000 3 F 5.944819 5.280315 0.000000 4 O 2.826516 4.927540 4.195791 0.000000 5 H 3.701270 5.055241 4.279789 0.977936 0.000000 6 N 7.612581 7.013859 3.892632 4.854496 4.166805 7 N 5.593436 5.942263 3.870264 2.772737 1.976627 8 N 5.646323 6.169954 2.860615 2.971602 2.557201 9 N 2.567058 5.629371 5.370505 4.193791 5.144616 10 N 9.353079 11.726903 12.336994 11.738504 12.701713 11 C 6.848452 6.469872 4.318203 4.051458 3.210102 12 C 6.916403 6.805923 2.895556 4.280474 3.815596 13 C 4.689020 6.137257 2.741565 2.421639 2.518333 14 C 3.349413 4.911020 2.961320 1.379285 1.911735 15 C 3.676299 3.695364 2.420391 2.480405 2.912642 16 C 3.535451 2.338431 3.597203 2.803578 3.117893 17 C 4.640599 1.341721 3.985147 4.127919 4.330760 18 C 5.572514 2.407080 3.566869 5.045600 5.289915 19 C 5.773595 3.572264 2.345817 4.840807 5.066467 20 C 5.094736 4.064142 1.349370 3.786443 4.022640 21 C 2.868098 4.864875 3.266481 2.399522 3.204057 22 C 1.743764 5.002235 4.688280 2.898305 3.849884 23 C 1.714104 5.961012 7.070974 4.494000 5.399115 24 C 2.543285 6.134671 6.683568 4.928242 5.885719 25 C 3.989036 7.159435 7.746111 6.384388 7.345322 26 C 4.700847 8.043365 9.080919 7.345658 8.292880 27 C 6.077103 9.128072 10.132403 8.680930 9.635013 28 C 6.764075 9.418955 10.026163 9.153871 10.116778 29 C 6.302153 8.688295 8.843694 8.413749 9.367721 30 C 4.985762 7.541277 7.623103 7.028303 7.981108 31 C 8.197645 10.681063 11.290905 10.584883 11.548032 32 H 7.360795 6.717686 5.275529 4.631331 3.697184 33 H 7.418270 7.314755 2.687938 4.966165 4.656103 34 H 2.936129 2.588814 4.474384 2.435609 2.755846 35 H 6.185918 2.680750 4.498897 6.012694 6.307549 36 H 3.745442 5.610566 3.080397 3.329104 4.065245 37 H 2.444487 6.546534 8.100849 5.261261 6.108580 38 H 4.422121 8.058777 9.409074 7.195807 8.110528 39 H 6.774930 9.894589 11.146090 9.473123 10.414464 40 H 7.129969 9.164889 8.994842 9.036106 9.973187 41 H 4.922919 7.118152 6.701643 6.583924 7.509732 42 H 5.271667 6.514898 2.260439 3.356466 3.553950 43 H 4.716583 6.957897 3.798352 2.586866 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184953 1.350395 0.000000 9 N 8.183116 6.614701 6.142391 0.000000 10 N 15.681857 14.229947 13.668334 7.617298 0.000000 11 C 1.355206 1.320861 2.088322 7.812660 15.414433 12 C 1.322136 2.198687 1.341037 7.191101 14.596194 13 C 3.609407 2.432117 1.454895 4.900136 12.347582 14 C 4.488316 2.865578 2.438042 3.775606 11.377517 15 C 4.917387 3.695362 3.265291 3.602110 10.981483 16 C 5.557671 4.185558 4.194390 4.011330 11.117111 17 C 6.127735 5.116511 5.115268 4.810150 11.356266 18 C 6.369724 5.772528 5.471326 5.080372 11.223498 19 C 5.583386 5.244824 4.673851 5.042149 11.453306 20 C 4.690077 4.166738 3.464502 4.533713 11.497200 21 C 5.776260 4.323727 3.754443 2.409989 9.955403 22 C 7.085746 5.389733 5.042057 1.300424 8.874952 23 C 9.194672 7.251691 7.177711 2.308153 7.766233 24 C 9.302224 7.562101 7.250005 1.377839 6.863455 25 C 10.629268 8.974499 8.577378 2.459843 5.388396 26 C 11.808566 10.035756 9.744062 3.742495 4.831459 27 C 13.042871 11.337628 10.979435 4.880769 3.508985 28 C 13.214211 11.682651 11.180515 5.072719 2.596001 29 C 12.182200 10.795960 10.189915 4.225583 3.509295 30 C 10.854236 9.421497 8.848570 2.839410 4.832773 31 C 14.575606 13.091307 12.553181 6.477194 1.158007 32 H 2.151685 2.100877 3.128955 8.566365 16.170884 33 H 2.152954 3.226297 2.128882 7.333705 14.511345 34 H 5.897093 4.202803 4.476230 4.100089 11.196685 35 H 7.409084 6.856503 6.551599 5.490628 10.939569 36 H 6.017324 4.869784 4.028287 2.569655 9.721765 37 H 10.054430 8.029096 8.069644 3.351581 7.731205 38 H 11.850274 9.949196 9.793009 4.098193 5.634809 39 H 13.955202 12.178215 11.885048 5.846542 3.488493 40 H 12.501452 11.272613 10.566434 4.859349 3.489097 41 H 10.075228 8.793123 8.119305 2.464851 5.650916 42 H 3.931895 3.305290 2.070070 4.944838 12.131410 43 H 4.146464 2.795823 2.086341 5.124153 12.451020 11 12 13 14 15 11 C 0.000000 12 C 2.092957 0.000000 13 C 3.481602 2.537218 0.000000 14 C 4.059179 3.622715 1.516470 0.000000 15 C 4.633022 4.123476 2.682267 1.560291 0.000000 16 C 5.030247 5.058311 3.891182 2.586489 1.481837 17 C 5.725686 5.740963 4.981285 3.820165 2.454487 18 C 6.271939 5.857473 5.295034 4.365229 2.817963 19 C 5.713432 4.910268 4.480465 3.866191 2.422309 20 C 4.787940 3.853579 3.152905 2.665623 1.472108 21 C 5.473354 4.790327 2.596711 1.470019 1.577043 22 C 6.611665 6.176016 3.880868 2.616201 2.672090 23 C 8.507382 8.406291 6.081962 4.784122 4.869896 24 C 8.798351 8.378460 6.035663 4.829427 4.724478 25 C 10.197683 9.648482 7.314663 6.184708 5.966066 26 C 11.283478 10.872644 8.496869 7.330655 7.183675 27 C 12.575693 12.064536 9.701542 8.582121 8.362328 28 C 12.883261 12.165425 9.875695 8.846309 8.508216 29 C 11.955078 11.094490 8.888447 7.933231 7.519087 30 C 10.589730 9.789788 7.559242 6.561985 6.185619 31 C 14.282475 13.504306 11.238035 10.244413 9.870447 32 H 1.080343 3.137249 4.463871 4.874703 5.396139 33 H 3.152569 1.080367 2.872636 4.071168 4.444114 34 H 5.140162 5.498975 4.171111 2.766753 2.224458 35 H 7.335210 6.905244 6.325662 5.357358 3.799881 36 H 5.941487 4.880469 2.758627 2.181821 2.210452 37 H 9.280165 9.329300 7.023670 5.723075 5.842969 38 H 11.212147 10.989012 8.597762 7.384345 7.353478 39 H 13.429304 13.006064 10.618829 9.477107 9.300756 40 H 12.384482 11.373745 9.273029 8.416199 7.922942 41 H 9.912766 8.976117 6.844065 5.936541 5.481788 42 H 4.144967 2.665423 1.087058 2.177445 2.910835 43 H 3.901382 3.166779 1.093343 2.117366 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757721 2.368350 1.345726 0.000000 20 C 2.442591 2.734031 2.358889 1.332417 0.000000 21 C 2.635817 3.734204 4.061910 3.636026 2.650332 22 C 3.089244 4.138357 4.658951 4.589426 3.875578 23 C 4.716433 5.575382 6.319404 6.622359 6.135457 24 C 4.823199 5.569112 6.005611 6.185508 5.771758 25 C 6.079752 6.650941 6.899434 7.103532 6.838585 26 C 7.148054 7.703147 8.065612 8.383407 8.141255 27 C 8.356042 8.808067 9.037465 9.355260 9.204730 28 C 8.637509 8.994238 8.997923 9.221532 9.153015 29 C 7.788358 8.122684 7.979156 8.084463 8.025679 30 C 6.477149 6.911371 6.863721 6.943174 6.785742 31 C 10.003736 10.288712 10.209145 10.436987 10.436815 32 H 5.549838 6.165074 6.837425 6.435415 5.622495 33 H 5.552809 6.155670 6.029536 4.912413 3.901300 34 H 1.082984 2.110058 3.400789 3.840440 3.432866 35 H 3.303887 2.190826 1.088550 2.162303 3.331275 36 H 3.477959 4.390093 4.380186 3.704270 2.727369 37 H 5.537901 6.339854 7.173473 7.582884 7.140247 38 H 7.195754 7.822085 8.368157 8.753407 8.450742 39 H 9.216305 9.667234 9.968786 10.346801 10.198949 40 H 8.287997 8.536808 8.212791 8.232677 8.247340 41 H 5.933040 6.345975 6.148408 6.087895 5.927084 42 H 4.315282 5.254625 5.273164 4.257597 2.956527 43 H 4.670775 5.865171 6.283222 5.523011 4.196415 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889515 2.424047 0.000000 24 C 3.613733 2.216876 1.368185 0.000000 25 C 4.865754 3.587729 2.539725 1.475189 0.000000 26 C 6.100125 4.722895 3.020645 2.507200 1.401373 27 C 7.285097 5.974888 4.404460 3.778445 2.422092 28 C 7.450746 6.306168 5.207415 4.267472 2.792395 29 C 6.488817 5.518154 4.955109 3.765077 2.422233 30 C 5.126968 4.131833 3.774139 2.485891 1.400733 31 C 8.831634 7.726842 6.621233 5.705454 4.230389 32 H 6.299059 7.326565 9.052286 9.464426 10.893412 33 H 5.004849 6.456653 8.791247 8.601193 9.775389 34 H 2.959502 3.056476 4.259503 4.668551 6.013049 35 H 4.878538 5.282692 6.697706 6.297026 7.005625 36 H 1.085497 2.132424 4.487388 3.914021 4.948120 37 H 4.931589 3.482931 1.080120 2.212842 2.945402 38 H 6.296691 4.842544 2.719398 2.734984 2.162688 39 H 8.230266 6.869666 5.065778 4.654204 3.406304 40 H 6.950395 6.155808 5.898613 4.635087 3.406622 41 H 4.470046 3.733614 4.042142 2.677026 2.147236 42 H 2.751397 4.143569 6.477296 6.201111 7.347437 43 H 3.086800 4.116133 6.092351 6.138952 7.417140 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400207 0.000000 29 C 2.790506 2.428052 1.399004 0.000000 30 C 2.415989 2.790835 2.407756 1.386856 0.000000 31 C 3.721645 2.455560 1.437994 2.455526 3.722662 32 H 11.916712 13.236427 13.617320 12.743339 11.368027 33 H 11.057355 12.179749 12.161533 11.017336 9.768099 34 H 6.935152 8.214457 8.668330 7.962421 6.634561 35 H 8.116825 8.972533 8.855173 7.858273 6.870041 36 H 6.270277 7.334734 7.315606 6.227775 4.936410 37 H 2.909414 4.244464 5.283007 5.313751 4.315818 38 H 1.084508 2.132986 3.385666 3.874939 3.404070 39 H 2.148968 1.084066 2.156798 3.408780 3.874877 40 H 3.874710 3.408944 2.155566 1.084227 2.150309 41 H 3.394411 3.874164 3.393572 2.147389 1.083391 42 H 8.611606 9.726757 9.747638 8.659251 7.390373 43 H 8.515348 9.731483 9.979249 9.069465 7.753364 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451990 4.168722 0.000000 34 H 10.064600 5.530142 6.128870 0.000000 35 H 9.980185 7.868257 7.020485 4.186041 0.000000 36 H 8.634875 6.864899 4.859377 3.970494 5.126499 37 H 6.625232 9.746607 9.768502 4.953094 7.493768 38 H 4.586465 11.771428 11.271273 6.822039 8.480776 39 H 2.674093 14.050122 13.159988 8.993991 9.884989 40 H 2.674129 13.217760 11.199113 8.582385 8.028779 41 H 4.600054 10.739628 8.883725 6.241547 6.196527 42 H 11.056280 5.194192 2.568069 4.799459 6.245798 43 H 11.341581 4.809059 3.515617 4.756478 7.298730 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.622035 2.243456 0.000000 39 H 8.335070 4.695104 2.459672 0.000000 40 H 6.548285 6.336514 4.959114 4.301790 0.000000 41 H 4.130403 4.790751 4.296399 4.958221 2.482531 42 H 2.486076 7.483300 8.843457 10.696007 8.924219 43 H 3.240733 6.969142 8.548243 10.602490 9.506658 41 42 43 41 H 0.000000 42 H 6.570507 0.000000 43 H 7.122591 1.780252 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276233 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484664662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000005 0.000013 -0.000010 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. B after Tr= -0.000088 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000215 -0.000000322 -0.000001501 2 9 0.000000738 0.000001885 0.000000341 3 9 0.000000599 0.000001792 0.000000574 4 8 0.000000497 0.000001797 0.000000448 5 1 0.000000261 0.000001021 -0.000002308 6 7 0.000000119 0.000002880 0.000000550 7 7 -0.000000112 0.000001847 -0.000000416 8 7 -0.000000357 0.000001656 0.000001130 9 7 -0.000000213 -0.000001220 -0.000000160 10 7 0.000000022 -0.000004011 0.000000184 11 6 0.000000792 0.000003538 -0.000000115 12 6 0.000000372 0.000000730 -0.000001527 13 6 -0.000000242 0.000000864 -0.000000502 14 6 -0.000001117 -0.000000833 -0.000000276 15 6 0.000000887 0.000002103 -0.000000584 16 6 -0.000000141 0.000000800 -0.000000070 17 6 -0.000000543 0.000001098 0.000000267 18 6 0.000000907 0.000000652 0.000000652 19 6 0.000000207 0.000002328 0.000001464 20 6 -0.000001142 0.000000313 0.000001255 21 6 0.000000052 0.000000261 0.000000191 22 6 0.000000110 -0.000000434 0.000000439 23 6 0.000000370 -0.000000385 -0.000001201 24 6 -0.000000115 -0.000000737 -0.000000256 25 6 -0.000000109 -0.000001744 -0.000000084 26 6 0.000000172 -0.000001413 -0.000000906 27 6 0.000000110 -0.000002145 -0.000000593 28 6 -0.000000202 -0.000002775 0.000000479 29 6 -0.000000271 -0.000003111 0.000000584 30 6 -0.000000205 -0.000002267 0.000000360 31 6 -0.000000575 -0.000003113 0.000001727 32 1 0.000000126 0.000002990 -0.000000963 33 1 0.000000003 0.000002218 0.000000606 34 1 -0.000000076 0.000001097 -0.000000634 35 1 0.000000065 0.000001195 0.000001171 36 1 -0.000000187 0.000000299 0.000000793 37 1 -0.000000249 -0.000001079 -0.000001315 38 1 -0.000000234 -0.000002214 -0.000001210 39 1 -0.000000329 -0.000002832 -0.000000365 40 1 -0.000000132 -0.000002464 0.000001419 41 1 0.000000061 -0.000001626 0.000000464 42 1 -0.000000125 0.000000953 0.000000360 43 1 0.000000419 0.000000411 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004011 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001380 RMS 0.000000287 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 23 24 25 26 27 28 29 30 31 43 44 45 46 56 63 66 73 74 75 76 79 85 86 DE= -2.83D-10 DEPred=-2.58D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00007 0.00186 0.00259 0.00454 0.00753 Eigenvalues --- 0.00962 0.01250 0.01522 0.01603 0.01738 Eigenvalues --- 0.01814 0.01876 0.01917 0.02020 0.02090 Eigenvalues --- 0.02101 0.02106 0.02146 0.02151 0.02176 Eigenvalues --- 0.02197 0.02206 0.02237 0.02251 0.02374 Eigenvalues --- 0.02452 0.02498 0.02539 0.02601 0.02679 Eigenvalues --- 0.03051 0.03287 0.04157 0.05262 0.05680 Eigenvalues --- 0.05751 0.05982 0.06624 0.06742 0.07432 Eigenvalues --- 0.07855 0.08258 0.09153 0.10224 0.12328 Eigenvalues --- 0.13019 0.13866 0.14484 0.14852 0.15894 Eigenvalues --- 0.15947 0.15990 0.16008 0.16025 0.16079 Eigenvalues --- 0.16175 0.17137 0.18296 0.19840 0.20747 Eigenvalues --- 0.21967 0.22199 0.22662 0.22974 0.23753 Eigenvalues --- 0.23939 0.24397 0.24702 0.24876 0.24951 Eigenvalues --- 0.25832 0.26292 0.27238 0.27504 0.28956 Eigenvalues --- 0.29536 0.29944 0.30439 0.32026 0.32737 Eigenvalues --- 0.33146 0.33662 0.34371 0.34846 0.34949 Eigenvalues --- 0.35009 0.35253 0.35308 0.35402 0.35434 Eigenvalues --- 0.35474 0.35500 0.35598 0.35799 0.35941 Eigenvalues --- 0.36202 0.36587 0.38485 0.40376 0.42274 Eigenvalues --- 0.42614 0.43091 0.44955 0.45859 0.46071 Eigenvalues --- 0.46753 0.47508 0.47857 0.49168 0.50272 Eigenvalues --- 0.50841 0.51452 0.51811 0.52374 0.53833 Eigenvalues --- 0.54805 0.54859 0.56409 0.59064 0.60694 Eigenvalues --- 0.63889 0.68779 1.29843 Eigenvalue 1 is 7.31D-05 Eigenvector: D87 D88 D85 D86 D75 1 -0.49219 -0.48470 -0.47135 -0.46386 0.08693 D76 D79 D77 D80 D78 1 0.07947 0.07756 0.07636 0.07010 0.06890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.14977138D-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: 0.29206 0.70794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009935 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 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00001 -0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00001 -0.00001 -0.00000 2.94852 R22 2.77793 0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 -0.00001 0.00001 -0.00000 2.78188 R25 2.98018 0.00000 0.00001 -0.00001 0.00001 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 -0.00000 0.00000 -0.00000 0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00001 -0.00000 0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00001 -0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A7 2.27366 0.00000 0.00000 -0.00000 0.00000 2.27367 A8 1.94953 0.00000 -0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92432 0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 -0.00000 0.00000 0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 0.00000 -0.00000 0.00001 0.00000 2.00622 A23 2.00184 0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11755 -0.00000 -0.00000 -0.00000 -0.00001 2.11754 A25 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A26 2.03241 -0.00000 -0.00000 0.00000 0.00000 2.03241 A27 2.14726 0.00000 0.00001 -0.00000 0.00001 2.14727 A28 1.94711 -0.00000 0.00001 -0.00001 -0.00000 1.94711 A29 2.07662 -0.00000 -0.00000 -0.00000 -0.00001 2.07662 A30 2.10650 0.00000 -0.00001 0.00001 -0.00000 2.10650 A31 2.10021 -0.00000 -0.00001 0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 -0.00000 0.00000 2.08532 A33 2.09756 -0.00000 0.00000 -0.00000 0.00000 2.09756 A34 2.10984 0.00000 0.00000 0.00000 0.00000 2.10985 A35 2.07431 -0.00000 -0.00001 0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 0.00000 2.08152 A37 2.01644 0.00000 0.00001 -0.00001 0.00000 2.01644 A38 2.06568 -0.00000 -0.00001 0.00000 -0.00000 2.06568 A39 2.18132 -0.00000 -0.00000 0.00000 -0.00000 2.18132 A40 2.15506 -0.00000 -0.00002 0.00001 -0.00001 2.15505 A41 2.06099 0.00000 -0.00000 0.00000 0.00000 2.06099 A42 2.12970 -0.00000 -0.00001 0.00000 -0.00000 2.12970 A43 2.08374 0.00000 0.00001 -0.00001 0.00000 2.08374 A44 2.18381 -0.00000 0.00000 -0.00001 -0.00000 2.18380 A45 2.03229 0.00000 0.00000 0.00001 0.00001 2.03229 A46 2.12908 0.00000 -0.00001 0.00001 0.00000 2.12908 A47 1.93537 -0.00000 -0.00000 0.00000 -0.00000 1.93537 A48 1.94913 -0.00000 0.00000 -0.00000 -0.00000 1.94913 A49 1.99289 0.00000 0.00000 -0.00000 0.00000 1.99289 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A52 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A53 2.10041 -0.00000 0.00000 -0.00001 -0.00000 2.10041 A54 2.25063 -0.00000 -0.00000 0.00000 0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A57 2.20815 0.00000 0.00000 0.00000 0.00000 2.20815 A58 2.11653 0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10658 0.00000 0.00000 -0.00000 0.00000 2.10659 A62 2.10102 -0.00000 -0.00000 0.00000 0.00000 2.10102 A63 2.07556 0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10237 0.00000 0.00000 -0.00000 0.00000 2.10237 A66 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A72 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 0.00000 -0.00000 2.07822 A75 2.09888 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14163 0.00000 0.00001 -0.00001 0.00000 3.14164 A77 3.14161 0.00000 0.00000 -0.00000 0.00000 3.14161 D1 0.00874 -0.00000 -0.00000 0.00000 -0.00000 0.00874 D2 3.13785 0.00000 -0.00000 0.00000 0.00000 3.13785 D3 -0.00945 0.00000 0.00001 -0.00000 0.00000 -0.00945 D4 3.13006 -0.00000 0.00002 0.00000 0.00002 3.13007 D5 -0.89716 0.00000 0.00002 -0.00002 -0.00000 -0.89717 D6 1.64613 -0.00000 0.00001 -0.00002 -0.00001 1.64612 D7 2.86574 0.00000 0.00001 -0.00002 -0.00000 2.86574 D8 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D9 3.13451 -0.00000 0.00001 -0.00001 -0.00000 3.13451 D10 0.00560 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D11 -3.13098 0.00000 0.00000 0.00001 0.00001 -3.13098 D12 -0.00125 -0.00000 0.00000 -0.00001 -0.00000 -0.00125 D13 3.13381 0.00000 -0.00001 0.00001 0.00001 3.13382 D14 0.00508 -0.00000 -0.00000 0.00000 0.00000 0.00508 D15 -3.13623 0.00000 -0.00001 0.00001 0.00000 -3.13623 D16 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D17 3.13392 -0.00000 -0.00000 -0.00000 -0.00001 3.13391 D18 -3.13712 0.00000 0.00001 -0.00001 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-0.86528 D37 2.91711 -0.00000 0.00000 -0.00000 0.00000 2.91711 D38 1.61312 0.00000 -0.00000 0.00000 0.00000 1.61312 D39 -0.04034 0.00000 0.00001 0.00000 0.00001 -0.04033 D40 -2.56038 0.00000 -0.00001 0.00001 -0.00000 -2.56038 D41 2.45140 -0.00000 0.00000 0.00001 0.00001 2.45141 D42 -0.06864 -0.00000 -0.00002 0.00001 -0.00001 -0.06865 D43 0.07407 0.00000 -0.00001 0.00000 -0.00000 0.07406 D44 2.66883 -0.00000 0.00000 -0.00001 -0.00000 2.66883 D45 -2.39645 0.00000 -0.00001 0.00000 -0.00001 -2.39646 D46 0.19831 0.00000 0.00000 -0.00000 -0.00000 0.19830 D47 -2.87198 -0.00000 -0.00001 -0.00001 -0.00002 -2.87200 D48 0.28458 -0.00000 -0.00000 -0.00001 -0.00001 0.28456 D49 -0.28301 0.00000 0.00001 -0.00002 -0.00000 -0.28302 D50 2.87354 0.00000 0.00002 -0.00002 -0.00000 2.87354 D51 2.29677 0.00000 0.00000 -0.00002 -0.00002 2.29675 D52 -0.82986 0.00000 0.00001 -0.00002 -0.00001 -0.82988 D53 0.06575 -0.00000 0.00001 0.00001 0.00002 0.06576 D54 3.06844 -0.00000 0.00001 0.00001 0.00002 3.06846 D55 -2.48077 0.00000 -0.00001 0.00002 0.00001 -2.48076 D56 0.52193 0.00000 -0.00000 0.00001 0.00001 0.52194 D57 1.23356 0.00000 0.00000 0.00002 0.00002 1.23358 D58 -2.04693 0.00000 0.00001 0.00002 0.00002 -2.04691 D59 -0.20536 -0.00000 -0.00001 0.00002 0.00001 -0.20535 D60 -2.55785 0.00000 -0.00000 0.00001 0.00001 -2.55784 D61 2.32221 -0.00000 -0.00002 0.00001 -0.00001 2.32220 D62 -0.03029 -0.00000 -0.00001 0.00001 -0.00000 -0.03029 D63 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02242 0.00000 -0.00000 0.00000 0.00000 -0.02242 D66 2.91692 0.00000 -0.00001 0.00001 -0.00000 2.91692 D67 -2.83270 -0.00000 -0.00002 0.00001 -0.00000 -2.83271 D68 0.51039 -0.00000 -0.00003 0.00002 -0.00001 0.51038 D69 0.50700 -0.00000 -0.00002 0.00001 -0.00000 0.50700 D70 -2.43309 -0.00000 -0.00003 0.00002 -0.00001 -2.43310 D71 -0.27127 0.00000 0.00002 -0.00002 0.00001 -0.27126 D72 2.65367 0.00000 0.00004 -0.00003 0.00001 2.65368 D73 2.74442 -0.00000 -0.00001 -0.00000 -0.00001 2.74441 D74 -0.25260 -0.00000 -0.00001 0.00000 -0.00001 -0.25261 D75 -0.11636 -0.00000 0.00002 0.00000 0.00002 -0.11634 D76 3.01205 -0.00000 0.00002 0.00000 0.00002 3.01207 D77 1.20295 -0.00000 0.00002 -0.00000 0.00002 1.20296 D78 -1.95182 0.00000 0.00002 0.00000 0.00002 -1.95180 D79 -2.73318 -0.00000 0.00001 0.00001 0.00001 -2.73316 D80 0.39524 -0.00000 0.00001 0.00001 0.00001 0.39526 D81 0.00873 -0.00000 -0.00000 -0.00000 -0.00001 0.00872 D82 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13055 0.00000 -0.00002 -0.00000 -0.00002 -3.13057 D84 0.00440 0.00000 -0.00001 -0.00001 -0.00001 0.00439 D85 -3.04530 -0.00000 -0.00010 -0.00008 -0.00018 -3.04548 D86 0.09751 -0.00000 -0.00010 -0.00007 -0.00017 0.09734 D87 0.10321 -0.00000 -0.00011 -0.00007 -0.00018 0.10302 D88 -3.03717 -0.00000 -0.00011 -0.00007 -0.00018 -3.03735 D89 -3.13470 0.00000 -0.00001 -0.00000 -0.00001 -3.13470 D90 0.01362 -0.00000 -0.00001 -0.00001 -0.00002 0.01360 D91 0.00568 -0.00000 -0.00000 -0.00001 -0.00001 0.00567 D92 -3.12919 -0.00000 -0.00001 -0.00001 -0.00003 -3.12921 D93 3.13595 0.00000 0.00001 -0.00000 0.00001 3.13596 D94 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00441 D95 -0.00444 0.00000 0.00000 0.00001 0.00001 -0.00443 D96 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D97 -0.00290 -0.00000 0.00000 0.00000 0.00001 -0.00290 D98 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 0.00001 0.00001 0.00002 3.13208 D100 -0.00629 -0.00000 0.00001 0.00000 0.00001 -0.00628 D101 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00116 D102 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 0.00001 0.00001 3.13721 D104 -0.00255 0.00000 0.00000 0.00000 0.00001 -0.00254 D105 0.00238 -0.00000 -0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000570 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-6.253015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.637006 5.304856 7.292661 2 9 0 -1.112343 7.928857 3.839693 3 9 0 3.889847 9.619478 3.879488 4 8 0 3.111953 5.625455 4.902906 5 1 0 3.256021 5.387752 3.965301 6 7 0 5.261617 7.451537 0.951888 7 7 0 4.353240 6.048895 2.459967 8 7 0 4.952810 7.085706 3.083749 9 7 0 2.052657 7.543066 8.479014 10 7 0 -0.385759 9.409338 15.449982 11 6 0 4.561667 6.314318 1.182946 12 6 0 5.485875 7.911132 2.171118 13 6 0 4.938243 7.172823 4.535960 14 6 0 3.537432 6.927720 5.062585 15 6 0 2.418960 8.006980 4.925739 16 6 0 1.062359 7.512934 4.591981 17 6 0 0.117033 8.365514 4.153028 18 6 0 0.347468 9.796648 4.257228 19 6 0 1.635633 10.182228 4.203045 20 6 0 2.660458 9.346045 4.363882 21 6 0 3.072445 7.578972 6.295717 22 6 0 2.291803 6.919469 7.363203 23 6 0 1.000860 5.525830 8.868936 24 6 0 1.320393 6.766151 9.350009 25 6 0 0.952485 7.318228 10.667597 26 6 0 0.308760 6.531209 11.631995 27 6 0 -0.038771 7.064203 12.862913 28 6 0 0.260151 8.402518 13.145999 29 6 0 0.906836 9.198246 12.194249 30 6 0 1.248671 8.654586 10.965040 31 6 0 -0.097652 8.960200 14.422242 32 1 0 4.195778 5.665607 0.400360 33 1 0 6.011971 8.816049 2.438590 34 1 0 0.832115 6.462123 4.717038 35 1 0 -0.482350 10.433285 4.558953 36 1 0 3.700072 8.372181 6.689681 37 1 0 0.433248 4.738935 9.343565 38 1 0 0.080130 5.490989 11.427474 39 1 0 -0.536373 6.451741 13.606204 40 1 0 1.136256 10.233497 12.420455 41 1 0 1.749045 9.261342 10.219916 42 1 0 5.324476 8.148133 4.821075 43 1 0 5.582477 6.391225 4.947626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134910 0.000000 3 F 5.944830 5.280311 0.000000 4 O 2.826514 4.927551 4.195798 0.000000 5 H 3.701271 5.055254 4.279790 0.977937 0.000000 6 N 7.612584 7.013887 3.892629 4.854499 4.166806 7 N 5.593430 5.942264 3.870250 2.772732 1.976620 8 N 5.646319 6.169962 2.860610 2.971601 2.557200 9 N 2.567058 5.629331 5.370512 4.193792 5.144616 10 N 9.353087 11.726831 12.336989 11.738508 12.701717 11 C 6.848451 6.469886 4.318189 4.051457 3.210099 12 C 6.916406 6.805949 2.895562 4.280477 3.815597 13 C 4.689016 6.137261 2.741571 2.421638 2.518333 14 C 3.349410 4.911023 2.961330 1.379284 1.911734 15 C 3.676310 3.695363 2.420392 2.480407 2.912640 16 C 3.535464 2.338431 3.597202 2.803584 3.117896 17 C 4.640608 1.341720 3.985144 4.127927 4.330768 18 C 5.572518 2.407078 3.566865 5.045604 5.289921 19 C 5.773603 3.572265 2.345816 4.840816 5.066476 20 C 5.094744 4.064138 1.349370 3.786447 4.022642 21 C 2.868098 4.864867 3.266493 2.399523 3.204057 22 C 1.743764 5.002219 4.688290 2.898306 3.849884 23 C 1.714104 5.960995 7.070982 4.493999 5.399116 24 C 2.543287 6.134629 6.683574 4.928245 5.885722 25 C 3.989038 7.159376 7.746113 6.384391 7.345324 26 C 4.700850 8.043191 9.080911 7.345673 8.292891 27 C 6.077108 9.127907 10.132393 8.680943 9.635022 28 C 6.764082 9.418887 10.026161 9.153875 10.116781 29 C 6.302158 8.688328 8.843700 8.413742 9.367717 30 C 4.985766 7.541329 7.623114 7.028294 7.981103 31 C 8.197652 10.680993 11.290901 10.584888 11.548036 32 H 7.360793 6.717697 5.275511 4.631329 3.697181 33 H 7.418275 7.314783 2.687954 4.966170 4.656106 34 H 2.936146 2.588815 4.474383 2.435614 2.755848 35 H 6.185921 2.680743 4.498896 6.012698 6.307554 36 H 3.745439 5.610554 3.080414 3.329107 4.065249 37 H 2.444484 6.546531 8.100859 5.261257 6.108579 38 H 4.422125 8.058512 9.409063 7.195834 8.110547 39 H 6.774935 9.894360 11.146075 9.473143 10.414478 40 H 7.129974 9.164990 8.994854 9.036093 9.973178 41 H 4.922921 7.118308 6.701666 6.583904 7.509720 42 H 5.271660 6.514893 2.260443 3.356465 3.553949 43 H 4.716580 6.957905 3.798359 2.586869 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142389 0.000000 10 N 15.681854 14.229939 13.668331 7.617298 0.000000 11 C 1.355206 1.320861 2.088321 7.812654 15.414425 12 C 1.322135 2.198687 1.341038 7.191107 14.596196 13 C 3.609407 2.432117 1.454894 4.900139 12.347585 14 C 4.488321 2.865571 2.438041 3.775605 11.377516 15 C 4.917388 3.695344 3.265282 3.602105 10.981473 16 C 5.557680 4.185545 4.194388 4.011312 11.117085 17 C 6.127756 5.116506 5.115272 4.810116 11.356211 18 C 6.369747 5.772522 5.471328 5.080332 11.223429 19 C 5.583408 5.244822 4.673856 5.042122 11.453252 20 C 4.690084 4.166726 3.464499 4.533703 11.497176 21 C 5.776263 4.323719 3.754440 2.409988 9.955399 22 C 7.085749 5.389726 5.042054 1.300423 8.874952 23 C 9.194674 7.251684 7.177708 2.308151 7.766242 24 C 9.302227 7.562096 7.250005 1.377839 6.863458 25 C 10.629270 8.974493 8.577378 2.459842 5.388399 26 C 11.808576 10.035763 9.744083 3.742502 4.831460 27 C 13.042877 11.337632 10.979453 4.880774 3.508986 28 C 13.214210 11.682645 11.180514 5.072719 2.596002 29 C 12.182191 10.795941 10.189893 4.225576 3.509296 30 C 10.854228 9.421478 8.848546 2.839400 4.832775 31 C 14.575604 13.091301 12.553179 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566357 16.170872 33 H 2.152953 3.226296 2.128882 7.333715 14.511349 34 H 5.897098 4.202790 4.476227 4.100076 11.196668 35 H 7.409109 6.856497 6.551601 5.490584 10.939484 36 H 6.017331 4.869781 4.028289 2.569654 9.721758 37 H 10.054431 8.029087 8.069638 3.351580 7.731221 38 H 11.850293 9.949217 9.793052 4.098207 5.634809 39 H 13.955214 12.178227 11.885079 5.846550 3.488493 40 H 12.501437 11.272587 10.566397 4.859338 3.489097 41 H 10.075212 8.793092 8.119260 2.464831 5.650918 42 H 3.931895 3.305288 2.070069 4.944838 12.131409 43 H 4.146460 2.795829 2.086341 5.124165 12.451037 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622721 1.516470 0.000000 15 C 4.633012 4.123480 2.682262 1.560291 0.000000 16 C 5.030244 5.058323 3.891181 2.586489 1.481838 17 C 5.725694 5.740984 4.981287 3.820167 2.454486 18 C 6.271946 5.857496 5.295032 4.365228 2.817960 19 C 5.713440 4.910292 4.480467 3.866196 2.422311 20 C 4.787935 3.853592 3.152905 2.665627 1.472107 21 C 5.473350 4.790333 2.596710 1.470019 1.577046 22 C 6.611661 6.176021 3.880868 2.616200 2.672093 23 C 8.507379 8.406294 6.081961 4.784119 4.869899 24 C 8.798348 8.378466 6.035668 4.829427 4.724476 25 C 10.197678 9.648488 7.314669 6.184707 5.966059 26 C 11.283478 10.872667 8.496910 7.330668 7.183642 27 C 12.575691 12.064555 9.701578 8.582131 8.362297 28 C 12.883255 12.165429 9.875700 8.846309 8.508206 29 C 11.955067 11.094476 8.888417 7.933218 7.519100 30 C 10.589720 9.789774 7.559208 6.561971 6.185638 31 C 14.282468 13.504309 11.238039 10.244412 9.870437 32 H 1.080343 3.137247 4.463871 4.874699 5.396125 33 H 3.152567 1.080367 2.872637 4.071176 4.444122 34 H 5.140156 5.498983 4.171111 2.766753 2.224459 35 H 7.335217 6.905268 6.325660 5.357357 3.799880 36 H 5.941488 4.880478 2.758630 2.181825 2.210455 37 H 9.280160 9.329301 7.023664 5.723070 5.842975 38 H 11.212155 10.989054 8.597837 7.384372 7.353428 39 H 13.429306 13.006094 10.618885 9.477124 9.300712 40 H 12.384467 11.373719 9.272977 8.416179 7.922971 41 H 9.912751 8.976086 6.843994 5.936513 5.481835 42 H 4.144965 2.665425 1.087058 2.177444 2.910825 43 H 3.901383 3.166772 1.093344 2.117369 3.552320 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757725 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358886 1.332417 0.000000 21 C 2.635816 3.734197 4.061900 3.636021 2.650334 22 C 3.089240 4.138344 4.658935 4.589418 3.875578 23 C 4.716429 5.575369 6.319387 6.622350 6.135456 24 C 4.823183 5.569079 6.005573 6.185482 5.771749 25 C 6.079728 6.650894 6.899379 7.103493 6.838569 26 C 7.147971 7.703011 8.065468 8.383307 8.141207 27 C 8.355966 8.807938 9.037325 9.355160 9.204682 28 C 8.637483 8.994185 8.997859 9.221483 9.152993 29 C 7.788385 8.122712 7.979177 8.084473 8.025688 30 C 6.477188 6.911416 6.863760 6.943198 6.785760 31 C 10.003711 10.288658 10.209078 10.436935 10.436793 32 H 5.549830 6.165077 6.837428 6.435419 5.622485 33 H 5.552824 6.155694 6.029562 4.912441 3.901318 34 H 1.082984 2.110059 3.400789 3.840445 3.432865 35 H 3.303887 2.190824 1.088550 2.162303 3.331274 36 H 3.477957 4.390083 4.380170 3.704259 2.727370 37 H 5.537906 6.339853 7.173468 7.582883 7.140250 38 H 7.195624 7.821881 8.367951 8.753268 8.450674 39 H 9.216197 9.667058 9.968597 10.346669 10.198884 40 H 8.288060 8.536892 8.212874 8.232729 8.247371 41 H 5.933138 6.346109 6.148546 6.087991 5.927140 42 H 4.315275 5.254618 5.273153 4.257589 2.956520 43 H 4.670779 5.865175 6.283221 5.523013 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613733 2.216877 1.368185 0.000000 25 C 4.865753 3.587729 2.539727 1.475189 0.000000 26 C 6.100133 4.722901 3.020643 2.507201 1.401372 27 C 7.285102 5.974892 4.404462 3.778447 2.422092 28 C 7.450744 6.306170 5.207423 4.267476 2.792398 29 C 6.488805 5.518148 4.955117 3.765078 2.422234 30 C 5.126956 4.131826 3.774146 2.485891 1.400733 31 C 8.831631 7.726844 6.621242 5.705458 4.230392 32 H 6.299054 7.326559 9.052282 9.464420 10.893404 33 H 5.004857 6.456661 8.791252 8.601203 9.775398 34 H 2.959503 3.056475 4.259504 4.668540 6.013032 35 H 4.878527 5.282674 6.697685 6.296981 7.005560 36 H 1.085497 2.132423 4.487384 3.914020 4.948118 37 H 4.931587 3.482928 1.080120 2.212843 2.945407 38 H 6.296710 4.842557 2.719389 2.734987 2.162688 39 H 8.230276 6.869674 5.065778 4.654206 3.406305 40 H 6.950378 6.155800 5.898623 4.635087 3.406623 41 H 4.470022 3.733600 4.042150 2.677024 2.147235 42 H 2.751392 4.143565 6.477291 6.201113 7.347439 43 H 3.086802 4.116137 6.092355 6.138966 7.417157 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916702 13.236416 13.617310 12.743331 11.368021 33 H 11.057386 12.179776 12.161539 11.017320 9.768082 34 H 6.935078 8.214392 8.668313 7.962451 6.634602 35 H 8.116648 8.972360 8.855094 7.858302 6.870091 36 H 6.270299 7.334750 7.315601 6.227746 4.936377 37 H 2.909408 4.244466 5.283021 5.313769 4.315834 38 H 1.084508 2.132985 3.385666 3.874937 3.404069 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147390 1.083391 42 H 8.611648 9.726792 9.747639 8.659213 7.390331 43 H 8.515425 9.731551 9.979267 9.069428 7.753318 31 32 33 34 35 31 C 0.000000 32 H 15.030005 0.000000 33 H 13.451995 4.168720 0.000000 34 H 10.064583 5.530133 6.128882 0.000000 35 H 9.980102 7.868261 7.020513 4.186041 0.000000 36 H 8.634870 6.864898 4.859389 3.970494 5.126481 37 H 6.625247 9.746602 9.768504 4.953102 7.493761 38 H 4.586465 11.771419 11.271326 6.821916 8.480523 39 H 2.674091 14.050109 13.160029 8.993895 9.884755 40 H 2.674129 13.217753 11.199079 8.582448 8.028887 41 H 4.600056 10.739623 8.883685 6.241639 6.196699 42 H 11.056280 5.194190 2.568072 4.799454 6.245788 43 H 11.341598 4.809063 3.515607 4.756483 7.298729 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622080 2.243426 0.000000 39 H 8.335098 4.695100 2.459671 0.000000 40 H 6.548238 6.336537 4.959113 4.301787 0.000000 41 H 4.130336 4.790770 4.296398 4.958219 2.482533 42 H 2.486076 7.483292 8.843534 10.696065 8.924154 43 H 3.240739 6.969139 8.548373 10.602592 9.506582 41 42 43 41 H 0.000000 42 H 6.570421 0.000000 43 H 7.122486 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276236 0.0637682 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2491336015 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000146 -0.000106 0.000072 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2026 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000000080 -0.000001128 2 9 0.000000032 0.000001545 0.000000040 3 9 0.000000252 0.000001376 0.000000942 4 8 0.000000039 0.000001190 -0.000000532 5 1 0.000000048 0.000001251 -0.000001303 6 7 0.000000040 0.000002468 0.000000227 7 7 0.000000104 0.000002026 -0.000000645 8 7 0.000000161 0.000001575 0.000000007 9 7 -0.000000046 -0.000000760 0.000000031 10 7 -0.000000135 -0.000003870 0.000000653 11 6 0.000000195 0.000002721 -0.000000736 12 6 0.000000179 0.000002023 0.000000110 13 6 -0.000000098 0.000000940 -0.000000120 14 6 0.000000175 0.000000637 -0.000000338 15 6 0.000000037 0.000000956 0.000000168 16 6 0.000000113 0.000000981 -0.000000020 17 6 0.000000201 0.000001482 0.000000426 18 6 0.000000170 0.000001194 0.000000813 19 6 0.000000005 0.000001423 0.000001252 20 6 0.000000161 0.000000979 0.000001053 21 6 -0.000000099 0.000000216 -0.000000101 22 6 -0.000000131 -0.000000263 -0.000000181 23 6 -0.000000146 -0.000001011 -0.000001140 24 6 0.000000010 -0.000000886 -0.000000457 25 6 -0.000000148 -0.000001635 -0.000000174 26 6 -0.000000264 -0.000002060 -0.000000383 27 6 -0.000000181 -0.000002604 -0.000000448 28 6 -0.000000138 -0.000002725 0.000000398 29 6 -0.000000165 -0.000002565 0.000000723 30 6 -0.000000044 -0.000001860 0.000000457 31 6 -0.000000236 -0.000003385 0.000000662 32 1 0.000000136 0.000002880 -0.000000856 33 1 0.000000189 0.000001956 0.000000648 34 1 -0.000000006 0.000001066 -0.000000517 35 1 0.000000172 0.000001188 0.000001195 36 1 0.000000071 0.000000034 0.000000409 37 1 -0.000000189 -0.000001051 -0.000001356 38 1 -0.000000170 -0.000002008 -0.000001005 39 1 -0.000000203 -0.000002990 -0.000000566 40 1 -0.000000076 -0.000002466 0.000001190 41 1 -0.000000017 -0.000001504 0.000000675 42 1 0.000000053 0.000000870 0.000000368 43 1 0.000000081 0.000000746 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003870 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000066 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 87 DE= -2.82D-11 DEPred=-6.25D-11 R= 4.51D-01 Trust test= 4.51D-01 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00015 0.00197 0.00259 0.00460 0.00739 Eigenvalues --- 0.00930 0.01228 0.01515 0.01584 0.01740 Eigenvalues --- 0.01800 0.01857 0.01926 0.01998 0.02092 Eigenvalues --- 0.02099 0.02109 0.02146 0.02163 0.02175 Eigenvalues --- 0.02196 0.02206 0.02234 0.02250 0.02372 Eigenvalues --- 0.02471 0.02500 0.02539 0.02604 0.02678 Eigenvalues --- 0.03019 0.03352 0.04338 0.05234 0.05620 Eigenvalues --- 0.05705 0.05961 0.06689 0.06747 0.07430 Eigenvalues --- 0.07832 0.08037 0.09117 0.10120 0.12179 Eigenvalues --- 0.12964 0.13312 0.14526 0.14937 0.15862 Eigenvalues --- 0.15975 0.16000 0.16021 0.16025 0.16060 Eigenvalues --- 0.16186 0.17093 0.18216 0.20149 0.20631 Eigenvalues --- 0.21900 0.21986 0.22679 0.22906 0.23664 Eigenvalues --- 0.23929 0.24361 0.24709 0.24813 0.24975 Eigenvalues --- 0.25801 0.26841 0.27300 0.27925 0.28621 Eigenvalues --- 0.29314 0.29558 0.30421 0.31976 0.32637 Eigenvalues --- 0.33166 0.33363 0.34336 0.34774 0.34927 Eigenvalues --- 0.35031 0.35266 0.35300 0.35408 0.35442 Eigenvalues --- 0.35474 0.35502 0.35594 0.35826 0.35946 Eigenvalues --- 0.36201 0.36498 0.38472 0.40294 0.42252 Eigenvalues --- 0.42665 0.43585 0.45395 0.45747 0.45917 Eigenvalues --- 0.46531 0.47151 0.47896 0.49056 0.50292 Eigenvalues --- 0.51144 0.51416 0.51782 0.52283 0.54040 Eigenvalues --- 0.54623 0.54946 0.56490 0.59161 0.60638 Eigenvalues --- 0.63921 0.68746 1.29797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.67891296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33582 0.66418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 -0.00000 -0.00000 0.00000 0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51790 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 0.00000 2.58550 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A7 2.27367 0.00000 -0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 -0.00000 0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 -0.00000 0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 -0.00000 -0.00000 0.00000 -0.00000 2.00622 A23 2.00184 0.00000 -0.00000 0.00000 0.00000 2.00184 A24 2.11754 0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A26 2.03241 0.00000 -0.00000 -0.00000 -0.00000 2.03241 A27 2.14727 -0.00000 -0.00000 0.00000 -0.00000 2.14727 A28 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.07662 -0.00000 0.00000 -0.00000 0.00000 2.07662 A30 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 0.00000 -0.00000 0.00000 0.00000 2.08532 A33 2.09756 0.00000 -0.00000 0.00000 -0.00000 2.09756 A34 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10984 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 -0.00000 0.00000 0.00000 2.08152 A37 2.01644 0.00000 -0.00000 0.00000 0.00000 2.01644 A38 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 A39 2.18132 -0.00000 0.00000 -0.00000 -0.00000 2.18132 A40 2.15505 -0.00000 0.00000 -0.00001 -0.00000 2.15505 A41 2.06099 0.00000 -0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 -0.00000 0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 0.00000 -0.00000 0.00000 0.00000 2.08374 A44 2.18380 0.00000 0.00000 0.00000 0.00000 2.18381 A45 2.03229 -0.00000 -0.00000 0.00000 -0.00000 2.03229 A46 2.12908 -0.00000 -0.00000 0.00000 0.00000 2.12908 A47 1.93537 0.00000 0.00000 -0.00000 0.00000 1.93537 A48 1.94913 -0.00000 0.00000 -0.00000 -0.00000 1.94913 A49 1.99289 0.00000 -0.00000 0.00000 0.00000 1.99289 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A52 1.93214 -0.00000 -0.00000 0.00000 -0.00000 1.93214 A53 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A54 2.25063 -0.00000 -0.00000 -0.00000 -0.00000 2.25063 A55 1.99656 -0.00000 0.00000 -0.00000 0.00000 1.99656 A56 2.07846 -0.00000 0.00000 -0.00000 0.00000 2.07846 A57 2.20815 0.00000 -0.00000 0.00000 -0.00000 2.20815 A58 2.11653 0.00000 -0.00000 0.00000 -0.00000 2.11653 A59 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 0.00000 -0.00000 0.00000 2.07921 A61 2.10659 0.00000 -0.00000 0.00000 -0.00000 2.10659 A62 2.10102 0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07556 -0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 0.00000 -0.00000 0.00000 -0.00000 2.08714 A65 2.10237 -0.00000 -0.00000 0.00000 0.00000 2.10237 A66 2.09366 -0.00000 0.00000 -0.00000 0.00000 2.09366 A67 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A68 2.09092 0.00000 -0.00000 0.00000 -0.00000 2.09092 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08741 0.00000 -0.00000 0.00000 0.00000 2.08741 A71 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 0.00000 -0.00000 0.00000 2.07822 A75 2.09889 0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14164 0.00000 -0.00000 0.00000 0.00000 3.14164 A77 3.14161 0.00000 -0.00000 0.00000 0.00000 3.14161 D1 0.00874 -0.00000 0.00000 -0.00000 0.00000 0.00874 D2 3.13785 -0.00000 -0.00000 0.00000 0.00000 3.13785 D3 -0.00945 0.00000 -0.00000 0.00000 -0.00000 -0.00945 D4 3.13007 0.00000 -0.00001 0.00000 -0.00001 3.13006 D5 -0.89717 -0.00000 0.00000 -0.00000 0.00000 -0.89717 D6 1.64612 0.00000 0.00001 -0.00000 0.00000 1.64613 D7 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 D8 -0.00680 0.00000 -0.00000 0.00000 -0.00000 -0.00680 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00560 -0.00000 0.00000 -0.00000 0.00000 0.00560 D11 -3.13098 0.00000 -0.00000 0.00000 -0.00000 -3.13098 D12 -0.00125 -0.00000 0.00000 -0.00000 0.00000 -0.00125 D13 3.13382 -0.00000 -0.00000 0.00000 0.00000 3.13382 D14 0.00508 -0.00000 -0.00000 -0.00000 -0.00000 0.00508 D15 -3.13623 -0.00000 -0.00000 0.00000 -0.00000 -3.13623 D16 -0.00292 0.00000 -0.00000 0.00000 -0.00000 -0.00292 D17 3.13391 -0.00000 0.00000 -0.00000 0.00000 3.13391 D18 -3.13712 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.86528 D37 2.91711 -0.00000 -0.00000 -0.00000 -0.00000 2.91711 D38 1.61312 -0.00000 -0.00000 0.00000 -0.00000 1.61312 D39 -0.04033 0.00000 -0.00001 0.00000 -0.00000 -0.04033 D40 -2.56038 -0.00000 0.00000 -0.00000 0.00000 -2.56038 D41 2.45141 0.00000 -0.00000 0.00000 -0.00000 2.45141 D42 -0.06865 -0.00000 0.00000 -0.00000 0.00000 -0.06865 D43 0.07406 -0.00000 0.00000 -0.00000 0.00000 0.07407 D44 2.66883 -0.00000 0.00000 -0.00000 -0.00000 2.66882 D45 -2.39646 -0.00000 0.00000 -0.00000 0.00000 -2.39646 D46 0.19830 -0.00000 0.00000 -0.00000 -0.00000 0.19830 D47 -2.87200 0.00000 0.00001 -0.00001 0.00001 -2.87199 D48 0.28456 0.00000 0.00001 -0.00000 0.00001 0.28457 D49 -0.28302 0.00000 0.00000 0.00000 0.00000 -0.28301 D50 2.87354 0.00000 0.00000 0.00000 0.00000 2.87355 D51 2.29675 -0.00000 0.00001 -0.00000 0.00001 2.29676 D52 -0.82988 -0.00000 0.00001 -0.00000 0.00001 -0.82987 D53 0.06576 0.00000 -0.00001 0.00001 -0.00001 0.06576 D54 3.06846 -0.00000 -0.00001 0.00001 -0.00001 3.06846 D55 -2.48076 -0.00000 -0.00000 -0.00000 -0.00000 -2.48076 D56 0.52194 -0.00000 -0.00001 0.00000 -0.00000 0.52194 D57 1.23358 0.00000 -0.00001 0.00001 -0.00001 1.23357 D58 -2.04691 -0.00000 -0.00001 0.00001 -0.00001 -2.04691 D59 -0.20535 -0.00000 -0.00000 -0.00000 -0.00001 -0.20536 D60 -2.55784 -0.00000 -0.00001 0.00000 -0.00000 -2.55785 D61 2.32220 -0.00000 0.00000 -0.00001 -0.00000 2.32220 D62 -0.03029 -0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D64 -0.20960 0.00000 -0.00000 0.00000 -0.00000 -0.20960 D65 -0.02242 -0.00000 -0.00000 0.00000 0.00000 -0.02242 D66 2.91692 0.00000 0.00000 0.00000 0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 -0.00001 -0.00000 -2.83271 D68 0.51038 0.00000 0.00001 -0.00001 -0.00000 0.51038 D69 0.50700 -0.00000 0.00000 -0.00001 -0.00000 0.50699 D70 -2.43310 -0.00000 0.00000 -0.00001 -0.00000 -2.43310 D71 -0.27126 0.00000 -0.00000 0.00001 0.00000 -0.27126 D72 2.65368 0.00000 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-0.00000 0.00001 0.01362 D91 0.00567 -0.00000 0.00001 -0.00000 0.00001 0.00568 D92 -3.12921 0.00000 0.00002 -0.00000 0.00002 -3.12919 D93 3.13596 0.00000 -0.00000 0.00000 -0.00000 3.13596 D94 -0.00441 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00443 -0.00000 -0.00001 0.00000 -0.00001 -0.00444 D96 3.13838 0.00000 -0.00001 0.00000 -0.00001 3.13837 D97 -0.00290 0.00000 -0.00000 0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13208 -0.00000 -0.00001 -0.00000 -0.00001 3.13207 D100 -0.00628 -0.00000 -0.00001 -0.00000 -0.00001 -0.00629 D101 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 -0.00001 0.00000 -0.00001 3.13721 D104 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 0.00000 0.00238 D106 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.124929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636938 5.304875 7.292640 2 9 0 -1.112333 7.928903 3.839653 3 9 0 3.889875 9.619472 3.879509 4 8 0 3.111925 5.625454 4.902898 5 1 0 3.255999 5.387752 3.965294 6 7 0 5.261643 7.451524 0.951904 7 7 0 4.353240 6.048885 2.459970 8 7 0 4.952814 7.085689 3.083761 9 7 0 2.052648 7.543063 8.479015 10 7 0 -0.385724 9.409321 15.450002 11 6 0 4.561681 6.314311 1.182951 12 6 0 5.485895 7.911113 2.171137 13 6 0 4.938236 7.172802 4.535972 14 6 0 3.537419 6.927713 5.062585 15 6 0 2.418960 8.006987 4.925736 16 6 0 1.062357 7.512956 4.591965 17 6 0 0.117044 8.365547 4.153002 18 6 0 0.347493 9.796678 4.257202 19 6 0 1.635664 10.182247 4.203037 20 6 0 2.660477 9.346051 4.363886 21 6 0 3.072431 7.578966 6.295716 22 6 0 2.291775 6.919471 7.363196 23 6 0 1.000801 5.525848 8.868918 24 6 0 1.320369 6.766156 9.350004 25 6 0 0.952478 7.318227 10.667599 26 6 0 0.308864 6.531173 11.632042 27 6 0 -0.038658 7.064163 12.862965 28 6 0 0.260166 8.402508 13.146010 29 6 0 0.906745 9.198270 12.194216 30 6 0 1.248570 8.654615 10.965003 31 6 0 -0.097627 8.960186 14.422258 32 1 0 4.195794 5.665605 0.400361 33 1 0 6.011997 8.816024 2.438616 34 1 0 0.832099 6.462148 4.717019 35 1 0 -0.482323 10.433324 4.558913 36 1 0 3.700067 8.372166 6.689686 37 1 0 0.433161 4.738968 9.343538 38 1 0 0.080323 5.490926 11.427555 39 1 0 -0.536173 6.451673 13.606291 40 1 0 1.136090 10.233545 12.420393 41 1 0 1.748863 9.261396 10.219846 42 1 0 5.324477 8.148106 4.821093 43 1 0 5.582459 6.391196 4.947641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134893 0.000000 3 F 5.944825 5.280312 0.000000 4 O 2.826521 4.927547 4.195797 0.000000 5 H 3.701278 5.055251 4.279792 0.977938 0.000000 6 N 7.612590 7.013883 3.892637 4.854500 4.166807 7 N 5.593438 5.942263 3.870257 2.772734 1.976622 8 N 5.646326 6.169959 2.860614 2.971602 2.557200 9 N 2.567058 5.629356 5.370506 4.193793 5.144619 10 N 9.353085 11.726883 12.336986 11.738509 12.701720 11 C 6.848458 6.469885 4.318198 4.051459 3.210101 12 C 6.916411 6.805944 2.895567 4.280478 3.815598 13 C 4.689023 6.137258 2.741570 2.421638 2.518333 14 C 3.349414 4.911022 2.961329 1.379283 1.911734 15 C 3.676303 3.695362 2.420391 2.480408 2.912641 16 C 3.535450 2.338431 3.597203 2.803582 3.117896 17 C 4.640594 1.341720 3.985145 4.127925 4.330766 18 C 5.572508 2.407077 3.566864 5.045603 5.289919 19 C 5.773595 3.572267 2.345816 4.840817 5.066477 20 C 5.094736 4.064138 1.349370 3.786447 4.022643 21 C 2.868099 4.864869 3.266487 2.399523 3.204058 22 C 1.743763 5.002226 4.688285 2.898308 3.849887 23 C 1.714104 5.961000 7.070977 4.494005 5.399122 24 C 2.543287 6.134654 6.683569 4.928247 5.885726 25 C 3.989038 7.159414 7.746109 6.384392 7.345328 26 C 4.700850 8.043306 9.080914 7.345669 8.292891 27 C 6.077107 9.128017 10.132396 8.680939 9.635023 28 C 6.764080 9.418935 10.026158 9.153876 10.116784 29 C 6.302155 8.688308 8.843690 8.413748 9.367722 30 C 4.985764 7.541295 7.623101 7.028301 7.981109 31 C 8.197650 10.681044 11.290899 10.584889 11.548039 32 H 7.360800 6.717698 5.275521 4.631331 3.697183 33 H 7.418279 7.314777 2.687955 4.966170 4.656106 34 H 2.936131 2.588815 4.474384 2.435613 2.755850 35 H 6.185913 2.680740 4.498895 6.012699 6.307553 36 H 3.745441 5.610558 3.080405 3.329106 4.065248 37 H 2.444486 6.546525 8.100853 5.261266 6.108588 38 H 4.422125 8.058685 9.409069 7.195822 8.110543 39 H 6.774935 9.894513 11.146082 9.473136 10.414477 40 H 7.129971 9.164926 8.994839 9.036102 9.973185 41 H 4.922918 7.118204 6.701644 6.583915 7.509727 42 H 5.271665 6.514891 2.260439 3.356464 3.553949 43 H 4.716593 6.957903 3.798357 2.586871 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614695 6.142387 0.000000 10 N 15.681855 14.229942 13.668327 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414429 12 C 1.322135 2.198686 1.341038 7.191104 14.596191 13 C 3.609407 2.432117 1.454894 4.900133 12.347575 14 C 4.488322 2.865573 2.438042 3.775605 11.377515 15 C 4.917391 3.695349 3.265284 3.602111 10.981483 16 C 5.557682 4.185549 4.194389 4.011327 11.117109 17 C 6.127753 5.116506 5.115270 4.810138 11.356252 18 C 6.369742 5.772521 5.471326 5.080358 11.223476 19 C 5.583408 5.244824 4.673857 5.042138 11.453281 20 C 4.690087 4.166731 3.464501 4.533708 11.497187 21 C 5.776263 4.323721 3.754440 2.409988 9.955400 22 C 7.085751 5.389730 5.042056 1.300423 8.874952 23 C 9.194679 7.251692 7.177712 2.308151 7.766239 24 C 9.302228 7.562100 7.250004 1.377838 6.863457 25 C 10.629271 8.974496 8.577375 2.459842 5.388398 26 C 11.808573 10.035760 9.744068 3.742497 4.831461 27 C 13.042876 11.337630 10.979439 4.880770 3.508986 28 C 13.214211 11.682647 11.180511 5.072719 2.596002 29 C 12.182194 10.795949 10.189901 4.225580 3.509296 30 C 10.854231 9.421486 8.848555 2.839406 4.832775 31 C 14.575606 13.091303 12.553175 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170882 33 H 2.152953 3.226296 2.128882 7.333709 14.511340 34 H 5.897102 4.202796 4.476229 4.100089 11.196689 35 H 7.409102 6.856496 6.551599 5.490618 10.939549 36 H 6.017329 4.869781 4.028287 2.569650 9.721754 37 H 10.054438 8.029098 8.069645 3.351580 7.731214 38 H 11.850286 9.949207 9.793025 4.098197 5.634811 39 H 13.955210 12.178221 11.885058 5.846545 3.488494 40 H 12.501443 11.272598 10.566413 4.859345 3.489096 41 H 10.075218 8.793104 8.119280 2.464842 5.650918 42 H 3.931895 3.305288 2.070069 4.944830 12.131396 43 H 4.146460 2.795829 2.086341 5.124155 12.451019 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633017 4.123482 2.682263 1.560292 0.000000 16 C 5.030248 5.058323 3.891180 2.586489 1.481838 17 C 5.725693 5.740980 4.981285 3.820166 2.454485 18 C 6.271943 5.857491 5.295032 4.365229 2.817961 19 C 5.713442 4.910290 4.480468 3.866198 2.422313 20 C 4.787939 3.853594 3.152906 2.665627 1.472106 21 C 5.473352 4.790332 2.596709 1.470019 1.577046 22 C 6.611665 6.176021 3.880867 2.616201 2.672093 23 C 8.507386 8.406297 6.081963 4.784122 4.869898 24 C 8.798353 8.378464 6.035663 4.829427 4.724480 25 C 10.197683 9.648484 7.314661 6.184707 5.966066 26 C 11.283482 10.872654 8.496881 7.330659 7.183667 27 C 12.575695 12.064543 9.701550 8.582124 8.362320 28 C 12.883259 12.165425 9.875691 8.846308 8.508216 29 C 11.955072 11.094481 8.888428 7.933224 7.519093 30 C 10.589724 9.789780 7.559223 6.561978 6.185627 31 C 14.282473 13.504305 11.238030 10.244412 9.870447 32 H 1.080343 3.137247 4.463871 4.874701 5.396131 33 H 3.152567 1.080367 2.872637 4.071176 4.444122 34 H 5.140163 5.498985 4.171111 2.766752 2.224459 35 H 7.335213 6.905262 6.325662 5.357361 3.799883 36 H 5.941487 4.880475 2.758627 2.181824 2.210455 37 H 9.280170 9.329307 7.023670 5.723074 5.842972 38 H 11.212156 10.989030 8.597787 7.384355 7.353464 39 H 13.429309 13.006076 10.618845 9.477113 9.300745 40 H 12.384472 11.373730 9.273002 8.416189 7.922954 41 H 9.912755 8.976101 6.844030 5.936526 5.481803 42 H 4.144965 2.665425 1.087058 2.177443 2.910824 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635816 3.734200 4.061905 3.636025 2.650333 22 C 3.089242 4.138350 4.658943 4.589422 3.875577 23 C 4.716430 5.575373 6.319392 6.622352 6.135453 24 C 4.823195 5.569100 6.005595 6.185495 5.771752 25 C 6.079747 6.650925 6.899413 7.103514 6.838576 26 C 7.148030 7.703101 8.065561 8.383367 8.141235 27 C 8.356021 8.808024 9.037416 9.355220 9.204710 28 C 8.637506 8.994223 8.997902 9.221509 9.153004 29 C 7.788371 8.122696 7.979163 8.084459 8.025677 30 C 6.477166 6.911387 6.863733 6.943175 6.785744 31 C 10.003734 10.288698 10.209124 10.436963 10.436804 32 H 5.549836 6.165079 6.837427 6.435423 5.622492 33 H 5.552822 6.155689 6.029555 4.912437 3.901317 34 H 1.082984 2.110059 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390086 4.380178 3.704264 2.727370 37 H 5.537901 6.339848 7.173463 7.582878 7.140244 38 H 7.195713 7.822015 8.368084 8.753355 8.450716 39 H 9.216273 9.667176 9.968720 10.346750 10.198924 40 H 8.288023 8.536840 8.212820 8.232687 8.247346 41 H 5.933075 6.346020 6.148453 6.087920 5.927097 42 H 4.315274 5.254615 5.273152 4.257589 2.956520 43 H 4.670779 5.865174 6.283222 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100127 4.722896 3.020646 2.507201 1.401372 27 C 7.285098 5.974889 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207420 4.267475 2.792397 29 C 6.488810 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774141 2.485891 1.400732 31 C 8.831632 7.726844 6.621239 5.705457 4.230392 32 H 6.299056 7.326565 9.052291 9.464428 10.893413 33 H 5.004855 6.456660 8.791253 8.601198 9.775392 34 H 2.959502 3.056477 4.259505 4.668552 6.013049 35 H 4.878537 5.282688 6.697695 6.297013 7.005607 36 H 1.085497 2.132422 4.487383 3.914016 4.948113 37 H 4.931588 3.482929 1.080120 2.212842 2.945404 38 H 6.296697 4.842548 2.719397 2.734985 2.162687 39 H 8.230269 6.869669 5.065782 4.654205 3.406305 40 H 6.950387 6.155805 5.898617 4.635087 3.406622 41 H 4.470033 3.733606 4.042143 2.677023 2.147235 42 H 2.751390 4.143563 6.477291 6.201105 7.347429 43 H 3.086801 4.116137 6.092358 6.138958 7.417144 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916715 13.236429 13.617319 12.743336 11.368024 33 H 11.057366 12.179757 12.161531 11.017325 9.768089 34 H 6.935133 8.214442 8.668333 7.962438 6.634581 35 H 8.116767 8.972478 8.855153 7.858290 6.870065 36 H 6.270278 7.334732 7.315597 6.227756 4.936390 37 H 2.909414 4.244467 5.283014 5.313757 4.315823 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611613 9.726759 9.747626 8.659224 7.390345 43 H 8.515375 9.731505 9.979251 9.069445 7.753342 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064603 5.530141 6.128882 0.000000 35 H 9.980166 7.868257 7.020506 4.186041 0.000000 36 H 8.634866 6.864899 4.859385 3.970494 5.126495 37 H 6.625240 9.746614 9.768508 4.953098 7.493760 38 H 4.586467 11.771433 11.271293 6.822003 8.480690 39 H 2.674091 14.050125 13.160002 8.993966 9.884913 40 H 2.674129 13.217755 11.199094 8.582413 8.028826 41 H 4.600057 10.739622 8.883704 6.241582 6.196593 42 H 11.056268 5.194190 2.568072 4.799453 6.245790 43 H 11.341581 4.809062 3.515608 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622046 2.243448 0.000000 39 H 8.335073 4.695107 2.459673 0.000000 40 H 6.548260 6.336522 4.959113 4.301787 0.000000 41 H 4.130370 4.790756 4.296397 4.958220 2.482533 42 H 2.486072 7.483295 8.843478 10.696019 8.924181 43 H 3.240735 6.969149 8.548291 10.602525 9.506622 41 42 43 41 H 0.000000 42 H 6.570462 0.000000 43 H 7.122546 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484896702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000104 0.000073 -0.000048 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2290 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000000108 -0.000001141 2 9 0.000000152 0.000001572 0.000000056 3 9 0.000000194 0.000001359 0.000000994 4 8 -0.000000060 0.000000841 -0.000000791 5 1 0.000000012 0.000001302 -0.000001061 6 7 0.000000053 0.000002543 0.000000267 7 7 0.000000054 0.000001860 -0.000000671 8 7 0.000000037 0.000001716 -0.000000067 9 7 -0.000000057 -0.000000689 -0.000000084 10 7 -0.000000201 -0.000003858 0.000000747 11 6 0.000000150 0.000002569 -0.000000640 12 6 0.000000309 0.000002140 0.000000127 13 6 0.000000120 0.000000925 -0.000000116 14 6 0.000000001 0.000000957 -0.000000227 15 6 0.000000075 0.000000778 0.000000152 16 6 0.000000144 0.000001110 -0.000000035 17 6 0.000000030 0.000001367 0.000000280 18 6 0.000000190 0.000001305 0.000000988 19 6 0.000000175 0.000001180 0.000001165 20 6 0.000000103 0.000001224 0.000000832 21 6 -0.000000058 0.000000218 0.000000044 22 6 0.000000067 -0.000000192 -0.000000275 23 6 -0.000000155 -0.000000939 -0.000000949 24 6 -0.000000059 -0.000001071 -0.000000449 25 6 -0.000000133 -0.000001705 -0.000000164 26 6 -0.000000224 -0.000002125 -0.000000452 27 6 -0.000000185 -0.000002691 -0.000000392 28 6 -0.000000177 -0.000002754 0.000000410 29 6 -0.000000086 -0.000002458 0.000000652 30 6 -0.000000049 -0.000001733 0.000000519 31 6 -0.000000119 -0.000003376 0.000000516 32 1 0.000000094 0.000002926 -0.000000812 33 1 0.000000170 0.000001947 0.000000686 34 1 0.000000003 0.000001058 -0.000000547 35 1 0.000000174 0.000001191 0.000001233 36 1 -0.000000013 0.000000057 0.000000392 37 1 -0.000000187 -0.000001068 -0.000001379 38 1 -0.000000225 -0.000001993 -0.000001031 39 1 -0.000000260 -0.000002986 -0.000000605 40 1 -0.000000054 -0.000002494 0.000001190 41 1 -0.000000024 -0.000001521 0.000000753 42 1 0.000000107 0.000000849 0.000000348 43 1 -0.000000013 0.000000766 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000037 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 88 DE= -3.73D-11 DEPred=-3.12D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00009 0.00182 0.00260 0.00426 0.00767 Eigenvalues --- 0.00938 0.01270 0.01534 0.01605 0.01752 Eigenvalues --- 0.01797 0.01855 0.01931 0.02002 0.02091 Eigenvalues --- 0.02100 0.02112 0.02146 0.02168 0.02175 Eigenvalues --- 0.02196 0.02206 0.02235 0.02260 0.02370 Eigenvalues --- 0.02473 0.02512 0.02539 0.02602 0.02673 Eigenvalues --- 0.03054 0.03327 0.04384 0.05222 0.05698 Eigenvalues --- 0.05718 0.05938 0.06724 0.06744 0.07454 Eigenvalues --- 0.07815 0.08271 0.09121 0.10078 0.12357 Eigenvalues --- 0.12951 0.13342 0.14518 0.14952 0.15749 Eigenvalues --- 0.15953 0.15986 0.16011 0.16021 0.16058 Eigenvalues --- 0.16178 0.17123 0.18170 0.20007 0.20717 Eigenvalues --- 0.21958 0.22045 0.22674 0.22894 0.23737 Eigenvalues --- 0.23897 0.24369 0.24699 0.24795 0.25053 Eigenvalues --- 0.25794 0.26600 0.27355 0.27943 0.28824 Eigenvalues --- 0.29593 0.30227 0.30547 0.32140 0.32618 Eigenvalues --- 0.33109 0.33636 0.34321 0.34828 0.34933 Eigenvalues --- 0.35009 0.35275 0.35287 0.35413 0.35441 Eigenvalues --- 0.35461 0.35510 0.35588 0.35822 0.35946 Eigenvalues --- 0.36201 0.36781 0.38721 0.40295 0.42193 Eigenvalues --- 0.42658 0.43727 0.45523 0.45869 0.46003 Eigenvalues --- 0.46631 0.47732 0.48007 0.49154 0.49895 Eigenvalues --- 0.50609 0.51342 0.51916 0.52314 0.54232 Eigenvalues --- 0.54531 0.55220 0.56484 0.59140 0.60903 Eigenvalues --- 0.63959 0.68509 1.29696 Eigenvalue 1 is 9.46D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.49761 0.48763 0.47959 0.46962 0.06754 D83 D90 D75 D99 D76 1 0.06023 0.05762 -0.05374 -0.05350 -0.05260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.32281798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60885 0.39115 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 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 -0.00000 -0.00000 0.00000 0.00000 2.54305 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 -0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 0.00000 2.21688 A14 2.14199 0.00000 -0.00000 0.00000 0.00000 2.14199 A15 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 -0.00000 -0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A26 2.03241 -0.00000 0.00000 -0.00000 0.00000 2.03241 A27 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A28 1.94711 -0.00000 -0.00000 0.00000 0.00000 1.94711 A29 2.07662 -0.00000 -0.00000 0.00000 0.00000 2.07662 A30 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A32 2.08532 0.00000 -0.00000 0.00000 0.00000 2.08532 A33 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A35 2.07431 -0.00000 0.00000 -0.00000 0.00000 2.07431 A36 2.08152 -0.00000 -0.00000 0.00000 -0.00000 2.08152 A37 2.01644 -0.00000 -0.00000 0.00000 0.00000 2.01644 A38 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 A39 2.18132 0.00000 0.00000 -0.00000 -0.00000 2.18132 A40 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A41 2.06099 0.00000 0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 -0.00000 0.00000 -0.00000 0.00000 2.12970 A43 2.08374 -0.00000 -0.00000 0.00000 0.00000 2.08374 A44 2.18381 -0.00000 -0.00000 0.00000 -0.00000 2.18380 A45 2.03229 0.00000 0.00000 -0.00000 0.00000 2.03229 A46 2.12908 -0.00000 -0.00000 0.00000 -0.00000 2.12908 A47 1.93537 0.00000 -0.00000 -0.00000 -0.00000 1.93537 A48 1.94913 0.00000 0.00000 0.00000 0.00000 1.94913 A49 1.99289 0.00000 -0.00000 0.00000 0.00000 1.99289 A50 2.19243 -0.00000 -0.00000 -0.00000 -0.00000 2.19243 A51 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A52 1.93214 -0.00000 0.00000 -0.00000 0.00000 1.93214 A53 2.10041 0.00000 -0.00000 -0.00000 -0.00000 2.10041 A54 2.25063 0.00000 0.00000 0.00000 0.00000 2.25063 A55 1.99656 0.00000 -0.00000 0.00000 -0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 -0.00000 -0.00000 2.07846 A57 2.20815 0.00000 0.00000 0.00000 0.00000 2.20815 A58 2.11653 0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 -0.00000 0.00000 -0.00000 0.00000 2.10659 A62 2.10102 0.00000 0.00000 -0.00000 0.00000 2.10102 A63 2.07556 0.00000 -0.00000 0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 -0.00000 -0.00000 0.00000 -0.00000 2.10237 A66 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 -0.00000 0.00000 0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14164 A77 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2.65368 D73 2.74442 0.00000 -0.00000 0.00000 0.00000 2.74442 D74 -0.25261 0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11636 -0.00000 0.00001 -0.00000 0.00000 -0.11636 D76 3.01206 0.00000 0.00001 -0.00000 0.00000 3.01206 D77 1.20295 -0.00000 0.00001 -0.00000 0.00000 1.20295 D78 -1.95182 -0.00000 0.00001 -0.00000 0.00000 -1.95182 D79 -2.73318 -0.00000 0.00001 -0.00000 0.00000 -2.73318 D80 0.39524 0.00000 0.00001 -0.00000 0.00000 0.39524 D81 0.00873 0.00000 -0.00000 -0.00000 -0.00000 0.00872 D82 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13056 0.00000 -0.00001 0.00000 -0.00001 -3.13056 D84 0.00440 -0.00000 -0.00000 -0.00000 -0.00000 0.00440 D85 -3.04536 -0.00000 -0.00005 -0.00000 -0.00005 -3.04541 D86 0.09745 -0.00000 -0.00005 -0.00000 -0.00005 0.09741 D87 0.10314 -0.00000 -0.00005 -0.00000 -0.00005 0.10309 D88 -3.03723 -0.00000 -0.00005 -0.00000 -0.00005 -3.03727 D89 -3.13470 0.00000 -0.00000 0.00000 -0.00000 -3.13470 D90 0.01362 -0.00000 -0.00001 0.00000 -0.00001 0.01361 D91 0.00568 0.00000 -0.00000 0.00000 -0.00000 0.00567 D92 -3.12919 -0.00000 -0.00001 -0.00000 -0.00001 -3.12920 D93 3.13596 -0.00000 0.00000 -0.00000 0.00000 3.13596 D94 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00441 D95 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13838 D97 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13207 0.00000 0.00001 0.00000 0.00001 3.13207 D100 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13721 0.00000 0.00000 -0.00000 0.00000 3.13721 D104 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00254 D105 0.00238 0.00000 -0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000028 0.000004 NO Predicted change in Energy=-1.077673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636962 5.304869 7.292647 2 9 0 -1.112334 7.928880 3.839661 3 9 0 3.889866 9.619477 3.879509 4 8 0 3.111937 5.625455 4.902903 5 1 0 3.256010 5.387752 3.965298 6 7 0 5.261626 7.451533 0.951899 7 7 0 4.353242 6.048889 2.459970 8 7 0 4.952812 7.085696 3.083758 9 7 0 2.052653 7.543063 8.479016 10 7 0 -0.385736 9.409329 15.449995 11 6 0 4.561673 6.314316 1.182950 12 6 0 5.485882 7.911124 2.171130 13 6 0 4.938240 7.172810 4.535968 14 6 0 3.537425 6.927716 5.062587 15 6 0 2.418960 8.006984 4.925738 16 6 0 1.062359 7.512945 4.591970 17 6 0 0.117042 8.365531 4.153007 18 6 0 0.347483 9.796663 4.257205 19 6 0 1.635651 10.182238 4.203037 20 6 0 2.660469 9.346049 4.363886 21 6 0 3.072437 7.578968 6.295718 22 6 0 2.291786 6.919470 7.363200 23 6 0 1.000822 5.525841 8.868924 24 6 0 1.320378 6.766154 9.350006 25 6 0 0.952482 7.318227 10.667599 26 6 0 0.308820 6.531188 11.632023 27 6 0 -0.038705 7.064180 12.862944 28 6 0 0.260162 8.402512 13.146007 29 6 0 0.906786 9.198259 12.194231 30 6 0 1.248615 8.654602 10.965020 31 6 0 -0.097635 8.960192 14.422252 32 1 0 4.195786 5.665607 0.400362 33 1 0 6.011979 8.816040 2.438606 34 1 0 0.832107 6.462136 4.717028 35 1 0 -0.482336 10.433305 4.558916 36 1 0 3.700068 8.372173 6.689685 37 1 0 0.433191 4.738956 9.343547 38 1 0 0.080240 5.490953 11.427522 39 1 0 -0.536257 6.451702 13.606256 40 1 0 1.136164 10.233524 12.420420 41 1 0 1.748942 9.261372 10.219876 42 1 0 5.324478 8.148116 4.821087 43 1 0 5.582466 6.391207 4.947635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134898 0.000000 3 F 5.944824 5.280313 0.000000 4 O 2.826519 4.927547 4.195798 0.000000 5 H 3.701276 5.055250 4.279793 0.977938 0.000000 6 N 7.612585 7.013872 3.892635 4.854498 4.166805 7 N 5.593435 5.942259 3.870260 2.772734 1.976621 8 N 5.646323 6.169955 2.860615 2.971601 2.557199 9 N 2.567058 5.629353 5.370504 4.193792 5.144617 10 N 9.353086 11.726871 12.336980 11.738508 12.701718 11 C 6.848454 6.469876 4.318199 4.051458 3.210099 12 C 6.916407 6.805936 2.895565 4.280476 3.815596 13 C 4.689021 6.137258 2.741570 2.421638 2.518332 14 C 3.349412 4.911022 2.961328 1.379283 1.911734 15 C 3.676304 3.695362 2.420391 2.480408 2.912641 16 C 3.535453 2.338431 3.597203 2.803582 3.117896 17 C 4.640598 1.341720 3.985146 4.127924 4.330765 18 C 5.572511 2.407077 3.566865 5.045603 5.289918 19 C 5.773597 3.572267 2.345816 4.840817 5.066477 20 C 5.094737 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864870 3.266486 2.399522 3.204057 22 C 1.743763 5.002227 4.688283 2.898307 3.849886 23 C 1.714104 5.960999 7.070975 4.494002 5.399120 24 C 2.543287 6.134650 6.683566 4.928246 5.885724 25 C 3.989038 7.159406 7.746105 6.384391 7.345326 26 C 4.700851 8.043266 9.080908 7.345671 8.292891 27 C 6.077108 9.127980 10.132389 8.680941 9.635023 28 C 6.764081 9.418924 10.026152 9.153875 10.116783 29 C 6.302156 8.688326 8.843687 8.413744 9.367719 30 C 4.985764 7.541318 7.623100 7.028297 7.981106 31 C 8.197651 10.681032 11.290893 10.584888 11.548037 32 H 7.360796 6.717688 5.275523 4.631330 3.697182 33 H 7.418275 7.314768 2.687950 4.966168 4.656104 34 H 2.936133 2.588814 4.474386 2.435613 2.755850 35 H 6.185917 2.680740 4.498895 6.012699 6.307553 36 H 3.745441 5.610557 3.080402 3.329106 4.065248 37 H 2.444486 6.546527 8.100851 5.261262 6.108585 38 H 4.422126 8.058620 9.409062 7.195828 8.110546 39 H 6.774936 9.894458 11.146074 9.473139 10.414478 40 H 7.129972 9.164963 8.994837 9.036097 9.973182 41 H 4.922919 7.118257 6.701645 6.583909 7.509723 42 H 5.271664 6.514892 2.260439 3.356464 3.553948 43 H 4.716590 6.957902 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614694 6.142387 0.000000 10 N 15.681851 14.229940 13.668328 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414426 12 C 1.322135 2.198687 1.341038 7.191103 14.596190 13 C 3.609407 2.432116 1.454894 4.900135 12.347579 14 C 4.488319 2.865573 2.438041 3.775605 11.377514 15 C 4.917385 3.695348 3.265283 3.602109 10.981478 16 C 5.557674 4.185547 4.194386 4.011323 11.117101 17 C 6.127743 5.116503 5.115266 4.810135 11.356242 18 C 6.369732 5.772519 5.471323 5.080355 11.223465 19 C 5.583399 5.244822 4.673854 5.042136 11.453272 20 C 4.690082 4.166730 3.464500 4.533706 11.497181 21 C 5.776261 4.323721 3.754439 2.409988 9.955399 22 C 7.085748 5.389728 5.042055 1.300423 8.874952 23 C 9.194674 7.251689 7.177710 2.308151 7.766241 24 C 9.302225 7.562098 7.250004 1.377838 6.863458 25 C 10.629268 8.974495 8.577375 2.459842 5.388398 26 C 11.808572 10.035762 9.744074 3.742499 4.831460 27 C 13.042874 11.337631 10.979444 4.880771 3.508986 28 C 13.214207 11.682646 11.180511 5.072719 2.596001 29 C 12.182189 10.795945 10.189896 4.225578 3.509296 30 C 10.854226 9.421482 8.848550 2.839403 4.832775 31 C 14.575602 13.091302 12.553176 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170876 33 H 2.152953 3.226296 2.128883 7.333709 14.511339 34 H 5.897096 4.202794 4.476227 4.100085 11.196681 35 H 7.409092 6.856493 6.551596 5.490615 10.939536 36 H 6.017328 4.869782 4.028288 2.569651 9.721754 37 H 10.054433 8.029094 8.069642 3.351580 7.731217 38 H 11.850288 9.949212 9.793037 4.098201 5.634810 39 H 13.955209 12.178224 11.885066 5.846547 3.488493 40 H 12.501436 11.272592 10.566404 4.859341 3.489097 41 H 10.075211 8.793098 8.119270 2.464836 5.650918 42 H 3.931895 3.305288 2.070069 4.944833 12.131400 43 H 4.146461 2.795827 2.086341 5.124159 12.451026 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633013 4.123477 2.682264 1.560292 0.000000 16 C 5.030242 5.058317 3.891180 2.586489 1.481837 17 C 5.725685 5.740973 4.981284 3.820166 2.454485 18 C 6.271936 5.857483 5.295032 4.365229 2.817961 19 C 5.713437 4.910284 4.480468 3.866198 2.422313 20 C 4.787937 3.853589 3.152906 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880868 2.616200 2.672093 23 C 8.507382 8.406294 6.081963 4.784121 4.869898 24 C 8.798350 8.378463 6.035665 4.829427 4.724478 25 C 10.197679 9.648483 7.314664 6.184706 5.966063 26 C 11.283480 10.872658 8.496893 7.330663 7.183657 27 C 12.575692 12.064546 9.701562 8.582127 8.362310 28 C 12.883256 12.165424 9.875694 8.846307 8.508212 29 C 11.955068 11.094476 8.888422 7.933220 7.519096 30 C 10.589721 9.789775 7.559216 6.561974 6.185632 31 C 14.282470 13.504303 11.238033 10.244411 9.870443 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071174 4.444117 34 H 5.140158 5.498980 4.171111 2.766753 2.224459 35 H 7.335206 6.905255 6.325662 5.357361 3.799883 36 H 5.941487 4.880475 2.758629 2.181824 2.210454 37 H 9.280165 9.329303 7.023669 5.723072 5.842972 38 H 11.212155 10.989039 8.597809 7.384363 7.353449 39 H 13.429307 13.006082 10.618862 9.477117 9.300731 40 H 12.384468 11.373722 9.272989 8.416183 7.922961 41 H 9.912751 8.976091 6.844013 5.936519 5.481817 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635816 3.734200 4.061905 3.636025 2.650332 22 C 3.089242 4.138351 4.658944 4.589422 3.875576 23 C 4.716429 5.575373 6.319393 6.622352 6.135453 24 C 4.823192 5.569096 6.005592 6.185493 5.771750 25 C 6.079741 6.650918 6.899407 7.103509 6.838573 26 C 7.148007 7.703069 8.065529 8.383345 8.141223 27 C 8.356000 8.807995 9.037386 9.355199 9.204697 28 C 8.637499 8.994214 8.997893 9.221502 9.152998 29 C 7.788379 8.122710 7.979179 8.084469 8.025681 30 C 6.477177 6.911406 6.863754 6.943189 6.785749 31 C 10.003727 10.288688 10.209114 10.436955 10.436798 32 H 5.549830 6.165070 6.837419 6.435417 5.622489 33 H 5.552816 6.155681 6.029547 4.912429 3.901311 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390086 4.380177 3.704263 2.727368 37 H 5.537901 6.339850 7.173466 7.582880 7.140244 38 H 7.195678 7.821964 8.368035 8.753322 8.450698 39 H 9.216244 9.667132 9.968676 10.346720 10.198907 40 H 8.288041 8.536869 8.212853 8.232709 8.247355 41 H 5.933104 6.346064 6.148502 6.087954 5.927113 42 H 4.315275 5.254617 5.273154 4.257591 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539727 1.475189 0.000000 26 C 6.100129 4.722898 3.020646 2.507201 1.401372 27 C 7.285099 5.974891 4.404463 3.778446 2.422092 28 C 7.450743 6.306169 5.207422 4.267475 2.792398 29 C 6.488806 5.518149 4.955114 3.765077 2.422233 30 C 5.126958 4.131827 3.774143 2.485891 1.400733 31 C 8.831631 7.726843 6.621240 5.705457 4.230392 32 H 6.299054 7.326561 9.052286 9.464424 10.893408 33 H 5.004854 6.456658 8.791250 8.601198 9.775391 34 H 2.959502 3.056476 4.259502 4.668547 6.013042 35 H 4.878537 5.282689 6.697696 6.297009 7.005599 36 H 1.085497 2.132422 4.487384 3.914017 4.948114 37 H 4.931587 3.482929 1.080120 2.212843 2.945406 38 H 6.296703 4.842552 2.719395 2.734986 2.162688 39 H 8.230272 6.869671 5.065781 4.654206 3.406305 40 H 6.950382 6.155802 5.898620 4.635087 3.406622 41 H 4.470027 3.733602 4.042146 2.677023 2.147235 42 H 2.751391 4.143565 6.477292 6.201108 7.347433 43 H 3.086803 4.116138 6.092358 6.138962 7.417150 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916709 13.236422 13.617315 12.743332 11.368021 33 H 11.057372 12.179762 12.161531 11.017318 9.768082 34 H 6.935110 8.214422 8.668325 7.962444 6.634590 35 H 8.116729 8.972441 8.855143 7.858310 6.870090 36 H 6.270286 7.334739 7.315597 6.227750 4.936383 37 H 2.909413 4.244468 5.283018 5.313763 4.315828 38 H 1.084508 2.132986 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408941 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611627 9.726773 9.747631 8.659218 7.390338 43 H 8.515397 9.731525 9.979257 9.069437 7.753331 31 32 33 34 35 31 C 0.000000 32 H 15.030009 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064596 5.530136 6.128877 0.000000 35 H 9.980153 7.868249 7.020497 4.186041 0.000000 36 H 8.634866 6.864898 4.859385 3.970493 5.126494 37 H 6.625244 9.746608 9.768505 4.953096 7.493764 38 H 4.586466 11.771427 11.271306 6.821967 8.480630 39 H 2.674091 14.050118 13.160011 8.993937 9.884859 40 H 2.674129 13.217752 11.199083 8.582428 8.028867 41 H 4.600056 10.739620 8.883691 6.241606 6.196653 42 H 11.056272 5.194191 2.568072 4.799454 6.245792 43 H 11.341588 4.809062 3.515611 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622060 2.243441 0.000000 39 H 8.335083 4.695105 2.459672 0.000000 40 H 6.548249 6.336529 4.959113 4.301787 0.000000 41 H 4.130353 4.790762 4.296397 4.958220 2.482533 42 H 2.486075 7.483295 8.843502 10.696038 8.924168 43 H 3.240739 6.969147 8.548326 10.602554 9.506604 41 42 43 41 H 0.000000 42 H 6.570443 0.000000 43 H 7.122520 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276231 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2488706728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000042 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2456. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2161 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2456. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000105 -0.000000178 -0.000001066 2 9 0.000000107 0.000001548 0.000000067 3 9 0.000000154 0.000001318 0.000000983 4 8 -0.000000002 0.000000892 -0.000000886 5 1 -0.000000014 0.000001326 -0.000000965 6 7 0.000000202 0.000002667 0.000000052 7 7 0.000000035 0.000001935 -0.000000651 8 7 0.000000106 0.000001686 -0.000000180 9 7 -0.000000057 -0.000000730 0.000000068 10 7 -0.000000183 -0.000003831 0.000000791 11 6 0.000000103 0.000002523 -0.000000493 12 6 0.000000163 0.000002088 0.000000233 13 6 0.000000065 0.000000996 -0.000000099 14 6 0.000000048 0.000000769 -0.000000269 15 6 0.000000041 0.000000929 0.000000201 16 6 0.000000056 0.000001105 -0.000000082 17 6 0.000000108 0.000001301 0.000000291 18 6 0.000000178 0.000001302 0.000000982 19 6 0.000000214 0.000001321 0.000001174 20 6 0.000000141 0.000001139 0.000000820 21 6 0.000000043 0.000000243 -0.000000006 22 6 -0.000000086 -0.000000239 -0.000000324 23 6 -0.000000139 -0.000000813 -0.000001024 24 6 -0.000000105 -0.000001070 -0.000000382 25 6 -0.000000120 -0.000001687 -0.000000189 26 6 -0.000000161 -0.000002094 -0.000000573 27 6 -0.000000204 -0.000002680 -0.000000301 28 6 -0.000000145 -0.000002803 0.000000304 29 6 -0.000000093 -0.000002370 0.000000675 30 6 -0.000000099 -0.000001876 0.000000464 31 6 -0.000000180 -0.000003378 0.000000569 32 1 0.000000122 0.000002912 -0.000000825 33 1 0.000000179 0.000001892 0.000000681 34 1 0.000000023 0.000001060 -0.000000563 35 1 0.000000158 0.000001189 0.000001227 36 1 0.000000060 0.000000046 0.000000417 37 1 -0.000000170 -0.000001054 -0.000001361 38 1 -0.000000196 -0.000002005 -0.000001013 39 1 -0.000000222 -0.000002990 -0.000000592 40 1 -0.000000074 -0.000002499 0.000001189 41 1 -0.000000043 -0.000001505 0.000000755 42 1 0.000000075 0.000000842 0.000000358 43 1 0.000000018 0.000000772 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000019 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 89 DE= 9.09D-13 DEPred=-1.08D-11 R=-8.44D-02 Trust test=-8.44D-02 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00016 0.00198 0.00251 0.00467 0.00770 Eigenvalues --- 0.00948 0.01258 0.01530 0.01597 0.01734 Eigenvalues --- 0.01806 0.01860 0.01935 0.02009 0.02092 Eigenvalues --- 0.02106 0.02135 0.02145 0.02167 0.02175 Eigenvalues --- 0.02197 0.02206 0.02232 0.02252 0.02367 Eigenvalues --- 0.02471 0.02506 0.02542 0.02588 0.02679 Eigenvalues --- 0.03049 0.03330 0.04396 0.05303 0.05672 Eigenvalues --- 0.05723 0.05972 0.06711 0.06764 0.07464 Eigenvalues --- 0.07834 0.08391 0.09120 0.10125 0.12199 Eigenvalues --- 0.13023 0.13275 0.14527 0.15053 0.15870 Eigenvalues --- 0.15977 0.16003 0.16023 0.16037 0.16068 Eigenvalues --- 0.16180 0.17103 0.18205 0.20293 0.20586 Eigenvalues --- 0.21844 0.21992 0.22765 0.22975 0.23714 Eigenvalues --- 0.23921 0.24365 0.24725 0.24817 0.25016 Eigenvalues --- 0.25927 0.27098 0.27558 0.28495 0.28884 Eigenvalues --- 0.29536 0.29980 0.30512 0.32045 0.32841 Eigenvalues --- 0.33155 0.33407 0.34358 0.34760 0.34928 Eigenvalues --- 0.35008 0.35283 0.35298 0.35412 0.35444 Eigenvalues --- 0.35480 0.35527 0.35600 0.35835 0.35949 Eigenvalues --- 0.36203 0.36595 0.38895 0.40324 0.42283 Eigenvalues --- 0.42665 0.44193 0.45779 0.45904 0.46297 Eigenvalues --- 0.46629 0.47266 0.47980 0.49222 0.50485 Eigenvalues --- 0.51225 0.51369 0.51915 0.52367 0.54163 Eigenvalues --- 0.54684 0.55149 0.56538 0.59157 0.60906 Eigenvalues --- 0.64014 0.68743 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.38291710D-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: 0.41781 0.58219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 -0.00000 0.00000 0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 0.00000 2.74635 R29 2.54305 0.00000 -0.00000 0.00000 0.00000 2.54305 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 -0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 0.00000 -0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 0.00000 1.99870 A10 2.15952 0.00000 -0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 -0.00000 0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A16 1.88806 0.00000 -0.00000 0.00000 -0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 0.00000 0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 0.00000 1.87339 A20 1.91057 0.00000 -0.00000 0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 0.00000 1.97942 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 0.00000 -0.00000 0.00000 2.00184 A24 2.11754 -0.00000 -0.00000 0.00000 0.00000 2.11754 A25 2.10818 -0.00000 -0.00000 0.00000 -0.00000 2.10818 A26 2.03241 0.00000 -0.00000 0.00000 -0.00000 2.03241 A27 2.14727 -0.00000 0.00000 -0.00000 0.00000 2.14727 A28 1.94711 0.00000 -0.00000 0.00000 -0.00000 1.94711 A29 2.07662 0.00000 -0.00000 0.00000 0.00000 2.07662 A30 2.10650 -0.00000 0.00000 -0.00000 0.00000 2.10650 A31 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A32 2.08532 0.00000 -0.00000 0.00000 0.00000 2.08532 A33 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 0.00000 -0.00000 0.00000 0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 0.00000 2.08152 A37 2.01644 0.00000 -0.00000 0.00000 0.00000 2.01644 A38 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 A39 2.18132 0.00000 0.00000 -0.00000 0.00000 2.18132 A40 2.15505 -0.00000 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2.11653 A59 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10659 A62 2.10102 0.00000 -0.00000 0.00000 -0.00000 2.10102 A63 2.07556 -0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 0.00000 0.00000 2.10237 A66 2.09366 0.00000 0.00000 -0.00000 0.00000 2.09366 A67 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A68 2.09092 -0.00000 -0.00000 0.00000 -0.00000 2.09092 A69 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 0.00000 -0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14164 0.00000 0.00000 -0.00000 0.00000 3.14164 A77 3.14161 0.00000 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0.00000 0.00000 0.00000 0.00568 D92 -3.12920 0.00000 0.00000 0.00000 0.00000 -3.12920 D93 3.13596 0.00000 -0.00000 -0.00000 -0.00000 3.13596 D94 -0.00441 0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D95 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13838 0.00000 -0.00000 -0.00000 -0.00000 3.13838 D97 -0.00290 0.00000 -0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D99 3.13207 -0.00000 -0.00000 0.00000 -0.00000 3.13207 D100 -0.00629 -0.00000 -0.00000 0.00000 -0.00000 -0.00629 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 -0.00000 0.00000 -0.00000 3.13721 D104 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14045 -0.00000 0.00000 -0.00000 0.00000 -3.14045 D107 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.720574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636948 5.304873 7.292643 2 9 0 -1.112332 7.928893 3.839654 3 9 0 3.889872 9.619475 3.879511 4 8 0 3.111930 5.625455 4.902901 5 1 0 3.256004 5.387752 3.965297 6 7 0 5.261633 7.451528 0.951902 7 7 0 4.353240 6.048887 2.459971 8 7 0 4.952813 7.085692 3.083760 9 7 0 2.052650 7.543063 8.479016 10 7 0 -0.385729 9.409324 15.449999 11 6 0 4.561676 6.314314 1.182952 12 6 0 5.485889 7.911118 2.171134 13 6 0 4.938238 7.172805 4.535971 14 6 0 3.537422 6.927714 5.062587 15 6 0 2.418960 8.006986 4.925737 16 6 0 1.062358 7.512951 4.591966 17 6 0 0.117044 8.365539 4.153002 18 6 0 0.347490 9.796671 4.257201 19 6 0 1.635659 10.182243 4.203036 20 6 0 2.660474 9.346050 4.363886 21 6 0 3.072434 7.578968 6.295717 22 6 0 2.291780 6.919471 7.363198 23 6 0 1.000810 5.525846 8.868921 24 6 0 1.320373 6.766155 9.350005 25 6 0 0.952480 7.318227 10.667599 26 6 0 0.308846 6.531179 11.632034 27 6 0 -0.038677 7.064170 12.862956 28 6 0 0.260164 8.402509 13.146009 29 6 0 0.906763 9.198265 12.194223 30 6 0 1.248589 8.654609 10.965011 31 6 0 -0.097630 8.960188 14.422256 32 1 0 4.195787 5.665606 0.400362 33 1 0 6.011988 8.816031 2.438612 34 1 0 0.832103 6.462143 4.717023 35 1 0 -0.482328 10.433315 4.558910 36 1 0 3.700066 8.372170 6.689686 37 1 0 0.433174 4.738963 9.343542 38 1 0 0.080288 5.490937 11.427541 39 1 0 -0.536208 6.451685 13.606276 40 1 0 1.136122 10.233535 12.420405 41 1 0 1.748897 9.261386 10.219859 42 1 0 5.324479 8.148110 4.821091 43 1 0 5.582462 6.391199 4.947638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134896 0.000000 3 F 5.944824 5.280313 0.000000 4 O 2.826519 4.927547 4.195798 0.000000 5 H 3.701276 5.055249 4.279793 0.977938 0.000000 6 N 7.612586 7.013874 3.892636 4.854499 4.166806 7 N 5.593435 5.942258 3.870259 2.772734 1.976622 8 N 5.646324 6.169956 2.860615 2.971602 2.557200 9 N 2.567058 5.629357 5.370504 4.193792 5.144617 10 N 9.353085 11.726881 12.336982 11.738507 12.701718 11 C 6.848454 6.469876 4.318199 4.051458 3.210100 12 C 6.916408 6.805938 2.895566 4.280477 3.815597 13 C 4.689022 6.137258 2.741570 2.421638 2.518332 14 C 3.349413 4.911022 2.961328 1.379283 1.911734 15 C 3.676303 3.695362 2.420391 2.480408 2.912641 16 C 3.535451 2.338431 3.597203 2.803582 3.117895 17 C 4.640596 1.341720 3.985146 4.127924 4.330764 18 C 5.572509 2.407077 3.566865 5.045603 5.289918 19 C 5.773596 3.572267 2.345816 4.840817 5.066476 20 C 5.094736 4.064138 1.349371 3.786447 4.022642 21 C 2.868098 4.864870 3.266486 2.399522 3.204057 22 C 1.743763 5.002227 4.688283 2.898307 3.849886 23 C 1.714104 5.961001 7.070975 4.494003 5.399120 24 C 2.543287 6.134655 6.683567 4.928246 5.885724 25 C 3.989038 7.159414 7.746106 6.384391 7.345326 26 C 4.700851 8.043292 9.080911 7.345668 8.292890 27 C 6.077108 9.128005 10.132392 8.680939 9.635022 28 C 6.764080 9.418934 10.026155 9.153875 10.116783 29 C 6.302155 8.688319 8.843687 8.413745 9.367720 30 C 4.985764 7.541308 7.623100 7.028299 7.981107 31 C 8.197651 10.681042 11.290895 10.584887 11.548037 32 H 7.360796 6.717687 5.275522 4.631330 3.697182 33 H 7.418276 7.314771 2.687952 4.966169 4.656105 34 H 2.936131 2.588814 4.474386 2.435613 2.755849 35 H 6.185915 2.680740 4.498895 6.012699 6.307552 36 H 3.745441 5.610558 3.080402 3.329106 4.065248 37 H 2.444486 6.546527 8.100851 5.261263 6.108585 38 H 4.422126 8.058660 9.409066 7.195823 8.110543 39 H 6.774936 9.894493 11.146078 9.473136 10.414476 40 H 7.129971 9.164945 8.994837 9.036099 9.973183 41 H 4.922918 7.118230 6.701643 6.583912 7.509724 42 H 5.271665 6.514892 2.260439 3.356464 3.553948 43 H 4.716591 6.957902 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614694 6.142387 0.000000 10 N 15.681852 14.229940 13.668327 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414426 12 C 1.322135 2.198687 1.341038 7.191103 14.596190 13 C 3.609407 2.432116 1.454894 4.900134 12.347577 14 C 4.488320 2.865573 2.438041 3.775604 11.377514 15 C 4.917386 3.695348 3.265283 3.602111 10.981481 16 C 5.557675 4.185546 4.194386 4.011326 11.117107 17 C 6.127745 5.116502 5.115266 4.810139 11.356250 18 C 6.369733 5.772518 5.471323 5.080359 11.223474 19 C 5.583401 5.244822 4.673855 5.042138 11.453279 20 C 4.690083 4.166729 3.464500 4.533708 11.497185 21 C 5.776261 4.323721 3.754439 2.409988 9.955399 22 C 7.085748 5.389728 5.042055 1.300423 8.874952 23 C 9.194675 7.251689 7.177711 2.308151 7.766240 24 C 9.302226 7.562098 7.250003 1.377838 6.863457 25 C 10.629268 8.974495 8.577374 2.459842 5.388398 26 C 11.808572 10.035760 9.744070 3.742497 4.831460 27 C 13.042873 11.337629 10.979440 4.880771 3.508986 28 C 13.214208 11.682646 11.180510 5.072719 2.596001 29 C 12.182191 10.795946 10.189898 4.225579 3.509296 30 C 10.854228 9.421483 8.848552 2.839404 4.832775 31 C 14.575603 13.091302 12.553175 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170878 33 H 2.152953 3.226296 2.128883 7.333709 14.511340 34 H 5.897097 4.202793 4.476228 4.100088 11.196686 35 H 7.409093 6.856492 6.551596 5.490619 10.939548 36 H 6.017328 4.869781 4.028287 2.569650 9.721754 37 H 10.054434 8.029095 8.069643 3.351580 7.731215 38 H 11.850286 9.949208 9.793029 4.098199 5.634811 39 H 13.955208 12.178221 11.885061 5.846546 3.488493 40 H 12.501439 11.272594 10.566409 4.859343 3.489096 41 H 10.075214 8.793101 8.119275 2.464839 5.650918 42 H 3.931895 3.305288 2.070069 4.944831 12.131398 43 H 4.146461 2.795828 2.086341 5.124157 12.451022 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633013 4.123479 2.682264 1.560292 0.000000 16 C 5.030242 5.058318 3.891180 2.586489 1.481837 17 C 5.725685 5.740975 4.981284 3.820166 2.454485 18 C 6.271936 5.857485 5.295032 4.365229 2.817961 19 C 5.713436 4.910285 4.480468 3.866198 2.422313 20 C 4.787936 3.853590 3.152906 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176020 3.880867 2.616200 2.672093 23 C 8.507383 8.406295 6.081962 4.784121 4.869898 24 C 8.798350 8.378463 6.035664 4.829427 4.724479 25 C 10.197680 9.648483 7.314662 6.184706 5.966066 26 C 11.283480 10.872655 8.496886 7.330660 7.183663 27 C 12.575692 12.064543 9.701555 8.582125 8.362316 28 C 12.883257 12.165424 9.875692 8.846307 8.508215 29 C 11.955069 11.094478 8.888426 7.933222 7.519094 30 C 10.589721 9.789777 7.559220 6.561976 6.185629 31 C 14.282470 13.504303 11.238031 10.244411 9.870446 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071175 4.444119 34 H 5.140158 5.498981 4.171111 2.766753 2.224459 35 H 7.335206 6.905257 6.325662 5.357361 3.799883 36 H 5.941487 4.880475 2.758629 2.181824 2.210454 37 H 9.280166 9.329304 7.023669 5.723073 5.842972 38 H 11.212154 10.989033 8.597796 7.384358 7.353458 39 H 13.429307 13.006078 10.618852 9.477114 9.300739 40 H 12.384469 11.373726 9.272996 8.416186 7.922957 41 H 9.912752 8.976096 6.844023 5.936523 5.481810 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635816 3.734200 4.061905 3.636025 2.650333 22 C 3.089243 4.138351 4.658945 4.589423 3.875577 23 C 4.716430 5.575374 6.319394 6.622353 6.135453 24 C 4.823195 5.569100 6.005596 6.185496 5.771751 25 C 6.079746 6.650925 6.899414 7.103514 6.838575 26 C 7.148021 7.703090 8.065550 8.383360 8.141230 27 C 8.356013 8.808014 9.037406 9.355213 9.204705 28 C 8.637504 8.994222 8.997901 9.221508 9.153002 29 C 7.788376 8.122704 7.979173 8.084465 8.025679 30 C 6.477172 6.911398 6.863745 6.943183 6.785747 31 C 10.003732 10.288696 10.209122 10.436962 10.436802 32 H 5.549829 6.165070 6.837419 6.435417 5.622488 33 H 5.552818 6.155684 6.029549 4.912431 3.901314 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390086 4.380178 3.704264 2.727368 37 H 5.537901 6.339850 7.173466 7.582880 7.140244 38 H 7.195699 7.821995 8.368065 8.753343 8.450709 39 H 9.216262 9.667160 9.968704 10.346739 10.198917 40 H 8.288032 8.536855 8.212837 8.232699 8.247350 41 H 5.933088 6.346042 6.148477 6.087936 5.927104 42 H 4.315275 5.254617 5.273154 4.257591 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539727 1.475189 0.000000 26 C 6.100128 4.722897 3.020646 2.507201 1.401372 27 C 7.285098 5.974890 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207421 4.267475 2.792397 29 C 6.488808 5.518150 4.955113 3.765077 2.422233 30 C 5.126960 4.131828 3.774142 2.485891 1.400732 31 C 8.831631 7.726843 6.621240 5.705457 4.230392 32 H 6.299054 7.326562 9.052287 9.464424 10.893409 33 H 5.004854 6.456658 8.791251 8.601198 9.775391 34 H 2.959502 3.056477 4.259504 4.668550 6.013047 35 H 4.878538 5.282690 6.697697 6.297014 7.005607 36 H 1.085497 2.132422 4.487384 3.914016 4.948113 37 H 4.931587 3.482929 1.080120 2.212843 2.945405 38 H 6.296699 4.842550 2.719397 2.734986 2.162688 39 H 8.230270 6.869670 5.065782 4.654206 3.406305 40 H 6.950384 6.155803 5.898618 4.635087 3.406622 41 H 4.470030 3.733604 4.042144 2.677023 2.147235 42 H 2.751391 4.143564 6.477291 6.201107 7.347431 43 H 3.086803 4.116137 6.092358 6.138960 7.417147 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916710 13.236424 13.617316 12.743332 11.368021 33 H 11.057368 12.179759 12.161531 11.017322 9.768086 34 H 6.935124 8.214434 8.668330 7.962441 6.634585 35 H 8.116755 8.972466 8.855153 7.858303 6.870080 36 H 6.270282 7.334735 7.315597 6.227753 4.936387 37 H 2.909414 4.244468 5.283016 5.313760 4.315825 38 H 1.084508 2.132986 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611619 9.726765 9.747628 8.659222 7.390342 43 H 8.515384 9.731513 9.979253 9.069442 7.753337 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064601 5.530136 6.128879 0.000000 35 H 9.980164 7.868249 7.020500 4.186041 0.000000 36 H 8.634866 6.864898 4.859385 3.970493 5.126495 37 H 6.625242 9.746609 9.768506 4.953097 7.493763 38 H 4.586466 11.771428 11.271298 6.821988 8.480668 39 H 2.674091 14.050120 13.160005 8.993954 9.884893 40 H 2.674129 13.217752 11.199089 8.582420 8.028848 41 H 4.600057 10.739619 8.883698 6.241593 6.196622 42 H 11.056270 5.194191 2.568072 4.799454 6.245792 43 H 11.341584 4.809062 3.515610 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622052 2.243445 0.000000 39 H 8.335077 4.695106 2.459673 0.000000 40 H 6.548255 6.336525 4.959113 4.301787 0.000000 41 H 4.130362 4.790758 4.296397 4.958220 2.482533 42 H 2.486074 7.483295 8.843488 10.696027 8.924176 43 H 3.240739 6.969147 8.548305 10.602537 9.506615 41 42 43 41 H 0.000000 42 H 6.570454 0.000000 43 H 7.122535 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276230 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487485345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000024 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3214. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2233 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2818 1308. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000108 -0.000000173 -0.000001049 2 9 0.000000146 0.000001543 0.000000075 3 9 0.000000241 0.000001341 0.000000960 4 8 -0.000000021 0.000000900 -0.000000864 5 1 0.000000001 0.000001301 -0.000001016 6 7 0.000000150 0.000002614 -0.000000056 7 7 0.000000116 0.000002029 -0.000000622 8 7 0.000000049 0.000001578 -0.000000123 9 7 -0.000000015 -0.000000741 -0.000000084 10 7 -0.000000167 -0.000003871 0.000000698 11 6 0.000000118 0.000002555 -0.000000483 12 6 0.000000142 0.000002048 0.000000292 13 6 0.000000050 0.000000977 -0.000000150 14 6 0.000000095 0.000000848 -0.000000237 15 6 0.000000078 0.000000816 0.000000224 16 6 0.000000036 0.000001117 -0.000000094 17 6 0.000000083 0.000001457 0.000000272 18 6 0.000000169 0.000001226 0.000000999 19 6 0.000000046 0.000001357 0.000001166 20 6 0.000000153 0.000001118 0.000000859 21 6 0.000000000 0.000000218 0.000000019 22 6 -0.000000048 -0.000000155 -0.000000248 23 6 -0.000000149 -0.000000901 -0.000001002 24 6 -0.000000094 -0.000001070 -0.000000457 25 6 -0.000000138 -0.000001691 -0.000000118 26 6 -0.000000209 -0.000002110 -0.000000545 27 6 -0.000000228 -0.000002750 -0.000000359 28 6 -0.000000130 -0.000002846 0.000000227 29 6 -0.000000035 -0.000002342 0.000000652 30 6 -0.000000047 -0.000001829 0.000000453 31 6 -0.000000236 -0.000003266 0.000000812 32 1 0.000000122 0.000002919 -0.000000835 33 1 0.000000198 0.000001945 0.000000684 34 1 0.000000021 0.000001046 -0.000000555 35 1 0.000000217 0.000001161 0.000001214 36 1 0.000000036 0.000000045 0.000000398 37 1 -0.000000174 -0.000001055 -0.000001362 38 1 -0.000000228 -0.000001987 -0.000001035 39 1 -0.000000265 -0.000002975 -0.000000593 40 1 -0.000000046 -0.000002496 0.000001212 41 1 -0.000000018 -0.000001523 0.000000767 42 1 0.000000079 0.000000843 0.000000358 43 1 0.000000009 0.000000779 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003871 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000035 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 90 DE= -3.09D-11 DEPred=-8.72D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 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 1 1 0 1 0 Eigenvalues --- 0.00002 0.00166 0.00261 0.00397 0.00766 Eigenvalues --- 0.00909 0.01311 0.01545 0.01607 0.01754 Eigenvalues --- 0.01792 0.01854 0.01931 0.01999 0.02091 Eigenvalues --- 0.02100 0.02112 0.02145 0.02173 0.02177 Eigenvalues --- 0.02197 0.02207 0.02235 0.02266 0.02364 Eigenvalues --- 0.02478 0.02505 0.02556 0.02612 0.02673 Eigenvalues --- 0.03097 0.03292 0.04428 0.05226 0.05715 Eigenvalues --- 0.05770 0.05938 0.06713 0.06751 0.07478 Eigenvalues --- 0.07785 0.08334 0.09100 0.10251 0.12534 Eigenvalues --- 0.12923 0.12987 0.14491 0.15038 0.15685 Eigenvalues --- 0.15933 0.15989 0.16009 0.16021 0.16061 Eigenvalues --- 0.16159 0.17123 0.18147 0.19822 0.20659 Eigenvalues --- 0.21828 0.21974 0.22752 0.22872 0.23665 Eigenvalues --- 0.23874 0.24367 0.24706 0.24788 0.25069 Eigenvalues --- 0.25783 0.26722 0.27221 0.28038 0.28823 Eigenvalues --- 0.29637 0.30207 0.31343 0.32334 0.32596 Eigenvalues --- 0.33117 0.34154 0.34313 0.34857 0.35009 Eigenvalues --- 0.35064 0.35269 0.35311 0.35411 0.35420 Eigenvalues --- 0.35481 0.35521 0.35603 0.35863 0.35950 Eigenvalues --- 0.36207 0.37349 0.39359 0.40369 0.42236 Eigenvalues --- 0.42670 0.44737 0.45632 0.45859 0.46048 Eigenvalues --- 0.46636 0.47850 0.48317 0.49046 0.50398 Eigenvalues --- 0.51028 0.51342 0.52125 0.52531 0.54196 Eigenvalues --- 0.54521 0.55746 0.56632 0.59229 0.61722 Eigenvalues --- 0.64449 0.68199 1.30002 Eigenvalue 1 is 2.26D-05 Eigenvector: D87 D85 D88 D86 D24 1 0.49587 0.48197 0.48109 0.46719 -0.07745 D25 D23 D92 D19 D83 1 -0.07662 -0.07614 0.07191 0.06049 0.05802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.26915490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40954 0.59046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 -0.00000 -0.00000 0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71742 0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 -0.00000 0.00000 1.94953 A9 1.99870 0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 -0.00000 -0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 -0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 0.00000 2.10818 A26 2.03241 0.00000 0.00000 0.00000 0.00000 2.03241 A27 2.14727 -0.00000 -0.00000 0.00000 0.00000 2.14727 A28 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 0.00000 -0.00000 0.00000 -0.00000 2.07662 A30 2.10650 0.00000 -0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 -0.00000 -0.00000 0.00000 -0.00000 2.08532 A33 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10984 -0.00000 -0.00000 0.00000 0.00000 2.10984 A35 2.07431 0.00000 0.00000 -0.00000 0.00000 2.07431 A36 2.08152 0.00000 -0.00000 -0.00000 -0.00000 2.08152 A37 2.01644 0.00000 -0.00000 0.00000 0.00000 2.01644 A38 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 A39 2.18132 -0.00000 -0.00000 0.00000 0.00000 2.18132 A40 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A41 2.06099 0.00000 0.00000 -0.00000 0.00000 2.06099 A42 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 -0.00000 -0.00000 0.00000 -0.00000 2.08374 A44 2.18380 0.00000 -0.00000 0.00000 0.00000 2.18380 A45 2.03229 -0.00000 0.00000 -0.00000 0.00000 2.03229 A46 2.12908 -0.00000 -0.00000 -0.00000 -0.00000 2.12908 A47 1.93537 0.00000 -0.00000 0.00000 0.00000 1.93537 A48 1.94913 -0.00000 0.00000 -0.00000 0.00000 1.94913 A49 1.99289 0.00000 -0.00000 -0.00000 -0.00000 1.99289 A50 2.19243 0.00000 -0.00000 0.00000 0.00000 2.19243 A51 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A52 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A53 2.10041 0.00000 -0.00000 -0.00000 -0.00000 2.10041 A54 2.25063 0.00000 0.00000 -0.00000 0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 -0.00000 -0.00000 2.07846 A57 2.20815 0.00000 0.00000 0.00000 0.00000 2.20815 A58 2.11653 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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=-7.718006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636953 5.304871 7.292644 2 9 0 -1.112334 7.928885 3.839657 3 9 0 3.889867 9.619476 3.879509 4 8 0 3.111935 5.625455 4.902902 5 1 0 3.256008 5.387752 3.965298 6 7 0 5.261631 7.451530 0.951901 7 7 0 4.353243 6.048888 2.459971 8 7 0 4.952813 7.085695 3.083759 9 7 0 2.052651 7.543064 8.479016 10 7 0 -0.385730 9.409326 15.449998 11 6 0 4.561676 6.314314 1.182952 12 6 0 5.485886 7.911122 2.171132 13 6 0 4.938239 7.172809 4.535970 14 6 0 3.537423 6.927715 5.062587 15 6 0 2.418959 8.006985 4.925737 16 6 0 1.062358 7.512947 4.591967 17 6 0 0.117042 8.365534 4.153004 18 6 0 0.347485 9.796666 4.257203 19 6 0 1.635653 10.182240 4.203036 20 6 0 2.660470 9.346049 4.363885 21 6 0 3.072434 7.578968 6.295717 22 6 0 2.291782 6.919471 7.363199 23 6 0 1.000815 5.525844 8.868922 24 6 0 1.320375 6.766155 9.350006 25 6 0 0.952481 7.318227 10.667599 26 6 0 0.308830 6.531184 11.632027 27 6 0 -0.038693 7.064176 12.862949 28 6 0 0.260164 8.402510 13.146008 29 6 0 0.906778 9.198261 12.194229 30 6 0 1.248605 8.654605 10.965016 31 6 0 -0.097631 8.960190 14.422255 32 1 0 4.195789 5.665605 0.400363 33 1 0 6.011983 8.816037 2.438609 34 1 0 0.832105 6.462138 4.717024 35 1 0 -0.482334 10.433308 4.558913 36 1 0 3.700066 8.372172 6.689685 37 1 0 0.433181 4.738960 9.343544 38 1 0 0.080259 5.490947 11.427529 39 1 0 -0.536237 6.451695 13.606264 40 1 0 1.136149 10.233528 12.420415 41 1 0 1.748924 9.261377 10.219870 42 1 0 5.324478 8.148115 4.821090 43 1 0 5.582465 6.391205 4.947638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134895 0.000000 3 F 5.944824 5.280313 0.000000 4 O 2.826519 4.927547 4.195798 0.000000 5 H 3.701276 5.055250 4.279793 0.977938 0.000000 6 N 7.612586 7.013874 3.892636 4.854499 4.166805 7 N 5.593435 5.942259 3.870259 2.772734 1.976621 8 N 5.646324 6.169956 2.860615 2.971602 2.557199 9 N 2.567058 5.629355 5.370505 4.193792 5.144618 10 N 9.353086 11.726878 12.336982 11.738508 12.701718 11 C 6.848454 6.469877 4.318199 4.051458 3.210099 12 C 6.916408 6.805938 2.895565 4.280477 3.815597 13 C 4.689022 6.137258 2.741570 2.421638 2.518332 14 C 3.349413 4.911022 2.961329 1.379283 1.911734 15 C 3.676303 3.695362 2.420391 2.480408 2.912641 16 C 3.535451 2.338431 3.597203 2.803582 3.117895 17 C 4.640595 1.341720 3.985145 4.127925 4.330765 18 C 5.572508 2.407077 3.566865 5.045603 5.289919 19 C 5.773596 3.572267 2.345816 4.840817 5.066477 20 C 5.094736 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864870 3.266486 2.399522 3.204057 22 C 1.743763 5.002226 4.688283 2.898307 3.849886 23 C 1.714104 5.960999 7.070975 4.494003 5.399120 24 C 2.543287 6.134652 6.683567 4.928246 5.885724 25 C 3.989038 7.159410 7.746106 6.384391 7.345326 26 C 4.700851 8.043277 9.080910 7.345670 8.292891 27 C 6.077108 9.127991 10.132391 8.680940 9.635022 28 C 6.764081 9.418930 10.026154 9.153875 10.116783 29 C 6.302156 8.688325 8.843688 8.413745 9.367719 30 C 4.985764 7.541316 7.623101 7.028298 7.981106 31 C 8.197651 10.681039 11.290895 10.584888 11.548037 32 H 7.360796 6.717689 5.275523 4.631330 3.697182 33 H 7.418276 7.314770 2.687951 4.966169 4.656105 34 H 2.936131 2.588815 4.474385 2.435613 2.755849 35 H 6.185914 2.680740 4.498895 6.012699 6.307553 36 H 3.745441 5.610557 3.080403 3.329106 4.065248 37 H 2.444486 6.546526 8.100851 5.261263 6.108585 38 H 4.422126 8.058637 9.409064 7.195826 8.110545 39 H 6.774936 9.894473 11.146076 9.473138 10.414477 40 H 7.129972 9.164959 8.994838 9.036098 9.973182 41 H 4.922918 7.118248 6.701645 6.583910 7.509723 42 H 5.271665 6.514892 2.260439 3.356464 3.553948 43 H 4.716592 6.957902 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614694 6.142387 0.000000 10 N 15.681851 14.229940 13.668327 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414426 12 C 1.322135 2.198687 1.341038 7.191103 14.596190 13 C 3.609407 2.432116 1.454894 4.900134 12.347577 14 C 4.488320 2.865573 2.438041 3.775605 11.377514 15 C 4.917386 3.695348 3.265283 3.602110 10.981481 16 C 5.557675 4.185546 4.194386 4.011326 11.117106 17 C 6.127745 5.116503 5.115267 4.810137 11.356247 18 C 6.369734 5.772519 5.471324 5.080356 11.223471 19 C 5.583401 5.244823 4.673855 5.042137 11.453276 20 C 4.690083 4.166730 3.464500 4.533707 11.497184 21 C 5.776261 4.323721 3.754439 2.409988 9.955399 22 C 7.085748 5.389728 5.042055 1.300423 8.874952 23 C 9.194675 7.251689 7.177711 2.308151 7.766241 24 C 9.302226 7.562098 7.250004 1.377838 6.863458 25 C 10.629268 8.974495 8.577375 2.459842 5.388399 26 C 11.808572 10.035761 9.744072 3.742498 4.831461 27 C 13.042874 11.337630 10.979442 4.880771 3.508986 28 C 13.214208 11.682646 11.180510 5.072719 2.596002 29 C 12.182190 10.795945 10.189896 4.225578 3.509296 30 C 10.854227 9.421482 8.848551 2.839403 4.832775 31 C 14.575602 13.091302 12.553175 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170878 33 H 2.152953 3.226296 2.128883 7.333709 14.511339 34 H 5.897096 4.202793 4.476227 4.100087 11.196686 35 H 7.409094 6.856494 6.551597 5.490616 10.939543 36 H 6.017328 4.869781 4.028288 2.569650 9.721754 37 H 10.054433 8.029095 8.069643 3.351580 7.731217 38 H 11.850287 9.949210 9.793034 4.098200 5.634811 39 H 13.955209 12.178223 11.885064 5.846546 3.488493 40 H 12.501437 11.272593 10.566405 4.859342 3.489097 41 H 10.075212 8.793099 8.119271 2.464837 5.650918 42 H 3.931895 3.305288 2.070069 4.944832 12.131398 43 H 4.146461 2.795827 2.086341 5.124158 12.451023 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633013 4.123478 2.682263 1.560292 0.000000 16 C 5.030242 5.058318 3.891180 2.586489 1.481837 17 C 5.725687 5.740974 4.981285 3.820166 2.454485 18 C 6.271938 5.857485 5.295032 4.365229 2.817960 19 C 5.713438 4.910285 4.480468 3.866198 2.422313 20 C 4.787937 3.853590 3.152906 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176020 3.880868 2.616200 2.672093 23 C 8.507383 8.406295 6.081963 4.784121 4.869898 24 C 8.798350 8.378463 6.035664 4.829427 4.724479 25 C 10.197680 9.648483 7.314663 6.184706 5.966065 26 C 11.283480 10.872657 8.496890 7.330662 7.183660 27 C 12.575692 12.064544 9.701558 8.582126 8.362314 28 C 12.883256 12.165423 9.875693 8.846307 8.508214 29 C 11.955068 11.094477 8.888423 7.933220 7.519096 30 C 10.589721 9.789776 7.559216 6.561975 6.185632 31 C 14.282470 13.504303 11.238031 10.244411 9.870445 32 H 1.080344 3.137247 4.463871 4.874700 5.396128 33 H 3.152567 1.080367 2.872638 4.071174 4.444118 34 H 5.140157 5.498980 4.171111 2.766753 2.224459 35 H 7.335208 6.905257 6.325662 5.357361 3.799883 36 H 5.941487 4.880475 2.758629 2.181824 2.210454 37 H 9.280166 9.329304 7.023669 5.723073 5.842972 38 H 11.212155 10.989037 8.597803 7.384361 7.353453 39 H 13.429307 13.006080 10.618857 9.477116 9.300735 40 H 12.384469 11.373723 9.272991 8.416184 7.922961 41 H 9.912752 8.976093 6.844016 5.936520 5.481815 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635816 3.734200 4.061905 3.636025 2.650332 22 C 3.089243 4.138350 4.658943 4.589422 3.875576 23 C 4.716429 5.575372 6.319391 6.622351 6.135452 24 C 4.823194 5.569098 6.005593 6.185493 5.771750 25 C 6.079744 6.650922 6.899410 7.103511 6.838574 26 C 7.148014 7.703078 8.065537 8.383351 8.141226 27 C 8.356007 8.808004 9.037394 9.355204 9.204701 28 C 8.637503 8.994219 8.997897 9.221505 9.153000 29 C 7.788380 8.122710 7.979177 8.084468 8.025681 30 C 6.477177 6.911404 6.863751 6.943187 6.785749 31 C 10.003731 10.288694 10.209118 10.436959 10.436801 32 H 5.549830 6.165072 6.837421 6.435419 5.622489 33 H 5.552817 6.155683 6.029549 4.912431 3.901313 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390086 4.380177 3.704263 2.727368 37 H 5.537901 6.339849 7.173464 7.582879 7.140244 38 H 7.195687 7.821977 8.368046 8.753330 8.450702 39 H 9.216253 9.667145 9.968688 10.346728 10.198911 40 H 8.288040 8.536865 8.212848 8.232706 8.247354 41 H 5.933099 6.346057 6.148493 6.087947 5.927110 42 H 4.315275 5.254617 5.273153 4.257591 2.956522 43 H 4.670778 5.865174 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539727 1.475189 0.000000 26 C 6.100129 4.722898 3.020646 2.507201 1.401372 27 C 7.285099 5.974890 4.404463 3.778446 2.422092 28 C 7.450743 6.306169 5.207422 4.267475 2.792398 29 C 6.488807 5.518149 4.955114 3.765077 2.422233 30 C 5.126958 4.131828 3.774143 2.485891 1.400733 31 C 8.831631 7.726843 6.621240 5.705457 4.230392 32 H 6.299055 7.326562 9.052287 9.464424 10.893409 33 H 5.004854 6.456658 8.791251 8.601198 9.775391 34 H 2.959503 3.056477 4.259503 4.668549 6.013046 35 H 4.878537 5.282688 6.697694 6.297010 7.005602 36 H 1.085497 2.132422 4.487384 3.914017 4.948113 37 H 4.931587 3.482929 1.080120 2.212843 2.945405 38 H 6.296701 4.842551 2.719396 2.734986 2.162688 39 H 8.230271 6.869671 5.065781 4.654206 3.406305 40 H 6.950382 6.155802 5.898619 4.635087 3.406623 41 H 4.470028 3.733603 4.042145 2.677023 2.147235 42 H 2.751391 4.143564 6.477292 6.201107 7.347431 43 H 3.086803 4.116138 6.092359 6.138961 7.417148 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916710 13.236423 13.617315 12.743333 11.368022 33 H 11.057370 12.179760 12.161530 11.017319 9.768083 34 H 6.935118 8.214429 8.668330 7.962445 6.634591 35 H 8.116739 8.972451 8.855148 7.858309 6.870087 36 H 6.270284 7.334737 7.315597 6.227751 4.936384 37 H 2.909414 4.244468 5.283017 5.313762 4.315827 38 H 1.084508 2.132986 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611623 9.726769 9.747628 8.659218 7.390339 43 H 8.515391 9.731519 9.979254 9.069437 7.753332 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064601 5.530136 6.128878 0.000000 35 H 9.980159 7.868251 7.020499 4.186041 0.000000 36 H 8.634865 6.864898 4.859385 3.970494 5.126494 37 H 6.625243 9.746609 9.768506 4.953097 7.493761 38 H 4.586466 11.771428 11.271303 6.821977 8.480644 39 H 2.674091 14.050119 13.160008 8.993946 9.884873 40 H 2.674129 13.217753 11.199084 8.582428 8.028861 41 H 4.600057 10.739620 8.883694 6.241603 6.196641 42 H 11.056270 5.194191 2.568073 4.799454 6.245791 43 H 11.341585 4.809062 3.515611 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622057 2.243443 0.000000 39 H 8.335080 4.695106 2.459673 0.000000 40 H 6.548250 6.336527 4.959113 4.301787 0.000000 41 H 4.130356 4.790760 4.296397 4.958220 2.482533 42 H 2.486074 7.483295 8.843496 10.696033 8.924169 43 H 3.240739 6.969148 8.548318 10.602546 9.506607 41 42 43 41 H 0.000000 42 H 6.570446 0.000000 43 H 7.122524 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276230 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487827096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000012 -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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 1082. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000000154 -0.000001087 2 9 0.000000066 0.000001536 0.000000047 3 9 0.000000115 0.000001313 0.000001006 4 8 -0.000000014 0.000000882 -0.000000878 5 1 -0.000000003 0.000001324 -0.000000977 6 7 0.000000172 0.000002630 0.000000080 7 7 0.000000042 0.000001933 -0.000000649 8 7 0.000000121 0.000001689 -0.000000158 9 7 -0.000000086 -0.000000726 0.000000042 10 7 -0.000000187 -0.000003833 0.000000778 11 6 0.000000135 0.000002561 -0.000000544 12 6 0.000000157 0.000002066 0.000000221 13 6 0.000000047 0.000000987 -0.000000088 14 6 0.000000045 0.000000781 -0.000000284 15 6 0.000000044 0.000000951 0.000000188 16 6 0.000000093 0.000001095 -0.000000050 17 6 0.000000132 0.000001301 0.000000328 18 6 0.000000157 0.000001328 0.000000922 19 6 0.000000281 0.000001225 0.000001198 20 6 0.000000150 0.000001187 0.000000805 21 6 0.000000008 0.000000266 0.000000011 22 6 -0.000000026 -0.000000254 -0.000000338 23 6 -0.000000134 -0.000000817 -0.000000983 24 6 -0.000000096 -0.000001081 -0.000000370 25 6 -0.000000114 -0.000001683 -0.000000184 26 6 -0.000000148 -0.000002080 -0.000000571 27 6 -0.000000189 -0.000002675 -0.000000301 28 6 -0.000000151 -0.000002793 0.000000322 29 6 -0.000000103 -0.000002386 0.000000692 30 6 -0.000000105 -0.000001885 0.000000454 31 6 -0.000000166 -0.000003388 0.000000549 32 1 0.000000116 0.000002925 -0.000000822 33 1 0.000000172 0.000001894 0.000000675 34 1 0.000000017 0.000001071 -0.000000562 35 1 0.000000151 0.000001202 0.000001248 36 1 0.000000038 0.000000049 0.000000410 37 1 -0.000000182 -0.000001056 -0.000001366 38 1 -0.000000206 -0.000002010 -0.000001019 39 1 -0.000000231 -0.000002987 -0.000000593 40 1 -0.000000075 -0.000002496 0.000001189 41 1 -0.000000046 -0.000001504 0.000000759 42 1 0.000000082 0.000000844 0.000000349 43 1 0.000000017 0.000000766 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 91 DE= 2.82D-11 DEPred=-7.72D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00009 0.00179 0.00200 0.00436 0.00772 Eigenvalues --- 0.00952 0.01262 0.01536 0.01587 0.01718 Eigenvalues --- 0.01804 0.01860 0.01934 0.02009 0.02091 Eigenvalues --- 0.02102 0.02145 0.02156 0.02174 0.02175 Eigenvalues --- 0.02197 0.02206 0.02231 0.02255 0.02368 Eigenvalues --- 0.02468 0.02512 0.02545 0.02587 0.02683 Eigenvalues --- 0.03060 0.03333 0.04463 0.05250 0.05672 Eigenvalues --- 0.05733 0.05968 0.06716 0.06771 0.07471 Eigenvalues --- 0.07805 0.08294 0.09112 0.10288 0.12145 Eigenvalues --- 0.13028 0.13395 0.14526 0.15104 0.15861 Eigenvalues --- 0.15976 0.16005 0.16022 0.16042 0.16071 Eigenvalues --- 0.16178 0.17111 0.18210 0.20341 0.20596 Eigenvalues --- 0.21845 0.21991 0.22776 0.23089 0.23706 Eigenvalues --- 0.23893 0.24334 0.24696 0.24819 0.24987 Eigenvalues --- 0.25925 0.27137 0.27600 0.28579 0.28990 Eigenvalues --- 0.29525 0.30332 0.30608 0.32077 0.32778 Eigenvalues --- 0.33167 0.33930 0.34365 0.34767 0.34943 Eigenvalues --- 0.35000 0.35288 0.35304 0.35414 0.35455 Eigenvalues --- 0.35482 0.35516 0.35599 0.35840 0.35950 Eigenvalues --- 0.36206 0.36750 0.39007 0.40353 0.42295 Eigenvalues --- 0.42666 0.44482 0.45799 0.45914 0.46161 Eigenvalues --- 0.46556 0.47260 0.47977 0.49308 0.50738 Eigenvalues --- 0.50924 0.51412 0.51875 0.52518 0.54048 Eigenvalues --- 0.54671 0.55257 0.56554 0.59163 0.61094 Eigenvalues --- 0.64041 0.68843 1.29957 Eigenvalue 1 is 9.13D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50079 0.49641 0.48183 0.47745 0.06401 D90 D83 D99 D76 D4 1 0.05965 0.05782 -0.04947 -0.04754 -0.04707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-9.97782221D-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: 0.59592 0.40408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54305 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 -0.00000 -0.00000 0.00000 -0.00000 1.88806 A17 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 -0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 0.00000 -0.00000 1.87339 A20 1.91057 0.00000 -0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 0.00000 -0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 0.00000 -0.00000 0.00000 2.00184 A24 2.11754 -0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 -0.00000 0.00000 0.00000 2.10818 A26 2.03241 -0.00000 -0.00000 0.00000 -0.00000 2.03241 A27 2.14727 -0.00000 -0.00000 -0.00000 -0.00000 2.14727 A28 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A30 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 0.00000 0.00000 2.08532 A33 2.09756 0.00000 -0.00000 -0.00000 -0.00000 2.09756 A34 2.10984 0.00000 -0.00000 -0.00000 -0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 -0.00000 0.00000 0.00000 0.00000 2.08152 A37 2.01644 -0.00000 -0.00000 0.00000 0.00000 2.01644 A38 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 A39 2.18132 0.00000 -0.00000 -0.00000 -0.00000 2.18132 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-0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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=-2.143237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636951 5.304872 7.292644 2 9 0 -1.112333 7.928887 3.839655 3 9 0 3.889870 9.619476 3.879510 4 8 0 3.111933 5.625455 4.902902 5 1 0 3.256006 5.387752 3.965297 6 7 0 5.261631 7.451530 0.951901 7 7 0 4.353241 6.048888 2.459971 8 7 0 4.952813 7.085694 3.083760 9 7 0 2.052651 7.543063 8.479016 10 7 0 -0.385730 9.409325 15.449998 11 6 0 4.561675 6.314315 1.182951 12 6 0 5.485886 7.911120 2.171133 13 6 0 4.938239 7.172807 4.535970 14 6 0 3.537423 6.927715 5.062587 15 6 0 2.418960 8.006985 4.925737 16 6 0 1.062359 7.512948 4.591967 17 6 0 0.117043 8.365536 4.153003 18 6 0 0.347487 9.796667 4.257202 19 6 0 1.635656 10.182241 4.203036 20 6 0 2.660472 9.346049 4.363886 21 6 0 3.072434 7.578968 6.295717 22 6 0 2.291782 6.919471 7.363199 23 6 0 1.000813 5.525845 8.868922 24 6 0 1.320375 6.766155 9.350006 25 6 0 0.952481 7.318227 10.667599 26 6 0 0.308836 6.531182 11.632030 27 6 0 -0.038687 7.064174 12.862952 28 6 0 0.260164 8.402510 13.146008 29 6 0 0.906772 9.198263 12.194226 30 6 0 1.248599 8.654606 10.965014 31 6 0 -0.097631 8.960190 14.422255 32 1 0 4.195787 5.665607 0.400362 33 1 0 6.011985 8.816034 2.438610 34 1 0 0.832105 6.462140 4.717024 35 1 0 -0.482332 10.433311 4.558911 36 1 0 3.700066 8.372172 6.689685 37 1 0 0.433178 4.738962 9.343543 38 1 0 0.080270 5.490943 11.427534 39 1 0 -0.536226 6.451691 13.606269 40 1 0 1.136138 10.233531 12.420411 41 1 0 1.748914 9.261380 10.219866 42 1 0 5.324479 8.148112 4.821090 43 1 0 5.582464 6.391202 4.947638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134895 0.000000 3 F 5.944824 5.280313 0.000000 4 O 2.826519 4.927547 4.195798 0.000000 5 H 3.701276 5.055249 4.279793 0.977938 0.000000 6 N 7.612586 7.013872 3.892635 4.854499 4.166805 7 N 5.593435 5.942258 3.870259 2.772734 1.976621 8 N 5.646324 6.169955 2.860615 2.971602 2.557200 9 N 2.567058 5.629356 5.370504 4.193792 5.144617 10 N 9.353086 11.726880 12.336981 11.738508 12.701718 11 C 6.848454 6.469875 4.318199 4.051458 3.210099 12 C 6.916408 6.805937 2.895565 4.280477 3.815597 13 C 4.689022 6.137257 2.741570 2.421638 2.518332 14 C 3.349413 4.911022 2.961328 1.379283 1.911734 15 C 3.676303 3.695362 2.420391 2.480408 2.912641 16 C 3.535451 2.338431 3.597203 2.803582 3.117895 17 C 4.640596 1.341720 3.985145 4.127924 4.330764 18 C 5.572509 2.407077 3.566865 5.045603 5.289918 19 C 5.773596 3.572267 2.345816 4.840817 5.066476 20 C 5.094736 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864870 3.266486 2.399522 3.204057 22 C 1.743763 5.002227 4.688283 2.898307 3.849886 23 C 1.714104 5.961000 7.070975 4.494003 5.399120 24 C 2.543287 6.134653 6.683567 4.928246 5.885724 25 C 3.989038 7.159412 7.746106 6.384391 7.345326 26 C 4.700851 8.043283 9.080910 7.345669 8.292891 27 C 6.077108 9.127997 10.132391 8.680940 9.635022 28 C 6.764080 9.418932 10.026154 9.153875 10.116783 29 C 6.302156 8.688323 8.843687 8.413745 9.367720 30 C 4.985764 7.541313 7.623100 7.028298 7.981106 31 C 8.197651 10.681040 11.290894 10.584888 11.548037 32 H 7.360796 6.717687 5.275522 4.631330 3.697182 33 H 7.418276 7.314770 2.687951 4.966169 4.656105 34 H 2.936131 2.588814 4.474386 2.435613 2.755849 35 H 6.185915 2.680740 4.498895 6.012699 6.307552 36 H 3.745441 5.610557 3.080402 3.329106 4.065248 37 H 2.444486 6.546527 8.100851 5.261263 6.108585 38 H 4.422126 8.058646 9.409064 7.195825 8.110544 39 H 6.774936 9.894481 11.146076 9.473137 10.414477 40 H 7.129972 9.164953 8.994837 9.036099 9.973183 41 H 4.922918 7.118241 6.701644 6.583911 7.509724 42 H 5.271665 6.514892 2.260439 3.356464 3.553948 43 H 4.716592 6.957902 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614694 6.142387 0.000000 10 N 15.681851 14.229940 13.668327 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414426 12 C 1.322135 2.198687 1.341038 7.191103 14.596190 13 C 3.609407 2.432116 1.454894 4.900134 12.347577 14 C 4.488320 2.865573 2.438041 3.775605 11.377514 15 C 4.917385 3.695347 3.265283 3.602110 10.981481 16 C 5.557674 4.185545 4.194386 4.011326 11.117106 17 C 6.127744 5.116502 5.115266 4.810138 11.356248 18 C 6.369732 5.772518 5.471323 5.080358 11.223472 19 C 5.583400 5.244822 4.673854 5.042137 11.453277 20 C 4.690082 4.166729 3.464500 4.533707 11.497184 21 C 5.776261 4.323721 3.754439 2.409988 9.955399 22 C 7.085748 5.389728 5.042055 1.300423 8.874952 23 C 9.194675 7.251689 7.177711 2.308151 7.766241 24 C 9.302225 7.562098 7.250004 1.377838 6.863458 25 C 10.629268 8.974495 8.577375 2.459842 5.388399 26 C 11.808572 10.035760 9.744071 3.742498 4.831461 27 C 13.042873 11.337630 10.979442 4.880771 3.508986 28 C 13.214208 11.682646 11.180510 5.072719 2.596002 29 C 12.182190 10.795946 10.189897 4.225578 3.509296 30 C 10.854227 9.421482 8.848551 2.839404 4.832775 31 C 14.575602 13.091302 12.553175 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170877 33 H 2.152953 3.226296 2.128883 7.333709 14.511339 34 H 5.897096 4.202793 4.476227 4.100087 11.196685 35 H 7.409092 6.856492 6.551596 5.490618 10.939545 36 H 6.017328 4.869781 4.028287 2.569650 9.721754 37 H 10.054434 8.029095 8.069643 3.351580 7.731216 38 H 11.850286 9.949209 9.793032 4.098200 5.634811 39 H 13.955209 12.178222 11.885063 5.846546 3.488493 40 H 12.501438 11.272593 10.566407 4.859342 3.489097 41 H 10.075212 8.793099 8.119273 2.464838 5.650918 42 H 3.931895 3.305288 2.070069 4.944832 12.131398 43 H 4.146461 2.795828 2.086341 5.124158 12.451023 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633012 4.123478 2.682264 1.560292 0.000000 16 C 5.030241 5.058318 3.891180 2.586489 1.481837 17 C 5.725685 5.740974 4.981284 3.820166 2.454485 18 C 6.271936 5.857484 5.295032 4.365229 2.817961 19 C 5.713436 4.910284 4.480468 3.866198 2.422313 20 C 4.787936 3.853589 3.152906 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880868 2.616200 2.672093 23 C 8.507383 8.406295 6.081963 4.784121 4.869898 24 C 8.798350 8.378463 6.035664 4.829427 4.724479 25 C 10.197680 9.648483 7.314663 6.184706 5.966065 26 C 11.283480 10.872656 8.496888 7.330661 7.183661 27 C 12.575692 12.064544 9.701557 8.582125 8.362315 28 C 12.883256 12.165423 9.875693 8.846307 8.508214 29 C 11.955068 11.094477 8.888424 7.933221 7.519095 30 C 10.589721 9.789776 7.559218 6.561975 6.185631 31 C 14.282470 13.504303 11.238032 10.244411 9.870445 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071174 4.444118 34 H 5.140157 5.498981 4.171111 2.766753 2.224459 35 H 7.335205 6.905256 6.325662 5.357361 3.799883 36 H 5.941487 4.880475 2.758629 2.181824 2.210454 37 H 9.280166 9.329304 7.023669 5.723073 5.842972 38 H 11.212154 10.989035 8.597801 7.384360 7.353455 39 H 13.429307 13.006079 10.618855 9.477115 9.300737 40 H 12.384469 11.373724 9.272994 8.416185 7.922959 41 H 9.912752 8.976094 6.844019 5.936521 5.481813 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635816 3.734200 4.061905 3.636025 2.650332 22 C 3.089243 4.138351 4.658944 4.589423 3.875576 23 C 4.716430 5.575373 6.319392 6.622352 6.135452 24 C 4.823194 5.569099 6.005595 6.185494 5.771751 25 C 6.079745 6.650923 6.899411 7.103512 6.838574 26 C 7.148017 7.703083 8.065543 8.383355 8.141228 27 C 8.356009 8.808008 9.037399 9.355208 9.204702 28 C 8.637503 8.994220 8.997899 9.221506 9.153001 29 C 7.788378 8.122708 7.979176 8.084467 8.025680 30 C 6.477175 6.911402 6.863749 6.943186 6.785748 31 C 10.003732 10.288695 10.209120 10.436960 10.436801 32 H 5.549829 6.165069 6.837418 6.435416 5.622488 33 H 5.552817 6.155682 6.029548 4.912430 3.901313 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390086 4.380177 3.704263 2.727368 37 H 5.537901 6.339849 7.173465 7.582879 7.140244 38 H 7.195692 7.821984 8.368054 8.753335 8.450705 39 H 9.216256 9.667151 9.968695 10.346732 10.198913 40 H 8.288036 8.536861 8.212844 8.232703 8.247352 41 H 5.933095 6.346051 6.148487 6.087943 5.927108 42 H 4.315275 5.254617 5.273154 4.257591 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539727 1.475189 0.000000 26 C 6.100128 4.722898 3.020646 2.507201 1.401372 27 C 7.285099 5.974890 4.404463 3.778446 2.422092 28 C 7.450743 6.306169 5.207421 4.267475 2.792398 29 C 6.488807 5.518150 4.955113 3.765077 2.422233 30 C 5.126959 4.131828 3.774142 2.485891 1.400732 31 C 8.831631 7.726843 6.621240 5.705457 4.230392 32 H 6.299054 7.326561 9.052286 9.464424 10.893409 33 H 5.004854 6.456658 8.791251 8.601197 9.775391 34 H 2.959503 3.056477 4.259503 4.668549 6.013046 35 H 4.878538 5.282689 6.697696 6.297012 7.005605 36 H 1.085497 2.132422 4.487384 3.914016 4.948113 37 H 4.931587 3.482929 1.080120 2.212843 2.945405 38 H 6.296701 4.842551 2.719396 2.734986 2.162688 39 H 8.230270 6.869671 5.065781 4.654206 3.406305 40 H 6.950383 6.155803 5.898619 4.635087 3.406622 41 H 4.470029 3.733603 4.042144 2.677023 2.147234 42 H 2.751391 4.143564 6.477292 6.201107 7.347431 43 H 3.086803 4.116138 6.092359 6.138961 7.417148 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916710 13.236423 13.617315 12.743332 11.368021 33 H 11.057369 12.179760 12.161530 11.017320 9.768084 34 H 6.935120 8.214430 8.668330 7.962443 6.634588 35 H 8.116746 8.972458 8.855150 7.858307 6.870085 36 H 6.270283 7.334736 7.315597 6.227752 4.936385 37 H 2.909414 4.244468 5.283017 5.313761 4.315826 38 H 1.084508 2.132986 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611622 9.726768 9.747629 8.659220 7.390340 43 H 8.515389 9.731517 9.979255 9.069440 7.753335 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064600 5.530135 6.128878 0.000000 35 H 9.980162 7.868248 7.020499 4.186041 0.000000 36 H 8.634866 6.864898 4.859385 3.970494 5.126494 37 H 6.625243 9.746609 9.768506 4.953097 7.493762 38 H 4.586466 11.771427 11.271301 6.821981 8.480654 39 H 2.674091 14.050119 13.160007 8.993949 9.884882 40 H 2.674129 13.217752 11.199086 8.582424 8.028856 41 H 4.600057 10.739620 8.883695 6.241599 6.196635 42 H 11.056270 5.194191 2.568072 4.799454 6.245792 43 H 11.341585 4.809062 3.515611 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622055 2.243444 0.000000 39 H 8.335079 4.695106 2.459673 0.000000 40 H 6.548252 6.336526 4.959113 4.301787 0.000000 41 H 4.130359 4.790759 4.296397 4.958220 2.482533 42 H 2.486074 7.483295 8.843493 10.696031 8.924172 43 H 3.240739 6.969148 8.548313 10.602543 9.506611 41 42 43 41 H 0.000000 42 H 6.570450 0.000000 43 H 7.122529 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276230 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487973421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2007 1920. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000000178 -0.000001091 2 9 0.000000053 0.000001539 0.000000047 3 9 0.000000083 0.000001306 0.000001011 4 8 -0.000000007 0.000000868 -0.000000880 5 1 -0.000000001 0.000001326 -0.000000964 6 7 0.000000179 0.000002641 0.000000124 7 7 0.000000032 0.000001885 -0.000000661 8 7 0.000000136 0.000001743 -0.000000156 9 7 -0.000000109 -0.000000738 0.000000085 10 7 -0.000000182 -0.000003833 0.000000786 11 6 0.000000137 0.000002556 -0.000000554 12 6 0.000000153 0.000002075 0.000000183 13 6 0.000000059 0.000000989 -0.000000078 14 6 -0.000000001 0.000000779 -0.000000306 15 6 0.000000043 0.000000998 0.000000171 16 6 0.000000117 0.000001097 -0.000000045 17 6 0.000000129 0.000001225 0.000000324 18 6 0.000000181 0.000001376 0.000000940 19 6 0.000000343 0.000001185 0.000001189 20 6 0.000000131 0.000001202 0.000000790 21 6 0.000000015 0.000000278 0.000000009 22 6 -0.000000031 -0.000000255 -0.000000353 23 6 -0.000000114 -0.000000782 -0.000000965 24 6 -0.000000125 -0.000001067 -0.000000347 25 6 -0.000000111 -0.000001687 -0.000000197 26 6 -0.000000150 -0.000002049 -0.000000635 27 6 -0.000000238 -0.000002727 -0.000000326 28 6 -0.000000146 -0.000002798 0.000000312 29 6 -0.000000035 -0.000002360 0.000000652 30 6 -0.000000085 -0.000001944 0.000000454 31 6 -0.000000187 -0.000003361 0.000000605 32 1 0.000000122 0.000002920 -0.000000817 33 1 0.000000159 0.000001885 0.000000677 34 1 0.000000017 0.000001075 -0.000000568 35 1 0.000000127 0.000001215 0.000001259 36 1 0.000000046 0.000000045 0.000000419 37 1 -0.000000177 -0.000001058 -0.000001369 38 1 -0.000000238 -0.000001997 -0.000001021 39 1 -0.000000265 -0.000002978 -0.000000594 40 1 -0.000000047 -0.000002498 0.000001212 41 1 -0.000000021 -0.000001509 0.000000783 42 1 0.000000083 0.000000844 0.000000348 43 1 0.000000017 0.000000763 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000033 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 92 DE= -1.64D-11 DEPred=-2.14D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00002 0.00134 0.00244 0.00396 0.00734 Eigenvalues --- 0.00900 0.01304 0.01540 0.01558 0.01733 Eigenvalues --- 0.01794 0.01857 0.01932 0.01998 0.02083 Eigenvalues --- 0.02092 0.02108 0.02145 0.02172 0.02176 Eigenvalues --- 0.02197 0.02207 0.02234 0.02265 0.02365 Eigenvalues --- 0.02460 0.02507 0.02554 0.02615 0.02670 Eigenvalues --- 0.03063 0.03289 0.04455 0.05226 0.05725 Eigenvalues --- 0.05767 0.05934 0.06643 0.06745 0.07468 Eigenvalues --- 0.07818 0.08219 0.09085 0.10176 0.12546 Eigenvalues --- 0.12919 0.12994 0.14491 0.14928 0.15690 Eigenvalues --- 0.15927 0.15990 0.16009 0.16021 0.16061 Eigenvalues --- 0.16156 0.17049 0.18173 0.19836 0.20652 Eigenvalues --- 0.21843 0.21971 0.22746 0.22890 0.23666 Eigenvalues --- 0.23828 0.24284 0.24706 0.24788 0.25043 Eigenvalues --- 0.25790 0.26786 0.27203 0.27992 0.28818 Eigenvalues --- 0.29650 0.30131 0.31237 0.32279 0.32606 Eigenvalues --- 0.33123 0.34237 0.34310 0.34781 0.34959 Eigenvalues --- 0.35071 0.35262 0.35334 0.35414 0.35423 Eigenvalues --- 0.35483 0.35523 0.35605 0.35854 0.35951 Eigenvalues --- 0.36201 0.37249 0.39093 0.40371 0.42237 Eigenvalues --- 0.42649 0.44818 0.45509 0.45843 0.46037 Eigenvalues --- 0.46695 0.47815 0.48447 0.49093 0.50265 Eigenvalues --- 0.51106 0.51420 0.52020 0.52423 0.54266 Eigenvalues --- 0.54531 0.55843 0.56645 0.59230 0.61684 Eigenvalues --- 0.64663 0.67794 1.30067 Eigenvalue 1 is 1.90D-05 Eigenvector: D87 D85 D88 D86 D24 1 0.49521 0.48155 0.47987 0.46621 -0.07959 D25 D23 D92 D19 D83 1 -0.07869 -0.07761 0.07210 0.06133 0.05833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.21293842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40034 0.59966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54305 0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71742 0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 -0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 -0.00000 0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 -0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 0.00000 0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A16 1.88806 -0.00000 0.00000 -0.00000 -0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 -0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 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-0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.701024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636947 5.304875 7.292642 2 9 0 -1.112335 7.928885 3.839654 3 9 0 3.889866 9.619476 3.879504 4 8 0 3.111933 5.625456 4.902903 5 1 0 3.256008 5.387752 3.965298 6 7 0 5.261637 7.451526 0.951903 7 7 0 4.353247 6.048885 2.459973 8 7 0 4.952815 7.085694 3.083761 9 7 0 2.052649 7.543065 8.479016 10 7 0 -0.385723 9.409321 15.450002 11 6 0 4.561683 6.314310 1.182954 12 6 0 5.485888 7.911120 2.171134 13 6 0 4.938238 7.172810 4.535972 14 6 0 3.537421 6.927717 5.062586 15 6 0 2.418958 8.006986 4.925735 16 6 0 1.062356 7.512948 4.591965 17 6 0 0.117040 8.365534 4.153001 18 6 0 0.347483 9.796667 4.257200 19 6 0 1.635652 10.182240 4.203033 20 6 0 2.660469 9.346050 4.363882 21 6 0 3.072431 7.578971 6.295716 22 6 0 2.291779 6.919473 7.363197 23 6 0 1.000810 5.525847 8.868920 24 6 0 1.320373 6.766157 9.350005 25 6 0 0.952480 7.318228 10.667599 26 6 0 0.308833 6.531183 11.632028 27 6 0 -0.038689 7.064174 12.862951 28 6 0 0.260167 8.402508 13.146011 29 6 0 0.906778 9.198260 12.194230 30 6 0 1.248603 8.654605 10.965017 31 6 0 -0.097625 8.960187 14.422258 32 1 0 4.195798 5.665599 0.400365 33 1 0 6.011984 8.816036 2.438610 34 1 0 0.832104 6.462139 4.717022 35 1 0 -0.482335 10.433310 4.558910 36 1 0 3.700062 8.372175 6.689684 37 1 0 0.433175 4.738963 9.343541 38 1 0 0.080262 5.490946 11.427530 39 1 0 -0.536230 6.451692 13.606267 40 1 0 1.136148 10.233527 12.420417 41 1 0 1.748921 9.261379 10.219870 42 1 0 5.324475 8.148117 4.821091 43 1 0 5.582463 6.391207 4.947641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134892 0.000000 3 F 5.944824 5.280312 0.000000 4 O 2.826519 4.927548 4.195797 0.000000 5 H 3.701276 5.055252 4.279792 0.977938 0.000000 6 N 7.612586 7.013879 3.892635 4.854499 4.166805 7 N 5.593435 5.942264 3.870259 2.772734 1.976622 8 N 5.646324 6.169959 2.860614 2.971602 2.557199 9 N 2.567058 5.629357 5.370508 4.193792 5.144618 10 N 9.353086 11.726886 12.336987 11.738507 12.701718 11 C 6.848454 6.469884 4.318199 4.051458 3.210099 12 C 6.916408 6.805941 2.895565 4.280477 3.815596 13 C 4.689022 6.137259 2.741570 2.421638 2.518332 14 C 3.349412 4.911022 2.961329 1.379283 1.911734 15 C 3.676302 3.695362 2.420391 2.480408 2.912641 16 C 3.535449 2.338431 3.597203 2.803582 3.117896 17 C 4.640593 1.341720 3.985145 4.127925 4.330767 18 C 5.572506 2.407077 3.566865 5.045603 5.289920 19 C 5.773594 3.572267 2.345816 4.840817 5.066477 20 C 5.094735 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864869 3.266487 2.399523 3.204058 22 C 1.743763 5.002226 4.688285 2.898307 3.849886 23 C 1.714104 5.960998 7.070977 4.494002 5.399120 24 C 2.543287 6.134653 6.683570 4.928246 5.885724 25 C 3.989038 7.159414 7.746110 6.384391 7.345326 26 C 4.700851 8.043282 9.080913 7.345669 8.292890 27 C 6.077108 9.127997 10.132395 8.680939 9.635022 28 C 6.764080 9.418936 10.026159 9.153875 10.116783 29 C 6.302156 8.688330 8.843693 8.413745 9.367720 30 C 4.985764 7.541319 7.623105 7.028298 7.981106 31 C 8.197651 10.681046 11.290900 10.584887 11.548037 32 H 7.360796 6.717697 5.275523 4.631330 3.697182 33 H 7.418276 7.314772 2.687950 4.966168 4.656104 34 H 2.936129 2.588815 4.474385 2.435614 2.755850 35 H 6.185911 2.680740 4.498895 6.012699 6.307554 36 H 3.745441 5.610557 3.080405 3.329106 4.065248 37 H 2.444486 6.546524 8.100853 5.261263 6.108585 38 H 4.422126 8.058642 9.409067 7.195824 8.110544 39 H 6.774936 9.894480 11.146080 9.473137 10.414476 40 H 7.129972 9.164963 8.994844 9.036098 9.973183 41 H 4.922918 7.118249 6.701650 6.583910 7.509724 42 H 5.271665 6.514892 2.260440 3.356464 3.553948 43 H 4.716592 6.957903 3.798358 2.586870 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614695 6.142387 0.000000 10 N 15.681853 14.229941 13.668326 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414428 12 C 1.322135 2.198687 1.341038 7.191103 14.596190 13 C 3.609407 2.432116 1.454894 4.900133 12.347575 14 C 4.488320 2.865573 2.438041 3.775605 11.377514 15 C 4.917388 3.695350 3.265284 3.602112 10.981484 16 C 5.557678 4.185550 4.194388 4.011327 11.117110 17 C 6.127750 5.116508 5.115269 4.810139 11.356254 18 C 6.369739 5.772523 5.471326 5.080358 11.223478 19 C 5.583405 5.244826 4.673856 5.042139 11.453283 20 C 4.690085 4.166732 3.464501 4.533709 11.497189 21 C 5.776262 4.323722 3.754440 2.409988 9.955399 22 C 7.085749 5.389729 5.042055 1.300423 8.874952 23 C 9.194675 7.251689 7.177710 2.308151 7.766241 24 C 9.302226 7.562099 7.250003 1.377838 6.863458 25 C 10.629269 8.974495 8.577374 2.459842 5.388399 26 C 11.808572 10.035760 9.744071 3.742498 4.831461 27 C 13.042874 11.337630 10.979441 4.880771 3.508986 28 C 13.214209 11.682647 11.180510 5.072719 2.596002 29 C 12.182192 10.795946 10.189896 4.225578 3.509296 30 C 10.854229 9.421483 8.848551 2.839404 4.832775 31 C 14.575604 13.091303 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170880 33 H 2.152953 3.226296 2.128882 7.333709 14.511339 34 H 5.897099 4.202796 4.476228 4.100089 11.196690 35 H 7.409099 6.856498 6.551599 5.490618 10.939551 36 H 6.017329 4.869782 4.028288 2.569650 9.721753 37 H 10.054434 8.029095 8.069643 3.351580 7.731216 38 H 11.850287 9.949210 9.793032 4.098200 5.634811 39 H 13.955209 12.178222 11.885062 5.846546 3.488493 40 H 12.501440 11.272594 10.566406 4.859342 3.489097 41 H 10.075215 8.793101 8.119272 2.464838 5.650918 42 H 3.931895 3.305288 2.070069 4.944831 12.131396 43 H 4.146460 2.795827 2.086341 5.124155 12.451018 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622720 1.516470 0.000000 15 C 4.633016 4.123479 2.682263 1.560292 0.000000 16 C 5.030246 5.058320 3.891180 2.586489 1.481838 17 C 5.725692 5.740977 4.981285 3.820166 2.454485 18 C 6.271943 5.857488 5.295032 4.365229 2.817961 19 C 5.713442 4.910287 4.480468 3.866197 2.422312 20 C 4.787940 3.853591 3.152906 2.665627 1.472106 21 C 5.473351 4.790331 2.596709 1.470019 1.577046 22 C 6.611664 6.176020 3.880867 2.616200 2.672093 23 C 8.507383 8.406295 6.081962 4.784121 4.869898 24 C 8.798351 8.378463 6.035663 4.829427 4.724480 25 C 10.197681 9.648483 7.314661 6.184706 5.966067 26 C 11.283480 10.872656 8.496887 7.330661 7.183662 27 C 12.575693 12.064544 9.701556 8.582125 8.362316 28 C 12.883258 12.165424 9.875691 8.846307 8.508217 29 C 11.955070 11.094478 8.888421 7.933221 7.519099 30 C 10.589723 9.789777 7.559215 6.561975 6.185634 31 C 14.282472 13.504304 11.238029 10.244411 9.870448 32 H 1.080343 3.137247 4.463871 4.874701 5.396131 33 H 3.152567 1.080367 2.872637 4.071174 4.444118 34 H 5.140161 5.498982 4.171111 2.766753 2.224459 35 H 7.335214 6.905259 6.325662 5.357361 3.799883 36 H 5.941488 4.880476 2.758629 2.181825 2.210455 37 H 9.280166 9.329304 7.023669 5.723072 5.842972 38 H 11.212155 10.989036 8.597800 7.384360 7.353455 39 H 13.429308 13.006080 10.618854 9.477115 9.300738 40 H 12.384471 11.373725 9.272990 8.416185 7.922963 41 H 9.912754 8.976094 6.844016 5.936521 5.481817 42 H 4.144965 2.665425 1.087058 2.177443 2.910825 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635816 3.734199 4.061904 3.636024 2.650333 22 C 3.089243 4.138350 4.658943 4.589422 3.875577 23 C 4.716429 5.575371 6.319391 6.622351 6.135453 24 C 4.823195 5.569099 6.005595 6.185495 5.771752 25 C 6.079747 6.650925 6.899413 7.103514 6.838577 26 C 7.148017 7.703082 8.065542 8.383355 8.141229 27 C 8.356010 8.808009 9.037401 9.355210 9.204705 28 C 8.637507 8.994224 8.997903 9.221511 9.153005 29 C 7.788383 8.122714 7.979183 8.084473 8.025685 30 C 6.477180 6.911407 6.863755 6.943191 6.785753 31 C 10.003736 10.288699 10.209126 10.436965 10.436806 32 H 5.549835 6.165079 6.837428 6.435423 5.622492 33 H 5.552818 6.155684 6.029550 4.912431 3.901313 34 H 1.082984 2.110059 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390086 4.380176 3.704263 2.727369 37 H 5.537900 6.339847 7.173464 7.582878 7.140244 38 H 7.195690 7.821981 8.368051 8.753334 8.450705 39 H 9.216257 9.667150 9.968695 10.346733 10.198915 40 H 8.288043 8.536870 8.212853 8.232711 8.247359 41 H 5.933101 6.346059 6.148495 6.087951 5.927114 42 H 4.315275 5.254616 5.273153 4.257590 2.956521 43 H 4.670779 5.865174 6.283222 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539727 1.475189 0.000000 26 C 6.100128 4.722898 3.020646 2.507201 1.401372 27 C 7.285099 5.974890 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207421 4.267475 2.792398 29 C 6.488807 5.518150 4.955113 3.765077 2.422233 30 C 5.126959 4.131828 3.774142 2.485891 1.400732 31 C 8.831631 7.726843 6.621240 5.705457 4.230392 32 H 6.299056 7.326563 9.052287 9.464426 10.893411 33 H 5.004854 6.456658 8.791251 8.601197 9.775391 34 H 2.959503 3.056477 4.259503 4.668551 6.013049 35 H 4.878536 5.282687 6.697694 6.297012 7.005606 36 H 1.085497 2.132422 4.487384 3.914016 4.948113 37 H 4.931587 3.482929 1.080120 2.212843 2.945405 38 H 6.296701 4.842551 2.719396 2.734986 2.162688 39 H 8.230271 6.869671 5.065781 4.654206 3.406305 40 H 6.950383 6.155803 5.898619 4.635087 3.406623 41 H 4.470029 3.733603 4.042145 2.677023 2.147234 42 H 2.751391 4.143564 6.477291 6.201106 7.347430 43 H 3.086802 4.116137 6.092358 6.138958 7.417144 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916711 13.236425 13.617318 12.743335 11.368024 33 H 11.057369 12.179760 12.161530 11.017320 9.768084 34 H 6.935121 8.214432 8.668333 7.962448 6.634593 35 H 8.116744 8.972458 8.855155 7.858314 6.870090 36 H 6.270283 7.334736 7.315596 6.227751 4.936384 37 H 2.909413 4.244468 5.283017 5.313761 4.315826 38 H 1.084508 2.132986 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611621 9.726767 9.747627 8.659217 7.390338 43 H 8.515386 9.731514 9.979250 9.069434 7.753329 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064604 5.530139 6.128878 0.000000 35 H 9.980167 7.868258 7.020501 4.186041 0.000000 36 H 8.634865 6.864899 4.859385 3.970494 5.126492 37 H 6.625243 9.746609 9.768505 4.953096 7.493760 38 H 4.586466 11.771428 11.271301 6.821980 8.480650 39 H 2.674091 14.050121 13.160007 8.993950 9.884880 40 H 2.674129 13.217756 11.199086 8.582430 8.028866 41 H 4.600057 10.739623 8.883695 6.241605 6.196643 42 H 11.056268 5.194191 2.568072 4.799454 6.245790 43 H 11.341580 4.809061 3.515610 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622055 2.243443 0.000000 39 H 8.335079 4.695106 2.459673 0.000000 40 H 6.548251 6.336527 4.959113 4.301787 0.000000 41 H 4.130357 4.790760 4.296397 4.958220 2.482533 42 H 2.486074 7.483295 8.843493 10.696030 8.924168 43 H 3.240737 6.969147 8.548313 10.602541 9.506604 41 42 43 41 H 0.000000 42 H 6.570446 0.000000 43 H 7.122522 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2486175929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2233 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000088 -0.000000209 -0.000001084 2 9 0.000000005 0.000001534 0.000000036 3 9 0.000000091 0.000001311 0.000001063 4 8 -0.000000006 0.000000866 -0.000000885 5 1 -0.000000014 0.000001319 -0.000000984 6 7 0.000000085 0.000002643 0.000000113 7 7 -0.000000018 0.000001879 -0.000000645 8 7 0.000000222 0.000001678 -0.000000113 9 7 -0.000000139 -0.000000748 0.000000115 10 7 -0.000000226 -0.000003816 0.000000703 11 6 0.000000098 0.000002685 -0.000000596 12 6 0.000000226 0.000002012 0.000000165 13 6 0.000000052 0.000000971 -0.000000062 14 6 0.000000036 0.000000838 -0.000000295 15 6 -0.000000021 0.000001026 0.000000120 16 6 0.000000178 0.000001066 -0.000000003 17 6 0.000000175 0.000001286 0.000000312 18 6 0.000000176 0.000001343 0.000000947 19 6 0.000000336 0.000001240 0.000001192 20 6 0.000000123 0.000001133 0.000000778 21 6 0.000000047 0.000000241 0.000000018 22 6 -0.000000018 -0.000000254 -0.000000344 23 6 -0.000000106 -0.000000785 -0.000000940 24 6 -0.000000105 -0.000001020 -0.000000376 25 6 -0.000000108 -0.000001687 -0.000000165 26 6 -0.000000041 -0.000002056 -0.000000666 27 6 -0.000000214 -0.000002925 -0.000000364 28 6 -0.000000132 -0.000002819 0.000000219 29 6 -0.000000038 -0.000002243 0.000000499 30 6 -0.000000137 -0.000002001 0.000000384 31 6 -0.000000233 -0.000003265 0.000000924 32 1 0.000000090 0.000002941 -0.000000809 33 1 0.000000191 0.000001885 0.000000684 34 1 0.000000004 0.000001084 -0.000000565 35 1 0.000000128 0.000001216 0.000001238 36 1 0.000000041 0.000000039 0.000000409 37 1 -0.000000176 -0.000001056 -0.000001381 38 1 -0.000000184 -0.000001992 -0.000000981 39 1 -0.000000238 -0.000002989 -0.000000541 40 1 -0.000000104 -0.000002458 0.000001214 41 1 -0.000000069 -0.000001496 0.000000784 42 1 0.000000095 0.000000833 0.000000343 43 1 0.000000013 0.000000749 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003816 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000087 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 93 DE= 5.28D-11 DEPred=-2.70D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00006 0.00127 0.00156 0.00492 0.00737 Eigenvalues --- 0.00884 0.01175 0.01431 0.01538 0.01665 Eigenvalues --- 0.01779 0.01854 0.01928 0.02006 0.02082 Eigenvalues --- 0.02091 0.02114 0.02143 0.02155 0.02172 Eigenvalues --- 0.02192 0.02206 0.02227 0.02248 0.02331 Eigenvalues --- 0.02432 0.02495 0.02549 0.02569 0.02685 Eigenvalues --- 0.02940 0.03239 0.04259 0.05251 0.05508 Eigenvalues --- 0.05708 0.05970 0.06653 0.06753 0.07455 Eigenvalues --- 0.07694 0.08107 0.08965 0.10159 0.10913 Eigenvalues --- 0.12561 0.13001 0.14469 0.15007 0.15855 Eigenvalues --- 0.15975 0.16002 0.16014 0.16062 0.16115 Eigenvalues --- 0.16165 0.17010 0.18207 0.19820 0.20391 Eigenvalues --- 0.21450 0.21981 0.22657 0.23095 0.23608 Eigenvalues --- 0.23817 0.24202 0.24567 0.24837 0.24926 Eigenvalues --- 0.25888 0.26692 0.27525 0.28534 0.29095 Eigenvalues --- 0.29467 0.30399 0.30731 0.32002 0.32684 Eigenvalues --- 0.33201 0.33967 0.34346 0.34711 0.34948 Eigenvalues --- 0.34990 0.35281 0.35316 0.35407 0.35449 Eigenvalues --- 0.35491 0.35514 0.35611 0.35854 0.35962 Eigenvalues --- 0.36204 0.36764 0.39175 0.40126 0.42246 Eigenvalues --- 0.42674 0.44566 0.45228 0.45895 0.46439 Eigenvalues --- 0.46582 0.46822 0.47984 0.49347 0.50041 Eigenvalues --- 0.51012 0.51476 0.51917 0.52815 0.54083 Eigenvalues --- 0.54593 0.55249 0.56491 0.59167 0.61121 Eigenvalues --- 0.64256 0.68352 1.30176 Eigenvalue 1 is 6.46D-05 Eigenvector: D87 D88 D85 D86 D25 1 0.48447 0.48374 0.46363 0.46290 0.09249 D24 D23 D78 D76 D83 1 0.09142 0.09115 -0.06502 -0.06366 0.05842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.95069434D-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: 0.33576 0.66424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53549 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 -0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 0.00000 0.00000 2.51791 R32 2.79262 0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 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0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.935004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636986 5.304855 7.292659 2 9 0 -1.112330 7.928891 3.839686 3 9 0 3.889878 9.619469 3.879516 4 8 0 3.111937 5.625448 4.902900 5 1 0 3.255994 5.387752 3.965291 6 7 0 5.261618 7.451544 0.951892 7 7 0 4.353205 6.048908 2.459954 8 7 0 4.952805 7.085695 3.083749 9 7 0 2.052663 7.543058 8.479018 10 7 0 -0.385778 9.409346 15.449973 11 6 0 4.561637 6.314343 1.182936 12 6 0 5.485891 7.911117 2.171127 13 6 0 4.938243 7.172796 4.535961 14 6 0 3.537431 6.927706 5.062587 15 6 0 2.418969 8.006980 4.925746 16 6 0 1.062365 7.512947 4.591985 17 6 0 0.117050 8.365537 4.153026 18 6 0 0.347497 9.796668 4.257223 19 6 0 1.635667 10.182239 4.203050 20 6 0 2.660481 9.346044 4.363895 21 6 0 3.072452 7.578957 6.295721 22 6 0 2.291802 6.919460 7.363205 23 6 0 1.000843 5.525832 8.868934 24 6 0 1.320391 6.766148 9.350010 25 6 0 0.952486 7.318226 10.667599 26 6 0 0.308840 6.531182 11.632029 27 6 0 -0.038697 7.064179 12.862945 28 6 0 0.260143 8.402519 13.145996 29 6 0 0.906753 9.198271 12.194214 30 6 0 1.248593 8.654609 10.965007 31 6 0 -0.097667 8.960205 14.422236 32 1 0 4.195728 5.665651 0.400343 33 1 0 6.012012 8.816017 2.438609 34 1 0 0.832109 6.462139 4.717043 35 1 0 -0.482318 10.433314 4.558936 36 1 0 3.700087 8.372159 6.689687 37 1 0 0.433214 4.738946 9.343558 38 1 0 0.080281 5.490941 11.427538 39 1 0 -0.536237 6.451698 13.606262 40 1 0 1.136110 10.233542 12.420393 41 1 0 1.748908 9.261382 10.219859 42 1 0 5.324490 8.148098 4.821084 43 1 0 5.582469 6.391186 4.947617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134912 0.000000 3 F 5.944826 5.280315 0.000000 4 O 2.826518 4.927545 4.195797 0.000000 5 H 3.701274 5.055237 4.279789 0.977937 0.000000 6 N 7.612592 7.013874 3.892628 4.854505 4.166814 7 N 5.593433 5.942227 3.870236 2.772733 1.976623 8 N 5.646323 6.169950 2.860607 2.971603 2.557204 9 N 2.567058 5.629338 5.370499 4.193794 5.144617 10 N 9.353085 11.726823 12.336971 11.738512 12.701718 11 C 6.848457 6.469852 4.318179 4.051461 3.210105 12 C 6.916412 6.805948 2.895569 4.280482 3.815605 13 C 4.689018 6.137256 2.741568 2.421637 2.518335 14 C 3.349411 4.911022 2.961328 1.379283 1.911733 15 C 3.676310 3.695362 2.420390 2.480408 2.912635 16 C 3.535463 2.338431 3.597204 2.803581 3.117885 17 C 4.640611 1.341721 3.985146 4.127923 4.330753 18 C 5.572525 2.407078 3.566865 5.045602 5.289907 19 C 5.773609 3.572268 2.345816 4.840817 5.066468 20 C 5.094743 4.064138 1.349370 3.786446 4.022635 21 C 2.868098 4.864870 3.266484 2.399523 3.204056 22 C 1.743763 5.002224 4.688281 2.898308 3.849885 23 C 1.714104 5.961000 7.070974 4.494003 5.399119 24 C 2.543287 6.134637 6.683562 4.928248 5.885723 25 C 3.989038 7.159383 7.746099 6.384393 7.345325 26 C 4.700850 8.043253 9.080903 7.345672 8.292890 27 C 6.077107 9.127958 10.132384 8.680943 9.635022 28 C 6.764080 9.418885 10.026145 9.153878 10.116782 29 C 6.302156 8.688276 8.843678 8.413748 9.367719 30 C 4.985764 7.541275 7.623091 7.028301 7.981105 31 C 8.197651 10.680988 11.290885 10.584891 11.548037 32 H 7.360798 6.717650 5.275497 4.631332 3.697186 33 H 7.418282 7.314797 2.687974 4.966175 4.656113 34 H 2.936142 2.588814 4.474386 2.435613 2.755841 35 H 6.185934 2.680740 4.498895 6.012699 6.307542 36 H 3.745439 5.610557 3.080399 3.329107 4.065248 37 H 2.444485 6.546531 8.100850 5.261263 6.108583 38 H 4.422124 8.058623 9.409059 7.195827 8.110544 39 H 6.774935 9.894442 11.146069 9.473140 10.414477 40 H 7.129972 9.164902 8.994827 9.036102 9.973181 41 H 4.922919 7.118203 6.701636 6.583914 7.509723 42 H 5.271659 6.514894 2.260441 3.356464 3.553951 43 H 4.716584 6.957900 3.798356 2.586867 2.717412 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183117 6.614688 6.142388 0.000000 10 N 15.681851 14.229936 13.668333 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812650 15.414419 12 C 1.322135 2.198686 1.341038 7.191107 14.596197 13 C 3.609407 2.432118 1.454895 4.900140 12.347592 14 C 4.488322 2.865566 2.438041 3.775606 11.377518 15 C 4.917385 3.695327 3.265278 3.602103 10.981466 16 C 5.557677 4.185521 4.194382 4.011312 11.117075 17 C 6.127742 5.116470 5.115259 4.810123 11.356205 18 C 6.369725 5.772484 5.471314 5.080345 11.223429 19 C 5.583390 5.244789 4.673845 5.042129 11.453248 20 C 4.690075 4.166702 3.464491 4.533701 11.497167 21 C 5.776261 4.323712 3.754438 2.409988 9.955401 22 C 7.085750 5.389722 5.042055 1.300423 8.874953 23 C 9.194679 7.251686 7.177711 2.308151 7.766240 24 C 9.302227 7.562094 7.250005 1.377838 6.863458 25 C 10.629269 8.974491 8.577377 2.459842 5.388399 26 C 11.808574 10.035758 9.744075 3.742498 4.831461 27 C 13.042875 11.337627 10.979446 4.880771 3.508986 28 C 13.214207 11.682642 11.180515 5.072719 2.596002 29 C 12.182188 10.795940 10.189901 4.225579 3.509296 30 C 10.854226 9.421476 8.848554 2.839404 4.832775 31 C 14.575602 13.091298 12.553181 6.477196 1.158007 32 H 2.151683 2.100877 3.128954 8.566352 16.170864 33 H 2.152953 3.226296 2.128882 7.333717 14.511353 34 H 5.897104 4.202776 4.476227 4.100073 11.196655 35 H 7.409083 6.856458 6.551587 5.490606 10.939494 36 H 6.017325 4.869774 4.028285 2.569654 9.721763 37 H 10.054438 8.029092 8.069643 3.351580 7.731215 38 H 11.850290 9.949209 9.793035 4.098200 5.634811 39 H 13.955211 12.178221 11.885067 5.846546 3.488494 40 H 12.501434 11.272586 10.566411 4.859343 3.489097 41 H 10.075210 8.793092 8.119276 2.464839 5.650918 42 H 3.931894 3.305287 2.070069 4.944836 12.131413 43 H 4.146459 2.795838 2.086342 5.124171 12.451054 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481602 2.537218 0.000000 14 C 4.059175 3.622725 1.516470 0.000000 15 C 4.632998 4.123485 2.682263 1.560293 0.000000 16 C 5.030225 5.058327 3.891179 2.586489 1.481837 17 C 5.725660 5.740983 4.981283 3.820166 2.454485 18 C 6.271906 5.857490 5.295030 4.365230 2.817961 19 C 5.713406 4.910288 4.480467 3.866199 2.422313 20 C 4.787912 3.853594 3.152905 2.665627 1.472106 21 C 5.473344 4.790334 2.596710 1.470019 1.577046 22 C 6.611660 6.176023 3.880869 2.616200 2.672092 23 C 8.507383 8.406299 6.081963 4.784120 4.869898 24 C 8.798347 8.378467 6.035669 4.829427 4.724474 25 C 10.197675 9.648488 7.314670 6.184708 5.966056 26 C 11.283477 10.872661 8.496896 7.330662 7.183652 27 C 12.575689 12.064550 9.701567 8.582127 8.362304 28 C 12.883250 12.165429 9.875705 8.846310 8.508201 29 C 11.955060 11.094483 8.888437 7.933224 7.519082 30 C 10.589713 9.789781 7.559228 6.561977 6.185619 31 C 14.282463 13.504310 11.238045 10.244414 9.870431 32 H 1.080343 3.137247 4.463872 4.874695 5.396107 33 H 3.152567 1.080367 2.872635 4.071182 4.444136 34 H 5.140149 5.498992 4.171111 2.766753 2.224459 35 H 7.335174 6.905261 6.325661 5.357362 3.799883 36 H 5.941480 4.880475 2.758630 2.181825 2.210454 37 H 9.280167 9.329308 7.023668 5.723071 5.842973 38 H 11.212154 10.989041 8.597806 7.384361 7.353449 39 H 13.429305 13.006085 10.618865 9.477117 9.300726 40 H 12.384459 11.373729 9.273007 8.416188 7.922944 41 H 9.912743 8.976099 6.844030 5.936524 5.481801 42 H 4.144964 2.665424 1.087058 2.177443 2.910827 43 H 3.901388 3.166767 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635815 3.734200 4.061907 3.636027 2.650333 22 C 3.089240 4.138349 4.658945 4.589424 3.875577 23 C 4.716429 5.575375 6.319397 6.622356 6.135454 24 C 4.823183 5.569086 6.005585 6.185489 5.771746 25 C 6.079727 6.650900 6.899391 7.103499 6.838566 26 C 7.147999 7.703060 8.065523 8.383341 8.141219 27 C 8.355987 8.807978 9.037372 9.355190 9.204691 28 C 8.637477 8.994184 8.997864 9.221483 9.152987 29 C 7.788351 8.122671 7.979140 8.084442 8.025665 30 C 6.477151 6.911371 6.863719 6.943165 6.785735 31 C 10.003703 10.288654 10.209081 10.436933 10.436785 32 H 5.549804 6.165033 6.837376 6.435376 5.622457 33 H 5.552839 6.155708 6.029574 4.912455 3.901334 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303889 2.190823 1.088551 2.162303 3.331274 36 H 3.477956 4.390085 4.380178 3.704265 2.727369 37 H 5.537902 6.339854 7.173472 7.582886 7.140246 38 H 7.195678 7.821967 8.368041 8.753326 8.450699 39 H 9.216235 9.667122 9.968668 10.346715 10.198902 40 H 8.288007 8.536820 8.212802 8.232674 8.247335 41 H 5.933072 6.346020 6.148456 6.087922 5.927095 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865753 3.587729 2.539726 1.475189 0.000000 26 C 6.100129 4.722897 3.020645 2.507201 1.401372 27 C 7.285100 5.974890 4.404462 3.778446 2.422092 28 C 7.450745 6.306169 5.207420 4.267475 2.792397 29 C 6.488809 5.518151 4.955113 3.765077 2.422233 30 C 5.126960 4.131829 3.774142 2.485891 1.400732 31 C 8.831633 7.726844 6.621239 5.705457 4.230392 32 H 6.299046 7.326556 9.052286 9.464418 10.893400 33 H 5.004862 6.456666 8.791257 8.601205 9.775400 34 H 2.959501 3.056472 4.259500 4.668536 6.013027 35 H 4.878541 5.282692 6.697703 6.297004 7.005583 36 H 1.085497 2.132423 4.487384 3.914019 4.948118 37 H 4.931587 3.482928 1.080120 2.212843 2.945405 38 H 6.296701 4.842550 2.719394 2.734986 2.162688 39 H 8.230271 6.869671 5.065780 4.654205 3.406305 40 H 6.950385 6.155804 5.898618 4.635087 3.406622 41 H 4.470031 3.733605 4.042145 2.677024 2.147235 42 H 2.751391 4.143564 6.477290 6.201110 7.347438 43 H 3.086806 4.116142 6.092361 6.138972 7.417165 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916704 13.236416 13.617303 12.743318 11.368008 33 H 11.057378 12.179770 12.161542 11.017332 9.768095 34 H 6.935100 8.214407 8.668303 7.962416 6.634564 35 H 8.116724 8.972426 8.855110 7.858264 6.870050 36 H 6.270287 7.334742 7.315604 6.227760 4.936392 37 H 2.909413 4.244467 5.283016 5.313761 4.315826 38 H 1.084508 2.132986 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147390 1.083391 42 H 8.611628 9.726777 9.747640 8.659232 7.390350 43 H 8.515406 9.731539 9.979280 9.069466 7.753357 31 32 33 34 35 31 C 0.000000 32 H 15.029997 0.000000 33 H 13.451999 4.168720 0.000000 34 H 10.064571 5.530120 6.128898 0.000000 35 H 9.980115 7.868204 7.020524 4.186042 0.000000 36 H 8.634874 6.864889 4.859390 3.970491 5.126497 37 H 6.625242 9.746609 9.768511 4.953096 7.493773 38 H 4.586467 11.771426 11.271309 6.821966 8.480640 39 H 2.674092 14.050113 13.160017 8.993926 9.884851 40 H 2.674129 13.217735 11.199099 8.582395 8.028806 41 H 4.600056 10.739605 8.883707 6.241576 6.196599 42 H 11.056284 5.194189 2.568071 4.799455 6.245794 43 H 11.341614 4.809070 3.515598 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622058 2.243442 0.000000 39 H 8.335085 4.695104 2.459672 0.000000 40 H 6.548261 6.336526 4.959113 4.301788 0.000000 41 H 4.130367 4.790760 4.296397 4.958220 2.482533 42 H 2.486074 7.483292 8.843497 10.696039 8.924187 43 H 3.240744 6.969148 8.548327 10.602564 9.506640 41 42 43 41 H 0.000000 42 H 6.570461 0.000000 43 H 7.122552 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276242 0.0637683 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2496485050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000034 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1965 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2043 654. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000150 -0.000000129 -0.000001123 2 9 0.000000491 0.000001713 0.000000135 3 9 0.000000584 0.000001396 0.000000805 4 8 -0.000000084 0.000000836 -0.000000483 5 1 0.000000061 0.000001264 -0.000001305 6 7 0.000000143 0.000002607 0.000000370 7 7 0.000000102 0.000001865 -0.000000764 8 7 0.000000134 0.000001684 0.000000253 9 7 0.000000076 -0.000000744 -0.000000301 10 7 -0.000000096 -0.000003895 0.000000690 11 6 0.000000138 0.000002535 -0.000000536 12 6 0.000000132 0.000002171 -0.000000219 13 6 0.000000141 0.000000891 -0.000000268 14 6 -0.000000157 0.000001234 -0.000000308 15 6 0.000000131 0.000000476 0.000000244 16 6 0.000000042 0.000001182 -0.000000118 17 6 -0.000000385 0.000001268 0.000000186 18 6 0.000000327 0.000001291 0.000000938 19 6 -0.000000205 0.000001275 0.000001185 20 6 0.000000014 0.000001278 0.000001148 21 6 0.000000022 0.000000199 -0.000000005 22 6 -0.000000092 0.000000013 -0.000000070 23 6 -0.000000180 -0.000001105 -0.000001160 24 6 -0.000000044 -0.000001047 -0.000000456 25 6 -0.000000206 -0.000001769 -0.000000190 26 6 -0.000000292 -0.000002114 -0.000000250 27 6 -0.000000139 -0.000002621 -0.000000467 28 6 -0.000000148 -0.000002689 0.000000491 29 6 -0.000000121 -0.000002637 0.000000612 30 6 -0.000000060 -0.000001494 0.000000608 31 6 -0.000000243 -0.000003416 0.000000507 32 1 0.000000135 0.000002863 -0.000000841 33 1 0.000000204 0.000001978 0.000000673 34 1 0.000000024 0.000001022 -0.000000503 35 1 0.000000216 0.000001105 0.000001219 36 1 0.000000084 -0.000000030 0.000000435 37 1 -0.000000200 -0.000001037 -0.000001306 38 1 -0.000000190 -0.000002008 -0.000001046 39 1 -0.000000224 -0.000002968 -0.000000585 40 1 -0.000000051 -0.000002491 0.000001211 41 1 0.000000008 -0.000001549 0.000000681 42 1 0.000000068 0.000000840 0.000000368 43 1 -0.000000013 0.000000755 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003895 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 0.000000458 RMS 0.000000092 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 94 DE= -5.91D-11 DEPred=-3.94D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00015 0.00091 0.00260 0.00403 0.00705 Eigenvalues --- 0.00839 0.01255 0.01470 0.01549 0.01708 Eigenvalues --- 0.01807 0.01868 0.01933 0.02006 0.02044 Eigenvalues --- 0.02090 0.02100 0.02146 0.02166 0.02174 Eigenvalues --- 0.02198 0.02206 0.02229 0.02255 0.02349 Eigenvalues --- 0.02460 0.02518 0.02519 0.02568 0.02672 Eigenvalues --- 0.03113 0.03337 0.03994 0.05213 0.05639 Eigenvalues --- 0.05730 0.05945 0.06571 0.06745 0.07425 Eigenvalues --- 0.07732 0.08048 0.09085 0.10158 0.12253 Eigenvalues --- 0.12917 0.13235 0.14453 0.14881 0.15790 Eigenvalues --- 0.15947 0.15977 0.16016 0.16020 0.16040 Eigenvalues --- 0.16174 0.17023 0.18224 0.20211 0.20641 Eigenvalues --- 0.21873 0.21985 0.22673 0.22813 0.23735 Eigenvalues --- 0.23813 0.24147 0.24335 0.24769 0.24847 Eigenvalues --- 0.25888 0.26838 0.27589 0.27836 0.28797 Eigenvalues --- 0.29046 0.30016 0.30428 0.31856 0.32764 Eigenvalues --- 0.33112 0.33857 0.34263 0.34746 0.34923 Eigenvalues --- 0.34975 0.35240 0.35279 0.35361 0.35417 Eigenvalues --- 0.35462 0.35468 0.35592 0.35807 0.35951 Eigenvalues --- 0.36194 0.36559 0.38919 0.40145 0.42149 Eigenvalues --- 0.42621 0.44128 0.45021 0.45781 0.45946 Eigenvalues --- 0.46349 0.47287 0.47924 0.48930 0.50075 Eigenvalues --- 0.51030 0.51411 0.51637 0.52228 0.53673 Eigenvalues --- 0.54385 0.54962 0.56415 0.59030 0.60951 Eigenvalues --- 0.63890 0.68113 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-9.56287103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.10923 -0.10923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53549 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00001 -0.00001 2.94852 R22 2.77793 -0.00000 -0.00000 0.00000 0.00000 2.77794 R23 2.80027 0.00000 -0.00000 0.00001 0.00001 2.80027 R24 2.78188 0.00000 -0.00000 0.00000 0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00001 0.00001 2.74636 R29 2.54306 -0.00000 0.00000 -0.00001 -0.00001 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 0.00000 0.00000 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1.79474 0.00000 -0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 -0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27366 0.00000 -0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 -0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 -0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 0.00000 -0.00000 0.00000 0.00000 2.21689 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92432 A16 1.88805 0.00000 -0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 -0.00001 -0.00001 1.96289 A19 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 -0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 -0.00000 0.00001 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0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000472 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-3.614725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636840 5.304929 7.292597 2 9 0 -1.112366 7.928887 3.839617 3 9 0 3.889818 9.619483 3.879423 4 8 0 3.111920 5.625471 4.902902 5 1 0 3.256030 5.387751 3.965308 6 7 0 5.261734 7.451461 0.951927 7 7 0 4.353332 6.048841 2.460008 8 7 0 4.952837 7.085693 3.083786 9 7 0 2.052620 7.543086 8.479006 10 7 0 -0.385604 9.409254 15.450070 11 6 0 4.561809 6.314228 1.182988 12 6 0 5.485921 7.911105 2.171151 13 6 0 4.938219 7.172845 4.535994 14 6 0 3.537394 6.927736 5.062579 15 6 0 2.418931 8.006996 4.925699 16 6 0 1.062330 7.512953 4.591922 17 6 0 0.117007 8.365537 4.152971 18 6 0 0.347444 9.796672 4.257186 19 6 0 1.635611 10.182242 4.203008 20 6 0 2.660435 9.346059 4.363838 21 6 0 3.072380 7.579001 6.295696 22 6 0 2.291720 6.919508 7.363174 23 6 0 1.000721 5.525892 8.868884 24 6 0 1.320330 6.766182 9.349989 25 6 0 0.952470 7.318236 10.667600 26 6 0 0.308839 6.531180 11.632031 27 6 0 -0.038650 7.064153 12.862970 28 6 0 0.260224 8.402481 13.146044 29 6 0 0.906819 9.198245 12.194263 30 6 0 1.248611 8.654607 10.965033 31 6 0 -0.097535 8.960140 14.422309 32 1 0 4.195978 5.665478 0.400407 33 1 0 6.011973 8.816048 2.438620 34 1 0 0.832087 6.462140 4.716961 35 1 0 -0.482373 10.433308 4.558915 36 1 0 3.700004 8.372207 6.689671 37 1 0 0.433065 4.739019 9.343498 38 1 0 0.080257 5.490947 11.427521 39 1 0 -0.536179 6.451663 13.606287 40 1 0 1.136202 10.233506 12.420461 41 1 0 1.748916 9.261389 10.219884 42 1 0 5.324424 8.148169 4.821098 43 1 0 5.582455 6.391271 4.947701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134818 0.000000 3 F 5.944833 5.280297 0.000000 4 O 2.826527 4.927564 4.195803 0.000000 5 H 3.701283 5.055300 4.279792 0.977937 0.000000 6 N 7.612592 7.013974 3.892648 4.854498 4.166799 7 N 5.593447 5.942369 3.870280 2.772738 1.976623 8 N 5.646331 6.170003 2.860618 2.971601 2.557195 9 N 2.567057 5.629379 5.370557 4.193791 5.144622 10 N 9.353081 11.726990 12.337070 11.738503 12.701723 11 C 6.848464 6.470012 4.318222 4.051459 3.210097 12 C 6.916414 6.805988 2.895564 4.280475 3.815590 13 C 4.689038 6.137273 2.741581 2.421644 2.518333 14 C 3.349416 4.911029 2.961344 1.379283 1.911734 15 C 3.676281 3.695366 2.420396 2.480406 2.912650 16 C 3.535404 2.338432 3.597195 2.803590 3.117924 17 C 4.640525 1.341719 3.985136 4.127937 4.330808 18 C 5.572434 2.407079 3.566864 5.045612 5.289958 19 C 5.773538 3.572259 2.345817 4.840816 5.066499 20 C 5.094714 4.064136 1.349371 3.786450 4.022656 21 C 2.868099 4.864858 3.266518 2.399525 3.204062 22 C 1.743764 5.002210 4.688315 2.898310 3.849892 23 C 1.714104 5.960961 7.071003 4.494006 5.399126 24 C 2.543285 6.134663 6.683614 4.928245 5.885729 25 C 3.989036 7.159455 7.746167 6.384389 7.345331 26 C 4.700847 8.043328 9.080967 7.345662 8.292890 27 C 6.077104 9.128063 10.132457 8.680933 9.635022 28 C 6.764077 9.419017 10.026231 9.153871 10.116787 29 C 6.302155 8.688411 8.843771 8.413746 9.367729 30 C 4.985765 7.541381 7.623176 7.028301 7.981117 31 C 8.197647 10.681140 11.290977 10.584882 11.548041 32 H 7.360806 6.717864 5.275551 4.631332 3.697181 33 H 7.418278 7.314783 2.687929 4.966163 4.656095 34 H 2.936097 2.588818 4.474372 2.435616 2.755866 35 H 6.185818 2.680747 4.498897 6.012700 6.307588 36 H 3.745446 5.610547 3.080457 3.329106 4.065249 37 H 2.444488 6.546474 8.100875 5.261269 6.108594 38 H 4.422120 8.058672 9.409110 7.195814 8.110537 39 H 6.774931 9.894546 11.146139 9.473127 10.414473 40 H 7.129972 9.165054 8.994929 9.036103 9.973196 41 H 4.922920 7.118308 6.701726 6.583918 7.509740 42 H 5.271679 6.514879 2.260445 3.356467 3.553947 43 H 4.716626 6.957926 3.798367 2.586890 2.717425 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183137 6.614709 6.142383 0.000000 10 N 15.681886 14.229954 13.668317 7.617300 0.000000 11 C 1.355206 1.320861 2.088323 7.812682 15.414464 12 C 1.322135 2.198686 1.341038 7.191107 14.596196 13 C 3.609408 2.432117 1.454894 4.900113 12.347538 14 C 4.488330 2.865587 2.438043 3.775603 11.377513 15 C 4.917420 3.695391 3.265291 3.602136 10.981536 16 C 5.557728 4.185615 4.194410 4.011360 11.117188 17 C 6.127841 5.116606 5.115311 4.810157 11.356338 18 C 6.369851 5.772628 5.471373 5.080359 11.223552 19 C 5.583500 5.244908 4.673892 5.042142 11.453350 20 C 4.690138 4.166787 3.464520 4.533736 11.497256 21 C 5.776279 4.323740 3.754442 2.409988 9.955403 22 C 7.085764 5.389744 5.042056 1.300423 8.874953 23 C 9.194687 7.251701 7.177713 2.308152 7.766235 24 C 9.302243 7.562111 7.250001 1.377839 6.863456 25 C 10.629291 8.974508 8.577369 2.459844 5.388397 26 C 11.808587 10.035765 9.744060 3.742498 4.831458 27 C 13.042892 11.337636 10.979429 4.880772 3.508983 28 C 13.214237 11.682659 11.180501 5.072720 2.596001 29 C 12.182227 10.795967 10.189893 4.225582 3.509297 30 C 10.854262 9.421505 8.848550 2.839408 4.832775 31 C 14.575633 13.091315 12.553164 6.477196 1.158007 32 H 2.151684 2.100877 3.128956 8.566397 16.170934 33 H 2.152954 3.226295 2.128881 7.333701 14.511331 34 H 5.897119 4.202835 4.476233 4.100137 11.196780 35 H 7.409220 6.856603 6.551644 5.490599 10.939621 36 H 6.017348 4.869796 4.028290 2.569637 9.721741 37 H 10.054445 8.029107 8.069648 3.351581 7.731205 38 H 11.850291 9.949206 9.793017 4.098199 5.634807 39 H 13.955223 12.178223 11.885047 5.846546 3.488489 40 H 12.501483 11.272620 10.566406 4.859347 3.489100 41 H 10.075255 8.793129 8.119277 2.464845 5.650919 42 H 3.931897 3.305290 2.070069 4.944807 12.131356 43 H 4.146453 2.795821 2.086341 5.124112 12.450932 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481602 2.537220 0.000000 14 C 4.059193 3.622724 1.516470 0.000000 15 C 4.633063 4.123488 2.682255 1.560287 0.000000 16 C 5.030320 5.058341 3.891185 2.586492 1.481841 17 C 5.725813 5.741024 4.981296 3.820171 2.454489 18 C 6.272080 5.857547 5.295038 4.365230 2.817962 19 C 5.713553 4.910336 4.480466 3.866193 2.422306 20 C 4.788009 3.853614 3.152903 2.665630 1.472108 21 C 5.473374 4.790338 2.596703 1.470020 1.577043 22 C 6.611684 6.176025 3.880861 2.616201 2.672096 23 C 8.507398 8.406300 6.081964 4.784123 4.869898 24 C 8.798373 8.378467 6.035648 4.829426 4.724499 25 C 10.197707 9.648488 7.314638 6.184705 5.966098 26 C 11.283498 10.872655 8.496861 7.330656 7.183690 27 C 12.575715 12.064544 9.701525 8.582121 8.362352 28 C 12.883290 12.165428 9.875658 8.846305 8.508261 29 C 11.955111 11.094488 8.888392 7.933224 7.519147 30 C 10.589762 9.789788 7.559191 6.561979 6.185677 31 C 14.282505 13.504308 11.237993 10.244409 9.870496 32 H 1.080343 3.137248 4.463872 4.874718 5.396190 33 H 3.152569 1.080367 2.872637 4.071170 4.444106 34 H 5.140201 5.498983 4.171112 2.766752 2.224461 35 H 7.335358 6.905321 6.325659 5.357353 3.799879 36 H 5.941510 4.880485 2.758618 2.181826 2.210458 37 H 9.280180 9.329311 7.023676 5.723077 5.842969 38 H 11.212161 10.989029 8.597775 7.384351 7.353475 39 H 13.429324 13.006076 10.618821 9.477109 9.300771 40 H 12.384520 11.373740 9.272961 8.416190 7.923017 41 H 9.912801 8.976111 6.843996 5.936529 5.481862 42 H 4.144968 2.665427 1.087058 2.177440 2.910801 43 H 3.901373 3.166772 1.093344 2.117372 3.552314 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416296 1.453310 0.000000 19 C 2.757718 2.368349 1.345724 0.000000 20 C 2.442588 2.734028 2.358888 1.332416 0.000000 21 C 2.635813 3.734185 4.061880 3.636002 2.650333 22 C 3.089242 4.138331 4.658911 4.589397 3.875580 23 C 4.716420 5.575337 6.319343 6.622317 6.135452 24 C 4.823219 5.569105 6.005583 6.185490 5.771772 25 C 6.079791 6.650958 6.899429 7.103532 6.838613 26 C 7.148060 7.703117 8.065561 8.383374 8.141264 27 C 8.356065 8.808060 9.037437 9.355243 9.204749 28 C 8.637572 8.994290 8.997954 9.221558 9.153060 29 C 7.788452 8.122782 7.979236 8.084524 8.025744 30 C 6.477239 6.911460 6.863791 6.943228 6.785803 31 C 10.003807 10.288775 10.209189 10.437022 10.436866 32 H 5.549929 6.165230 6.837596 6.435559 5.622575 33 H 5.552813 6.155695 6.029569 4.912444 3.901306 34 H 1.082984 2.110058 3.400791 3.840437 3.432862 35 H 3.303887 2.190827 1.088550 2.162304 3.331277 36 H 3.477958 4.390075 4.380154 3.704246 2.727378 37 H 5.537884 6.339803 7.173406 7.582838 7.140238 38 H 7.195721 7.822001 8.368057 8.753340 8.450729 39 H 9.216309 9.667201 9.968730 10.346765 10.198958 40 H 8.288118 8.536947 8.212919 8.232774 8.247425 41 H 5.933160 6.346111 6.148531 6.087988 5.927167 42 H 4.315260 5.254601 5.273129 4.257562 2.956496 43 H 4.670790 5.865189 6.283225 5.523007 4.196412 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889515 2.424048 0.000000 24 C 3.613733 2.216877 1.368185 0.000000 25 C 4.865755 3.587730 2.539726 1.475189 0.000000 26 C 6.100128 4.722897 3.020644 2.507201 1.401373 27 C 7.285100 5.974890 4.404460 3.778445 2.422092 28 C 7.450746 6.306170 5.207418 4.267474 2.792396 29 C 6.488813 5.518153 4.955112 3.765078 2.422233 30 C 5.126965 4.131832 3.774142 2.485892 1.400734 31 C 8.831634 7.726843 6.621236 5.705456 4.230390 32 H 6.299085 7.326589 9.052306 9.464456 10.893448 33 H 5.004850 6.456654 8.791250 8.601192 9.775384 34 H 2.959509 3.056494 4.259514 4.668594 6.013111 35 H 4.878498 5.282637 6.697621 6.296979 7.005604 36 H 1.085497 2.132418 4.487383 3.914008 4.948103 37 H 4.931590 3.482932 1.080120 2.212841 2.945401 38 H 6.296698 4.842548 2.719393 2.734985 2.162688 39 H 8.230270 6.869669 5.065778 4.654205 3.406304 40 H 6.950391 6.155807 5.898618 4.635088 3.406623 41 H 4.470038 3.733609 4.042145 2.677025 2.147235 42 H 2.751380 4.143555 6.477292 6.201090 7.347405 43 H 3.086789 4.116124 6.092359 6.138926 7.417093 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400207 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790834 2.407756 1.386856 0.000000 31 C 3.721645 2.455560 1.437994 2.455527 3.722663 32 H 11.916739 13.236459 13.617364 12.743392 11.368077 33 H 11.057359 12.179748 12.161521 11.017315 9.768081 34 H 6.935182 8.214504 8.668414 7.962530 6.634667 35 H 8.116747 8.972481 8.855196 7.858356 6.870111 36 H 6.270272 7.334724 7.315584 6.227740 4.936375 37 H 2.909408 4.244460 5.283009 5.313755 4.315822 38 H 1.084508 2.132986 3.385666 3.874939 3.404070 39 H 2.148969 1.084066 2.156797 3.408779 3.874877 40 H 3.874709 3.408943 2.155566 1.084227 2.150309 41 H 3.394411 3.874164 3.393573 2.147390 1.083391 42 H 8.611594 9.726735 9.747591 8.659183 7.390309 43 H 8.515332 9.731448 9.979176 9.069362 7.753269 31 32 33 34 35 31 C 0.000000 32 H 15.030063 0.000000 33 H 13.451976 4.168722 0.000000 34 H 10.064690 5.530196 6.128862 0.000000 35 H 9.980224 7.868441 7.020521 4.186043 0.000000 36 H 8.634852 6.864926 4.859386 3.970502 5.126454 37 H 6.625233 9.746626 9.768507 4.953101 7.493676 38 H 4.586465 11.771443 11.271287 6.822029 8.480638 39 H 2.674091 14.050148 13.159993 8.994019 9.884904 40 H 2.674129 13.217822 11.199084 8.582517 8.028923 41 H 4.600055 10.739684 8.883696 6.241677 6.196661 42 H 11.056229 5.194194 2.568071 4.799441 6.245758 43 H 11.341498 4.809051 3.515611 4.756496 7.298723 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622043 2.243439 0.000000 39 H 8.335066 4.695099 2.459673 0.000000 40 H 6.548242 6.336520 4.959114 4.301789 0.000000 41 H 4.130350 4.790756 4.296399 4.958220 2.482533 42 H 2.486061 7.483301 8.843469 10.695997 8.924133 43 H 3.240708 6.969159 8.548265 10.602474 9.506529 41 42 43 41 H 0.000000 42 H 6.570419 0.000000 43 H 7.122466 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276198 0.0637678 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2456251819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000132 0.000063 -0.000043 Rot= 1.000000 -0.000001 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1929 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000000073 -0.000000358 -0.000001547 2 9 -0.000000457 0.000001152 0.000000014 3 9 -0.000000257 0.000001156 0.000001167 4 8 0.000000091 0.000000766 -0.000000720 5 1 0.000000050 0.000001184 -0.000001212 6 7 -0.000000061 0.000002779 -0.000000213 7 7 -0.000000642 0.000001635 0.000000346 8 7 0.000000654 0.000000599 -0.000000638 9 7 -0.000000552 -0.000000766 0.000001070 10 7 -0.000000142 -0.000003707 0.000000517 11 6 0.000000849 0.000003465 -0.000000219 12 6 -0.000000013 0.000002125 0.000000429 13 6 -0.000000811 0.000001088 -0.000000241 14 6 0.000000911 0.000001725 -0.000000602 15 6 -0.000001540 0.000001208 -0.000000122 16 6 0.000000426 0.000000648 -0.000000155 17 6 0.000000839 0.000002283 0.000000503 18 6 -0.000000039 0.000000437 0.000000689 19 6 0.000000586 0.000001603 0.000001194 20 6 0.000000709 0.000001368 0.000000855 21 6 0.000000141 -0.000000336 0.000000860 22 6 -0.000000337 -0.000001097 -0.000000530 23 6 0.000000293 -0.000000255 -0.000000801 24 6 -0.000000014 -0.000000507 -0.000000653 25 6 -0.000000025 -0.000001199 -0.000000266 26 6 0.000000095 -0.000001743 -0.000000909 27 6 -0.000000162 -0.000002313 -0.000000367 28 6 -0.000000054 -0.000002655 0.000000123 29 6 -0.000000392 -0.000002693 0.000001000 30 6 -0.000000183 -0.000002925 0.000000075 31 6 -0.000000357 -0.000003529 0.000001295 32 1 0.000000090 0.000002954 -0.000000875 33 1 0.000000280 0.000001855 0.000000427 34 1 -0.000000098 0.000001097 -0.000000581 35 1 0.000000150 0.000001424 0.000001321 36 1 0.000000098 0.000000372 0.000000235 37 1 -0.000000115 -0.000001186 -0.000001605 38 1 -0.000000125 -0.000002010 -0.000000991 39 1 -0.000000265 -0.000002950 -0.000000449 40 1 -0.000000096 -0.000002527 0.000001245 41 1 0.000000062 -0.000001487 0.000000599 42 1 0.000000253 0.000000888 0.000000280 43 1 0.000000087 0.000000432 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001080 RMS 0.000000243 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 23 24 25 26 27 28 29 30 43 44 46 56 57 66 73 74 76 85 95 DE= 1.07D-10 DEPred=-3.61D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00013 0.00167 0.00267 0.00436 0.00765 Eigenvalues --- 0.00911 0.01247 0.01447 0.01554 0.01709 Eigenvalues --- 0.01806 0.01873 0.01933 0.02014 0.02089 Eigenvalues --- 0.02106 0.02110 0.02145 0.02161 0.02175 Eigenvalues --- 0.02198 0.02206 0.02233 0.02258 0.02363 Eigenvalues --- 0.02462 0.02501 0.02540 0.02596 0.02675 Eigenvalues --- 0.03061 0.03329 0.04148 0.05169 0.05635 Eigenvalues --- 0.05721 0.05945 0.06697 0.06738 0.07431 Eigenvalues --- 0.07839 0.08016 0.09118 0.10337 0.12323 Eigenvalues --- 0.12988 0.13330 0.14500 0.14876 0.15845 Eigenvalues --- 0.15973 0.15987 0.16016 0.16019 0.16064 Eigenvalues --- 0.16162 0.17089 0.18182 0.20101 0.20695 Eigenvalues --- 0.21980 0.22093 0.22766 0.22991 0.23695 Eigenvalues --- 0.23877 0.24216 0.24587 0.24734 0.24868 Eigenvalues --- 0.25887 0.26987 0.27469 0.27540 0.28929 Eigenvalues --- 0.29422 0.30104 0.30524 0.31925 0.32530 Eigenvalues --- 0.33135 0.33652 0.34330 0.34746 0.34902 Eigenvalues --- 0.34997 0.35272 0.35303 0.35409 0.35447 Eigenvalues --- 0.35470 0.35485 0.35579 0.35792 0.35941 Eigenvalues --- 0.36196 0.36545 0.38750 0.40055 0.42115 Eigenvalues --- 0.42626 0.44062 0.45544 0.45808 0.46118 Eigenvalues --- 0.46338 0.47603 0.47984 0.48976 0.50051 Eigenvalues --- 0.51208 0.51444 0.51835 0.52294 0.54214 Eigenvalues --- 0.54533 0.55341 0.56615 0.59047 0.60909 Eigenvalues --- 0.63913 0.68957 1.29733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.88713297D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26086145D-04 Quartic linear search produced a step of -0.80623. Iteration 1 RMS(Cart)= 0.00007519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00001 0.00000 0.00001 2.94853 R22 2.77794 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00001 -0.00000 -0.00001 2.80027 R24 2.78188 0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74636 -0.00000 -0.00001 -0.00000 -0.00001 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00001 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 0.00000 0.00000 2.51791 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 0.00000 -0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21689 -0.00000 -0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96289 0.00000 0.00000 0.00000 0.00001 1.96290 A19 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97943 -0.00000 -0.00001 -0.00000 -0.00001 1.97942 A22 2.00623 0.00000 -0.00000 -0.00000 -0.00000 2.00622 A23 2.00185 0.00000 -0.00000 -0.00000 -0.00000 2.00184 A24 2.11753 0.00000 0.00000 0.00000 0.00001 2.11754 A25 2.10817 0.00000 0.00001 0.00000 0.00001 2.10818 A26 2.03241 0.00000 -0.00000 -0.00000 -0.00001 2.03240 A27 2.14728 -0.00000 -0.00001 -0.00000 -0.00001 2.14727 A28 1.94710 0.00000 0.00001 0.00000 0.00001 1.94711 A29 2.07661 -0.00000 0.00000 0.00000 0.00001 2.07662 A30 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 0.00000 0.00000 2.08532 A33 2.09756 0.00000 -0.00000 -0.00000 -0.00000 2.09756 A34 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A35 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 0.00000 2.08152 A37 2.01644 0.00000 0.00001 0.00000 0.00001 2.01645 A38 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 A39 2.18133 -0.00000 -0.00001 -0.00000 -0.00001 2.18132 A40 2.15506 -0.00000 -0.00001 -0.00000 -0.00001 2.15504 A41 2.06099 -0.00000 -0.00000 -0.00000 -0.00001 2.06099 A42 2.12970 0.00000 -0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 0.00000 0.00001 0.00000 0.00001 2.08375 A44 2.18380 -0.00000 0.00000 0.00000 0.00000 2.18381 A45 2.03229 -0.00000 -0.00000 -0.00000 -0.00000 2.03229 A46 2.12909 -0.00000 -0.00001 0.00000 -0.00001 2.12908 A47 1.93537 -0.00000 -0.00001 -0.00000 -0.00001 1.93536 A48 1.94912 0.00000 0.00001 -0.00000 0.00001 1.94913 A49 1.99289 0.00000 0.00000 0.00000 0.00000 1.99289 A50 2.19243 -0.00000 -0.00000 0.00000 -0.00000 2.19243 A51 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A52 1.93214 0.00000 0.00000 -0.00000 0.00000 1.93214 A53 2.10042 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A54 2.25063 0.00000 0.00000 -0.00000 0.00000 2.25063 A55 1.99656 -0.00000 -0.00000 0.00000 -0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 -0.00000 -0.00000 2.07846 A57 2.20815 0.00000 0.00000 -0.00000 0.00000 2.20815 A58 2.11653 0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08744 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 -0.00000 -0.00000 0.00000 -0.00000 2.07921 A61 2.10658 0.00000 0.00000 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0.00000 0.00003 -0.00002 0.00001 -2.98227 D22 1.22389 0.00000 0.00003 -0.00002 0.00001 1.22391 D23 2.30429 0.00000 0.00001 -0.00002 -0.00001 2.30428 D24 0.15128 -0.00000 0.00001 -0.00003 -0.00002 0.15126 D25 -1.92573 -0.00000 0.00001 -0.00003 -0.00002 -1.92574 D26 -0.00541 -0.00000 -0.00000 0.00000 0.00000 -0.00541 D27 -3.13526 -0.00000 -0.00000 0.00000 0.00000 -3.13526 D28 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D29 -3.13769 0.00000 0.00001 -0.00000 0.00000 -3.13768 D30 1.20670 0.00000 0.00002 0.00000 0.00002 1.20672 D31 -1.29411 0.00000 0.00003 0.00000 0.00003 -1.29408 D32 -2.59808 -0.00000 0.00002 0.00000 0.00002 -2.59806 D33 -2.96768 -0.00000 0.00002 0.00000 0.00002 -2.96766 D34 0.81470 0.00000 0.00003 0.00000 0.00003 0.81473 D35 -0.48928 -0.00000 0.00002 0.00000 0.00003 -0.48925 D36 -0.86530 0.00000 0.00002 0.00000 0.00003 -0.86528 D37 2.91708 0.00000 0.00003 0.00000 0.00004 2.91711 D38 1.61310 0.00000 0.00002 0.00000 0.00003 1.61313 D39 -0.04032 0.00000 -0.00001 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0.00005 -0.11637 D76 3.01200 0.00000 0.00006 -0.00002 0.00004 3.01204 D77 1.20289 0.00000 0.00006 -0.00001 0.00005 1.20294 D78 -1.95188 0.00000 0.00006 -0.00001 0.00005 -1.95183 D79 -2.73323 0.00000 0.00005 -0.00001 0.00004 -2.73319 D80 0.39520 0.00000 0.00005 -0.00001 0.00003 0.39523 D81 0.00873 -0.00000 -0.00001 0.00000 -0.00000 0.00873 D82 -3.13949 -0.00000 -0.00001 0.00000 -0.00001 -3.13950 D83 -3.13056 -0.00000 -0.00000 0.00001 0.00001 -3.13055 D84 0.00440 -0.00000 -0.00000 0.00001 0.00000 0.00441 D85 -3.04537 0.00000 -0.00002 0.00008 0.00006 -3.04531 D86 0.09745 0.00000 -0.00002 0.00008 0.00006 0.09750 D87 0.10314 0.00000 -0.00002 0.00008 0.00006 0.10320 D88 -3.03723 0.00000 -0.00002 0.00008 0.00006 -3.03717 D89 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D90 0.01361 0.00000 0.00000 0.00001 0.00001 0.01362 D91 0.00567 0.00000 0.00000 0.00000 0.00000 0.00568 D92 -3.12920 0.00000 -0.00000 0.00001 0.00001 -3.12919 D93 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D94 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-3.13989 D112 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.185636D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636905 5.304886 7.292630 2 9 0 -1.112320 7.928916 3.839610 3 9 0 3.889896 9.619474 3.879534 4 8 0 3.111913 5.625455 4.902900 5 1 0 3.255990 5.387751 3.965297 6 7 0 5.261642 7.451523 0.951914 7 7 0 4.353242 6.048880 2.459977 8 7 0 4.952815 7.085682 3.083770 9 7 0 2.052642 7.543063 8.479017 10 7 0 -0.385699 9.409309 15.450018 11 6 0 4.561682 6.314309 1.182959 12 6 0 5.485894 7.911110 2.171148 13 6 0 4.938234 7.172791 4.535981 14 6 0 3.537413 6.927711 5.062589 15 6 0 2.418959 8.006992 4.925735 16 6 0 1.062358 7.512965 4.591952 17 6 0 0.117054 8.365557 4.152971 18 6 0 0.347507 9.796687 4.257168 19 6 0 1.635679 10.182253 4.203019 20 6 0 2.660487 9.346054 4.363887 21 6 0 3.072422 7.578966 6.295717 22 6 0 2.291761 6.919474 7.363195 23 6 0 1.000773 5.525858 8.868911 24 6 0 1.320356 6.766159 9.350003 25 6 0 0.952475 7.318227 10.667602 26 6 0 0.308908 6.531157 11.632064 27 6 0 -0.038608 7.064144 12.862990 28 6 0 0.260177 8.402501 13.146020 29 6 0 0.906711 9.198278 12.194207 30 6 0 1.248529 8.654626 10.964991 31 6 0 -0.097608 8.960176 14.422271 32 1 0 4.195795 5.665604 0.400366 33 1 0 6.011994 8.816022 2.438630 34 1 0 0.832094 6.462159 4.717010 35 1 0 -0.482312 10.433337 4.558862 36 1 0 3.700059 8.372164 6.689690 37 1 0 0.433120 4.738984 9.343526 38 1 0 0.080402 5.490900 11.427590 39 1 0 -0.536085 6.451642 13.606331 40 1 0 1.136026 10.233562 12.420372 41 1 0 1.748787 9.261418 10.219819 42 1 0 5.324482 8.148092 4.821106 43 1 0 5.582449 6.391179 4.947649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134893 0.000000 3 F 5.944818 5.280317 0.000000 4 O 2.826521 4.927542 4.195798 0.000000 5 H 3.701277 5.055240 4.279797 0.977938 0.000000 6 N 7.612585 7.013850 3.892641 4.854498 4.166805 7 N 5.593438 5.942247 3.870268 2.772736 1.976623 8 N 5.646326 6.169944 2.860618 2.971602 2.557200 9 N 2.567058 5.629384 5.370496 4.193792 5.144618 10 N 9.353084 11.726940 12.336976 11.738506 12.701718 11 C 6.848455 6.469857 4.318209 4.051459 3.210100 12 C 6.916408 6.805918 2.895566 4.280476 3.815597 13 C 4.689025 6.137252 2.741567 2.421638 2.518331 14 C 3.349414 4.911019 2.961326 1.379283 1.911734 15 C 3.676300 3.695362 2.420390 2.480408 2.912642 16 C 3.535446 2.338431 3.597206 2.803580 3.117892 17 C 4.640594 1.341720 3.985148 4.127921 4.330758 18 C 5.572509 2.407077 3.566865 5.045601 5.289913 19 C 5.773596 3.572268 2.345816 4.840817 5.066475 20 C 5.094732 4.064138 1.349371 3.786447 4.022644 21 C 2.868098 4.864874 3.266477 2.399522 3.204057 22 C 1.743763 5.002239 4.688275 2.898307 3.849887 23 C 1.714104 5.961017 7.070969 4.494004 5.399121 24 C 2.543286 6.134685 6.683559 4.928245 5.885724 25 C 3.989037 7.159455 7.746099 6.384390 7.345326 26 C 4.700851 8.043380 9.080908 7.345663 8.292888 27 C 6.077107 9.128093 10.132389 8.680935 9.635020 28 C 6.764079 9.418986 10.026147 9.153873 10.116783 29 C 6.302154 8.688329 8.843675 8.413747 9.367721 30 C 4.985762 7.541308 7.623086 7.028301 7.981108 31 C 8.197650 10.681098 11.290888 10.584886 11.548037 32 H 7.360798 6.717668 5.275535 4.631331 3.697183 33 H 7.418275 7.314750 2.687944 4.966167 4.656104 34 H 2.936124 2.588813 4.474389 2.435612 2.755848 35 H 6.185918 2.680739 4.498895 6.012699 6.307548 36 H 3.745442 5.610564 3.080388 3.329105 4.065247 37 H 2.444487 6.546537 8.100845 5.261266 6.108588 38 H 4.422126 8.058781 9.409065 7.195814 8.110538 39 H 6.774936 9.894607 11.146078 9.473130 10.414473 40 H 7.129970 9.164930 8.994822 9.036103 9.973186 41 H 4.922916 7.118186 6.701624 6.583917 7.509728 42 H 5.271667 6.514891 2.260434 3.356464 3.553948 43 H 4.716597 6.957897 3.798354 2.586868 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183113 6.614695 6.142385 0.000000 10 N 15.681849 14.229941 13.668323 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414427 12 C 1.322135 2.198687 1.341038 7.191098 14.596184 13 C 3.609407 2.432116 1.454894 4.900130 12.347569 14 C 4.488318 2.865574 2.438041 3.775604 11.377513 15 C 4.917382 3.695351 3.265283 3.602115 10.981490 16 C 5.557665 4.185544 4.194382 4.011340 11.117130 17 C 6.127725 5.116494 5.115256 4.810163 11.356295 18 C 6.369711 5.772510 5.471313 5.080386 11.223526 19 C 5.583384 5.244819 4.673848 5.042157 11.453314 20 C 4.690076 4.166732 3.464498 4.533713 11.497198 21 C 5.776258 4.323722 3.754438 2.409987 9.955399 22 C 7.085746 5.389730 5.042054 1.300423 8.874952 23 C 9.194674 7.251692 7.177711 2.308151 7.766239 24 C 9.302223 7.562099 7.250001 1.377838 6.863457 25 C 10.629265 8.974496 8.577371 2.459842 5.388398 26 C 11.808567 10.035756 9.744059 3.742494 4.831461 27 C 13.042869 11.337627 10.979430 4.880768 3.508986 28 C 13.214205 11.682646 11.180506 5.072719 2.596002 29 C 12.182189 10.795950 10.189901 4.225581 3.509296 30 C 10.854227 9.421487 8.848557 2.839407 4.832775 31 C 14.575600 13.091303 12.553171 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170882 33 H 2.152953 3.226296 2.128883 7.333702 14.511330 34 H 5.897092 4.202795 4.476226 4.100097 11.196704 35 H 7.409069 6.856484 6.551587 5.490655 10.939618 36 H 6.017324 4.869781 4.028286 2.569647 9.721751 37 H 10.054434 8.029099 8.069645 3.351580 7.731212 38 H 11.850278 9.949201 9.793011 4.098193 5.634811 39 H 13.955203 12.178217 11.885046 5.846543 3.488493 40 H 12.501439 11.272601 10.566416 4.859347 3.489096 41 H 10.075214 8.793108 8.119287 2.464846 5.650918 42 H 3.931896 3.305288 2.070069 4.944827 12.131389 43 H 4.146461 2.795824 2.086341 5.124152 12.451010 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622718 1.516470 0.000000 15 C 4.633013 4.123474 2.682265 1.560293 0.000000 16 C 5.030236 5.058308 3.891178 2.586488 1.481837 17 C 5.725671 5.740957 4.981281 3.820165 2.454485 18 C 6.271921 5.857466 5.295030 4.365229 2.817961 19 C 5.713427 4.910270 4.480468 3.866199 2.422314 20 C 4.787935 3.853582 3.152907 2.665627 1.472106 21 C 5.473349 4.790327 2.596710 1.470018 1.577046 22 C 6.611663 6.176017 3.880867 2.616200 2.672094 23 C 8.507384 8.406293 6.081963 4.784121 4.869899 24 C 8.798351 8.378459 6.035660 4.829426 4.724483 25 C 10.197680 9.648478 7.314657 6.184705 5.966072 26 C 11.283479 10.872644 8.496867 7.330654 7.183680 27 C 12.575692 12.064532 9.701537 8.582120 8.362333 28 C 12.883257 12.165418 9.875686 8.846306 8.508222 29 C 11.955070 11.094478 8.888431 7.933224 7.519093 30 C 10.589722 9.789778 7.559228 6.561979 6.185624 31 C 14.282471 13.504298 11.238024 10.244410 9.870454 32 H 1.080344 3.137247 4.463870 4.874701 5.396129 33 H 3.152567 1.080367 2.872638 4.071171 4.444111 34 H 5.140156 5.498975 4.171110 2.766752 2.224459 35 H 7.335188 6.905237 6.325662 5.357363 3.799884 36 H 5.941485 4.880471 2.758628 2.181823 2.210454 37 H 9.280169 9.329304 7.023671 5.723074 5.842971 38 H 11.212152 10.989016 8.597765 7.384347 7.353482 39 H 13.429307 13.006064 10.618827 9.477107 9.300761 40 H 12.384471 11.373730 9.273011 8.416191 7.922949 41 H 9.912753 8.976102 6.844045 5.936530 5.481792 42 H 4.144966 2.665425 1.087058 2.177443 2.910828 43 H 3.901380 3.166776 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635818 3.734205 4.061913 3.636031 2.650332 22 C 3.089248 4.138362 4.658957 4.589432 3.875577 23 C 4.716436 5.575387 6.319408 6.622361 6.135454 24 C 4.823208 5.569125 6.005623 6.185513 5.771756 25 C 6.079764 6.650958 6.899451 7.103538 6.838583 26 C 7.148063 7.703159 8.065623 8.383408 8.141251 27 C 8.356054 8.808083 9.037480 9.355262 9.204726 28 C 8.637526 8.994263 8.997948 9.221539 9.153012 29 C 7.788376 8.122713 7.979186 8.084473 8.025677 30 C 6.477166 6.911397 6.863748 6.943183 6.785740 31 C 10.003755 10.288740 10.209172 10.436995 10.436814 32 H 5.549825 6.165056 6.837403 6.435408 5.622489 33 H 5.552806 6.155664 6.029528 4.912412 3.901301 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477959 4.390092 4.380187 3.704270 2.727367 37 H 5.537903 6.339857 7.173474 7.582885 7.140243 38 H 7.195758 7.822089 8.368160 8.753406 8.450737 39 H 9.216315 9.667248 9.968797 10.346802 10.198945 40 H 8.288018 8.536842 8.212827 8.232690 8.247340 41 H 5.933058 6.346004 6.148440 6.087908 5.927082 42 H 4.315276 5.254617 5.273156 4.257595 2.956524 43 H 4.670776 5.865170 6.283221 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020648 2.507201 1.401372 27 C 7.285095 5.974888 4.404464 3.778446 2.422092 28 C 7.450743 6.306169 5.207420 4.267474 2.792397 29 C 6.488811 5.518151 4.955110 3.765077 2.422233 30 C 5.126963 4.131830 3.774139 2.485890 1.400732 31 C 8.831631 7.726843 6.621238 5.705457 4.230392 32 H 6.299054 7.326563 9.052289 9.464427 10.893412 33 H 5.004849 6.456654 8.791248 8.601191 9.775383 34 H 2.959502 3.056479 4.259506 4.668559 6.013060 35 H 4.878548 5.282707 6.697717 6.297050 7.005657 36 H 1.085497 2.132422 4.487384 3.914014 4.948110 37 H 4.931588 3.482929 1.080121 2.212842 2.945403 38 H 6.296692 4.842545 2.719402 2.734985 2.162687 39 H 8.230265 6.869668 5.065784 4.654206 3.406305 40 H 6.950389 6.155806 5.898614 4.635087 3.406622 41 H 4.470037 3.733607 4.042139 2.677023 2.147235 42 H 2.751391 4.143563 6.477290 6.201102 7.347424 43 H 3.086804 4.116137 6.092358 6.138955 7.417138 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916715 13.236429 13.617319 12.743334 11.368022 33 H 11.057352 12.179743 12.161521 11.017320 9.768085 34 H 6.935161 8.214469 8.668346 7.962437 6.634576 35 H 8.116848 8.972562 8.855216 7.858324 6.870088 36 H 6.270269 7.334724 7.315594 6.227759 4.936394 37 H 2.909418 4.244469 5.283013 5.313754 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611597 9.726745 9.747620 8.659227 7.390351 43 H 8.515353 9.731484 9.979242 9.069451 7.753351 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451977 4.168720 0.000000 34 H 10.064618 5.530135 6.128871 0.000000 35 H 9.980232 7.868231 7.020478 4.186040 0.000000 36 H 8.634863 6.864897 4.859379 3.970493 5.126509 37 H 6.625239 9.746613 9.768504 4.953097 7.493776 38 H 4.586467 11.771434 11.271275 6.822043 8.480788 39 H 2.674091 14.050127 13.159985 8.994002 9.885013 40 H 2.674128 13.217752 11.199093 8.582404 8.028840 41 H 4.600057 10.739618 8.883706 6.241562 6.196583 42 H 11.056261 5.194191 2.568073 4.799454 6.245797 43 H 11.341572 4.809059 3.515615 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622032 2.243460 0.000000 39 H 8.335062 4.695111 2.459674 0.000000 40 H 6.548266 6.336517 4.959113 4.301787 0.000000 41 H 4.130382 4.790750 4.296397 4.958220 2.482534 42 H 2.486073 7.483296 8.843454 10.695998 8.924191 43 H 3.240740 6.969151 8.548255 10.602495 9.506639 41 42 43 41 H 0.000000 42 H 6.570479 0.000000 43 H 7.122571 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483263705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000064 0.000046 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. B after Tr= 0.000028 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2224 2139. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000123 -0.000000158 -0.000001080 2 9 0.000000033 0.000001533 0.000000048 3 9 0.000000090 0.000001323 0.000000979 4 8 -0.000000031 0.000000924 -0.000000982 5 1 0.000000001 0.000001342 -0.000000904 6 7 0.000000159 0.000002603 0.000000064 7 7 0.000000039 0.000001956 -0.000000658 8 7 0.000000106 0.000001716 -0.000000190 9 7 -0.000000073 -0.000000701 0.000000104 10 7 -0.000000206 -0.000003807 0.000000824 11 6 0.000000131 0.000002554 -0.000000612 12 6 0.000000188 0.000002081 0.000000245 13 6 0.000000077 0.000001010 -0.000000049 14 6 -0.000000010 0.000000727 -0.000000183 15 6 0.000000132 0.000000939 0.000000094 16 6 0.000000110 0.000001080 -0.000000049 17 6 0.000000181 0.000001309 0.000000326 18 6 0.000000197 0.000001415 0.000000950 19 6 0.000000286 0.000001159 0.000001228 20 6 0.000000059 0.000001138 0.000000790 21 6 0.000000037 0.000000324 0.000000026 22 6 -0.000000007 -0.000000308 -0.000000396 23 6 -0.000000100 -0.000000790 -0.000000936 24 6 -0.000000149 -0.000001121 -0.000000362 25 6 -0.000000097 -0.000001703 -0.000000177 26 6 -0.000000166 -0.000002109 -0.000000578 27 6 -0.000000197 -0.000002730 -0.000000315 28 6 -0.000000164 -0.000002738 0.000000365 29 6 -0.000000071 -0.000002371 0.000000683 30 6 -0.000000070 -0.000001820 0.000000471 31 6 -0.000000138 -0.000003433 0.000000467 32 1 0.000000115 0.000002928 -0.000000807 33 1 0.000000165 0.000001873 0.000000686 34 1 0.000000031 0.000001068 -0.000000592 35 1 0.000000147 0.000001193 0.000001253 36 1 -0.000000005 0.000000055 0.000000410 37 1 -0.000000174 -0.000001035 -0.000001355 38 1 -0.000000235 -0.000002002 -0.000001047 39 1 -0.000000261 -0.000002994 -0.000000615 40 1 -0.000000052 -0.000002497 0.000001185 41 1 -0.000000049 -0.000001527 0.000000795 42 1 0.000000094 0.000000815 0.000000339 43 1 -0.000000001 0.000000781 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003807 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 96 DE= -6.68D-11 DEPred=-1.19D-10 R= 5.64D-01 Trust test= 5.64D-01 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00015 0.00180 0.00262 0.00400 0.00754 Eigenvalues --- 0.00902 0.01263 0.01479 0.01560 0.01717 Eigenvalues --- 0.01807 0.01871 0.01933 0.02011 0.02086 Eigenvalues --- 0.02098 0.02108 0.02146 0.02166 0.02174 Eigenvalues --- 0.02198 0.02206 0.02233 0.02263 0.02358 Eigenvalues --- 0.02460 0.02516 0.02538 0.02614 0.02678 Eigenvalues --- 0.03024 0.03338 0.04371 0.05242 0.05698 Eigenvalues --- 0.05747 0.05958 0.06662 0.06739 0.07471 Eigenvalues --- 0.07862 0.08198 0.09136 0.10319 0.12430 Eigenvalues --- 0.13024 0.13457 0.14473 0.14706 0.15754 Eigenvalues --- 0.15960 0.15984 0.16013 0.16018 0.16044 Eigenvalues --- 0.16159 0.17104 0.18224 0.20070 0.20685 Eigenvalues --- 0.21965 0.22114 0.22717 0.22939 0.23721 Eigenvalues --- 0.23865 0.24279 0.24721 0.24752 0.24911 Eigenvalues --- 0.25865 0.26791 0.27436 0.27847 0.28868 Eigenvalues --- 0.29572 0.30215 0.30736 0.32031 0.32652 Eigenvalues --- 0.33138 0.33824 0.34321 0.34760 0.34902 Eigenvalues --- 0.34989 0.35276 0.35310 0.35409 0.35453 Eigenvalues --- 0.35467 0.35494 0.35583 0.35810 0.35944 Eigenvalues --- 0.36203 0.36680 0.38941 0.40147 0.42085 Eigenvalues --- 0.42639 0.44139 0.45772 0.45893 0.46094 Eigenvalues --- 0.46658 0.47785 0.48215 0.49216 0.50111 Eigenvalues --- 0.50764 0.51391 0.51846 0.52248 0.54255 Eigenvalues --- 0.54493 0.55306 0.56347 0.59087 0.60877 Eigenvalues --- 0.63957 0.68730 1.29718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.11792800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57196 0.42804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 -0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 -0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 -0.00000 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00568 D92 -3.12919 -0.00000 -0.00000 0.00000 -0.00000 -3.12919 D93 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D94 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D95 -0.00444 -0.00000 0.00000 -0.00000 0.00000 -0.00444 D96 3.13837 0.00000 0.00000 -0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 -0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D100 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D101 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 -0.00000 0.00000 3.13721 D104 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D105 0.00238 0.00000 -0.00000 0.00000 -0.00000 0.00238 D106 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000024 0.000004 NO Predicted change in Energy=-5.631214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636941 5.304872 7.292641 2 9 0 -1.112326 7.928909 3.839651 3 9 0 3.889886 9.619471 3.879521 4 8 0 3.111924 5.625453 4.902899 5 1 0 3.255995 5.387752 3.965294 6 7 0 5.261630 7.451530 0.951903 7 7 0 4.353227 6.048890 2.459968 8 7 0 4.952812 7.085687 3.083760 9 7 0 2.052652 7.543060 8.479018 10 7 0 -0.385736 9.409327 15.449995 11 6 0 4.561662 6.314321 1.182949 12 6 0 5.485893 7.911112 2.171137 13 6 0 4.938239 7.172794 4.535971 14 6 0 3.537422 6.927710 5.062588 15 6 0 2.418965 8.006987 4.925740 16 6 0 1.062361 7.512958 4.591968 17 6 0 0.117052 8.365550 4.153002 18 6 0 0.347503 9.796681 4.257201 19 6 0 1.635674 10.182248 4.203039 20 6 0 2.660485 9.346050 4.363891 21 6 0 3.072437 7.578963 6.295719 22 6 0 2.291780 6.919468 7.363199 23 6 0 1.000803 5.525846 8.868919 24 6 0 1.320371 6.766154 9.350005 25 6 0 0.952479 7.318226 10.667599 26 6 0 0.308879 6.531167 11.632048 27 6 0 -0.038646 7.064159 12.862969 28 6 0 0.260160 8.402510 13.146007 29 6 0 0.906725 9.198275 12.194207 30 6 0 1.248554 8.654618 10.964995 31 6 0 -0.097636 8.960190 14.422253 32 1 0 4.195765 5.665621 0.400357 33 1 0 6.012002 8.816019 2.438617 34 1 0 0.832101 6.462150 4.717024 35 1 0 -0.482313 10.433329 4.558907 36 1 0 3.700073 8.372162 6.689689 37 1 0 0.433160 4.738967 9.343537 38 1 0 0.080353 5.490916 11.427569 39 1 0 -0.536149 6.451666 13.606302 40 1 0 1.136058 10.233554 12.420377 41 1 0 1.748837 9.261402 10.219833 42 1 0 5.324487 8.148095 4.821095 43 1 0 5.582458 6.391182 4.947635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134898 0.000000 3 F 5.944822 5.280314 0.000000 4 O 2.826519 4.927545 4.195797 0.000000 5 H 3.701276 5.055244 4.279792 0.977938 0.000000 6 N 7.612586 7.013865 3.892633 4.854499 4.166806 7 N 5.593434 5.942245 3.870253 2.772733 1.976621 8 N 5.646324 6.169951 2.860613 2.971602 2.557200 9 N 2.567058 5.629359 5.370501 4.193793 5.144618 10 N 9.353085 11.726877 12.336976 11.738508 12.701718 11 C 6.848453 6.469861 4.318194 4.051458 3.210100 12 C 6.916409 6.805935 2.895566 4.280478 3.815598 13 C 4.689022 6.137256 2.741569 2.421637 2.518332 14 C 3.349413 4.911021 2.961327 1.379283 1.911734 15 C 3.676303 3.695362 2.420390 2.480407 2.912640 16 C 3.535452 2.338431 3.597204 2.803580 3.117892 17 C 4.640598 1.341720 3.985146 4.127923 4.330760 18 C 5.572512 2.407077 3.566865 5.045602 5.289914 19 C 5.773598 3.572267 2.345816 4.840816 5.066474 20 C 5.094736 4.064138 1.349371 3.786446 4.022641 21 C 2.868098 4.864871 3.266483 2.399522 3.204057 22 C 1.743763 5.002229 4.688280 2.898307 3.849886 23 C 1.714104 5.961003 7.070973 4.494003 5.399120 24 C 2.543287 6.134657 6.683564 4.928246 5.885724 25 C 3.989038 7.159415 7.746102 6.384391 7.345326 26 C 4.700851 8.043317 9.080909 7.345667 8.292890 27 C 6.077108 9.128025 10.132390 8.680938 9.635021 28 C 6.764080 9.418931 10.026149 9.153875 10.116782 29 C 6.302154 8.688294 8.843679 8.413746 9.367720 30 C 4.985763 7.541282 7.623091 7.028300 7.981106 31 C 8.197651 10.681039 11.290889 10.584888 11.548037 32 H 7.360795 6.717667 5.275516 4.631330 3.697182 33 H 7.418278 7.314774 2.687957 4.966170 4.656107 34 H 2.936131 2.588814 4.474386 2.435613 2.755847 35 H 6.185920 2.680739 4.498895 6.012699 6.307549 36 H 3.745441 5.610559 3.080398 3.329106 4.065248 37 H 2.444487 6.546527 8.100849 5.261264 6.108586 38 H 4.422127 8.058708 9.409066 7.195820 8.110542 39 H 6.774937 9.894528 11.146077 9.473135 10.414476 40 H 7.129970 9.164905 8.994826 9.036101 9.973183 41 H 4.922916 7.118182 6.701632 6.583914 7.509724 42 H 5.271665 6.514894 2.260440 3.356464 3.553949 43 H 4.716591 6.957900 3.798357 2.586867 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614692 6.142387 0.000000 10 N 15.681849 14.229938 13.668327 7.617297 0.000000 11 C 1.355205 1.320862 2.088322 7.812653 15.414422 12 C 1.322135 2.198687 1.341038 7.191103 14.596190 13 C 3.609407 2.432116 1.454894 4.900135 12.347579 14 C 4.488319 2.865570 2.438041 3.775605 11.377514 15 C 4.917383 3.695341 3.265282 3.602110 10.981478 16 C 5.557670 4.185536 4.194384 4.011326 11.117102 17 C 6.127736 5.116489 5.115262 4.810141 11.356246 18 C 6.369723 5.772505 5.471319 5.080362 11.223472 19 C 5.583391 5.244811 4.673851 5.042140 11.453276 20 C 4.690077 4.166721 3.464498 4.533707 11.497181 21 C 5.776259 4.323718 3.754439 2.409988 9.955399 22 C 7.085747 5.389726 5.042055 1.300423 8.874951 23 C 9.194674 7.251688 7.177711 2.308151 7.766240 24 C 9.302224 7.562096 7.250003 1.377838 6.863457 25 C 10.629266 8.974493 8.577374 2.459842 5.388398 26 C 11.808569 10.035756 9.744067 3.742496 4.831461 27 C 13.042871 11.337626 10.979438 4.880769 3.508986 28 C 13.214205 11.682643 11.180510 5.072718 2.596002 29 C 12.182188 10.795944 10.189901 4.225579 3.509296 30 C 10.854225 9.421481 8.848556 2.839405 4.832775 31 C 14.575600 13.091299 12.553175 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566357 16.170872 33 H 2.152953 3.226297 2.128883 7.333711 14.511341 34 H 5.897095 4.202787 4.476227 4.100086 11.196680 35 H 7.409082 6.856479 6.551592 5.490625 10.939548 36 H 6.017326 4.869779 4.028287 2.569650 9.721755 37 H 10.054434 8.029094 8.069644 3.351580 7.731215 38 H 11.850283 9.949204 9.793022 4.098196 5.634811 39 H 13.955206 12.178218 11.885056 5.846544 3.488493 40 H 12.501436 11.272593 10.566414 4.859344 3.489096 41 H 10.075211 8.793099 8.119282 2.464841 5.650918 42 H 3.931895 3.305288 2.070069 4.944833 12.131400 43 H 4.146461 2.795829 2.086341 5.124160 12.451028 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059176 3.622721 1.516470 0.000000 15 C 4.633007 4.123479 2.682264 1.560293 0.000000 16 C 5.030233 5.058318 3.891179 2.586489 1.481837 17 C 5.725672 5.740972 4.981283 3.820166 2.454485 18 C 6.271921 5.857481 5.295031 4.365229 2.817961 19 C 5.713423 4.910282 4.480468 3.866198 2.422313 20 C 4.787928 3.853589 3.152906 2.665627 1.472106 21 C 5.473347 4.790331 2.596710 1.470019 1.577046 22 C 6.611661 6.176020 3.880868 2.616200 2.672093 23 C 8.507382 8.406295 6.081963 4.784121 4.869898 24 C 8.798348 8.378463 6.035664 4.829427 4.724479 25 C 10.197677 9.648483 7.314663 6.184706 5.966064 26 C 11.283478 10.872652 8.496880 7.330658 7.183668 27 C 12.575690 12.064541 9.701551 8.582123 8.362319 28 C 12.883253 12.165423 9.875694 8.846307 8.508212 29 C 11.955064 11.094480 8.888433 7.933223 7.519086 30 C 10.589717 9.789780 7.559228 6.561977 6.185620 31 C 14.282467 13.504303 11.238033 10.244411 9.870443 32 H 1.080344 3.137247 4.463871 4.874698 5.396119 33 H 3.152567 1.080367 2.872638 4.071177 4.444123 34 H 5.140152 5.498982 4.171111 2.766753 2.224459 35 H 7.335190 6.905253 6.325662 5.357362 3.799884 36 H 5.941484 4.880475 2.758630 2.181824 2.210454 37 H 9.280166 9.329305 7.023670 5.723073 5.842971 38 H 11.212152 10.989028 8.597784 7.384354 7.353468 39 H 13.429305 13.006074 10.618844 9.477112 9.300746 40 H 12.384464 11.373730 9.273009 8.416188 7.922944 41 H 9.912747 8.976101 6.844038 5.936526 5.481793 42 H 4.144965 2.665425 1.087058 2.177444 2.910829 43 H 3.901384 3.166773 1.093344 2.117368 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061908 3.636027 2.650332 22 C 3.089243 4.138353 4.658947 4.589425 3.875576 23 C 4.716430 5.575376 6.319397 6.622354 6.135452 24 C 4.823195 5.569102 6.005599 6.185497 5.771750 25 C 6.079744 6.650925 6.899416 7.103514 6.838574 26 C 7.148034 7.703110 8.065572 8.383374 8.141236 27 C 8.356022 8.808030 9.037424 9.355224 9.204709 28 C 8.637501 8.994220 8.997900 9.221506 9.152998 29 C 7.788361 8.122684 7.979153 8.084450 8.025668 30 C 6.477155 6.911376 6.863724 6.943167 6.785735 31 C 10.003729 10.288693 10.209121 10.436959 10.436798 32 H 5.549817 6.165052 6.837399 6.435400 5.622477 33 H 5.552822 6.155687 6.029552 4.912434 3.901318 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303889 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390087 4.380180 3.704265 2.727368 37 H 5.537900 6.339850 7.173467 7.582880 7.140243 38 H 7.195723 7.822032 8.368103 8.753368 8.450720 39 H 9.216279 9.667187 9.968733 10.346758 10.198925 40 H 8.288008 8.536821 8.212802 8.232672 8.247333 41 H 5.933058 6.346000 6.148434 6.087904 5.927084 42 H 4.315277 5.254619 5.273157 4.257595 2.956525 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587728 2.539726 1.475189 0.000000 26 C 6.100126 4.722896 3.020648 2.507201 1.401372 27 C 7.285097 5.974889 4.404464 3.778446 2.422092 28 C 7.450743 6.306168 5.207421 4.267475 2.792397 29 C 6.488809 5.518150 4.955111 3.765077 2.422233 30 C 5.126960 4.131828 3.774140 2.485890 1.400732 31 C 8.831631 7.726843 6.621239 5.705457 4.230392 32 H 6.299051 7.326559 9.052285 9.464421 10.893405 33 H 5.004856 6.456660 8.791253 8.601199 9.775393 34 H 2.959502 3.056476 4.259502 4.668548 6.013044 35 H 4.878542 5.282695 6.697703 6.297020 7.005613 36 H 1.085498 2.132423 4.487384 3.914016 4.948113 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296696 4.842548 2.719400 2.734986 2.162687 39 H 8.230268 6.869669 5.065783 4.654206 3.406305 40 H 6.950386 6.155804 5.898616 4.635086 3.406622 41 H 4.470033 3.733605 4.042141 2.677022 2.147234 42 H 2.751392 4.143565 6.477292 6.201107 7.347432 43 H 3.086804 4.116139 6.092359 6.138962 7.417150 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916709 13.236422 13.617310 12.743325 11.368014 33 H 11.057366 12.179757 12.161532 11.017327 9.768091 34 H 6.935134 8.214441 8.668326 7.962425 6.634568 35 H 8.116783 8.972491 8.855155 7.858281 6.870056 36 H 6.270277 7.334731 7.315597 6.227758 4.936392 37 H 2.909417 4.244470 5.283015 5.313757 4.315822 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611612 9.726760 9.747630 8.659231 7.390352 43 H 8.515375 9.731507 9.979258 9.069457 7.753354 31 32 33 34 35 31 C 0.000000 32 H 15.030005 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064596 5.530127 6.128883 0.000000 35 H 9.980165 7.868227 7.020503 4.186041 0.000000 36 H 8.634866 6.864894 4.859386 3.970493 5.126499 37 H 6.625241 9.746608 9.768508 4.953094 7.493766 38 H 4.586467 11.771429 11.271292 6.822011 8.480716 39 H 2.674091 14.050119 13.160001 8.993969 9.884932 40 H 2.674128 13.217742 11.199097 8.582397 8.028807 41 H 4.600057 10.739610 8.883708 6.241564 6.196573 42 H 11.056272 5.194190 2.568073 4.799456 6.245796 43 H 11.341590 4.809064 3.515609 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622043 2.243454 0.000000 39 H 8.335071 4.695110 2.459673 0.000000 40 H 6.548263 6.336521 4.959113 4.301787 0.000000 41 H 4.130374 4.790754 4.296397 4.958220 2.482533 42 H 2.486076 7.483296 8.843474 10.696017 8.924190 43 H 3.240742 6.969149 8.548285 10.602524 9.506639 41 42 43 41 H 0.000000 42 H 6.570472 0.000000 43 H 7.122562 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276233 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2490867048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000043 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1765 1269. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000147 -0.000000078 -0.000001022 2 9 0.000000088 0.000001563 0.000000063 3 9 0.000000076 0.000001367 0.000001039 4 8 -0.000000021 0.000000762 -0.000000923 5 1 -0.000000028 0.000001378 -0.000000899 6 7 0.000000263 0.000002716 -0.000000146 7 7 0.000000252 0.000002051 -0.000000706 8 7 -0.000000027 0.000001795 -0.000000182 9 7 0.000000057 -0.000000764 -0.000000412 10 7 -0.000000179 -0.000003834 0.000000839 11 6 0.000000052 0.000002457 -0.000000388 12 6 0.000000037 0.000001857 0.000000308 13 6 0.000000197 0.000000952 -0.000000144 14 6 -0.000000062 0.000000823 -0.000000237 15 6 0.000000019 0.000000878 0.000000173 16 6 0.000000025 0.000001251 -0.000000016 17 6 0.000000184 0.000001035 0.000000264 18 6 0.000000025 0.000001333 0.000000964 19 6 0.000000377 0.000001459 0.000001130 20 6 0.000000241 0.000001017 0.000000800 21 6 -0.000000040 0.000000280 0.000000120 22 6 0.000000088 -0.000000079 -0.000000242 23 6 -0.000000197 -0.000000888 -0.000001020 24 6 -0.000000085 -0.000001204 -0.000000313 25 6 -0.000000111 -0.000001738 -0.000000123 26 6 -0.000000172 -0.000002150 -0.000000518 27 6 -0.000000113 -0.000002456 -0.000000116 28 6 -0.000000191 -0.000002856 0.000000369 29 6 -0.000000171 -0.000002392 0.000000850 30 6 -0.000000121 -0.000001675 0.000000480 31 6 -0.000000107 -0.000003483 0.000000258 32 1 0.000000141 0.000002930 -0.000000828 33 1 0.000000160 0.000001926 0.000000710 34 1 0.000000045 0.000001134 -0.000000579 35 1 0.000000160 0.000001202 0.000001248 36 1 0.000000014 -0.000000014 0.000000391 37 1 -0.000000223 -0.000001072 -0.000001312 38 1 -0.000000218 -0.000002068 -0.000001073 39 1 -0.000000194 -0.000002986 -0.000000663 40 1 -0.000000082 -0.000002529 0.000001145 41 1 -0.000000074 -0.000001510 0.000000753 42 1 0.000000025 0.000000812 0.000000368 43 1 0.000000036 0.000000797 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000074 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 97 DE= -4.73D-11 DEPred=-5.63D-12 R= 8.40D+00 Trust test= 8.40D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00010 0.00118 0.00249 0.00440 0.00705 Eigenvalues --- 0.00787 0.01186 0.01503 0.01559 0.01646 Eigenvalues --- 0.01817 0.01884 0.01926 0.02013 0.02063 Eigenvalues --- 0.02094 0.02108 0.02146 0.02165 0.02174 Eigenvalues --- 0.02196 0.02206 0.02227 0.02256 0.02351 Eigenvalues --- 0.02480 0.02505 0.02561 0.02596 0.02697 Eigenvalues --- 0.02902 0.03337 0.04279 0.05329 0.05440 Eigenvalues --- 0.05711 0.06002 0.06702 0.06759 0.07475 Eigenvalues --- 0.07765 0.08339 0.08951 0.10148 0.10814 Eigenvalues --- 0.12622 0.13152 0.14420 0.14915 0.15896 Eigenvalues --- 0.15974 0.16008 0.16019 0.16039 0.16150 Eigenvalues --- 0.16200 0.17186 0.18244 0.19650 0.20418 Eigenvalues --- 0.21379 0.22023 0.22707 0.23102 0.23643 Eigenvalues --- 0.23856 0.24205 0.24530 0.24813 0.24858 Eigenvalues --- 0.25930 0.26902 0.27392 0.28232 0.29013 Eigenvalues --- 0.29504 0.30008 0.30935 0.31908 0.32717 Eigenvalues --- 0.33244 0.33626 0.34386 0.34665 0.34918 Eigenvalues --- 0.34996 0.35281 0.35315 0.35413 0.35454 Eigenvalues --- 0.35488 0.35514 0.35621 0.35827 0.35962 Eigenvalues --- 0.36205 0.36737 0.38706 0.40139 0.42077 Eigenvalues --- 0.42624 0.43972 0.45311 0.45874 0.46425 Eigenvalues --- 0.46749 0.47044 0.47940 0.49397 0.50616 Eigenvalues --- 0.50986 0.51646 0.52164 0.53235 0.54255 Eigenvalues --- 0.54706 0.55228 0.56591 0.59095 0.60916 Eigenvalues --- 0.64317 0.68580 1.30166 Eigenvalue 1 is 9.61D-05 Eigenvector: D88 D87 D86 D85 D76 1 0.49251 0.49068 0.46853 0.46670 -0.08728 D78 D75 D77 D80 D79 1 -0.08254 -0.08152 -0.07678 -0.07289 -0.06713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-9.21755437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14611 0.85389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.572317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636902 5.304890 7.292626 2 9 0 -1.112328 7.928917 3.839622 3 9 0 3.889885 9.619473 3.879514 4 8 0 3.111915 5.625457 4.902901 5 1 0 3.255995 5.387752 3.965298 6 7 0 5.261652 7.451514 0.951913 7 7 0 4.353250 6.048875 2.459979 8 7 0 4.952818 7.085682 3.083770 9 7 0 2.052642 7.543066 8.479016 10 7 0 -0.385698 9.409305 15.450019 11 6 0 4.561693 6.314299 1.182961 12 6 0 5.485899 7.911106 2.171146 13 6 0 4.938234 7.172797 4.535981 14 6 0 3.537412 6.927715 5.062587 15 6 0 2.418957 8.006992 4.925730 16 6 0 1.062355 7.512964 4.591950 17 6 0 0.117048 8.365557 4.152979 18 6 0 0.347500 9.796688 4.257181 19 6 0 1.635672 10.182252 4.203024 20 6 0 2.660482 9.346055 4.363881 21 6 0 3.072420 7.578971 6.295715 22 6 0 2.291759 6.919478 7.363193 23 6 0 1.000772 5.525861 8.868908 24 6 0 1.320356 6.766161 9.350001 25 6 0 0.952475 7.318227 10.667601 26 6 0 0.308901 6.531159 11.632059 27 6 0 -0.038614 7.064145 12.862985 28 6 0 0.260178 8.402500 13.146020 29 6 0 0.906719 9.198275 12.194211 30 6 0 1.248537 8.654624 10.964994 31 6 0 -0.097607 8.960174 14.422271 32 1 0 4.195811 5.665590 0.400370 33 1 0 6.011996 8.816021 2.438625 34 1 0 0.832094 6.462157 4.717004 35 1 0 -0.482316 10.433336 4.558886 36 1 0 3.700055 8.372170 6.689687 37 1 0 0.433119 4.738986 9.343523 38 1 0 0.080388 5.490904 11.427582 39 1 0 -0.536098 6.451645 13.606324 40 1 0 1.136041 10.233557 12.420380 41 1 0 1.748801 9.261415 10.219826 42 1 0 5.324478 8.148100 4.821103 43 1 0 5.582450 6.391189 4.947653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134883 0.000000 3 F 5.944821 5.280313 0.000000 4 O 2.826520 4.927547 4.195798 0.000000 5 H 3.701276 5.055251 4.279795 0.977938 0.000000 6 N 7.612585 7.013872 3.892639 4.854498 4.166804 7 N 5.593437 5.942265 3.870265 2.772735 1.976622 8 N 5.646325 6.169956 2.860617 2.971602 2.557199 9 N 2.567058 5.629377 5.370507 4.193791 5.144618 10 N 9.353084 11.726929 12.336992 11.738505 12.701718 11 C 6.848454 6.469881 4.318205 4.051458 3.210099 12 C 6.916408 6.805933 2.895565 4.280476 3.815596 13 C 4.689026 6.137257 2.741570 2.421638 2.518331 14 C 3.349414 4.911021 2.961328 1.379283 1.911734 15 C 3.676297 3.695362 2.420391 2.480407 2.912642 16 C 3.535441 2.338431 3.597203 2.803581 3.117897 17 C 4.640584 1.341720 3.985146 4.127924 4.330767 18 C 5.572498 2.407077 3.566865 5.045603 5.289920 19 C 5.773587 3.572266 2.345816 4.840816 5.066478 20 C 5.094730 4.064138 1.349371 3.786447 4.022644 21 C 2.868098 4.864871 3.266485 2.399522 3.204058 22 C 1.743764 5.002232 4.688283 2.898307 3.849887 23 C 1.714104 5.961005 7.070975 4.494002 5.399120 24 C 2.543286 6.134675 6.683569 4.928244 5.885724 25 C 3.989037 7.159445 7.746111 6.384389 7.345326 26 C 4.700850 8.043363 9.080919 7.345662 8.292887 27 C 6.077107 9.128076 10.132402 8.680933 9.635019 28 C 6.764079 9.418975 10.026162 9.153872 10.116782 29 C 6.302154 8.688325 8.843692 8.413746 9.367721 30 C 4.985763 7.541304 7.623102 7.028300 7.981109 31 C 8.197649 10.681087 11.290904 10.584885 11.548037 32 H 7.360796 6.717696 5.275531 4.631330 3.697182 33 H 7.418276 7.314762 2.687946 4.966168 4.656103 34 H 2.936122 2.588815 4.474385 2.435613 2.755850 35 H 6.185901 2.680740 4.498896 6.012698 6.307554 36 H 3.745443 5.610559 3.080401 3.329106 4.065248 37 H 2.444487 6.546525 8.100850 5.261265 6.108587 38 H 4.422125 8.058760 9.409074 7.195813 8.110536 39 H 6.774936 9.894587 11.146089 9.473129 10.414472 40 H 7.129970 9.164929 8.994840 9.036103 9.973186 41 H 4.922916 7.118189 6.701641 6.583917 7.509728 42 H 5.271668 6.514892 2.260439 3.356464 3.553948 43 H 4.716597 6.957902 3.798357 2.586869 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614696 6.142385 0.000000 10 N 15.681855 14.229941 13.668324 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812658 15.414431 12 C 1.322134 2.198687 1.341038 7.191101 14.596188 13 C 3.609407 2.432116 1.454894 4.900129 12.347568 14 C 4.488319 2.865575 2.438041 3.775604 11.377513 15 C 4.917386 3.695353 3.265284 3.602118 10.981495 16 C 5.557674 4.185552 4.194387 4.011341 11.117132 17 C 6.127744 5.116509 5.115267 4.810156 11.356287 18 C 6.369735 5.772526 5.471325 5.080375 11.223514 19 C 5.583403 5.244830 4.673856 5.042150 11.453308 20 C 4.690085 4.166737 3.464502 4.533715 11.497202 21 C 5.776261 4.323723 3.754440 2.409988 9.955400 22 C 7.085748 5.389730 5.042055 1.300423 8.874952 23 C 9.194675 7.251691 7.177711 2.308151 7.766238 24 C 9.302226 7.562099 7.250002 1.377838 6.863457 25 C 10.629269 8.974496 8.577372 2.459842 5.388398 26 C 11.808569 10.035756 9.744060 3.742495 4.831460 27 C 13.042872 11.337626 10.979431 4.880769 3.508986 28 C 13.214210 11.682647 11.180507 5.072719 2.596002 29 C 12.182195 10.795951 10.189902 4.225581 3.509296 30 C 10.854232 9.421488 8.848557 2.839407 4.832775 31 C 14.575605 13.091303 12.553172 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170886 33 H 2.152953 3.226296 2.128883 7.333705 14.511335 34 H 5.897094 4.202797 4.476227 4.100102 11.196710 35 H 7.409095 6.856501 6.551598 5.490636 10.939595 36 H 6.017328 4.869783 4.028288 2.569646 9.721751 37 H 10.054434 8.029098 8.069645 3.351580 7.731211 38 H 11.850279 9.949199 9.793012 4.098193 5.634811 39 H 13.955205 12.178216 11.885047 5.846543 3.488493 40 H 12.501446 11.272602 10.566417 4.859347 3.489096 41 H 10.075220 8.793110 8.119287 2.464845 5.650918 42 H 3.931896 3.305289 2.070069 4.944826 12.131389 43 H 4.146461 2.795824 2.086341 5.124148 12.451004 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622719 1.516470 0.000000 15 C 4.633017 4.123477 2.682264 1.560292 0.000000 16 C 5.030246 5.058315 3.891180 2.586489 1.481838 17 C 5.725691 5.740971 4.981285 3.820166 2.454485 18 C 6.271944 5.857483 5.295032 4.365229 2.817961 19 C 5.713444 4.910283 4.480468 3.866197 2.422312 20 C 4.787943 3.853589 3.152906 2.665626 1.472106 21 C 5.473352 4.790330 2.596710 1.470019 1.577046 22 C 6.611664 6.176019 3.880866 2.616200 2.672094 23 C 8.507384 8.406294 6.081962 4.784121 4.869899 24 C 8.798352 8.378461 6.035659 4.829426 4.724485 25 C 10.197682 9.648481 7.314655 6.184705 5.966075 26 C 11.283480 10.872646 8.496867 7.330654 7.183680 27 C 12.575694 12.064536 9.701537 8.582120 8.362334 28 C 12.883260 12.165422 9.875684 8.846306 8.508226 29 C 11.955074 11.094482 8.888429 7.933224 7.519098 30 C 10.589726 9.789782 7.559225 6.561979 6.185630 31 C 14.282474 13.504302 11.238022 10.244410 9.870458 32 H 1.080343 3.137247 4.463870 4.874702 5.396133 33 H 3.152567 1.080367 2.872638 4.071173 4.444114 34 H 5.140159 5.498977 4.171111 2.766752 2.224459 35 H 7.335214 6.905255 6.325662 5.357360 3.799882 36 H 5.941489 4.880475 2.758629 2.181824 2.210455 37 H 9.280168 9.329305 7.023671 5.723074 5.842971 38 H 11.212151 10.989019 8.597766 7.384348 7.353480 39 H 13.429307 13.006067 10.618827 9.477107 9.300762 40 H 12.384476 11.373735 9.273007 8.416192 7.922956 41 H 9.912758 8.976106 6.844041 5.936530 5.481800 42 H 4.144966 2.665426 1.087058 2.177443 2.910826 43 H 3.901380 3.166775 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332417 0.000000 21 C 2.635817 3.734201 4.061905 3.636024 2.650332 22 C 3.089247 4.138355 4.658947 4.589424 3.875577 23 C 4.716433 5.575377 6.319395 6.622352 6.135453 24 C 4.823207 5.569116 6.005611 6.185505 5.771757 25 C 6.079764 6.650950 6.899438 7.103531 6.838586 26 C 7.148060 7.703146 8.065605 8.383398 8.141252 27 C 8.356051 8.808070 9.037463 9.355252 9.204727 28 C 8.637527 8.994255 8.997935 9.221533 9.153017 29 C 7.788380 8.122710 7.979177 8.084470 8.025683 30 C 6.477171 6.911395 6.863741 6.943181 6.785747 31 C 10.003757 10.288732 10.209160 10.436989 10.436818 32 H 5.549836 6.165079 6.837430 6.435427 5.622497 33 H 5.552812 6.155676 6.029541 4.912424 3.901307 34 H 1.082984 2.110059 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390087 4.380178 3.704263 2.727368 37 H 5.537900 6.339847 7.173461 7.582876 7.140242 38 H 7.195752 7.822072 8.368140 8.753393 8.450735 39 H 9.216311 9.667233 9.968778 10.346790 10.198945 40 H 8.288025 8.536842 8.212823 8.232690 8.247348 41 H 5.933066 6.346007 6.148438 6.087909 5.927091 42 H 4.315275 5.254617 5.273154 4.257591 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020648 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488811 5.518151 4.955110 3.765077 2.422233 30 C 5.126963 4.131830 3.774139 2.485891 1.400733 31 C 8.831632 7.726843 6.621238 5.705457 4.230391 32 H 6.299057 7.326564 9.052288 9.464428 10.893414 33 H 5.004852 6.456656 8.791249 8.601194 9.775387 34 H 2.959504 3.056482 4.259508 4.668564 6.013066 35 H 4.878537 5.282691 6.697697 6.297029 7.005635 36 H 1.085497 2.132421 4.487383 3.914014 4.948110 37 H 4.931588 3.482929 1.080120 2.212842 2.945403 38 H 6.296692 4.842545 2.719401 2.734985 2.162687 39 H 8.230266 6.869668 5.065783 4.654205 3.406305 40 H 6.950389 6.155806 5.898614 4.635087 3.406622 41 H 4.470037 3.733607 4.042140 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201102 7.347424 43 H 3.086802 4.116135 6.092356 6.138951 7.417133 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916715 13.236430 13.617322 12.743338 11.368026 33 H 11.057356 12.179747 12.161526 11.017325 9.768089 34 H 6.935162 8.214471 8.668352 7.962446 6.634586 35 H 8.116820 8.972534 8.855193 7.858306 6.870072 36 H 6.270270 7.334725 7.315593 6.227757 4.936392 37 H 2.909417 4.244468 5.283012 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611599 9.726746 9.747620 8.659226 7.390349 43 H 8.515350 9.731481 9.979237 9.069443 7.753343 31 32 33 34 35 31 C 0.000000 32 H 15.030018 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064624 5.530139 6.128872 0.000000 35 H 9.980209 7.868261 7.020492 4.186041 0.000000 36 H 8.634862 6.864900 4.859383 3.970495 5.126494 37 H 6.625238 9.746611 9.768506 4.953098 7.493756 38 H 4.586467 11.771432 11.271278 6.822041 8.480757 39 H 2.674091 14.050127 13.159989 8.994002 9.884983 40 H 2.674128 13.217758 11.199097 8.582415 8.028827 41 H 4.600057 10.739624 8.883710 6.241574 6.196573 42 H 11.056261 5.194191 2.568073 4.799454 6.245792 43 H 11.341566 4.809059 3.515614 4.756482 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622033 2.243457 0.000000 39 H 8.335063 4.695109 2.459674 0.000000 40 H 6.548264 6.336517 4.959113 4.301787 0.000000 41 H 4.130378 4.790750 4.296397 4.958220 2.482534 42 H 2.486074 7.483297 8.843457 10.696001 8.924189 43 H 3.240738 6.969150 8.548255 10.602493 9.506629 41 42 43 41 H 0.000000 42 H 6.570475 0.000000 43 H 7.122560 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276223 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482077879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000044 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2461 1698. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2655 607. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000145 -0.000000990 2 9 -0.000000011 0.000001459 0.000000057 3 9 0.000000066 0.000001321 0.000001022 4 8 0.000000006 0.000000967 -0.000000975 5 1 -0.000000023 0.000001320 -0.000000921 6 7 0.000000151 0.000002594 -0.000000201 7 7 0.000000119 0.000002109 -0.000000587 8 7 0.000000053 0.000001529 -0.000000340 9 7 -0.000000094 -0.000000662 0.000000070 10 7 -0.000000204 -0.000003828 0.000000759 11 6 0.000000111 0.000002546 -0.000000489 12 6 0.000000118 0.000002012 0.000000554 13 6 -0.000000024 0.000001012 -0.000000057 14 6 0.000000252 0.000000572 -0.000000268 15 6 0.000000027 0.000001081 0.000000212 16 6 -0.000000032 0.000001069 -0.000000100 17 6 0.000000350 0.000001666 0.000000309 18 6 0.000000060 0.000001077 0.000001029 19 6 0.000000111 0.000001450 0.000001177 20 6 0.000000271 0.000001025 0.000000756 21 6 0.000000033 0.000000227 0.000000053 22 6 -0.000000056 -0.000000354 -0.000000399 23 6 -0.000000136 -0.000000798 -0.000000958 24 6 -0.000000088 -0.000001139 -0.000000459 25 6 -0.000000090 -0.000001615 -0.000000123 26 6 -0.000000174 -0.000002115 -0.000000596 27 6 -0.000000201 -0.000002589 -0.000000233 28 6 -0.000000158 -0.000002867 0.000000248 29 6 -0.000000132 -0.000002330 0.000000837 30 6 -0.000000073 -0.000001960 0.000000386 31 6 -0.000000140 -0.000003379 0.000000580 32 1 0.000000111 0.000002940 -0.000000842 33 1 0.000000204 0.000001923 0.000000679 34 1 0.000000013 0.000001024 -0.000000570 35 1 0.000000243 0.000001186 0.000001185 36 1 0.000000043 0.000000089 0.000000384 37 1 -0.000000166 -0.000001063 -0.000001391 38 1 -0.000000218 -0.000002013 -0.000001035 39 1 -0.000000238 -0.000002987 -0.000000629 40 1 -0.000000057 -0.000002514 0.000001171 41 1 -0.000000035 -0.000001495 0.000000776 42 1 0.000000085 0.000000861 0.000000354 43 1 0.000000033 0.000000791 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003828 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000040 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 98 DE= -6.37D-12 DEPred=-2.57D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00015 0.00154 0.00266 0.00410 0.00695 Eigenvalues --- 0.00894 0.01259 0.01425 0.01548 0.01688 Eigenvalues --- 0.01776 0.01856 0.01928 0.01992 0.02046 Eigenvalues --- 0.02087 0.02099 0.02146 0.02161 0.02173 Eigenvalues --- 0.02196 0.02205 0.02223 0.02262 0.02349 Eigenvalues --- 0.02458 0.02521 0.02534 0.02577 0.02675 Eigenvalues --- 0.03036 0.03312 0.04001 0.05213 0.05670 Eigenvalues --- 0.05744 0.05949 0.06651 0.06732 0.07469 Eigenvalues --- 0.07825 0.08221 0.09102 0.10234 0.12186 Eigenvalues --- 0.12956 0.13328 0.14413 0.14815 0.15787 Eigenvalues --- 0.15946 0.15975 0.16008 0.16018 0.16037 Eigenvalues --- 0.16165 0.17068 0.18241 0.20102 0.20714 Eigenvalues --- 0.21954 0.22063 0.22790 0.22879 0.23630 Eigenvalues --- 0.23883 0.23998 0.24316 0.24731 0.24842 Eigenvalues --- 0.25898 0.26772 0.27396 0.27517 0.28844 Eigenvalues --- 0.29118 0.29916 0.30624 0.31885 0.32651 Eigenvalues --- 0.33117 0.33948 0.34296 0.34774 0.34908 Eigenvalues --- 0.34974 0.35266 0.35303 0.35408 0.35445 Eigenvalues --- 0.35455 0.35471 0.35582 0.35797 0.35945 Eigenvalues --- 0.36200 0.36711 0.38950 0.39994 0.42026 Eigenvalues --- 0.42597 0.44342 0.45226 0.45871 0.46080 Eigenvalues --- 0.46558 0.47531 0.47973 0.49005 0.50378 Eigenvalues --- 0.50966 0.51312 0.51748 0.52178 0.53612 Eigenvalues --- 0.54373 0.55020 0.56355 0.59020 0.60940 Eigenvalues --- 0.63987 0.68612 1.29608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.77275544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90739 0.09261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000013 0.000004 NO Predicted change in Energy=-3.510204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636921 5.304881 7.292635 2 9 0 -1.112324 7.928919 3.839634 3 9 0 3.889892 9.619470 3.879523 4 8 0 3.111918 5.625453 4.902900 5 1 0 3.255990 5.387751 3.965295 6 7 0 5.261639 7.451524 0.951908 7 7 0 4.353230 6.048886 2.459971 8 7 0 4.952813 7.085682 3.083765 9 7 0 2.052649 7.543062 8.479017 10 7 0 -0.385725 9.409316 15.450005 11 6 0 4.561669 6.314316 1.182953 12 6 0 5.485898 7.911106 2.171142 13 6 0 4.938237 7.172791 4.535976 14 6 0 3.537417 6.927710 5.062588 15 6 0 2.418963 8.006989 4.925736 16 6 0 1.062360 7.512963 4.591958 17 6 0 0.117054 8.365558 4.152989 18 6 0 0.347508 9.796687 4.257189 19 6 0 1.635680 10.182252 4.203032 20 6 0 2.660488 9.346052 4.363888 21 6 0 3.072430 7.578964 6.295718 22 6 0 2.291771 6.919471 7.363197 23 6 0 1.000788 5.525853 8.868915 24 6 0 1.320366 6.766157 9.350004 25 6 0 0.952479 7.318226 10.667601 26 6 0 0.308904 6.531159 11.632059 27 6 0 -0.038618 7.064148 12.862982 28 6 0 0.260167 8.402505 13.146013 29 6 0 0.906708 9.198279 12.194204 30 6 0 1.248534 8.654625 10.964991 31 6 0 -0.097627 8.960182 14.422261 32 1 0 4.195774 5.665615 0.400360 33 1 0 6.012006 8.816013 2.438624 34 1 0 0.832097 6.462156 4.717013 35 1 0 -0.482308 10.433337 4.558892 36 1 0 3.700066 8.372163 6.689688 37 1 0 0.433138 4.738978 9.343532 38 1 0 0.080396 5.490903 11.427585 39 1 0 -0.536103 6.451648 13.606321 40 1 0 1.136024 10.233563 12.420369 41 1 0 1.748797 9.261416 10.219822 42 1 0 5.324486 8.148091 4.821100 43 1 0 5.582453 6.391178 4.947642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134894 0.000000 3 F 5.944821 5.280314 0.000000 4 O 2.826520 4.927545 4.195798 0.000000 5 H 3.701276 5.055243 4.279794 0.977938 0.000000 6 N 7.612586 7.013862 3.892635 4.854500 4.166807 7 N 5.593435 5.942244 3.870256 2.772734 1.976622 8 N 5.646325 6.169949 2.860614 2.971602 2.557201 9 N 2.567058 5.629371 5.370501 4.193792 5.144617 10 N 9.353084 11.726902 12.336981 11.738507 12.701718 11 C 6.848454 6.469860 4.318197 4.051459 3.210101 12 C 6.916409 6.805931 2.895567 4.280478 3.815599 13 C 4.689024 6.137255 2.741568 2.421638 2.518332 14 C 3.349413 4.911021 2.961327 1.379283 1.911734 15 C 3.676301 3.695362 2.420390 2.480407 2.912639 16 C 3.535449 2.338431 3.597204 2.803581 3.117891 17 C 4.640595 1.341720 3.985146 4.127923 4.330760 18 C 5.572508 2.407077 3.566865 5.045602 5.289914 19 C 5.773595 3.572267 2.345816 4.840817 5.066474 20 C 5.094734 4.064138 1.349371 3.786447 4.022641 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002233 4.688280 2.898307 3.849886 23 C 1.714104 5.961009 7.070972 4.494003 5.399120 24 C 2.543286 6.134670 6.683564 4.928245 5.885723 25 C 3.989037 7.159434 7.746104 6.384390 7.345325 26 C 4.700850 8.043352 9.080912 7.345663 8.292887 27 C 6.077107 9.128061 10.132394 8.680935 9.635019 28 C 6.764079 9.418955 10.026153 9.153874 10.116782 29 C 6.302154 8.688303 8.843682 8.413748 9.367721 30 C 4.985763 7.541287 7.623093 7.028302 7.981108 31 C 8.197649 10.681063 11.290894 10.584887 11.548036 32 H 7.360795 6.717667 5.275520 4.631330 3.697183 33 H 7.418278 7.314769 2.687955 4.966170 4.656107 34 H 2.936129 2.588814 4.474387 2.435613 2.755845 35 H 6.185915 2.680739 4.498895 6.012699 6.307548 36 H 3.745442 5.610559 3.080395 3.329106 4.065248 37 H 2.444487 6.546531 8.100848 5.261265 6.108587 38 H 4.422125 8.058754 9.409068 7.195814 8.110537 39 H 6.774935 9.894572 11.146081 9.473130 10.414472 40 H 7.129970 9.164905 8.994829 9.036104 9.973186 41 H 4.922917 7.118171 6.701632 6.583918 7.509728 42 H 5.271666 6.514892 2.260438 3.356464 3.553949 43 H 4.716594 6.957899 3.798356 2.586867 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614692 6.142386 0.000000 10 N 15.681852 14.229939 13.668327 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812654 15.414425 12 C 1.322135 2.198687 1.341038 7.191102 14.596190 13 C 3.609407 2.432116 1.454894 4.900132 12.347577 14 C 4.488319 2.865571 2.438041 3.775604 11.377515 15 C 4.917382 3.695342 3.265281 3.602114 10.981486 16 C 5.557669 4.185537 4.194383 4.011335 11.117116 17 C 6.127734 5.116489 5.115260 4.810151 11.356267 18 C 6.369722 5.772505 5.471317 5.080371 11.223494 19 C 5.583391 5.244812 4.673850 5.042147 11.453293 20 C 4.690077 4.166722 3.464497 4.533711 11.497191 21 C 5.776259 4.323718 3.754439 2.409988 9.955400 22 C 7.085747 5.389727 5.042054 1.300423 8.874952 23 C 9.194675 7.251689 7.177711 2.308151 7.766238 24 C 9.302224 7.562096 7.250002 1.377838 6.863457 25 C 10.629267 8.974493 8.577373 2.459842 5.388398 26 C 11.808568 10.035754 9.744061 3.742495 4.831460 27 C 13.042870 11.337625 10.979433 4.880769 3.508986 28 C 13.214207 11.682644 11.180509 5.072719 2.596002 29 C 12.182192 10.795948 10.189904 4.225582 3.509296 30 C 10.854229 9.421485 8.848559 2.839408 4.832775 31 C 14.575602 13.091300 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566358 16.170876 33 H 2.152953 3.226296 2.128883 7.333708 14.511341 34 H 5.897093 4.202786 4.476225 4.100095 11.196694 35 H 7.409080 6.856479 6.551590 5.490635 10.939574 36 H 6.017325 4.869779 4.028287 2.569648 9.721755 37 H 10.054435 8.029096 8.069645 3.351580 7.731210 38 H 11.850279 9.949198 9.793013 4.098193 5.634811 39 H 13.955204 12.178215 11.885049 5.846543 3.488493 40 H 12.501441 11.272598 10.566419 4.859347 3.489097 41 H 10.075216 8.793105 8.119288 2.464846 5.650918 42 H 3.931895 3.305288 2.070069 4.944829 12.131398 43 H 4.146461 2.795829 2.086341 5.124155 12.451022 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059176 3.622720 1.516470 0.000000 15 C 4.633007 4.123477 2.682264 1.560293 0.000000 16 C 5.030232 5.058315 3.891179 2.586489 1.481837 17 C 5.725671 5.740969 4.981283 3.820166 2.454485 18 C 6.271921 5.857479 5.295031 4.365229 2.817960 19 C 5.713425 4.910280 4.480468 3.866198 2.422313 20 C 4.787929 3.853588 3.152906 2.665627 1.472106 21 C 5.473347 4.790330 2.596710 1.470019 1.577046 22 C 6.611661 6.176019 3.880867 2.616200 2.672094 23 C 8.507382 8.406295 6.081963 4.784121 4.869899 24 C 8.798349 8.378462 6.035662 4.829426 4.724482 25 C 10.197678 9.648482 7.314660 6.184705 5.966070 26 C 11.283477 10.872648 8.496871 7.330655 7.183676 27 C 12.575690 12.064537 9.701543 8.582121 8.362329 28 C 12.883255 12.165423 9.875691 8.846307 8.508219 29 C 11.955068 11.094483 8.888436 7.933226 7.519091 30 C 10.589720 9.789782 7.559231 6.561980 6.185623 31 C 14.282469 13.504303 11.238030 10.244412 9.870451 32 H 1.080344 3.137247 4.463871 4.874698 5.396120 33 H 3.152567 1.080367 2.872638 4.071175 4.444120 34 H 5.140151 5.498980 4.171111 2.766753 2.224459 35 H 7.335190 6.905250 6.325662 5.357362 3.799883 36 H 5.941484 4.880474 2.758630 2.181824 2.210454 37 H 9.280167 9.329306 7.023671 5.723074 5.842972 38 H 11.212150 10.989020 8.597769 7.384348 7.353477 39 H 13.429305 13.006069 10.618833 9.477108 9.300756 40 H 12.384469 11.373736 9.273015 8.416193 7.922948 41 H 9.912751 8.976107 6.844047 5.936531 5.481793 42 H 4.144965 2.665425 1.087058 2.177444 2.910828 43 H 3.901383 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635817 3.734202 4.061908 3.636027 2.650332 22 C 3.089246 4.138356 4.658950 4.589426 3.875577 23 C 4.716434 5.575380 6.319400 6.622356 6.135453 24 C 4.823203 5.569113 6.005609 6.185504 5.771754 25 C 6.079756 6.650941 6.899430 7.103525 6.838580 26 C 7.148053 7.703137 8.065598 8.383392 8.141246 27 C 8.356041 8.808059 9.037452 9.355244 9.204720 28 C 8.637514 8.994239 8.997920 9.221521 9.153007 29 C 7.788367 8.122692 7.979161 8.084457 8.025673 30 C 6.477159 6.911380 6.863727 6.943170 6.785738 31 C 10.003742 10.288713 10.209141 10.436975 10.436808 32 H 5.549817 6.165052 6.837400 6.435402 5.622479 33 H 5.552818 6.155682 6.029548 4.912431 3.901315 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390087 4.380179 3.704264 2.727367 37 H 5.537902 6.339852 7.173468 7.582881 7.140243 38 H 7.195747 7.822067 8.368136 8.753390 8.450732 39 H 9.216301 9.667221 9.968768 10.346782 10.198938 40 H 8.288010 8.536822 8.212803 8.232674 8.247337 41 H 5.933054 6.345992 6.148424 6.087897 5.927082 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283221 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126963 4.131830 3.774139 2.485891 1.400732 31 C 8.831632 7.726844 6.621237 5.705457 4.230391 32 H 6.299051 7.326559 9.052286 9.464423 10.893407 33 H 5.004855 6.456659 8.791252 8.601197 9.775390 34 H 2.959504 3.056480 4.259508 4.668558 6.013056 35 H 4.878541 5.282697 6.697706 6.297031 7.005630 36 H 1.085497 2.132422 4.487384 3.914015 4.948112 37 H 4.931587 3.482929 1.080120 2.212842 2.945403 38 H 6.296692 4.842545 2.719400 2.734984 2.162687 39 H 8.230266 6.869668 5.065782 4.654205 3.406304 40 H 6.950390 6.155806 5.898614 4.635087 3.406622 41 H 4.470038 3.733608 4.042140 2.677023 2.147235 42 H 2.751392 4.143564 6.477291 6.201104 7.347428 43 H 3.086805 4.116138 6.092358 6.138957 7.417143 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722665 32 H 11.916710 13.236424 13.617314 12.743329 11.368017 33 H 11.057359 12.179751 12.161531 11.017329 9.768093 34 H 6.935153 8.214460 8.668338 7.962432 6.634573 35 H 8.116816 8.972525 8.855179 7.858290 6.870060 36 H 6.270272 7.334727 7.315597 6.227761 4.936396 37 H 2.909416 4.244467 5.283012 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611602 9.726751 9.747627 8.659233 7.390355 43 H 8.515360 9.731493 9.979252 9.069459 7.753357 31 32 33 34 35 31 C 0.000000 32 H 15.030009 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064609 5.530126 6.128880 0.000000 35 H 9.980190 7.868228 7.020498 4.186041 0.000000 36 H 8.634866 6.864894 4.859385 3.970494 5.126498 37 H 6.625237 9.746610 9.768508 4.953098 7.493767 38 H 4.586467 11.771429 11.271281 6.822035 8.480756 39 H 2.674091 14.050121 13.159993 8.993991 9.884974 40 H 2.674128 13.217747 11.199103 8.582399 8.028806 41 H 4.600057 10.739613 8.883714 6.241562 6.196559 42 H 11.056269 5.194190 2.568073 4.799455 6.245795 43 H 11.341583 4.809063 3.515610 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622034 2.243456 0.000000 39 H 8.335066 4.695108 2.459674 0.000000 40 H 6.548269 6.336517 4.959113 4.301787 0.000000 41 H 4.130383 4.790750 4.296397 4.958220 2.482533 42 H 2.486075 7.483296 8.843459 10.696005 8.924198 43 H 3.240742 6.969151 8.548262 10.602505 9.506646 41 42 43 41 H 0.000000 42 H 6.570482 0.000000 43 H 7.122574 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276230 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487572455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000017 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1785 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000120 -0.000000150 -0.000001108 2 9 0.000000007 0.000001536 0.000000024 3 9 0.000000093 0.000001341 0.000000990 4 8 -0.000000016 0.000000914 -0.000000902 5 1 0.000000001 0.000001332 -0.000000935 6 7 0.000000199 0.000002636 0.000000035 7 7 0.000000125 0.000001922 -0.000000690 8 7 0.000000073 0.000001714 -0.000000166 9 7 -0.000000005 -0.000000747 -0.000000065 10 7 -0.000000131 -0.000003828 0.000000790 11 6 0.000000139 0.000002498 -0.000000521 12 6 0.000000102 0.000002108 0.000000223 13 6 0.000000064 0.000000999 -0.000000078 14 6 -0.000000023 0.000000769 -0.000000238 15 6 0.000000045 0.000000896 0.000000252 16 6 0.000000117 0.000001124 -0.000000041 17 6 0.000000202 0.000001167 0.000000340 18 6 0.000000114 0.000001457 0.000000914 19 6 0.000000229 0.000001251 0.000001158 20 6 0.000000235 0.000001123 0.000000866 21 6 0.000000022 0.000000270 -0.000000037 22 6 -0.000000068 -0.000000139 -0.000000283 23 6 -0.000000177 -0.000000891 -0.000001002 24 6 -0.000000086 -0.000001043 -0.000000370 25 6 -0.000000148 -0.000001692 -0.000000175 26 6 -0.000000192 -0.000002130 -0.000000559 27 6 -0.000000233 -0.000002757 -0.000000304 28 6 -0.000000109 -0.000002794 0.000000270 29 6 -0.000000027 -0.000002328 0.000000624 30 6 -0.000000082 -0.000001820 0.000000466 31 6 -0.000000252 -0.000003384 0.000000649 32 1 0.000000155 0.000002898 -0.000000810 33 1 0.000000157 0.000001906 0.000000687 34 1 0.000000035 0.000001109 -0.000000569 35 1 0.000000149 0.000001190 0.000001270 36 1 0.000000045 -0.000000015 0.000000398 37 1 -0.000000188 -0.000001065 -0.000001360 38 1 -0.000000212 -0.000001984 -0.000001014 39 1 -0.000000235 -0.000002990 -0.000000592 40 1 -0.000000050 -0.000002503 0.000001198 41 1 -0.000000038 -0.000001511 0.000000771 42 1 0.000000067 0.000000818 0.000000357 43 1 0.000000016 0.000000793 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003828 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000054 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 99 DE= 3.18D-11 DEPred=-3.51D-12 R=-9.07D+00 Trust test=-9.07D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00015 0.00158 0.00268 0.00390 0.00772 Eigenvalues --- 0.00853 0.01264 0.01455 0.01557 0.01707 Eigenvalues --- 0.01816 0.01887 0.01935 0.02023 0.02080 Eigenvalues --- 0.02096 0.02131 0.02146 0.02167 0.02175 Eigenvalues --- 0.02199 0.02206 0.02227 0.02263 0.02350 Eigenvalues --- 0.02476 0.02524 0.02546 0.02592 0.02683 Eigenvalues --- 0.03038 0.03374 0.04432 0.05283 0.05692 Eigenvalues --- 0.05762 0.05990 0.06713 0.06748 0.07468 Eigenvalues --- 0.07854 0.08243 0.09140 0.10332 0.12279 Eigenvalues --- 0.12998 0.13807 0.14531 0.14880 0.15805 Eigenvalues --- 0.15973 0.15975 0.16016 0.16025 0.16043 Eigenvalues --- 0.16181 0.17062 0.18256 0.20170 0.20645 Eigenvalues --- 0.21973 0.21997 0.22743 0.22880 0.23612 Eigenvalues --- 0.23861 0.24192 0.24671 0.24773 0.24905 Eigenvalues --- 0.25904 0.26799 0.27535 0.27709 0.28872 Eigenvalues --- 0.29516 0.30401 0.30668 0.31940 0.32683 Eigenvalues --- 0.33202 0.33830 0.34339 0.34670 0.34893 Eigenvalues --- 0.34980 0.35271 0.35303 0.35412 0.35462 Eigenvalues --- 0.35469 0.35522 0.35570 0.35809 0.35945 Eigenvalues --- 0.36200 0.36648 0.39000 0.40209 0.42156 Eigenvalues --- 0.42600 0.44092 0.45685 0.45885 0.46389 Eigenvalues --- 0.46588 0.47771 0.48282 0.49331 0.50208 Eigenvalues --- 0.50934 0.51370 0.51730 0.52291 0.54172 Eigenvalues --- 0.54485 0.55098 0.56390 0.59070 0.60919 Eigenvalues --- 0.63883 0.68805 1.29819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.12475918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51374408D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 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0.00002 -2.04690 D59 -0.20536 -0.00000 0.00000 0.00001 0.00001 -0.20535 D60 -2.55785 -0.00000 0.00000 0.00000 0.00000 -2.55784 D61 2.32220 -0.00000 0.00000 0.00000 0.00000 2.32220 D62 -0.03029 -0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D64 -0.20960 -0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02241 D66 2.91692 0.00000 0.00000 0.00001 0.00001 2.91693 D67 -2.83271 -0.00000 0.00000 0.00001 0.00001 -2.83270 D68 0.51038 0.00000 0.00000 0.00001 0.00001 0.51039 D69 0.50699 -0.00000 0.00000 0.00001 0.00001 0.50700 D70 -2.43310 0.00000 0.00000 0.00001 0.00001 -2.43309 D71 -0.27126 0.00000 0.00000 -0.00001 -0.00001 -0.27127 D72 2.65368 -0.00000 0.00000 -0.00001 -0.00001 2.65368 D73 2.74442 -0.00000 0.00000 -0.00001 -0.00001 2.74441 D74 -0.25261 0.00000 0.00000 -0.00000 -0.00000 -0.25261 D75 -0.11637 -0.00000 0.00000 -0.00005 -0.00005 -0.11642 D76 3.01205 -0.00000 0.00000 -0.00005 -0.00005 3.01200 D77 1.20294 -0.00000 0.00000 -0.00005 -0.00005 1.20289 D78 -1.95183 -0.00000 0.00000 -0.00005 -0.00005 -1.95187 D79 -2.73319 -0.00000 0.00000 -0.00004 -0.00004 -2.73322 D80 0.39523 -0.00000 0.00000 -0.00004 -0.00004 0.39519 D81 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D82 -3.13950 0.00000 0.00000 0.00001 0.00001 -3.13950 D83 -3.13055 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D84 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D85 -3.04532 0.00000 0.00000 -0.00001 -0.00001 -3.04533 D86 0.09750 -0.00000 0.00000 -0.00001 -0.00001 0.09748 D87 0.10319 -0.00000 0.00000 -0.00002 -0.00002 0.10317 D88 -3.03718 -0.00000 0.00000 -0.00002 -0.00002 -3.03720 D89 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D90 0.01362 -0.00000 0.00000 -0.00001 -0.00001 0.01362 D91 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12919 0.00000 0.00000 -0.00000 -0.00000 -3.12919 D93 3.13595 0.00000 0.00000 0.00000 0.00000 3.13596 D94 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D95 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.890952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636845 5.304924 7.292604 2 9 0 -1.112342 7.928898 3.839570 3 9 0 3.889857 9.619481 3.879479 4 8 0 3.111911 5.625470 4.902908 5 1 0 3.256017 5.387750 3.965313 6 7 0 5.261698 7.451481 0.951931 7 7 0 4.353305 6.048848 2.460008 8 7 0 4.952831 7.085686 3.083790 9 7 0 2.052622 7.543082 8.479012 10 7 0 -0.385617 9.409258 15.450070 11 6 0 4.561767 6.314251 1.182989 12 6 0 5.485907 7.911105 2.171159 13 6 0 4.938222 7.172824 4.535998 14 6 0 3.537395 6.927733 5.062587 15 6 0 2.418935 8.006999 4.925706 16 6 0 1.062338 7.512961 4.591915 17 6 0 0.117028 8.365547 4.152937 18 6 0 0.347471 9.796680 4.257140 19 6 0 1.635641 10.182249 4.202985 20 6 0 2.660455 9.346060 4.363848 21 6 0 3.072383 7.578997 6.295703 22 6 0 2.291723 6.919504 7.363181 23 6 0 1.000727 5.525887 8.868892 24 6 0 1.320333 6.766178 9.349996 25 6 0 0.952472 7.318233 10.667606 26 6 0 0.308879 6.531166 11.632052 27 6 0 -0.038615 7.064140 12.862990 28 6 0 0.260218 8.402480 13.146047 29 6 0 0.906776 9.198255 12.194250 30 6 0 1.248572 8.654616 10.965021 31 6 0 -0.097544 8.960141 14.422311 32 1 0 4.195918 5.665516 0.400404 33 1 0 6.011972 8.816040 2.438631 34 1 0 0.832085 6.462152 4.716964 35 1 0 -0.482349 10.433323 4.558844 36 1 0 3.700007 8.372205 6.689677 37 1 0 0.433070 4.739015 9.343504 38 1 0 0.080333 5.490922 11.427557 39 1 0 -0.536114 6.451640 13.606320 40 1 0 1.136128 10.233526 12.420435 41 1 0 1.748849 9.261407 10.219861 42 1 0 5.324448 8.148137 4.821111 43 1 0 5.582443 6.391231 4.947693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134853 0.000000 3 F 5.944820 5.280308 0.000000 4 O 2.826520 4.927553 4.195799 0.000000 5 H 3.701276 5.055275 4.279797 0.977937 0.000000 6 N 7.612582 7.013898 3.892648 4.854495 4.166799 7 N 5.593439 5.942313 3.870284 2.772737 1.976622 8 N 5.646326 6.169970 2.860621 2.971600 2.557195 9 N 2.567058 5.629412 5.370528 4.193787 5.144618 10 N 9.353082 11.727033 12.337036 11.738500 12.701719 11 C 6.848453 6.469932 4.318225 4.051457 3.210096 12 C 6.916405 6.805939 2.895562 4.280472 3.815589 13 C 4.689031 6.137262 2.741572 2.421640 2.518329 14 C 3.349414 4.911024 2.961331 1.379283 1.911735 15 C 3.676286 3.695363 2.420392 2.480406 2.912649 16 C 3.535422 2.338431 3.597200 2.803585 3.117913 17 C 4.640556 1.341720 3.985143 4.127929 4.330789 18 C 5.572468 2.407079 3.566865 5.045606 5.289940 19 C 5.773565 3.572264 2.345816 4.840816 5.066491 20 C 5.094719 4.064137 1.349371 3.786447 4.022653 21 C 2.868098 4.864868 3.266493 2.399523 3.204060 22 C 1.743764 5.002236 4.688293 2.898305 3.849888 23 C 1.714104 5.961007 7.070984 4.494000 5.399120 24 C 2.543286 6.134706 6.683588 4.928241 5.885724 25 C 3.989037 7.159500 7.746137 6.384384 7.345326 26 C 4.700848 8.043401 9.080941 7.345655 8.292883 27 C 6.077105 9.128133 10.132430 8.680927 9.635016 28 C 6.764078 9.419061 10.026199 9.153867 10.116782 29 C 6.302155 8.688428 8.843734 8.413743 9.367725 30 C 4.985764 7.541395 7.623140 7.028298 7.981113 31 C 8.197648 10.681184 11.290944 10.584879 11.548037 32 H 7.360795 6.717766 5.275554 4.631330 3.697181 33 H 7.418270 7.314745 2.687923 4.966161 4.656095 34 H 2.936109 2.588815 4.474380 2.435614 2.755860 35 H 6.185864 2.680745 4.498896 6.012698 6.307573 36 H 3.745446 5.610555 3.080415 3.329106 4.065249 37 H 2.444487 6.546521 8.100858 5.261262 6.108586 38 H 4.422121 8.058768 9.409089 7.195805 8.110530 39 H 6.774932 9.894631 11.146114 9.473121 10.414467 40 H 7.129971 9.165052 8.994889 9.036101 9.973193 41 H 4.922919 7.118294 6.701685 6.583917 7.509737 42 H 5.271675 6.514887 2.260438 3.356465 3.553946 43 H 4.716611 6.957909 3.798358 2.586876 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183124 6.614703 6.142381 0.000000 10 N 15.681871 14.229949 13.668317 7.617300 0.000000 11 C 1.355206 1.320861 2.088322 7.812669 15.414450 12 C 1.322135 2.198687 1.341038 7.191099 14.596189 13 C 3.609408 2.432115 1.454894 4.900116 12.347544 14 C 4.488321 2.865583 2.438041 3.775602 11.377512 15 C 4.917396 3.695377 3.265287 3.602137 10.981533 16 C 5.557687 4.185584 4.194393 4.011371 11.117196 17 C 6.127772 5.116556 5.115282 4.810186 11.356372 18 C 6.369772 5.772576 5.471342 5.080398 11.223600 19 C 5.583434 5.244871 4.673869 5.042170 11.453380 20 C 4.690104 4.166768 3.464509 4.533736 11.497254 21 C 5.776267 4.323734 3.754441 2.409988 9.955403 22 C 7.085751 5.389737 5.042053 1.300423 8.874954 23 C 9.194675 7.251693 7.177708 2.308151 7.766236 24 C 9.302230 7.562104 7.249998 1.377839 6.863457 25 C 10.629276 8.974501 8.577366 2.459843 5.388398 26 C 11.808572 10.035756 9.744053 3.742496 4.831459 27 C 13.042878 11.337628 10.979424 4.880770 3.508984 28 C 13.214222 11.682653 11.180500 5.072720 2.596001 29 C 12.182212 10.795962 10.189897 4.225583 3.509297 30 C 10.854247 9.421499 8.848553 2.839409 4.832775 31 C 14.575619 13.091309 12.553164 6.477196 1.158007 32 H 2.151684 2.100877 3.128955 8.566381 16.170915 33 H 2.152954 3.226296 2.128882 7.333695 14.511326 34 H 5.897094 4.202816 4.476226 4.100138 11.196776 35 H 7.409135 6.856551 6.551614 5.490655 10.939692 36 H 6.017336 4.869793 4.028290 2.569639 9.721743 37 H 10.054433 8.029098 8.069642 3.351580 7.731207 38 H 11.850277 9.949196 9.793005 4.098195 5.634809 39 H 13.955209 12.178215 11.885039 5.846544 3.488491 40 H 12.501468 11.272616 10.566413 4.859348 3.489099 41 H 10.075240 8.793125 8.119284 2.464847 5.650919 42 H 3.931897 3.305289 2.070069 4.944814 12.131366 43 H 4.146459 2.795815 2.086340 5.124121 12.450950 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537220 0.000000 14 C 4.059185 3.622717 1.516470 0.000000 15 C 4.633039 4.123474 2.682261 1.560290 0.000000 16 C 5.030277 5.058314 3.891181 2.586490 1.481838 17 C 5.725741 5.740978 4.981288 3.820168 2.454487 18 C 6.272002 5.857494 5.295033 4.365229 2.817961 19 C 5.713493 4.910292 4.480466 3.866195 2.422311 20 C 4.787976 3.853591 3.152905 2.665627 1.472107 21 C 5.473363 4.790330 2.596708 1.470019 1.577045 22 C 6.611672 6.176016 3.880862 2.616199 2.672099 23 C 8.507386 8.406291 6.081959 4.784120 4.869902 24 C 8.798360 8.378459 6.035649 4.829424 4.724501 25 C 10.197694 9.648479 7.314640 6.184703 5.966098 26 C 11.283485 10.872643 8.496854 7.330652 7.183697 27 C 12.575702 12.064533 9.701521 8.582118 8.362357 28 C 12.883276 12.165420 9.875663 8.846304 8.508259 29 C 11.955096 11.094483 8.888405 7.933224 7.519139 30 C 10.589747 9.789782 7.559204 6.561979 6.185668 31 C 14.282492 13.504301 11.237999 10.244408 9.870494 32 H 1.080343 3.137247 4.463870 4.874710 5.396162 33 H 3.152567 1.080367 2.872638 4.071165 4.444097 34 H 5.140173 5.498968 4.171110 2.766753 2.224460 35 H 7.335275 6.905267 6.325660 5.357357 3.799880 36 H 5.941499 4.880477 2.758627 2.181825 2.210455 37 H 9.280168 9.329301 7.023669 5.723073 5.842972 38 H 11.212150 10.989014 8.597759 7.384344 7.353487 39 H 13.429312 13.006063 10.618813 9.477104 9.300780 40 H 12.384504 11.373737 9.272980 8.416192 7.923004 41 H 9.912785 8.976109 6.844017 5.936532 5.481846 42 H 4.144967 2.665427 1.087058 2.177443 2.910819 43 H 3.901372 3.166777 1.093344 2.117370 3.552319 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453308 0.000000 19 C 2.757724 2.368353 1.345726 0.000000 20 C 2.442589 2.734028 2.358886 1.332417 0.000000 21 C 2.635818 3.734197 4.061897 3.636017 2.650332 22 C 3.089254 4.138357 4.658943 4.589421 3.875582 23 C 4.716438 5.575376 6.319388 6.622349 6.135457 24 C 4.823233 5.569142 6.005629 6.185522 5.771775 25 C 6.079803 6.650995 6.899478 7.103565 6.838614 26 C 7.148088 7.703176 8.065631 8.383421 8.141273 27 C 8.356089 8.808116 9.037505 9.355289 9.204757 28 C 8.637582 8.994325 8.998004 9.221590 9.153060 29 C 7.788447 8.122796 7.979264 8.084541 8.025735 30 C 6.477233 6.911472 6.863816 6.943242 6.785793 31 C 10.003817 10.288810 10.209238 10.437054 10.436866 32 H 5.549877 6.165145 6.837505 6.435489 5.622539 33 H 5.552794 6.155660 6.029527 4.912407 3.901288 34 H 1.082984 2.110058 3.400789 3.840443 3.432864 35 H 3.303887 2.190825 1.088550 2.162303 3.331274 36 H 3.477959 4.390082 4.380167 3.704254 2.727368 37 H 5.537902 6.339842 7.173451 7.582870 7.140244 38 H 7.195761 7.822078 8.368141 8.753397 8.450745 39 H 9.216341 9.667268 9.968810 10.346819 10.198970 40 H 8.288103 8.536945 8.212929 8.232778 8.247410 41 H 5.933139 6.346099 6.148530 6.087985 5.927148 42 H 4.315270 5.254612 5.273145 4.257581 2.956513 43 H 4.670782 5.865179 6.283222 5.523012 4.196415 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613732 2.216877 1.368185 0.000000 25 C 4.865753 3.587730 2.539725 1.475189 0.000000 26 C 6.100125 4.722895 3.020645 2.507200 1.401372 27 C 7.285097 5.974889 4.404461 3.778445 2.422092 28 C 7.450746 6.306170 5.207418 4.267474 2.792397 29 C 6.488814 5.518153 4.955111 3.765078 2.422233 30 C 5.126965 4.131832 3.774140 2.485891 1.400733 31 C 8.831634 7.726844 6.621236 5.705456 4.230391 32 H 6.299071 7.326575 9.052294 9.464441 10.893432 33 H 5.004844 6.456647 8.791242 8.601185 9.775377 34 H 2.959509 3.056497 4.259523 4.668598 6.013111 35 H 4.878522 5.282680 6.697683 6.297043 7.005674 36 H 1.085497 2.132419 4.487383 3.914009 4.948103 37 H 4.931588 3.482930 1.080121 2.212842 2.945402 38 H 6.296693 4.842545 2.719396 2.734984 2.162687 39 H 8.230267 6.869668 5.065780 4.654205 3.406304 40 H 6.950392 6.155808 5.898615 4.635087 3.406623 41 H 4.470040 3.733611 4.042142 2.677024 2.147235 42 H 2.751389 4.143559 6.477290 6.201093 7.347409 43 H 3.086798 4.116126 6.092351 6.138928 7.417100 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407756 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236445 13.617347 12.743371 11.368057 33 H 11.057347 12.179738 12.161516 11.017314 9.768079 34 H 6.935197 8.214515 8.668411 7.962515 6.634650 35 H 8.116844 8.972577 8.855269 7.858402 6.870153 36 H 6.270267 7.334720 7.315585 6.227746 4.936381 37 H 2.909413 4.244464 5.283010 5.313753 4.315820 38 H 1.084508 2.132987 3.385667 3.874938 3.404069 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874163 3.393574 2.147390 1.083391 42 H 8.611588 9.726732 9.747599 8.659201 7.390326 43 H 8.515323 9.731445 9.979189 9.069390 7.753295 31 32 33 34 35 31 C 0.000000 32 H 15.030045 0.000000 33 H 13.451972 4.168720 0.000000 34 H 10.064687 5.530162 6.128851 0.000000 35 H 9.980297 7.868341 7.020478 4.186042 0.000000 36 H 8.634854 6.864914 4.859379 3.970500 5.126476 37 H 6.625235 9.746613 9.768498 4.953109 7.493738 38 H 4.586467 11.771432 11.271270 6.822058 8.480752 39 H 2.674091 14.050136 13.159980 8.994038 9.885014 40 H 2.674128 13.217798 11.199087 8.582493 8.028948 41 H 4.600056 10.739661 8.883699 6.241648 6.196672 42 H 11.056238 5.194193 2.568072 4.799450 6.245779 43 H 11.341514 4.809049 3.515620 4.756487 7.298727 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622034 2.243449 0.000000 39 H 8.335061 4.695104 2.459673 0.000000 40 H 6.548251 6.336518 4.959113 4.301788 0.000000 41 H 4.130363 4.790753 4.296398 4.958220 2.482533 42 H 2.486072 7.483297 8.843453 10.695989 8.924159 43 H 3.240730 6.969147 8.548240 10.602462 9.506568 41 42 43 41 H 0.000000 42 H 6.570448 0.000000 43 H 7.122507 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276202 0.0637678 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2462464980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000055 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1942 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000000155 -0.000001180 2 9 -0.000000086 0.000001465 0.000000079 3 9 0.000000042 0.000001296 0.000000978 4 8 0.000000046 0.000001026 -0.000000419 5 1 0.000000023 0.000001285 -0.000001400 6 7 -0.000000059 0.000002445 0.000000234 7 7 -0.000000164 0.000001997 -0.000000367 8 7 0.000000342 0.000001148 -0.000000340 9 7 -0.000000325 -0.000000617 0.000000357 10 7 -0.000000136 -0.000003746 0.000000582 11 6 0.000000369 0.000002986 -0.000000773 12 6 0.000000150 0.000002244 0.000000343 13 6 -0.000000120 0.000000963 -0.000000156 14 6 0.000000422 0.000000901 -0.000000436 15 6 -0.000000613 0.000001194 0.000000116 16 6 0.000000139 0.000000808 -0.000000137 17 6 0.000000505 0.000001824 0.000000394 18 6 -0.000000010 0.000000871 0.000000823 19 6 0.000000041 0.000001520 0.000001311 20 6 0.000000564 0.000001089 0.000000931 21 6 0.000000147 0.000000032 0.000000290 22 6 -0.000000358 -0.000000612 -0.000000320 23 6 -0.000000034 -0.000000859 -0.000001037 24 6 0.000000079 -0.000000796 -0.000000589 25 6 -0.000000095 -0.000001480 -0.000000251 26 6 -0.000000229 -0.000001989 -0.000000373 27 6 -0.000000204 -0.000002738 -0.000000542 28 6 -0.000000061 -0.000002587 0.000000275 29 6 -0.000000189 -0.000002600 0.000000679 30 6 -0.000000053 -0.000002074 0.000000373 31 6 -0.000000339 -0.000003534 0.000000973 32 1 0.000000091 0.000002869 -0.000000850 33 1 0.000000280 0.000001897 0.000000555 34 1 -0.000000038 0.000001019 -0.000000489 35 1 0.000000176 0.000001250 0.000001184 36 1 0.000000175 0.000000064 0.000000327 37 1 -0.000000144 -0.000001063 -0.000001427 38 1 -0.000000133 -0.000001998 -0.000000993 39 1 -0.000000214 -0.000002972 -0.000000522 40 1 -0.000000080 -0.000002455 0.000001215 41 1 0.000000008 -0.000001506 0.000000674 42 1 0.000000094 0.000000878 0.000000336 43 1 0.000000045 0.000000710 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003746 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 0.000000481 RMS 0.000000114 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 100 DE= 7.41D-11 DEPred=-2.89D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 0 Eigenvalues --- 0.00016 0.00194 0.00273 0.00441 0.00769 Eigenvalues --- 0.00959 0.01229 0.01470 0.01558 0.01722 Eigenvalues --- 0.01805 0.01878 0.01934 0.02016 0.02084 Eigenvalues --- 0.02111 0.02115 0.02145 0.02163 0.02174 Eigenvalues --- 0.02196 0.02206 0.02225 0.02263 0.02356 Eigenvalues --- 0.02478 0.02523 0.02546 0.02633 0.02681 Eigenvalues --- 0.03021 0.03318 0.04346 0.05265 0.05664 Eigenvalues --- 0.05757 0.05959 0.06706 0.06740 0.07475 Eigenvalues --- 0.07861 0.08354 0.09115 0.10347 0.12152 Eigenvalues --- 0.12966 0.13661 0.14468 0.14814 0.15829 Eigenvalues --- 0.15972 0.16003 0.16018 0.16041 0.16053 Eigenvalues --- 0.16172 0.17059 0.18263 0.20250 0.20661 Eigenvalues --- 0.21913 0.21997 0.22718 0.23073 0.23601 Eigenvalues --- 0.23873 0.24190 0.24592 0.24826 0.24929 Eigenvalues --- 0.25967 0.27148 0.27479 0.27859 0.28950 Eigenvalues --- 0.29563 0.30310 0.30447 0.31975 0.32695 Eigenvalues --- 0.33199 0.33851 0.34354 0.34646 0.34911 Eigenvalues --- 0.34990 0.35281 0.35310 0.35412 0.35465 Eigenvalues --- 0.35484 0.35542 0.35583 0.35811 0.35947 Eigenvalues --- 0.36208 0.36625 0.38974 0.40114 0.42101 Eigenvalues --- 0.42620 0.44371 0.45619 0.45889 0.46209 Eigenvalues --- 0.46695 0.47421 0.48012 0.49269 0.50258 Eigenvalues --- 0.50985 0.51558 0.51829 0.52287 0.54134 Eigenvalues --- 0.54565 0.55141 0.56436 0.59122 0.60950 Eigenvalues --- 0.63901 0.69185 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.73072278D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58201987D-04 Quartic linear search produced a step of -0.86247. Iteration 1 RMS(Cart)= 0.00008588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00001 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58549 0.00000 0.00000 -0.00000 0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A15 1.92431 -0.00000 -0.00000 0.00000 -0.00000 1.92431 A16 1.88806 -0.00000 -0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 -0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 0.00000 1.91057 A21 1.97943 -0.00000 -0.00000 0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 -0.00000 0.00000 -0.00000 2.00622 A23 2.00184 -0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 0.00000 2.10818 A26 2.03241 -0.00000 -0.00000 -0.00000 -0.00001 2.03240 A27 2.14727 -0.00000 -0.00000 -0.00000 -0.00000 2.14727 A28 1.94710 0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A30 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A31 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 0.00000 0.00000 2.08532 A33 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A34 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A35 2.07431 -0.00000 -0.00000 0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 0.00000 2.08152 A37 2.01644 0.00000 0.00000 0.00000 0.00000 2.01645 A38 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 A39 2.18132 -0.00000 -0.00000 -0.00000 -0.00000 2.18132 A40 2.15505 -0.00000 -0.00000 -0.00000 -0.00001 2.15504 A41 2.06099 0.00000 -0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 0.00000 -0.00000 -0.00000 -0.00000 2.12970 A43 2.08374 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-5.662428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636833 5.304912 7.292607 2 9 0 -1.112315 7.928961 3.839561 3 9 0 3.889917 9.619468 3.879539 4 8 0 3.111883 5.625458 4.902896 5 1 0 3.255969 5.387752 3.965294 6 7 0 5.261681 7.451498 0.951933 7 7 0 4.353250 6.048865 2.459987 8 7 0 4.952821 7.085665 3.083786 9 7 0 2.052625 7.543068 8.479016 10 7 0 -0.385651 9.409278 15.450050 11 6 0 4.561709 6.314290 1.182971 12 6 0 5.485919 7.911086 2.171169 13 6 0 4.938224 7.172775 4.535996 14 6 0 3.537395 6.927709 5.062589 15 6 0 2.418954 8.007002 4.925725 16 6 0 1.062351 7.512989 4.591927 17 6 0 0.117061 8.365590 4.152936 18 6 0 0.347527 9.796718 4.257135 19 6 0 1.635704 10.182271 4.203000 20 6 0 2.660501 9.346062 4.363879 21 6 0 3.072400 7.578970 6.295713 22 6 0 2.291726 6.919485 7.363186 23 6 0 1.000712 5.525882 8.868892 24 6 0 1.320329 6.766169 9.349997 25 6 0 0.952467 7.318228 10.667605 26 6 0 0.309007 6.531121 11.632108 27 6 0 -0.038495 7.064101 12.863041 28 6 0 0.260198 8.402485 13.146037 29 6 0 0.906628 9.198298 12.194184 30 6 0 1.248433 8.654654 10.964961 31 6 0 -0.097572 8.960152 14.422296 32 1 0 4.195829 5.665585 0.400375 33 1 0 6.012022 8.815995 2.438656 34 1 0 0.832075 6.462185 4.716982 35 1 0 -0.482289 10.433376 4.558821 36 1 0 3.700043 8.372160 6.689691 37 1 0 0.433035 4.739020 9.343500 38 1 0 0.080584 5.490841 11.427663 39 1 0 -0.535889 6.451571 13.606416 40 1 0 1.135875 10.233603 12.420324 41 1 0 1.748613 9.261474 10.219758 42 1 0 5.324478 8.148072 4.821126 43 1 0 5.582427 6.391157 4.947672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134878 0.000000 3 F 5.944815 5.280316 0.000000 4 O 2.826524 4.927541 4.195798 0.000000 5 H 3.701279 5.055240 4.279798 0.977938 0.000000 6 N 7.612588 7.013857 3.892647 4.854500 4.166807 7 N 5.593443 5.942254 3.870273 2.772737 1.976626 8 N 5.646329 6.169945 2.860620 2.971603 2.557201 9 N 2.567059 5.629414 5.370500 4.193791 5.144619 10 N 9.353081 11.727012 12.336993 11.738504 12.701719 11 C 6.848459 6.469868 4.318216 4.051460 3.210102 12 C 6.916411 6.805920 2.895569 4.280477 3.815598 13 C 4.689030 6.137252 2.741567 2.421638 2.518332 14 C 3.349416 4.911019 2.961326 1.379283 1.911734 15 C 3.676294 3.695362 2.420390 2.480408 2.912644 16 C 3.535436 2.338431 3.597205 2.803579 3.117893 17 C 4.640581 1.341720 3.985148 4.127920 4.330759 18 C 5.572497 2.407077 3.566865 5.045601 5.289914 19 C 5.773587 3.572268 2.345816 4.840817 5.066476 20 C 5.094726 4.064138 1.349371 3.786447 4.022645 21 C 2.868098 4.864876 3.266477 2.399522 3.204058 22 C 1.743764 5.002246 4.688276 2.898308 3.849888 23 C 1.714104 5.961027 7.070969 4.494005 5.399123 24 C 2.543286 6.134716 6.683563 4.928245 5.885725 25 C 3.989036 7.159504 7.746106 6.384388 7.345327 26 C 4.700849 8.043500 9.080921 7.345653 8.292882 27 C 6.077105 9.128212 10.132406 8.680926 9.635016 28 C 6.764077 9.419050 10.026161 9.153871 10.116783 29 C 6.302152 8.688330 8.843683 8.413752 9.367726 30 C 4.985761 7.541292 7.623091 7.028307 7.981114 31 C 8.197647 10.681168 11.290904 10.584884 11.548038 32 H 7.360802 6.717683 5.275543 4.631333 3.697185 33 H 7.418276 7.314748 2.687944 4.966167 4.656105 34 H 2.936113 2.588813 4.474388 2.435611 2.755848 35 H 6.185904 2.680739 4.498895 6.012698 6.307549 36 H 3.745444 5.610566 3.080388 3.329105 4.065247 37 H 2.444489 6.546539 8.100845 5.261270 6.108592 38 H 4.422123 8.058953 9.409079 7.195796 8.110526 39 H 6.774934 9.894766 11.146097 9.473117 10.414466 40 H 7.129968 9.164891 8.994828 9.036113 9.973194 41 H 4.922915 7.118104 6.701621 6.583930 7.509738 42 H 5.271670 6.514889 2.260433 3.356464 3.553949 43 H 4.716605 6.957896 3.798354 2.586869 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614698 6.142382 0.000000 10 N 15.681857 14.229943 13.668319 7.617299 0.000000 11 C 1.355206 1.320861 2.088321 7.812661 15.414437 12 C 1.322135 2.198687 1.341038 7.191097 14.596184 13 C 3.609407 2.432116 1.454894 4.900122 12.347556 14 C 4.488320 2.865576 2.438041 3.775603 11.377513 15 C 4.917388 3.695358 3.265285 3.602125 10.981511 16 C 5.557671 4.185552 4.194384 4.011360 11.117169 17 C 6.127732 5.116502 5.115258 4.810189 11.356354 18 C 6.369719 5.772518 5.471316 5.080411 11.223591 19 C 5.583392 5.244826 4.673850 5.042175 11.453363 20 C 4.690083 4.166738 3.464500 4.533724 11.497227 21 C 5.776260 4.323725 3.754439 2.409987 9.955402 22 C 7.085749 5.389733 5.042054 1.300423 8.874952 23 C 9.194678 7.251696 7.177712 2.308152 7.766235 24 C 9.302226 7.562101 7.249999 1.377838 6.863456 25 C 10.629269 8.974497 8.577367 2.459842 5.388397 26 C 11.808565 10.035750 9.744041 3.742490 4.831461 27 C 13.042869 11.337622 10.979414 4.880766 3.508986 28 C 13.214211 11.682649 11.180502 5.072720 2.596002 29 C 12.182201 10.795959 10.189910 4.225586 3.509296 30 C 10.854237 9.421497 8.848567 2.839414 4.832775 31 C 14.575607 13.091305 12.553167 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566370 16.170897 33 H 2.152953 3.226296 2.128882 7.333697 14.511326 34 H 5.897096 4.202800 4.476227 4.100116 11.196739 35 H 7.409077 6.856492 6.551589 5.490683 10.939697 36 H 6.017325 4.869782 4.028284 2.569642 9.721748 37 H 10.054439 8.029105 8.069649 3.351580 7.731203 38 H 11.850268 9.949185 9.792979 4.098183 5.634813 39 H 13.955200 12.178207 11.885022 5.846538 3.488494 40 H 12.501455 11.272615 10.566435 4.859354 3.489096 41 H 10.075229 8.793125 8.119310 2.464858 5.650918 42 H 3.931896 3.305289 2.070069 4.944817 12.131374 43 H 4.146460 2.795821 2.086340 5.124138 12.450982 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059180 3.622719 1.516470 0.000000 15 C 4.633021 4.123476 2.682265 1.560294 0.000000 16 C 5.030245 5.058311 3.891178 2.586488 1.481837 17 C 5.725681 5.740959 4.981281 3.820164 2.454485 18 C 6.271932 5.857469 5.295030 4.365229 2.817961 19 C 5.713437 4.910273 4.480468 3.866199 2.422314 20 C 4.787944 3.853585 3.152907 2.665627 1.472106 21 C 5.473353 4.790328 2.596709 1.470019 1.577045 22 C 6.611667 6.176017 3.880865 2.616200 2.672096 23 C 8.507389 8.406294 6.081961 4.784122 4.869901 24 C 8.798355 8.378458 6.035652 4.829425 4.724492 25 C 10.197686 9.648476 7.314646 6.184703 5.966085 26 C 11.283481 10.872630 8.496833 7.330644 7.183708 27 C 12.575696 12.064521 9.701506 8.582112 8.362362 28 C 12.883265 12.165417 9.875673 8.846305 8.508241 29 C 11.955080 11.094488 8.888439 7.933231 7.519097 30 C 10.589732 9.789788 7.559240 6.561987 6.185624 31 C 14.282480 13.504297 11.238011 10.244410 9.870475 32 H 1.080343 3.137247 4.463870 4.874704 5.396138 33 H 3.152567 1.080367 2.872638 4.071171 4.444111 34 H 5.140163 5.498977 4.171110 2.766751 2.224459 35 H 7.335200 6.905240 6.325662 5.357364 3.799884 36 H 5.941487 4.880470 2.758626 2.181823 2.210454 37 H 9.280176 9.329307 7.023673 5.723076 5.842971 38 H 11.212148 10.988991 8.597711 7.384327 7.353519 39 H 13.429309 13.006046 10.618783 9.477094 9.300799 40 H 12.384485 11.373748 9.273034 8.416204 7.922945 41 H 9.912766 8.976124 6.844080 5.936547 5.481774 42 H 4.144966 2.665426 1.087058 2.177443 2.910827 43 H 3.901377 3.166775 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635818 3.734206 4.061914 3.636031 2.650332 22 C 3.089253 4.138368 4.658963 4.589435 3.875579 23 C 4.716442 5.575395 6.319414 6.622365 6.135456 24 C 4.823227 5.569151 6.005648 6.185531 5.771766 25 C 6.079791 6.650998 6.899492 7.103567 6.838600 26 C 7.148128 7.703254 8.065719 8.383475 8.141287 27 C 8.356117 8.808178 9.037579 9.355332 9.204764 28 C 8.637560 8.994316 8.998005 9.221581 9.153037 29 C 7.788378 8.122715 7.979189 8.084478 8.025683 30 C 6.477159 6.911385 6.863736 6.943177 6.785740 31 C 10.003793 10.288797 10.209234 10.437042 10.436842 32 H 5.549837 6.165070 6.837418 6.435421 5.622499 33 H 5.552805 6.155663 6.029527 4.912411 3.901301 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390094 4.380190 3.704272 2.727368 37 H 5.537904 6.339858 7.173474 7.582884 7.140242 38 H 7.195848 7.822222 8.368292 8.753494 8.450784 39 H 9.216398 9.667373 9.968926 10.346892 10.198994 40 H 8.288000 8.536812 8.212796 8.232671 8.247335 41 H 5.933012 6.345935 6.148366 6.087856 5.927058 42 H 4.315274 5.254616 5.273155 4.257593 2.956523 43 H 4.670776 5.865170 6.283221 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475189 0.000000 26 C 6.100117 4.722890 3.020649 2.507199 1.401372 27 C 7.285091 5.974885 4.404463 3.778445 2.422091 28 C 7.450745 6.306169 5.207416 4.267473 2.792396 29 C 6.488818 5.518155 4.955105 3.765076 2.422232 30 C 5.126970 4.131834 3.774134 2.485890 1.400732 31 C 8.831633 7.726844 6.621234 5.705456 4.230391 32 H 6.299059 7.326569 9.052296 9.464435 10.893422 33 H 5.004848 6.456652 8.791246 8.601187 9.775378 34 H 2.959503 3.056485 4.259514 4.668579 6.013087 35 H 4.878550 5.282713 6.697724 6.297079 7.005705 36 H 1.085497 2.132421 4.487383 3.914010 4.948105 37 H 4.931588 3.482930 1.080121 2.212841 2.945399 38 H 6.296678 4.842535 2.719406 2.734982 2.162686 39 H 8.230258 6.869663 5.065784 4.654204 3.406304 40 H 6.950401 6.155812 5.898608 4.635086 3.406622 41 H 4.470052 3.733616 4.042133 2.677023 2.147235 42 H 2.751389 4.143560 6.477287 6.201092 7.347411 43 H 3.086803 4.116134 6.092355 6.138940 7.417117 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916726 13.236442 13.617331 12.743345 11.368032 33 H 11.057332 12.179725 12.161517 11.017330 9.768095 34 H 6.935223 8.214528 8.668378 7.962439 6.634570 35 H 8.116965 8.972683 8.855285 7.858325 6.870071 36 H 6.270249 7.334708 7.315590 6.227770 4.936408 37 H 2.909421 4.244468 5.283004 5.313742 4.315808 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611560 9.726710 9.747606 8.659236 7.390364 43 H 8.515294 9.731428 9.979217 9.069459 7.753366 31 32 33 34 35 31 C 0.000000 32 H 15.030028 0.000000 33 H 13.451973 4.168720 0.000000 34 H 10.064652 5.530145 6.128870 0.000000 35 H 9.980308 7.868246 7.020478 4.186040 0.000000 36 H 8.634860 6.864899 4.859377 3.970495 5.126512 37 H 6.625230 9.746621 9.768505 4.953100 7.493775 38 H 4.586468 11.771442 11.271240 6.822132 8.480947 39 H 2.674091 14.050140 13.159959 8.994080 9.885172 40 H 2.674128 13.217764 11.199113 8.582387 8.028798 41 H 4.600057 10.739626 8.883731 6.241523 6.196490 42 H 11.056247 5.194191 2.568073 4.799453 6.245796 43 H 11.341545 4.809056 3.515615 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.621998 2.243477 0.000000 39 H 8.335038 4.695114 2.459676 0.000000 40 H 6.548289 6.336503 4.959113 4.301787 0.000000 41 H 4.130416 4.790736 4.296397 4.958221 2.482534 42 H 2.486070 7.483296 8.843395 10.695950 8.924218 43 H 3.240737 6.969154 8.548166 10.602419 9.506669 41 42 43 41 H 0.000000 42 H 6.570518 0.000000 43 H 7.122622 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276213 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472356406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000107 0.000076 -0.000051 Rot= 1.000000 -0.000002 0.000000 0.000004 Ang= -0.00 deg. B after Tr= -0.000069 0.000061 -0.000040 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1965 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2479 1746. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000121 -0.000000090 -0.000001076 2 9 0.000000043 0.000001516 0.000000037 3 9 0.000000113 0.000001296 0.000000979 4 8 -0.000000095 0.000000912 -0.000000856 5 1 0.000000054 0.000001318 -0.000001016 6 7 0.000000092 0.000002481 0.000000057 7 7 0.000000074 0.000001984 -0.000000606 8 7 0.000000083 0.000001621 -0.000000170 9 7 -0.000000054 -0.000000711 0.000000093 10 7 -0.000000215 -0.000003857 0.000000754 11 6 0.000000140 0.000002653 -0.000000707 12 6 0.000000197 0.000002088 0.000000341 13 6 0.000000060 0.000000978 -0.000000070 14 6 0.000000131 0.000000852 -0.000000282 15 6 0.000000076 0.000000839 0.000000049 16 6 0.000000073 0.000001055 -0.000000034 17 6 0.000000221 0.000001551 0.000000377 18 6 0.000000142 0.000001200 0.000000952 19 6 0.000000141 0.000001241 0.000001243 20 6 0.000000219 0.000001174 0.000000785 21 6 -0.000000054 0.000000273 0.000000185 22 6 -0.000000013 -0.000000326 -0.000000390 23 6 -0.000000097 -0.000000888 -0.000000913 24 6 -0.000000105 -0.000001089 -0.000000473 25 6 -0.000000087 -0.000001670 -0.000000147 26 6 -0.000000212 -0.000002100 -0.000000481 27 6 -0.000000162 -0.000002636 -0.000000351 28 6 -0.000000181 -0.000002778 0.000000367 29 6 -0.000000141 -0.000002445 0.000000794 30 6 -0.000000044 -0.000001848 0.000000467 31 6 -0.000000088 -0.000003379 0.000000455 32 1 0.000000088 0.000002944 -0.000000832 33 1 0.000000175 0.000001920 0.000000664 34 1 0.000000020 0.000001034 -0.000000586 35 1 0.000000192 0.000001206 0.000001229 36 1 -0.000000007 0.000000108 0.000000370 37 1 -0.000000185 -0.000001042 -0.000001376 38 1 -0.000000239 -0.000002011 -0.000001046 39 1 -0.000000262 -0.000002991 -0.000000626 40 1 -0.000000052 -0.000002496 0.000001174 41 1 -0.000000031 -0.000001504 0.000000765 42 1 0.000000126 0.000000848 0.000000315 43 1 -0.000000017 0.000000769 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000042 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 101 DE= -1.82D-12 DEPred=-5.66D-11 R= 3.21D-02 Trust test= 3.21D-02 RLast= 2.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 1 Eigenvalues --- 0.00021 0.00178 0.00264 0.00384 0.00760 Eigenvalues --- 0.00864 0.01286 0.01483 0.01571 0.01716 Eigenvalues --- 0.01810 0.01876 0.01931 0.02012 0.02076 Eigenvalues --- 0.02094 0.02107 0.02146 0.02167 0.02174 Eigenvalues --- 0.02198 0.02206 0.02226 0.02266 0.02355 Eigenvalues --- 0.02476 0.02523 0.02544 0.02630 0.02681 Eigenvalues --- 0.02990 0.03343 0.04404 0.05240 0.05697 Eigenvalues --- 0.05764 0.05952 0.06703 0.06740 0.07487 Eigenvalues --- 0.07880 0.08295 0.09120 0.10334 0.12345 Eigenvalues --- 0.13028 0.13432 0.14482 0.14870 0.15732 Eigenvalues --- 0.15944 0.15981 0.16012 0.16018 0.16040 Eigenvalues --- 0.16164 0.17099 0.18250 0.20130 0.20700 Eigenvalues --- 0.21960 0.22098 0.22712 0.22865 0.23609 Eigenvalues --- 0.23847 0.24195 0.24609 0.24759 0.24888 Eigenvalues --- 0.25842 0.26538 0.27474 0.27656 0.28868 Eigenvalues --- 0.29660 0.30170 0.30792 0.32038 0.32613 Eigenvalues --- 0.33159 0.33934 0.34292 0.34697 0.34904 Eigenvalues --- 0.34991 0.35268 0.35312 0.35416 0.35435 Eigenvalues --- 0.35478 0.35512 0.35578 0.35801 0.35944 Eigenvalues --- 0.36212 0.36732 0.38855 0.40112 0.42076 Eigenvalues --- 0.42606 0.44212 0.45473 0.45865 0.46142 Eigenvalues --- 0.46557 0.47792 0.48105 0.49019 0.50443 Eigenvalues --- 0.50609 0.51343 0.51775 0.52253 0.54248 Eigenvalues --- 0.54469 0.55530 0.56343 0.59089 0.60891 Eigenvalues --- 0.63987 0.68563 1.29789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.29927173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57694 0.42306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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-0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.578235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636901 5.304884 7.292628 2 9 0 -1.112318 7.928946 3.839628 3 9 0 3.889909 9.619465 3.879533 4 8 0 3.111906 5.625451 4.902896 5 1 0 3.255975 5.387752 3.965290 6 7 0 5.261644 7.451521 0.951913 7 7 0 4.353220 6.048886 2.459968 8 7 0 4.952814 7.085673 3.083767 9 7 0 2.052647 7.543058 8.479018 10 7 0 -0.385724 9.409316 15.450005 11 6 0 4.561663 6.314319 1.182951 12 6 0 5.485907 7.911096 2.171149 13 6 0 4.938236 7.172776 4.535978 14 6 0 3.537414 6.927704 5.062588 15 6 0 2.418967 8.006991 4.925738 16 6 0 1.062361 7.512974 4.591957 17 6 0 0.117062 8.365576 4.152986 18 6 0 0.347525 9.796704 4.257189 19 6 0 1.635700 10.182261 4.203037 20 6 0 2.660502 9.346054 4.363894 21 6 0 3.072430 7.578958 6.295719 22 6 0 2.291764 6.919469 7.363195 23 6 0 1.000769 5.525857 8.868909 24 6 0 1.320359 6.766156 9.350003 25 6 0 0.952476 7.318225 10.667600 26 6 0 0.308957 6.531140 11.632082 27 6 0 -0.038565 7.064130 12.863005 28 6 0 0.260166 8.402503 13.146013 29 6 0 0.906653 9.198294 12.194181 30 6 0 1.248479 8.654640 10.964968 31 6 0 -0.097627 8.960181 14.422261 32 1 0 4.195762 5.665626 0.400355 33 1 0 6.012026 8.815996 2.438634 34 1 0 0.832091 6.462169 4.717010 35 1 0 -0.482288 10.433359 4.558891 36 1 0 3.700071 8.372152 6.689692 37 1 0 0.433108 4.738988 9.343522 38 1 0 0.080497 5.490869 11.427627 39 1 0 -0.536005 6.451616 13.606363 40 1 0 1.135928 10.233591 12.420329 41 1 0 1.748701 9.261443 10.219781 42 1 0 5.324492 8.148073 4.821106 43 1 0 5.582446 6.391157 4.947643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134892 0.000000 3 F 5.944820 5.280315 0.000000 4 O 2.826521 4.927544 4.195797 0.000000 5 H 3.701277 5.055239 4.279793 0.977938 0.000000 6 N 7.612588 7.013859 3.892634 4.854501 4.166808 7 N 5.593437 5.942238 3.870253 2.772734 1.976623 8 N 5.646327 6.169948 2.860614 2.971603 2.557202 9 N 2.567058 5.629374 5.370499 4.193792 5.144617 10 N 9.353083 11.726904 12.336978 11.738507 12.701718 11 C 6.848456 6.469853 4.318193 4.051460 3.210102 12 C 6.916411 6.805932 2.895568 4.280479 3.815600 13 C 4.689025 6.137255 2.741568 2.421637 2.518333 14 C 3.349414 4.911020 2.961326 1.379283 1.911733 15 C 3.676300 3.695361 2.420390 2.480407 2.912638 16 C 3.535447 2.338431 3.597204 2.803580 3.117888 17 C 4.640593 1.341720 3.985146 4.127922 4.330756 18 C 5.572507 2.407077 3.566865 5.045602 5.289910 19 C 5.773594 3.572267 2.345816 4.840817 5.066472 20 C 5.094733 4.064138 1.349370 3.786446 4.022640 21 C 2.868098 4.864873 3.266481 2.399522 3.204056 22 C 1.743763 5.002234 4.688278 2.898308 3.849886 23 C 1.714104 5.961010 7.070971 4.494004 5.399121 24 C 2.543286 6.134674 6.683562 4.928246 5.885724 25 C 3.989037 7.159439 7.746101 6.384390 7.345326 26 C 4.700851 8.043396 9.080914 7.345661 8.292886 27 C 6.077107 9.128099 10.132395 8.680933 9.635019 28 C 6.764078 9.418958 10.026150 9.153874 10.116782 29 C 6.302153 8.688271 8.843675 8.413750 9.367722 30 C 4.985761 7.541250 7.623085 7.028304 7.981109 31 C 8.197649 10.681066 11.290891 10.584887 11.548037 32 H 7.360797 6.717657 5.275515 4.631331 3.697184 33 H 7.418281 7.314773 2.687960 4.966172 4.656109 34 H 2.936126 2.588814 4.474387 2.435613 2.755844 35 H 6.185914 2.680739 4.498895 6.012699 6.307545 36 H 3.745442 5.610560 3.080394 3.329106 4.065247 37 H 2.444488 6.546528 8.100847 5.261267 6.108589 38 H 4.422126 8.058831 9.409073 7.195809 8.110535 39 H 6.774936 9.894632 11.146085 9.473127 10.414472 40 H 7.129968 9.164848 8.994819 9.036108 9.973187 41 H 4.922914 7.118099 6.701619 6.583922 7.509729 42 H 5.271667 6.514893 2.260439 3.356464 3.553949 43 H 4.716596 6.957898 3.798356 2.586866 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183114 6.614692 6.142386 0.000000 10 N 15.681849 14.229938 13.668326 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812653 15.414424 12 C 1.322135 2.198687 1.341038 7.191101 14.596189 13 C 3.609407 2.432117 1.454894 4.900132 12.347576 14 C 4.488319 2.865570 2.438041 3.775604 11.377514 15 C 4.917382 3.695339 3.265282 3.602114 10.981484 16 C 5.557668 4.185533 4.194383 4.011336 11.117116 17 C 6.127732 5.116483 5.115260 4.810154 11.356267 18 C 6.369718 5.772499 5.471316 5.080375 11.223495 19 C 5.583388 5.244806 4.673850 5.042148 11.453291 20 C 4.690076 4.166719 3.464497 4.533710 11.497189 21 C 5.776259 4.323717 3.754439 2.409987 9.955400 22 C 7.085747 5.389727 5.042055 1.300423 8.874952 23 C 9.194676 7.251690 7.177712 2.308151 7.766237 24 C 9.302224 7.562096 7.250002 1.377838 6.863457 25 C 10.629266 8.974492 8.577373 2.459842 5.388398 26 C 11.808566 10.035751 9.744055 3.742492 4.831461 27 C 13.042868 11.337622 10.979428 4.880767 3.508987 28 C 13.214206 11.682643 11.180509 5.072719 2.596002 29 C 12.182191 10.795948 10.189909 4.225583 3.509296 30 C 10.854228 9.421486 8.848564 2.839410 4.832775 31 C 14.575600 13.091300 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566357 16.170874 33 H 2.152953 3.226297 2.128883 7.333709 14.511340 34 H 5.897094 4.202784 4.476226 4.100095 11.196692 35 H 7.409076 6.856473 6.551590 5.490641 10.939577 36 H 6.017324 4.869778 4.028286 2.569648 9.721754 37 H 10.054437 8.029099 8.069647 3.351579 7.731209 38 H 11.850275 9.949193 9.793001 4.098188 5.634812 39 H 13.955202 12.178211 11.885041 5.846540 3.488494 40 H 12.501441 11.272600 10.566428 4.859349 3.489096 41 H 10.075216 8.793107 8.119299 2.464850 5.650918 42 H 3.931894 3.305288 2.070069 4.944829 12.131397 43 H 4.146462 2.795831 2.086341 5.124155 12.451022 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059176 3.622721 1.516470 0.000000 15 C 4.633005 4.123479 2.682265 1.560293 0.000000 16 C 5.030229 5.058317 3.891179 2.586488 1.481837 17 C 5.725665 5.740970 4.981283 3.820165 2.454485 18 C 6.271914 5.857479 5.295031 4.365229 2.817961 19 C 5.713418 4.910281 4.480468 3.866198 2.422313 20 C 4.787924 3.853589 3.152907 2.665626 1.472106 21 C 5.473347 4.790331 2.596711 1.470019 1.577046 22 C 6.611661 6.176020 3.880868 2.616201 2.672094 23 C 8.507384 8.406296 6.081963 4.784122 4.869898 24 C 8.798349 8.378462 6.035661 4.829426 4.724482 25 C 10.197678 9.648481 7.314659 6.184705 5.966069 26 C 11.283477 10.872642 8.496859 7.330651 7.183685 27 C 12.575690 12.064532 9.701532 8.582118 8.362336 28 C 12.883254 12.165422 9.875691 8.846307 8.508218 29 C 11.955066 11.094486 8.888445 7.933228 7.519080 30 C 10.589718 9.789786 7.559242 6.561983 6.185611 31 C 14.282468 13.504302 11.238030 10.244411 9.870449 32 H 1.080344 3.137247 4.463871 4.874697 5.396117 33 H 3.152567 1.080367 2.872638 4.071177 4.444125 34 H 5.140150 5.498983 4.171111 2.766753 2.224459 35 H 7.335182 6.905250 6.325663 5.357362 3.799884 36 H 5.941482 4.880473 2.758630 2.181824 2.210454 37 H 9.280170 9.329308 7.023673 5.723075 5.842970 38 H 11.212149 10.989010 8.597747 7.384341 7.353494 39 H 13.429305 13.006061 10.618817 9.477104 9.300769 40 H 12.384466 11.373742 9.273032 8.416197 7.922931 41 H 9.912749 8.976114 6.844069 5.936537 5.481770 42 H 4.144965 2.665424 1.087058 2.177444 2.910830 43 H 3.901385 3.166773 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734203 4.061909 3.636027 2.650332 22 C 3.089246 4.138357 4.658951 4.589426 3.875576 23 C 4.716434 5.575381 6.319401 6.622356 6.135453 24 C 4.823204 5.569115 6.005612 6.185505 5.771753 25 C 6.079757 6.650944 6.899435 7.103526 6.838579 26 C 7.148075 7.703172 8.065634 8.383415 8.141257 27 C 8.356060 8.808088 9.037483 9.355264 9.204729 28 C 8.637514 8.994241 8.997923 9.221521 9.153006 29 C 7.788348 8.122665 7.979133 8.084435 8.025660 30 C 6.477137 6.911350 6.863696 6.943146 6.785723 31 C 10.003742 10.288715 10.209144 10.436975 10.436806 32 H 5.549812 6.165043 6.837390 6.435394 5.622473 33 H 5.552823 6.155687 6.029552 4.912436 3.901320 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303889 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390089 4.380182 3.704265 2.727366 37 H 5.537900 6.339850 7.173465 7.582878 7.140241 38 H 7.195787 7.822127 8.368196 8.753429 8.450751 39 H 9.216332 9.667268 9.968816 10.346814 10.198954 40 H 8.287978 8.536775 8.212753 8.232636 8.247314 41 H 5.933010 6.345930 6.148358 6.087847 5.927053 42 H 4.315277 5.254619 5.273158 4.257596 2.956526 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539726 1.475189 0.000000 26 C 6.100121 4.722893 3.020649 2.507200 1.401372 27 C 7.285093 5.974887 4.404464 3.778445 2.422092 28 C 7.450743 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518152 4.955107 3.765076 2.422232 30 C 5.126965 4.131831 3.774136 2.485890 1.400732 31 C 8.831632 7.726843 6.621237 5.705456 4.230391 32 H 6.299050 7.326559 9.052288 9.464423 10.893407 33 H 5.004857 6.456661 8.791254 8.601197 9.775390 34 H 2.959503 3.056479 4.259507 4.668558 6.013057 35 H 4.878544 5.282699 6.697708 6.297036 7.005636 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931588 3.482929 1.080121 2.212842 2.945402 38 H 6.296686 4.842541 2.719405 2.734984 2.162687 39 H 8.230262 6.869666 5.065785 4.654205 3.406304 40 H 6.950393 6.155808 5.898611 4.635086 3.406622 41 H 4.470042 3.733610 4.042136 2.677023 2.147235 42 H 2.751392 4.143564 6.477291 6.201103 7.347426 43 H 3.086804 4.116138 6.092359 6.138956 7.417142 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916713 13.236426 13.617312 12.743324 11.368013 33 H 11.057353 12.179745 12.161531 11.017335 9.768100 34 H 6.935175 8.214477 8.668338 7.962414 6.634552 35 H 8.116860 8.972565 8.855184 7.858257 6.870023 36 H 6.270263 7.334720 7.315596 6.227768 4.936404 37 H 2.909421 4.244470 5.283010 5.313748 4.315814 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874164 3.393575 2.147391 1.083391 42 H 8.611589 9.726739 9.747626 8.659244 7.390367 43 H 8.515340 9.731476 9.979251 9.069475 7.753375 31 32 33 34 35 31 C 0.000000 32 H 15.030007 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064608 5.530124 6.128884 0.000000 35 H 9.980195 7.868217 7.020503 4.186041 0.000000 36 H 8.634866 6.864893 4.859385 3.970494 5.126502 37 H 6.625235 9.746612 9.768510 4.953095 7.493765 38 H 4.586468 11.771434 11.271268 6.822074 8.480829 39 H 2.674091 14.050126 13.159983 8.994020 9.885035 40 H 2.674128 13.217740 11.199113 8.582369 8.028745 41 H 4.600057 10.739605 8.883727 6.241522 6.196481 42 H 11.056268 5.194190 2.568072 4.799456 6.245798 43 H 11.341583 4.809065 3.515609 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622018 2.243469 0.000000 39 H 8.335054 4.695113 2.459675 0.000000 40 H 6.548281 6.336511 4.959113 4.301787 0.000000 41 H 4.130401 4.790743 4.296397 4.958220 2.482534 42 H 2.486075 7.483298 8.843434 10.695987 8.924217 43 H 3.240742 6.969153 8.548225 10.602478 9.506674 41 42 43 41 H 0.000000 42 H 6.570507 0.000000 43 H 7.122610 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276230 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2488595733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000082 -0.000053 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2405 1994. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000150 -0.000000191 -0.000001003 2 9 0.000000137 0.000001568 0.000000066 3 9 0.000000163 0.000001375 0.000001003 4 8 -0.000000028 0.000000858 -0.000001165 5 1 -0.000000047 0.000001366 -0.000000719 6 7 0.000000278 0.000002758 -0.000000163 7 7 0.000000171 0.000001996 -0.000000775 8 7 -0.000000025 0.000001853 -0.000000149 9 7 0.000000024 -0.000000706 -0.000000144 10 7 -0.000000202 -0.000003827 0.000000895 11 6 -0.000000038 0.000002298 -0.000000359 12 6 0.000000169 0.000001972 0.000000315 13 6 0.000000158 0.000001039 -0.000000080 14 6 -0.000000068 0.000000608 -0.000000165 15 6 0.000000340 0.000000851 0.000000253 16 6 -0.000000017 0.000001230 -0.000000031 17 6 0.000000033 0.000001168 0.000000226 18 6 0.000000191 0.000001452 0.000001062 19 6 0.000000213 0.000001307 0.000001088 20 6 0.000000015 0.000001083 0.000000802 21 6 0.000000036 0.000000331 -0.000000149 22 6 0.000000064 -0.000000078 -0.000000313 23 6 -0.000000194 -0.000000825 -0.000001010 24 6 -0.000000138 -0.000001241 -0.000000332 25 6 -0.000000127 -0.000001768 -0.000000129 26 6 -0.000000151 -0.000002181 -0.000000630 27 6 -0.000000203 -0.000002615 -0.000000136 28 6 -0.000000172 -0.000002865 0.000000305 29 6 -0.000000071 -0.000002255 0.000000751 30 6 -0.000000106 -0.000001725 0.000000497 31 6 -0.000000101 -0.000003422 0.000000309 32 1 0.000000136 0.000002941 -0.000000809 33 1 0.000000154 0.000001905 0.000000745 34 1 0.000000056 0.000001080 -0.000000583 35 1 0.000000191 0.000001146 0.000001236 36 1 0.000000005 0.000000012 0.000000431 37 1 -0.000000182 -0.000001038 -0.000001328 38 1 -0.000000224 -0.000002016 -0.000001039 39 1 -0.000000221 -0.000002998 -0.000000650 40 1 -0.000000064 -0.000002538 0.000001160 41 1 -0.000000068 -0.000001513 0.000000806 42 1 0.000000055 0.000000794 0.000000378 43 1 0.000000009 0.000000811 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000055 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 102 DE= -5.50D-11 DEPred=-1.58D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 0 Eigenvalues --- 0.00011 0.00194 0.00251 0.00424 0.00765 Eigenvalues --- 0.00925 0.01219 0.01490 0.01561 0.01695 Eigenvalues --- 0.01808 0.01872 0.01932 0.02016 0.02073 Eigenvalues --- 0.02094 0.02121 0.02146 0.02164 0.02175 Eigenvalues --- 0.02198 0.02206 0.02225 0.02260 0.02352 Eigenvalues --- 0.02473 0.02523 0.02557 0.02618 0.02685 Eigenvalues --- 0.03021 0.03322 0.04438 0.05291 0.05597 Eigenvalues --- 0.05727 0.05943 0.06673 0.06747 0.07494 Eigenvalues --- 0.07834 0.08404 0.09092 0.10207 0.11941 Eigenvalues --- 0.12962 0.13414 0.14491 0.14945 0.15878 Eigenvalues --- 0.15976 0.16005 0.16020 0.16039 0.16059 Eigenvalues --- 0.16165 0.17100 0.18272 0.20225 0.20578 Eigenvalues --- 0.21597 0.22002 0.22766 0.23079 0.23554 Eigenvalues --- 0.23879 0.24195 0.24555 0.24788 0.24869 Eigenvalues --- 0.25978 0.27167 0.27461 0.27979 0.28981 Eigenvalues --- 0.29486 0.30164 0.30616 0.31952 0.32746 Eigenvalues --- 0.33221 0.33952 0.34336 0.34647 0.34913 Eigenvalues --- 0.35006 0.35285 0.35310 0.35413 0.35425 Eigenvalues --- 0.35476 0.35533 0.35592 0.35815 0.35951 Eigenvalues --- 0.36216 0.36736 0.38880 0.40147 0.42121 Eigenvalues --- 0.42618 0.44676 0.45699 0.45862 0.46109 Eigenvalues --- 0.46588 0.46984 0.48003 0.49159 0.50595 Eigenvalues --- 0.51085 0.51656 0.52079 0.52343 0.54268 Eigenvalues --- 0.54508 0.55536 0.56429 0.59125 0.60879 Eigenvalues --- 0.63947 0.68678 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.34495909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44514 0.55486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.398673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636864 5.304901 7.292615 2 9 0 -1.112319 7.928957 3.839603 3 9 0 3.889910 9.619466 3.879525 4 8 0 3.111895 5.625455 4.902896 5 1 0 3.255973 5.387751 3.965292 6 7 0 5.261667 7.451504 0.951922 7 7 0 4.353236 6.048873 2.459978 8 7 0 4.952819 7.085668 3.083776 9 7 0 2.052638 7.543064 8.479016 10 7 0 -0.385692 9.409294 15.450026 11 6 0 4.561689 6.314300 1.182961 12 6 0 5.485916 7.911087 2.171157 13 6 0 4.938230 7.172777 4.535987 14 6 0 3.537405 6.927707 5.062588 15 6 0 2.418961 8.006996 4.925729 16 6 0 1.062355 7.512982 4.591942 17 6 0 0.117059 8.365585 4.152967 18 6 0 0.347525 9.796713 4.257171 19 6 0 1.635701 10.182266 4.203023 20 6 0 2.660501 9.346058 4.363884 21 6 0 3.072415 7.578966 6.295715 22 6 0 2.291745 6.919478 7.363189 23 6 0 1.000740 5.525872 8.868899 24 6 0 1.320345 6.766164 9.349999 25 6 0 0.952473 7.318227 10.667602 26 6 0 0.308985 6.531130 11.632094 27 6 0 -0.038528 7.064114 12.863023 28 6 0 0.260181 8.402493 13.146024 29 6 0 0.906639 9.198297 12.194183 30 6 0 1.248455 8.654648 10.964964 31 6 0 -0.097602 8.960165 14.422278 32 1 0 4.195799 5.665600 0.400366 33 1 0 6.012027 8.815992 2.438642 34 1 0 0.832083 6.462177 4.716992 35 1 0 -0.482288 10.433369 4.558871 36 1 0 3.700056 8.372158 6.689690 37 1 0 0.433069 4.739007 9.343509 38 1 0 0.080545 5.490854 11.427644 39 1 0 -0.535945 6.451591 13.606388 40 1 0 1.135897 10.233598 12.420326 41 1 0 1.748655 9.261461 10.219770 42 1 0 5.324484 8.148075 4.821113 43 1 0 5.582438 6.391160 4.947659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134879 0.000000 3 F 5.944819 5.280313 0.000000 4 O 2.826522 4.927545 4.195798 0.000000 5 H 3.701278 5.055245 4.279794 0.977938 0.000000 6 N 7.612588 7.013869 3.892639 4.854500 4.166807 7 N 5.593439 5.942254 3.870261 2.772735 1.976623 8 N 5.646328 6.169952 2.860617 2.971602 2.557201 9 N 2.567058 5.629390 5.370506 4.193791 5.144618 10 N 9.353081 11.726949 12.336994 11.738505 12.701718 11 C 6.848457 6.469871 4.318202 4.051460 3.210101 12 C 6.916411 6.805934 2.895568 4.280478 3.815598 13 C 4.689028 6.137256 2.741570 2.421638 2.518332 14 C 3.349415 4.911021 2.961327 1.379283 1.911734 15 C 3.676295 3.695362 2.420391 2.480407 2.912640 16 C 3.535438 2.338431 3.597204 2.803580 3.117893 17 C 4.640581 1.341720 3.985146 4.127923 4.330762 18 C 5.572495 2.407077 3.566865 5.045602 5.289916 19 C 5.773585 3.572267 2.345816 4.840816 5.066475 20 C 5.094728 4.064138 1.349371 3.786446 4.022642 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002236 4.688281 2.898307 3.849887 23 C 1.714104 5.961012 7.070974 4.494004 5.399122 24 C 2.543286 6.134689 6.683568 4.928245 5.885724 25 C 3.989036 7.159465 7.746110 6.384389 7.345326 26 C 4.700849 8.043442 9.080923 7.345656 8.292883 27 C 6.077105 9.128148 10.132407 8.680929 9.635016 28 C 6.764077 9.418996 10.026164 9.153872 10.116782 29 C 6.302152 8.688292 8.843688 8.413751 9.367725 30 C 4.985761 7.541264 7.623096 7.028306 7.981112 31 C 8.197647 10.681108 11.290906 10.584885 11.548037 32 H 7.360798 6.717682 5.275526 4.631332 3.697184 33 H 7.418279 7.314768 2.687954 4.966169 4.656106 34 H 2.936119 2.588814 4.474386 2.435612 2.755846 35 H 6.185900 2.680740 4.498895 6.012698 6.307550 36 H 3.745444 5.610560 3.080397 3.329106 4.065247 37 H 2.444488 6.546525 8.100848 5.261268 6.108590 38 H 4.422123 8.058886 9.409080 7.195800 8.110528 39 H 6.774934 9.894692 11.146097 9.473121 10.414467 40 H 7.129968 9.164861 8.994833 9.036111 9.973192 41 H 4.922915 7.118095 6.701629 6.583928 7.509735 42 H 5.271670 6.514892 2.260438 3.356464 3.553949 43 H 4.716602 6.957900 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142384 0.000000 10 N 15.681857 14.229941 13.668324 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812658 15.414432 12 C 1.322135 2.198687 1.341038 7.191100 14.596190 13 C 3.609407 2.432116 1.454894 4.900126 12.347567 14 C 4.488320 2.865573 2.438041 3.775603 11.377515 15 C 4.917387 3.695348 3.265283 3.602121 10.981500 16 C 5.557674 4.185545 4.194385 4.011348 11.117142 17 C 6.127742 5.116499 5.115264 4.810168 11.356304 18 C 6.369731 5.772516 5.471322 5.080387 11.223534 19 C 5.583400 5.244821 4.673854 5.042157 11.453323 20 C 4.690083 4.166730 3.464500 4.533718 11.497210 21 C 5.776261 4.323721 3.754439 2.409987 9.955402 22 C 7.085749 5.389729 5.042054 1.300423 8.874953 23 C 9.194677 7.251692 7.177712 2.308151 7.766235 24 C 9.302226 7.562098 7.250000 1.377838 6.863456 25 C 10.629269 8.974495 8.577370 2.459842 5.388397 26 C 11.808566 10.035749 9.744047 3.742491 4.831460 27 C 13.042870 11.337621 10.979421 4.880766 3.508986 28 C 13.214211 11.682646 11.180507 5.072720 2.596002 29 C 12.182200 10.795955 10.189911 4.225585 3.509296 30 C 10.854236 9.421492 8.848567 2.839413 4.832775 31 C 14.575607 13.091303 12.553172 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170887 33 H 2.152953 3.226296 2.128883 7.333705 14.511338 34 H 5.897096 4.202792 4.476226 4.100109 11.196718 35 H 7.409090 6.856490 6.551595 5.490652 10.939622 36 H 6.017326 4.869781 4.028286 2.569645 9.721753 37 H 10.054438 8.029101 8.069648 3.351580 7.731203 38 H 11.850271 9.949187 9.792988 4.098185 5.634812 39 H 13.955202 12.178208 11.885031 5.846539 3.488493 40 H 12.501453 11.272610 10.566434 4.859353 3.489096 41 H 10.075227 8.793118 8.119307 2.464856 5.650918 42 H 3.931895 3.305288 2.070069 4.944822 12.131388 43 H 4.146460 2.795827 2.086341 5.124144 12.451001 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633014 4.123479 2.682264 1.560292 0.000000 16 C 5.030241 5.058317 3.891179 2.586489 1.481837 17 C 5.725682 5.740972 4.981284 3.820166 2.454485 18 C 6.271934 5.857483 5.295031 4.365229 2.817961 19 C 5.713436 4.910284 4.480468 3.866198 2.422313 20 C 4.787937 3.853591 3.152907 2.665627 1.472106 21 C 5.473351 4.790331 2.596710 1.470019 1.577046 22 C 6.611664 6.176019 3.880866 2.616200 2.672095 23 C 8.507386 8.406296 6.081962 4.784122 4.869900 24 C 8.798352 8.378461 6.035656 4.829425 4.724488 25 C 10.197683 9.648480 7.314652 6.184704 5.966079 26 C 11.283479 10.872637 8.496845 7.330647 7.183698 27 C 12.575693 12.064528 9.701519 8.582115 8.362351 28 C 12.883261 12.165422 9.875682 8.846307 8.508232 29 C 11.955076 11.094491 8.888444 7.933231 7.519091 30 C 10.589728 9.789790 7.559242 6.561986 6.185620 31 C 14.282475 13.504303 11.238021 10.244411 9.870464 32 H 1.080343 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872638 4.071174 4.444119 34 H 5.140156 5.498980 4.171111 2.766753 2.224459 35 H 7.335203 6.905255 6.325662 5.357362 3.799883 36 H 5.941486 4.880473 2.758628 2.181824 2.210454 37 H 9.280172 9.329308 7.023673 5.723076 5.842970 38 H 11.212147 10.989000 8.597727 7.384333 7.353507 39 H 13.429306 13.006054 10.618799 9.477098 9.300785 40 H 12.384479 11.373750 9.273035 8.416203 7.922941 41 H 9.912761 8.976123 6.844076 5.936544 5.481775 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636026 2.650332 22 C 3.089249 4.138359 4.658951 4.589426 3.875578 23 C 4.716436 5.575382 6.319400 6.622355 6.135454 24 C 4.823216 5.569128 6.005623 6.185513 5.771760 25 C 6.079774 6.650966 6.899455 7.103542 6.838591 26 C 7.148101 7.703208 8.065669 8.383441 8.141273 27 C 8.356088 8.808127 9.037523 9.355294 9.204748 28 C 8.637537 8.994272 8.997955 9.221547 9.153024 29 C 7.788363 8.122684 7.979152 8.084452 8.025674 30 C 6.477148 6.911362 6.863707 6.943157 6.785734 31 C 10.003767 10.288749 10.209180 10.437004 10.436826 32 H 5.549828 6.165067 6.837416 6.435416 5.622489 33 H 5.552817 6.155681 6.029548 4.912431 3.901314 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380180 3.704264 2.727367 37 H 5.537900 6.339847 7.173461 7.582875 7.140241 38 H 7.195817 7.822170 8.368237 8.753457 8.450768 39 H 9.216364 9.667315 9.968863 10.346848 10.198975 40 H 8.287989 8.536787 8.212765 8.232650 8.247328 41 H 5.933012 6.345927 6.148353 6.087847 5.927058 42 H 4.315275 5.254617 5.273155 4.257592 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100119 4.722891 3.020649 2.507199 1.401372 27 C 7.285093 5.974886 4.404463 3.778445 2.422091 28 C 7.450745 6.306169 5.207416 4.267473 2.792396 29 C 6.488817 5.518154 4.955106 3.765077 2.422232 30 C 5.126969 4.131834 3.774135 2.485890 1.400732 31 C 8.831633 7.726844 6.621234 5.705456 4.230391 32 H 6.299055 7.326564 9.052291 9.464429 10.893415 33 H 5.004854 6.456657 8.791251 8.601193 9.775386 34 H 2.959505 3.056484 4.259512 4.668572 6.013075 35 H 4.878540 5.282697 6.697704 6.297046 7.005658 36 H 1.085497 2.132421 4.487383 3.914012 4.948108 37 H 4.931588 3.482929 1.080121 2.212841 2.945400 38 H 6.296681 4.842537 2.719404 2.734982 2.162687 39 H 8.230260 6.869664 5.065783 4.654204 3.406304 40 H 6.950399 6.155811 5.898609 4.635086 3.406622 41 H 4.470049 3.733615 4.042135 2.677023 2.147235 42 H 2.751391 4.143562 6.477290 6.201098 7.347419 43 H 3.086803 4.116135 6.092357 6.138947 7.417128 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916719 13.236434 13.617323 12.743337 11.368024 33 H 11.057343 12.179737 12.161527 11.017337 9.768102 34 H 6.935202 8.214506 8.668361 7.962430 6.634565 35 H 8.116901 8.972611 8.855220 7.858276 6.870033 36 H 6.270256 7.334714 7.315594 6.227771 4.936407 37 H 2.909420 4.244467 5.283005 5.313744 4.315810 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611574 9.726725 9.747617 8.659242 7.390367 43 H 8.515314 9.731450 9.979232 9.069466 7.753370 31 32 33 34 35 31 C 0.000000 32 H 15.030019 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064632 5.530134 6.128878 0.000000 35 H 9.980236 7.868245 7.020498 4.186041 0.000000 36 H 8.634864 6.864897 4.859383 3.970496 5.126498 37 H 6.625230 9.746616 9.768509 4.953098 7.493757 38 H 4.586468 11.771436 11.271254 6.822106 8.480878 39 H 2.674091 14.050132 13.159973 8.994052 9.885090 40 H 2.674128 13.217755 11.199119 8.582382 8.028756 41 H 4.600057 10.739619 8.883734 6.241526 6.196471 42 H 11.056259 5.194191 2.568072 4.799454 6.245794 43 H 11.341563 4.809061 3.515611 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622008 2.243472 0.000000 39 H 8.335047 4.695112 2.459675 0.000000 40 H 6.548287 6.336505 4.959113 4.301787 0.000000 41 H 4.130410 4.790739 4.296397 4.958221 2.482534 42 H 2.486073 7.483298 8.843414 10.695969 8.924220 43 H 3.240738 6.969154 8.548192 10.602446 9.506672 41 42 43 41 H 0.000000 42 H 6.570515 0.000000 43 H 7.122617 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276222 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2480544848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000045 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1942 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3404 2665. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000092 -0.000000203 -0.000001039 2 9 0.000000208 0.000001561 0.000000101 3 9 0.000000237 0.000001338 0.000000968 4 8 -0.000000030 0.000000881 -0.000000883 5 1 -0.000000003 0.000001307 -0.000000993 6 7 0.000000157 0.000002677 -0.000000022 7 7 0.000000085 0.000002030 -0.000000599 8 7 0.000000082 0.000001598 -0.000000213 9 7 -0.000000075 -0.000000698 -0.000000071 10 7 -0.000000188 -0.000003843 0.000000689 11 6 0.000000088 0.000002553 -0.000000462 12 6 0.000000164 0.000002003 0.000000286 13 6 0.000000089 0.000000974 -0.000000175 14 6 0.000000070 0.000000765 -0.000000247 15 6 0.000000197 0.000000921 0.000000204 16 6 -0.000000031 0.000001136 -0.000000118 17 6 0.000000010 0.000001490 0.000000253 18 6 0.000000202 0.000001196 0.000001018 19 6 0.000000103 0.000001290 0.000001174 20 6 0.000000026 0.000001162 0.000000845 21 6 0.000000014 0.000000244 0.000000023 22 6 -0.000000067 -0.000000197 -0.000000227 23 6 -0.000000126 -0.000000885 -0.000001006 24 6 -0.000000096 -0.000001083 -0.000000439 25 6 -0.000000130 -0.000001677 -0.000000133 26 6 -0.000000200 -0.000002105 -0.000000564 27 6 -0.000000271 -0.000002818 -0.000000365 28 6 -0.000000141 -0.000002900 0.000000201 29 6 0.000000018 -0.000002278 0.000000596 30 6 -0.000000025 -0.000001885 0.000000420 31 6 -0.000000237 -0.000003258 0.000000911 32 1 0.000000089 0.000002928 -0.000000839 33 1 0.000000204 0.000001917 0.000000687 34 1 0.000000024 0.000001016 -0.000000554 35 1 0.000000222 0.000001156 0.000001218 36 1 0.000000046 0.000000054 0.000000412 37 1 -0.000000162 -0.000001050 -0.000001367 38 1 -0.000000231 -0.000001976 -0.000001027 39 1 -0.000000277 -0.000002965 -0.000000598 40 1 -0.000000034 -0.000002482 0.000001226 41 1 -0.000000004 -0.000001525 0.000000792 42 1 0.000000086 0.000000849 0.000000364 43 1 -0.000000004 0.000000780 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000057 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 22 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 103 DE= 5.91D-12 DEPred=-1.40D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 1 Eigenvalues --- 0.00004 0.00146 0.00194 0.00314 0.00740 Eigenvalues --- 0.00800 0.01322 0.01484 0.01582 0.01714 Eigenvalues --- 0.01773 0.01851 0.01913 0.01992 0.02056 Eigenvalues --- 0.02090 0.02105 0.02146 0.02171 0.02177 Eigenvalues --- 0.02199 0.02206 0.02225 0.02273 0.02350 Eigenvalues --- 0.02458 0.02507 0.02571 0.02658 0.02701 Eigenvalues --- 0.02805 0.03240 0.04297 0.05096 0.05697 Eigenvalues --- 0.05756 0.05975 0.06646 0.06733 0.07397 Eigenvalues --- 0.07625 0.07831 0.08983 0.10121 0.12075 Eigenvalues --- 0.12618 0.13125 0.14469 0.15033 0.15823 Eigenvalues --- 0.15905 0.15991 0.16011 0.16015 0.16050 Eigenvalues --- 0.16146 0.17158 0.18255 0.19444 0.20506 Eigenvalues --- 0.21627 0.21971 0.22785 0.22979 0.23452 Eigenvalues --- 0.23843 0.24180 0.24558 0.24797 0.24902 Eigenvalues --- 0.25653 0.26419 0.27110 0.28132 0.28647 Eigenvalues --- 0.29657 0.29775 0.31201 0.31901 0.32403 Eigenvalues --- 0.33173 0.33831 0.34406 0.34754 0.34946 Eigenvalues --- 0.35101 0.35258 0.35325 0.35360 0.35421 Eigenvalues --- 0.35486 0.35511 0.35624 0.35848 0.35959 Eigenvalues --- 0.36219 0.37160 0.38428 0.40145 0.42083 Eigenvalues --- 0.42603 0.45331 0.45736 0.45880 0.46357 Eigenvalues --- 0.46907 0.47609 0.48226 0.48856 0.50078 Eigenvalues --- 0.51111 0.51679 0.52091 0.53873 0.54262 Eigenvalues --- 0.54941 0.56142 0.57816 0.59460 0.61296 Eigenvalues --- 0.66312 0.67392 1.30863 Eigenvalue 1 is 4.25D-05 Eigenvector: D87 D85 D88 D86 D19 1 0.46768 0.45501 0.45127 0.43861 0.12298 D75 D77 D76 D78 D18 1 0.11716 0.10893 0.10622 0.09799 0.09320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.80517199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13134 0.86866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00070 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.135201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636860 5.304907 7.292613 2 9 0 -1.112323 7.928943 3.839597 3 9 0 3.889901 9.619469 3.879518 4 8 0 3.111898 5.625457 4.902899 5 1 0 3.255980 5.387752 3.965296 6 7 0 5.261676 7.451498 0.951923 7 7 0 4.353242 6.048874 2.459983 8 7 0 4.952818 7.085674 3.083778 9 7 0 2.052638 7.543068 8.479017 10 7 0 -0.385682 9.409284 15.450035 11 6 0 4.561699 6.314294 1.182966 12 6 0 5.485919 7.911089 2.171157 13 6 0 4.938229 7.172786 4.535988 14 6 0 3.537403 6.927711 5.062588 15 6 0 2.418957 8.006997 4.925725 16 6 0 1.062353 7.512977 4.591939 17 6 0 0.117054 8.365576 4.152961 18 6 0 0.347514 9.796705 4.257161 19 6 0 1.635689 10.182262 4.203010 20 6 0 2.660492 9.346057 4.363875 21 6 0 3.072410 7.578972 6.295712 22 6 0 2.291742 6.919485 7.363188 23 6 0 1.000737 5.525876 8.868898 24 6 0 1.320344 6.766167 9.350000 25 6 0 0.952474 7.318228 10.667604 26 6 0 0.308966 6.531136 11.632087 27 6 0 -0.038545 7.064118 12.863017 28 6 0 0.260187 8.402490 13.146029 29 6 0 0.906665 9.198289 12.194197 30 6 0 1.248479 8.654643 10.964977 31 6 0 -0.097593 8.960160 14.422284 32 1 0 4.195814 5.665589 0.400373 33 1 0 6.012026 8.815996 2.438641 34 1 0 0.832084 6.462172 4.716993 35 1 0 -0.482301 10.433359 4.558859 36 1 0 3.700048 8.372167 6.689687 37 1 0 0.433067 4.739011 9.343508 38 1 0 0.080506 5.490867 11.427628 39 1 0 -0.535977 6.451599 13.606375 40 1 0 1.135940 10.233585 12.420348 41 1 0 1.748693 9.261452 10.219789 42 1 0 5.324478 8.148086 4.821114 43 1 0 5.582439 6.391173 4.947662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134870 0.000000 3 F 5.944818 5.280314 0.000000 4 O 2.826522 4.927545 4.195798 0.000000 5 H 3.701277 5.055247 4.279795 0.977937 0.000000 6 N 7.612588 7.013878 3.892643 4.854501 4.166807 7 N 5.593437 5.942255 3.870260 2.772734 1.976622 8 N 5.646327 6.169952 2.860614 2.971603 2.557201 9 N 2.567058 5.629396 5.370509 4.193791 5.144618 10 N 9.353080 11.726964 12.337004 11.738504 12.701718 11 C 6.848456 6.469878 4.318204 4.051459 3.210101 12 C 6.916412 6.805940 2.895571 4.280479 3.815599 13 C 4.689029 6.137256 2.741569 2.421639 2.518332 14 C 3.349413 4.911021 2.961329 1.379283 1.911733 15 C 3.676293 3.695362 2.420390 2.480407 2.912641 16 C 3.535431 2.338431 3.597204 2.803580 3.117894 17 C 4.640573 1.341720 3.985147 4.127923 4.330763 18 C 5.572488 2.407077 3.566865 5.045602 5.289917 19 C 5.773581 3.572267 2.345816 4.840817 5.066476 20 C 5.094725 4.064137 1.349371 3.786446 4.022642 21 C 2.868098 4.864871 3.266483 2.399523 3.204057 22 C 1.743764 5.002236 4.688282 2.898308 3.849887 23 C 1.714104 5.961008 7.070975 4.494003 5.399121 24 C 2.543285 6.134693 6.683571 4.928244 5.885724 25 C 3.989036 7.159472 7.746115 6.384388 7.345326 26 C 4.700848 8.043434 9.080926 7.345656 8.292882 27 C 6.077104 9.128145 10.132411 8.680928 9.635016 28 C 6.764076 9.419008 10.026170 9.153871 10.116782 29 C 6.302152 8.688319 8.843697 8.413751 9.367725 30 C 4.985762 7.541290 7.623105 7.028306 7.981113 31 C 8.197646 10.681121 11.290913 10.584884 11.548036 32 H 7.360796 6.717690 5.275528 4.631331 3.697183 33 H 7.418280 7.314773 2.687957 4.966171 4.656107 34 H 2.936111 2.588814 4.474386 2.435611 2.755848 35 H 6.185893 2.680739 4.498896 6.012698 6.307552 36 H 3.745444 5.610560 3.080399 3.329106 4.065247 37 H 2.444489 6.546521 8.100849 5.261267 6.108589 38 H 4.422122 8.058863 9.409081 7.195800 8.110528 39 H 6.774932 9.894679 11.146100 9.473120 10.414466 40 H 7.129968 9.164898 8.994845 9.036111 9.973193 41 H 4.922916 7.118134 6.701641 6.583928 7.509736 42 H 5.271670 6.514891 2.260439 3.356465 3.553949 43 H 4.716605 6.957901 3.798357 2.586870 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614693 6.142382 0.000000 10 N 15.681863 14.229941 13.668323 7.617300 0.000000 11 C 1.355206 1.320861 2.088322 7.812659 15.414435 12 C 1.322135 2.198687 1.341038 7.191103 14.596194 13 C 3.609407 2.432116 1.454894 4.900124 12.347565 14 C 4.488322 2.865572 2.438041 3.775603 11.377515 15 C 4.917390 3.695347 3.265281 3.602125 10.981508 16 C 5.557680 4.185545 4.194384 4.011352 11.117150 17 C 6.127750 5.116500 5.115264 4.810173 11.356317 18 C 6.369739 5.772516 5.471320 5.080393 11.223551 19 C 5.583406 5.244820 4.673851 5.042165 11.453340 20 C 4.690088 4.166728 3.464497 4.533724 11.497222 21 C 5.776263 4.323720 3.754438 2.409988 9.955404 22 C 7.085751 5.389728 5.042053 1.300423 8.874953 23 C 9.194678 7.251690 7.177711 2.308152 7.766233 24 C 9.302229 7.562097 7.249999 1.377838 6.863455 25 C 10.629273 8.974494 8.577369 2.459843 5.388397 26 C 11.808569 10.035748 9.744048 3.742492 4.831459 27 C 13.042874 11.337620 10.979421 4.880768 3.508984 28 C 13.214215 11.682645 11.180505 5.072720 2.596001 29 C 12.182205 10.795954 10.189908 4.225585 3.509296 30 C 10.854241 9.421492 8.848564 2.839413 4.832775 31 C 14.575611 13.091301 12.553170 6.477196 1.158007 32 H 2.151684 2.100877 3.128955 8.566366 16.170890 33 H 2.152954 3.226296 2.128882 7.333706 14.511342 34 H 5.897101 4.202792 4.476226 4.100112 11.196724 35 H 7.409099 6.856490 6.551593 5.490659 10.939643 36 H 6.017329 4.869780 4.028285 2.569644 9.721754 37 H 10.054439 8.029099 8.069647 3.351580 7.731201 38 H 11.850274 9.949186 9.792991 4.098187 5.634810 39 H 13.955204 12.178207 11.885032 5.846540 3.488491 40 H 12.501459 11.272609 10.566431 4.859353 3.489098 41 H 10.075233 8.793118 8.119303 2.464855 5.650919 42 H 3.931897 3.305288 2.070069 4.944819 12.131385 43 H 4.146457 2.795826 2.086341 5.124141 12.450995 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622723 1.516470 0.000000 15 C 4.633016 4.123482 2.682263 1.560292 0.000000 16 C 5.030245 5.058322 3.891179 2.586489 1.481838 17 C 5.725688 5.740978 4.981284 3.820166 2.454486 18 C 6.271939 5.857488 5.295031 4.365229 2.817961 19 C 5.713439 4.910288 4.480468 3.866199 2.422314 20 C 4.787939 3.853594 3.152906 2.665628 1.472106 21 C 5.473351 4.790332 2.596709 1.470019 1.577045 22 C 6.611665 6.176021 3.880865 2.616200 2.672096 23 C 8.507386 8.406297 6.081962 4.784121 4.869900 24 C 8.798353 8.378463 6.035655 4.829425 4.724491 25 C 10.197684 9.648483 7.314650 6.184704 5.966084 26 C 11.283479 10.872640 8.496847 7.330648 7.183698 27 C 12.575694 12.064532 9.701520 8.582115 8.362353 28 C 12.883263 12.165425 9.875680 8.846306 8.508238 29 C 11.955079 11.094493 8.888438 7.933231 7.519102 30 C 10.589731 9.789792 7.559236 6.561986 6.185631 31 C 14.282478 13.504306 11.238018 10.244411 9.870470 32 H 1.080343 3.137248 4.463871 4.874701 5.396131 33 H 3.152568 1.080367 2.872638 4.071177 4.444121 34 H 5.140160 5.498984 4.171110 2.766752 2.224459 35 H 7.335209 6.905260 6.325662 5.357362 3.799884 36 H 5.941487 4.880475 2.758627 2.181824 2.210454 37 H 9.280171 9.329309 7.023673 5.723075 5.842970 38 H 11.212147 10.989004 8.597733 7.384334 7.353503 39 H 13.429306 13.006058 10.618802 9.477099 9.300784 40 H 12.384484 11.373752 9.273027 8.416202 7.922955 41 H 9.912766 8.976125 6.844067 5.936543 5.481790 42 H 4.144967 2.665427 1.087058 2.177443 2.910825 43 H 3.901380 3.166771 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368356 1.345727 0.000000 20 C 2.442589 2.734028 2.358884 1.332418 0.000000 21 C 2.635816 3.734201 4.061906 3.636026 2.650332 22 C 3.089249 4.138358 4.658951 4.589428 3.875579 23 C 4.716434 5.575379 6.319398 6.622356 6.135455 24 C 4.823218 5.569132 6.005627 6.185519 5.771765 25 C 6.079779 6.650973 6.899464 7.103552 6.838598 26 C 7.148097 7.703202 8.065665 8.383442 8.141275 27 C 8.356086 8.808125 9.037523 9.355298 9.204752 28 C 8.637544 8.994283 8.997968 9.221561 9.153033 29 C 7.788378 8.122707 7.979178 8.084475 8.025689 30 C 6.477164 6.911385 6.863733 6.943180 6.785748 31 C 10.003774 10.288761 10.209194 10.437019 10.436836 32 H 5.549833 6.165074 6.837422 6.435420 5.622491 33 H 5.552821 6.155687 6.029552 4.912434 3.901317 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162304 3.331274 36 H 3.477958 4.390088 4.380179 3.704266 2.727369 37 H 5.537897 6.339843 7.173459 7.582876 7.140241 38 H 7.195804 7.822152 8.368221 8.753450 8.450765 39 H 9.216357 9.667305 9.968856 10.346848 10.198976 40 H 8.288010 8.536819 8.212801 8.232681 8.247347 41 H 5.933036 6.345962 6.148392 6.087881 5.927079 42 H 4.315275 5.254617 5.273154 4.257592 2.956522 43 H 4.670777 5.865173 6.283221 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889514 2.424046 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865753 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722892 3.020647 2.507199 1.401372 27 C 7.285094 5.974886 4.404461 3.778445 2.422091 28 C 7.450746 6.306169 5.207415 4.267473 2.792396 29 C 6.488818 5.518155 4.955106 3.765077 2.422233 30 C 5.126970 4.131834 3.774136 2.485891 1.400733 31 C 8.831634 7.726843 6.621233 5.705455 4.230390 32 H 6.299056 7.326565 9.052290 9.464429 10.893416 33 H 5.004855 6.456659 8.791252 8.601195 9.775388 34 H 2.959503 3.056483 4.259508 4.668572 6.013078 35 H 4.878539 5.282697 6.697703 6.297051 7.005668 36 H 1.085497 2.132421 4.487384 3.914012 4.948109 37 H 4.931589 3.482930 1.080121 2.212841 2.945399 38 H 6.296684 4.842539 2.719403 2.734983 2.162687 39 H 8.230262 6.869665 5.065782 4.654204 3.406304 40 H 6.950399 6.155811 5.898610 4.635087 3.406622 41 H 4.470049 3.733615 4.042137 2.677024 2.147235 42 H 2.751389 4.143560 6.477289 6.201096 7.347417 43 H 3.086803 4.116135 6.092357 6.138945 7.417125 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790834 2.407756 1.386856 0.000000 31 C 3.721645 2.455560 1.437995 2.455527 3.722664 32 H 11.916718 13.236434 13.617325 12.743342 11.368029 33 H 11.057348 12.179742 12.161530 11.017338 9.768102 34 H 6.935196 8.214502 8.668365 7.962442 6.634577 35 H 8.116896 8.972611 8.855236 7.858308 6.870064 36 H 6.270260 7.334717 7.315594 6.227768 4.936404 37 H 2.909417 4.244465 5.283004 5.313745 4.315811 38 H 1.084508 2.132987 3.385667 3.874938 3.404069 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611576 9.726726 9.747614 8.659235 7.390360 43 H 8.515318 9.731451 9.979227 9.069456 7.753359 31 32 33 34 35 31 C 0.000000 32 H 15.030021 0.000000 33 H 13.451986 4.168721 0.000000 34 H 10.064637 5.530138 6.128881 0.000000 35 H 9.980254 7.868252 7.020503 4.186041 0.000000 36 H 8.634864 6.864898 4.859385 3.970494 5.126498 37 H 6.625229 9.746614 9.768510 4.953094 7.493755 38 H 4.586467 11.771433 11.271260 6.822091 8.480859 39 H 2.674091 14.050130 13.159978 8.994044 9.885082 40 H 2.674128 13.217762 11.199119 8.582399 8.028800 41 H 4.600056 10.739626 8.883733 6.241547 6.196517 42 H 11.056255 5.194192 2.568074 4.799453 6.245793 43 H 11.341557 4.809059 3.515608 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.622014 2.243466 0.000000 39 H 8.335051 4.695108 2.459674 0.000000 40 H 6.548283 6.336507 4.959114 4.301788 0.000000 41 H 4.130404 4.790742 4.296398 4.958221 2.482533 42 H 2.486071 7.483297 8.843420 10.695972 8.924210 43 H 3.240738 6.969155 8.548203 10.602451 9.506656 41 42 43 41 H 0.000000 42 H 6.570503 0.000000 43 H 7.122600 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478039545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000009 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2916 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1765 1269. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000081 -0.000000273 -0.000001254 2 9 -0.000000190 0.000001377 0.000000050 3 9 -0.000000069 0.000001215 0.000001011 4 8 0.000000046 0.000000860 -0.000000503 5 1 0.000000024 0.000001285 -0.000001256 6 7 0.000000119 0.000002646 -0.000000204 7 7 -0.000000124 0.000001951 -0.000000325 8 7 0.000000355 0.000001117 -0.000000407 9 7 -0.000000283 -0.000000779 0.000000318 10 7 -0.000000103 -0.000003769 0.000000598 11 6 0.000000466 0.000003051 -0.000000326 12 6 -0.000000120 0.000001979 0.000000334 13 6 -0.000000349 0.000000961 -0.000000087 14 6 0.000000276 0.000001231 -0.000000533 15 6 -0.000000499 0.000000869 0.000000188 16 6 0.000000022 0.000000981 -0.000000189 17 6 0.000000625 0.000001613 0.000000414 18 6 0.000000067 0.000001119 0.000000721 19 6 0.000000097 0.000001303 0.000001328 20 6 0.000000693 0.000001380 0.000000865 21 6 0.000000092 0.000000084 0.000000412 22 6 -0.000000262 -0.000000522 -0.000000334 23 6 0.000000037 -0.000000604 -0.000000975 24 6 -0.000000001 -0.000000810 -0.000000487 25 6 -0.000000099 -0.000001448 -0.000000204 26 6 -0.000000046 -0.000001922 -0.000000680 27 6 -0.000000166 -0.000002512 -0.000000315 28 6 -0.000000060 -0.000002741 0.000000179 29 6 -0.000000220 -0.000002542 0.000000822 30 6 -0.000000146 -0.000002315 0.000000250 31 6 -0.000000380 -0.000003467 0.000001055 32 1 0.000000137 0.000002921 -0.000000855 33 1 0.000000241 0.000001906 0.000000558 34 1 -0.000000006 0.000001084 -0.000000585 35 1 0.000000214 0.000001260 0.000001296 36 1 0.000000119 0.000000078 0.000000345 37 1 -0.000000161 -0.000001101 -0.000001420 38 1 -0.000000166 -0.000002036 -0.000001038 39 1 -0.000000240 -0.000002958 -0.000000529 40 1 -0.000000069 -0.000002505 0.000001228 41 1 0.000000022 -0.000001516 0.000000677 42 1 0.000000069 0.000000881 0.000000315 43 1 0.000000118 0.000000669 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003769 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000108 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 104 DE= -4.41D-11 DEPred=-1.14D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 1 Eigenvalues --- 0.00009 0.00130 0.00203 0.00418 0.00701 Eigenvalues --- 0.00962 0.01094 0.01461 0.01548 0.01676 Eigenvalues --- 0.01772 0.01854 0.01914 0.01981 0.02071 Eigenvalues --- 0.02094 0.02117 0.02145 0.02161 0.02175 Eigenvalues --- 0.02194 0.02205 0.02224 0.02263 0.02334 Eigenvalues --- 0.02462 0.02528 0.02540 0.02611 0.02672 Eigenvalues --- 0.02951 0.03203 0.04417 0.04848 0.05617 Eigenvalues --- 0.05687 0.05995 0.06668 0.06724 0.07479 Eigenvalues --- 0.07552 0.07982 0.08644 0.09505 0.11575 Eigenvalues --- 0.12276 0.13021 0.14463 0.14848 0.15866 Eigenvalues --- 0.15945 0.15992 0.16007 0.16027 0.16054 Eigenvalues --- 0.16121 0.17081 0.18300 0.19397 0.20515 Eigenvalues --- 0.21507 0.21996 0.22684 0.22980 0.23630 Eigenvalues --- 0.23879 0.24128 0.24501 0.24522 0.24861 Eigenvalues --- 0.25833 0.26515 0.27127 0.28157 0.28850 Eigenvalues --- 0.29068 0.29567 0.30580 0.31808 0.32357 Eigenvalues --- 0.33230 0.33408 0.34332 0.34636 0.34924 Eigenvalues --- 0.35003 0.35279 0.35303 0.35341 0.35418 Eigenvalues --- 0.35486 0.35512 0.35591 0.35815 0.35943 Eigenvalues --- 0.36217 0.36400 0.38571 0.40024 0.42136 Eigenvalues --- 0.42621 0.44900 0.45744 0.45914 0.46131 Eigenvalues --- 0.46845 0.46991 0.48022 0.48765 0.49271 Eigenvalues --- 0.51046 0.51547 0.51867 0.52392 0.53688 Eigenvalues --- 0.54346 0.54844 0.56064 0.59025 0.60083 Eigenvalues --- 0.63924 0.67607 1.29949 Eigenvalue 1 is 9.10D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.49749 0.49462 0.47516 0.47230 0.06948 D23 D25 D92 D90 D83 1 0.06896 0.06657 0.06621 0.06336 0.05459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.47716219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76625 0.23375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53420 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 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 0.000032 0.000004 NO Predicted change in Energy=-1.317074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636903 5.304879 7.292631 2 9 0 -1.112321 7.928965 3.839644 3 9 0 3.889912 9.619464 3.879533 4 8 0 3.111900 5.625447 4.902892 5 1 0 3.255967 5.387750 3.965285 6 7 0 5.261657 7.451516 0.951907 7 7 0 4.353208 6.048891 2.459960 8 7 0 4.952811 7.085671 3.083762 9 7 0 2.052647 7.543057 8.479016 10 7 0 -0.385741 9.409322 15.449996 11 6 0 4.561660 6.314322 1.182944 12 6 0 5.485919 7.911086 2.171144 13 6 0 4.938234 7.172769 4.535973 14 6 0 3.537412 6.927698 5.062585 15 6 0 2.418970 8.006990 4.925736 16 6 0 1.062361 7.512980 4.591958 17 6 0 0.117062 8.365587 4.152997 18 6 0 0.347532 9.796714 4.257209 19 6 0 1.635707 10.182269 4.203052 20 6 0 2.660506 9.346055 4.363899 21 6 0 3.072432 7.578953 6.295717 22 6 0 2.291764 6.919466 7.363194 23 6 0 1.000775 5.525855 8.868912 24 6 0 1.320362 6.766155 9.350003 25 6 0 0.952477 7.318225 10.667600 26 6 0 0.308979 6.531134 11.632089 27 6 0 -0.038548 7.064124 12.863011 28 6 0 0.260158 8.402505 13.146009 29 6 0 0.906627 9.198303 12.194170 30 6 0 1.248457 8.654647 10.964958 31 6 0 -0.097640 8.960184 14.422255 32 1 0 4.195755 5.665633 0.400347 33 1 0 6.012048 8.815980 2.438634 34 1 0 0.832088 6.462174 4.717006 35 1 0 -0.482279 10.433367 4.558919 36 1 0 3.700076 8.372143 6.689693 37 1 0 0.433115 4.738986 9.343530 38 1 0 0.080540 5.490857 11.427642 39 1 0 -0.535973 6.451606 13.606375 40 1 0 1.135884 10.233605 12.420311 41 1 0 1.748666 9.261455 10.219765 42 1 0 5.324492 8.148064 4.821105 43 1 0 5.582442 6.391147 4.947634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134897 0.000000 3 F 5.944824 5.280314 0.000000 4 O 2.826523 4.927548 4.195800 0.000000 5 H 3.701279 5.055244 4.279795 0.977938 0.000000 6 N 7.612599 7.013884 3.892644 4.854509 4.166817 7 N 5.593440 5.942239 3.870248 2.772736 1.976625 8 N 5.646331 6.169953 2.860614 2.971606 2.557206 9 N 2.567059 5.629362 5.370498 4.193794 5.144618 10 N 9.353083 11.726877 12.336977 11.738510 12.701720 11 C 6.848463 6.469867 4.318194 4.051464 3.210107 12 C 6.916420 6.805952 2.895580 4.280486 3.815607 13 C 4.689026 6.137257 2.741570 2.421638 2.518333 14 C 3.349415 4.911021 2.961329 1.379283 1.911732 15 C 3.676306 3.695361 2.420389 2.480408 2.912637 16 C 3.535455 2.338431 3.597203 2.803582 3.117888 17 C 4.640598 1.341719 3.985146 4.127925 4.330759 18 C 5.572508 2.407076 3.566864 5.045603 5.289913 19 C 5.773598 3.572268 2.345816 4.840821 5.066477 20 C 5.094736 4.064137 1.349371 3.786449 4.022641 21 C 2.868099 4.864869 3.266482 2.399522 3.204056 22 C 1.743764 5.002228 4.688279 2.898309 3.849887 23 C 1.714104 5.961011 7.070973 4.494006 5.399123 24 C 2.543287 6.134666 6.683562 4.928247 5.885725 25 C 3.989037 7.159425 7.746101 6.384392 7.345327 26 C 4.700849 8.043396 9.080914 7.345661 8.292886 27 C 6.077106 9.128093 10.132396 8.680934 9.635019 28 C 6.764078 9.418936 10.026150 9.153877 10.116784 29 C 6.302153 8.688237 8.843673 8.413754 9.367724 30 C 4.985762 7.541219 7.623083 7.028308 7.981111 31 C 8.197648 10.681041 11.290891 10.584890 11.548039 32 H 7.360804 6.717671 5.275514 4.631335 3.697188 33 H 7.418289 7.314797 2.687980 4.966178 4.656115 34 H 2.936138 2.588815 4.474386 2.435613 2.755841 35 H 6.185912 2.680735 4.498896 6.012699 6.307546 36 H 3.745441 5.610556 3.080397 3.329106 4.065247 37 H 2.444488 6.546533 8.100850 5.261270 6.108593 38 H 4.422123 8.058846 9.409073 7.195806 8.110533 39 H 6.774935 9.894635 11.146086 9.473127 10.414472 40 H 7.129970 9.164804 8.994817 9.036114 9.973191 41 H 4.922916 7.118055 6.701616 6.583928 7.509732 42 H 5.271665 6.514892 2.260441 3.356463 3.553949 43 H 4.716595 6.957900 3.798358 2.586866 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183122 6.614691 6.142387 0.000000 10 N 15.681859 14.229940 13.668330 7.617300 0.000000 11 C 1.355205 1.320861 2.088321 7.812656 15.414428 12 C 1.322134 2.198686 1.341039 7.191109 14.596199 13 C 3.609408 2.432116 1.454894 4.900133 12.347582 14 C 4.488327 2.865569 2.438043 3.775604 11.377517 15 C 4.917391 3.695332 3.265279 3.602114 10.981484 16 C 5.557682 4.185528 4.194383 4.011333 11.117109 17 C 6.127753 5.116482 5.115263 4.810144 11.356249 18 C 6.369741 5.772497 5.471319 5.080359 11.223469 19 C 5.583410 5.244806 4.673853 5.042137 11.453273 20 C 4.690090 4.166714 3.464498 4.533705 11.497182 21 C 5.776266 4.323715 3.754439 2.409987 9.955402 22 C 7.085756 5.389727 5.042057 1.300423 8.874953 23 C 9.194686 7.251692 7.177715 2.308151 7.766236 24 C 9.302233 7.562097 7.250004 1.377838 6.863457 25 C 10.629274 8.974493 8.577375 2.459842 5.388398 26 C 11.808574 10.035751 9.744055 3.742492 4.831461 27 C 13.042877 11.337623 10.979428 4.880767 3.508987 28 C 13.214215 11.682645 11.180513 5.072721 2.596002 29 C 12.182200 10.795951 10.189914 4.225585 3.509295 30 C 10.854238 9.421488 8.848569 2.839413 4.832775 31 C 14.575610 13.091302 12.553178 6.477197 1.158007 32 H 2.151683 2.100876 3.128954 8.566359 16.170877 33 H 2.152952 3.226296 2.128882 7.333717 14.511352 34 H 5.897104 4.202778 4.476225 4.100096 11.196691 35 H 7.409101 6.856471 6.551592 5.490620 10.939541 36 H 6.017331 4.869776 4.028287 2.569646 9.721757 37 H 10.054449 8.029104 8.069651 3.351579 7.731203 38 H 11.850281 9.949192 9.792997 4.098186 5.634813 39 H 13.955210 12.178211 11.885040 5.846540 3.488494 40 H 12.501452 11.272604 10.566436 4.859353 3.489095 41 H 10.075226 8.793110 8.119306 2.464854 5.650918 42 H 3.931898 3.305287 2.070069 4.944826 12.131400 43 H 4.146458 2.795832 2.086341 5.124159 12.451033 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481600 2.537220 0.000000 14 C 4.059178 3.622729 1.516471 0.000000 15 C 4.633005 4.123488 2.682263 1.560292 0.000000 16 C 5.030233 5.058329 3.891178 2.586488 1.481837 17 C 5.725675 5.740987 4.981283 3.820166 2.454485 18 C 6.271924 5.857498 5.295030 4.365228 2.817959 19 C 5.713428 4.910300 4.480470 3.866201 2.422315 20 C 4.787928 3.853604 3.152907 2.665628 1.472105 21 C 5.473348 4.790338 2.596710 1.470019 1.577047 22 C 6.611665 6.176028 3.880869 2.616201 2.672095 23 C 8.507390 8.406304 6.081963 4.784121 4.869903 24 C 8.798353 8.378469 6.035662 4.829426 4.724484 25 C 10.197682 9.648489 7.314661 6.184706 5.966071 26 C 11.283481 10.872647 8.496856 7.330650 7.183689 27 C 12.575694 12.064539 9.701532 8.582118 8.362340 28 C 12.883258 12.165431 9.875695 8.846309 8.508219 29 C 11.955070 11.094497 8.888454 7.933232 7.519078 30 C 10.589723 9.789797 7.559250 6.561987 6.185609 31 C 14.282472 13.504312 11.238036 10.244414 9.870450 32 H 1.080343 3.137245 4.463870 4.874698 5.396115 33 H 3.152565 1.080367 2.872638 4.071186 4.444137 34 H 5.140152 5.498991 4.171109 2.766751 2.224459 35 H 7.335193 6.905271 6.325661 5.357360 3.799882 36 H 5.941484 4.880480 2.758630 2.181825 2.210455 37 H 9.280179 9.329317 7.023674 5.723076 5.842976 38 H 11.212153 10.989012 8.597739 7.384336 7.353500 39 H 13.429309 13.006066 10.618814 9.477102 9.300774 40 H 12.384471 11.373755 9.273045 8.416204 7.922927 41 H 9.912752 8.976127 6.844081 5.936543 5.481764 42 H 4.144965 2.665428 1.087058 2.177443 2.910826 43 H 3.901383 3.166769 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757731 2.368358 1.345727 0.000000 20 C 2.442589 2.734027 2.358883 1.332418 0.000000 21 C 2.635817 3.734200 4.061904 3.636025 2.650331 22 C 3.089246 4.138352 4.658942 4.589422 3.875575 23 C 4.716439 5.575382 6.319397 6.622355 6.135453 24 C 4.823205 5.569110 6.005600 6.185498 5.771751 25 C 6.079756 6.650935 6.899419 7.103515 6.838575 26 C 7.148081 7.703173 8.065629 8.383412 8.141257 27 C 8.356063 8.808085 9.037474 9.355258 9.204728 28 C 8.637510 8.994226 8.997901 9.221506 9.153000 29 C 7.788337 8.122640 7.979100 8.084411 8.025650 30 C 6.477126 6.911326 6.863664 6.943123 6.785714 31 C 10.003737 10.288698 10.209120 10.436958 10.436800 32 H 5.549815 6.165052 6.837399 6.435402 5.622475 33 H 5.552838 6.155709 6.029577 4.912461 3.901340 34 H 1.082984 2.110059 3.400789 3.840450 3.432865 35 H 3.303887 2.190821 1.088551 2.162304 3.331273 36 H 3.477958 4.390086 4.380175 3.704262 2.727366 37 H 5.537908 6.339854 7.173464 7.582880 7.140243 38 H 7.195799 7.822139 8.368202 8.753433 8.450754 39 H 9.216339 9.667271 9.968813 10.346812 10.198955 40 H 8.287962 8.536742 8.212710 8.232606 8.247302 41 H 5.932992 6.345895 6.148313 6.087815 5.927038 42 H 4.315275 5.254618 5.273154 4.257594 2.956525 43 H 4.670776 5.865172 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889512 2.424044 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020648 2.507199 1.401372 27 C 7.285093 5.974886 4.404463 3.778445 2.422092 28 C 7.450746 6.306170 5.207417 4.267474 2.792397 29 C 6.488817 5.518154 4.955106 3.765077 2.422233 30 C 5.126969 4.131833 3.774136 2.485891 1.400732 31 C 8.831634 7.726844 6.621235 5.705456 4.230391 32 H 6.299050 7.326562 9.052294 9.464427 10.893410 33 H 5.004865 6.456669 8.791261 8.601205 9.775398 34 H 2.959504 3.056482 4.259516 4.668563 6.013060 35 H 4.878537 5.282687 6.697699 6.297019 7.005614 36 H 1.085497 2.132421 4.487381 3.914012 4.948110 37 H 4.931588 3.482929 1.080120 2.212840 2.945398 38 H 6.296682 4.842538 2.719403 2.734982 2.162686 39 H 8.230262 6.869665 5.065784 4.654205 3.406305 40 H 6.950398 6.155811 5.898610 4.635087 3.406622 41 H 4.470047 3.733613 4.042135 2.677023 2.147234 42 H 2.751389 4.143562 6.477287 6.201100 7.347424 43 H 3.086805 4.116141 6.092358 6.138959 7.417146 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916717 13.236430 13.617315 12.743326 11.368015 33 H 11.057357 12.179752 12.161541 11.017349 9.768113 34 H 6.935184 8.214484 8.668338 7.962408 6.634547 35 H 8.116850 8.972550 8.855153 7.858212 6.869980 36 H 6.270259 7.334718 7.315598 6.227773 4.936409 37 H 2.909417 4.244465 5.283004 5.313743 4.315810 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148970 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874164 3.393575 2.147391 1.083391 42 H 8.611582 9.726735 9.747627 8.659250 7.390373 43 H 8.515337 9.731476 9.979259 9.069490 7.753389 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451999 4.168718 0.000000 34 H 10.064607 5.530124 6.128896 0.000000 35 H 9.980161 7.868228 7.020530 4.186040 0.000000 36 H 8.634869 6.864893 4.859394 3.970495 5.126494 37 H 6.625229 9.746622 9.768518 4.953108 7.493759 38 H 4.586468 11.771439 11.271269 6.822091 8.480833 39 H 2.674090 14.050130 13.159988 8.994031 9.885028 40 H 2.674128 13.217742 11.199130 8.582359 8.028688 41 H 4.600058 10.739606 8.883743 6.241510 6.196424 42 H 11.056271 5.194190 2.568076 4.799453 6.245794 43 H 11.341593 4.809063 3.515602 4.756479 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.622010 2.243467 0.000000 39 H 8.335051 4.695109 2.459676 0.000000 40 H 6.548290 6.336505 4.959113 4.301787 0.000000 41 H 4.130410 4.790739 4.296396 4.958221 2.482535 42 H 2.486073 7.483294 8.843422 10.695980 8.924228 43 H 3.240743 6.969153 8.548214 10.602474 9.506696 41 42 43 41 H 0.000000 42 H 6.570517 0.000000 43 H 7.122631 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276230 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484029754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000025 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2213 210. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 0.000000484 -0.000000958 2 9 -0.000000468 0.000001228 -0.000000224 3 9 -0.000000225 0.000001252 0.000001192 4 8 -0.000000198 0.000000881 -0.000001194 5 1 -0.000000077 0.000001245 -0.000000875 6 7 -0.000000055 0.000002125 0.000000006 7 7 0.000000377 0.000002257 -0.000000733 8 7 -0.000000014 0.000001586 -0.000000656 9 7 0.000000251 -0.000000723 -0.000000412 10 7 -0.000000145 -0.000004057 0.000000663 11 6 -0.000000317 0.000001814 -0.000000950 12 6 0.000000293 0.000002768 0.000001759 13 6 -0.000000113 0.000001060 0.000000193 14 6 0.000000752 0.000001351 -0.000000508 15 6 -0.000000447 0.000000361 0.000000689 16 6 0.000000039 0.000001148 0.000000001 17 6 0.000000944 0.000001876 0.000000663 18 6 -0.000000175 0.000001144 0.000000956 19 6 -0.000000033 0.000000902 0.000001222 20 6 0.000001172 0.000001491 0.000000350 21 6 -0.000000351 0.000000200 0.000000141 22 6 0.000000208 -0.000000258 -0.000000699 23 6 -0.000000463 -0.000001095 -0.000000791 24 6 -0.000000118 -0.000001303 -0.000000482 25 6 -0.000000142 -0.000001581 0.000000022 26 6 -0.000000311 -0.000002239 -0.000000310 27 6 -0.000000126 -0.000002332 -0.000000256 28 6 -0.000000126 -0.000003014 0.000000148 29 6 -0.000000229 -0.000002429 0.000001180 30 6 -0.000000088 -0.000001812 0.000000400 31 6 -0.000000034 -0.000003137 0.000000402 32 1 0.000000136 0.000002899 -0.000000946 33 1 0.000000186 0.000002038 0.000000628 34 1 0.000000012 0.000001059 -0.000000502 35 1 0.000000298 0.000001333 0.000001165 36 1 0.000000052 0.000000036 0.000000213 37 1 -0.000000295 -0.000001182 -0.000001431 38 1 -0.000000282 -0.000002049 -0.000001050 39 1 -0.000000247 -0.000003040 -0.000000700 40 1 -0.000000002 -0.000002537 0.000001095 41 1 0.000000009 -0.000001400 0.000000738 42 1 0.000000136 0.000000829 0.000000296 43 1 0.000000093 0.000000821 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004057 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000833 RMS 0.000000193 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 23 24 25 26 27 28 29 30 43 44 46 57 66 73 74 76 85 86 95 105 DE= 9.09D-13 DEPred=-1.32D-11 R=-6.91D-02 Trust test=-6.91D-02 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 --- 0.00003 0.00167 0.00242 0.00458 0.00772 Eigenvalues --- 0.00869 0.01121 0.01493 0.01571 0.01740 Eigenvalues --- 0.01808 0.01871 0.01932 0.02002 0.02055 Eigenvalues --- 0.02090 0.02124 0.02146 0.02174 0.02175 Eigenvalues --- 0.02194 0.02206 0.02222 0.02266 0.02343 Eigenvalues --- 0.02483 0.02503 0.02540 0.02623 0.02685 Eigenvalues --- 0.02973 0.03458 0.04462 0.05100 0.05661 Eigenvalues --- 0.05764 0.05972 0.06653 0.06727 0.07486 Eigenvalues --- 0.07634 0.07752 0.08756 0.09699 0.11763 Eigenvalues --- 0.12264 0.12955 0.14428 0.14792 0.15547 Eigenvalues --- 0.15916 0.15982 0.16008 0.16019 0.16064 Eigenvalues --- 0.16120 0.17100 0.18297 0.19637 0.20653 Eigenvalues --- 0.21967 0.22058 0.22491 0.22755 0.23654 Eigenvalues --- 0.23769 0.24185 0.24528 0.24681 0.24956 Eigenvalues --- 0.25781 0.26571 0.27165 0.28514 0.29102 Eigenvalues --- 0.29798 0.29842 0.31610 0.31808 0.32552 Eigenvalues --- 0.33203 0.33386 0.34249 0.34753 0.34901 Eigenvalues --- 0.35003 0.35244 0.35324 0.35394 0.35420 Eigenvalues --- 0.35467 0.35561 0.35652 0.35925 0.36183 Eigenvalues --- 0.36319 0.36385 0.38732 0.39496 0.42021 Eigenvalues --- 0.42739 0.42973 0.45875 0.45916 0.46281 Eigenvalues --- 0.46830 0.47658 0.48460 0.48597 0.49623 Eigenvalues --- 0.51059 0.51694 0.51876 0.52539 0.54043 Eigenvalues --- 0.54627 0.55299 0.56184 0.59213 0.60553 Eigenvalues --- 0.63863 0.67831 1.29409 Eigenvalue 1 is 3.33D-05 Eigenvector: D87 D88 D85 D86 D75 1 0.48407 0.47414 0.47008 0.46015 -0.10466 D77 D76 D78 D79 D80 1 -0.09952 -0.09876 -0.09362 -0.09059 -0.08469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.50955533D-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: 1.25731 -0.25731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00001 -0.00001 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53549 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18831 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00001 -0.00001 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 -0.00000 0.00001 0.00001 2.78188 R25 2.98019 -0.00000 0.00000 -0.00001 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 -0.00000 0.00000 -0.00000 1.79492 A5 1.91209 0.00000 -0.00000 0.00000 0.00000 1.91210 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 0.00000 -0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 -0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 -0.00000 0.00001 0.00001 2.14200 A15 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 -0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00001 0.00001 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 -0.00000 -0.00000 -0.00000 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0.01363 D91 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12918 -0.00000 0.00000 -0.00000 -0.00000 -3.12918 D93 3.13595 0.00000 -0.00000 0.00001 0.00001 3.13596 D94 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D95 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 -0.00000 0.00000 -0.00000 3.13837 D97 -0.00290 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13205 -0.00000 -0.00000 -0.00000 -0.00000 3.13205 D100 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D101 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13720 0.00000 -0.00000 0.00000 0.00000 3.13720 D104 -0.00255 0.00000 -0.00000 0.00000 0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-9.689829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636827 5.304928 7.292597 2 9 0 -1.112315 7.928930 3.839527 3 9 0 3.889901 9.619477 3.879522 4 8 0 3.111894 5.625472 4.902907 5 1 0 3.256001 5.387750 3.965310 6 7 0 5.261649 7.451495 0.951943 7 7 0 4.353305 6.048827 2.460016 8 7 0 4.952832 7.085661 3.083800 9 7 0 2.052621 7.543077 8.479016 10 7 0 -0.385616 9.409253 15.450074 11 6 0 4.561738 6.314253 1.182995 12 6 0 5.485877 7.911105 2.171173 13 6 0 4.938227 7.172796 4.536008 14 6 0 3.537397 6.927729 5.062593 15 6 0 2.418944 8.007006 4.925718 16 6 0 1.062349 7.512979 4.591909 17 6 0 0.117055 8.365573 4.152911 18 6 0 0.347507 9.796702 4.257110 19 6 0 1.635681 10.182261 4.202978 20 6 0 2.660488 9.346067 4.363865 21 6 0 3.072389 7.578990 6.295712 22 6 0 2.291721 6.919498 7.363183 23 6 0 1.000703 5.525894 8.868882 24 6 0 1.320323 6.766178 9.349993 25 6 0 0.952466 7.318232 10.667604 26 6 0 0.308953 6.531140 11.632083 27 6 0 -0.038540 7.064113 12.863022 28 6 0 0.260216 8.402476 13.146049 29 6 0 0.906698 9.198274 12.194220 30 6 0 1.248493 8.654636 10.964989 31 6 0 -0.097543 8.960138 14.422316 32 1 0 4.195886 5.665524 0.400405 33 1 0 6.011934 8.816046 2.438643 34 1 0 0.832081 6.462172 4.716960 35 1 0 -0.482308 10.433359 4.558799 36 1 0 3.700021 8.372192 6.689685 37 1 0 0.433028 4.739027 9.343484 38 1 0 0.080476 5.490875 11.427613 39 1 0 -0.535976 6.451594 13.606378 40 1 0 1.135994 10.233563 12.420382 41 1 0 1.748713 9.261445 10.219805 42 1 0 5.324472 8.148101 4.821121 43 1 0 5.582436 6.391190 4.947699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134866 0.000000 3 F 5.944809 5.280314 0.000000 4 O 2.826515 4.927539 4.195795 0.000000 5 H 3.701272 5.055254 4.279802 0.977939 0.000000 6 N 7.612553 7.013807 3.892629 4.854474 4.166779 7 N 5.593432 5.942293 3.870308 2.772733 1.976617 8 N 5.646315 6.169945 2.860632 2.971591 2.557186 9 N 2.567057 5.629437 5.370510 4.193784 5.144617 10 N 9.353085 11.727074 12.337015 11.738497 12.701719 11 C 6.848436 6.469870 4.318232 4.051446 3.210084 12 C 6.916380 6.805869 2.895536 4.280453 3.815573 13 C 4.689025 6.137253 2.741571 2.421636 2.518327 14 C 3.349413 4.911020 2.961322 1.379284 1.911739 15 C 3.676281 3.695362 2.420393 2.480405 2.912653 16 C 3.535424 2.338430 3.597205 2.803577 3.117905 17 C 4.640569 1.341722 3.985145 4.127918 4.330774 18 C 5.572482 2.407079 3.566866 5.045597 5.289928 19 C 5.773570 3.572265 2.345817 4.840809 5.066483 20 C 5.094718 4.064142 1.349369 3.786445 4.022655 21 C 2.868095 4.864879 3.266480 2.399520 3.204062 22 C 1.743761 5.002256 4.688280 2.898301 3.849887 23 C 1.714105 5.961027 7.070970 4.493996 5.399117 24 C 2.543286 6.134733 6.683570 4.928236 5.885721 25 C 3.989037 7.159533 7.746117 6.384380 7.345323 26 C 4.700850 8.043491 9.080927 7.345647 8.292878 27 C 6.077107 9.128218 10.132414 8.680919 9.635012 28 C 6.764079 9.419100 10.026178 9.153863 10.116781 29 C 6.302153 8.688414 8.843705 8.413742 9.367724 30 C 4.985761 7.541371 7.623110 7.028296 7.981111 31 C 8.197652 10.681225 11.290923 10.584877 11.548037 32 H 7.360782 6.717705 5.275569 4.631324 3.697174 33 H 7.418246 7.314668 2.687873 4.966144 4.656081 34 H 2.936109 2.588811 4.474387 2.435609 2.755856 35 H 6.185886 2.680751 4.498893 6.012694 6.307563 36 H 3.745447 5.610566 3.080388 3.329105 4.065250 37 H 2.444487 6.546534 8.100843 5.261258 6.108582 38 H 4.422122 8.058903 9.409078 7.195791 8.110521 39 H 6.774935 9.894749 11.146103 9.473111 10.414462 40 H 7.129969 9.165004 8.994854 9.036101 9.973192 41 H 4.922915 7.118218 6.701647 6.583918 7.509736 42 H 5.271674 6.514889 2.260431 3.356464 3.553945 43 H 4.716603 6.957900 3.798357 2.586872 2.717403 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184952 1.350394 0.000000 9 N 8.183097 6.614703 6.142378 0.000000 10 N 15.681844 14.229950 13.668316 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414438 12 C 1.322136 2.198688 1.341037 7.191075 14.596167 13 C 3.609404 2.432115 1.454893 4.900116 12.347546 14 C 4.488298 2.865586 2.438036 3.775601 11.377512 15 C 4.917363 3.695390 3.265291 3.602130 10.981526 16 C 5.557630 4.185583 4.194384 4.011377 11.117203 17 C 6.127690 5.116544 5.115262 4.810207 11.356401 18 C 6.369688 5.772568 5.471327 5.080426 11.223637 19 C 5.583364 5.244872 4.673861 5.042184 11.453399 20 C 4.690059 4.166781 3.464512 4.533733 11.497251 21 C 5.776243 4.323738 3.754440 2.409986 9.955401 22 C 7.085725 5.389736 5.042048 1.300423 8.874955 23 C 9.194647 7.251688 7.177700 2.308150 7.766238 24 C 9.302202 7.562101 7.249991 1.377837 6.863459 25 C 10.629247 8.974498 8.577360 2.459841 5.388400 26 C 11.808541 10.035748 9.744037 3.742490 4.831461 27 C 13.042847 11.337621 10.979410 4.880766 3.508986 28 C 13.214194 11.682652 11.180497 5.072720 2.596003 29 C 12.182185 10.795965 10.189901 4.225584 3.509299 30 C 10.854219 9.421501 8.848557 2.839410 4.832779 31 C 14.575592 13.091310 12.553163 6.477197 1.158006 32 H 2.151682 2.100880 3.128956 8.566372 16.170906 33 H 2.152952 3.226299 2.128886 7.333670 14.511303 34 H 5.897048 4.202817 4.476219 4.100139 11.196777 35 H 7.409047 6.856543 6.551599 5.490692 10.939745 36 H 6.017312 4.869795 4.028288 2.569642 9.721746 37 H 10.054403 8.029090 8.069633 3.351579 7.731211 38 H 11.850242 9.949180 9.792978 4.098184 5.634813 39 H 13.955177 12.178205 11.885020 5.846539 3.488491 40 H 12.501441 11.272622 10.566424 4.859351 3.489100 41 H 10.075213 8.793131 8.119297 2.464853 5.650922 42 H 3.931888 3.305289 2.070067 4.944821 12.131375 43 H 4.146470 2.795808 2.086339 5.124123 12.450954 11 12 13 14 15 11 C 0.000000 12 C 2.092956 0.000000 13 C 3.481600 2.537216 0.000000 14 C 4.059175 3.622693 1.516467 0.000000 15 C 4.633029 4.123444 2.682269 1.560292 0.000000 16 C 5.030245 5.058267 3.891180 2.586489 1.481838 17 C 5.725690 5.740912 4.981283 3.820165 2.454484 18 C 6.271952 5.857427 5.295033 4.365228 2.817960 19 C 5.713457 4.910233 4.480468 3.866192 2.422310 20 C 4.787963 3.853548 3.152909 2.665624 1.472110 21 C 5.473353 4.790307 2.596710 1.470019 1.577045 22 C 6.611659 6.175993 3.880860 2.616199 2.672096 23 C 8.507370 8.406267 6.081956 4.784120 4.869894 24 C 8.798344 8.378434 6.035646 4.829422 4.724492 25 C 10.197678 9.648453 7.314637 6.184700 5.966089 26 C 11.283469 10.872611 8.496834 7.330644 7.183702 27 C 12.575686 12.064502 9.701504 8.582111 8.362360 28 C 12.883262 12.165397 9.875663 8.846302 8.508251 29 C 11.955081 11.094465 8.888419 7.933225 7.519117 30 C 10.589731 9.789763 7.559219 6.561980 6.185642 31 C 14.282480 13.504279 11.238000 10.244408 9.870488 32 H 1.080344 3.137248 4.463871 4.874706 5.396158 33 H 3.152568 1.080367 2.872639 4.071141 4.444060 34 H 5.140148 5.498931 4.171110 2.766756 2.224461 35 H 7.335223 6.905198 6.325662 5.357359 3.799880 36 H 5.941490 4.880454 2.758628 2.181822 2.210451 37 H 9.280149 9.329277 7.023666 5.723072 5.842962 38 H 11.212130 10.988974 8.597722 7.384331 7.353501 39 H 13.429296 13.006029 10.618787 9.477095 9.300791 40 H 12.384490 11.373723 9.273005 8.416195 7.922973 41 H 9.912769 8.976095 6.844049 5.936537 5.481805 42 H 4.144964 2.665416 1.087058 2.177442 2.910831 43 H 3.901376 3.166790 1.093345 2.117371 3.552327 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453305 0.000000 19 C 2.757724 2.368350 1.345726 0.000000 20 C 2.442594 2.734030 2.358888 1.332417 0.000000 21 C 2.635823 3.734208 4.061912 3.636026 2.650332 22 C 3.089261 4.138375 4.658966 4.589434 3.875582 23 C 4.716440 5.575392 6.319407 6.622357 6.135453 24 C 4.823238 5.569163 6.005656 6.185534 5.771771 25 C 6.079809 6.651019 6.899509 7.103579 6.838610 26 C 7.148123 7.703245 8.065706 8.383465 8.141285 27 C 8.356120 8.808180 9.037577 9.355331 9.204767 28 C 8.637588 8.994353 8.998040 9.221608 9.153055 29 C 7.788426 8.122781 7.979256 8.084528 8.025713 30 C 6.477205 6.911448 6.863798 6.943223 6.785768 31 C 10.003825 10.288840 10.209276 10.437074 10.436863 32 H 5.549852 6.165098 6.837458 6.435458 5.622531 33 H 5.552741 6.155586 6.029448 4.912333 3.901230 34 H 1.082984 2.110059 3.400789 3.840443 3.432870 35 H 3.303889 2.190826 1.088550 2.162299 3.331272 36 H 3.477962 4.390091 4.380182 3.704262 2.727361 37 H 5.537899 6.339852 7.173464 7.582873 7.140238 38 H 7.195820 7.822181 8.368247 8.753463 8.450769 39 H 9.216389 9.667357 9.968906 10.346878 10.198990 40 H 8.288063 8.536902 8.212890 8.232742 8.247375 41 H 5.933080 6.346030 6.148464 6.087929 5.927101 42 H 4.315277 5.254616 5.273156 4.257591 2.956520 43 H 4.670780 5.865174 6.283225 5.523016 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477791 0.000000 23 C 3.889510 2.424044 0.000000 24 C 3.613728 2.216875 1.368185 0.000000 25 C 4.865749 3.587728 2.539725 1.475189 0.000000 26 C 6.100117 4.722891 3.020649 2.507199 1.401371 27 C 7.285090 5.974885 4.404463 3.778445 2.422091 28 C 7.450743 6.306169 5.207418 4.267475 2.792398 29 C 6.488813 5.518154 4.955107 3.765077 2.422232 30 C 5.126964 4.131832 3.774135 2.485890 1.400731 31 C 8.831632 7.726846 6.621239 5.705459 4.230394 32 H 6.299066 7.326566 9.052281 9.464429 10.893420 33 H 5.004819 6.456623 8.791218 8.601159 9.775350 34 H 2.959513 3.056500 4.259520 4.668597 6.013111 35 H 4.878542 5.282711 6.697713 6.297082 7.005719 36 H 1.085498 2.132423 4.487386 3.914011 4.948104 37 H 4.931585 3.482928 1.080121 2.212843 2.945404 38 H 6.296679 4.842536 2.719402 2.734981 2.162686 39 H 8.230258 6.869664 5.065784 4.654204 3.406304 40 H 6.950393 6.155809 5.898610 4.635086 3.406621 41 H 4.470043 3.733613 4.042135 2.677023 2.147234 42 H 2.751397 4.143565 6.477293 6.201097 7.347414 43 H 3.086802 4.116125 6.092348 6.138927 7.417099 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400205 0.000000 29 C 2.790502 2.428047 1.399004 0.000000 30 C 2.415986 2.790832 2.407758 1.386858 0.000000 31 C 3.721648 2.455563 1.437997 2.455528 3.722667 32 H 11.916716 13.236436 13.617336 12.743357 11.368041 33 H 11.057311 12.179704 12.161491 11.017297 9.768061 34 H 6.935225 8.214539 8.668411 7.962489 6.634619 35 H 8.116943 8.972674 8.855320 7.858399 6.870138 36 H 6.270256 7.334712 7.315587 6.227758 4.936395 37 H 2.909424 4.244472 5.283013 5.313750 4.315815 38 H 1.084509 2.132989 3.385668 3.874936 3.404066 39 H 2.148970 1.084067 2.156795 3.408775 3.874875 40 H 3.874706 3.408939 2.155564 1.084227 2.150310 41 H 3.394408 3.874163 3.393576 2.147392 1.083391 42 H 8.611574 9.726721 9.747606 8.659225 7.390352 43 H 8.515293 9.731420 9.979191 9.069417 7.753324 31 32 33 34 35 31 C 0.000000 32 H 15.030036 0.000000 33 H 13.451948 4.168720 0.000000 34 H 10.064689 5.530142 6.128811 0.000000 35 H 9.980350 7.868291 7.020395 4.186044 0.000000 36 H 8.634857 6.864908 4.859353 3.970503 5.126496 37 H 6.625240 9.746598 9.768475 4.953100 7.493762 38 H 4.586471 11.771424 11.271226 6.822111 8.480889 39 H 2.674092 14.050129 13.159942 8.994078 9.885141 40 H 2.674128 13.217782 11.199075 8.582451 8.028905 41 H 4.600059 10.739643 8.883689 6.241590 6.196598 42 H 11.056247 5.194191 2.568065 4.799456 6.245792 43 H 11.341518 4.809053 3.515644 4.756485 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.622013 2.243471 0.000000 39 H 8.335047 4.695116 2.459676 0.000000 40 H 6.548269 6.336512 4.959112 4.301785 0.000000 41 H 4.130390 4.790745 4.296395 4.958220 2.482534 42 H 2.486079 7.483301 8.843420 10.695968 8.924196 43 H 3.240736 6.969145 8.548183 10.602421 9.506612 41 42 43 41 H 0.000000 42 H 6.570493 0.000000 43 H 7.122563 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276208 0.0637679 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2477891092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000057 0.000028 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2662 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2495. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3220 1100. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000766 -0.000000630 -0.000000556 2 9 0.000000975 0.000002272 0.000000246 3 9 0.000000885 0.000001715 0.000000793 4 8 0.000000441 0.000000616 -0.000002015 5 1 -0.000000060 0.000001880 0.000000452 6 7 0.000000814 0.000003415 -0.000000079 7 7 -0.000000041 0.000001695 -0.000001296 8 7 0.000000191 0.000002628 0.000000520 9 7 0.000000260 -0.000000182 -0.000000132 10 7 -0.000000335 -0.000003169 0.000001815 11 6 0.000000320 0.000002581 -0.000000356 12 6 0.000000035 0.000001429 -0.000002061 13 6 0.000001160 0.000001106 -0.000000349 14 6 -0.000001694 -0.000000964 0.000000970 15 6 0.000001948 0.000002122 -0.000000788 16 6 0.000000602 0.000001518 0.000000161 17 6 -0.000001569 -0.000000449 0.000000039 18 6 0.000000220 0.000002580 0.000001234 19 6 0.000001112 0.000001910 0.000001049 20 6 -0.000002188 -0.000000847 0.000001504 21 6 0.000000562 0.000000713 -0.000000968 22 6 0.000000100 0.000000469 -0.000000212 23 6 -0.000000133 -0.000001870 -0.000001288 24 6 -0.000000391 -0.000001316 0.000000040 25 6 -0.000000190 -0.000002173 -0.000000552 26 6 -0.000000590 -0.000002934 -0.000000188 27 6 -0.000000629 -0.000003708 -0.000000028 28 6 -0.000000110 -0.000001883 0.000001094 29 6 0.000000449 -0.000001841 -0.000000202 30 6 0.000000182 -0.000000448 0.000001291 31 6 0.000000064 -0.000004802 -0.000001523 32 1 -0.000000036 0.000002975 -0.000000337 33 1 0.000000067 0.000001433 0.000001125 34 1 0.000000110 0.000001354 -0.000000562 35 1 -0.000000210 0.000000689 0.000001090 36 1 -0.000000254 -0.000000359 0.000000723 37 1 -0.000000049 -0.000000703 -0.000001242 38 1 -0.000000197 -0.000001556 -0.000000787 39 1 -0.000000172 -0.000003016 -0.000000763 40 1 -0.000000098 -0.000002540 0.000001090 41 1 -0.000000237 -0.000001612 0.000000996 42 1 0.000000066 0.000000691 0.000000514 43 1 -0.000000613 0.000001210 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004802 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001523 RMS 0.000000403 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 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 DE= 1.46D-10 DEPred=-9.69D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 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 --- 0.00060 0.00181 0.00337 0.00453 0.00648 Eigenvalues --- 0.00853 0.01162 0.01496 0.01575 0.01743 Eigenvalues --- 0.01822 0.01893 0.01918 0.01993 0.02049 Eigenvalues --- 0.02091 0.02113 0.02124 0.02148 0.02176 Eigenvalues --- 0.02198 0.02206 0.02228 0.02252 0.02351 Eigenvalues --- 0.02483 0.02538 0.02572 0.02654 0.02737 Eigenvalues --- 0.02980 0.03222 0.04216 0.05245 0.05710 Eigenvalues --- 0.05763 0.05981 0.06661 0.06754 0.07386 Eigenvalues --- 0.07734 0.07892 0.09079 0.10217 0.12076 Eigenvalues --- 0.12934 0.13602 0.14432 0.14654 0.15852 Eigenvalues --- 0.15977 0.16001 0.16022 0.16044 0.16063 Eigenvalues --- 0.16174 0.17100 0.18214 0.20238 0.20574 Eigenvalues --- 0.21920 0.22094 0.22789 0.22876 0.23362 Eigenvalues --- 0.23718 0.24052 0.24272 0.24560 0.24805 Eigenvalues --- 0.25330 0.25906 0.26526 0.27109 0.28115 Eigenvalues --- 0.29071 0.29769 0.30517 0.31990 0.32685 Eigenvalues --- 0.33216 0.33497 0.34243 0.34649 0.34925 Eigenvalues --- 0.35048 0.35210 0.35296 0.35398 0.35426 Eigenvalues --- 0.35446 0.35496 0.35592 0.35778 0.35938 Eigenvalues --- 0.36224 0.36423 0.38811 0.39873 0.42278 Eigenvalues --- 0.42615 0.45024 0.45752 0.45912 0.46506 Eigenvalues --- 0.46615 0.47414 0.47700 0.49188 0.50467 Eigenvalues --- 0.51219 0.51670 0.51999 0.52362 0.54113 Eigenvalues --- 0.54308 0.55385 0.56496 0.59156 0.60869 Eigenvalues --- 0.63846 0.67613 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.30817891D-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= 5.95470392D-04 Quartic linear search produced a step of -0.77324. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 -0.00000 0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18831 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00001 -0.00000 -0.00001 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51791 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64600 0.00000 0.00000 -0.00000 0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00001 1.87030 A3 1.79475 -0.00000 -0.00000 0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91210 -0.00000 -0.00000 0.00000 -0.00000 1.91209 A6 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A7 2.27366 0.00000 0.00000 -0.00000 0.00000 2.27367 A8 1.94953 0.00000 -0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14200 -0.00000 -0.00001 -0.00000 -0.00001 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A16 1.88805 -0.00000 0.00000 -0.00000 0.00000 1.88805 A17 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 0.00000 0.00000 0.00000 1.97943 A22 2.00622 0.00000 0.00000 0.00000 0.00001 2.00622 A23 2.00184 0.00000 0.00000 0.00000 0.00001 2.00184 A24 2.11755 -0.00000 -0.00001 -0.00000 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0.00002 -0.04033 D40 -2.56039 0.00000 0.00000 0.00000 0.00000 -2.56039 D41 2.45139 -0.00000 0.00001 0.00000 0.00001 2.45141 D42 -0.06865 0.00000 -0.00000 0.00000 0.00000 -0.06865 D43 0.07408 -0.00000 -0.00001 -0.00000 -0.00001 0.07407 D44 2.66883 -0.00000 -0.00001 -0.00000 -0.00001 2.66882 D45 -2.39644 0.00000 -0.00002 -0.00000 -0.00002 -2.39646 D46 0.19832 -0.00000 -0.00001 -0.00001 -0.00002 0.19830 D47 -2.87198 -0.00000 -0.00001 0.00000 -0.00001 -2.87199 D48 0.28458 -0.00000 -0.00001 0.00000 -0.00001 0.28457 D49 -0.28301 0.00000 0.00000 0.00000 0.00000 -0.28301 D50 2.87354 0.00000 0.00001 0.00000 0.00001 2.87355 D51 2.29677 0.00000 -0.00001 0.00000 -0.00001 2.29676 D52 -0.82986 -0.00000 -0.00000 0.00000 -0.00000 -0.82987 D53 0.06575 -0.00000 0.00000 -0.00000 0.00000 0.06575 D54 3.06844 0.00000 0.00001 -0.00000 0.00001 3.06845 D55 -2.48076 -0.00000 -0.00001 -0.00000 -0.00001 -2.48077 D56 0.52193 0.00000 0.00000 -0.00000 0.00000 0.52193 D57 1.23356 0.00000 0.00001 -0.00000 0.00001 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D94 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D96 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13205 0.00000 0.00000 0.00000 0.00000 3.13206 D100 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 -0.00000 0.00000 0.00000 3.13720 D104 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.094133D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636874 5.304897 7.292618 2 9 0 -1.112325 7.928929 3.839606 3 9 0 3.889894 9.619469 3.879519 4 8 0 3.111905 5.625453 4.902900 5 1 0 3.255979 5.387752 3.965295 6 7 0 5.261683 7.451507 0.951923 7 7 0 4.353228 6.048891 2.459978 8 7 0 4.952817 7.085681 3.083776 9 7 0 2.052634 7.543065 8.479015 10 7 0 -0.385675 9.409297 15.450030 11 6 0 4.561691 6.314311 1.182962 12 6 0 5.485930 7.911091 2.171159 13 6 0 4.938229 7.172790 4.535987 14 6 0 3.537406 6.927709 5.062589 15 6 0 2.418956 8.006992 4.925727 16 6 0 1.062353 7.512969 4.591944 17 6 0 0.117052 8.365565 4.152968 18 6 0 0.347508 9.796694 4.257166 19 6 0 1.635682 10.182257 4.203017 20 6 0 2.660487 9.346054 4.363879 21 6 0 3.072413 7.578967 6.295714 22 6 0 2.291745 6.919479 7.363189 23 6 0 1.000745 5.525868 8.868901 24 6 0 1.320343 6.766164 9.349999 25 6 0 0.952470 7.318228 10.667601 26 6 0 0.308945 6.531144 11.632080 27 6 0 -0.038563 7.064129 12.863009 28 6 0 0.260187 8.402496 13.146025 29 6 0 0.906680 9.198287 12.194197 30 6 0 1.248491 8.654638 10.964977 31 6 0 -0.097591 8.960168 14.422280 32 1 0 4.195799 5.665613 0.400366 33 1 0 6.012048 8.815991 2.438645 34 1 0 0.832087 6.462163 4.716998 35 1 0 -0.482309 10.433346 4.558861 36 1 0 3.700051 8.372163 6.689689 37 1 0 0.433082 4.738999 9.343513 38 1 0 0.080471 5.490878 11.427618 39 1 0 -0.536008 6.451616 13.606364 40 1 0 1.135969 10.233579 12.420351 41 1 0 1.748718 9.261440 10.219793 42 1 0 5.324474 8.148091 4.821113 43 1 0 5.582444 6.391179 4.947659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134874 0.000000 3 F 5.944819 5.280314 0.000000 4 O 2.826522 4.927546 4.195799 0.000000 5 H 3.701276 5.055240 4.279794 0.977938 0.000000 6 N 7.612594 7.013888 3.892645 4.854506 4.166815 7 N 5.593436 5.942237 3.870246 2.772733 1.976624 8 N 5.646328 6.169951 2.860611 2.971604 2.557205 9 N 2.567058 5.629384 5.370506 4.193791 5.144616 10 N 9.353083 11.726954 12.336992 11.738504 12.701716 11 C 6.848458 6.469869 4.318195 4.051462 3.210105 12 C 6.916417 6.805954 2.895580 4.280484 3.815606 13 C 4.689029 6.137255 2.741568 2.421639 2.518336 14 C 3.349414 4.911021 2.961330 1.379283 1.911733 15 C 3.676295 3.695362 2.420390 2.480408 2.912637 16 C 3.535435 2.338431 3.597204 2.803582 3.117888 17 C 4.640577 1.341720 3.985146 4.127924 4.330757 18 C 5.572493 2.407077 3.566864 5.045603 5.289911 19 C 5.773584 3.572268 2.345816 4.840819 5.066473 20 C 5.094727 4.064138 1.349371 3.786448 4.022640 21 C 2.868098 4.864871 3.266484 2.399522 3.204056 22 C 1.743763 5.002231 4.688281 2.898308 3.849886 23 C 1.714104 5.961004 7.070974 4.494004 5.399120 24 C 2.543286 6.134682 6.683568 4.928245 5.885723 25 C 3.989037 7.159459 7.746110 6.384389 7.345325 26 C 4.700851 8.043411 9.080921 7.345660 8.292885 27 C 6.077107 9.128123 10.132404 8.680931 9.635017 28 C 6.764078 9.418996 10.026162 9.153872 10.116781 29 C 6.302153 8.688316 8.843688 8.413748 9.367721 30 C 4.985761 7.541287 7.623097 7.028303 7.981108 31 C 8.197648 10.681111 11.290904 10.584884 11.548035 32 H 7.360799 6.717674 5.275515 4.631334 3.697187 33 H 7.418288 7.314798 2.687980 4.966177 4.656115 34 H 2.936114 2.588814 4.474386 2.435613 2.755842 35 H 6.185900 2.680738 4.498895 6.012701 6.307546 36 H 3.745443 5.610561 3.080400 3.329105 4.065246 37 H 2.444488 6.546520 8.100849 5.261267 6.108588 38 H 4.422126 8.058832 9.409078 7.195807 8.110533 39 H 6.774936 9.894653 11.146093 9.473125 10.414470 40 H 7.129968 9.164902 8.994834 9.036106 9.973187 41 H 4.922915 7.118141 6.701633 6.583922 7.509729 42 H 5.271668 6.514888 2.260436 3.356464 3.553951 43 H 4.716606 6.957901 3.798355 2.586871 2.717416 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183122 6.614688 6.142382 0.000000 10 N 15.681858 14.229933 13.668318 7.617298 0.000000 11 C 1.355205 1.320861 2.088321 7.812656 15.414429 12 C 1.322135 2.198687 1.341038 7.191106 14.596191 13 C 3.609407 2.432117 1.454894 4.900126 12.347561 14 C 4.488326 2.865567 2.438041 3.775603 11.377512 15 C 4.917395 3.695333 3.265279 3.602121 10.981501 16 C 5.557688 4.185530 4.194383 4.011344 11.117144 17 C 6.127758 5.116482 5.115261 4.810163 11.356308 18 C 6.369744 5.772496 5.471317 5.080384 11.223539 19 C 5.583412 5.244803 4.673850 5.042156 11.453325 20 C 4.690093 4.166713 3.464495 4.533717 11.497210 21 C 5.776266 4.323713 3.754437 2.409987 9.955399 22 C 7.085754 5.389724 5.042053 1.300423 8.874951 23 C 9.194683 7.251688 7.177712 2.308152 7.766237 24 C 9.302232 7.562094 7.250000 1.377838 6.863456 25 C 10.629274 8.974489 8.577369 2.459842 5.388397 26 C 11.808574 10.035748 9.744052 3.742493 4.831460 27 C 13.042876 11.337618 10.979423 4.880767 3.508985 28 C 13.214214 11.682639 11.180502 5.072719 2.596001 29 C 12.182200 10.795944 10.189901 4.225582 3.509296 30 C 10.854237 9.421482 8.848558 2.839410 4.832775 31 C 14.575609 13.091295 12.553166 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170883 33 H 2.152953 3.226296 2.128883 7.333714 14.511341 34 H 5.897110 4.202781 4.476226 4.100104 11.196719 35 H 7.409103 6.856470 6.551590 5.490653 10.939633 36 H 6.017330 4.869773 4.028283 2.569644 9.721748 37 H 10.054444 8.029098 8.069648 3.351580 7.731209 38 H 11.850282 9.949191 9.793000 4.098190 5.634811 39 H 13.955209 12.178208 11.885036 5.846541 3.488492 40 H 12.501451 11.272596 10.566420 4.859349 3.489097 41 H 10.075226 8.793104 8.119292 2.464850 5.650918 42 H 3.931895 3.305287 2.070069 4.944819 12.131377 43 H 4.146454 2.795835 2.086341 5.124147 12.450995 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622727 1.516470 0.000000 15 C 4.633009 4.123490 2.682262 1.560293 0.000000 16 C 5.030239 5.058333 3.891178 2.586488 1.481837 17 C 5.725679 5.740990 4.981282 3.820166 2.454485 18 C 6.271927 5.857500 5.295029 4.365230 2.817961 19 C 5.713429 4.910301 4.480467 3.866200 2.422314 20 C 4.787930 3.853604 3.152905 2.665628 1.472106 21 C 5.473349 4.790337 2.596708 1.470018 1.577046 22 C 6.611664 6.176026 3.880866 2.616200 2.672095 23 C 8.507387 8.406302 6.081963 4.784121 4.869899 24 C 8.798352 8.378467 6.035657 4.829425 4.724488 25 C 10.197682 9.648486 7.314651 6.184704 5.966079 26 C 11.283481 10.872647 8.496853 7.330650 7.183692 27 C 12.575694 12.064536 9.701524 8.582116 8.362346 28 C 12.883258 12.165425 9.875678 8.846304 8.508232 29 C 11.955071 11.094489 8.888431 7.933226 7.519096 30 C 10.589724 9.789790 7.559230 6.561981 6.185626 31 C 14.282472 13.504304 11.238015 10.244408 9.870464 32 H 1.080344 3.137247 4.463871 4.874699 5.396121 33 H 3.152567 1.080367 2.872637 4.071185 4.444139 34 H 5.140158 5.498995 4.171110 2.766752 2.224459 35 H 7.335195 6.905271 6.325661 5.357363 3.799885 36 H 5.941483 4.880478 2.758625 2.181824 2.210456 37 H 9.280173 9.329314 7.023674 5.723075 5.842970 38 H 11.212152 10.989015 8.597745 7.384340 7.353497 39 H 13.429308 13.006065 10.618809 9.477102 9.300777 40 H 12.384472 11.373744 9.273015 8.416195 7.922950 41 H 9.912755 8.976118 6.844055 5.936536 5.481787 42 H 4.144965 2.665426 1.087058 2.177442 2.910822 43 H 3.901383 3.166764 1.093344 2.117370 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368357 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635816 3.734201 4.061908 3.636027 2.650333 22 C 3.089245 4.138355 4.658949 4.589426 3.875577 23 C 4.716432 5.575376 6.319396 6.622354 6.135453 24 C 4.823211 5.569123 6.005619 6.185511 5.771759 25 C 6.079771 6.650962 6.899453 7.103540 6.838590 26 C 7.148085 7.703184 8.065646 8.383426 8.141265 27 C 8.356075 8.808108 9.037505 9.355280 9.204741 28 C 8.637536 8.994272 8.997957 9.221547 9.153023 29 C 7.788375 8.122703 7.979174 8.084466 8.025680 30 C 6.477160 6.911381 6.863730 6.943172 6.785741 31 C 10.003767 10.288751 10.209183 10.437004 10.436825 32 H 5.549822 6.165058 6.837403 6.435404 5.622478 33 H 5.552841 6.155711 6.029578 4.912461 3.901340 34 H 1.082984 2.110058 3.400789 3.840448 3.432865 35 H 3.303889 2.190822 1.088551 2.162303 3.331275 36 H 3.477959 4.390089 4.380182 3.704267 2.727370 37 H 5.537896 6.339843 7.173459 7.582875 7.140240 38 H 7.195789 7.822129 8.368198 8.753432 8.450755 39 H 9.216344 9.667284 9.968834 10.346828 10.198964 40 H 8.288010 8.536820 8.212803 8.232674 8.247339 41 H 5.933037 6.345967 6.148398 6.087879 5.927074 42 H 4.315272 5.254613 5.273150 4.257588 2.956519 43 H 4.670778 5.865173 6.283221 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865751 3.587729 2.539726 1.475189 0.000000 26 C 6.100121 4.722893 3.020650 2.507200 1.401372 27 C 7.285093 5.974887 4.404464 3.778445 2.422092 28 C 7.450743 6.306168 5.207419 4.267474 2.792396 29 C 6.488813 5.518152 4.955108 3.765077 2.422233 30 C 5.126965 4.131831 3.774137 2.485891 1.400733 31 C 8.831631 7.726843 6.621237 5.705456 4.230391 32 H 6.299052 7.326562 9.052291 9.464427 10.893413 33 H 5.004864 6.456667 8.791260 8.601203 9.775395 34 H 2.959502 3.056479 4.259505 4.668565 6.013070 35 H 4.878543 5.282698 6.697704 6.297046 7.005659 36 H 1.085497 2.132421 4.487383 3.914012 4.948107 37 H 4.931588 3.482930 1.080121 2.212842 2.945402 38 H 6.296687 4.842542 2.719405 2.734984 2.162687 39 H 8.230262 6.869666 5.065785 4.654205 3.406304 40 H 6.950392 6.155807 5.898612 4.635086 3.406622 41 H 4.470042 3.733610 4.042137 2.677023 2.147235 42 H 2.751387 4.143559 6.477289 6.201096 7.347416 43 H 3.086803 4.116138 6.092362 6.138951 7.417131 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916718 13.236432 13.617320 12.743333 11.368021 33 H 11.057357 12.179749 12.161533 11.017337 9.768103 34 H 6.935184 8.214492 8.668359 7.962439 6.634574 35 H 8.116877 8.972592 8.855227 7.858308 6.870065 36 H 6.270261 7.334716 7.315590 6.227761 4.936398 37 H 2.909421 4.244470 5.283011 5.313750 4.315815 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611580 9.726728 9.747609 8.659225 7.390351 43 H 8.515331 9.731462 9.979230 9.069451 7.753355 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064632 5.530132 6.128899 0.000000 35 H 9.980245 7.868231 7.020529 4.186042 0.000000 36 H 8.634859 6.864893 4.859392 3.970494 5.126504 37 H 6.625236 9.746616 9.768517 4.953093 7.493759 38 H 4.586467 11.771437 11.271274 6.822077 8.480833 39 H 2.674091 14.050131 13.159987 8.994032 9.885058 40 H 2.674128 13.217750 11.199114 8.582399 8.028808 41 H 4.600057 10.739614 8.883730 6.241547 6.196531 42 H 11.056250 5.194190 2.568074 4.799451 6.245790 43 H 11.341559 4.809065 3.515597 4.756484 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622018 2.243468 0.000000 39 H 8.335052 4.695114 2.459675 0.000000 40 H 6.548273 6.336512 4.959113 4.301787 0.000000 41 H 4.130393 4.790745 4.296397 4.958220 2.482534 42 H 2.486068 7.483296 8.843430 10.695976 8.924195 43 H 3.240736 6.969158 8.548223 10.602466 9.506646 41 42 43 41 H 0.000000 42 H 6.570488 0.000000 43 H 7.122587 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276220 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481710345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000039 0.000026 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000054 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1222 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000175 -0.000000329 -0.000001137 2 9 -0.000000039 0.000001495 0.000000052 3 9 -0.000000127 0.000001222 0.000001104 4 8 -0.000000173 0.000000825 -0.000001024 5 1 0.000000042 0.000001335 -0.000000954 6 7 0.000000035 0.000002672 -0.000000266 7 7 0.000000321 0.000001973 -0.000000493 8 7 0.000000275 0.000001321 -0.000000165 9 7 -0.000000228 -0.000000802 0.000000264 10 7 -0.000000211 -0.000003795 0.000000779 11 6 0.000000203 0.000002689 -0.000000506 12 6 -0.000000178 0.000002108 0.000000405 13 6 -0.000000054 0.000000972 -0.000000150 14 6 0.000000387 0.000001250 -0.000000325 15 6 -0.000000371 0.000000700 0.000000431 16 6 0.000000183 0.000001051 -0.000000076 17 6 0.000000340 0.000001294 0.000000188 18 6 0.000000078 0.000001575 0.000000974 19 6 0.000000159 0.000000991 0.000001146 20 6 0.000000672 0.000001416 0.000000616 21 6 0.000000050 0.000000279 0.000000071 22 6 0.000000023 -0.000000335 -0.000000264 23 6 -0.000000054 -0.000000662 -0.000000863 24 6 -0.000000045 -0.000000929 -0.000000448 25 6 -0.000000058 -0.000001678 -0.000000208 26 6 -0.000000125 -0.000002002 -0.000000723 27 6 -0.000000261 -0.000002978 -0.000000392 28 6 -0.000000134 -0.000002750 0.000000231 29 6 0.000000035 -0.000002269 0.000000551 30 6 -0.000000055 -0.000002054 0.000000367 31 6 -0.000000239 -0.000003298 0.000000896 32 1 0.000000141 0.000002911 -0.000000824 33 1 0.000000193 0.000001937 0.000000650 34 1 -0.000000001 0.000001075 -0.000000592 35 1 0.000000183 0.000001193 0.000001332 36 1 -0.000000049 0.000000135 0.000000344 37 1 -0.000000163 -0.000001041 -0.000001356 38 1 -0.000000264 -0.000001987 -0.000001054 39 1 -0.000000309 -0.000002974 -0.000000580 40 1 -0.000000024 -0.000002474 0.000001238 41 1 -0.000000035 -0.000001556 0.000000845 42 1 0.000000133 0.000000766 0.000000329 43 1 -0.000000081 0.000000728 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003795 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 0.000000381 RMS 0.000000103 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 107 DE= -1.32D-10 DEPred=-1.09D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00000 0.00101 0.00177 0.00458 0.00751 Eigenvalues --- 0.00863 0.01248 0.01488 0.01587 0.01686 Eigenvalues --- 0.01822 0.01866 0.01906 0.02012 0.02041 Eigenvalues --- 0.02091 0.02129 0.02146 0.02163 0.02174 Eigenvalues --- 0.02202 0.02207 0.02218 0.02263 0.02354 Eigenvalues --- 0.02434 0.02505 0.02552 0.02662 0.02731 Eigenvalues --- 0.02948 0.03483 0.04419 0.05035 0.05659 Eigenvalues --- 0.05769 0.06028 0.06605 0.06769 0.07210 Eigenvalues --- 0.07553 0.08050 0.09060 0.10676 0.12242 Eigenvalues --- 0.12729 0.13260 0.14495 0.14760 0.15840 Eigenvalues --- 0.15962 0.16007 0.16015 0.16052 0.16143 Eigenvalues --- 0.16208 0.17256 0.18236 0.20155 0.20555 Eigenvalues --- 0.21641 0.21993 0.22735 0.23155 0.23748 Eigenvalues --- 0.23870 0.24245 0.24455 0.24873 0.25243 Eigenvalues --- 0.25434 0.26084 0.26787 0.28576 0.28880 Eigenvalues --- 0.29689 0.30122 0.31843 0.32197 0.33160 Eigenvalues --- 0.33200 0.33682 0.34413 0.34619 0.34948 Eigenvalues --- 0.35118 0.35318 0.35321 0.35334 0.35423 Eigenvalues --- 0.35518 0.35558 0.35625 0.35940 0.36077 Eigenvalues --- 0.36215 0.37202 0.38527 0.40381 0.42475 Eigenvalues --- 0.42696 0.45622 0.45817 0.46098 0.46285 Eigenvalues --- 0.47149 0.47514 0.48460 0.49432 0.51341 Eigenvalues --- 0.51654 0.51800 0.52884 0.53787 0.54715 Eigenvalues --- 0.55893 0.56047 0.58853 0.60173 0.61785 Eigenvalues --- 0.66110 0.69805 1.31026 Eigenvalue 1 is 3.61D-07 Eigenvector: D88 D87 D86 D85 D24 1 -0.41164 -0.40704 -0.38407 -0.37947 0.18991 D25 D23 D19 D75 D76 1 0.18631 0.17918 -0.16541 -0.15118 -0.14608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.83646749D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.19199. Iteration 1 RMS(Cart)= 0.00082507 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00001 -0.00001 3.23918 R3 2.53548 0.00000 0.00000 -0.00002 -0.00002 2.53547 R4 2.54994 -0.00000 -0.00000 0.00002 0.00002 2.54996 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60647 0.00000 0.00000 -0.00004 -0.00004 2.60643 R7 2.56097 -0.00000 -0.00000 0.00001 0.00001 2.56098 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00001 0.00001 2.55189 R10 2.49607 0.00000 0.00000 -0.00001 -0.00001 2.49605 R11 2.53419 0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 -0.00001 -0.00001 2.74934 R13 2.45744 0.00000 0.00000 -0.00002 -0.00002 2.45742 R14 2.60374 -0.00000 -0.00000 0.00003 0.00003 2.60377 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00001 0.00001 2.86572 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00001 -0.00001 2.06611 R21 2.94853 -0.00000 -0.00000 0.00005 0.00005 2.94858 R22 2.77793 0.00000 0.00000 -0.00002 -0.00002 2.77791 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80026 R24 2.78188 0.00000 0.00000 -0.00002 -0.00002 2.78185 R25 2.98019 0.00000 -0.00000 -0.00003 -0.00003 2.98016 R26 2.54462 0.00000 -0.00000 0.00001 0.00001 2.54463 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 -0.00002 -0.00002 2.74633 R29 2.54306 -0.00000 -0.00000 0.00002 0.00002 2.54308 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05707 R31 2.51791 -0.00000 -0.00000 0.00002 0.00002 2.51792 R32 2.79262 0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00001 0.00001 2.58551 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00001 0.00001 2.78772 R37 2.64821 -0.00000 -0.00000 0.00001 0.00001 2.64822 R38 2.64700 -0.00000 -0.00000 0.00003 0.00003 2.64703 R39 2.61850 0.00000 0.00000 -0.00001 -0.00001 2.61849 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 -0.00002 -0.00002 2.71739 R45 2.62078 0.00000 0.00000 -0.00002 -0.00002 2.62076 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00002 0.00002 1.55361 A2 1.87030 -0.00000 0.00000 0.00001 0.00001 1.87031 A3 1.79475 -0.00000 0.00000 0.00003 0.00003 1.79478 A4 1.79492 0.00000 -0.00000 0.00002 0.00002 1.79494 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 -0.00000 -0.00002 -0.00002 2.09739 A7 2.27367 0.00000 -0.00000 0.00002 0.00002 2.27369 A8 1.94953 0.00000 -0.00000 0.00001 0.00001 1.94954 A9 1.99870 0.00000 -0.00000 -0.00004 -0.00004 1.99866 A10 2.15952 -0.00000 -0.00000 0.00001 0.00001 2.15953 A11 2.12497 -0.00000 0.00000 0.00002 0.00002 2.12499 A12 1.92430 0.00000 -0.00000 -0.00002 -0.00002 1.92428 A13 2.21688 -0.00000 -0.00000 0.00003 0.00003 2.21691 A14 2.14199 -0.00000 0.00000 -0.00001 -0.00001 2.14198 A15 1.92431 -0.00000 -0.00000 -0.00003 -0.00003 1.92428 A16 1.88805 0.00000 -0.00000 0.00001 0.00001 1.88807 A17 1.90405 0.00000 -0.00000 0.00001 0.00001 1.90406 A18 1.96290 -0.00000 0.00000 -0.00001 -0.00001 1.96288 A19 1.87339 0.00000 0.00000 0.00002 0.00002 1.87341 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97943 0.00000 -0.00000 0.00005 0.00005 1.97947 A22 2.00622 -0.00000 -0.00000 0.00002 0.00002 2.00625 A23 2.00184 -0.00000 -0.00000 0.00005 0.00005 2.00190 A24 2.11754 -0.00000 0.00000 -0.00009 -0.00009 2.11745 A25 2.10818 0.00000 0.00000 -0.00005 -0.00004 2.10814 A26 2.03240 0.00000 0.00000 -0.00005 -0.00005 2.03236 A27 2.14727 -0.00000 -0.00000 0.00004 0.00004 2.14731 A28 1.94711 0.00000 0.00000 -0.00001 -0.00001 1.94710 A29 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07657 A30 2.10650 -0.00000 -0.00000 0.00007 0.00007 2.10657 A31 2.10021 -0.00000 -0.00000 0.00002 0.00002 2.10023 A32 2.08532 0.00000 0.00000 -0.00001 -0.00001 2.08532 A33 2.09756 -0.00000 0.00000 -0.00001 -0.00001 2.09754 A34 2.10984 -0.00000 -0.00000 0.00002 0.00002 2.10986 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00001 -0.00001 2.08151 A37 2.01645 -0.00000 -0.00000 0.00005 0.00005 2.01649 A38 2.06568 0.00000 0.00000 -0.00003 -0.00002 2.06565 A39 2.18132 0.00000 -0.00000 -0.00000 -0.00000 2.18132 A40 2.15504 0.00000 0.00000 -0.00007 -0.00006 2.15498 A41 2.06099 0.00000 0.00000 -0.00001 -0.00001 2.06098 A42 2.12970 0.00000 0.00000 -0.00004 -0.00004 2.12965 A43 2.08375 -0.00000 -0.00000 0.00007 0.00007 2.08381 A44 2.18380 0.00000 -0.00000 -0.00003 -0.00003 2.18378 A45 2.03229 -0.00000 -0.00000 0.00001 0.00001 2.03230 A46 2.12908 -0.00000 0.00000 0.00004 0.00004 2.12912 A47 1.93537 -0.00000 -0.00000 0.00004 0.00004 1.93541 A48 1.94913 -0.00000 0.00000 -0.00004 -0.00004 1.94909 A49 1.99289 -0.00000 0.00000 -0.00002 -0.00002 1.99288 A50 2.19243 0.00000 0.00000 -0.00002 -0.00002 2.19241 A51 2.09780 -0.00000 -0.00000 0.00004 0.00004 2.09783 A52 1.93214 0.00000 -0.00000 -0.00002 -0.00002 1.93212 A53 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A54 2.25063 -0.00000 0.00000 0.00002 0.00002 2.25065 A55 1.99656 0.00000 -0.00000 -0.00000 -0.00000 1.99656 A56 2.07846 0.00000 0.00000 -0.00002 -0.00002 2.07844 A57 2.20815 -0.00000 -0.00000 0.00002 0.00002 2.20817 A58 2.11653 -0.00000 -0.00000 0.00002 0.00002 2.11654 A59 2.08744 0.00000 0.00000 -0.00001 -0.00001 2.08743 A60 2.07921 0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10658 0.00000 0.00000 -0.00001 -0.00001 2.10658 A62 2.10102 -0.00000 -0.00000 0.00002 0.00002 2.10105 A63 2.07556 -0.00000 0.00000 -0.00002 -0.00002 2.07554 A64 2.08714 -0.00000 0.00000 0.00000 0.00000 2.08715 A65 2.10237 0.00000 0.00000 -0.00001 -0.00001 2.10237 A66 2.09366 -0.00000 -0.00000 0.00001 0.00001 2.09367 A67 2.09993 -0.00000 -0.00000 0.00001 0.00001 2.09994 A68 2.09092 0.00000 0.00000 -0.00001 -0.00001 2.09092 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00001 -0.00001 2.08741 A71 2.09320 -0.00000 -0.00000 0.00001 0.00001 2.09321 A72 2.10257 0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A74 2.07822 -0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09888 A76 3.14164 0.00000 -0.00000 -0.00012 -0.00012 3.14152 A77 3.14161 -0.00000 -0.00000 0.00002 0.00002 3.14162 D1 0.00874 0.00000 0.00000 0.00005 0.00005 0.00879 D2 3.13785 0.00000 0.00000 0.00006 0.00006 3.13792 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-0.00000 -0.00001 0.00007 0.00006 -2.98219 D22 1.22393 -0.00000 -0.00001 0.00006 0.00005 1.22398 D23 2.30432 -0.00000 -0.00002 0.00045 0.00043 2.30475 D24 0.15130 -0.00000 -0.00002 0.00048 0.00046 0.15176 D25 -1.92571 -0.00000 -0.00002 0.00047 0.00045 -1.92526 D26 -0.00541 -0.00000 0.00000 -0.00004 -0.00004 -0.00545 D27 -3.13526 -0.00000 -0.00000 -0.00006 -0.00006 -3.13531 D28 -0.00219 0.00000 -0.00000 0.00001 0.00001 -0.00218 D29 -3.13768 0.00000 -0.00000 -0.00005 -0.00005 -3.13773 D30 1.20672 -0.00000 -0.00000 -0.00000 -0.00000 1.20671 D31 -1.29408 0.00000 -0.00000 0.00002 0.00001 -1.29406 D32 -2.59806 0.00000 -0.00000 0.00010 0.00010 -2.59796 D33 -2.96766 -0.00000 -0.00000 -0.00002 -0.00002 -2.96768 D34 0.81473 -0.00000 -0.00000 0.00000 0.00000 0.81473 D35 -0.48925 -0.00000 -0.00000 0.00009 0.00009 -0.48917 D36 -0.86528 -0.00000 -0.00000 -0.00001 -0.00001 -0.86529 D37 2.91711 -0.00000 -0.00000 0.00001 0.00000 2.91711 D38 1.61313 -0.00000 -0.00000 0.00009 0.00009 1.61322 D39 -0.04033 -0.00000 -0.00000 0.00009 0.00008 -0.04025 D40 -2.56039 0.00000 -0.00000 0.00011 0.00011 -2.56028 D41 2.45141 -0.00000 -0.00000 0.00008 0.00008 2.45148 D42 -0.06865 -0.00000 -0.00000 0.00010 0.00010 -0.06855 D43 0.07407 -0.00000 0.00000 0.00008 0.00008 0.07415 D44 2.66882 0.00000 0.00000 -0.00006 -0.00006 2.66876 D45 -2.39646 -0.00000 0.00000 -0.00003 -0.00002 -2.39648 D46 0.19830 -0.00000 0.00000 -0.00017 -0.00016 0.19814 D47 -2.87199 0.00000 0.00000 0.00010 0.00010 -2.87189 D48 0.28457 0.00000 0.00000 0.00007 0.00007 0.28464 D49 -0.28301 -0.00000 -0.00000 0.00010 0.00010 -0.28291 D50 2.87355 -0.00000 -0.00000 0.00007 0.00007 2.87362 D51 2.29676 -0.00000 0.00000 0.00014 0.00014 2.29691 D52 -0.82987 -0.00000 0.00000 0.00012 0.00012 -0.82975 D53 0.06575 0.00000 -0.00000 -0.00022 -0.00022 0.06553 D54 3.06845 0.00000 -0.00000 -0.00013 -0.00013 3.06832 D55 -2.48077 0.00000 0.00000 -0.00019 -0.00019 -2.48096 D56 0.52193 0.00000 -0.00000 -0.00010 -0.00010 0.52184 D57 1.23357 -0.00000 -0.00000 -0.00019 -0.00019 1.23338 D58 -2.04692 -0.00000 -0.00000 -0.00010 -0.00010 -2.04702 D59 -0.20536 -0.00000 -0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 -0.00000 -0.00000 -0.00004 -0.00004 -2.55789 D61 2.32220 -0.00000 0.00000 0.00001 0.00002 2.32222 D62 -0.03029 0.00000 0.00000 -0.00002 -0.00002 -0.03031 D63 3.13424 0.00000 -0.00000 -0.00006 -0.00006 3.13418 D64 -0.20960 -0.00000 -0.00000 -0.00003 -0.00003 -0.20963 D65 -0.02242 0.00000 0.00000 -0.00004 -0.00004 -0.02246 D66 2.91692 -0.00000 0.00000 0.00000 0.00000 2.91693 D67 -2.83271 -0.00000 0.00000 0.00001 0.00002 -2.83270 D68 0.51038 0.00000 0.00000 -0.00009 -0.00008 0.51029 D69 0.50699 0.00000 0.00000 -0.00003 -0.00003 0.50696 D70 -2.43311 0.00000 0.00000 -0.00013 -0.00012 -2.43323 D71 -0.27126 -0.00000 -0.00000 0.00001 0.00001 -0.27124 D72 2.65369 -0.00000 -0.00000 0.00012 0.00011 2.65380 D73 2.74442 0.00000 -0.00000 0.00014 0.00014 2.74456 D74 -0.25261 0.00000 0.00000 0.00004 0.00004 -0.25257 D75 -0.11638 -0.00000 -0.00001 -0.00034 -0.00035 -0.11674 D76 3.01203 0.00000 -0.00001 -0.00033 -0.00033 3.01170 D77 1.20293 -0.00000 -0.00001 -0.00029 -0.00030 1.20263 D78 -1.95184 0.00000 -0.00000 -0.00028 -0.00028 -1.95212 D79 -2.73320 -0.00000 -0.00001 -0.00023 -0.00023 -2.73343 D80 0.39522 -0.00000 -0.00000 -0.00021 -0.00021 0.39500 D81 0.00873 0.00000 0.00000 0.00002 0.00002 0.00875 D82 -3.13950 -0.00000 0.00000 0.00009 0.00009 -3.13941 D83 -3.13055 0.00000 0.00000 -0.00012 -0.00012 -3.13067 D84 0.00441 -0.00000 0.00000 -0.00006 -0.00006 0.00435 D85 -3.04527 -0.00000 0.00000 -0.00104 -0.00104 -3.04631 D86 0.09755 -0.00000 0.00000 -0.00105 -0.00105 0.09650 D87 0.10324 -0.00000 0.00000 -0.00111 -0.00111 0.10213 D88 -3.03713 -0.00000 0.00000 -0.00112 -0.00112 -3.03825 D89 -3.13470 0.00000 -0.00000 -0.00009 -0.00009 -3.13479 D90 0.01363 -0.00000 0.00000 -0.00017 -0.00017 0.01346 D91 0.00568 0.00000 0.00000 -0.00009 -0.00009 0.00560 D92 -3.12918 -0.00000 0.00000 -0.00016 -0.00016 -3.12934 D93 3.13596 -0.00000 0.00000 0.00009 0.00009 3.13604 D94 -0.00442 -0.00000 -0.00000 0.00008 0.00008 -0.00434 D95 -0.00444 0.00000 0.00000 0.00008 0.00008 -0.00436 D96 3.13837 -0.00000 -0.00000 0.00007 0.00007 3.13844 D97 -0.00290 -0.00000 -0.00000 0.00003 0.00003 -0.00287 D98 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13206 0.00000 -0.00000 0.00010 0.00010 3.13215 D100 -0.00630 0.00000 -0.00000 0.00007 0.00007 -0.00623 D101 -0.00117 0.00000 0.00000 0.00003 0.00003 -0.00113 D102 -3.14092 -0.00000 0.00000 0.00002 0.00002 -3.14089 D103 3.13720 0.00000 -0.00000 0.00006 0.00006 3.13726 D104 -0.00255 0.00000 0.00000 0.00005 0.00005 -0.00250 D105 0.00238 0.00000 0.00000 -0.00004 -0.00004 0.00234 D106 -3.14044 0.00000 0.00000 -0.00004 -0.00004 -3.14048 D107 -3.14105 0.00000 -0.00000 -0.00003 -0.00003 -3.14108 D108 -0.00070 0.00000 0.00000 -0.00003 -0.00003 -0.00072 D109 0.00046 -0.00000 -0.00000 -0.00002 -0.00002 0.00044 D110 3.14081 -0.00000 0.00000 -0.00001 -0.00001 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00002 -0.00002 -3.13991 D112 0.00046 0.00000 0.00000 -0.00001 -0.00001 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004714 0.000006 NO RMS Displacement 0.000825 0.000004 NO Predicted change in Energy=-5.636785D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636630 5.305131 7.292536 2 9 0 -1.112451 7.927981 3.839052 3 9 0 3.889443 9.619643 3.879392 4 8 0 3.112098 5.625551 4.903057 5 1 0 3.256320 5.387777 3.965492 6 7 0 5.262186 7.451431 0.952116 7 7 0 4.353457 6.049087 2.460221 8 7 0 4.952813 7.086058 3.083958 9 7 0 2.052466 7.543212 8.479025 10 7 0 -0.384724 9.408921 15.450543 11 6 0 4.562186 6.314241 1.183200 12 6 0 5.486143 7.911285 2.171302 13 6 0 4.938138 7.173264 4.536157 14 6 0 3.537330 6.927882 5.062669 15 6 0 2.418697 8.006986 4.925571 16 6 0 1.062219 7.512634 4.591780 17 6 0 0.116786 8.364928 4.152491 18 6 0 0.346947 9.796120 4.256375 19 6 0 1.635047 10.181983 4.202314 20 6 0 2.659983 9.345993 4.363519 21 6 0 3.072105 7.579232 6.295646 22 6 0 2.291516 6.919707 7.363154 23 6 0 1.000515 5.526013 8.868833 24 6 0 1.320167 6.766274 9.349997 25 6 0 0.952430 7.318274 10.667673 26 6 0 0.307804 6.531533 11.631703 27 6 0 -0.039445 7.064454 12.862728 28 6 0 0.260645 8.402407 13.146288 29 6 0 0.908175 9.197872 12.194893 30 6 0 1.249724 8.654300 10.965575 31 6 0 -0.096837 8.959987 14.422652 32 1 0 4.196493 5.665382 0.400645 33 1 0 6.012107 8.816290 2.438742 34 1 0 0.832144 6.461813 4.717058 35 1 0 -0.483078 10.432673 4.557716 36 1 0 3.699596 8.372546 6.689613 37 1 0 0.432930 4.739083 9.343438 38 1 0 0.078193 5.491605 11.426803 39 1 0 -0.537741 6.452208 13.605732 40 1 0 1.138464 10.232852 12.421457 41 1 0 1.750739 9.260852 10.220719 42 1 0 5.324110 8.148683 4.821246 43 1 0 5.582529 6.391852 4.947921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134524 0.000000 3 F 5.944722 5.280368 0.000000 4 O 2.826532 4.927484 4.195822 0.000000 5 H 3.701276 5.055173 4.279830 0.977939 0.000000 6 N 7.612633 7.014092 3.892879 4.854550 4.166845 7 N 5.593378 5.942016 3.870171 2.772689 1.976583 8 N 5.646317 6.169799 2.860511 2.971604 2.557215 9 N 2.567037 5.629751 5.370537 4.193779 5.144622 10 N 9.353077 11.728150 12.337116 11.738445 12.701700 11 C 6.848443 6.469869 4.318300 4.051468 3.210105 12 C 6.916489 6.806108 2.895774 4.280556 3.815668 13 C 4.689083 6.137196 2.741508 2.421663 2.518359 14 C 3.349371 4.910997 2.961368 1.379262 1.911723 15 C 3.676163 3.695371 2.420381 2.480432 2.912665 16 C 3.535123 2.338439 3.597247 2.803565 3.117905 17 C 4.640277 1.341711 3.985202 4.127885 4.330713 18 C 5.572300 2.407061 3.566867 5.045582 5.289853 19 C 5.773487 3.572286 2.345807 4.840846 5.066460 20 C 5.094601 4.064121 1.349383 3.786449 4.022625 21 C 2.868085 4.864873 3.266436 2.399535 3.204064 22 C 1.743765 5.002289 4.688242 2.898321 3.849903 23 C 1.714101 5.960937 7.070943 4.494003 5.399122 24 C 2.543272 6.134957 6.683592 4.928238 5.885731 25 C 3.989038 7.159995 7.746166 6.384377 7.345335 26 C 4.700873 8.043171 9.080907 7.345715 8.292931 27 C 6.077128 9.128184 10.132397 8.680957 9.635046 28 C 6.764087 9.419931 10.026225 9.153827 10.116772 29 C 6.302157 8.689973 8.843834 8.413656 9.367691 30 C 4.985764 7.542860 7.623253 7.028220 7.981088 31 C 8.197649 10.682186 11.290966 10.584820 11.548010 32 H 7.360763 6.717654 5.275618 4.631330 3.697178 33 H 7.418379 7.315004 2.688224 4.966258 4.656182 34 H 2.935677 2.588820 4.474444 2.435594 2.755909 35 H 6.185797 2.680684 4.498898 6.012734 6.307519 36 H 3.745448 5.610627 3.080362 3.329101 4.065240 37 H 2.444485 6.546415 8.100812 5.261250 6.108571 38 H 4.422178 8.057762 9.409023 7.195955 8.110637 39 H 6.774963 9.894253 11.146043 9.473185 10.414515 40 H 7.129968 9.167155 8.995042 9.035972 9.973134 41 H 4.922906 7.120398 6.701881 6.583786 7.509683 42 H 5.271676 6.514808 2.260327 3.356469 3.553965 43 H 4.716810 6.957876 3.798279 2.586940 2.717459 6 7 8 9 10 6 N 0.000000 7 N 2.250942 0.000000 8 N 2.184939 1.350401 0.000000 9 N 8.183219 6.614603 6.142292 0.000000 10 N 15.681956 14.229803 13.668117 7.617272 0.000000 11 C 1.355213 1.320855 2.088342 7.812690 15.414475 12 C 1.322133 2.198689 1.341038 7.191174 14.596172 13 C 3.609395 2.432106 1.454889 4.900018 12.347260 14 C 4.488416 2.865498 2.438014 3.775571 11.377433 15 C 4.917561 3.695215 3.265178 3.602256 10.981786 16 C 5.557934 4.185422 4.194308 4.011508 11.117656 17 C 6.127971 5.116276 5.115118 4.810506 11.357262 18 C 6.369872 5.772221 5.471105 5.080862 11.224734 19 C 5.583533 5.244566 4.673654 5.042579 11.454246 20 C 4.690255 4.166531 3.464340 4.533927 11.497665 21 C 5.776340 4.323620 3.754361 2.410001 9.955378 22 C 7.085832 5.389650 5.041992 1.300412 8.874926 23 C 9.194753 7.251629 7.177686 2.308169 7.766259 24 C 9.302330 7.562024 7.249939 1.377855 6.863447 25 C 10.629382 8.974413 8.577279 2.459848 5.388379 26 C 11.808712 10.035743 9.744103 3.742554 4.831407 27 C 13.042995 11.337579 10.979410 4.880794 3.508921 28 C 13.214295 11.682519 11.180326 5.072690 2.595990 29 C 12.182261 10.795770 10.189602 4.225515 3.509329 30 C 10.854313 9.421324 8.848284 2.839339 4.832785 31 C 14.575672 13.091150 12.552950 6.477149 1.158007 32 H 2.151696 2.100886 3.128979 8.566407 16.170995 33 H 2.152969 3.226297 2.128876 7.333792 14.511293 34 H 5.897407 4.202773 4.476227 4.100122 11.197049 35 H 7.409197 6.856192 6.551389 5.491323 10.941272 36 H 6.017392 4.869677 4.028195 2.569597 9.721607 37 H 10.054493 8.029030 8.069617 3.351603 7.731279 38 H 11.850475 9.949284 9.793225 4.098321 5.634726 39 H 13.955343 12.178207 11.885103 5.846587 3.488394 40 H 12.501487 11.272369 10.566005 4.859253 3.489172 41 H 10.075280 8.792889 8.118889 2.464716 5.650946 42 H 3.931940 3.305285 2.070073 4.944654 12.130991 43 H 4.146297 2.795847 2.086342 5.124029 12.450537 11 12 13 14 15 11 C 0.000000 12 C 2.092987 0.000000 13 C 3.481607 2.537228 0.000000 14 C 4.059208 3.622839 1.516474 0.000000 15 C 4.633063 4.123637 2.682223 1.560321 0.000000 16 C 5.030341 5.058532 3.891146 2.586473 1.481835 17 C 5.725696 5.741159 4.981235 3.820163 2.454500 18 C 6.271852 5.857599 5.294968 4.365253 2.817972 19 C 5.713372 4.910399 4.480430 3.866273 2.422358 20 C 4.787935 3.853749 3.152863 2.665673 1.472094 21 C 5.473359 4.790413 2.596669 1.470008 1.577030 22 C 6.611684 6.176098 3.880826 2.616170 2.672108 23 C 8.507394 8.406385 6.081973 4.784093 4.869886 24 C 8.798386 8.378548 6.035595 4.829400 4.724583 25 C 10.197727 9.648551 7.314532 6.184673 5.966238 26 C 11.283536 10.872814 8.496975 7.330698 7.183665 27 C 12.575739 12.064652 9.701544 8.582126 8.362374 28 C 12.883290 12.165416 9.875428 8.846230 8.508451 29 C 11.955104 11.094389 8.887962 7.933090 7.519503 30 C 10.589766 9.789717 7.558788 6.561856 6.186046 31 C 14.282492 13.504260 11.237711 10.244311 9.870698 32 H 1.080343 3.137277 4.463878 4.874718 5.396167 33 H 3.152603 1.080368 2.872646 4.071315 4.444309 34 H 5.140345 5.499232 4.171100 2.766712 2.224452 35 H 7.335088 6.905357 6.325645 5.357444 3.799943 36 H 5.941487 4.880538 2.758557 2.181818 2.210471 37 H 9.280160 9.329382 7.023681 5.723034 5.842946 38 H 11.212240 10.989316 8.598141 7.384491 7.353307 39 H 13.429356 13.006240 10.618962 9.477151 9.300702 40 H 12.384499 11.373551 9.272355 8.416006 7.923496 41 H 9.912795 8.975951 6.843375 5.936340 5.482421 42 H 4.145007 2.665486 1.087057 2.177436 2.910737 43 H 3.901314 3.166636 1.093340 2.117389 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346560 0.000000 18 C 2.416282 1.453298 0.000000 19 C 2.757760 2.368393 1.345739 0.000000 20 C 2.442573 2.734022 2.358862 1.332426 0.000000 21 C 2.635762 3.734213 4.061983 3.636137 2.650360 22 C 3.089215 4.138414 4.659096 4.589586 3.875622 23 C 4.716317 5.575329 6.319472 6.622468 6.135466 24 C 4.823299 5.569370 6.006005 6.185859 5.771917 25 C 6.079992 6.651419 6.900077 7.104059 6.838840 26 C 7.147881 7.703014 8.065638 8.383506 8.141279 27 C 8.356022 8.808170 9.037732 9.355515 9.204830 28 C 8.637929 8.995025 8.998912 9.222284 9.153372 29 C 7.789164 8.124058 7.980785 8.085674 8.026281 30 C 6.477949 6.912698 6.865284 6.944349 6.786341 31 C 10.004214 10.289603 10.210252 10.437816 10.437204 32 H 5.549922 6.165056 6.837299 6.435323 5.622467 33 H 5.553061 6.155930 6.029750 4.912632 3.901549 34 H 1.082983 2.110053 3.400771 3.840479 3.432853 35 H 3.303896 2.190801 1.088553 2.162315 3.331278 36 H 3.477947 4.390168 4.380350 3.704468 2.727473 37 H 5.537766 6.339766 7.173509 7.582968 7.140237 38 H 7.195165 7.821322 8.367562 8.753095 8.450558 39 H 9.216057 9.666988 9.968695 10.346811 10.198919 40 H 8.289104 8.538663 8.214974 8.234288 8.248146 41 H 5.934247 6.347903 6.150653 6.089586 5.927965 42 H 4.315198 5.254543 5.273071 4.257531 2.956457 43 H 4.670781 5.865159 6.283199 5.523010 4.196397 21 22 23 24 25 21 C 0.000000 22 C 1.477790 0.000000 23 C 3.889535 2.424075 0.000000 24 C 3.613757 2.216891 1.368190 0.000000 25 C 4.865772 3.587737 2.539752 1.475196 0.000000 26 C 6.100207 4.722955 3.020657 2.507222 1.401377 27 C 7.285142 5.974918 4.404489 3.778457 2.422088 28 C 7.450719 6.306146 5.207463 4.267475 2.792390 29 C 6.488736 5.518095 4.955174 3.765081 2.422240 30 C 5.126898 4.131778 3.774204 2.485900 1.400747 31 C 8.831585 7.726804 6.621274 5.705446 4.230373 32 H 6.299057 7.326581 9.052287 9.464466 10.893478 33 H 5.004961 6.456753 8.791362 8.601297 9.775463 34 H 2.959390 3.056347 4.259261 4.668510 6.013136 35 H 4.878714 5.282971 6.697917 6.297629 7.006549 36 H 1.085497 2.132390 4.487404 3.914005 4.948067 37 H 4.931605 3.482957 1.080121 2.212857 2.945455 38 H 6.296861 4.842676 2.719388 2.735032 2.162704 39 H 8.230341 6.869719 5.065795 4.654218 3.406299 40 H 6.950268 6.155721 5.898687 4.635089 3.406631 41 H 4.469905 3.733508 4.042210 2.677026 2.147248 42 H 2.751301 4.143465 6.477255 6.200984 7.347236 43 H 3.086821 4.116156 6.092461 6.138908 7.416983 26 27 28 29 30 26 C 0.000000 27 C 1.385644 0.000000 28 C 2.407563 1.400206 0.000000 29 C 2.790518 2.428056 1.399004 0.000000 30 C 2.416004 2.790834 2.407745 1.386848 0.000000 31 C 3.721629 2.455545 1.437983 2.455514 3.722641 32 H 11.916744 13.236468 13.617401 12.743461 11.368150 33 H 11.057564 12.179889 12.161503 11.017178 9.767979 34 H 6.934847 8.214304 8.668589 7.963028 6.635159 35 H 8.116999 8.973012 8.856561 7.860457 6.872109 36 H 6.270393 7.334772 7.315458 6.227463 4.936103 37 H 2.909414 4.244513 5.283114 5.313892 4.315948 38 H 1.084507 2.132973 3.385658 3.874951 3.404093 39 H 2.148960 1.084066 2.156800 3.408784 3.874876 40 H 3.874722 3.408949 2.155568 1.084227 2.150302 41 H 3.394424 3.874162 3.393562 2.147380 1.083389 42 H 8.611668 9.726701 9.747276 8.658635 7.389794 43 H 8.515584 9.731554 9.978878 9.068734 7.752679 31 32 33 34 35 31 C 0.000000 32 H 15.030096 0.000000 33 H 13.451913 4.168755 0.000000 34 H 10.064911 5.530332 6.129135 0.000000 35 H 9.981731 7.868080 7.020695 4.186039 0.000000 36 H 8.634691 6.864894 4.859477 3.970410 5.126780 37 H 6.625338 9.746589 9.768606 4.952834 7.493943 38 H 4.586439 11.771438 11.271650 6.821321 8.480184 39 H 2.674082 14.050138 13.160207 8.993620 9.885023 40 H 2.674123 13.217914 11.198824 8.583259 8.031672 41 H 4.600033 10.739785 8.883471 6.242493 6.199412 42 H 11.055853 5.194229 2.568144 4.799390 6.245757 43 H 11.341122 4.809010 3.515454 4.756506 7.298772 36 37 38 39 40 36 H 0.000000 37 H 5.560211 0.000000 38 H 6.622337 2.243331 0.000000 39 H 8.335192 4.695119 2.459647 0.000000 40 H 6.547837 6.336678 4.959126 4.301795 0.000000 41 H 4.129872 4.790891 4.296425 4.958219 2.482522 42 H 2.485952 7.483264 8.843816 10.696099 8.923374 43 H 3.240690 6.969260 8.548922 10.602784 9.505616 41 42 43 41 H 0.000000 42 H 6.569643 0.000000 43 H 7.121529 1.780248 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276056 0.0637648 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2387856897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000509 -0.000467 0.000297 Rot= 1.000000 0.000009 -0.000009 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2387 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2247 2126. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320835 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002857 -0.000007028 -0.000005323 2 9 -0.000005302 -0.000002298 0.000001463 3 9 -0.000006606 -0.000002529 0.000001415 4 8 -0.000000953 -0.000005998 0.000002321 5 1 0.000000244 0.000003717 -0.000001889 6 7 0.000000494 0.000005862 -0.000012258 7 7 -0.000005249 0.000000680 0.000010048 8 7 0.000010186 -0.000015786 -0.000008160 9 7 -0.000007803 0.000000295 0.000013725 10 7 0.000001121 0.000000713 -0.000000267 11 6 0.000011381 0.000019524 0.000006540 12 6 -0.000012703 -0.000001477 0.000000649 13 6 -0.000009044 0.000000328 -0.000000043 14 6 0.000009387 0.000019575 -0.000007153 15 6 -0.000018586 -0.000004895 0.000001433 16 6 -0.000001591 -0.000001275 -0.000004318 17 6 0.000012627 0.000006501 -0.000001371 18 6 -0.000002543 0.000002332 -0.000003142 19 6 -0.000003146 -0.000002409 0.000003418 20 6 0.000016031 0.000010563 0.000001500 21 6 0.000004352 -0.000002280 0.000012825 22 6 -0.000004949 -0.000011735 -0.000002148 23 6 0.000006576 0.000008545 -0.000000173 24 6 0.000002375 0.000004995 -0.000003338 25 6 0.000001699 0.000004124 -0.000002036 26 6 0.000003420 0.000002164 -0.000005844 27 6 -0.000000121 -0.000002421 0.000001181 28 6 0.000002006 0.000000848 -0.000003294 29 6 -0.000002238 -0.000003334 0.000002819 30 6 -0.000001339 -0.000013481 -0.000005692 31 6 -0.000005996 -0.000009261 0.000010601 32 1 0.000001000 0.000002695 -0.000000050 33 1 0.000002595 0.000000256 -0.000001896 34 1 -0.000000352 0.000000743 -0.000001870 35 1 0.000001986 0.000001573 0.000003740 36 1 0.000001012 0.000002522 -0.000002148 37 1 0.000001285 -0.000000813 -0.000002237 38 1 0.000000550 -0.000002375 -0.000002047 39 1 -0.000000435 -0.000002108 0.000000545 40 1 -0.000000115 -0.000002745 0.000002010 41 1 0.000000440 -0.000002687 0.000000417 42 1 0.000000604 0.000000660 -0.000000374 43 1 0.000000557 -0.000002278 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019575 RMS 0.000006065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014472 RMS 0.000003392 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 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 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 DE= 1.34D-08 DEPred=-5.64D-10 R=-2.38D+01 Trust test=-2.38D+01 RLast= 2.60D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00000 0.00230 0.00306 0.00376 0.00722 Eigenvalues --- 0.00757 0.01285 0.01523 0.01605 0.01719 Eigenvalues --- 0.01816 0.01861 0.01919 0.02005 0.02055 Eigenvalues --- 0.02092 0.02104 0.02145 0.02165 0.02172 Eigenvalues --- 0.02200 0.02206 0.02217 0.02249 0.02339 Eigenvalues --- 0.02480 0.02514 0.02543 0.02647 0.02693 Eigenvalues --- 0.02973 0.03491 0.04650 0.05099 0.05595 Eigenvalues --- 0.05776 0.06061 0.06615 0.06779 0.07454 Eigenvalues --- 0.07608 0.08076 0.09015 0.10593 0.11949 Eigenvalues --- 0.12524 0.13153 0.14474 0.14704 0.15809 Eigenvalues --- 0.15968 0.16000 0.16014 0.16046 0.16090 Eigenvalues --- 0.16165 0.17388 0.18210 0.19871 0.20758 Eigenvalues --- 0.21760 0.22007 0.22770 0.23116 0.23832 Eigenvalues --- 0.23949 0.24262 0.24630 0.24736 0.24945 Eigenvalues --- 0.25786 0.26481 0.26807 0.28652 0.29169 Eigenvalues --- 0.29537 0.30102 0.31813 0.31982 0.32629 Eigenvalues --- 0.33154 0.33399 0.34337 0.34662 0.34942 Eigenvalues --- 0.35057 0.35286 0.35308 0.35367 0.35425 Eigenvalues --- 0.35518 0.35544 0.35604 0.35930 0.36039 Eigenvalues --- 0.36228 0.36668 0.38297 0.40150 0.42397 Eigenvalues --- 0.42684 0.45285 0.45760 0.46099 0.46269 Eigenvalues --- 0.46795 0.47671 0.48316 0.49543 0.50405 Eigenvalues --- 0.51408 0.51763 0.51998 0.53543 0.54396 Eigenvalues --- 0.54986 0.55861 0.57310 0.59280 0.60678 Eigenvalues --- 0.64387 0.67696 1.30100 Eigenvalue 1 is 3.02D-08 Eigenvector: D87 D88 D85 D86 D76 1 0.49312 0.48604 0.47545 0.46837 -0.08726 D75 D78 D77 D80 D79 1 -0.08551 -0.08492 -0.08318 -0.08094 -0.07920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.95925335D-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=T Rises=F RFO-DIIS coefs: 0.02424 0.09926 0.87650 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082255 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00001 0.00000 -0.00000 3.29524 R2 3.23918 0.00000 0.00001 -0.00000 0.00000 3.23919 R3 2.53547 0.00001 0.00002 -0.00000 0.00002 2.53548 R4 2.54996 -0.00001 -0.00003 0.00000 -0.00002 2.54994 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60643 0.00000 0.00004 -0.00000 0.00004 2.60647 R7 2.56098 -0.00001 -0.00001 0.00000 -0.00001 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55189 -0.00001 -0.00001 0.00000 -0.00001 2.55188 R10 2.49605 0.00001 0.00001 -0.00000 0.00001 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53420 R12 2.74934 0.00000 0.00001 0.00000 0.00001 2.74935 R13 2.45742 0.00001 0.00002 0.00000 0.00002 2.45744 R14 2.60377 -0.00001 -0.00003 0.00000 -0.00003 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86572 -0.00000 -0.00001 0.00001 -0.00001 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06611 0.00000 0.00001 -0.00000 0.00001 2.06612 R21 2.94858 0.00000 -0.00005 -0.00000 -0.00005 2.94853 R22 2.77791 0.00001 0.00002 -0.00000 0.00002 2.77793 R23 2.80026 -0.00000 0.00001 -0.00000 0.00000 2.80027 R24 2.78185 0.00000 0.00003 -0.00001 0.00002 2.78188 R25 2.98016 0.00000 0.00003 0.00000 0.00003 2.98018 R26 2.54463 -0.00000 -0.00001 0.00000 -0.00001 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74633 -0.00000 0.00001 0.00000 0.00002 2.74635 R29 2.54308 -0.00000 -0.00002 0.00000 -0.00002 2.54306 R30 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51792 -0.00000 -0.00002 0.00000 -0.00002 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00001 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58551 -0.00000 -0.00001 0.00000 -0.00001 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78772 -0.00000 -0.00001 -0.00000 -0.00001 2.78770 R37 2.64822 -0.00000 -0.00001 0.00000 -0.00001 2.64821 R38 2.64703 -0.00001 -0.00003 0.00000 -0.00003 2.64700 R39 2.61849 0.00000 0.00001 0.00000 0.00001 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71739 0.00001 0.00002 -0.00000 0.00002 2.71742 R45 2.62076 0.00001 0.00002 -0.00000 0.00002 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55361 -0.00001 -0.00002 -0.00000 -0.00002 1.55359 A2 1.87031 -0.00000 -0.00001 -0.00000 -0.00001 1.87030 A3 1.79478 -0.00001 -0.00003 -0.00000 -0.00003 1.79474 A4 1.79494 -0.00001 -0.00002 -0.00000 -0.00003 1.79492 A5 1.91209 0.00000 0.00001 -0.00000 0.00000 1.91209 A6 2.09739 0.00000 0.00002 -0.00000 0.00002 2.09740 A7 2.27369 -0.00000 -0.00003 0.00000 -0.00002 2.27367 A8 1.94954 -0.00000 -0.00001 -0.00000 -0.00001 1.94953 A9 1.99866 0.00001 0.00003 0.00000 0.00004 1.99870 A10 2.15953 -0.00001 -0.00001 0.00000 -0.00001 2.15952 A11 2.12499 -0.00001 -0.00002 -0.00000 -0.00003 2.12497 A12 1.92428 0.00001 0.00002 0.00000 0.00002 1.92430 A13 2.21691 -0.00001 -0.00003 0.00000 -0.00003 2.21688 A14 2.14198 -0.00000 0.00002 -0.00001 0.00001 2.14199 A15 1.92428 0.00001 0.00003 0.00000 0.00003 1.92432 A16 1.88807 -0.00000 -0.00001 0.00000 -0.00001 1.88806 A17 1.90406 -0.00000 -0.00001 0.00000 -0.00001 1.90405 A18 1.96288 -0.00000 0.00002 -0.00000 0.00001 1.96290 A19 1.87341 -0.00000 -0.00002 -0.00001 -0.00003 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97947 -0.00000 -0.00005 -0.00000 -0.00005 1.97942 A22 2.00625 -0.00000 -0.00003 0.00001 -0.00002 2.00622 A23 2.00190 0.00000 -0.00005 0.00000 -0.00005 2.00184 A24 2.11745 0.00000 0.00010 -0.00001 0.00009 2.11754 A25 2.10814 0.00000 0.00005 -0.00000 0.00005 2.10818 A26 2.03236 0.00000 0.00005 -0.00000 0.00005 2.03240 A27 2.14731 -0.00001 -0.00005 0.00001 -0.00004 2.14727 A28 1.94710 0.00000 0.00001 -0.00000 0.00001 1.94711 A29 2.07657 0.00000 0.00006 -0.00000 0.00005 2.07662 A30 2.10657 -0.00000 -0.00007 0.00000 -0.00007 2.10650 A31 2.10023 -0.00000 -0.00002 0.00000 -0.00002 2.10021 A32 2.08532 0.00000 0.00001 -0.00000 0.00001 2.08532 A33 2.09754 0.00000 0.00001 -0.00000 0.00001 2.09756 A34 2.10986 -0.00000 -0.00002 0.00000 -0.00002 2.10985 A35 2.07431 0.00000 0.00000 -0.00000 0.00000 2.07431 A36 2.08151 0.00000 0.00001 -0.00000 0.00001 2.08152 A37 2.01649 -0.00000 -0.00005 0.00000 -0.00005 2.01645 A38 2.06565 0.00000 0.00003 -0.00001 0.00002 2.06567 A39 2.18132 -0.00000 -0.00000 0.00001 0.00000 2.18132 A40 2.15498 0.00000 0.00007 -0.00001 0.00006 2.15504 A41 2.06098 -0.00000 0.00001 -0.00000 0.00001 2.06099 A42 2.12965 0.00000 0.00005 -0.00000 0.00004 2.12970 A43 2.08381 -0.00000 -0.00007 0.00001 -0.00007 2.08375 A44 2.18378 0.00000 0.00003 0.00000 0.00003 2.18381 A45 2.03230 -0.00000 -0.00001 0.00000 -0.00001 2.03229 A46 2.12912 0.00000 -0.00004 -0.00000 -0.00004 2.12909 A47 1.93541 -0.00000 -0.00005 0.00000 -0.00004 1.93537 A48 1.94909 -0.00000 0.00004 -0.00000 0.00004 1.94913 A49 1.99288 0.00000 0.00002 -0.00000 0.00002 1.99289 A50 2.19241 0.00000 0.00002 0.00000 0.00002 2.19243 A51 2.09783 -0.00001 -0.00004 -0.00000 -0.00004 2.09780 A52 1.93212 0.00001 0.00002 0.00000 0.00002 1.93214 A53 2.10041 -0.00001 -0.00000 0.00000 0.00000 2.10041 A54 2.25065 -0.00000 -0.00002 -0.00000 -0.00002 2.25063 A55 1.99656 -0.00000 0.00000 -0.00000 0.00000 1.99656 A56 2.07844 0.00000 0.00002 0.00000 0.00002 2.07846 A57 2.20817 -0.00000 -0.00002 0.00000 -0.00002 2.20815 A58 2.11654 -0.00000 -0.00002 0.00000 -0.00001 2.11653 A59 2.08743 0.00000 0.00001 -0.00000 0.00001 2.08744 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10658 0.00000 0.00001 -0.00000 0.00001 2.10659 A62 2.10105 -0.00000 -0.00002 0.00000 -0.00002 2.10102 A63 2.07554 -0.00000 0.00002 -0.00000 0.00001 2.07556 A64 2.08715 -0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00001 0.00000 0.00001 2.10238 A66 2.09367 -0.00000 -0.00001 0.00000 -0.00001 2.09366 A67 2.09994 -0.00000 -0.00001 0.00000 -0.00001 2.09993 A68 2.09092 0.00000 0.00001 -0.00000 0.00001 2.09092 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00001 -0.00000 0.00001 2.08741 A71 2.09321 -0.00000 -0.00001 -0.00000 -0.00001 2.09320 A72 2.10257 -0.00000 -0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 -0.00000 -0.00000 2.07822 A75 2.09888 0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14152 0.00001 0.00011 0.00001 0.00012 3.14164 A77 3.14162 -0.00000 -0.00002 0.00000 -0.00002 3.14161 D1 0.00879 -0.00000 -0.00004 -0.00000 -0.00005 0.00874 D2 3.13792 -0.00000 -0.00005 -0.00001 -0.00006 3.13785 D3 -0.00949 0.00000 0.00003 0.00001 0.00004 -0.00945 D4 3.13015 0.00000 -0.00009 -0.00000 -0.00009 3.13005 D5 -0.89712 -0.00000 -0.00003 -0.00002 -0.00005 -0.89717 D6 1.64611 -0.00000 0.00004 -0.00002 0.00002 1.64613 D7 2.86573 -0.00000 0.00003 -0.00002 0.00002 2.86574 D8 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D9 3.13450 0.00000 0.00002 -0.00000 0.00001 3.13451 D10 0.00556 0.00000 0.00004 -0.00000 0.00004 0.00560 D11 -3.13090 -0.00000 -0.00007 -0.00001 -0.00007 -3.13098 D12 -0.00132 0.00000 0.00007 -0.00000 0.00007 -0.00125 D13 3.13408 -0.00000 -0.00028 0.00001 -0.00027 3.13382 D14 0.00513 -0.00000 -0.00004 0.00000 -0.00004 0.00508 D15 -3.13618 -0.00000 -0.00006 0.00000 -0.00005 -3.13623 D16 -0.00285 -0.00000 -0.00007 0.00000 -0.00007 -0.00292 D17 3.13387 0.00000 0.00003 0.00001 0.00004 3.13391 D18 -3.13743 0.00000 0.00032 -0.00001 0.00031 -3.13712 D19 -0.00071 0.00000 0.00042 -0.00001 0.00041 -0.00029 D20 -0.82920 0.00000 -0.00008 0.00004 -0.00005 -0.82925 D21 -2.98219 0.00000 -0.00011 0.00003 -0.00008 -2.98227 D22 1.22398 0.00000 -0.00010 0.00003 -0.00007 1.22391 D23 2.30475 -0.00000 -0.00051 0.00005 -0.00046 2.30429 D24 0.15176 -0.00000 -0.00053 0.00005 -0.00049 0.15127 D25 -1.92526 -0.00000 -0.00052 0.00004 -0.00048 -1.92574 D26 -0.00545 0.00000 0.00004 0.00000 0.00004 -0.00541 D27 -3.13531 0.00000 0.00005 0.00000 0.00006 -3.13526 D28 -0.00218 0.00000 -0.00002 0.00000 -0.00001 -0.00219 D29 -3.13773 0.00000 0.00004 0.00001 0.00005 -3.13768 D30 1.20671 0.00000 -0.00001 0.00001 0.00001 1.20672 D31 -1.29406 0.00000 -0.00002 0.00001 -0.00001 -1.29408 D32 -2.59796 -0.00000 -0.00011 0.00001 -0.00010 -2.59806 D33 -2.96768 0.00000 0.00001 0.00002 0.00002 -2.96765 D34 0.81473 0.00000 -0.00001 0.00001 0.00000 0.81473 D35 -0.48917 -0.00000 -0.00010 0.00002 -0.00009 -0.48925 D36 -0.86529 -0.00000 0.00001 0.00001 0.00002 -0.86528 D37 2.91711 0.00000 -0.00001 0.00001 -0.00000 2.91711 D38 1.61322 -0.00000 -0.00010 0.00001 -0.00009 1.61313 D39 -0.04025 -0.00000 -0.00010 0.00001 -0.00009 -0.04034 D40 -2.56028 -0.00000 -0.00011 -0.00000 -0.00011 -2.56039 D41 2.45148 -0.00000 -0.00008 0.00000 -0.00008 2.45140 D42 -0.06855 -0.00000 -0.00010 -0.00000 -0.00010 -0.06865 D43 0.07415 -0.00000 -0.00007 -0.00001 -0.00008 0.07407 D44 2.66876 0.00000 0.00007 -0.00001 0.00006 2.66882 D45 -2.39648 0.00000 0.00004 -0.00001 0.00003 -2.39645 D46 0.19814 0.00000 0.00017 -0.00001 0.00017 0.19830 D47 -2.87189 0.00000 -0.00009 -0.00000 -0.00009 -2.87198 D48 0.28464 0.00000 -0.00006 0.00000 -0.00006 0.28458 D49 -0.28291 -0.00000 -0.00010 0.00001 -0.00009 -0.28300 D50 2.87362 -0.00000 -0.00008 0.00001 -0.00007 2.87355 D51 2.29691 -0.00000 -0.00014 0.00000 -0.00014 2.29677 D52 -0.82975 -0.00000 -0.00011 0.00000 -0.00011 -0.82986 D53 0.06553 0.00000 0.00022 -0.00000 0.00021 0.06574 D54 3.06832 0.00000 0.00012 0.00000 0.00012 3.06844 D55 -2.48096 0.00000 0.00019 -0.00001 0.00018 -2.48078 D56 0.52184 0.00000 0.00009 -0.00000 0.00009 0.52193 D57 1.23338 0.00000 0.00018 -0.00000 0.00018 1.23356 D58 -2.04702 -0.00000 0.00008 0.00001 0.00009 -2.04693 D59 -0.20536 -0.00000 0.00000 -0.00000 0.00000 -0.20536 D60 -2.55789 -0.00000 0.00003 0.00000 0.00004 -2.55785 D61 2.32222 0.00000 -0.00001 -0.00001 -0.00002 2.32220 D62 -0.03031 0.00000 0.00002 -0.00000 0.00002 -0.03029 D63 3.13418 0.00000 0.00006 0.00000 0.00006 3.13424 D64 -0.20963 0.00000 0.00002 -0.00000 0.00002 -0.20960 D65 -0.02246 0.00000 0.00004 -0.00000 0.00004 -0.02242 D66 2.91693 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83270 -0.00000 -0.00001 -0.00001 -0.00002 -2.83271 D68 0.51029 0.00000 0.00009 -0.00001 0.00009 0.51038 D69 0.50696 0.00000 0.00003 -0.00000 0.00003 0.50699 D70 -2.43323 0.00000 0.00013 -0.00000 0.00013 -2.43310 D71 -0.27124 0.00000 -0.00002 0.00001 -0.00001 -0.27126 D72 2.65380 -0.00000 -0.00013 0.00000 -0.00012 2.65368 D73 2.74456 -0.00000 -0.00014 0.00001 -0.00014 2.74442 D74 -0.25257 0.00000 -0.00004 -0.00000 -0.00004 -0.25261 D75 -0.11674 0.00000 0.00031 0.00004 0.00035 -0.11638 D76 3.01170 0.00000 0.00030 0.00004 0.00034 3.01204 D77 1.20263 0.00000 0.00026 0.00004 0.00030 1.20293 D78 -1.95212 0.00000 0.00025 0.00003 0.00029 -1.95184 D79 -2.73343 0.00000 0.00020 0.00003 0.00023 -2.73320 D80 0.39500 0.00000 0.00019 0.00003 0.00022 0.39522 D81 0.00875 -0.00000 -0.00002 -0.00001 -0.00002 0.00873 D82 -3.13941 -0.00000 -0.00008 -0.00001 -0.00009 -3.13950 D83 -3.13067 -0.00000 0.00012 0.00000 0.00012 -3.13055 D84 0.00435 -0.00000 0.00006 -0.00000 0.00006 0.00441 D85 -3.04631 0.00000 0.00103 -0.00000 0.00103 -3.04528 D86 0.09650 0.00000 0.00104 -0.00000 0.00104 0.09753 D87 0.10213 0.00000 0.00110 0.00000 0.00110 0.10323 D88 -3.03825 0.00000 0.00110 0.00000 0.00111 -3.03714 D89 -3.13479 0.00000 0.00009 0.00000 0.00010 -3.13470 D90 0.01346 0.00000 0.00016 0.00000 0.00016 0.01363 D91 0.00560 0.00000 0.00008 0.00000 0.00009 0.00568 D92 -3.12934 0.00000 0.00015 0.00000 0.00015 -3.12918 D93 3.13604 -0.00000 -0.00008 -0.00001 -0.00009 3.13595 D94 -0.00434 -0.00000 -0.00008 -0.00000 -0.00008 -0.00442 D95 -0.00436 -0.00000 -0.00008 -0.00000 -0.00008 -0.00444 D96 3.13844 -0.00000 -0.00007 0.00000 -0.00007 3.13837 D97 -0.00287 0.00000 -0.00003 -0.00000 -0.00003 -0.00290 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13215 0.00000 -0.00010 0.00000 -0.00010 3.13206 D100 -0.00623 -0.00000 -0.00007 0.00000 -0.00007 -0.00630 D101 -0.00113 -0.00000 -0.00003 -0.00000 -0.00003 -0.00117 D102 -3.14089 -0.00000 -0.00002 -0.00000 -0.00002 -3.14092 D103 3.13726 -0.00000 -0.00006 -0.00000 -0.00006 3.13720 D104 -0.00250 -0.00000 -0.00005 -0.00000 -0.00005 -0.00255 D105 0.00234 0.00000 0.00004 0.00000 0.00004 0.00238 D106 -3.14048 0.00000 0.00004 -0.00000 0.00004 -3.14044 D107 -3.14108 0.00000 0.00003 0.00000 0.00003 -3.14105 D108 -0.00072 0.00000 0.00003 0.00000 0.00003 -0.00069 D109 0.00044 0.00000 0.00002 0.00000 0.00002 0.00046 D110 3.14081 0.00000 0.00001 -0.00000 0.00001 3.14081 D111 -3.13991 0.00000 0.00001 0.00000 0.00002 -3.13989 D112 0.00046 -0.00000 0.00001 -0.00000 0.00001 0.00046 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004691 0.000006 NO RMS Displacement 0.000823 0.000004 NO Predicted change in Energy=-1.241181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636884 5.304891 7.292624 2 9 0 -1.112320 7.928928 3.839601 3 9 0 3.889901 9.619472 3.879537 4 8 0 3.111907 5.625453 4.902900 5 1 0 3.255985 5.387750 3.965297 6 7 0 5.261659 7.451518 0.951917 7 7 0 4.353237 6.048883 2.459975 8 7 0 4.952816 7.085680 3.083772 9 7 0 2.052640 7.543062 8.479018 10 7 0 -0.385690 9.409308 15.450022 11 6 0 4.561686 6.314311 1.182959 12 6 0 5.485909 7.911102 2.171151 13 6 0 4.938231 7.172787 4.535983 14 6 0 3.537408 6.927710 5.062589 15 6 0 2.418958 8.006993 4.925733 16 6 0 1.062356 7.512970 4.591947 17 6 0 0.117055 8.365565 4.152965 18 6 0 0.347512 9.796695 4.257162 19 6 0 1.635686 10.182257 4.203017 20 6 0 2.660490 9.346055 4.363887 21 6 0 3.072417 7.578965 6.295717 22 6 0 2.291752 6.919475 7.363193 23 6 0 1.000757 5.525862 8.868906 24 6 0 1.320351 6.766160 9.350003 25 6 0 0.952474 7.318226 10.667603 26 6 0 0.308937 6.531146 11.632077 27 6 0 -0.038577 7.064133 12.863004 28 6 0 0.260181 8.402499 13.146023 29 6 0 0.906686 9.198285 12.194199 30 6 0 1.248503 8.654633 10.964981 31 6 0 -0.097603 8.960173 14.422275 32 1 0 4.195796 5.665610 0.400365 33 1 0 6.012017 8.816007 2.438637 34 1 0 0.832088 6.462165 4.717004 35 1 0 -0.482306 10.433346 4.558857 36 1 0 3.700055 8.372161 6.689692 37 1 0 0.433096 4.738994 9.343520 38 1 0 0.080455 5.490883 11.427613 39 1 0 -0.536032 6.451625 13.606356 40 1 0 1.135981 10.233575 12.420355 41 1 0 1.748739 9.261432 10.219800 42 1 0 5.324482 8.148085 4.821111 43 1 0 5.582442 6.391171 4.947652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944818 5.280317 0.000000 4 O 2.826523 4.927544 4.195799 0.000000 5 H 3.701278 5.055242 4.279798 0.977937 0.000000 6 N 7.612593 7.013861 3.892647 4.854505 4.166813 7 N 5.593442 5.942242 3.870263 2.772738 1.976626 8 N 5.646331 6.169945 2.860617 2.971605 2.557203 9 N 2.567059 5.629392 5.370497 4.193791 5.144617 10 N 9.353084 11.726951 12.336975 11.738505 12.701717 11 C 6.848460 6.469859 4.318207 4.051463 3.210105 12 C 6.916416 6.805929 2.895574 4.280482 3.815602 13 C 4.689029 6.137252 2.741566 2.421638 2.518331 14 C 3.349416 4.911019 2.961325 1.379283 1.911733 15 C 3.676298 3.695362 2.420390 2.480409 2.912642 16 C 3.535442 2.338431 3.597206 2.803582 3.117894 17 C 4.640589 1.341719 3.985149 4.127924 4.330760 18 C 5.572505 2.407077 3.566866 5.045603 5.289914 19 C 5.773592 3.572268 2.345816 4.840819 5.066475 20 C 5.094730 4.064138 1.349371 3.786448 4.022644 21 C 2.868099 4.864874 3.266477 2.399522 3.204057 22 C 1.743764 5.002240 4.688275 2.898308 3.849886 23 C 1.714104 5.961018 7.070969 4.494004 5.399122 24 C 2.543287 6.134692 6.683560 4.928245 5.885724 25 C 3.989038 7.159466 7.746100 6.384390 7.345326 26 C 4.700851 8.043411 9.080911 7.345662 8.292887 27 C 6.077108 9.128122 10.132392 8.680933 9.635019 28 C 6.764079 9.418998 10.026149 9.153873 10.116782 29 C 6.302153 8.688323 8.843674 8.413748 9.367721 30 C 4.985762 7.541299 7.623085 7.028302 7.981109 31 C 8.197649 10.681110 11.290889 10.584885 11.548036 32 H 7.360800 6.717666 5.275531 4.631334 3.697187 33 H 7.418283 7.314765 2.687959 4.966173 4.656109 34 H 2.936119 2.588813 4.474389 2.435614 2.755849 35 H 6.185911 2.680738 4.498896 6.012700 6.307548 36 H 3.745443 5.610564 3.080389 3.329105 4.065247 37 H 2.444488 6.546535 8.100845 5.261268 6.108590 38 H 4.422126 8.058828 9.409069 7.195811 8.110536 39 H 6.774937 9.894647 11.146082 9.473128 10.414472 40 H 7.129969 9.164912 8.994819 9.036105 9.973186 41 H 4.922915 7.118158 6.701620 6.583919 7.509728 42 H 5.271670 6.514891 2.260434 3.356464 3.553948 43 H 4.716601 6.957895 3.798353 2.586865 2.717402 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183119 6.614695 6.142386 0.000000 10 N 15.681854 14.229939 13.668322 7.617297 0.000000 11 C 1.355206 1.320861 2.088321 7.812658 15.414429 12 C 1.322134 2.198686 1.341039 7.191104 14.596187 13 C 3.609408 2.432115 1.454894 4.900129 12.347566 14 C 4.488323 2.865573 2.438043 3.775603 11.377512 15 C 4.917390 3.695347 3.265284 3.602118 10.981493 16 C 5.557675 4.185541 4.194384 4.011345 11.117136 17 C 6.127736 5.116489 5.115258 4.810170 11.356304 18 C 6.369721 5.772504 5.471314 5.080393 11.223536 19 C 5.583393 5.244812 4.673848 5.042161 11.453319 20 C 4.690084 4.166727 3.464498 4.533715 11.497200 21 C 5.776264 4.323721 3.754440 2.409987 9.955398 22 C 7.085753 5.389731 5.042056 1.300423 8.874951 23 C 9.194681 7.251694 7.177714 2.308151 7.766238 24 C 9.302230 7.562100 7.250003 1.377838 6.863457 25 C 10.629272 8.974496 8.577372 2.459842 5.388398 26 C 11.808572 10.035756 9.744057 3.742493 4.831461 27 C 13.042875 11.337626 10.979429 4.880768 3.508987 28 C 13.214211 11.682646 11.180507 5.072719 2.596001 29 C 12.182196 10.795950 10.189904 4.225582 3.509295 30 C 10.854233 9.421488 8.848560 2.839409 4.832774 31 C 14.575606 13.091302 12.553171 6.477195 1.158007 32 H 2.151683 2.100876 3.128954 8.566363 16.170883 33 H 2.152952 3.226296 2.128882 7.333708 14.511333 34 H 5.897101 4.202793 4.476228 4.100101 11.196709 35 H 7.409079 6.856478 6.551587 5.490661 10.939628 36 H 6.017330 4.869781 4.028287 2.569644 9.721747 37 H 10.054443 8.029104 8.069650 3.351579 7.731210 38 H 11.850282 9.949199 9.793006 4.098191 5.634813 39 H 13.955208 12.178216 11.885043 5.846541 3.488495 40 H 12.501446 11.272602 10.566421 4.859348 3.489094 41 H 10.075220 8.793109 8.119292 2.464848 5.650917 42 H 3.931898 3.305288 2.070069 4.944824 12.131384 43 H 4.146460 2.795825 2.086341 5.124149 12.451005 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481600 2.537220 0.000000 14 C 4.059179 3.622724 1.516471 0.000000 15 C 4.633014 4.123482 2.682265 1.560293 0.000000 16 C 5.030238 5.058318 3.891178 2.586488 1.481837 17 C 5.725672 5.740968 4.981281 3.820165 2.454486 18 C 6.271920 5.857476 5.295030 4.365229 2.817962 19 C 5.713426 4.910279 4.480467 3.866198 2.422314 20 C 4.787935 3.853592 3.152906 2.665626 1.472106 21 C 5.473351 4.790334 2.596711 1.470019 1.577045 22 C 6.611666 6.176023 3.880868 2.616201 2.672095 23 C 8.507388 8.406300 6.081964 4.784122 4.869899 24 C 8.798354 8.378465 6.035660 4.829426 4.724486 25 C 10.197683 9.648483 7.314655 6.184705 5.966075 26 C 11.283482 10.872646 8.496860 7.330652 7.183688 27 C 12.575695 12.064535 9.701531 8.582118 8.362340 28 C 12.883260 12.165423 9.875684 8.846306 8.508226 29 C 11.955071 11.094485 8.888434 7.933225 7.519091 30 C 10.589724 9.789785 7.559232 6.561981 6.185622 31 C 14.282473 13.504302 11.238022 10.244410 9.870458 32 H 1.080343 3.137245 4.463869 4.874700 5.396127 33 H 3.152566 1.080367 2.872639 4.071177 4.444123 34 H 5.140159 5.498984 4.171110 2.766751 2.224459 35 H 7.335189 6.905248 6.325662 5.357362 3.799884 36 H 5.941486 4.880477 2.758630 2.181824 2.210454 37 H 9.280175 9.329312 7.023675 5.723076 5.842971 38 H 11.212155 10.989016 8.597753 7.384344 7.353493 39 H 13.429310 13.006065 10.618818 9.477105 9.300771 40 H 12.384473 11.373739 9.273018 8.416194 7.922945 41 H 9.912754 8.976112 6.844054 5.936533 5.481784 42 H 4.144965 2.665428 1.087058 2.177444 2.910828 43 H 3.901379 3.166774 1.093344 2.117368 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368357 1.345727 0.000000 20 C 2.442590 2.734029 2.358884 1.332418 0.000000 21 C 2.635817 3.734205 4.061913 3.636030 2.650332 22 C 3.089249 4.138364 4.658959 4.589432 3.875577 23 C 4.716437 5.575388 6.319409 6.622361 6.135453 24 C 4.823213 5.569131 6.005629 6.185517 5.771758 25 C 6.079770 6.650967 6.899460 7.103544 6.838586 26 C 7.148080 7.703184 8.065648 8.383425 8.141260 27 C 8.356069 8.808106 9.037504 9.355278 9.204734 28 C 8.637532 8.994273 8.997958 9.221546 9.153016 29 C 7.788373 8.122708 7.979181 8.084468 8.025675 30 C 6.477161 6.911390 6.863740 6.943177 6.785737 31 C 10.003762 10.288750 10.209183 10.437002 10.436817 32 H 5.549824 6.165053 6.837399 6.435404 5.622485 33 H 5.552819 6.155680 6.029544 4.912428 3.901317 34 H 1.082984 2.110058 3.400788 3.840447 3.432866 35 H 3.303887 2.190822 1.088551 2.162304 3.331274 36 H 3.477959 4.390093 4.380188 3.704271 2.727368 37 H 5.537903 6.339856 7.173473 7.582883 7.140242 38 H 7.195784 7.822126 8.368196 8.753430 8.450750 39 H 9.216337 9.667280 9.968830 10.346823 10.198957 40 H 8.288009 8.536828 8.212812 8.232678 8.247333 41 H 5.933041 6.345980 6.148414 6.087888 5.927072 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670775 5.865169 6.283220 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865751 3.587728 2.539726 1.475189 0.000000 26 C 6.100122 4.722894 3.020650 2.507200 1.401372 27 C 7.285094 5.974887 4.404465 3.778446 2.422092 28 C 7.450743 6.306168 5.207419 4.267474 2.792397 29 C 6.488811 5.518151 4.955109 3.765076 2.422233 30 C 5.126964 4.131830 3.774138 2.485890 1.400733 31 C 8.831631 7.726843 6.621237 5.705456 4.230391 32 H 6.299054 7.326564 9.052292 9.464429 10.893414 33 H 5.004857 6.456661 8.791254 8.601197 9.775389 34 H 2.959501 3.056479 4.259507 4.668564 6.013066 35 H 4.878547 5.282707 6.697716 6.297055 7.005665 36 H 1.085497 2.132421 4.487382 3.914011 4.948107 37 H 4.931588 3.482929 1.080120 2.212841 2.945401 38 H 6.296689 4.842543 2.719405 2.734984 2.162687 39 H 8.230264 6.869667 5.065785 4.654206 3.406305 40 H 6.950391 6.155806 5.898613 4.635086 3.406622 41 H 4.470039 3.733608 4.042137 2.677022 2.147234 42 H 2.751391 4.143563 6.477290 6.201100 7.347421 43 H 3.086804 4.116137 6.092359 6.138952 7.417134 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916719 13.236433 13.617320 12.743333 11.368022 33 H 11.057354 12.179745 12.161527 11.017329 9.768094 34 H 6.935177 8.214483 8.668352 7.962434 6.634571 35 H 8.116876 8.972589 8.855227 7.858315 6.870076 36 H 6.270262 7.334718 7.315591 6.227759 4.936396 37 H 2.909419 4.244469 5.283010 5.313749 4.315815 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148970 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874164 3.393575 2.147391 1.083391 42 H 8.611588 9.726736 9.747616 8.659229 7.390354 43 H 8.515339 9.731471 9.979238 9.069455 7.753357 31 32 33 34 35 31 C 0.000000 32 H 15.030016 0.000000 33 H 13.451982 4.168718 0.000000 34 H 10.064623 5.530136 6.128882 0.000000 35 H 9.980243 7.868227 7.020495 4.186039 0.000000 36 H 8.634860 6.864897 4.859387 3.970493 5.126508 37 H 6.625235 9.746618 9.768512 4.953096 7.493772 38 H 4.586467 11.771439 11.271273 6.822068 8.480829 39 H 2.674090 14.050132 13.159985 8.994022 9.885050 40 H 2.674129 13.217751 11.199104 8.582395 8.028818 41 H 4.600057 10.739615 8.883718 6.241547 6.196549 42 H 11.056257 5.194190 2.568075 4.799454 6.245797 43 H 11.341568 4.809058 3.515611 4.756479 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622021 2.243465 0.000000 39 H 8.335054 4.695112 2.459675 0.000000 40 H 6.548270 6.336512 4.959113 4.301787 0.000000 41 H 4.130388 4.790744 4.296397 4.958220 2.482534 42 H 2.486074 7.483297 8.843439 10.695986 8.924198 43 H 3.240741 6.969154 8.548233 10.602478 9.506649 41 42 43 41 H 0.000000 42 H 6.570488 0.000000 43 H 7.122586 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276220 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478268842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000496 0.000462 -0.000293 Rot= 1.000000 -0.000009 0.000009 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2469 2416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2479 1746. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 6 cycles NFock= 6 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 0.000000116 0.000000150 -0.000001026 2 9 -0.000000494 0.000001275 -0.000000077 3 9 -0.000000141 0.000001235 0.000000992 4 8 -0.000000217 0.000001350 -0.000000943 5 1 -0.000000061 0.000001208 -0.000001180 6 7 -0.000000181 0.000002053 0.000000283 7 7 0.000000128 0.000002299 -0.000000711 8 7 0.000000014 0.000001552 -0.000000457 9 7 -0.000000089 -0.000000850 0.000000036 10 7 -0.000000224 -0.000004060 0.000000598 11 6 -0.000000187 0.000002103 -0.000001132 12 6 0.000000438 0.000002632 0.000001354 13 6 -0.000000092 0.000001113 0.000000163 14 6 0.000000648 0.000000476 -0.000000222 15 6 -0.000000291 0.000000997 0.000000090 16 6 -0.000000042 0.000000782 -0.000000090 17 6 0.000001055 0.000002262 0.000000538 18 6 0.000000253 0.000000722 0.000001178 19 6 -0.000000223 0.000001488 0.000001116 20 6 0.000000562 0.000001109 0.000000646 21 6 0.000000145 0.000000156 0.000000236 22 6 -0.000000097 -0.000000401 -0.000000555 23 6 -0.000000329 -0.000000706 -0.000000738 24 6 0.000000004 -0.000001088 -0.000000636 25 6 -0.000000077 -0.000001670 0.000000018 26 6 -0.000000162 -0.000002006 -0.000000512 27 6 -0.000000090 -0.000002707 -0.000000449 28 6 -0.000000195 -0.000003105 0.000000044 29 6 -0.000000154 -0.000002307 0.000000854 30 6 -0.000000096 -0.000001962 0.000000330 31 6 -0.000000089 -0.000002833 0.000000945 32 1 0.000000162 0.000002880 -0.000000933 33 1 0.000000224 0.000002018 0.000000631 34 1 0.000000025 0.000000983 -0.000000587 35 1 0.000000252 0.000001318 0.000001091 36 1 0.000000047 0.000000172 0.000000276 37 1 -0.000000190 -0.000001173 -0.000001381 38 1 -0.000000250 -0.000002121 -0.000001079 39 1 -0.000000264 -0.000003030 -0.000000610 40 1 -0.000000035 -0.000002467 0.000001171 41 1 -0.000000057 -0.000001465 0.000000838 42 1 0.000000142 0.000000844 0.000000332 43 1 0.000000111 0.000000775 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004060 RMS 0.000001145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000668 RMS 0.000000156 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 86 106 108 109 DE= -1.34D-08 DEPred=-1.24D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.60D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00000 0.00034 0.00263 0.00337 0.00586 Eigenvalues --- 0.00850 0.01248 0.01471 0.01586 0.01709 Eigenvalues --- 0.01731 0.01811 0.01868 0.01957 0.02044 Eigenvalues --- 0.02090 0.02099 0.02145 0.02158 0.02171 Eigenvalues --- 0.02195 0.02206 0.02217 0.02255 0.02369 Eigenvalues --- 0.02476 0.02537 0.02545 0.02606 0.02696 Eigenvalues --- 0.02996 0.03283 0.04060 0.05109 0.05605 Eigenvalues --- 0.05702 0.05929 0.06622 0.06752 0.07432 Eigenvalues --- 0.07844 0.07962 0.09092 0.10179 0.12287 Eigenvalues --- 0.12922 0.13472 0.14502 0.14729 0.15769 Eigenvalues --- 0.15921 0.15973 0.16013 0.16028 0.16055 Eigenvalues --- 0.16144 0.17184 0.18106 0.20266 0.20627 Eigenvalues --- 0.21833 0.21990 0.22694 0.23044 0.23545 Eigenvalues --- 0.23873 0.24233 0.24558 0.24683 0.24841 Eigenvalues --- 0.25893 0.26849 0.27613 0.28016 0.28879 Eigenvalues --- 0.29678 0.30032 0.30351 0.32078 0.32912 Eigenvalues --- 0.33190 0.33626 0.34354 0.34592 0.34901 Eigenvalues --- 0.35025 0.35211 0.35309 0.35402 0.35433 Eigenvalues --- 0.35484 0.35539 0.35565 0.35831 0.35959 Eigenvalues --- 0.36214 0.36467 0.39295 0.40305 0.42264 Eigenvalues --- 0.42659 0.43827 0.44905 0.45925 0.46162 Eigenvalues --- 0.46396 0.47270 0.48123 0.49292 0.49813 Eigenvalues --- 0.51072 0.51667 0.51817 0.52200 0.53733 Eigenvalues --- 0.54339 0.55324 0.56687 0.59189 0.61871 Eigenvalues --- 0.63929 0.68263 1.29824 Eigenvalue 1 is 1.52D-06 Eigenvector: D88 D87 D86 D85 D57 1 0.35235 0.35139 0.34127 0.34031 -0.22343 D55 D53 D73 D37 D58 1 -0.19143 -0.18676 0.16803 0.14959 -0.13943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.80542254D-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=F Rises=F RFO-DIIS coefs: 1.13908 -0.09459 -0.04448 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00001 -0.00000 2.60646 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00001 0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77794 R23 2.80027 -0.00000 0.00000 0.00001 0.00001 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00001 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74636 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 0.00000 0.00000 2.79263 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 -0.00000 2.58549 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79474 0.00000 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2.00622 -0.00000 -0.00000 0.00000 0.00000 2.00623 A23 2.00184 -0.00000 -0.00001 0.00001 0.00000 2.00185 A24 2.11754 0.00000 0.00001 -0.00001 -0.00000 2.11754 A25 2.10818 -0.00000 0.00000 -0.00002 -0.00001 2.10817 A26 2.03240 -0.00000 0.00000 -0.00000 0.00000 2.03240 A27 2.14727 0.00000 -0.00000 0.00001 0.00001 2.14727 A28 1.94711 -0.00000 0.00000 -0.00001 -0.00000 1.94710 A29 2.07662 -0.00000 0.00001 -0.00001 -0.00001 2.07662 A30 2.10650 0.00000 -0.00001 0.00001 0.00001 2.10651 A31 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A37 2.01645 0.00000 -0.00000 -0.00000 -0.00001 2.01644 A38 2.06567 0.00000 0.00000 0.00000 0.00000 2.06568 A39 2.18132 -0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15504 -0.00000 0.00001 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0.00001 0.00569 D92 -3.12918 -0.00000 0.00001 0.00000 0.00002 -3.12917 D93 3.13595 -0.00000 -0.00001 0.00000 -0.00001 3.13595 D94 -0.00442 -0.00000 -0.00001 0.00000 -0.00001 -0.00442 D95 -0.00444 -0.00000 -0.00001 0.00000 -0.00001 -0.00445 D96 3.13837 0.00000 -0.00001 0.00000 -0.00001 3.13836 D97 -0.00290 0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13206 0.00000 -0.00001 -0.00000 -0.00001 3.13204 D100 -0.00630 0.00000 -0.00001 -0.00000 -0.00001 -0.00630 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13720 0.00000 -0.00001 -0.00000 -0.00001 3.13720 D104 -0.00255 0.00000 -0.00000 0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 0.00000 -0.00000 0.00000 0.00239 D106 -3.14044 0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.388216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636842 5.304904 7.292602 2 9 0 -1.112338 7.929014 3.839661 3 9 0 3.889896 9.619452 3.879461 4 8 0 3.111875 5.625456 4.902875 5 1 0 3.255960 5.387756 3.965271 6 7 0 5.261707 7.451470 0.951920 7 7 0 4.353246 6.048857 2.459975 8 7 0 4.952832 7.085649 3.083774 9 7 0 2.052637 7.543060 8.479011 10 7 0 -0.385701 9.409295 15.450016 11 6 0 4.561715 6.314274 1.182959 12 6 0 5.485947 7.911058 2.171156 13 6 0 4.938226 7.172772 4.535984 14 6 0 3.537396 6.927703 5.062576 15 6 0 2.418964 8.007005 4.925728 16 6 0 1.062348 7.513005 4.591951 17 6 0 0.117052 8.365624 4.153009 18 6 0 0.347532 9.796750 4.257229 19 6 0 1.635711 10.182285 4.203062 20 6 0 2.660507 9.346065 4.363881 21 6 0 3.072415 7.578960 6.295708 22 6 0 2.291737 6.919476 7.363180 23 6 0 1.000720 5.525876 8.868887 24 6 0 1.320338 6.766163 9.349991 25 6 0 0.952470 7.318225 10.667595 26 6 0 0.309049 6.531106 11.632114 27 6 0 -0.038467 7.064089 12.863042 28 6 0 0.260175 8.402490 13.146016 29 6 0 0.906570 9.198314 12.194149 30 6 0 1.248389 8.654666 10.964931 31 6 0 -0.097611 8.960161 14.422270 32 1 0 4.195829 5.665571 0.400364 33 1 0 6.012067 8.815957 2.438642 34 1 0 0.832070 6.462199 4.716987 35 1 0 -0.482269 10.433410 4.558953 36 1 0 3.700071 8.372138 6.689691 37 1 0 0.433037 4.739018 9.343494 38 1 0 0.080669 5.490812 11.427687 39 1 0 -0.535831 6.451550 13.606430 40 1 0 1.135779 10.233631 12.420273 41 1 0 1.748541 9.261494 10.219717 42 1 0 5.324470 8.148075 4.821105 43 1 0 5.582433 6.391164 4.947672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134856 0.000000 3 F 5.944839 5.280295 0.000000 4 O 2.826531 4.927553 4.195795 0.000000 5 H 3.701289 5.055274 4.279777 0.977938 0.000000 6 N 7.612598 7.013954 3.892623 4.854497 4.166800 7 N 5.593443 5.942318 3.870244 2.772730 1.976616 8 N 5.646334 6.170002 2.860614 2.971601 2.557197 9 N 2.567059 5.629351 5.370547 4.193797 5.144625 10 N 9.353080 11.726874 12.337044 11.738512 12.701726 11 C 6.848464 6.469956 4.318179 4.051454 3.210093 12 C 6.916420 6.805997 2.895565 4.280476 3.815593 13 C 4.689031 6.137271 2.741580 2.421642 2.518336 14 C 3.349418 4.911025 2.961339 1.379282 1.911732 15 C 3.676297 3.695364 2.420393 2.480408 2.912646 16 C 3.535431 2.338432 3.597192 2.803583 3.117907 17 C 4.640562 1.341721 3.985131 4.127928 4.330784 18 C 5.572476 2.407077 3.566860 5.045607 5.289936 19 C 5.773570 3.572263 2.345816 4.840815 5.066485 20 C 5.094731 4.064136 1.349370 3.786446 4.022644 21 C 2.868101 4.864861 3.266517 2.399525 3.204060 22 C 1.743764 5.002208 4.688313 2.898313 3.849894 23 C 1.714104 5.960973 7.071002 4.494012 5.399132 24 C 2.543286 6.134645 6.683605 4.928251 5.885732 25 C 3.989035 7.159412 7.746153 6.384395 7.345334 26 C 4.700848 8.043433 9.080968 7.345659 8.292889 27 C 6.077104 9.128127 10.132455 8.680932 9.635023 28 C 6.764075 9.418929 10.026212 9.153879 10.116790 29 C 6.302150 8.688186 8.843734 8.413761 9.367733 30 C 4.985760 7.541159 7.623140 7.028316 7.981120 31 C 8.197645 10.681036 11.290956 10.584892 11.548045 32 H 7.360804 6.717780 5.275498 4.631324 3.697174 33 H 7.418290 7.314826 2.687969 4.966170 4.656102 34 H 2.936117 2.588817 4.474371 2.435612 2.755856 35 H 6.185874 2.680740 4.498896 6.012701 6.307570 36 H 3.745442 5.610553 3.080458 3.329106 4.065247 37 H 2.444489 6.546483 8.100874 5.261278 6.108603 38 H 4.422122 8.058922 9.409123 7.195799 8.110533 39 H 6.774933 9.894697 11.146146 9.473123 10.414474 40 H 7.129966 9.164725 8.994879 9.036122 9.973200 41 H 4.922914 7.117952 6.701670 6.583940 7.509744 42 H 5.271672 6.514885 2.260453 3.356467 3.553949 43 H 4.716604 6.957919 3.798368 2.586885 2.717429 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183130 6.614698 6.142388 0.000000 10 N 15.681871 14.229945 13.668329 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812666 15.414442 12 C 1.322135 2.198686 1.341038 7.191110 14.596202 13 C 3.609408 2.432118 1.454895 4.900121 12.347564 14 C 4.488326 2.865574 2.438045 3.775606 11.377518 15 C 4.917414 3.695366 3.265300 3.602118 10.981494 16 C 5.557718 4.185578 4.194413 4.011335 11.117119 17 C 6.127816 5.116553 5.115308 4.810135 11.356249 18 C 6.369814 5.772571 5.471367 5.080349 11.223468 19 C 5.583469 5.244863 4.673891 5.042130 11.453279 20 C 4.690118 4.166750 3.464521 4.533721 11.497207 21 C 5.776273 4.323725 3.754444 2.409989 9.955403 22 C 7.085760 5.389733 5.042060 1.300424 8.874953 23 C 9.194688 7.251696 7.177717 2.308152 7.766233 24 C 9.302238 7.562102 7.250004 1.377838 6.863456 25 C 10.629282 8.974498 8.577374 2.459842 5.388397 26 C 11.808575 10.035748 9.744043 3.742488 4.831462 27 C 13.042881 11.337621 10.979418 4.880765 3.508988 28 C 13.214225 11.682650 11.180511 5.072720 2.596002 29 C 12.182216 10.795963 10.189923 4.225588 3.509295 30 C 10.854252 9.421500 8.848579 2.839416 4.832774 31 C 14.575622 13.091307 12.553178 6.477196 1.158007 32 H 2.151684 2.100877 3.128955 8.566374 16.170897 33 H 2.152953 3.226296 2.128882 7.333717 14.511353 34 H 5.897124 4.202813 4.476243 4.100106 11.196708 35 H 7.409178 6.856546 6.551640 5.490603 10.939534 36 H 6.017338 4.869782 4.028289 2.569644 9.721755 37 H 10.054450 8.029107 8.069654 3.351579 7.731198 38 H 11.850275 9.949181 9.792975 4.098179 5.634815 39 H 13.955210 12.178206 11.885024 5.846536 3.488496 40 H 12.501473 11.272620 10.566452 4.859357 3.489094 41 H 10.075246 8.793130 8.119327 2.464863 5.650917 42 H 3.931894 3.305288 2.070069 4.944816 12.131385 43 H 4.146462 2.795838 2.086342 5.124127 12.450983 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481603 2.537219 0.000000 14 C 4.059181 3.622726 1.516470 0.000000 15 C 4.633038 4.123501 2.682261 1.560292 0.000000 16 C 5.030284 5.058352 3.891185 2.586490 1.481840 17 C 5.725755 5.741028 4.981293 3.820168 2.454486 18 C 6.272011 5.857546 5.295039 4.365232 2.817962 19 C 5.713496 4.910340 4.480470 3.866197 2.422308 20 C 4.787965 3.853621 3.152907 2.665630 1.472106 21 C 5.473358 4.790340 2.596703 1.470020 1.577044 22 C 6.611672 6.176029 3.880863 2.616203 2.672093 23 C 8.507394 8.406305 6.081962 4.784125 4.869899 24 C 8.798360 8.378470 6.035653 4.829428 4.724486 25 C 10.197691 9.648490 7.314647 6.184707 5.966076 26 C 11.283485 10.872639 8.496828 7.330645 7.183706 27 C 12.575701 12.064532 9.701504 8.582114 8.362357 28 C 12.883270 12.165433 9.875678 8.846309 8.508226 29 C 11.955086 11.094508 8.888451 7.933238 7.519076 30 C 10.589738 9.789808 7.559250 6.561993 6.185603 31 C 14.282486 13.504315 11.238018 10.244415 9.870459 32 H 1.080343 3.137247 4.463872 4.874702 5.396154 33 H 3.152567 1.080367 2.872636 4.071183 4.444142 34 H 5.140183 5.499001 4.171113 2.766751 2.224461 35 H 7.335284 6.905319 6.325666 5.357361 3.799884 36 H 5.941493 4.880483 2.758616 2.181825 2.210458 37 H 9.280180 9.329318 7.023676 5.723080 5.842970 38 H 11.212151 10.988994 8.597698 7.384325 7.353524 39 H 13.429313 13.006055 10.618778 9.477096 9.300797 40 H 12.384491 11.373773 9.273051 8.416213 7.922918 41 H 9.912772 8.976147 6.844097 5.936555 5.481745 42 H 4.144964 2.665424 1.087058 2.177441 2.910810 43 H 3.901390 3.166769 1.093344 2.117370 3.552318 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416297 1.453309 0.000000 19 C 2.757723 2.368352 1.345725 0.000000 20 C 2.442589 2.734026 2.358887 1.332417 0.000000 21 C 2.635813 3.734190 4.061894 3.636013 2.650336 22 C 3.089237 4.138333 4.658924 4.589405 3.875580 23 C 4.716424 5.575351 6.319367 6.622332 6.135455 24 C 4.823202 5.569093 6.005583 6.185485 5.771762 25 C 6.079759 6.650925 6.899408 7.103510 6.838592 26 C 7.148111 7.703203 8.065658 8.383434 8.141288 27 C 8.356092 8.808113 9.037502 9.355280 9.204760 28 C 8.637517 8.994222 8.997896 9.221508 9.153023 29 C 7.788321 8.122601 7.979057 8.084387 8.025660 30 C 6.477104 6.911277 6.863612 6.943091 6.785718 31 C 10.003746 10.288696 10.209117 10.436963 10.436825 32 H 5.549875 6.165148 6.837502 6.435481 5.622518 33 H 5.552850 6.155734 6.029609 4.912487 3.901348 34 H 1.082984 2.110059 3.400792 3.840442 3.432863 35 H 3.303890 2.190825 1.088550 2.162304 3.331279 36 H 3.477960 4.390083 4.380172 3.704260 2.727383 37 H 5.537887 6.339815 7.173427 7.582850 7.140241 38 H 7.195849 7.822199 8.368260 8.753472 8.450792 39 H 9.216382 9.667321 9.968863 10.346850 10.198995 40 H 8.287932 8.536680 8.212641 8.232565 8.247304 41 H 5.932944 6.345809 6.148218 6.087752 5.927027 42 H 4.315265 5.254607 5.273140 4.257574 2.956507 43 H 4.670786 5.865184 6.283226 5.523012 4.196415 21 22 23 24 25 21 C 0.000000 22 C 1.477794 0.000000 23 C 3.889515 2.424046 0.000000 24 C 3.613732 2.216875 1.368185 0.000000 25 C 4.865753 3.587728 2.539723 1.475188 0.000000 26 C 6.100117 4.722889 3.020649 2.507199 1.401372 27 C 7.285091 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488821 5.518156 4.955102 3.765076 2.422232 30 C 5.126974 4.131836 3.774131 2.485890 1.400732 31 C 8.831635 7.726844 6.621232 5.705455 4.230391 32 H 6.299063 7.326572 9.052298 9.464437 10.893423 33 H 5.004865 6.456669 8.791262 8.601205 9.775398 34 H 2.959504 3.056480 4.259509 4.668568 6.013071 35 H 4.878523 5.282663 6.697661 6.296994 7.005595 36 H 1.085497 2.132421 4.487382 3.914010 4.948107 37 H 4.931590 3.482930 1.080120 2.212840 2.945396 38 H 6.296675 4.842532 2.719408 2.734981 2.162686 39 H 8.230258 6.869662 5.065785 4.654204 3.406304 40 H 6.950405 6.155814 5.898605 4.635086 3.406622 41 H 4.470057 3.733619 4.042130 2.677023 2.147235 42 H 2.751381 4.143558 6.477290 6.201094 7.347414 43 H 3.086787 4.116125 6.092352 6.138933 7.417111 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400207 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415988 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916728 13.236444 13.617332 12.743345 11.368032 33 H 11.057346 12.179743 12.161542 11.017360 9.768125 34 H 6.935221 8.214519 8.668352 7.962401 6.634534 35 H 8.116882 8.972579 8.855140 7.858152 6.869910 36 H 6.270245 7.334706 7.315595 6.227782 4.936420 37 H 2.909422 4.244466 5.282999 5.313736 4.315802 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408779 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393574 2.147391 1.083391 42 H 8.611556 9.726710 9.747613 8.659251 7.390377 43 H 8.515277 9.731415 9.979215 9.069467 7.753373 31 32 33 34 35 31 C 0.000000 32 H 15.030029 0.000000 33 H 13.452000 4.168720 0.000000 34 H 10.064623 5.530164 6.128899 0.000000 35 H 9.980152 7.868338 7.020561 4.186045 0.000000 36 H 8.634867 6.864904 4.859396 3.970498 5.126485 37 H 6.625224 9.746623 9.768520 4.953095 7.493711 38 H 4.586468 11.771445 11.271247 6.822147 8.480900 39 H 2.674091 14.050143 13.159972 8.994079 9.885085 40 H 2.674129 13.217764 11.199150 8.582340 8.028595 41 H 4.600057 10.739626 8.883766 6.241475 6.196301 42 H 11.056257 5.194189 2.568070 4.799445 6.245775 43 H 11.341546 4.809071 3.515599 4.756491 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.621987 2.243484 0.000000 39 H 8.335034 4.695114 2.459676 0.000000 40 H 6.548306 6.336496 4.959114 4.301788 0.000000 41 H 4.130436 4.790730 4.296397 4.958221 2.482534 42 H 2.486060 7.483301 8.843383 10.695946 8.924239 43 H 3.240707 6.969155 8.548137 10.602400 9.506685 41 42 43 41 H 0.000000 42 H 6.570539 0.000000 43 H 7.122639 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276217 0.0637682 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472606294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000107 0.000066 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 0.000000182 -0.000001404 2 9 0.000000253 0.000001484 -0.000000072 3 9 0.000000362 0.000001398 0.000001456 4 8 0.000000014 0.000000337 -0.000000526 5 1 0.000000032 0.000001233 -0.000001129 6 7 -0.000000054 0.000002706 0.000000289 7 7 -0.000000122 0.000001870 -0.000000589 8 7 -0.000000263 0.000001985 -0.000000224 9 7 -0.000000080 -0.000000822 -0.000000512 10 7 -0.000000211 -0.000004074 0.000000590 11 6 0.000000439 0.000002317 -0.000000312 12 6 0.000000625 0.000001865 0.000000287 13 6 -0.000000089 0.000000500 -0.000000335 14 6 0.000000096 0.000002470 -0.000000194 15 6 0.000000118 -0.000000290 -0.000000304 16 6 0.000000171 0.000001356 0.000000268 17 6 -0.000000179 0.000001655 0.000000341 18 6 0.000000087 0.000001104 0.000001198 19 6 0.000000504 0.000000779 0.000000814 20 6 -0.000000203 0.000001815 0.000000560 21 6 -0.000000467 -0.000000514 0.000000552 22 6 0.000000452 -0.000000095 -0.000000278 23 6 0.000000059 -0.000000801 -0.000000873 24 6 -0.000000182 -0.000001195 -0.000000364 25 6 -0.000000102 -0.000001622 0.000000012 26 6 -0.000000133 -0.000001919 -0.000000570 27 6 0.000000009 -0.000002138 -0.000000275 28 6 -0.000000291 -0.000003104 0.000000431 29 6 -0.000000283 -0.000002645 0.000001051 30 6 -0.000000107 -0.000001946 0.000000467 31 6 0.000000054 -0.000003067 0.000000448 32 1 0.000000016 0.000003024 -0.000000939 33 1 0.000000021 0.000002090 0.000000656 34 1 -0.000000018 0.000001187 -0.000000561 35 1 0.000000290 0.000001286 0.000001347 36 1 -0.000000118 0.000000325 0.000000207 37 1 -0.000000289 -0.000001134 -0.000001357 38 1 -0.000000274 -0.000002156 -0.000001114 39 1 -0.000000262 -0.000002980 -0.000000661 40 1 -0.000000073 -0.000002515 0.000001168 41 1 -0.000000030 -0.000001487 0.000000678 42 1 0.000000161 0.000000935 0.000000305 43 1 0.000000039 0.000000601 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004074 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000834 RMS 0.000000156 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 86 106 108 110 DE= 1.77D-11 DEPred=-2.39D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 3.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00004 0.00019 0.00197 0.00291 0.00629 Eigenvalues --- 0.00921 0.01280 0.01438 0.01560 0.01669 Eigenvalues --- 0.01767 0.01854 0.01877 0.01948 0.02043 Eigenvalues --- 0.02088 0.02094 0.02145 0.02163 0.02171 Eigenvalues --- 0.02194 0.02205 0.02217 0.02258 0.02346 Eigenvalues --- 0.02473 0.02526 0.02544 0.02587 0.02650 Eigenvalues --- 0.02809 0.03114 0.03816 0.05035 0.05367 Eigenvalues --- 0.05691 0.05889 0.06630 0.06742 0.07447 Eigenvalues --- 0.07874 0.07975 0.08968 0.10300 0.10919 Eigenvalues --- 0.12783 0.13157 0.14320 0.14701 0.15748 Eigenvalues --- 0.15884 0.15975 0.16011 0.16028 0.16068 Eigenvalues --- 0.16141 0.17159 0.18024 0.19057 0.20465 Eigenvalues --- 0.21751 0.21956 0.22515 0.22848 0.23425 Eigenvalues --- 0.23769 0.24190 0.24493 0.24761 0.24807 Eigenvalues --- 0.25928 0.26598 0.27176 0.27775 0.28866 Eigenvalues --- 0.29724 0.30055 0.30396 0.31521 0.32307 Eigenvalues --- 0.33149 0.33414 0.34388 0.34610 0.34906 Eigenvalues --- 0.35025 0.35272 0.35327 0.35410 0.35448 Eigenvalues --- 0.35493 0.35530 0.35561 0.35810 0.35945 Eigenvalues --- 0.36215 0.36548 0.39233 0.39971 0.42250 Eigenvalues --- 0.42671 0.43984 0.44446 0.45923 0.46014 Eigenvalues --- 0.46468 0.46573 0.48123 0.49062 0.49671 Eigenvalues --- 0.50222 0.51532 0.51844 0.52132 0.53637 Eigenvalues --- 0.54338 0.54979 0.56248 0.59115 0.60736 Eigenvalues --- 0.64016 0.68544 1.29831 Eigenvalue 1 is 3.76D-05 Eigenvector: D87 D85 D88 D86 D77 1 0.31274 0.30236 0.29138 0.28100 0.23431 D79 D78 D75 D80 D76 1 0.22755 0.21676 0.21179 0.21000 0.19423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.22369399D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40279 0.54929 0.01075 0.03717 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60646 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 -0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77794 -0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74636 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 -0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 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0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.964208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636881 5.304894 7.292621 2 9 0 -1.112322 7.928955 3.839620 3 9 0 3.889907 9.619465 3.879522 4 8 0 3.111899 5.625454 4.902896 5 1 0 3.255973 5.387752 3.965291 6 7 0 5.261663 7.451506 0.951917 7 7 0 4.353228 6.048879 2.459973 8 7 0 4.952817 7.085670 3.083771 9 7 0 2.052643 7.543062 8.479017 10 7 0 -0.385709 9.409302 15.450017 11 6 0 4.561680 6.314305 1.182957 12 6 0 5.485916 7.911088 2.171152 13 6 0 4.938232 7.172778 4.535982 14 6 0 3.537408 6.927706 5.062587 15 6 0 2.418963 8.006995 4.925732 16 6 0 1.062357 7.512980 4.591950 17 6 0 0.117058 8.365583 4.152979 18 6 0 0.347524 9.796711 4.257182 19 6 0 1.635699 10.182265 4.203029 20 6 0 2.660500 9.346056 4.363886 21 6 0 3.072421 7.578964 6.295716 22 6 0 2.291754 6.919475 7.363191 23 6 0 1.000754 5.525866 8.868903 24 6 0 1.320352 6.766161 9.350001 25 6 0 0.952475 7.318226 10.667602 26 6 0 0.308974 6.531134 11.632089 27 6 0 -0.038544 7.064120 12.863015 28 6 0 0.260174 8.402497 13.146019 29 6 0 0.906644 9.198295 12.194183 30 6 0 1.248466 8.654645 10.964966 31 6 0 -0.097615 8.960171 14.422270 32 1 0 4.195786 5.665608 0.400362 33 1 0 6.012032 8.815990 2.438637 34 1 0 0.832085 6.462175 4.717002 35 1 0 -0.482288 10.433367 4.558883 36 1 0 3.700062 8.372157 6.689690 37 1 0 0.433087 4.738999 9.343515 38 1 0 0.080526 5.490860 11.427636 39 1 0 -0.535971 6.451601 13.606376 40 1 0 1.135910 10.233595 12.420328 41 1 0 1.748675 9.261454 10.219775 42 1 0 5.324485 8.148076 4.821108 43 1 0 5.582441 6.391162 4.947652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134882 0.000000 3 F 5.944820 5.280313 0.000000 4 O 2.826521 4.927546 4.195797 0.000000 5 H 3.701277 5.055245 4.279792 0.977938 0.000000 6 N 7.612589 7.013876 3.892638 4.854502 4.166809 7 N 5.593437 5.942251 3.870254 2.772734 1.976623 8 N 5.646327 6.169954 2.860614 2.971603 2.557201 9 N 2.567058 5.629380 5.370506 4.193792 5.144617 10 N 9.353082 11.726922 12.336993 11.738506 12.701718 11 C 6.848457 6.469872 4.318197 4.051460 3.210102 12 C 6.916412 6.805942 2.895570 4.280479 3.815600 13 C 4.689026 6.137257 2.741569 2.421638 2.518333 14 C 3.349414 4.911021 2.961327 1.379283 1.911733 15 C 3.676297 3.695362 2.420390 2.480407 2.912639 16 C 3.535441 2.338431 3.597203 2.803581 3.117891 17 C 4.640584 1.341720 3.985145 4.127924 4.330761 18 C 5.572499 2.407077 3.566864 5.045602 5.289914 19 C 5.773588 3.572267 2.345816 4.840817 5.066474 20 C 5.094730 4.064138 1.349371 3.786446 4.022641 21 C 2.868098 4.864871 3.266484 2.399522 3.204057 22 C 1.743763 5.002233 4.688282 2.898307 3.849886 23 C 1.714104 5.961008 7.070974 4.494004 5.399121 24 C 2.543286 6.134679 6.683568 4.928245 5.885724 25 C 3.989037 7.159449 7.746110 6.384389 7.345325 26 C 4.700849 8.043417 9.080922 7.345658 8.292884 27 C 6.077106 9.128121 10.132406 8.680930 9.635017 28 C 6.764077 9.418973 10.026163 9.153873 10.116782 29 C 6.302153 8.688277 8.843688 8.413751 9.367724 30 C 4.985761 7.541253 7.623097 7.028306 7.981111 31 C 8.197648 10.681082 11.290905 10.584886 11.548037 32 H 7.360798 6.717681 5.275519 4.631332 3.697184 33 H 7.418281 7.314779 2.687961 4.966171 4.656108 34 H 2.936121 2.588814 4.474386 2.435613 2.755846 35 H 6.185905 2.680739 4.498895 6.012699 6.307549 36 H 3.745443 5.610558 3.080399 3.329106 4.065247 37 H 2.444488 6.546523 8.100849 5.261267 6.108589 38 H 4.422123 8.058857 9.409079 7.195802 8.110530 39 H 6.774934 9.894659 11.146096 9.473123 10.414468 40 H 7.129968 9.164849 8.994833 9.036111 9.973190 41 H 4.922915 7.118092 6.701631 6.583926 7.509733 42 H 5.271668 6.514892 2.260439 3.356464 3.553949 43 H 4.716599 6.957901 3.798357 2.586869 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142385 0.000000 10 N 15.681858 14.229940 13.668327 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414430 12 C 1.322135 2.198687 1.341038 7.191103 14.596194 13 C 3.609407 2.432117 1.454894 4.900128 12.347572 14 C 4.488321 2.865571 2.438041 3.775604 11.377515 15 C 4.917389 3.695344 3.265283 3.602119 10.981495 16 C 5.557678 4.185541 4.194386 4.011342 11.117129 17 C 6.127747 5.116495 5.115265 4.810159 11.356284 18 C 6.369735 5.772510 5.471321 5.080379 11.223514 19 C 5.583402 5.244815 4.673854 5.042153 11.453310 20 C 4.690085 4.166724 3.464499 4.533716 11.497203 21 C 5.776263 4.323719 3.754439 2.409988 9.955402 22 C 7.085750 5.389728 5.042055 1.300423 8.874953 23 C 9.194678 7.251690 7.177712 2.308151 7.766235 24 C 9.302228 7.562097 7.250001 1.377838 6.863456 25 C 10.629270 8.974493 8.577371 2.459842 5.388398 26 C 11.808568 10.035749 9.744050 3.742492 4.831461 27 C 13.042872 11.337621 10.979424 4.880767 3.508986 28 C 13.214212 11.682645 11.180508 5.072720 2.596002 29 C 12.182200 10.795953 10.189911 4.225585 3.509296 30 C 10.854236 9.421490 8.848567 2.839412 4.832775 31 C 14.575608 13.091302 12.553174 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170883 33 H 2.152953 3.226296 2.128883 7.333709 14.511344 34 H 5.897101 4.202790 4.476228 4.100102 11.196705 35 H 7.409094 6.856484 6.551595 5.490645 10.939599 36 H 6.017328 4.869779 4.028286 2.569646 9.721755 37 H 10.054439 8.029099 8.069647 3.351580 7.731204 38 H 11.850274 9.949188 9.792993 4.098186 5.634812 39 H 13.955204 12.178208 11.885035 5.846540 3.488493 40 H 12.501453 11.272607 10.566433 4.859352 3.489096 41 H 10.075227 8.793114 8.119305 2.464854 5.650919 42 H 3.931895 3.305288 2.070069 4.944824 12.131393 43 H 4.146460 2.795830 2.086341 5.124147 12.451010 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633012 4.123483 2.682264 1.560292 0.000000 16 C 5.030240 5.058323 3.891180 2.586489 1.481837 17 C 5.725682 5.740979 4.981284 3.820166 2.454485 18 C 6.271931 5.857489 5.295031 4.365229 2.817961 19 C 5.713433 4.910289 4.480468 3.866198 2.422313 20 C 4.787934 3.853594 3.152906 2.665627 1.472106 21 C 5.473350 4.790333 2.596709 1.470019 1.577046 22 C 6.611664 6.176021 3.880866 2.616200 2.672095 23 C 8.507386 8.406297 6.081962 4.784121 4.869899 24 C 8.798351 8.378463 6.035658 4.829425 4.724486 25 C 10.197682 9.648483 7.314655 6.184705 5.966076 26 C 11.283478 10.872641 8.496850 7.330649 7.183693 27 C 12.575692 12.064532 9.701525 8.582116 8.362345 28 C 12.883259 12.165425 9.875686 8.846307 8.508227 29 C 11.955073 11.094493 8.888445 7.933230 7.519088 30 C 10.589726 9.789792 7.559242 6.561985 6.185618 31 C 14.282474 13.504306 11.238026 10.244412 9.870459 32 H 1.080343 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071178 4.444126 34 H 5.140158 5.498986 4.171111 2.766753 2.224459 35 H 7.335200 6.905260 6.325662 5.357362 3.799884 36 H 5.941485 4.880475 2.758628 2.181824 2.210454 37 H 9.280171 9.329309 7.023673 5.723075 5.842970 38 H 11.212148 10.989005 8.597735 7.384335 7.353501 39 H 13.429306 13.006059 10.618806 9.477100 9.300778 40 H 12.384476 11.373751 9.273035 8.416202 7.922938 41 H 9.912758 8.976123 6.844074 5.936542 5.481774 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734201 4.061907 3.636026 2.650332 22 C 3.089247 4.138356 4.658949 4.589426 3.875578 23 C 4.716434 5.575379 6.319398 6.622356 6.135454 24 C 4.823209 5.569120 6.005616 6.185509 5.771758 25 C 6.079766 6.650954 6.899444 7.103535 6.838587 26 C 7.148088 7.703189 8.065651 8.383430 8.141267 27 C 8.356074 8.808106 9.037503 9.355281 9.204741 28 C 8.637525 8.994255 8.997938 9.221536 9.153018 29 C 7.788355 8.122672 7.979141 8.084445 8.025671 30 C 6.477142 6.911353 6.863700 6.943153 6.785731 31 C 10.003754 10.288730 10.209161 10.436991 10.436820 32 H 5.549826 6.165064 6.837411 6.435411 5.622484 33 H 5.552826 6.155692 6.029558 4.912440 3.901322 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303889 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390087 4.380179 3.704264 2.727368 37 H 5.537898 6.339846 7.173461 7.582876 7.140241 38 H 7.195802 7.822148 8.368216 8.753444 8.450761 39 H 9.216348 9.667290 9.968839 10.346833 10.198967 40 H 8.287983 8.536779 8.212757 8.232645 8.247325 41 H 5.933011 6.345926 6.148353 6.087848 5.927059 42 H 4.315276 5.254617 5.273154 4.257592 2.956523 43 H 4.670778 5.865173 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020648 2.507200 1.401372 27 C 7.285093 5.974886 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207416 4.267474 2.792396 29 C 6.488816 5.518154 4.955106 3.765077 2.422232 30 C 5.126968 4.131833 3.774135 2.485890 1.400732 31 C 8.831634 7.726844 6.621235 5.705456 4.230391 32 H 6.299054 7.326563 9.052290 9.464427 10.893412 33 H 5.004857 6.456661 8.791254 8.601197 9.775391 34 H 2.959504 3.056481 4.259508 4.668564 6.013066 35 H 4.878541 5.282697 6.697705 6.297040 7.005647 36 H 1.085497 2.132422 4.487383 3.914013 4.948110 37 H 4.931588 3.482929 1.080121 2.212841 2.945400 38 H 6.296683 4.842538 2.719404 2.734983 2.162687 39 H 8.230261 6.869665 5.065783 4.654205 3.406304 40 H 6.950397 6.155810 5.898610 4.635086 3.406622 41 H 4.470047 3.733613 4.042135 2.677023 2.147235 42 H 2.751390 4.143562 6.477290 6.201100 7.347422 43 H 3.086803 4.116135 6.092357 6.138950 7.417133 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916716 13.236431 13.617320 12.743333 11.368021 33 H 11.057350 12.179744 12.161533 11.017341 9.768105 34 H 6.935188 8.214491 8.668349 7.962421 6.634558 35 H 8.116881 8.972588 8.855201 7.858265 6.870026 36 H 6.270259 7.334717 7.315596 6.227771 4.936407 37 H 2.909419 4.244467 5.283006 5.313745 4.315811 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611580 9.726731 9.747621 8.659244 7.390368 43 H 8.515324 9.731460 9.979240 9.069470 7.753372 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451990 4.168720 0.000000 34 H 10.064620 5.530134 6.128886 0.000000 35 H 9.980215 7.868240 7.020509 4.186042 0.000000 36 H 8.634866 6.864896 4.859386 3.970495 5.126498 37 H 6.625231 9.746614 9.768511 4.953096 7.493759 38 H 4.586468 11.771435 11.271262 6.822089 8.480854 39 H 2.674091 14.050129 13.159980 8.994035 9.885063 40 H 2.674128 13.217751 11.199122 8.582375 8.028748 41 H 4.600057 10.739616 8.883735 6.241524 6.196473 42 H 11.056264 5.194190 2.568073 4.799455 6.245793 43 H 11.341571 4.809063 3.515607 4.756483 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622012 2.243469 0.000000 39 H 8.335051 4.695111 2.459675 0.000000 40 H 6.548286 6.336507 4.959113 4.301787 0.000000 41 H 4.130407 4.790741 4.296397 4.958221 2.482534 42 H 2.486073 7.483297 8.843422 10.695976 8.924220 43 H 3.240739 6.969153 8.548205 10.602459 9.506673 41 42 43 41 H 0.000000 42 H 6.570512 0.000000 43 H 7.122614 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276226 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483009101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000082 -0.000049 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000103 -0.000000139 -0.000001061 2 9 0.000000052 0.000001531 0.000000047 3 9 0.000000114 0.000001330 0.000001020 4 8 -0.000000038 0.000000852 -0.000000947 5 1 -0.000000013 0.000001302 -0.000000912 6 7 0.000000168 0.000002649 -0.000000039 7 7 0.000000100 0.000001999 -0.000000647 8 7 0.000000080 0.000001690 -0.000000234 9 7 -0.000000033 -0.000000699 -0.000000051 10 7 -0.000000188 -0.000003817 0.000000804 11 6 0.000000072 0.000002446 -0.000000515 12 6 0.000000172 0.000002078 0.000000406 13 6 0.000000057 0.000001019 -0.000000066 14 6 0.000000036 0.000000945 -0.000000310 15 6 0.000000122 0.000000823 0.000000306 16 6 0.000000027 0.000001151 -0.000000080 17 6 0.000000196 0.000001264 0.000000278 18 6 0.000000096 0.000001422 0.000000902 19 6 0.000000196 0.000001149 0.000001206 20 6 0.000000216 0.000001212 0.000000799 21 6 0.000000008 0.000000271 0.000000008 22 6 -0.000000028 -0.000000199 -0.000000350 23 6 -0.000000171 -0.000000853 -0.000000992 24 6 -0.000000101 -0.000001139 -0.000000390 25 6 -0.000000131 -0.000001690 -0.000000159 26 6 -0.000000210 -0.000002131 -0.000000534 27 6 -0.000000192 -0.000002571 -0.000000244 28 6 -0.000000167 -0.000002804 0.000000364 29 6 -0.000000129 -0.000002388 0.000000783 30 6 -0.000000065 -0.000001799 0.000000479 31 6 -0.000000113 -0.000003465 0.000000388 32 1 0.000000110 0.000002916 -0.000000838 33 1 0.000000185 0.000001908 0.000000683 34 1 0.000000029 0.000001087 -0.000000575 35 1 0.000000192 0.000001179 0.000001288 36 1 0.000000044 -0.000000004 0.000000392 37 1 -0.000000177 -0.000001060 -0.000001364 38 1 -0.000000184 -0.000002015 -0.000001021 39 1 -0.000000201 -0.000002994 -0.000000620 40 1 -0.000000075 -0.000002515 0.000001162 41 1 -0.000000047 -0.000001501 0.000000754 42 1 0.000000076 0.000000788 0.000000340 43 1 0.000000020 0.000000774 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003817 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 111 DE= -6.64D-11 DEPred=-6.96D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00003 0.00022 0.00198 0.00257 0.00668 Eigenvalues --- 0.00892 0.01217 0.01423 0.01563 0.01705 Eigenvalues --- 0.01773 0.01809 0.01862 0.01928 0.02037 Eigenvalues --- 0.02084 0.02095 0.02145 0.02165 0.02172 Eigenvalues --- 0.02191 0.02205 0.02216 0.02265 0.02285 Eigenvalues --- 0.02486 0.02534 0.02541 0.02592 0.02702 Eigenvalues --- 0.02819 0.03049 0.03783 0.05088 0.05459 Eigenvalues --- 0.05686 0.05886 0.06608 0.06742 0.07437 Eigenvalues --- 0.07779 0.08021 0.09046 0.10290 0.11413 Eigenvalues --- 0.12829 0.13122 0.14395 0.14736 0.15749 Eigenvalues --- 0.15849 0.15973 0.16014 0.16022 0.16072 Eigenvalues --- 0.16151 0.17127 0.18013 0.19784 0.20379 Eigenvalues --- 0.21516 0.21933 0.22542 0.22896 0.23349 Eigenvalues --- 0.23797 0.24171 0.24411 0.24527 0.24849 Eigenvalues --- 0.25973 0.26339 0.27301 0.28497 0.28826 Eigenvalues --- 0.29153 0.30256 0.30469 0.31484 0.32398 Eigenvalues --- 0.33132 0.33683 0.34304 0.34596 0.34911 Eigenvalues --- 0.35012 0.35274 0.35327 0.35415 0.35475 Eigenvalues --- 0.35499 0.35514 0.35561 0.35839 0.35957 Eigenvalues --- 0.36212 0.36874 0.39156 0.40012 0.42279 Eigenvalues --- 0.42683 0.44277 0.44710 0.45911 0.46083 Eigenvalues --- 0.46242 0.46420 0.48041 0.48904 0.49694 Eigenvalues --- 0.50104 0.51506 0.51832 0.52170 0.53353 Eigenvalues --- 0.54338 0.54987 0.56308 0.59215 0.61071 Eigenvalues --- 0.64048 0.69253 1.29783 Eigenvalue 1 is 3.26D-05 Eigenvector: D87 D88 D85 D86 D79 1 0.44433 0.44029 0.41440 0.41036 0.15965 D75 D77 D80 D76 D78 1 0.14917 0.14119 0.13386 0.12339 0.11540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.84019209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: -0.15656 0.33096 0.82560 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 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1.79475 0.00000 -0.00000 0.00000 -0.00000 1.79475 A4 1.79492 0.00000 -0.00000 0.00000 -0.00000 1.79492 A5 1.91209 0.00000 -0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 -0.00000 0.00000 0.00000 2.14199 A15 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 -0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 -0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 0.00000 0.00000 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0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.936726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636897 5.304886 7.292627 2 9 0 -1.112320 7.928957 3.839636 3 9 0 3.889911 9.619462 3.879527 4 8 0 3.111900 5.625451 4.902894 5 1 0 3.255968 5.387752 3.965287 6 7 0 5.261655 7.451513 0.951913 7 7 0 4.353214 6.048886 2.459967 8 7 0 4.952812 7.085670 3.083766 9 7 0 2.052648 7.543059 8.479017 10 7 0 -0.385729 9.409311 15.450006 11 6 0 4.561664 6.314316 1.182950 12 6 0 5.485916 7.911087 2.171150 13 6 0 4.938234 7.172773 4.535978 14 6 0 3.537412 6.927702 5.062587 15 6 0 2.418967 8.006993 4.925737 16 6 0 1.062360 7.512980 4.591959 17 6 0 0.117062 8.365584 4.152990 18 6 0 0.347529 9.796711 4.257191 19 6 0 1.635705 10.182266 4.203035 20 6 0 2.660505 9.346054 4.363891 21 6 0 3.072430 7.578958 6.295718 22 6 0 2.291763 6.919470 7.363194 23 6 0 1.000766 5.525860 8.868908 24 6 0 1.320359 6.766158 9.350002 25 6 0 0.952477 7.318226 10.667601 26 6 0 0.308975 6.531134 11.632088 27 6 0 -0.038548 7.064122 12.863011 28 6 0 0.260164 8.402501 13.146013 29 6 0 0.906635 9.198299 12.194176 30 6 0 1.248462 8.654646 10.964962 31 6 0 -0.097630 8.960177 14.422262 32 1 0 4.195762 5.665625 0.400354 33 1 0 6.012039 8.815984 2.438637 34 1 0 0.832087 6.462175 4.717012 35 1 0 -0.482282 10.433368 4.558892 36 1 0 3.700074 8.372150 6.689691 37 1 0 0.433102 4.738992 9.343521 38 1 0 0.080531 5.490859 11.427637 39 1 0 -0.535975 6.451603 13.606373 40 1 0 1.135897 10.233600 12.420320 41 1 0 1.748672 9.261455 10.219772 42 1 0 5.324490 8.148070 4.821106 43 1 0 5.582444 6.391155 4.947643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944820 5.280314 0.000000 4 O 2.826521 4.927544 4.195796 0.000000 5 H 3.701277 5.055240 4.279791 0.977938 0.000000 6 N 7.612590 7.013875 3.892635 4.854503 4.166811 7 N 5.593435 5.942240 3.870247 2.772733 1.976622 8 N 5.646326 6.169952 2.860611 2.971603 2.557202 9 N 2.567059 5.629370 5.370502 4.193793 5.144618 10 N 9.353082 11.726895 12.336986 11.738508 12.701719 11 C 6.848457 6.469863 4.318190 4.051460 3.210103 12 C 6.916412 6.805944 2.895570 4.280480 3.815602 13 C 4.689024 6.137256 2.741568 2.421638 2.518334 14 C 3.349413 4.911021 2.961327 1.379283 1.911733 15 C 3.676301 3.695361 2.420390 2.480408 2.912638 16 C 3.535446 2.338431 3.597203 2.803580 3.117888 17 C 4.640591 1.341721 3.985145 4.127922 4.330756 18 C 5.572507 2.407077 3.566864 5.045601 5.289910 19 C 5.773596 3.572268 2.345816 4.840818 5.066472 20 C 5.094733 4.064138 1.349370 3.786446 4.022638 21 C 2.868098 4.864871 3.266483 2.399523 3.204056 22 C 1.743763 5.002230 4.688280 2.898308 3.849886 23 C 1.714104 5.961005 7.070973 4.494004 5.399121 24 C 2.543286 6.134669 6.683565 4.928246 5.885724 25 C 3.989037 7.159433 7.746106 6.384391 7.345326 26 C 4.700849 8.043401 9.080918 7.345659 8.292884 27 C 6.077105 9.128101 10.132401 8.680932 9.635017 28 C 6.764077 9.418950 10.026157 9.153875 10.116782 29 C 6.302153 8.688254 8.843682 8.413753 9.367724 30 C 4.985761 7.541233 7.623091 7.028307 7.981111 31 C 8.197648 10.681057 11.290899 10.584888 11.548037 32 H 7.360799 6.717668 5.275511 4.631332 3.697185 33 H 7.418281 7.314787 2.687967 4.966173 4.656110 34 H 2.936124 2.588814 4.474386 2.435612 2.755844 35 H 6.185916 2.680738 4.498895 6.012700 6.307545 36 H 3.745442 5.610559 3.080397 3.329106 4.065247 37 H 2.444488 6.546522 8.100848 5.261267 6.108589 38 H 4.422123 8.058845 9.409076 7.195804 8.110530 39 H 6.774934 9.894641 11.146091 9.473124 10.414469 40 H 7.129968 9.164824 8.994827 9.036112 9.973190 41 H 4.922916 7.118073 6.701625 6.583928 7.509733 42 H 5.271665 6.514892 2.260438 3.356464 3.553950 43 H 4.716595 6.957901 3.798356 2.586869 2.717412 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183117 6.614690 6.142385 0.000000 10 N 15.681856 14.229938 13.668328 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812654 15.414427 12 C 1.322135 2.198687 1.341038 7.191103 14.596195 13 C 3.609407 2.432117 1.454894 4.900131 12.347578 14 C 4.488322 2.865568 2.438041 3.775604 11.377517 15 C 4.917388 3.695337 3.265281 3.602114 10.981487 16 C 5.557678 4.185533 4.194384 4.011334 11.117114 17 C 6.127745 5.116483 5.115262 4.810151 11.356264 18 C 6.369729 5.772497 5.471317 5.080373 11.223495 19 C 5.583397 5.244805 4.673850 5.042150 11.453296 20 C 4.690081 4.166715 3.464496 4.533712 11.497194 21 C 5.776261 4.323715 3.754438 2.409988 9.955403 22 C 7.085750 5.389725 5.042054 1.300423 8.874953 23 C 9.194679 7.251689 7.177711 2.308151 7.766235 24 C 9.302227 7.562095 7.250001 1.377838 6.863456 25 C 10.629269 8.974491 8.577372 2.459842 5.388398 26 C 11.808567 10.035748 9.744051 3.742491 4.831461 27 C 13.042871 11.337620 10.979425 4.880767 3.508986 28 C 13.214211 11.682643 11.180510 5.072720 2.596002 29 C 12.182198 10.795950 10.189913 4.225585 3.509296 30 C 10.854234 9.421487 8.848567 2.839412 4.832775 31 C 14.575606 13.091300 12.553176 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566359 16.170877 33 H 2.152953 3.226296 2.128883 7.333711 14.511347 34 H 5.897104 4.202785 4.476228 4.100093 11.196688 35 H 7.409087 6.856471 6.551590 5.490641 10.939579 36 H 6.017325 4.869775 4.028284 2.569648 9.721759 37 H 10.054440 8.029098 8.069646 3.351579 7.731204 38 H 11.850274 9.949187 9.792994 4.098186 5.634813 39 H 13.955203 12.178207 11.885036 5.846540 3.488494 40 H 12.501450 11.272604 10.566435 4.859352 3.489096 41 H 10.075224 8.793112 8.119306 2.464855 5.650918 42 H 3.931894 3.305288 2.070069 4.944826 12.131399 43 H 4.146459 2.795834 2.086342 5.124154 12.451023 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622723 1.516469 0.000000 15 C 4.633007 4.123484 2.682264 1.560294 0.000000 16 C 5.030235 5.058325 3.891179 2.586489 1.481837 17 C 5.725672 5.740980 4.981283 3.820166 2.454484 18 C 6.271919 5.857488 5.295030 4.365230 2.817960 19 C 5.713421 4.910289 4.480468 3.866201 2.422315 20 C 4.787925 3.853595 3.152906 2.665628 1.472106 21 C 5.473347 4.790332 2.596709 1.470019 1.577046 22 C 6.611662 6.176021 3.880866 2.616200 2.672094 23 C 8.507385 8.406297 6.081961 4.784120 4.869899 24 C 8.798349 8.378463 6.035659 4.829425 4.724483 25 C 10.197679 9.648483 7.314658 6.184705 5.966070 26 C 11.283477 10.872641 8.496853 7.330649 7.183688 27 C 12.575690 12.064533 9.701528 8.582116 8.362339 28 C 12.883256 12.165426 9.875691 8.846308 8.508220 29 C 11.955069 11.094493 8.888450 7.933232 7.519081 30 C 10.589722 9.789792 7.559246 6.561986 6.185611 31 C 14.282471 13.504307 11.238031 10.244413 9.870451 32 H 1.080343 3.137247 4.463871 4.874698 5.396119 33 H 3.152567 1.080367 2.872636 4.071180 4.444130 34 H 5.140156 5.498990 4.171111 2.766753 2.224459 35 H 7.335186 6.905259 6.325662 5.357364 3.799884 36 H 5.941482 4.880473 2.758627 2.181824 2.210454 37 H 9.280171 9.329309 7.023672 5.723074 5.842970 38 H 11.212147 10.989006 8.597737 7.384335 7.353498 39 H 13.429304 13.006060 10.618810 9.477101 9.300773 40 H 12.384472 11.373751 9.273040 8.416203 7.922930 41 H 9.912754 8.976124 6.844078 5.936543 5.481767 42 H 4.144964 2.665424 1.087058 2.177443 2.910826 43 H 3.901385 3.166769 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757730 2.368357 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635816 3.734201 4.061909 3.636029 2.650333 22 C 3.089244 4.138354 4.658950 4.589428 3.875577 23 C 4.716432 5.575378 6.319400 6.622358 6.135454 24 C 4.823202 5.569113 6.005611 6.185507 5.771755 25 C 6.079755 6.650942 6.899435 7.103529 6.838582 26 C 7.148079 7.703177 8.065642 8.383424 8.141262 27 C 8.356063 8.808092 9.037491 9.355273 9.204735 28 C 8.637512 8.994237 8.997923 9.221525 9.153010 29 C 7.788341 8.122654 7.979125 8.084434 8.025662 30 C 6.477130 6.911338 6.863686 6.943143 6.785724 31 C 10.003740 10.288711 10.209144 10.436979 10.436811 32 H 5.549818 6.165051 6.837395 6.435396 5.622473 33 H 5.552832 6.155698 6.029564 4.912446 3.901328 34 H 1.082984 2.110059 3.400789 3.840449 3.432866 35 H 3.303889 2.190822 1.088551 2.162303 3.331274 36 H 3.477957 4.390087 4.380181 3.704267 2.727368 37 H 5.537897 6.339846 7.173464 7.582880 7.140242 38 H 7.195795 7.822140 8.368210 8.753441 8.450758 39 H 9.216337 9.667276 9.968828 10.346826 10.198961 40 H 8.287968 8.536759 8.212738 8.232631 8.247316 41 H 5.932998 6.345910 6.148338 6.087838 5.927051 42 H 4.315275 5.254616 5.273154 4.257593 2.956523 43 H 4.670778 5.865172 6.283222 5.523017 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020648 2.507199 1.401372 27 C 7.285094 5.974886 4.404462 3.778445 2.422092 28 C 7.450746 6.306169 5.207416 4.267473 2.792396 29 C 6.488817 5.518154 4.955106 3.765077 2.422233 30 C 5.126969 4.131833 3.774135 2.485890 1.400732 31 C 8.831634 7.726844 6.621235 5.705456 4.230391 32 H 6.299050 7.326560 9.052289 9.464424 10.893408 33 H 5.004858 6.456662 8.791254 8.601199 9.775392 34 H 2.959502 3.056477 4.259504 4.668555 6.013054 35 H 4.878545 5.282700 6.697709 6.297038 7.005639 36 H 1.085498 2.132422 4.487384 3.914014 4.948112 37 H 4.931588 3.482929 1.080121 2.212841 2.945400 38 H 6.296683 4.842538 2.719403 2.734982 2.162687 39 H 8.230261 6.869664 5.065783 4.654204 3.406304 40 H 6.950398 6.155810 5.898610 4.635087 3.406622 41 H 4.470048 3.733614 4.042136 2.677024 2.147235 42 H 2.751389 4.143562 6.477289 6.201100 7.347424 43 H 3.086803 4.116138 6.092358 6.138955 7.417141 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916714 13.236428 13.617314 12.743327 11.368016 33 H 11.057351 12.179746 12.161535 11.017344 9.768107 34 H 6.935176 8.214478 8.668334 7.962406 6.634544 35 H 8.116873 8.972576 8.855185 7.858248 6.870012 36 H 6.270262 7.334720 7.315600 6.227775 4.936411 37 H 2.909419 4.244467 5.283006 5.313745 4.315811 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611582 9.726735 9.747626 8.659249 7.390372 43 H 8.515332 9.731470 9.979251 9.069482 7.753382 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451993 4.168720 0.000000 34 H 10.064604 5.530131 6.128892 0.000000 35 H 9.980196 7.868222 7.020514 4.186042 0.000000 36 H 8.634870 6.864892 4.859386 3.970493 5.126503 37 H 6.625231 9.746614 9.768511 4.953092 7.493765 38 H 4.586468 11.771434 11.271263 6.822080 8.480850 39 H 2.674091 14.050126 13.159982 8.994023 9.885052 40 H 2.674129 13.217744 11.199125 8.582359 8.028727 41 H 4.600057 10.739609 8.883738 6.241511 6.196458 42 H 11.056270 5.194190 2.568072 4.799454 6.245794 43 H 11.341584 4.809066 3.515602 4.756483 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622014 2.243469 0.000000 39 H 8.335053 4.695110 2.459675 0.000000 40 H 6.548291 6.336507 4.959113 4.301787 0.000000 41 H 4.130412 4.790742 4.296397 4.958221 2.482533 42 H 2.486071 7.483296 8.843423 10.695979 8.924226 43 H 3.240739 6.969154 8.548211 10.602468 9.506686 41 42 43 41 H 0.000000 42 H 6.570517 0.000000 43 H 7.122624 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276231 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487895753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1761 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2337 1508. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 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 -0.000000218 -0.000000142 -0.000001097 2 9 0.000000342 0.000001673 0.000000065 3 9 0.000000333 0.000001379 0.000000974 4 8 -0.000000054 0.000000654 -0.000000779 5 1 0.000000043 0.000001323 -0.000001009 6 7 0.000000153 0.000002664 0.000000260 7 7 0.000000078 0.000001846 -0.000000769 8 7 0.000000193 0.000001824 0.000000112 9 7 0.000000019 -0.000000733 -0.000000128 10 7 -0.000000153 -0.000003854 0.000000808 11 6 0.000000207 0.000002501 -0.000000601 12 6 0.000000106 0.000002097 -0.000000137 13 6 0.000000165 0.000000910 -0.000000192 14 6 -0.000000214 0.000001350 -0.000000324 15 6 0.000000195 0.000000504 0.000000272 16 6 0.000000150 0.000001264 -0.000000060 17 6 -0.000000287 0.000000957 0.000000218 18 6 0.000000146 0.000001680 0.000000865 19 6 0.000000295 0.000000819 0.000001258 20 6 0.000000011 0.000001449 0.000000862 21 6 -0.000000041 0.000000307 0.000000015 22 6 0.000000067 -0.000000075 -0.000000289 23 6 -0.000000124 -0.000000943 -0.000000965 24 6 -0.000000174 -0.000001147 -0.000000334 25 6 -0.000000174 -0.000001775 -0.000000204 26 6 -0.000000226 -0.000002111 -0.000000486 27 6 -0.000000197 -0.000002741 -0.000000367 28 6 -0.000000173 -0.000002724 0.000000494 29 6 -0.000000029 -0.000002449 0.000000564 30 6 -0.000000054 -0.000001655 0.000000574 31 6 -0.000000157 -0.000003422 0.000000415 32 1 0.000000107 0.000002893 -0.000000803 33 1 0.000000153 0.000001895 0.000000704 34 1 0.000000021 0.000001102 -0.000000553 35 1 0.000000150 0.000001144 0.000001318 36 1 0.000000025 -0.000000024 0.000000430 37 1 -0.000000184 -0.000001031 -0.000001344 38 1 -0.000000209 -0.000001981 -0.000001023 39 1 -0.000000231 -0.000002981 -0.000000589 40 1 -0.000000060 -0.000002488 0.000001204 41 1 -0.000000039 -0.000001530 0.000000750 42 1 0.000000080 0.000000810 0.000000353 43 1 -0.000000044 0.000000763 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003854 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 0.000000264 RMS 0.000000073 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 22 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 112 DE= 1.27D-11 DEPred=-2.94D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00008 0.00019 0.00172 0.00334 0.00671 Eigenvalues --- 0.00905 0.01242 0.01417 0.01558 0.01705 Eigenvalues --- 0.01758 0.01771 0.01851 0.01931 0.02028 Eigenvalues --- 0.02087 0.02095 0.02145 0.02161 0.02171 Eigenvalues --- 0.02189 0.02206 0.02216 0.02253 0.02274 Eigenvalues --- 0.02447 0.02529 0.02543 0.02577 0.02677 Eigenvalues --- 0.02830 0.03042 0.03763 0.04973 0.05535 Eigenvalues --- 0.05687 0.05897 0.06597 0.06737 0.07447 Eigenvalues --- 0.07805 0.08039 0.09051 0.10363 0.11423 Eigenvalues --- 0.12827 0.13056 0.14377 0.14768 0.15709 Eigenvalues --- 0.15898 0.15973 0.16017 0.16026 0.16072 Eigenvalues --- 0.16138 0.17069 0.18016 0.19958 0.20442 Eigenvalues --- 0.21612 0.21871 0.22419 0.22815 0.23279 Eigenvalues --- 0.23790 0.24189 0.24480 0.24758 0.24828 Eigenvalues --- 0.25968 0.26135 0.27250 0.27466 0.28841 Eigenvalues --- 0.29315 0.30337 0.30540 0.31396 0.32329 Eigenvalues --- 0.33161 0.33385 0.34338 0.34604 0.34897 Eigenvalues --- 0.34985 0.35274 0.35323 0.35413 0.35445 Eigenvalues --- 0.35501 0.35528 0.35549 0.35816 0.35950 Eigenvalues --- 0.36201 0.36574 0.39024 0.40026 0.42050 Eigenvalues --- 0.42692 0.44136 0.44896 0.45726 0.45931 Eigenvalues --- 0.46303 0.46470 0.48107 0.49239 0.49654 Eigenvalues --- 0.50006 0.51526 0.51763 0.52205 0.53281 Eigenvalues --- 0.54394 0.54987 0.56291 0.59116 0.60985 Eigenvalues --- 0.63971 0.69093 1.29733 Eigenvalue 1 is 7.98D-05 Eigenvector: D87 D88 D85 D86 D79 1 0.34969 0.34518 0.31665 0.31214 0.22569 D75 D77 D80 D76 D78 1 0.21159 0.20797 0.19883 0.18472 0.18110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.80154449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44876 0.55124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021755 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 3.29523 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00001 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60647 0.00000 0.00000 0.00001 0.00001 2.60648 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56096 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53420 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 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-0.00001 2.51790 R32 2.79262 -0.00000 -0.00000 -0.00001 -0.00001 2.79261 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04943 R41 2.64601 0.00000 0.00000 -0.00000 -0.00000 2.64600 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71741 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00001 -0.00001 1.87029 A3 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 -0.00001 -0.00001 1.91209 A6 2.09740 -0.00000 -0.00000 0.00000 0.00000 2.09740 A7 2.27366 0.00000 0.00000 0.00000 0.00001 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12496 A12 1.92430 0.00000 0.00000 0.00001 0.00001 1.92431 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00001 0.00001 1.92433 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00001 -0.00001 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 -0.00001 -0.00001 1.87338 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 -0.00002 -0.00002 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0.01365 D91 0.00568 -0.00000 -0.00000 0.00001 0.00001 0.00569 D92 -3.12918 0.00000 -0.00000 0.00002 0.00002 -3.12916 D93 3.13595 0.00000 0.00000 -0.00000 -0.00000 3.13595 D94 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 -0.00001 -0.00001 -0.00445 D96 3.13837 -0.00000 0.00000 -0.00001 -0.00001 3.13836 D97 -0.00291 0.00000 -0.00000 -0.00001 -0.00001 -0.00291 D98 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13205 -0.00000 -0.00000 -0.00002 -0.00002 3.13204 D100 -0.00630 -0.00000 -0.00000 -0.00002 -0.00002 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00001 0.00001 -3.14091 D103 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00238 -0.00000 -0.00000 0.00000 0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001019 0.000006 NO RMS Displacement 0.000218 0.000004 NO Predicted change in Energy=-7.298528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636511 5.305027 7.292514 2 9 0 -1.112300 7.928969 3.839214 3 9 0 3.889936 9.619491 3.879598 4 8 0 3.111829 5.625463 4.902940 5 1 0 3.255945 5.387743 3.965345 6 7 0 5.261900 7.451456 0.952034 7 7 0 4.353260 6.048894 2.460029 8 7 0 4.952866 7.085650 3.083870 9 7 0 2.052536 7.543089 8.479012 10 7 0 -0.385353 9.409171 15.450221 11 6 0 4.561834 6.314299 1.183027 12 6 0 5.486088 7.911027 2.171283 13 6 0 4.938185 7.172760 4.536080 14 6 0 3.537322 6.927728 5.062608 15 6 0 2.418887 8.006999 4.925638 16 6 0 1.062306 7.512994 4.591748 17 6 0 0.117048 8.365597 4.152692 18 6 0 0.347508 9.796727 4.256901 19 6 0 1.635691 10.182273 4.202872 20 6 0 2.660477 9.346067 4.363823 21 6 0 3.072248 7.579010 6.295691 22 6 0 2.291552 6.919535 7.363148 23 6 0 1.000490 5.525965 8.868846 24 6 0 1.320218 6.766209 9.349991 25 6 0 0.952451 7.318237 10.667638 26 6 0 0.309214 6.531058 11.632231 27 6 0 -0.038210 7.064009 12.863199 28 6 0 0.260343 8.402434 13.146143 29 6 0 0.906555 9.198316 12.194201 30 6 0 1.248283 8.654704 10.964942 31 6 0 -0.097342 8.960068 14.422440 32 1 0 4.195952 5.665623 0.400407 33 1 0 6.012235 8.815900 2.438803 34 1 0 0.832014 6.462192 4.716779 35 1 0 -0.482330 10.433389 4.558515 36 1 0 3.699842 8.372233 6.689681 37 1 0 0.432750 4.739134 9.343432 38 1 0 0.080913 5.490742 11.427826 39 1 0 -0.535436 6.451425 13.606642 40 1 0 1.135694 10.233653 12.420302 41 1 0 1.748295 9.261575 10.219669 42 1 0 5.324453 8.148045 4.821233 43 1 0 5.582340 6.391119 4.947790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134814 0.000000 3 F 5.944789 5.280327 0.000000 4 O 2.826536 4.927567 4.195825 0.000000 5 H 3.701279 5.055226 4.279835 0.977939 0.000000 6 N 7.612640 7.013861 3.892723 4.854556 4.166870 7 N 5.593476 5.942152 3.870272 2.772771 1.976663 8 N 5.646372 6.169925 2.860657 2.971630 2.557230 9 N 2.567056 5.629637 5.370483 4.193767 5.144599 10 N 9.353081 11.727529 12.337003 11.738478 12.701705 11 C 6.848502 6.469798 4.318245 4.051514 3.210163 12 C 6.916465 6.805956 2.895668 4.280521 3.815646 13 C 4.689073 6.137250 2.741585 2.421630 2.518323 14 C 3.349436 4.911024 2.961323 1.379287 1.911730 15 C 3.676258 3.695359 2.420396 2.480404 2.912616 16 C 3.535388 2.338430 3.597218 2.803597 3.117872 17 C 4.640511 1.341718 3.985162 4.127944 4.330750 18 C 5.572418 2.407077 3.566870 5.045620 5.289910 19 C 5.773510 3.572265 2.345816 4.840826 5.066474 20 C 5.094678 4.064138 1.349372 3.786458 4.022647 21 C 2.868100 4.864894 3.266448 2.399515 3.204046 22 C 1.743761 5.002327 4.688253 2.898292 3.849870 23 C 1.714106 5.961167 7.070958 4.494003 5.399121 24 C 2.543286 6.134967 6.683552 4.928228 5.885713 25 C 3.989037 7.159858 7.746101 6.384367 7.345314 26 C 4.700852 8.044001 9.080930 7.345618 8.292860 27 C 6.077108 9.128752 10.132418 8.680892 9.634995 28 C 6.764078 9.419514 10.026167 9.153849 10.116771 29 C 6.302148 8.688661 8.843674 8.413739 9.367720 30 C 4.985758 7.541554 7.623074 7.028298 7.981109 31 C 8.197647 10.681665 11.290914 10.584859 11.548025 32 H 7.360836 6.717564 5.275555 4.631386 3.697244 33 H 7.418335 7.314834 2.688085 4.966208 4.656149 34 H 2.936096 2.588805 4.474404 2.435637 2.755819 35 H 6.185818 2.680741 4.498897 6.012717 6.307543 36 H 3.745463 5.610557 3.080317 3.329106 4.065246 37 H 2.444492 6.546651 8.100833 5.261275 6.108596 38 H 4.422124 8.059513 9.409090 7.195745 8.110491 39 H 6.774938 9.895380 11.146118 9.473076 10.414442 40 H 7.129964 9.165157 8.994813 9.036109 9.973194 41 H 4.922906 7.118219 6.701584 6.583931 7.509737 42 H 5.271707 6.514917 2.260457 3.356457 3.553946 43 H 4.716662 6.957882 3.798375 2.586826 2.717365 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184958 1.350395 0.000000 9 N 8.183142 6.614688 6.142371 0.000000 10 N 15.681886 14.229933 13.668284 7.617304 0.000000 11 C 1.355203 1.320862 2.088323 7.812675 15.414465 12 C 1.322132 2.198684 1.341040 7.191112 14.596180 13 C 3.609412 2.432118 1.454895 4.900084 12.347472 14 C 4.488349 2.865575 2.438054 3.775589 11.377498 15 C 4.917406 3.695294 3.265279 3.602207 10.981653 16 C 5.557688 4.185474 4.194374 4.011518 11.117448 17 C 6.127755 5.116416 5.115251 4.810372 11.356743 18 C 6.369748 5.772438 5.471313 5.080573 11.223979 19 C 5.583431 5.244759 4.673852 5.042263 11.453609 20 C 4.690123 4.166688 3.464508 4.533773 11.497360 21 C 5.776290 4.323720 3.754454 2.409977 9.955396 22 C 7.085780 5.389733 5.042064 1.300424 8.874957 23 C 9.194729 7.251721 7.177733 2.308151 7.766231 24 C 9.302263 7.562107 7.249996 1.377838 6.863456 25 C 10.629303 8.974496 8.577352 2.459844 5.388397 26 C 11.808591 10.035740 9.744001 3.742482 4.831460 27 C 13.042896 11.337610 10.979371 4.880762 3.508985 28 C 13.214244 11.682643 11.180476 5.072726 2.596000 29 C 12.182236 10.795959 10.189903 4.225598 3.509295 30 C 10.854274 9.421501 8.848569 2.839430 4.832775 31 C 14.575638 13.091297 12.553136 6.477202 1.158006 32 H 2.151681 2.100877 3.128956 8.566385 16.170943 33 H 2.152950 3.226293 2.128882 7.333716 14.511310 34 H 5.897104 4.202726 4.476216 4.100294 11.197029 35 H 7.409104 6.856411 6.551588 5.490873 10.940187 36 H 6.017346 4.869786 4.028305 2.569591 9.721683 37 H 10.054499 8.029141 8.069678 3.351581 7.731197 38 H 11.850285 9.949164 9.792919 4.098162 5.634816 39 H 13.955224 12.178192 11.884967 5.846531 3.488491 40 H 12.501494 11.272620 10.566442 4.859372 3.489093 41 H 10.075267 8.793132 8.119332 2.464882 5.650922 42 H 3.931902 3.305289 2.070070 4.944770 12.131270 43 H 4.146451 2.795838 2.086338 5.124069 12.450826 11 12 13 14 15 11 C 0.000000 12 C 2.092949 0.000000 13 C 3.481604 2.537224 0.000000 14 C 4.059195 3.622751 1.516472 0.000000 15 C 4.632990 4.123519 2.682270 1.560284 0.000000 16 C 5.030203 5.058352 3.891181 2.586493 1.481834 17 C 5.725632 5.741011 4.981286 3.820169 2.454486 18 C 6.271886 5.857531 5.295041 4.365229 2.817967 19 C 5.713406 4.910343 4.480476 3.866188 2.422313 20 C 4.787926 3.853654 3.152918 2.665618 1.472108 21 C 5.473363 4.790366 2.596727 1.470020 1.577055 22 C 6.611685 6.176048 3.880863 2.616198 2.672124 23 C 8.507436 8.406335 6.081960 4.784131 4.869936 24 C 8.798386 8.378480 6.035619 4.829420 4.724567 25 C 10.197715 9.648488 7.314591 6.184693 5.966188 26 C 11.283511 10.872620 8.496735 7.330619 7.183837 27 C 12.575726 12.064509 9.701404 8.582087 8.362501 28 C 12.883295 12.165420 9.875601 8.846293 8.508372 29 C 11.955107 11.094509 8.888404 7.933230 7.519202 30 C 10.589759 9.789816 7.559220 6.561989 6.185712 31 C 14.282509 13.504297 11.237932 10.244396 9.870613 32 H 1.080344 3.137242 4.463873 4.874711 5.396083 33 H 3.152562 1.080367 2.872641 4.071208 4.444190 34 H 5.140120 5.499007 4.171114 2.766769 2.224458 35 H 7.335150 6.905303 6.325677 5.357367 3.799896 36 H 5.941495 4.880503 2.758664 2.181828 2.210450 37 H 9.280231 9.329354 7.023682 5.723091 5.842995 38 H 11.212173 10.988962 8.597583 7.384288 7.353647 39 H 13.429340 13.006022 10.618660 9.477064 9.300950 40 H 12.384511 11.373781 9.273023 8.416212 7.923040 41 H 9.912787 8.976168 6.844102 5.936560 5.481826 42 H 4.144968 2.665434 1.087059 2.177446 2.910861 43 H 3.901381 3.166761 1.093345 2.117364 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416297 1.453307 0.000000 19 C 2.757724 2.368355 1.345726 0.000000 20 C 2.442591 2.734031 2.358887 1.332416 0.000000 21 C 2.635839 3.734216 4.061913 3.636009 2.650313 22 C 3.089319 4.138428 4.659003 4.589439 3.875579 23 C 4.716532 5.575490 6.319480 6.622386 6.135468 24 C 4.823389 5.569343 6.005811 6.185616 5.771814 25 C 6.080003 6.651269 6.899740 7.103712 6.838680 26 C 7.148408 7.703632 8.066073 8.383691 8.141404 27 C 8.356412 8.808584 9.037969 9.355574 9.204895 28 C 8.637819 8.994668 8.998348 9.221795 9.153155 29 C 7.788572 8.122968 7.979434 8.084624 8.025765 30 C 6.477321 6.911586 6.863922 6.943280 6.785798 31 C 10.004064 10.289172 10.209606 10.437277 10.436970 32 H 5.549762 6.164979 6.837330 6.435356 5.622456 33 H 5.552885 6.155764 6.029646 4.912541 3.901418 34 H 1.082983 2.110053 3.400787 3.840442 3.432868 35 H 3.303894 2.190824 1.088551 2.162303 3.331278 36 H 3.477960 4.390076 4.380153 3.704211 2.727315 37 H 5.537973 6.339928 7.173514 7.582887 7.140245 38 H 7.196152 7.822638 8.368676 8.753728 8.450907 39 H 9.216725 9.667830 9.969367 10.347168 10.199143 40 H 8.288162 8.537016 8.212993 8.232787 8.247401 41 H 5.933094 6.346018 6.148430 6.087874 5.927069 42 H 4.315304 5.254650 5.273196 4.257630 2.956560 43 H 4.670768 5.865166 6.283228 5.523024 4.196429 21 22 23 24 25 21 C 0.000000 22 C 1.477788 0.000000 23 C 3.889512 2.424048 0.000000 24 C 3.613724 2.216877 1.368185 0.000000 25 C 4.865744 3.587731 2.539724 1.475189 0.000000 26 C 6.100099 4.722886 3.020657 2.507198 1.401371 27 C 7.285076 5.974883 4.404467 3.778444 2.422091 28 C 7.450740 6.306175 5.207414 4.267475 2.792397 29 C 6.488821 5.518165 4.955096 3.765076 2.422230 30 C 5.126975 4.131846 3.774126 2.485891 1.400732 31 C 8.831629 7.726849 6.621231 5.705456 4.230391 32 H 6.299058 7.326581 9.052345 9.464469 10.893460 33 H 5.004899 6.456691 8.791287 8.601208 9.775385 34 H 2.959543 3.056580 4.259644 4.668771 6.013322 35 H 4.878554 5.282761 6.697800 6.297273 7.006009 36 H 1.085497 2.132409 4.487372 3.913971 4.948051 37 H 4.931589 3.482932 1.080122 2.212843 2.945400 38 H 6.296646 4.842519 2.719419 2.734976 2.162684 39 H 8.230239 6.869658 5.065792 4.654204 3.406304 40 H 6.950412 6.155826 5.898597 4.635087 3.406620 41 H 4.470065 3.733631 4.042118 2.677022 2.147233 42 H 2.751410 4.143556 6.477278 6.201049 7.347343 43 H 3.086825 4.116122 6.092334 6.138872 7.417014 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400205 0.000000 29 C 2.790500 2.428046 1.399004 0.000000 30 C 2.415987 2.790833 2.407759 1.386856 0.000000 31 C 3.721645 2.455559 1.437994 2.455528 3.722666 32 H 11.916777 13.236494 13.617376 12.743376 11.368059 33 H 11.057308 12.179698 12.161511 11.017350 9.768126 34 H 6.935527 8.214842 8.668652 7.962649 6.634752 35 H 8.117400 8.973168 8.855716 7.858633 6.870303 36 H 6.270174 7.334630 7.315529 6.227729 4.936374 37 H 2.909442 4.244479 5.283001 5.313725 4.315793 38 H 1.084509 2.132991 3.385669 3.874935 3.404066 39 H 2.148970 1.084067 2.156794 3.408774 3.874876 40 H 3.874704 3.408937 2.155562 1.084227 2.150309 41 H 3.394408 3.874164 3.393579 2.147395 1.083392 42 H 8.611443 9.726587 9.747515 8.659189 7.390334 43 H 8.515116 9.731242 9.979081 9.069388 7.753322 31 32 33 34 35 31 C 0.000000 32 H 15.030074 0.000000 33 H 13.451962 4.168715 0.000000 34 H 10.064936 5.530069 6.128932 0.000000 35 H 9.980777 7.868150 7.020600 4.186043 0.000000 36 H 8.634797 6.864898 4.859420 3.970520 5.126480 37 H 6.625224 9.746680 9.768550 4.953207 7.493821 38 H 4.586470 11.771495 11.271193 6.822465 8.481418 39 H 2.674087 14.050201 13.159915 8.994426 9.885720 40 H 2.674127 13.217789 11.199152 8.582564 8.029047 41 H 4.600062 10.739637 8.883788 6.241628 6.196572 42 H 11.056148 5.194192 2.568083 4.799481 6.245843 43 H 11.341397 4.809064 3.515592 4.756471 7.298747 36 37 38 39 40 36 H 0.000000 37 H 5.560188 0.000000 38 H 6.621907 2.243525 0.000000 39 H 8.334952 4.695133 2.459682 0.000000 40 H 6.548263 6.336481 4.959110 4.301782 0.000000 41 H 4.130409 4.790712 4.296393 4.958221 2.482539 42 H 2.486105 7.483296 8.843249 10.695804 8.924198 43 H 3.240802 6.969147 8.547939 10.602195 9.506638 41 42 43 41 H 0.000000 42 H 6.570538 0.000000 43 H 7.122649 1.780256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276129 0.0637670 0.0618811 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2391628368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000357 0.000228 -0.000159 Rot= 1.000000 -0.000005 0.000000 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3263 3171. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000002039 -0.000002029 0.000000401 2 9 -0.000001298 0.000000953 0.000000526 3 9 -0.000000793 -0.000000854 0.000000791 4 8 -0.000000907 0.000002825 -0.000004461 5 1 -0.000001030 0.000001010 0.000000441 6 7 0.000001119 0.000002633 -0.000000454 7 7 0.000000911 0.000001022 0.000000186 8 7 -0.000001835 0.000002075 -0.000002898 9 7 0.000000115 -0.000000261 0.000002547 10 7 -0.000000421 -0.000003647 0.000001664 11 6 -0.000003403 0.000000630 0.000000227 12 6 0.000000543 0.000004893 0.000004396 13 6 0.000000575 0.000002684 0.000001219 14 6 0.000002614 -0.000003343 -0.000001132 15 6 0.000000308 0.000004724 0.000003296 16 6 -0.000000499 0.000000013 -0.000000307 17 6 0.000002172 0.000003138 -0.000001560 18 6 -0.000000423 -0.000000769 0.000001393 19 6 -0.000000776 0.000004890 0.000000061 20 6 0.000002269 -0.000001356 0.000000955 21 6 0.000001318 0.000001637 -0.000003349 22 6 -0.000002927 0.000000276 -0.000000412 23 6 -0.000002653 0.000000099 -0.000002899 24 6 0.000001136 -0.000001502 -0.000000697 25 6 0.000000100 -0.000001985 -0.000000400 26 6 -0.000000698 -0.000002860 -0.000001298 27 6 -0.000001249 -0.000003780 0.000000170 28 6 0.000000213 -0.000003481 -0.000000756 29 6 0.000000502 -0.000000313 0.000001063 30 6 0.000000227 -0.000002442 -0.000000280 31 6 -0.000000053 -0.000002905 0.000000017 32 1 0.000000526 0.000002711 -0.000000765 33 1 0.000000448 0.000001999 0.000000800 34 1 0.000000292 -0.000000094 -0.000000406 35 1 0.000000308 0.000001119 0.000001815 36 1 0.000001008 -0.000000556 0.000000375 37 1 0.000000139 -0.000000502 -0.000001297 38 1 0.000000116 -0.000001841 -0.000000598 39 1 0.000000107 -0.000003280 -0.000000790 40 1 0.000000099 -0.000002471 0.000000970 41 1 -0.000000175 -0.000001272 0.000001493 42 1 -0.000000093 0.000000706 0.000000014 43 1 0.000000031 0.000001508 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006227 RMS 0.000001016 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 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 DE= 9.24D-10 DEPred=-7.30D-11 R=-1.27D+01 Trust test=-1.27D+01 RLast= 7.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00161 0.00220 0.00372 0.00497 Eigenvalues --- 0.00850 0.00938 0.01452 0.01566 0.01707 Eigenvalues --- 0.01755 0.01805 0.01863 0.01983 0.02023 Eigenvalues --- 0.02090 0.02096 0.02145 0.02157 0.02173 Eigenvalues --- 0.02192 0.02206 0.02218 0.02265 0.02338 Eigenvalues --- 0.02518 0.02535 0.02558 0.02600 0.02673 Eigenvalues --- 0.02916 0.03390 0.03523 0.05063 0.05677 Eigenvalues --- 0.05768 0.05899 0.06412 0.06720 0.07108 Eigenvalues --- 0.07484 0.07982 0.08393 0.09408 0.11840 Eigenvalues --- 0.12205 0.12970 0.14354 0.14744 0.15749 Eigenvalues --- 0.15933 0.15972 0.16003 0.16036 0.16080 Eigenvalues --- 0.16099 0.17107 0.18330 0.19864 0.20558 Eigenvalues --- 0.21617 0.21949 0.22489 0.22887 0.23433 Eigenvalues --- 0.23793 0.24185 0.24556 0.24713 0.24821 Eigenvalues --- 0.25858 0.26661 0.27036 0.27242 0.28856 Eigenvalues --- 0.29659 0.29700 0.30552 0.31815 0.32399 Eigenvalues --- 0.33225 0.33568 0.34348 0.34638 0.34921 Eigenvalues --- 0.35026 0.35294 0.35347 0.35417 0.35452 Eigenvalues --- 0.35490 0.35513 0.35591 0.35838 0.35960 Eigenvalues --- 0.36208 0.36654 0.38527 0.40064 0.42240 Eigenvalues --- 0.42677 0.44557 0.45219 0.45906 0.46297 Eigenvalues --- 0.46542 0.47633 0.48017 0.49084 0.49424 Eigenvalues --- 0.50376 0.51404 0.51750 0.52212 0.53922 Eigenvalues --- 0.54523 0.54974 0.56172 0.59266 0.60465 Eigenvalues --- 0.64042 0.68155 1.29890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-8.94492933D-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: 0.50482 0.49518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012169 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 3.29523 0.00000 0.00000 0.00001 0.00001 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00001 3.23919 R3 2.53548 0.00000 0.00000 -0.00001 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00001 0.00001 2.54995 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60648 -0.00000 -0.00000 -0.00001 -0.00002 2.60646 R7 2.56096 0.00000 0.00000 0.00000 0.00001 2.56097 R8 2.49847 0.00000 0.00000 -0.00001 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49606 R11 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60373 R15 2.18831 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86572 -0.00000 -0.00000 0.00000 0.00000 2.86572 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94851 -0.00000 0.00001 0.00002 0.00003 2.94853 R22 2.77793 -0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80026 0.00000 0.00000 0.00000 0.00001 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00001 -0.00001 2.78187 R25 2.98020 -0.00000 -0.00001 -0.00001 -0.00002 2.98018 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00001 0.00001 2.51791 R32 2.79261 0.00000 0.00000 0.00001 0.00001 2.79263 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64600 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71741 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00001 1.55358 A2 1.87029 0.00000 0.00001 0.00001 0.00001 1.87030 A3 1.79474 0.00000 0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 -0.00001 -0.00001 2.09739 A7 2.27367 -0.00000 -0.00000 0.00001 0.00001 2.27368 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12496 0.00000 0.00000 -0.00000 -0.00000 2.12496 A12 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21689 A14 2.14199 0.00000 0.00000 -0.00001 -0.00000 2.14198 A15 1.92433 -0.00001 -0.00001 -0.00000 -0.00001 1.92432 A16 1.88806 0.00000 -0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 -0.00000 -0.00001 -0.00001 1.96289 A19 1.87338 0.00000 0.00000 0.00000 0.00001 1.87339 A20 1.91057 -0.00000 -0.00000 0.00000 -0.00000 1.91057 A21 1.97941 0.00000 0.00001 0.00002 0.00002 1.97943 A22 2.00622 -0.00000 -0.00000 0.00001 0.00001 2.00623 A23 2.00183 -0.00000 0.00001 0.00001 0.00002 2.00185 A24 2.11756 -0.00000 -0.00001 -0.00002 -0.00003 2.11753 A25 2.10820 -0.00000 -0.00001 -0.00002 -0.00003 2.10817 A26 2.03242 -0.00000 -0.00001 -0.00002 -0.00003 2.03239 A27 2.14726 -0.00000 0.00000 0.00002 0.00002 2.14728 A28 1.94711 0.00000 -0.00000 -0.00000 -0.00000 1.94710 A29 2.07664 -0.00000 -0.00001 -0.00001 -0.00002 2.07662 A30 2.10646 0.00000 0.00002 0.00002 0.00004 2.10651 A31 2.10021 -0.00000 -0.00000 -0.00000 -0.00001 2.10021 A32 2.08533 -0.00000 -0.00000 -0.00000 -0.00000 2.08532 A33 2.09755 0.00000 0.00000 0.00000 0.00001 2.09756 A34 2.10985 -0.00000 -0.00000 0.00001 0.00000 2.10985 A35 2.07431 0.00000 -0.00000 -0.00001 -0.00001 2.07430 A36 2.08152 0.00000 -0.00000 -0.00000 -0.00000 2.08152 A37 2.01644 0.00000 0.00000 0.00001 0.00001 2.01646 A38 2.06568 -0.00000 -0.00000 -0.00002 -0.00002 2.06566 A39 2.18132 -0.00000 -0.00000 0.00001 0.00000 2.18132 A40 2.15505 -0.00000 -0.00001 -0.00002 -0.00003 2.15503 A41 2.06099 -0.00000 -0.00000 -0.00001 -0.00001 2.06098 A42 2.12970 0.00000 -0.00000 -0.00001 -0.00001 2.12969 A43 2.08374 0.00000 0.00000 0.00001 0.00002 2.08376 A44 2.18381 -0.00000 -0.00000 0.00000 0.00000 2.18381 A45 2.03230 -0.00000 -0.00000 0.00000 -0.00000 2.03230 A46 2.12912 -0.00000 -0.00002 -0.00001 -0.00003 2.12909 A47 1.93535 0.00000 0.00001 0.00002 0.00003 1.93538 A48 1.94912 0.00000 0.00001 -0.00001 -0.00000 1.94911 A49 1.99289 0.00000 0.00000 0.00000 0.00000 1.99290 A50 2.19244 -0.00000 -0.00001 -0.00000 -0.00001 2.19243 A51 2.09779 0.00000 0.00000 0.00000 0.00001 2.09779 A52 1.93214 0.00000 0.00000 0.00000 0.00001 1.93215 A53 2.10042 0.00000 -0.00000 0.00001 0.00001 2.10043 A54 2.25063 -0.00000 -0.00000 -0.00001 -0.00001 2.25061 A55 1.99656 0.00000 0.00000 0.00000 0.00000 1.99656 A56 2.07846 -0.00000 -0.00000 -0.00000 -0.00000 2.07846 A57 2.20815 -0.00000 0.00000 0.00000 0.00000 2.20815 A58 2.11653 -0.00000 0.00000 0.00000 0.00000 2.11653 A59 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A60 2.07921 0.00000 -0.00000 0.00000 0.00000 2.07921 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10658 A62 2.10102 0.00000 0.00000 -0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10238 -0.00000 -0.00000 0.00000 0.00000 2.10238 A66 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A67 2.09992 0.00000 0.00000 0.00000 0.00000 2.09993 A68 2.09092 0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09234 -0.00000 -0.00000 0.00000 -0.00000 2.09234 A70 2.08742 -0.00000 -0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10607 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00002 0.00002 3.14166 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-0.00000 -0.00001 3.06846 D55 -2.48081 0.00000 0.00002 0.00003 0.00005 -2.48076 D56 0.52191 0.00000 0.00001 0.00002 0.00003 0.52194 D57 1.23355 0.00000 0.00001 0.00003 0.00003 1.23358 D58 -2.04692 -0.00000 0.00000 0.00001 0.00001 -2.04691 D59 -0.20533 -0.00000 -0.00001 -0.00003 -0.00004 -0.20537 D60 -2.55782 -0.00000 -0.00001 -0.00002 -0.00004 -2.55786 D61 2.32220 0.00000 0.00000 -0.00002 -0.00002 2.32218 D62 -0.03029 0.00000 0.00000 -0.00001 -0.00001 -0.03030 D63 3.13422 0.00000 0.00001 0.00002 0.00003 3.13425 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02243 0.00000 0.00001 0.00001 0.00002 -0.02241 D66 2.91693 -0.00000 -0.00000 -0.00000 -0.00001 2.91692 D67 -2.83271 -0.00000 -0.00000 -0.00002 -0.00002 -2.83273 D68 0.51038 -0.00000 -0.00000 -0.00002 -0.00003 0.51035 D69 0.50697 0.00000 0.00001 -0.00000 0.00001 0.50698 D70 -2.43312 0.00000 0.00001 -0.00001 -0.00000 -2.43312 D71 -0.27124 -0.00000 -0.00001 0.00001 0.00001 -0.27124 D72 2.65370 -0.00000 -0.00000 0.00002 0.00001 2.65371 D73 2.74444 -0.00000 -0.00001 -0.00004 -0.00005 2.74439 D74 -0.25261 0.00000 -0.00000 -0.00002 -0.00003 -0.25263 D75 -0.11657 0.00000 0.00010 0.00002 0.00012 -0.11644 D76 3.01186 0.00000 0.00009 0.00002 0.00011 3.01197 D77 1.20275 -0.00000 0.00009 0.00003 0.00013 1.20288 D78 -1.95201 -0.00000 0.00009 0.00002 0.00011 -1.95190 D79 -2.73338 0.00000 0.00009 0.00004 0.00013 -2.73324 D80 0.39505 0.00000 0.00009 0.00003 0.00012 0.39517 D81 0.00872 0.00000 0.00001 0.00002 0.00002 0.00874 D82 -3.13951 0.00000 0.00000 0.00000 0.00001 -3.13950 D83 -3.13051 -0.00000 -0.00002 0.00000 -0.00001 -3.13052 D84 0.00445 -0.00000 -0.00002 -0.00001 -0.00003 0.00442 D85 -3.04497 -0.00000 -0.00013 0.00008 -0.00006 -3.04503 D86 0.09784 -0.00000 -0.00013 0.00008 -0.00006 0.09778 D87 0.10354 0.00000 -0.00013 0.00009 -0.00004 0.10349 D88 -3.03684 0.00000 -0.00013 0.00009 -0.00004 -3.03688 D89 -3.13469 0.00000 -0.00000 0.00001 0.00001 -3.13468 D90 0.01365 0.00000 -0.00001 0.00002 0.00001 0.01366 D91 0.00569 0.00000 -0.00000 0.00001 0.00001 0.00570 D92 -3.12916 0.00000 -0.00001 0.00002 0.00001 -3.12914 D93 3.13595 -0.00000 0.00000 -0.00001 -0.00001 3.13594 D94 -0.00442 -0.00000 0.00000 -0.00001 -0.00001 -0.00443 D95 -0.00445 -0.00000 0.00000 -0.00001 -0.00001 -0.00446 D96 3.13836 -0.00000 0.00000 -0.00001 -0.00001 3.13836 D97 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D99 3.13204 -0.00000 0.00001 -0.00002 -0.00001 3.13203 D100 -0.00631 -0.00000 0.00001 -0.00001 0.00000 -0.00631 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00001 -0.00117 D102 -3.14091 -0.00000 -0.00000 -0.00000 -0.00001 -3.14092 D103 3.13720 -0.00000 0.00000 -0.00001 -0.00001 3.13719 D104 -0.00255 -0.00000 -0.00000 -0.00001 -0.00001 -0.00256 D105 0.00239 0.00000 -0.00000 0.00001 0.00001 0.00239 D106 -3.14044 0.00000 -0.00000 0.00001 0.00001 -3.14044 D107 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00001 -0.00069 D109 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00047 -0.00000 -0.00000 0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000576 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-9.839761D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636680 5.304952 7.292551 2 9 0 -1.112317 7.929047 3.839519 3 9 0 3.889930 9.619471 3.879535 4 8 0 3.111838 5.625460 4.902871 5 1 0 3.255975 5.387746 3.965279 6 7 0 5.261740 7.451456 0.951954 7 7 0 4.353327 6.048809 2.460011 8 7 0 4.952842 7.085644 3.083808 9 7 0 2.052610 7.543058 8.479015 10 7 0 -0.385565 9.409259 15.450084 11 6 0 4.561807 6.314224 1.182997 12 6 0 5.485928 7.911070 2.171185 13 6 0 4.938206 7.172765 4.536016 14 6 0 3.537362 6.927701 5.062582 15 6 0 2.418944 8.007022 4.925709 16 6 0 1.062338 7.513027 4.591892 17 6 0 0.117063 8.365646 4.152902 18 6 0 0.347550 9.796772 4.257115 19 6 0 1.635731 10.182320 4.203011 20 6 0 2.660508 9.346081 4.363882 21 6 0 3.072363 7.578964 6.295703 22 6 0 2.291662 6.919491 7.363166 23 6 0 1.000589 5.525921 8.868847 24 6 0 1.320283 6.766176 9.349984 25 6 0 0.952459 7.318221 10.667607 26 6 0 0.309150 6.531068 11.632171 27 6 0 -0.038332 7.064041 12.863114 28 6 0 0.260237 8.402464 13.146059 29 6 0 0.906529 9.198320 12.194147 30 6 0 1.248313 8.654683 10.964915 31 6 0 -0.097513 8.960122 14.422328 32 1 0 4.195972 5.665489 0.400406 33 1 0 6.011990 8.816003 2.438673 34 1 0 0.832047 6.462225 4.716935 35 1 0 -0.482274 10.433428 4.558784 36 1 0 3.700019 8.372131 6.689705 37 1 0 0.432859 4.739092 9.343445 38 1 0 0.080842 5.490754 11.427771 39 1 0 -0.535608 6.451476 13.606539 40 1 0 1.135685 10.233653 12.420251 41 1 0 1.748386 9.261532 10.219665 42 1 0 5.324446 8.148065 4.821152 43 1 0 5.582401 6.391151 4.947713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134812 0.000000 3 F 5.944820 5.280303 0.000000 4 O 2.826550 4.927547 4.195803 0.000000 5 H 3.701312 5.055295 4.279807 0.977939 0.000000 6 N 7.612602 7.013895 3.892671 4.854492 4.166788 7 N 5.593472 5.942356 3.870325 2.772740 1.976617 8 N 5.646353 6.169974 2.860636 2.971603 2.557187 9 N 2.567063 5.629447 5.370517 4.193799 5.144636 10 N 9.353083 11.727080 12.337002 11.738511 12.701737 11 C 6.848477 6.469965 4.318263 4.051453 3.210085 12 C 6.916426 6.805916 2.895567 4.280471 3.815577 13 C 4.689059 6.137254 2.741572 2.421643 2.518320 14 C 3.349428 4.911017 2.961339 1.379278 1.911731 15 C 3.676283 3.695360 2.420386 2.480415 2.912671 16 C 3.535396 2.338431 3.597198 2.803582 3.117934 17 C 4.640526 1.341716 3.985138 4.127923 4.330804 18 C 5.572448 2.407071 3.566855 5.045605 5.289954 19 C 5.773559 3.572272 2.345815 4.840834 5.066523 20 C 5.094708 4.064129 1.349375 3.786453 4.022671 21 C 2.868104 4.864868 3.266489 2.399524 3.204064 22 C 1.743767 5.002236 4.688287 2.898320 3.849907 23 C 1.714103 5.961001 7.070974 4.494023 5.399152 24 C 2.543288 6.134740 6.683576 4.928257 5.885748 25 C 3.989037 7.159552 7.746121 6.384397 7.345347 26 C 4.700851 8.043652 9.080946 7.345656 8.292901 27 C 6.077107 9.128359 10.132430 8.680930 9.635035 28 C 6.764077 9.419114 10.026177 9.153880 10.116803 29 C 6.302149 8.688302 8.843687 8.413763 9.367745 30 C 4.985758 7.541246 7.623094 7.028320 7.981133 31 C 8.197647 10.681235 11.290922 10.584893 11.548058 32 H 7.360817 6.717822 5.275602 4.631322 3.697169 33 H 7.418284 7.314697 2.687896 4.966157 4.656081 34 H 2.936071 2.588818 4.474381 2.435610 2.755888 35 H 6.185848 2.680712 4.498897 6.012703 6.307588 36 H 3.745448 5.610567 3.080418 3.329104 4.065247 37 H 2.444494 6.546494 8.100848 5.261299 6.108634 38 H 4.422126 8.059185 9.409108 7.195790 8.110541 39 H 6.774940 9.894973 11.146128 9.473120 10.414487 40 H 7.129965 9.164807 8.994827 9.036129 9.973215 41 H 4.922906 7.117963 6.701609 6.583943 7.509753 42 H 5.271691 6.514866 2.260423 3.356464 3.553935 43 H 4.716652 6.957906 3.798356 2.586885 2.717399 6 7 8 9 10 6 N 0.000000 7 N 2.250971 0.000000 8 N 2.184958 1.350396 0.000000 9 N 8.183126 6.614718 6.142380 0.000000 10 N 15.681862 14.229958 13.668304 7.617296 0.000000 11 C 1.355206 1.320861 2.088320 7.812681 15.414457 12 C 1.322131 2.198687 1.341041 7.191094 14.596169 13 C 3.609411 2.432110 1.454893 4.900104 12.347522 14 C 4.488325 2.865593 2.438047 3.775602 11.377507 15 C 4.917405 3.695416 3.265298 3.602145 10.981530 16 C 5.557690 4.185626 4.194401 4.011392 11.117213 17 C 6.127765 5.116594 5.115283 4.810224 11.356412 18 C 6.369762 5.772613 5.471341 5.080442 11.223643 19 C 5.583452 5.244930 4.673889 5.042193 11.453380 20 C 4.690124 4.166817 3.464528 4.533735 11.497235 21 C 5.776269 4.323745 3.754441 2.409987 9.955397 22 C 7.085760 5.389757 5.042062 1.300423 8.874949 23 C 9.194688 7.251720 7.177723 2.308151 7.766236 24 C 9.302236 7.562123 7.250000 1.377837 6.863455 25 C 10.629279 8.974516 8.577363 2.459841 5.388398 26 C 11.808569 10.035759 9.744021 3.742482 4.831466 27 C 13.042875 11.337633 10.979394 4.880760 3.508993 28 C 13.214221 11.682667 11.180494 5.072719 2.596002 29 C 12.182212 10.795982 10.189912 4.225588 3.509292 30 C 10.854250 9.421522 8.848573 2.839419 4.832772 31 C 14.575618 13.091323 12.553158 6.477196 1.158007 32 H 2.151684 2.100873 3.128952 8.566399 16.170934 33 H 2.152951 3.226295 2.128881 7.333676 14.511287 34 H 5.897104 4.202860 4.476238 4.100149 11.196788 35 H 7.409121 6.856586 6.551618 5.490728 10.939775 36 H 6.017342 4.869800 4.028288 2.569620 9.721721 37 H 10.054458 8.029140 8.069672 3.351575 7.731191 38 H 11.850266 9.949184 9.792945 4.098168 5.634822 39 H 13.955205 12.178215 11.884995 5.846531 3.488502 40 H 12.501472 11.272645 10.566448 4.859362 3.489084 41 H 10.075242 8.793153 8.119327 2.464866 5.650916 42 H 3.931907 3.305289 2.070070 4.944786 12.131324 43 H 4.146464 2.795798 2.086338 5.124100 12.450918 11 12 13 14 15 11 C 0.000000 12 C 2.092948 0.000000 13 C 3.481595 2.537228 0.000000 14 C 4.059190 3.622721 1.516473 0.000000 15 C 4.633068 4.123470 2.682261 1.560297 0.000000 16 C 5.030307 5.058302 3.891176 2.586485 1.481838 17 C 5.725767 5.740954 4.981280 3.820164 2.454485 18 C 6.272026 5.857466 5.295027 4.365232 2.817959 19 C 5.713543 4.910286 4.480475 3.866214 2.422321 20 C 4.788019 3.853593 3.152910 2.665637 1.472101 21 C 5.473369 4.790328 2.596702 1.470018 1.577046 22 C 6.611686 6.176022 3.880866 2.616204 2.672101 23 C 8.507408 8.406300 6.081969 4.784125 4.869901 24 C 8.798376 8.378457 6.035641 4.829425 4.724507 25 C 10.197706 9.648471 7.314624 6.184701 5.966106 26 C 11.283499 10.872613 8.496784 7.330633 7.183753 27 C 12.575716 12.064504 9.701459 8.582102 8.362405 28 C 12.883287 12.165409 9.875646 8.846303 8.508263 29 C 11.955103 11.094488 8.888433 7.933234 7.519094 30 C 10.589754 9.789792 7.559241 6.561992 6.185616 31 C 14.282504 13.504289 11.237983 10.244408 9.870498 32 H 1.080343 3.137241 4.463862 4.874714 5.396200 33 H 3.152562 1.080367 2.872645 4.071163 4.444072 34 H 5.140207 5.498964 4.171107 2.766743 2.224460 35 H 7.335294 6.905242 6.325665 5.357370 3.799888 36 H 5.941506 4.880479 2.758615 2.181826 2.210462 37 H 9.280203 9.329323 7.023694 5.723088 5.842969 38 H 11.212160 10.988962 8.597641 7.384306 7.353580 39 H 13.429329 13.006024 10.618723 9.477082 9.300856 40 H 12.384511 11.373758 9.273045 8.416215 7.922929 41 H 9.912786 8.976135 6.844103 5.936557 5.481734 42 H 4.144968 2.665440 1.087058 2.177441 2.910802 43 H 3.901361 3.166792 1.093344 2.117371 3.552320 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453308 0.000000 19 C 2.757741 2.368368 1.345728 0.000000 20 C 2.442585 2.734021 2.358876 1.332420 0.000000 21 C 2.635815 3.734201 4.061910 3.636033 2.650332 22 C 3.089253 4.138363 4.658956 4.589432 3.875577 23 C 4.716434 5.575375 6.319391 6.622348 6.135443 24 C 4.823252 5.569175 6.005667 6.185538 5.771770 25 C 6.079830 6.651043 6.899531 7.103585 6.838610 26 C 7.148221 7.703379 8.065838 8.383549 8.141327 27 C 8.356205 8.808299 9.037695 9.355402 9.204802 28 C 8.637606 8.994372 8.998057 9.221604 9.153051 29 C 7.788373 8.122698 7.979165 8.084445 8.025666 30 C 6.477143 6.911352 6.863695 6.943134 6.785717 31 C 10.003839 10.288856 10.209290 10.437066 10.436857 32 H 5.549921 6.165190 6.837548 6.435558 5.622593 33 H 5.552761 6.155612 6.029471 4.912367 3.901262 34 H 1.082984 2.110059 3.400790 3.840460 3.432861 35 H 3.303886 2.190814 1.088551 2.162308 3.331274 36 H 3.477965 4.390101 4.380199 3.704284 2.727383 37 H 5.537889 6.339824 7.173434 7.582856 7.140225 38 H 7.195982 7.822406 8.368466 8.753607 8.450843 39 H 9.216517 9.667538 9.969087 10.346993 10.199049 40 H 8.287966 8.536751 8.212722 8.232601 8.247300 41 H 5.932938 6.345821 6.148237 6.087747 5.926998 42 H 4.315252 5.254591 5.273126 4.257571 2.956502 43 H 4.670780 5.865174 6.283219 5.523019 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477795 0.000000 23 C 3.889512 2.424042 0.000000 24 C 3.613730 2.216873 1.368185 0.000000 25 C 4.865750 3.587726 2.539723 1.475187 0.000000 26 C 6.100109 4.722883 3.020657 2.507199 1.401371 27 C 7.285085 5.974880 4.404468 3.778444 2.422091 28 C 7.450744 6.306167 5.207414 4.267472 2.792397 29 C 6.488821 5.518154 4.955097 3.765073 2.422232 30 C 5.126975 4.131835 3.774125 2.485888 1.400732 31 C 8.831633 7.726842 6.621232 5.705455 4.230391 32 H 6.299080 7.326592 9.052318 9.464463 10.893453 33 H 5.004833 6.456643 8.791241 8.601170 9.775354 34 H 2.959498 3.056486 4.259512 4.668608 6.013129 35 H 4.878555 5.282711 6.697698 6.297106 7.005761 36 H 1.085498 2.132413 4.487371 3.913990 4.948082 37 H 4.931590 3.482928 1.080120 2.212834 2.945385 38 H 6.296661 4.842522 2.719423 2.734980 2.162684 39 H 8.230250 6.869658 5.065795 4.654206 3.406305 40 H 6.950410 6.155815 5.898599 4.635085 3.406622 41 H 4.470059 3.733616 4.042116 2.677016 2.147233 42 H 2.751373 4.143551 6.477285 6.201069 7.347377 43 H 3.086788 4.116129 6.092365 6.138915 7.417075 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400207 0.000000 29 C 2.790504 2.428050 1.399006 0.000000 30 C 2.415988 2.790835 2.407758 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455531 3.722667 32 H 11.916760 13.236479 13.617368 12.743377 11.368062 33 H 11.057293 12.179685 12.161488 11.017312 9.768082 34 H 6.935319 8.214619 8.668427 7.962440 6.634561 35 H 8.117116 8.972834 8.855362 7.858310 6.870035 36 H 6.270206 7.334667 7.315567 6.227764 4.936407 37 H 2.909424 4.244464 5.282988 5.313716 4.315783 38 H 1.084508 2.132990 3.385669 3.874937 3.404067 39 H 2.148972 1.084066 2.156795 3.408777 3.874877 40 H 3.874708 3.408941 2.155564 1.084227 2.150311 41 H 3.394408 3.874165 3.393577 2.147393 1.083391 42 H 8.611496 9.726647 9.747564 8.659219 7.390355 43 H 8.515206 9.731340 9.979162 9.069441 7.753361 31 32 33 34 35 31 C 0.000000 32 H 15.030067 0.000000 33 H 13.451943 4.168715 0.000000 34 H 10.064702 5.530209 6.128829 0.000000 35 H 9.980389 7.868376 7.020427 4.186037 0.000000 36 H 8.634839 6.864923 4.859373 3.970494 5.126534 37 H 6.625212 9.746650 9.768509 4.953093 7.493725 38 H 4.586469 11.771475 11.271188 6.822271 8.481162 39 H 2.674087 14.050181 13.159911 8.994202 9.885376 40 H 2.674129 13.217798 11.199107 8.582362 8.028722 41 H 4.600062 10.739648 8.883729 6.241460 6.196350 42 H 11.056205 5.194192 2.568085 4.799434 6.245776 43 H 11.341488 4.809031 3.515641 4.756487 7.298736 36 37 38 39 40 36 H 0.000000 37 H 5.560184 0.000000 38 H 6.621937 2.243507 0.000000 39 H 8.334989 4.695121 2.459681 0.000000 40 H 6.548300 6.336474 4.959113 4.301785 0.000000 41 H 4.130438 4.790703 4.296393 4.958221 2.482540 42 H 2.486053 7.483305 8.843308 10.695872 8.924221 43 H 3.240706 6.969185 8.548041 10.602308 9.506678 41 42 43 41 H 0.000000 42 H 6.570537 0.000000 43 H 7.122656 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276179 0.0637679 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2443592286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000081 -0.000050 0.000040 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2090. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1324 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2090. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2410 1990. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000000837 0.000001958 -0.000000978 2 9 -0.000002335 0.000000109 -0.000001037 3 9 -0.000001781 0.000000939 0.000002454 4 8 -0.000000808 -0.000000329 -0.000001771 5 1 -0.000000433 0.000001060 -0.000000481 6 7 -0.000001173 0.000000420 -0.000000619 7 7 0.000000747 0.000003542 -0.000000702 8 7 -0.000000404 0.000001204 -0.000002560 9 7 0.000000067 -0.000000671 -0.000000730 10 7 -0.000000476 -0.000004764 0.000000385 11 6 -0.000000917 0.000000525 -0.000002695 12 6 0.000001340 0.000004099 0.000006413 13 6 -0.000000570 0.000000786 0.000001282 14 6 0.000003119 0.000005367 -0.000000663 15 6 -0.000002387 -0.000002864 0.000000684 16 6 -0.000000036 0.000001179 0.000000224 17 6 0.000003631 0.000004278 0.000001380 18 6 -0.000001360 0.000000767 0.000001836 19 6 -0.000000300 -0.000001784 0.000001000 20 6 0.000004058 0.000004409 -0.000001823 21 6 -0.000000885 -0.000000875 0.000002096 22 6 0.000000918 -0.000000741 -0.000002499 23 6 -0.000000812 -0.000000872 0.000001049 24 6 -0.000000299 -0.000001855 -0.000001171 25 6 -0.000000017 -0.000001288 0.000000667 26 6 -0.000000266 -0.000002286 -0.000000255 27 6 0.000000166 -0.000002024 -0.000000240 28 6 -0.000000465 -0.000004297 -0.000000529 29 6 -0.000000509 -0.000001895 0.000002226 30 6 -0.000000121 -0.000002260 -0.000000002 31 6 0.000000835 -0.000001538 0.000000485 32 1 0.000000028 0.000003024 -0.000001282 33 1 0.000000269 0.000002113 0.000000382 34 1 0.000000041 0.000001262 -0.000000625 35 1 0.000000825 0.000001941 0.000001162 36 1 0.000000041 0.000000559 -0.000000740 37 1 -0.000000397 -0.000001752 -0.000001768 38 1 -0.000000469 -0.000002329 -0.000001125 39 1 -0.000000314 -0.000003269 -0.000000914 40 1 0.000000033 -0.000002506 0.000000815 41 1 -0.000000129 -0.000001068 0.000001053 42 1 0.000000570 0.000000811 0.000000201 43 1 0.000000134 0.000000915 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006413 RMS 0.000001789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003443 RMS 0.000000713 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 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 35 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 DE= -4.87D-10 DEPred=-9.84D-10 R= 4.95D-01 Trust test= 4.95D-01 RLast= 5.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00029 0.00179 0.00287 0.00382 0.00595 Eigenvalues --- 0.00816 0.01271 0.01476 0.01578 0.01726 Eigenvalues --- 0.01781 0.01839 0.01896 0.01951 0.02047 Eigenvalues --- 0.02091 0.02101 0.02146 0.02158 0.02174 Eigenvalues --- 0.02194 0.02206 0.02221 0.02268 0.02352 Eigenvalues --- 0.02532 0.02550 0.02559 0.02644 0.02689 Eigenvalues --- 0.03009 0.03419 0.04102 0.05226 0.05682 Eigenvalues --- 0.05820 0.05973 0.06642 0.06738 0.07502 Eigenvalues --- 0.07776 0.08137 0.09105 0.10505 0.12233 Eigenvalues --- 0.13014 0.13376 0.14384 0.14766 0.15716 Eigenvalues --- 0.15964 0.15979 0.16016 0.16024 0.16075 Eigenvalues --- 0.16136 0.17154 0.18342 0.20241 0.20681 Eigenvalues --- 0.21858 0.22030 0.22766 0.22961 0.23580 Eigenvalues --- 0.23843 0.24215 0.24424 0.24757 0.24831 Eigenvalues --- 0.25970 0.26883 0.27156 0.27437 0.28751 Eigenvalues --- 0.29782 0.30236 0.30524 0.31941 0.32665 Eigenvalues --- 0.33224 0.33762 0.34296 0.34666 0.34929 Eigenvalues --- 0.35022 0.35159 0.35304 0.35417 0.35433 Eigenvalues --- 0.35483 0.35505 0.35599 0.35848 0.35954 Eigenvalues --- 0.36214 0.36637 0.38710 0.39976 0.42262 Eigenvalues --- 0.42685 0.44374 0.45445 0.45908 0.46377 Eigenvalues --- 0.46753 0.47858 0.48225 0.48997 0.49888 Eigenvalues --- 0.51001 0.51504 0.51820 0.52221 0.53280 Eigenvalues --- 0.54242 0.55162 0.56403 0.59305 0.61150 Eigenvalues --- 0.63863 0.67838 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.57599539D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12226 0.05191 0.82583 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010136 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 3.29524 -0.00000 -0.00001 -0.00000 -0.00001 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00001 0.00000 0.00001 2.53548 R4 2.54995 -0.00000 -0.00001 -0.00000 -0.00001 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60646 0.00000 0.00001 0.00000 0.00001 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00001 0.00000 0.00001 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49606 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53420 -0.00000 -0.00001 -0.00000 -0.00001 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86572 -0.00000 -0.00001 -0.00000 -0.00001 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00001 -0.00000 -0.00001 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78187 0.00000 0.00001 0.00000 0.00001 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 -0.00000 -0.00000 2.51790 R32 2.79263 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79474 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09739 0.00000 0.00001 -0.00000 0.00001 2.09740 A7 2.27368 -0.00000 -0.00001 -0.00000 -0.00001 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00001 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12496 0.00000 0.00000 0.00000 0.00001 2.12497 A12 1.92431 -0.00000 -0.00000 -0.00000 -0.00001 1.92430 A13 2.21689 0.00000 -0.00000 0.00000 -0.00000 2.21688 A14 2.14198 0.00000 0.00001 0.00000 0.00001 2.14199 A15 1.92432 -0.00000 -0.00000 -0.00000 -0.00001 1.92431 A16 1.88806 0.00000 -0.00000 0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96289 0.00000 0.00001 0.00000 0.00001 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 -0.00000 0.00000 -0.00000 1.91057 A21 1.97943 -0.00000 -0.00001 -0.00000 -0.00001 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0.00000 -0.00000 3.06846 D55 -2.48076 -0.00000 -0.00001 0.00000 -0.00001 -2.48077 D56 0.52194 -0.00000 -0.00001 0.00000 -0.00001 0.52193 D57 1.23358 -0.00000 -0.00001 0.00001 -0.00001 1.23357 D58 -2.04691 -0.00000 -0.00001 0.00000 -0.00001 -2.04691 D59 -0.20537 0.00000 0.00001 0.00000 0.00002 -0.20535 D60 -2.55786 0.00000 0.00001 0.00000 0.00001 -2.55785 D61 2.32218 0.00000 0.00002 0.00000 0.00002 2.32220 D62 -0.03030 0.00000 0.00001 -0.00000 0.00001 -0.03029 D63 3.13425 -0.00000 -0.00001 -0.00000 -0.00001 3.13425 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00001 0.00000 -0.00001 -0.02241 D66 2.91692 -0.00000 -0.00000 0.00000 0.00000 2.91693 D67 -2.83273 0.00000 0.00001 0.00001 0.00002 -2.83271 D68 0.51035 0.00000 0.00002 0.00001 0.00003 0.51038 D69 0.50698 0.00000 0.00001 0.00001 0.00002 0.50700 D70 -2.43312 0.00000 0.00001 0.00001 0.00002 -2.43310 D71 -0.27124 -0.00000 -0.00002 -0.00001 -0.00003 -0.27126 D72 2.65371 0.00000 -0.00002 -0.00001 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0.01363 D91 0.00570 -0.00000 -0.00001 -0.00000 -0.00001 0.00568 D92 -3.12914 -0.00000 -0.00003 -0.00000 -0.00003 -3.12917 D93 3.13594 0.00000 0.00001 0.00000 0.00001 3.13595 D94 -0.00443 0.00000 0.00001 0.00000 0.00001 -0.00442 D95 -0.00446 0.00000 0.00001 0.00000 0.00001 -0.00445 D96 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D97 -0.00291 0.00000 0.00001 0.00000 0.00001 -0.00291 D98 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13203 0.00000 0.00002 0.00000 0.00002 3.13205 D100 -0.00631 0.00000 0.00001 0.00000 0.00001 -0.00630 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00001 0.00000 0.00001 3.13720 D104 -0.00256 0.00000 0.00001 0.00000 0.00001 -0.00255 D105 0.00239 -0.00000 -0.00000 -0.00000 -0.00001 0.00238 D106 -3.14044 -0.00000 -0.00001 -0.00000 -0.00001 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000571 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-4.295922D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636834 5.304916 7.292603 2 9 0 -1.112322 7.928962 3.839579 3 9 0 3.889908 9.619469 3.879520 4 8 0 3.111888 5.625459 4.902898 5 1 0 3.255977 5.387750 3.965298 6 7 0 5.261684 7.451489 0.951931 7 7 0 4.353257 6.048859 2.459989 8 7 0 4.952823 7.085665 3.083784 9 7 0 2.052630 7.543069 8.479015 10 7 0 -0.385660 9.409276 15.450046 11 6 0 4.561716 6.314279 1.182973 12 6 0 5.485919 7.911084 2.171164 13 6 0 4.938226 7.172781 4.535994 14 6 0 3.537397 6.927713 5.062588 15 6 0 2.418954 8.007000 4.925720 16 6 0 1.062350 7.512986 4.591926 17 6 0 0.117056 8.365590 4.152949 18 6 0 0.347521 9.796717 4.257156 19 6 0 1.635697 10.182270 4.203009 20 6 0 2.660497 9.346062 4.363874 21 6 0 3.072401 7.578974 6.295711 22 6 0 2.291728 6.919488 7.363184 23 6 0 1.000714 5.525884 8.868889 24 6 0 1.320333 6.766171 9.349996 25 6 0 0.952470 7.318229 10.667603 26 6 0 0.308998 6.531125 11.632101 27 6 0 -0.038506 7.064104 12.863033 28 6 0 0.260196 8.402485 13.146035 29 6 0 0.906638 9.198295 12.194188 30 6 0 1.248446 8.654651 10.964965 31 6 0 -0.097578 8.960151 14.422294 32 1 0 4.195840 5.665570 0.400379 33 1 0 6.012016 8.815997 2.438647 34 1 0 0.832078 6.462180 4.716974 35 1 0 -0.482291 10.433373 4.558856 36 1 0 3.700039 8.372169 6.689687 37 1 0 0.433037 4.739023 9.343496 38 1 0 0.080566 5.490847 11.427651 39 1 0 -0.535910 6.451575 13.606403 40 1 0 1.135892 10.233597 12.420332 41 1 0 1.748634 9.261469 10.219766 42 1 0 5.324477 8.148081 4.821119 43 1 0 5.582431 6.391167 4.947673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134866 0.000000 3 F 5.944816 5.280313 0.000000 4 O 2.826521 4.927547 4.195798 0.000000 5 H 3.701276 5.055255 4.279797 0.977938 0.000000 6 N 7.612584 7.013875 3.892645 4.854498 4.166804 7 N 5.593439 5.942272 3.870273 2.772736 1.976623 8 N 5.646326 6.169956 2.860619 2.971601 2.557199 9 N 2.567059 5.629405 5.370510 4.193789 5.144618 10 N 9.353081 11.726991 12.337006 11.738502 12.701718 11 C 6.848455 6.469889 4.318214 4.051459 3.210100 12 C 6.916408 6.805932 2.895567 4.280475 3.815595 13 C 4.689030 6.137258 2.741570 2.421638 2.518331 14 C 3.349414 4.911022 2.961328 1.379283 1.911734 15 C 3.676290 3.695362 2.420391 2.480406 2.912643 16 C 3.535429 2.338431 3.597203 2.803581 3.117899 17 C 4.640568 1.341720 3.985146 4.127924 4.330770 18 C 5.572481 2.407077 3.566865 5.045602 5.289923 19 C 5.773575 3.572266 2.345817 4.840817 5.066482 20 C 5.094722 4.064138 1.349371 3.786447 4.022647 21 C 2.868098 4.864872 3.266483 2.399522 3.204058 22 C 1.743763 5.002238 4.688282 2.898306 3.849887 23 C 1.714104 5.961012 7.070974 4.494002 5.399120 24 C 2.543286 6.134703 6.683571 4.928242 5.885723 25 C 3.989036 7.159488 7.746116 6.384386 7.345325 26 C 4.700848 8.043475 9.080929 7.345651 8.292880 27 C 6.077105 9.128186 10.132415 8.680924 9.635014 28 C 6.764076 9.419031 10.026173 9.153869 10.116782 29 C 6.302152 8.688320 8.843697 8.413750 9.367726 30 C 4.985761 7.541284 7.623104 7.028305 7.981113 31 C 8.197647 10.681147 11.290917 10.584882 11.548036 32 H 7.360797 6.717709 5.275541 4.631332 3.697184 33 H 7.418274 7.314755 2.687941 4.966166 4.656102 34 H 2.936113 2.588814 4.474385 2.435612 2.755850 35 H 6.185882 2.680741 4.498895 6.012697 6.307557 36 H 3.745445 5.610558 3.080396 3.329106 4.065248 37 H 2.444489 6.546521 8.100848 5.261266 6.108589 38 H 4.422122 8.058922 9.409085 7.195793 8.110523 39 H 6.774933 9.894735 11.146105 9.473115 10.414464 40 H 7.129968 9.164885 8.994844 9.036111 9.973194 41 H 4.922915 7.118106 6.701637 6.583928 7.509738 42 H 5.271672 6.514891 2.260438 3.356464 3.553948 43 H 4.716606 6.957902 3.798358 2.586870 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614697 6.142382 0.000000 10 N 15.681861 14.229944 13.668321 7.617300 0.000000 11 C 1.355205 1.320861 2.088321 7.812661 15.414439 12 C 1.322134 2.198687 1.341038 7.191098 14.596188 13 C 3.609407 2.432115 1.454894 4.900121 12.347558 14 C 4.488319 2.865576 2.438040 3.775602 11.377514 15 C 4.917388 3.695358 3.265283 3.602129 10.981516 16 C 5.557675 4.185557 4.194386 4.011361 11.117168 17 C 6.127748 5.116517 5.115268 4.810181 11.356338 18 C 6.369741 5.772535 5.471326 5.080396 11.223567 19 C 5.583409 5.244839 4.673858 5.042166 11.453351 20 C 4.690089 4.166744 3.464503 4.533726 11.497229 21 C 5.776262 4.323725 3.754439 2.409987 9.955403 22 C 7.085748 5.389732 5.042053 1.300423 8.874953 23 C 9.194675 7.251692 7.177709 2.308151 7.766234 24 C 9.302226 7.562099 7.249997 1.377838 6.863456 25 C 10.629270 8.974496 8.577367 2.459842 5.388397 26 C 11.808564 10.035747 9.744041 3.742490 4.831460 27 C 13.042870 11.337620 10.979415 4.880766 3.508986 28 C 13.214214 11.682648 11.180503 5.072720 2.596002 29 C 12.182204 10.795960 10.189910 4.225586 3.509296 30 C 10.854240 9.421497 8.848566 2.839414 4.832775 31 C 14.575610 13.091305 12.553168 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566371 16.170898 33 H 2.152953 3.226297 2.128883 7.333698 14.511332 34 H 5.897092 4.202798 4.476224 4.100125 11.196745 35 H 7.409102 6.856510 6.551599 5.490658 10.939659 36 H 6.017327 4.869784 4.028286 2.569642 9.721750 37 H 10.054436 8.029101 8.069646 3.351579 7.731201 38 H 11.850267 9.949182 9.792979 4.098183 5.634812 39 H 13.955200 12.178205 11.885023 5.846538 3.488493 40 H 12.501460 11.272617 10.566435 4.859354 3.489097 41 H 10.075233 8.793126 8.119309 2.464858 5.650919 42 H 3.931895 3.305288 2.070069 4.944818 12.131379 43 H 4.146459 2.795821 2.086340 5.124135 12.450981 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059180 3.622718 1.516470 0.000000 15 C 4.633022 4.123475 2.682263 1.560291 0.000000 16 C 5.030251 5.058313 3.891180 2.586489 1.481838 17 C 5.725700 5.740970 4.981285 3.820166 2.454485 18 C 6.271955 5.857483 5.295032 4.365228 2.817960 19 C 5.713455 4.910284 4.480469 3.866197 2.422313 20 C 4.787951 3.853589 3.152907 2.665627 1.472107 21 C 5.473354 4.790329 2.596709 1.470019 1.577046 22 C 6.611667 6.176017 3.880864 2.616200 2.672097 23 C 8.507386 8.406292 6.081960 4.784121 4.869900 24 C 8.798354 8.378458 6.035652 4.829424 4.724494 25 C 10.197686 9.648477 7.314645 6.184703 5.966089 26 C 11.283479 10.872631 8.496834 7.330644 7.183709 27 C 12.575695 12.064523 9.701508 8.582112 8.362363 28 C 12.883266 12.165420 9.875674 8.846305 8.508245 29 C 11.955083 11.094491 8.888438 7.933231 7.519104 30 C 10.589734 9.789790 7.559238 6.561987 6.185630 31 C 14.282481 13.504301 11.238012 10.244410 9.870479 32 H 1.080344 3.137247 4.463870 4.874704 5.396140 33 H 3.152567 1.080367 2.872638 4.071170 4.444109 34 H 5.140160 5.498973 4.171110 2.766753 2.224460 35 H 7.335226 6.905255 6.325661 5.357359 3.799881 36 H 5.941489 4.880472 2.758628 2.181824 2.210454 37 H 9.280171 9.329305 7.023673 5.723075 5.842969 38 H 11.212144 10.988991 8.597714 7.384328 7.353516 39 H 13.429307 13.006048 10.618786 9.477095 9.300798 40 H 12.384489 11.373752 9.273032 8.416204 7.922954 41 H 9.912770 8.976126 6.844076 5.936546 5.481784 42 H 4.144966 2.665425 1.087058 2.177443 2.910826 43 H 3.901377 3.166775 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635819 3.734201 4.061903 3.636023 2.650331 22 C 3.089252 4.138360 4.658948 4.589426 3.875578 23 C 4.716437 5.575381 6.319395 6.622353 6.135453 24 C 4.823226 5.569139 6.005630 6.185520 5.771766 25 C 6.079791 6.650985 6.899472 7.103556 6.838601 26 C 7.148122 7.703234 8.065692 8.383459 8.141285 27 C 8.356111 8.808158 9.037551 9.355316 9.204763 28 C 8.637560 8.994301 8.997982 9.221570 9.153039 29 C 7.788382 8.122707 7.979173 8.084471 8.025688 30 C 6.477164 6.911379 6.863722 6.943171 6.785745 31 C 10.003791 10.288781 10.209211 10.437030 10.436843 32 H 5.549844 6.165092 6.837445 6.435441 5.622508 33 H 5.552805 6.155669 6.029535 4.912418 3.901301 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303887 2.190823 1.088551 2.162303 3.331273 36 H 3.477959 4.390086 4.380174 3.704260 2.727365 37 H 5.537899 6.339843 7.173454 7.582871 7.140239 38 H 7.195838 7.822197 8.368261 8.753475 8.450779 39 H 9.216389 9.667348 9.968894 10.346873 10.198991 40 H 8.288007 8.536809 8.212785 8.232668 8.247342 41 H 5.933023 6.345938 6.148360 6.087856 5.927067 42 H 4.315275 5.254617 5.273153 4.257591 2.956522 43 H 4.670778 5.865174 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475189 0.000000 26 C 6.100118 4.722890 3.020649 2.507199 1.401372 27 C 7.285092 5.974885 4.404462 3.778444 2.422091 28 C 7.450745 6.306169 5.207415 4.267473 2.792396 29 C 6.488818 5.518155 4.955105 3.765076 2.422232 30 C 5.126970 4.131834 3.774134 2.485890 1.400732 31 C 8.831634 7.726844 6.621234 5.705456 4.230391 32 H 6.299061 7.326568 9.052292 9.464433 10.893421 33 H 5.004848 6.456652 8.791245 8.601187 9.775379 34 H 2.959508 3.056491 4.259517 4.668586 6.013094 35 H 4.878534 5.282691 6.697696 6.297050 7.005673 36 H 1.085497 2.132421 4.487383 3.914010 4.948105 37 H 4.931588 3.482929 1.080121 2.212841 2.945398 38 H 6.296678 4.842535 2.719405 2.734982 2.162686 39 H 8.230259 6.869663 5.065783 4.654204 3.406304 40 H 6.950401 6.155812 5.898608 4.635086 3.406622 41 H 4.470051 3.733616 4.042134 2.677023 2.147235 42 H 2.751391 4.143561 6.477289 6.201094 7.347413 43 H 3.086802 4.116132 6.092354 6.138938 7.417115 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916723 13.236440 13.617332 12.743348 11.368034 33 H 11.057334 12.179728 12.161521 11.017333 9.768097 34 H 6.935225 8.214531 8.668385 7.962450 6.634582 35 H 8.116925 8.972641 8.855249 7.858297 6.870046 36 H 6.270252 7.334710 7.315591 6.227769 4.936406 37 H 2.909420 4.244466 5.283003 5.313741 4.315808 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611564 9.726715 9.747609 8.659238 7.390364 43 H 8.515295 9.731429 9.979215 9.069454 7.753360 31 32 33 34 35 31 C 0.000000 32 H 15.030029 0.000000 33 H 13.451978 4.168720 0.000000 34 H 10.064658 5.530142 6.128865 0.000000 35 H 9.980270 7.868277 7.020486 4.186041 0.000000 36 H 8.634861 6.864902 4.859378 3.970498 5.126489 37 H 6.625229 9.746616 9.768504 4.953101 7.493746 38 H 4.586468 11.771437 11.271243 6.822129 8.480903 39 H 2.674091 14.050137 13.159962 8.994079 9.885125 40 H 2.674128 13.217769 11.199116 8.582401 8.028775 41 H 4.600057 10.739631 8.883732 6.241540 6.196474 42 H 11.056251 5.194191 2.568072 4.799454 6.245790 43 H 11.341544 4.809055 3.515616 4.756483 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.622002 2.243474 0.000000 39 H 8.335041 4.695111 2.459676 0.000000 40 H 6.548287 6.336503 4.959113 4.301787 0.000000 41 H 4.130412 4.790737 4.296397 4.958221 2.482534 42 H 2.486073 7.483298 8.843402 10.695956 8.924217 43 H 3.240738 6.969154 8.548170 10.602422 9.506662 41 42 43 41 H 0.000000 42 H 6.570516 0.000000 43 H 7.122612 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276215 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475030810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000210 -0.000138 0.000092 Rot= 1.000000 0.000003 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1978 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1848 687. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000164 -0.000000143 -0.000001012 2 9 0.000000011 0.000001518 0.000000052 3 9 0.000000075 0.000001333 0.000000971 4 8 0.000000012 0.000000887 -0.000000950 5 1 -0.000000017 0.000001351 -0.000000923 6 7 0.000000093 0.000002543 -0.000000131 7 7 0.000000105 0.000002105 -0.000000664 8 7 0.000000301 0.000001517 -0.000000085 9 7 -0.000000036 -0.000000682 0.000000009 10 7 -0.000000177 -0.000003775 0.000000824 11 6 0.000000170 0.000002677 -0.000000735 12 6 0.000000012 0.000002032 0.000000280 13 6 0.000000032 0.000001098 -0.000000061 14 6 0.000000119 0.000000645 -0.000000206 15 6 -0.000000035 0.000001107 0.000000286 16 6 0.000000102 0.000001051 -0.000000126 17 6 0.000000213 0.000001392 0.000000363 18 6 0.000000060 0.000001337 0.000000918 19 6 0.000000202 0.000001297 0.000001334 20 6 0.000000304 0.000001034 0.000000763 21 6 0.000000065 0.000000307 0.000000021 22 6 -0.000000063 -0.000000243 -0.000000398 23 6 -0.000000178 -0.000000936 -0.000000890 24 6 -0.000000089 -0.000001079 -0.000000454 25 6 -0.000000134 -0.000001689 -0.000000178 26 6 -0.000000205 -0.000002182 -0.000000495 27 6 -0.000000231 -0.000002713 -0.000000284 28 6 -0.000000139 -0.000002711 0.000000361 29 6 -0.000000075 -0.000002359 0.000000696 30 6 -0.000000065 -0.000001766 0.000000495 31 6 -0.000000170 -0.000003526 0.000000427 32 1 0.000000107 0.000002915 -0.000000783 33 1 0.000000227 0.000001841 0.000000696 34 1 0.000000006 0.000001090 -0.000000542 35 1 0.000000166 0.000001168 0.000001159 36 1 0.000000047 -0.000000033 0.000000411 37 1 -0.000000168 -0.000001064 -0.000001398 38 1 -0.000000199 -0.000001963 -0.000001006 39 1 -0.000000225 -0.000002989 -0.000000604 40 1 -0.000000070 -0.000002514 0.000001171 41 1 -0.000000039 -0.000001506 0.000000770 42 1 0.000000071 0.000000811 0.000000359 43 1 -0.000000020 0.000000818 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003775 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000052 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 113 114 115 DE= -4.43D-10 DEPred=-4.30D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00193 0.00284 0.00319 0.00741 Eigenvalues --- 0.00818 0.01233 0.01487 0.01566 0.01729 Eigenvalues --- 0.01752 0.01849 0.01930 0.02014 0.02058 Eigenvalues --- 0.02091 0.02100 0.02145 0.02164 0.02171 Eigenvalues --- 0.02192 0.02206 0.02219 0.02274 0.02354 Eigenvalues --- 0.02524 0.02541 0.02566 0.02612 0.02696 Eigenvalues --- 0.02984 0.03477 0.04231 0.05237 0.05675 Eigenvalues --- 0.05844 0.05998 0.06666 0.06774 0.07558 Eigenvalues --- 0.07763 0.08118 0.09118 0.10552 0.12176 Eigenvalues --- 0.12907 0.13599 0.14392 0.14828 0.15740 Eigenvalues --- 0.15964 0.15974 0.16019 0.16028 0.16088 Eigenvalues --- 0.16127 0.17144 0.18431 0.20197 0.20650 Eigenvalues --- 0.21839 0.21964 0.22608 0.22997 0.23431 Eigenvalues --- 0.23857 0.24209 0.24551 0.24828 0.24896 Eigenvalues --- 0.25969 0.26627 0.27481 0.28201 0.28878 Eigenvalues --- 0.29710 0.30583 0.30602 0.31861 0.32675 Eigenvalues --- 0.33200 0.33755 0.34335 0.34586 0.34914 Eigenvalues --- 0.35019 0.35286 0.35333 0.35413 0.35475 Eigenvalues --- 0.35521 0.35528 0.35629 0.35871 0.35968 Eigenvalues --- 0.36216 0.36709 0.39287 0.40169 0.42425 Eigenvalues --- 0.42712 0.44560 0.45395 0.45929 0.46401 Eigenvalues --- 0.46594 0.47795 0.48336 0.49567 0.50122 Eigenvalues --- 0.50515 0.51450 0.51853 0.52395 0.53941 Eigenvalues --- 0.54610 0.55227 0.56380 0.59327 0.61169 Eigenvalues --- 0.64057 0.69304 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.88572070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52900288D-04 Quartic linear search produced a step of -0.02529. Iteration 1 RMS(Cart)= 0.00009918 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 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 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-3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000581 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-2.468229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636778 5.304927 7.292587 2 9 0 -1.112304 7.929046 3.839562 3 9 0 3.889959 9.619452 3.879540 4 8 0 3.111851 5.625453 4.902886 5 1 0 3.255933 5.387750 3.965283 6 7 0 5.261696 7.451476 0.951939 7 7 0 4.353223 6.048857 2.459981 8 7 0 4.952822 7.085636 3.083789 9 7 0 2.052631 7.543061 8.479018 10 7 0 -0.385674 9.409268 15.450045 11 6 0 4.561692 6.314286 1.182968 12 6 0 5.485945 7.911049 2.171179 13 6 0 4.938223 7.172738 4.536000 14 6 0 3.537388 6.927695 5.062587 15 6 0 2.418967 8.007009 4.925724 16 6 0 1.062355 7.513023 4.591920 17 6 0 0.117081 8.365648 4.152940 18 6 0 0.347574 9.796771 4.257155 19 6 0 1.635758 10.182298 4.203020 20 6 0 2.660540 9.346067 4.363886 21 6 0 3.072401 7.578959 6.295713 22 6 0 2.291712 6.919483 7.363180 23 6 0 1.000666 5.525898 8.868876 24 6 0 1.320319 6.766172 9.349993 25 6 0 0.952467 7.318226 10.667605 26 6 0 0.309161 6.531068 11.632168 27 6 0 -0.038348 7.064045 12.863101 28 6 0 0.260189 8.402477 13.146035 29 6 0 0.906473 9.198340 12.194125 30 6 0 1.248285 8.654697 10.964902 31 6 0 -0.097588 8.960143 14.422293 32 1 0 4.195795 5.665597 0.400367 33 1 0 6.012074 8.815940 2.438674 34 1 0 0.832061 6.462222 4.716961 35 1 0 -0.482228 10.433441 4.558852 36 1 0 3.700057 8.372136 6.689696 37 1 0 0.432956 4.739055 9.343473 38 1 0 0.080873 5.490747 11.427773 39 1 0 -0.535622 6.451475 13.606523 40 1 0 1.135601 10.233681 12.420218 41 1 0 1.748351 9.261555 10.219654 42 1 0 5.324495 8.148027 4.821135 43 1 0 5.582410 6.391106 4.947674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944815 5.280312 0.000000 4 O 2.826525 4.927543 4.195797 0.000000 5 H 3.701279 5.055243 4.279795 0.977937 0.000000 6 N 7.612589 7.013866 3.892638 4.854501 4.166809 7 N 5.593441 5.942250 3.870260 2.772735 1.976624 8 N 5.646331 6.169950 2.860616 2.971603 2.557202 9 N 2.567059 5.629417 5.370509 4.193791 5.144619 10 N 9.353077 11.726992 12.337009 11.738504 12.701718 11 C 6.848457 6.469867 4.318200 4.051459 3.210102 12 C 6.916413 6.805932 2.895567 4.280478 3.815600 13 C 4.689033 6.137255 2.741570 2.421639 2.518333 14 C 3.349417 4.911021 2.961327 1.379283 1.911734 15 C 3.676289 3.695362 2.420390 2.480407 2.912641 16 C 3.535428 2.338431 3.597202 2.803579 3.117891 17 C 4.640568 1.341720 3.985145 4.127921 4.330760 18 C 5.572481 2.407077 3.566865 5.045601 5.289916 19 C 5.773575 3.572267 2.345816 4.840816 5.066476 20 C 5.094721 4.064137 1.349370 3.786446 4.022643 21 C 2.868099 4.864873 3.266482 2.399522 3.204057 22 C 1.743764 5.002242 4.688280 2.898308 3.849888 23 C 1.714104 5.961019 7.070973 4.494005 5.399123 24 C 2.543285 6.134718 6.683570 4.928243 5.885724 25 C 3.989035 7.159507 7.746116 6.384387 7.345325 26 C 4.700846 8.043606 9.080940 7.345641 8.292874 27 C 6.077102 9.128300 10.132426 8.680917 9.635009 28 C 6.764072 9.419040 10.026175 9.153871 10.116782 29 C 6.302149 8.688226 8.843689 8.413761 9.367731 30 C 4.985758 7.541181 7.623093 7.028317 7.981119 31 C 8.197642 10.681152 11.290920 10.584884 11.548037 32 H 7.360798 6.717677 5.275523 4.631331 3.697184 33 H 7.418281 7.314767 2.687954 4.966170 4.656107 34 H 2.936111 2.588814 4.474384 2.435609 2.755842 35 H 6.185883 2.680740 4.498895 6.012696 6.307549 36 H 3.745446 5.610562 3.080395 3.329106 4.065247 37 H 2.444491 6.546518 8.100846 5.261273 6.108595 38 H 4.422119 8.059151 9.409100 7.195771 8.110510 39 H 6.774931 9.894913 11.146122 9.473102 10.414457 40 H 7.129964 9.164719 8.994829 9.036128 9.973203 41 H 4.922913 7.117899 6.701613 6.583949 7.509748 42 H 5.271673 6.514891 2.260439 3.356465 3.553950 43 H 4.716610 6.957899 3.798357 2.586870 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614693 6.142381 0.000000 10 N 15.681862 14.229942 13.668324 7.617301 0.000000 11 C 1.355206 1.320862 2.088321 7.812658 15.414436 12 C 1.322135 2.198687 1.341038 7.191098 14.596192 13 C 3.609407 2.432116 1.454894 4.900119 12.347563 14 C 4.488319 2.865572 2.438041 3.775603 11.377517 15 C 4.917386 3.695347 3.265283 3.602131 10.981515 16 C 5.557671 4.185542 4.194384 4.011368 11.117167 17 C 6.127739 5.116496 5.115263 4.810192 11.356340 18 C 6.369729 5.772514 5.471321 5.080408 11.223573 19 C 5.583399 5.244820 4.673854 5.042173 11.453355 20 C 4.690082 4.166729 3.464500 4.533728 11.497231 21 C 5.776260 4.323720 3.754438 2.409988 9.955406 22 C 7.085749 5.389729 5.042054 1.300424 8.874953 23 C 9.194678 7.251693 7.177712 2.308152 7.766227 24 C 9.302225 7.562097 7.249997 1.377838 6.863454 25 C 10.629269 8.974493 8.577366 2.459843 5.388396 26 C 11.808558 10.035735 9.744020 3.742483 4.831461 27 C 13.042865 11.337610 10.979398 4.880762 3.508986 28 C 13.214214 11.682646 11.180504 5.072721 2.596002 29 C 12.182209 10.795966 10.189930 4.225594 3.509295 30 C 10.854245 9.421503 8.848587 2.839424 4.832774 31 C 14.575611 13.091303 12.553171 6.477198 1.158007 32 H 2.151683 2.100877 3.128954 8.566366 16.170892 33 H 2.152953 3.226296 2.128882 7.333700 14.511339 34 H 5.897091 4.202787 4.476223 4.100131 11.196742 35 H 7.409089 6.856488 6.551594 5.490675 10.939668 36 H 6.017323 4.869778 4.028284 2.569640 9.721756 37 H 10.054442 8.029106 8.069652 3.351579 7.731188 38 H 11.850252 9.949158 9.792938 4.098168 5.634815 39 H 13.955192 12.178190 11.884995 5.846531 3.488495 40 H 12.501469 11.272629 10.566469 4.859366 3.489095 41 H 10.075242 8.793140 8.119349 2.464877 5.650917 42 H 3.931895 3.305288 2.070069 4.944814 12.131384 43 H 4.146461 2.795827 2.086341 5.124132 12.450989 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537218 0.000000 14 C 4.059177 3.622720 1.516470 0.000000 15 C 4.633012 4.123479 2.682264 1.560293 0.000000 16 C 5.030237 5.058316 3.891179 2.586488 1.481838 17 C 5.725678 5.740970 4.981283 3.820165 2.454485 18 C 6.271931 5.857482 5.295031 4.365229 2.817961 19 C 5.713434 4.910284 4.480469 3.866198 2.422313 20 C 4.787935 3.853590 3.152907 2.665627 1.472106 21 C 5.473349 4.790329 2.596709 1.470019 1.577046 22 C 6.611664 6.176018 3.880864 2.616201 2.672097 23 C 8.507387 8.406296 6.081961 4.784122 4.869901 24 C 8.798352 8.378457 6.035649 4.829424 4.724496 25 C 10.197683 9.648477 7.314643 6.184703 5.966091 26 C 11.283475 10.872615 8.496797 7.330631 7.183737 27 C 12.575691 12.064510 9.701478 8.582103 8.362388 28 C 12.883263 12.165422 9.875676 8.846307 8.508246 29 C 11.955081 11.094508 8.888472 7.933244 7.519080 30 C 10.589732 9.789808 7.559274 6.562000 6.185602 31 C 14.282479 13.504305 11.238016 10.244413 9.870479 32 H 1.080343 3.137247 4.463870 4.874699 5.396126 33 H 3.152567 1.080367 2.872637 4.071174 4.444119 34 H 5.140150 5.498977 4.171109 2.766752 2.224460 35 H 7.335200 6.905254 6.325662 5.357361 3.799882 36 H 5.941483 4.880470 2.758626 2.181823 2.210454 37 H 9.280176 9.329311 7.023678 5.723079 5.842968 38 H 11.212136 10.988958 8.597644 7.384301 7.353564 39 H 13.429302 13.006026 10.618738 9.477080 9.300837 40 H 12.384488 11.373782 9.273090 8.416225 7.922912 41 H 9.912768 8.976158 6.844148 5.936572 5.481725 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442589 2.734027 2.358884 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636026 2.650331 22 C 3.089254 4.138364 4.658954 4.589428 3.875579 23 C 4.716441 5.575387 6.319402 6.622357 6.135455 24 C 4.823234 5.569152 6.005644 6.185528 5.771769 25 C 6.079800 6.651001 6.899488 7.103566 6.838605 26 C 7.148190 7.703338 8.065798 8.383531 8.141322 27 C 8.356169 8.808247 9.037645 9.355380 9.204796 28 C 8.637562 8.994309 8.997993 9.221577 9.153043 29 C 7.788331 8.122632 7.979096 8.084416 8.025659 30 C 6.477104 6.911294 6.863634 6.943108 6.785710 31 C 10.003792 10.288786 10.209219 10.437035 10.436847 32 H 5.549824 6.165062 6.837413 6.435414 5.622487 33 H 5.552816 6.155681 6.029549 4.912432 3.901314 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380180 3.704264 2.727367 37 H 5.537897 6.339841 7.173452 7.582868 7.140237 38 H 7.195957 7.822375 8.368436 8.753592 8.450839 39 H 9.216479 9.667487 9.969038 10.346971 10.199042 40 H 8.287918 8.536674 8.212641 8.232566 8.247289 41 H 5.932903 6.345762 6.148172 6.087719 5.926993 42 H 4.315275 5.254617 5.273155 4.257593 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722884 3.020651 2.507197 1.401372 27 C 7.285086 5.974881 4.404461 3.778443 2.422091 28 C 7.450747 6.306169 5.207409 4.267471 2.792395 29 C 6.488829 5.518160 4.955096 3.765076 2.422232 30 C 5.126982 4.131840 3.774126 2.485890 1.400732 31 C 8.831637 7.726844 6.621227 5.705454 4.230389 32 H 6.299053 7.326564 9.052293 9.464430 10.893417 33 H 5.004852 6.456656 8.791250 8.601188 9.775381 34 H 2.959507 3.056492 4.259521 4.668593 6.013102 35 H 4.878540 5.282699 6.697706 6.297069 7.005696 36 H 1.085497 2.132421 4.487383 3.914008 4.948104 37 H 4.931589 3.482930 1.080121 2.212839 2.945393 38 H 6.296659 4.842521 2.719414 2.734978 2.162685 39 H 8.230249 6.869656 5.065785 4.654202 3.406304 40 H 6.950418 6.155821 5.898598 4.635086 3.406621 41 H 4.470073 3.733628 4.042124 2.677024 2.147235 42 H 2.751389 4.143560 6.477288 6.201089 7.347408 43 H 3.086802 4.116133 6.092355 6.138934 7.417111 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236441 13.617326 12.743337 11.368023 33 H 11.057314 12.179713 12.161526 11.017359 9.768124 34 H 6.935290 8.214584 8.668386 7.962402 6.634527 35 H 8.117057 8.972760 8.855265 7.858203 6.869940 36 H 6.270227 7.334692 7.315595 6.227797 4.936437 37 H 2.909426 4.244465 5.282991 5.313723 4.315791 38 H 1.084508 2.132989 3.385668 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150310 41 H 3.394411 3.874165 3.393574 2.147391 1.083391 42 H 8.611522 9.726681 9.747610 8.659275 7.390404 43 H 8.515234 9.731380 9.979217 9.069509 7.753420 31 32 33 34 35 31 C 0.000000 32 H 15.030023 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064657 5.530127 6.128876 0.000000 35 H 9.980283 7.868242 7.020500 4.186041 0.000000 36 H 8.634867 6.864894 4.859379 3.970498 5.126498 37 H 6.625215 9.746620 9.768511 4.953100 7.493744 38 H 4.586469 11.771442 11.271200 6.822246 8.481120 39 H 2.674091 14.050142 13.159934 8.994164 9.885305 40 H 2.674128 13.217753 11.199160 8.582319 8.028596 41 H 4.600057 10.739613 8.883780 6.241432 6.196247 42 H 11.056255 5.194190 2.568071 4.799453 6.245794 43 H 11.341549 4.809061 3.515609 4.756480 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621954 2.243504 0.000000 39 H 8.335011 4.695117 2.459678 0.000000 40 H 6.548333 6.336480 4.959114 4.301788 0.000000 41 H 4.130475 4.790716 4.296396 4.958221 2.482534 42 H 2.486070 7.483301 8.843324 10.695901 8.924284 43 H 3.240737 6.969161 8.548055 10.602341 9.506756 41 42 43 41 H 0.000000 42 H 6.570598 0.000000 43 H 7.122728 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2476806590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000122 0.000091 -0.000061 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2630 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3229 240. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000150 -0.000000005 -0.000001156 2 9 0.000000176 0.000001595 0.000000024 3 9 0.000000300 0.000001434 0.000000981 4 8 0.000000013 0.000000899 -0.000000442 5 1 0.000000061 0.000001323 -0.000001292 6 7 0.000000007 0.000002442 0.000000315 7 7 0.000000019 0.000002030 -0.000000765 8 7 0.000000231 0.000001664 0.000000049 9 7 -0.000000150 -0.000000760 -0.000000207 10 7 -0.000000140 -0.000003944 0.000000635 11 6 0.000000274 0.000002621 -0.000000778 12 6 0.000000203 0.000002047 0.000000063 13 6 -0.000000013 0.000000876 -0.000000176 14 6 -0.000000075 0.000001002 -0.000000296 15 6 0.000000058 0.000000665 0.000000080 16 6 0.000000118 0.000001116 -0.000000034 17 6 -0.000000014 0.000001337 0.000000439 18 6 0.000000265 0.000001345 0.000000894 19 6 0.000000119 0.000000990 0.000001282 20 6 0.000000045 0.000001378 0.000000847 21 6 -0.000000103 0.000000159 0.000000131 22 6 0.000000069 -0.000000214 -0.000000239 23 6 -0.000000047 -0.000000962 -0.000000920 24 6 -0.000000098 -0.000001023 -0.000000381 25 6 -0.000000161 -0.000001659 -0.000000160 26 6 -0.000000153 -0.000002031 -0.000000401 27 6 -0.000000125 -0.000002649 -0.000000490 28 6 -0.000000166 -0.000002784 0.000000417 29 6 -0.000000116 -0.000002591 0.000000666 30 6 -0.000000105 -0.000001820 0.000000480 31 6 -0.000000188 -0.000003246 0.000000720 32 1 0.000000089 0.000002916 -0.000000869 33 1 0.000000166 0.000001947 0.000000644 34 1 -0.000000007 0.000001102 -0.000000531 35 1 0.000000164 0.000001235 0.000001210 36 1 0.000000049 0.000000052 0.000000405 37 1 -0.000000215 -0.000001085 -0.000001341 38 1 -0.000000256 -0.000002025 -0.000001065 39 1 -0.000000294 -0.000002975 -0.000000583 40 1 -0.000000020 -0.000002480 0.000001228 41 1 0.000000033 -0.000001529 0.000000714 42 1 0.000000075 0.000000883 0.000000366 43 1 0.000000057 0.000000724 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003944 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 0.000000307 RMS 0.000000068 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 113 114 116 DE= 5.68D-11 DEPred=-2.47D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 3.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00170 0.00261 0.00332 0.00730 Eigenvalues --- 0.00882 0.01242 0.01493 0.01580 0.01673 Eigenvalues --- 0.01753 0.01846 0.01931 0.02016 0.02076 Eigenvalues --- 0.02093 0.02105 0.02143 0.02159 0.02172 Eigenvalues --- 0.02191 0.02206 0.02220 0.02276 0.02353 Eigenvalues --- 0.02461 0.02542 0.02564 0.02625 0.02678 Eigenvalues --- 0.02985 0.03525 0.04231 0.05272 0.05665 Eigenvalues --- 0.05883 0.06016 0.06640 0.06765 0.07552 Eigenvalues --- 0.07827 0.08154 0.09087 0.10499 0.12142 Eigenvalues --- 0.12978 0.13157 0.14391 0.14839 0.15654 Eigenvalues --- 0.15950 0.15979 0.16018 0.16026 0.16087 Eigenvalues --- 0.16114 0.17239 0.18413 0.20133 0.20695 Eigenvalues --- 0.21873 0.22219 0.22786 0.22847 0.23598 Eigenvalues --- 0.23858 0.24215 0.24635 0.24798 0.24949 Eigenvalues --- 0.25932 0.26116 0.27448 0.28288 0.28812 Eigenvalues --- 0.29855 0.30461 0.31272 0.31997 0.32623 Eigenvalues --- 0.33194 0.33619 0.34324 0.34646 0.34922 Eigenvalues --- 0.35028 0.35276 0.35332 0.35417 0.35465 Eigenvalues --- 0.35509 0.35539 0.35612 0.35890 0.35968 Eigenvalues --- 0.36221 0.36705 0.39254 0.40145 0.42355 Eigenvalues --- 0.42715 0.44378 0.45723 0.45949 0.46361 Eigenvalues --- 0.46775 0.47885 0.48801 0.49666 0.50233 Eigenvalues --- 0.50956 0.51395 0.51973 0.52379 0.54152 Eigenvalues --- 0.54524 0.55386 0.56359 0.59261 0.61144 Eigenvalues --- 0.64130 0.68880 1.29700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.55257383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23559 0.76441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 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-0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.552768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636836 5.304908 7.292606 2 9 0 -1.112313 7.928982 3.839587 3 9 0 3.889926 9.619462 3.879534 4 8 0 3.111882 5.625453 4.902893 5 1 0 3.255960 5.387751 3.965289 6 7 0 5.261676 7.451498 0.951928 7 7 0 4.353229 6.048871 2.459978 8 7 0 4.952820 7.085659 3.083780 9 7 0 2.052636 7.543062 8.479017 10 7 0 -0.385683 9.409288 15.450032 11 6 0 4.561688 6.314300 1.182963 12 6 0 5.485927 7.911076 2.171166 13 6 0 4.938229 7.172764 4.535991 14 6 0 3.537400 6.927703 5.062588 15 6 0 2.418963 8.006999 4.925728 16 6 0 1.062356 7.512993 4.591934 17 6 0 0.117067 8.365603 4.152957 18 6 0 0.347540 9.796729 4.257164 19 6 0 1.635718 10.182275 4.203022 20 6 0 2.660513 9.346060 4.363886 21 6 0 3.072411 7.578962 6.295715 22 6 0 2.291734 6.919479 7.363187 23 6 0 1.000715 5.525880 8.868892 24 6 0 1.320336 6.766166 9.349997 25 6 0 0.952470 7.318227 10.667603 26 6 0 0.309039 6.531111 11.632118 27 6 0 -0.038472 7.064093 12.863048 28 6 0 0.260184 8.402489 13.146028 29 6 0 0.906588 9.198310 12.194164 30 6 0 1.248402 8.654663 10.964944 31 6 0 -0.097596 8.960159 14.422283 32 1 0 4.195794 5.665606 0.400365 33 1 0 6.012046 8.815975 2.438655 34 1 0 0.832077 6.462189 4.716982 35 1 0 -0.482270 10.433389 4.558859 36 1 0 3.700056 8.372150 6.689693 37 1 0 0.433031 4.739022 9.343498 38 1 0 0.080647 5.490821 11.427685 39 1 0 -0.535843 6.451556 13.606432 40 1 0 1.135806 10.233624 12.420292 41 1 0 1.748560 9.261490 10.219732 42 1 0 5.324487 8.148059 4.821121 43 1 0 5.582430 6.391143 4.947663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134873 0.000000 3 F 5.944817 5.280313 0.000000 4 O 2.826524 4.927544 4.195798 0.000000 5 H 3.701279 5.055242 4.279795 0.977938 0.000000 6 N 7.612589 7.013865 3.892639 4.854501 4.166809 7 N 5.593440 5.942246 3.870259 2.772735 1.976624 8 N 5.646330 6.169950 2.860617 2.971603 2.557202 9 N 2.567059 5.629400 5.370504 4.193791 5.144618 10 N 9.353080 11.726966 12.336995 11.738506 12.701719 11 C 6.848458 6.469864 4.318201 4.051460 3.210103 12 C 6.916413 6.805933 2.895570 4.280479 3.815600 13 C 4.689031 6.137255 2.741570 2.421638 2.518333 14 C 3.349416 4.911021 2.961327 1.379283 1.911733 15 C 3.676293 3.695362 2.420390 2.480407 2.912639 16 C 3.535434 2.338431 3.597204 2.803580 3.117890 17 C 4.640576 1.341720 3.985145 4.127922 4.330759 18 C 5.572490 2.407077 3.566864 5.045602 5.289914 19 C 5.773581 3.572267 2.345816 4.840817 5.066475 20 C 5.094725 4.064138 1.349370 3.786447 4.022642 21 C 2.868098 4.864873 3.266481 2.399522 3.204057 22 C 1.743763 5.002239 4.688279 2.898308 3.849887 23 C 1.714104 5.961015 7.070972 4.494006 5.399123 24 C 2.543286 6.134700 6.683566 4.928245 5.885724 25 C 3.989036 7.159480 7.746109 6.384389 7.345326 26 C 4.700848 8.043496 9.080926 7.345652 8.292881 27 C 6.077105 9.128199 10.132410 8.680926 9.635015 28 C 6.764076 9.419013 10.026164 9.153872 10.116782 29 C 6.302151 8.688275 8.843684 8.413754 9.367726 30 C 4.985760 7.541240 7.623091 7.028309 7.981114 31 C 8.197646 10.681125 11.290906 10.584885 11.548037 32 H 7.360799 6.717672 5.275524 4.631332 3.697185 33 H 7.418281 7.314770 2.687958 4.966171 4.656108 34 H 2.936116 2.588814 4.474386 2.435612 2.755843 35 H 6.185895 2.680739 4.498895 6.012699 6.307548 36 H 3.745445 5.610561 3.080394 3.329106 4.065247 37 H 2.444489 6.546523 8.100846 5.261271 6.108593 38 H 4.422122 8.058971 9.409084 7.195792 8.110524 39 H 6.774933 9.894764 11.146102 9.473116 10.414465 40 H 7.129967 9.164819 8.994827 9.036116 9.973195 41 H 4.922914 7.118035 6.701620 6.583934 7.509738 42 H 5.271672 6.514891 2.260438 3.356464 3.553949 43 H 4.716607 6.957899 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614693 6.142383 0.000000 10 N 15.681857 14.229940 13.668323 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414432 12 C 1.322135 2.198687 1.341038 7.191100 14.596190 13 C 3.609407 2.432117 1.454894 4.900124 12.347565 14 C 4.488320 2.865572 2.438041 3.775603 11.377515 15 C 4.917386 3.695344 3.265282 3.602124 10.981505 16 C 5.557672 4.185539 4.194383 4.011355 11.117151 17 C 6.127738 5.116492 5.115262 4.810176 11.356318 18 C 6.369727 5.772509 5.471319 5.080395 11.223548 19 C 5.583397 5.244816 4.673853 5.042162 11.453332 20 C 4.690082 4.166726 3.464499 4.533720 11.497215 21 C 5.776261 4.323719 3.754439 2.409987 9.955402 22 C 7.085749 5.389729 5.042054 1.300423 8.874953 23 C 9.194678 7.251693 7.177713 2.308152 7.766233 24 C 9.302226 7.562098 7.249999 1.377838 6.863456 25 C 10.629269 8.974494 8.577369 2.459842 5.388397 26 C 11.808564 10.035745 9.744039 3.742488 4.831461 27 C 13.042868 11.337617 10.979414 4.880765 3.508986 28 C 13.214211 11.682645 11.180505 5.072720 2.596002 29 C 12.182201 10.795957 10.189916 4.225588 3.509295 30 C 10.854237 9.421494 8.848572 2.839416 4.832775 31 C 14.575607 13.091302 12.553171 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170887 33 H 2.152953 3.226296 2.128883 7.333704 14.511337 34 H 5.897094 4.202787 4.476225 4.100116 11.196727 35 H 7.409086 6.856483 6.551593 5.490663 10.939642 36 H 6.017325 4.869779 4.028285 2.569643 9.721753 37 H 10.054441 8.029103 8.069650 3.351579 7.731199 38 H 11.850266 9.949179 9.792973 4.098180 5.634813 39 H 13.955199 12.178202 11.885020 5.846536 3.488494 40 H 12.501456 11.272614 10.566444 4.859357 3.489095 41 H 10.075230 8.793123 8.119319 2.464862 5.650918 42 H 3.931895 3.305288 2.070069 4.944819 12.131385 43 H 4.146460 2.795829 2.086341 5.124141 12.450997 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633011 4.123479 2.682264 1.560293 0.000000 16 C 5.030236 5.058317 3.891179 2.586489 1.481837 17 C 5.725676 5.740971 4.981283 3.820165 2.454485 18 C 6.271926 5.857482 5.295031 4.365229 2.817961 19 C 5.713431 4.910285 4.480469 3.866199 2.422314 20 C 4.787933 3.853591 3.152907 2.665627 1.472106 21 C 5.473349 4.790331 2.596709 1.470019 1.577046 22 C 6.611664 6.176020 3.880866 2.616201 2.672096 23 C 8.507387 8.406297 6.081963 4.784122 4.869900 24 C 8.798352 8.378460 6.035654 4.829425 4.724490 25 C 10.197682 9.648479 7.314649 6.184704 5.966083 26 C 11.283478 10.872630 8.496830 7.330642 7.183710 27 C 12.575692 12.064523 9.701506 8.582111 8.362362 28 C 12.883260 12.165421 9.875680 8.846306 8.508236 29 C 11.955076 11.094495 8.888452 7.933234 7.519087 30 C 10.589727 9.789795 7.559251 6.561990 6.185614 31 C 14.282475 13.504303 11.238019 10.244411 9.870469 32 H 1.080343 3.137247 4.463871 4.874700 5.396124 33 H 3.152567 1.080367 2.872637 4.071176 4.444122 34 H 5.140152 5.498980 4.171110 2.766753 2.224460 35 H 7.335195 6.905254 6.325663 5.357363 3.799884 36 H 5.941484 4.880472 2.758628 2.181824 2.210454 37 H 9.280174 9.329310 7.023676 5.723077 5.842969 38 H 11.212145 10.988987 8.597702 7.384323 7.353525 39 H 13.429305 13.006046 10.618780 9.477093 9.300801 40 H 12.384480 11.373758 9.273051 8.416209 7.922932 41 H 9.912761 8.976133 6.844098 5.936552 5.481758 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166772 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635818 3.734203 4.061908 3.636026 2.650332 22 C 3.089251 4.138361 4.658953 4.589427 3.875577 23 C 4.716438 5.575384 6.319401 6.622356 6.135453 24 C 4.823222 5.569137 6.005630 6.185517 5.771762 25 C 6.079783 6.650978 6.899467 7.103549 6.838594 26 C 7.148130 7.703250 8.065711 8.383469 8.141288 27 C 8.356114 8.808167 9.037563 9.355320 9.204762 28 C 8.637546 8.994286 8.997969 9.221556 9.153028 29 C 7.788354 8.122670 7.979136 8.084440 8.025668 30 C 6.477135 6.911342 6.863686 6.943141 6.785724 31 C 10.003776 10.288763 10.209194 10.437013 10.436831 32 H 5.549822 6.165058 6.837407 6.435409 5.622484 33 H 5.552819 6.155684 6.029550 4.912434 3.901317 34 H 1.082984 2.110058 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380181 3.704264 2.727366 37 H 5.537898 6.339845 7.173458 7.582873 7.140239 38 H 7.195862 7.822236 8.368301 8.753499 8.450789 39 H 9.216401 9.667371 9.968920 10.346886 10.198995 40 H 8.287968 8.536754 8.212728 8.232623 8.247313 41 H 5.932978 6.345877 6.148298 6.087806 5.927036 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100116 4.722889 3.020650 2.507199 1.401372 27 C 7.285090 5.974884 4.404463 3.778444 2.422091 28 C 7.450745 6.306169 5.207414 4.267473 2.792396 29 C 6.488820 5.518156 4.955103 3.765076 2.422232 30 C 5.126972 4.131835 3.774132 2.485890 1.400732 31 C 8.831634 7.726844 6.621232 5.705455 4.230391 32 H 6.299053 7.326563 9.052292 9.464429 10.893415 33 H 5.004854 6.456658 8.791252 8.601193 9.775385 34 H 2.959506 3.056487 4.259515 4.668578 6.013084 35 H 4.878543 5.282701 6.697707 6.297057 7.005674 36 H 1.085497 2.132421 4.487383 3.914010 4.948106 37 H 4.931588 3.482930 1.080121 2.212841 2.945398 38 H 6.296674 4.842532 2.719408 2.734981 2.162686 39 H 8.230256 6.869662 5.065784 4.654204 3.406304 40 H 6.950404 6.155814 5.898606 4.635086 3.406622 41 H 4.470055 3.733618 4.042131 2.677023 2.147235 42 H 2.751390 4.143561 6.477290 6.201095 7.347415 43 H 3.086803 4.116136 6.092358 6.138944 7.417124 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722665 32 H 11.916721 13.236436 13.617323 12.743335 11.368022 33 H 11.057335 12.179730 12.161526 11.017343 9.768108 34 H 6.935230 8.214531 8.668370 7.962422 6.634553 35 H 8.116954 8.972662 8.855239 7.858259 6.870009 36 H 6.270246 7.334706 7.315593 6.227778 4.936415 37 H 2.909423 4.244467 5.283002 5.313738 4.315804 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611557 9.726710 9.747614 8.659251 7.390378 43 H 8.515291 9.731429 9.979228 9.069480 7.753386 31 32 33 34 35 31 C 0.000000 32 H 15.030019 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064641 5.530129 6.128880 0.000000 35 H 9.980256 7.868235 7.020501 4.186041 0.000000 36 H 8.634864 6.864895 4.859383 3.970496 5.126501 37 H 6.625227 9.746618 9.768511 4.953099 7.493755 38 H 4.586468 11.771439 11.271238 6.822150 8.480957 39 H 2.674091 14.050135 13.159961 8.994088 9.885162 40 H 2.674128 13.217752 11.199130 8.582363 8.028711 41 H 4.600057 10.739614 8.883747 6.241497 6.196406 42 H 11.056257 5.194190 2.568072 4.799454 6.245795 43 H 11.341559 4.809063 3.515609 4.756482 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621990 2.243483 0.000000 39 H 8.335035 4.695114 2.459676 0.000000 40 H 6.548300 6.336498 4.959113 4.301787 0.000000 41 H 4.130429 4.790732 4.296396 4.958221 2.482534 42 H 2.486072 7.483299 8.843386 10.695947 8.924238 43 H 3.240739 6.969159 8.548151 10.602414 9.506698 41 42 43 41 H 0.000000 42 H 6.570540 0.000000 43 H 7.122652 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479812959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000108 -0.000077 0.000052 Rot= 1.000000 0.000002 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2440 1715. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3131 467. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000109 -0.000000147 -0.000001056 2 9 0.000000158 0.000001573 0.000000066 3 9 0.000000250 0.000001346 0.000000974 4 8 -0.000000044 0.000000866 -0.000000904 5 1 0.000000003 0.000001328 -0.000000937 6 7 0.000000200 0.000002649 0.000000041 7 7 0.000000074 0.000001960 -0.000000680 8 7 0.000000088 0.000001709 -0.000000162 9 7 0.000000001 -0.000000703 -0.000000098 10 7 -0.000000194 -0.000003852 0.000000788 11 6 0.000000086 0.000002489 -0.000000483 12 6 0.000000156 0.000002074 0.000000220 13 6 0.000000087 0.000000959 -0.000000119 14 6 -0.000000030 0.000000860 -0.000000264 15 6 0.000000131 0.000000778 0.000000242 16 6 0.000000076 0.000001181 -0.000000062 17 6 0.000000041 0.000001266 0.000000267 18 6 0.000000165 0.000001377 0.000000991 19 6 0.000000148 0.000001205 0.000001137 20 6 0.000000077 0.000001186 0.000000870 21 6 -0.000000017 0.000000265 -0.000000038 22 6 -0.000000014 -0.000000161 -0.000000269 23 6 -0.000000148 -0.000000927 -0.000001036 24 6 -0.000000120 -0.000001121 -0.000000382 25 6 -0.000000130 -0.000001703 -0.000000155 26 6 -0.000000208 -0.000002145 -0.000000498 27 6 -0.000000191 -0.000002634 -0.000000293 28 6 -0.000000173 -0.000002815 0.000000366 29 6 -0.000000100 -0.000002396 0.000000723 30 6 -0.000000063 -0.000001764 0.000000492 31 6 -0.000000114 -0.000003391 0.000000455 32 1 0.000000104 0.000002926 -0.000000830 33 1 0.000000182 0.000001911 0.000000689 34 1 0.000000029 0.000001078 -0.000000561 35 1 0.000000194 0.000001174 0.000001258 36 1 0.000000036 0.000000037 0.000000409 37 1 -0.000000188 -0.000001041 -0.000001341 38 1 -0.000000209 -0.000002005 -0.000001029 39 1 -0.000000228 -0.000002994 -0.000000622 40 1 -0.000000058 -0.000002504 0.000001176 41 1 -0.000000035 -0.000001514 0.000000757 42 1 0.000000097 0.000000837 0.000000356 43 1 -0.000000011 0.000000781 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003852 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 113 114 117 DE= -3.64D-11 DEPred=-4.55D-11 R= 7.99D-01 Trust test= 7.99D-01 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00186 0.00267 0.00317 0.00739 Eigenvalues --- 0.00910 0.01232 0.01498 0.01571 0.01711 Eigenvalues --- 0.01747 0.01848 0.01930 0.02021 0.02084 Eigenvalues --- 0.02094 0.02099 0.02145 0.02166 0.02172 Eigenvalues --- 0.02193 0.02206 0.02219 0.02277 0.02357 Eigenvalues --- 0.02500 0.02539 0.02568 0.02608 0.02689 Eigenvalues --- 0.02985 0.03504 0.04192 0.05271 0.05652 Eigenvalues --- 0.05849 0.05997 0.06666 0.06823 0.07563 Eigenvalues --- 0.07784 0.08101 0.09110 0.10365 0.12015 Eigenvalues --- 0.12944 0.13544 0.14390 0.14888 0.15763 Eigenvalues --- 0.15968 0.15976 0.16019 0.16025 0.16084 Eigenvalues --- 0.16122 0.17193 0.18420 0.20125 0.20703 Eigenvalues --- 0.21895 0.22059 0.22711 0.23029 0.23552 Eigenvalues --- 0.23864 0.24220 0.24561 0.24766 0.24899 Eigenvalues --- 0.25937 0.26581 0.27482 0.28400 0.28900 Eigenvalues --- 0.29696 0.30516 0.30629 0.31901 0.32657 Eigenvalues --- 0.33215 0.33774 0.34334 0.34592 0.34924 Eigenvalues --- 0.35024 0.35286 0.35352 0.35415 0.35474 Eigenvalues --- 0.35502 0.35535 0.35630 0.35863 0.35973 Eigenvalues --- 0.36211 0.36757 0.39421 0.40166 0.42361 Eigenvalues --- 0.42694 0.44762 0.45489 0.45908 0.46063 Eigenvalues --- 0.46600 0.47772 0.48215 0.49564 0.50394 Eigenvalues --- 0.50650 0.51468 0.51881 0.52385 0.53977 Eigenvalues --- 0.54578 0.55366 0.56412 0.59342 0.61221 Eigenvalues --- 0.64167 0.69344 1.29991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.56019627D-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: 0.84340 0.15660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 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-0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.246882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636826 5.304912 7.292603 2 9 0 -1.112313 7.928993 3.839584 3 9 0 3.889930 9.619461 3.879533 4 8 0 3.111877 5.625454 4.902892 5 1 0 3.255956 5.387751 3.965289 6 7 0 5.261682 7.451492 0.951930 7 7 0 4.353229 6.048868 2.459979 8 7 0 4.952821 7.085655 3.083781 9 7 0 2.052635 7.543062 8.479017 10 7 0 -0.385682 9.409284 15.450035 11 6 0 4.561691 6.314295 1.182964 12 6 0 5.485931 7.911070 2.171167 13 6 0 4.938227 7.172761 4.535992 14 6 0 3.537397 6.927703 5.062588 15 6 0 2.418963 8.007001 4.925726 16 6 0 1.062355 7.512999 4.591932 17 6 0 0.117068 8.365611 4.152955 18 6 0 0.347544 9.796736 4.257164 19 6 0 1.635724 10.182279 4.203022 20 6 0 2.660517 9.346062 4.363885 21 6 0 3.072408 7.578963 6.295714 22 6 0 2.291730 6.919480 7.363185 23 6 0 1.000707 5.525883 8.868889 24 6 0 1.320333 6.766167 9.349996 25 6 0 0.952470 7.318226 10.667603 26 6 0 0.309059 6.531104 11.632126 27 6 0 -0.038452 7.064085 12.863056 28 6 0 0.260185 8.402487 13.146029 29 6 0 0.906570 9.198315 12.194158 30 6 0 1.248384 8.654669 10.964938 31 6 0 -0.097595 8.960156 14.422285 32 1 0 4.195797 5.665601 0.400366 33 1 0 6.012051 8.815969 2.438656 34 1 0 0.832074 6.462195 4.716978 35 1 0 -0.482264 10.433398 4.558862 36 1 0 3.700055 8.372149 6.689693 37 1 0 0.433020 4.739027 9.343494 38 1 0 0.080683 5.490809 11.427699 39 1 0 -0.535808 6.451543 13.606446 40 1 0 1.135774 10.233633 12.420281 41 1 0 1.748527 9.261500 10.219720 42 1 0 5.324488 8.148055 4.821123 43 1 0 5.582426 6.391138 4.947665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134871 0.000000 3 F 5.944817 5.280313 0.000000 4 O 2.826524 4.927545 4.195798 0.000000 5 H 3.701278 5.055244 4.279795 0.977938 0.000000 6 N 7.612589 7.013869 3.892641 4.854501 4.166809 7 N 5.593440 5.942250 3.870260 2.772735 1.976624 8 N 5.646330 6.169951 2.860617 2.971603 2.557202 9 N 2.567059 5.629402 5.370506 4.193791 5.144618 10 N 9.353080 11.726970 12.336999 11.738505 12.701718 11 C 6.848458 6.469868 4.318202 4.051460 3.210103 12 C 6.916413 6.805936 2.895571 4.280479 3.815600 13 C 4.689031 6.137256 2.741570 2.421638 2.518333 14 C 3.349416 4.911021 2.961327 1.379283 1.911733 15 C 3.676292 3.695362 2.420390 2.480407 2.912639 16 C 3.535433 2.338431 3.597203 2.803580 3.117891 17 C 4.640574 1.341720 3.985146 4.127923 4.330760 18 C 5.572488 2.407077 3.566865 5.045602 5.289915 19 C 5.773579 3.572267 2.345816 4.840816 5.066475 20 C 5.094724 4.064138 1.349371 3.786447 4.022642 21 C 2.868098 4.864873 3.266482 2.399522 3.204057 22 C 1.743763 5.002239 4.688280 2.898308 3.849887 23 C 1.714104 5.961015 7.070973 4.494005 5.399122 24 C 2.543286 6.134703 6.683568 4.928244 5.885724 25 C 3.989036 7.159484 7.746112 6.384388 7.345325 26 C 4.700848 8.043513 9.080930 7.345650 8.292880 27 C 6.077104 9.128214 10.132414 8.680924 9.635013 28 C 6.764075 9.419017 10.026167 9.153871 10.116782 29 C 6.302151 8.688267 8.843687 8.413755 9.367727 30 C 4.985760 7.541231 7.623093 7.028310 7.981114 31 C 8.197645 10.681129 11.290910 10.584884 11.548037 32 H 7.360799 6.717678 5.275525 4.631332 3.697185 33 H 7.418281 7.314771 2.687959 4.966171 4.656108 34 H 2.936115 2.588814 4.474386 2.435611 2.755844 35 H 6.185891 2.680740 4.498896 6.012698 6.307549 36 H 3.745445 5.610561 3.080395 3.329106 4.065247 37 H 2.444490 6.546522 8.100847 5.261270 6.108592 38 H 4.422122 8.058999 9.409088 7.195788 8.110521 39 H 6.774933 9.894787 11.146107 9.473113 10.414463 40 H 7.129966 9.164803 8.994829 9.036118 9.973196 41 H 4.922914 7.118014 6.701621 6.583936 7.509739 42 H 5.271672 6.514892 2.260439 3.356464 3.553949 43 H 4.716606 6.957900 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142383 0.000000 10 N 15.681859 14.229941 13.668324 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414434 12 C 1.322135 2.198687 1.341038 7.191100 14.596192 13 C 3.609407 2.432116 1.454894 4.900123 12.347565 14 C 4.488320 2.865572 2.438041 3.775603 11.377515 15 C 4.917388 3.695346 3.265283 3.602126 10.981507 16 C 5.557674 4.185541 4.194384 4.011357 11.117154 17 C 6.127742 5.116495 5.115263 4.810178 11.356321 18 C 6.369732 5.772513 5.471321 5.080396 11.223551 19 C 5.583401 5.244819 4.673854 5.042164 11.453336 20 C 4.690085 4.166728 3.464500 4.533722 11.497218 21 C 5.776262 4.323720 3.754439 2.409987 9.955403 22 C 7.085750 5.389729 5.042054 1.300423 8.874953 23 C 9.194679 7.251692 7.177712 2.308152 7.766232 24 C 9.302227 7.562097 7.249999 1.377838 6.863455 25 C 10.629270 8.974494 8.577368 2.459842 5.388397 26 C 11.808564 10.035743 9.744036 3.742488 4.831460 27 C 13.042869 11.337616 10.979411 4.880764 3.508986 28 C 13.214213 11.682645 11.180506 5.072720 2.596002 29 C 12.182204 10.795959 10.189919 4.225589 3.509295 30 C 10.854240 9.421496 8.848575 2.839417 4.832774 31 C 14.575609 13.091302 12.553171 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170889 33 H 2.152953 3.226296 2.128883 7.333704 14.511339 34 H 5.897095 4.202788 4.476225 4.100119 11.196730 35 H 7.409092 6.856487 6.551595 5.490662 10.939643 36 H 6.017326 4.869779 4.028285 2.569642 9.721753 37 H 10.054441 8.029103 8.069650 3.351580 7.731197 38 H 11.850265 9.949175 9.792968 4.098178 5.634813 39 H 13.955199 12.178200 11.885016 5.846536 3.488493 40 H 12.501460 11.272617 10.566448 4.859358 3.489096 41 H 10.075233 8.793126 8.119324 2.464864 5.650918 42 H 3.931895 3.305288 2.070069 4.944819 12.131385 43 H 4.146460 2.795828 2.086341 5.124139 12.450995 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633013 4.123481 2.682264 1.560292 0.000000 16 C 5.030239 5.058319 3.891179 2.586488 1.481837 17 C 5.725680 5.740974 4.981283 3.820165 2.454485 18 C 6.271932 5.857485 5.295032 4.365229 2.817961 19 C 5.713435 4.910287 4.480469 3.866198 2.422313 20 C 4.787936 3.853593 3.152907 2.665627 1.472106 21 C 5.473350 4.790331 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880866 2.616200 2.672096 23 C 8.507387 8.406297 6.081962 4.784122 4.869900 24 C 8.798353 8.378461 6.035653 4.829425 4.724492 25 C 10.197683 9.648480 7.314648 6.184704 5.966085 26 C 11.283478 10.872629 8.496825 7.330641 7.183715 27 C 12.575693 12.064522 9.701502 8.582110 8.362367 28 C 12.883262 12.165423 9.875679 8.846307 8.508238 29 C 11.955078 11.094499 8.888455 7.933236 7.519087 30 C 10.589729 9.789798 7.559255 6.561992 6.185613 31 C 14.282477 13.504304 11.238019 10.244412 9.870471 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872637 4.071176 4.444122 34 H 5.140153 5.498980 4.171110 2.766753 2.224460 35 H 7.335201 6.905257 6.325662 5.357361 3.799883 36 H 5.941485 4.880473 2.758628 2.181824 2.210454 37 H 9.280175 9.329311 7.023676 5.723078 5.842969 38 H 11.212144 10.988983 8.597693 7.384320 7.353531 39 H 13.429305 13.006044 10.618773 9.477091 9.300807 40 H 12.384482 11.373763 9.273057 8.416212 7.922929 41 H 9.912763 8.976138 6.844106 5.936555 5.481754 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636025 2.650331 22 C 3.089251 4.138361 4.658952 4.589427 3.875578 23 C 4.716439 5.575384 6.319400 6.622355 6.135454 24 C 4.823224 5.569139 6.005632 6.185519 5.771763 25 C 6.079786 6.650981 6.899470 7.103552 6.838596 26 C 7.148140 7.703264 8.065724 8.383478 8.141294 27 C 8.356123 8.808179 9.037575 9.355329 9.204768 28 C 8.637549 8.994289 8.997972 9.221559 9.153031 29 C 7.788351 8.122663 7.979129 8.084436 8.025667 30 C 6.477131 6.911334 6.863677 6.943136 6.785723 31 C 10.003779 10.288766 10.209197 10.437017 10.436834 32 H 5.549825 6.165063 6.837413 6.435414 5.622487 33 H 5.552820 6.155685 6.029553 4.912436 3.901319 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380179 3.704263 2.727366 37 H 5.537899 6.339844 7.173456 7.582871 7.140239 38 H 7.195877 7.822257 8.368321 8.753514 8.450798 39 H 9.216414 9.667388 9.968937 10.346899 10.199003 40 H 8.287960 8.536741 8.212713 8.232614 8.247310 41 H 5.932967 6.345858 6.148277 6.087793 5.927030 42 H 4.315276 5.254617 5.273156 4.257593 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100115 4.722888 3.020650 2.507199 1.401372 27 C 7.285090 5.974884 4.404463 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267473 2.792396 29 C 6.488821 5.518157 4.955102 3.765076 2.422232 30 C 5.126974 4.131836 3.774131 2.485890 1.400732 31 C 8.831635 7.726844 6.621232 5.705455 4.230390 32 H 6.299054 7.326564 9.052293 9.464429 10.893416 33 H 5.004855 6.456658 8.791252 8.601193 9.775385 34 H 2.959506 3.056488 4.259516 4.668582 6.013088 35 H 4.878540 5.282698 6.697704 6.297056 7.005675 36 H 1.085497 2.132421 4.487383 3.914010 4.948106 37 H 4.931589 3.482930 1.080121 2.212841 2.945397 38 H 6.296672 4.842531 2.719409 2.734981 2.162686 39 H 8.230255 6.869661 5.065785 4.654204 3.406304 40 H 6.950406 6.155814 5.898604 4.635086 3.406622 41 H 4.470058 3.733620 4.042130 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201094 7.347414 43 H 3.086803 4.116134 6.092356 6.138941 7.417121 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916722 13.236437 13.617324 12.743336 11.368023 33 H 11.057333 12.179728 12.161528 11.017347 9.768112 34 H 6.935240 8.214540 8.668373 7.962419 6.634550 35 H 8.116967 8.972674 8.855240 7.858247 6.869995 36 H 6.270243 7.334704 7.315594 6.227781 4.936419 37 H 2.909423 4.244467 5.283000 5.313735 4.315802 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611552 9.726706 9.747614 8.659255 7.390382 43 H 8.515281 9.731420 9.979226 9.069484 7.753390 31 32 33 34 35 31 C 0.000000 32 H 15.030021 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064644 5.530130 6.128880 0.000000 35 H 9.980257 7.868242 7.020504 4.186041 0.000000 36 H 8.634864 6.864896 4.859383 3.970497 5.126498 37 H 6.625225 9.746618 9.768511 4.953100 7.493751 38 H 4.586468 11.771440 11.271233 6.822166 8.480980 39 H 2.674091 14.050137 13.159958 8.994101 9.885182 40 H 2.674128 13.217753 11.199137 8.582357 8.028690 41 H 4.600057 10.739616 8.883754 6.241487 6.196377 42 H 11.056257 5.194190 2.568072 4.799454 6.245794 43 H 11.341557 4.809062 3.515609 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621985 2.243486 0.000000 39 H 8.335031 4.695115 2.459676 0.000000 40 H 6.548305 6.336495 4.959114 4.301788 0.000000 41 H 4.130436 4.790730 4.296397 4.958221 2.482534 42 H 2.486072 7.483300 8.843376 10.695940 8.924246 43 H 3.240739 6.969158 8.548135 10.602402 9.506706 41 42 43 41 H 0.000000 42 H 6.570549 0.000000 43 H 7.122663 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276220 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478416760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000018 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1770 1242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1771 1309. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000000136 -0.000001067 2 9 0.000000069 0.000001537 0.000000051 3 9 0.000000055 0.000001320 0.000001033 4 8 -0.000000004 0.000000892 -0.000000903 5 1 -0.000000011 0.000001321 -0.000000956 6 7 0.000000180 0.000002678 -0.000000055 7 7 0.000000112 0.000002034 -0.000000649 8 7 0.000000083 0.000001622 -0.000000232 9 7 -0.000000086 -0.000000721 -0.000000004 10 7 -0.000000171 -0.000003844 0.000000756 11 6 0.000000064 0.000002468 -0.000000450 12 6 0.000000147 0.000002052 0.000000384 13 6 0.000000063 0.000001004 -0.000000129 14 6 0.000000036 0.000000750 -0.000000274 15 6 0.000000038 0.000000988 0.000000166 16 6 0.000000068 0.000001125 -0.000000062 17 6 0.000000142 0.000001313 0.000000335 18 6 0.000000102 0.000001250 0.000000956 19 6 0.000000311 0.000001333 0.000001187 20 6 0.000000236 0.000001108 0.000000782 21 6 0.000000006 0.000000254 0.000000048 22 6 -0.000000023 -0.000000265 -0.000000363 23 6 -0.000000109 -0.000000804 -0.000000975 24 6 -0.000000149 -0.000001108 -0.000000339 25 6 -0.000000108 -0.000001669 -0.000000169 26 6 -0.000000154 -0.000002076 -0.000000610 27 6 -0.000000228 -0.000002747 -0.000000332 28 6 -0.000000125 -0.000002837 0.000000242 29 6 -0.000000028 -0.000002342 0.000000647 30 6 -0.000000082 -0.000001918 0.000000446 31 6 -0.000000214 -0.000003310 0.000000734 32 1 0.000000115 0.000002930 -0.000000850 33 1 0.000000177 0.000001910 0.000000666 34 1 0.000000017 0.000001076 -0.000000560 35 1 0.000000162 0.000001219 0.000001231 36 1 0.000000038 0.000000039 0.000000407 37 1 -0.000000181 -0.000001058 -0.000001363 38 1 -0.000000241 -0.000001997 -0.000001036 39 1 -0.000000275 -0.000002976 -0.000000597 40 1 -0.000000033 -0.000002505 0.000001218 41 1 -0.000000009 -0.000001517 0.000000783 42 1 0.000000074 0.000000834 0.000000353 43 1 0.000000017 0.000000773 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003844 RMS 0.000001117 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 0.000000034 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 113 114 118 DE= 2.41D-11 DEPred=-2.25D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00034 0.00153 0.00253 0.00340 0.00702 Eigenvalues --- 0.00899 0.01238 0.01505 0.01580 0.01607 Eigenvalues --- 0.01753 0.01843 0.01934 0.02004 0.02087 Eigenvalues --- 0.02098 0.02106 0.02143 0.02158 0.02172 Eigenvalues --- 0.02192 0.02206 0.02219 0.02276 0.02355 Eigenvalues --- 0.02437 0.02535 0.02560 0.02618 0.02679 Eigenvalues --- 0.03001 0.03547 0.04252 0.05285 0.05643 Eigenvalues --- 0.05879 0.06033 0.06670 0.06824 0.07556 Eigenvalues --- 0.07824 0.08184 0.09053 0.10598 0.11762 Eigenvalues --- 0.12902 0.13127 0.14398 0.14929 0.15624 Eigenvalues --- 0.15950 0.15974 0.16015 0.16021 0.16086 Eigenvalues --- 0.16124 0.17274 0.18408 0.20078 0.20693 Eigenvalues --- 0.21818 0.22209 0.22563 0.22913 0.23665 Eigenvalues --- 0.23872 0.24227 0.24614 0.24749 0.24979 Eigenvalues --- 0.25731 0.26085 0.27540 0.27883 0.28796 Eigenvalues --- 0.29976 0.30278 0.31447 0.32205 0.32786 Eigenvalues --- 0.33106 0.33746 0.34340 0.34664 0.34915 Eigenvalues --- 0.35015 0.35272 0.35338 0.35418 0.35454 Eigenvalues --- 0.35517 0.35546 0.35606 0.35892 0.35969 Eigenvalues --- 0.36222 0.36669 0.39516 0.40142 0.42389 Eigenvalues --- 0.42708 0.43497 0.45775 0.45922 0.46274 Eigenvalues --- 0.46886 0.47773 0.48907 0.49077 0.50520 Eigenvalues --- 0.50854 0.51501 0.52049 0.52504 0.54349 Eigenvalues --- 0.54441 0.55552 0.56471 0.59391 0.61420 Eigenvalues --- 0.64200 0.69301 1.29535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.59474459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13160 0.86840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 0.00000 0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 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0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000010 0.000004 NO Predicted change in Energy=-8.933486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636835 5.304910 7.292606 2 9 0 -1.112314 7.928986 3.839589 3 9 0 3.889925 9.619462 3.879530 4 8 0 3.111881 5.625454 4.902893 5 1 0 3.255960 5.387751 3.965290 6 7 0 5.261678 7.451494 0.951927 7 7 0 4.353231 6.048869 2.459978 8 7 0 4.952820 7.085657 3.083780 9 7 0 2.052637 7.543063 8.479017 10 7 0 -0.385688 9.409286 15.450032 11 6 0 4.561690 6.314295 1.182963 12 6 0 5.485927 7.911074 2.171164 13 6 0 4.938228 7.172765 4.535990 14 6 0 3.537399 6.927704 5.062587 15 6 0 2.418963 8.007000 4.925726 16 6 0 1.062355 7.512995 4.591934 17 6 0 0.117066 8.365605 4.152958 18 6 0 0.347540 9.796732 4.257167 19 6 0 1.635719 10.182277 4.203023 20 6 0 2.660513 9.346061 4.363885 21 6 0 3.072410 7.578964 6.295714 22 6 0 2.291734 6.919480 7.363186 23 6 0 1.000716 5.525881 8.868891 24 6 0 1.320337 6.766167 9.349997 25 6 0 0.952472 7.318227 10.667604 26 6 0 0.309043 6.531110 11.632119 27 6 0 -0.038469 7.064091 12.863048 28 6 0 0.260183 8.402488 13.146028 29 6 0 0.906585 9.198311 12.194164 30 6 0 1.248400 8.654664 10.964944 31 6 0 -0.097599 8.960158 14.422283 32 1 0 4.195797 5.665599 0.400366 33 1 0 6.012045 8.815973 2.438652 34 1 0 0.832076 6.462191 4.716980 35 1 0 -0.482269 10.433392 4.558867 36 1 0 3.700055 8.372152 6.689691 37 1 0 0.433032 4.739023 9.343498 38 1 0 0.080653 5.490819 11.427686 39 1 0 -0.535840 6.451553 13.606432 40 1 0 1.135801 10.233625 12.420292 41 1 0 1.748557 9.261491 10.219732 42 1 0 5.324488 8.148059 4.821120 43 1 0 5.582428 6.391143 4.947663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134873 0.000000 3 F 5.944817 5.280313 0.000000 4 O 2.826523 4.927545 4.195798 0.000000 5 H 3.701278 5.055245 4.279795 0.977938 0.000000 6 N 7.612589 7.013870 3.892640 4.854501 4.166809 7 N 5.593439 5.942252 3.870260 2.772736 1.976624 8 N 5.646329 6.169952 2.860617 2.971603 2.557202 9 N 2.567059 5.629400 5.370507 4.193791 5.144618 10 N 9.353080 11.726962 12.336999 11.738505 12.701718 11 C 6.848457 6.469870 4.318202 4.051460 3.210102 12 C 6.916413 6.805935 2.895570 4.280479 3.815599 13 C 4.689030 6.137256 2.741570 2.421638 2.518332 14 C 3.349416 4.911021 2.961327 1.379283 1.911733 15 C 3.676293 3.695362 2.420390 2.480407 2.912640 16 C 3.535434 2.338431 3.597203 2.803580 3.117892 17 C 4.640575 1.341720 3.985145 4.127923 4.330761 18 C 5.572488 2.407077 3.566865 5.045602 5.289916 19 C 5.773580 3.572267 2.345816 4.840816 5.066476 20 C 5.094725 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743764 5.002238 4.688281 2.898307 3.849887 23 C 1.714104 5.961014 7.070973 4.494004 5.399122 24 C 2.543286 6.134700 6.683569 4.928244 5.885724 25 C 3.989036 7.159479 7.746112 6.384388 7.345325 26 C 4.700848 8.043496 9.080929 7.345651 8.292880 27 C 6.077104 9.128198 10.132413 8.680924 9.635014 28 C 6.764075 9.419010 10.026168 9.153872 10.116782 29 C 6.302151 8.688271 8.843689 8.413754 9.367727 30 C 4.985760 7.541238 7.623095 7.028310 7.981114 31 C 8.197645 10.681122 11.290911 10.584885 11.548037 32 H 7.360798 6.717680 5.275525 4.631332 3.697185 33 H 7.418281 7.314770 2.687957 4.966170 4.656107 34 H 2.936117 2.588814 4.474385 2.435611 2.755844 35 H 6.185891 2.680740 4.498896 6.012698 6.307550 36 H 3.745445 5.610560 3.080396 3.329106 4.065247 37 H 2.444489 6.546523 8.100848 5.261270 6.108592 38 H 4.422121 8.058973 9.409087 7.195790 8.110522 39 H 6.774933 9.894764 11.146105 9.473114 10.414463 40 H 7.129967 9.164815 8.994832 9.036117 9.973195 41 H 4.922915 7.118032 6.701624 6.583935 7.509739 42 H 5.271672 6.514892 2.260439 3.356464 3.553949 43 H 4.716605 6.957900 3.798358 2.586868 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614694 6.142383 0.000000 10 N 15.681860 14.229942 13.668325 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414434 12 C 1.322135 2.198687 1.341038 7.191101 14.596193 13 C 3.609407 2.432116 1.454894 4.900124 12.347567 14 C 4.488321 2.865572 2.438041 3.775603 11.377516 15 C 4.917387 3.695346 3.265283 3.602125 10.981506 16 C 5.557674 4.185542 4.194384 4.011356 11.117151 17 C 6.127743 5.116497 5.115264 4.810176 11.356315 18 C 6.369733 5.772514 5.471322 5.080393 11.223545 19 C 5.583402 5.244820 4.673854 5.042162 11.453332 20 C 4.690085 4.166729 3.464500 4.533722 11.497217 21 C 5.776262 4.323720 3.754439 2.409987 9.955404 22 C 7.085750 5.389729 5.042055 1.300423 8.874953 23 C 9.194678 7.251692 7.177712 2.308152 7.766232 24 C 9.302227 7.562098 7.249999 1.377838 6.863455 25 C 10.629270 8.974494 8.577369 2.459843 5.388397 26 C 11.808564 10.035745 9.744039 3.742488 4.831460 27 C 13.042870 11.337617 10.979414 4.880765 3.508986 28 C 13.214214 11.682646 11.180507 5.072720 2.596002 29 C 12.182204 10.795959 10.189918 4.225588 3.509295 30 C 10.854240 9.421496 8.848574 2.839417 4.832774 31 C 14.575610 13.091303 12.553172 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170888 33 H 2.152953 3.226296 2.128882 7.333705 14.511341 34 H 5.897094 4.202788 4.476225 4.100119 11.196728 35 H 7.409093 6.856489 6.551595 5.490658 10.939634 36 H 6.017326 4.869780 4.028286 2.569643 9.721755 37 H 10.054441 8.029103 8.069650 3.351580 7.731197 38 H 11.850266 9.949177 9.792972 4.098180 5.634813 39 H 13.955200 12.178202 11.885020 5.846537 3.488493 40 H 12.501460 11.272616 10.566447 4.859358 3.489096 41 H 10.075234 8.793125 8.119321 2.464863 5.650918 42 H 3.931895 3.305288 2.070069 4.944820 12.131388 43 H 4.146460 2.795828 2.086341 5.124140 12.450998 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633013 4.123480 2.682264 1.560292 0.000000 16 C 5.030239 5.058318 3.891179 2.586489 1.481837 17 C 5.725681 5.740974 4.981284 3.820166 2.454485 18 C 6.271934 5.857486 5.295032 4.365229 2.817961 19 C 5.713436 4.910287 4.480469 3.866198 2.422313 20 C 4.787937 3.853593 3.152907 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611665 6.176020 3.880866 2.616200 2.672096 23 C 8.507387 8.406297 6.081962 4.784122 4.869900 24 C 8.798353 8.378461 6.035654 4.829425 4.724491 25 C 10.197683 9.648480 7.314649 6.184704 5.966084 26 C 11.283478 10.872631 8.496830 7.330642 7.183712 27 C 12.575693 12.064524 9.701506 8.582111 8.362364 28 C 12.883262 12.165424 9.875681 8.846307 8.508237 29 C 11.955078 11.094498 8.888454 7.933236 7.519089 30 C 10.589730 9.789798 7.559253 6.561991 6.185615 31 C 14.282477 13.504305 11.238020 10.244412 9.870470 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872637 4.071175 4.444121 34 H 5.140153 5.498979 4.171110 2.766753 2.224459 35 H 7.335203 6.905257 6.325662 5.357361 3.799883 36 H 5.941485 4.880474 2.758628 2.181824 2.210454 37 H 9.280174 9.329310 7.023675 5.723077 5.842970 38 H 11.212144 10.988987 8.597700 7.384322 7.353526 39 H 13.429305 13.006046 10.618780 9.477092 9.300802 40 H 12.384483 11.373762 9.273054 8.416211 7.922933 41 H 9.912764 8.976136 6.844100 5.936554 5.481760 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061906 3.636025 2.650331 22 C 3.089251 4.138360 4.658951 4.589426 3.875578 23 C 4.716438 5.575383 6.319399 6.622355 6.135454 24 C 4.823223 5.569136 6.005629 6.185517 5.771763 25 C 6.079784 6.650978 6.899465 7.103549 6.838596 26 C 7.148131 7.703251 8.065710 8.383469 8.141289 27 C 8.356115 8.808166 9.037561 9.355321 9.204764 28 C 8.637546 8.994284 8.997966 9.221556 9.153030 29 C 7.788354 8.122668 7.979133 8.084440 8.025670 30 C 6.477135 6.911340 6.863683 6.943140 6.785726 31 C 10.003776 10.288761 10.209191 10.437013 10.436833 32 H 5.549826 6.165065 6.837415 6.435415 5.622488 33 H 5.552819 6.155685 6.029552 4.912435 3.901317 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380178 3.704262 2.727366 37 H 5.537899 6.339845 7.173456 7.582872 7.140239 38 H 7.195863 7.822237 8.368301 8.753500 8.450791 39 H 9.216402 9.667370 9.968919 10.346887 10.198997 40 H 8.287967 8.536751 8.212724 8.232622 8.247315 41 H 5.932978 6.345874 6.148293 6.087805 5.927037 42 H 4.315276 5.254618 5.273156 4.257593 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539724 1.475188 0.000000 26 C 6.100116 4.722889 3.020649 2.507199 1.401372 27 C 7.285091 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207414 4.267473 2.792396 29 C 6.488821 5.518157 4.955103 3.765076 2.422232 30 C 5.126973 4.131836 3.774132 2.485890 1.400732 31 C 8.831635 7.726844 6.621232 5.705455 4.230390 32 H 6.299054 7.326564 9.052292 9.464429 10.893415 33 H 5.004855 6.456658 8.791252 8.601193 9.775386 34 H 2.959506 3.056489 4.259517 4.668581 6.013086 35 H 4.878539 5.282696 6.697703 6.297052 7.005669 36 H 1.085497 2.132421 4.487383 3.914010 4.948107 37 H 4.931589 3.482930 1.080121 2.212841 2.945397 38 H 6.296674 4.842532 2.719407 2.734981 2.162686 39 H 8.230257 6.869662 5.065784 4.654204 3.406304 40 H 6.950405 6.155814 5.898605 4.635086 3.406622 41 H 4.470057 3.733619 4.042131 2.677024 2.147235 42 H 2.751391 4.143562 6.477290 6.201095 7.347416 43 H 3.086803 4.116134 6.092356 6.138942 7.417122 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916721 13.236436 13.617324 12.743337 11.368024 33 H 11.057335 12.179731 12.161529 11.017346 9.768111 34 H 6.935233 8.214533 8.668371 7.962423 6.634555 35 H 8.116950 8.972657 8.855232 7.858251 6.870001 36 H 6.270246 7.334707 7.315595 6.227779 4.936417 37 H 2.909421 4.244466 5.283000 5.313736 4.315803 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611557 9.726711 9.747616 8.659254 7.390380 43 H 8.515288 9.731427 9.979228 9.069481 7.753387 31 32 33 34 35 31 C 0.000000 32 H 15.030020 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064642 5.530130 6.128878 0.000000 35 H 9.980248 7.868245 7.020503 4.186041 0.000000 36 H 8.634865 6.864896 4.859384 3.970497 5.126496 37 H 6.625225 9.746617 9.768511 4.953100 7.493750 38 H 4.586468 11.771438 11.271238 6.822153 8.480954 39 H 2.674091 14.050135 13.159962 8.994090 9.885158 40 H 2.674128 13.217755 11.199135 8.582364 8.028702 41 H 4.600057 10.739617 8.883751 6.241498 6.196396 42 H 11.056259 5.194191 2.568073 4.799454 6.245794 43 H 11.341559 4.809061 3.515610 4.756481 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621990 2.243482 0.000000 39 H 8.335035 4.695113 2.459676 0.000000 40 H 6.548302 6.336497 4.959114 4.301788 0.000000 41 H 4.130431 4.790732 4.296397 4.958221 2.482534 42 H 2.486073 7.483299 8.843385 10.695947 8.924242 43 H 3.240739 6.969157 8.548147 10.602412 9.506700 41 42 43 41 H 0.000000 42 H 6.570543 0.000000 43 H 7.122653 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276222 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478676326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1942 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000000122 -0.000001094 2 9 0.000000058 0.000001526 0.000000045 3 9 0.000000145 0.000001335 0.000000991 4 8 0.000000004 0.000000937 -0.000000774 5 1 -0.000000001 0.000001284 -0.000001090 6 7 0.000000132 0.000002589 0.000000073 7 7 0.000000052 0.000001984 -0.000000627 8 7 0.000000094 0.000001621 -0.000000153 9 7 -0.000000084 -0.000000745 -0.000000022 10 7 -0.000000159 -0.000003861 0.000000720 11 6 0.000000129 0.000002568 -0.000000554 12 6 0.000000175 0.000002072 0.000000291 13 6 -0.000000003 0.000000983 -0.000000095 14 6 0.000000073 0.000000799 -0.000000313 15 6 0.000000012 0.000000931 0.000000216 16 6 0.000000056 0.000001081 -0.000000072 17 6 0.000000161 0.000001412 0.000000345 18 6 0.000000168 0.000001227 0.000000931 19 6 0.000000185 0.000001278 0.000001220 20 6 0.000000200 0.000001190 0.000000805 21 6 0.000000003 0.000000220 0.000000043 22 6 -0.000000068 -0.000000245 -0.000000309 23 6 -0.000000135 -0.000000832 -0.000000983 24 6 -0.000000088 -0.000001063 -0.000000409 25 6 -0.000000124 -0.000001662 -0.000000162 26 6 -0.000000160 -0.000002073 -0.000000525 27 6 -0.000000168 -0.000002608 -0.000000334 28 6 -0.000000135 -0.000002818 0.000000290 29 6 -0.000000128 -0.000002445 0.000000734 30 6 -0.000000101 -0.000001890 0.000000442 31 6 -0.000000192 -0.000003352 0.000000655 32 1 0.000000119 0.000002920 -0.000000849 33 1 0.000000181 0.000001926 0.000000657 34 1 0.000000009 0.000001058 -0.000000550 35 1 0.000000177 0.000001219 0.000001229 36 1 0.000000064 0.000000035 0.000000403 37 1 -0.000000191 -0.000001077 -0.000001374 38 1 -0.000000207 -0.000002018 -0.000001032 39 1 -0.000000239 -0.000002983 -0.000000590 40 1 -0.000000055 -0.000002504 0.000001198 41 1 -0.000000014 -0.000001506 0.000000735 42 1 0.000000069 0.000000853 0.000000347 43 1 0.000000054 0.000000755 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000020 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 43 44 46 66 73 74 76 85 106 108 113 114 119 DE= -5.37D-11 DEPred=-8.93D-12 R= 6.01D+00 Trust test= 6.01D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00183 0.00247 0.00316 0.00737 Eigenvalues --- 0.00931 0.01219 0.01503 0.01560 0.01690 Eigenvalues --- 0.01736 0.01844 0.01926 0.02017 0.02085 Eigenvalues --- 0.02094 0.02099 0.02145 0.02165 0.02173 Eigenvalues --- 0.02194 0.02206 0.02218 0.02275 0.02355 Eigenvalues --- 0.02483 0.02537 0.02565 0.02593 0.02692 Eigenvalues --- 0.02981 0.03503 0.04183 0.05282 0.05643 Eigenvalues --- 0.05807 0.05978 0.06673 0.06811 0.07560 Eigenvalues --- 0.07781 0.08010 0.09107 0.10276 0.11912 Eigenvalues --- 0.12946 0.13484 0.14394 0.14922 0.15751 Eigenvalues --- 0.15969 0.15974 0.16018 0.16024 0.16082 Eigenvalues --- 0.16125 0.17168 0.18413 0.20104 0.20696 Eigenvalues --- 0.21863 0.22025 0.22667 0.23044 0.23526 Eigenvalues --- 0.23863 0.24226 0.24506 0.24741 0.24905 Eigenvalues --- 0.25865 0.26593 0.27488 0.28354 0.28885 Eigenvalues --- 0.29639 0.30425 0.30609 0.31910 0.32658 Eigenvalues --- 0.33208 0.33760 0.34336 0.34590 0.34923 Eigenvalues --- 0.34998 0.35286 0.35355 0.35410 0.35466 Eigenvalues --- 0.35503 0.35534 0.35627 0.35864 0.35973 Eigenvalues --- 0.36212 0.36718 0.39432 0.40152 0.42351 Eigenvalues --- 0.42678 0.44669 0.45480 0.45831 0.45984 Eigenvalues --- 0.46607 0.47723 0.48111 0.49466 0.50184 Eigenvalues --- 0.50606 0.51454 0.51853 0.52328 0.53928 Eigenvalues --- 0.54553 0.55364 0.56422 0.59336 0.61199 Eigenvalues --- 0.64178 0.69381 1.29986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.01739856D-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: 0.84220 0.15780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 0.00000 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D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.037409D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636834 5.304909 7.292606 2 9 0 -1.112313 7.928986 3.839585 3 9 0 3.889927 9.619462 3.879534 4 8 0 3.111880 5.625454 4.902893 5 1 0 3.255958 5.387751 3.965289 6 7 0 5.261679 7.451495 0.951929 7 7 0 4.353228 6.048871 2.459978 8 7 0 4.952820 7.085657 3.083781 9 7 0 2.052634 7.543063 8.479017 10 7 0 -0.385683 9.409286 15.450034 11 6 0 4.561688 6.314298 1.182963 12 6 0 5.485930 7.911073 2.171166 13 6 0 4.938228 7.172763 4.535992 14 6 0 3.537399 6.927703 5.062588 15 6 0 2.418963 8.007000 4.925727 16 6 0 1.062355 7.512995 4.591933 17 6 0 0.117067 8.365606 4.152955 18 6 0 0.347541 9.796732 4.257163 19 6 0 1.635720 10.182277 4.203021 20 6 0 2.660514 9.346061 4.363885 21 6 0 3.072409 7.578963 6.295714 22 6 0 2.291733 6.919480 7.363186 23 6 0 1.000714 5.525880 8.868892 24 6 0 1.320335 6.766167 9.349997 25 6 0 0.952470 7.318227 10.667603 26 6 0 0.309046 6.531109 11.632121 27 6 0 -0.038465 7.064090 12.863050 28 6 0 0.260185 8.402488 13.146029 29 6 0 0.906582 9.198312 12.194163 30 6 0 1.248396 8.654665 10.964942 31 6 0 -0.097596 8.960158 14.422284 32 1 0 4.195794 5.665604 0.400365 33 1 0 6.012050 8.815971 2.438655 34 1 0 0.832075 6.462192 4.716981 35 1 0 -0.482268 10.433393 4.558859 36 1 0 3.700055 8.372150 6.689692 37 1 0 0.433030 4.739023 9.343498 38 1 0 0.080659 5.490817 11.427690 39 1 0 -0.535832 6.451551 13.606436 40 1 0 1.135796 10.233627 12.420289 41 1 0 1.748549 9.261493 10.219729 42 1 0 5.324487 8.148058 4.821122 43 1 0 5.582428 6.391141 4.947664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134875 0.000000 3 F 5.944817 5.280314 0.000000 4 O 2.826523 4.927544 4.195798 0.000000 5 H 3.701278 5.055242 4.279795 0.977938 0.000000 6 N 7.612590 7.013868 3.892641 4.854502 4.166810 7 N 5.593439 5.942246 3.870259 2.772735 1.976624 8 N 5.646329 6.169950 2.860617 2.971603 2.557202 9 N 2.567059 5.629401 5.370505 4.193791 5.144618 10 N 9.353080 11.726969 12.336997 11.738505 12.701718 11 C 6.848458 6.469865 4.318201 4.051461 3.210103 12 C 6.916413 6.805935 2.895571 4.280479 3.815600 13 C 4.689030 6.137255 2.741569 2.421638 2.518333 14 C 3.349416 4.911021 2.961327 1.379283 1.911733 15 C 3.676294 3.695362 2.420390 2.480407 2.912639 16 C 3.535435 2.338431 3.597204 2.803580 3.117890 17 C 4.640577 1.341720 3.985146 4.127922 4.330759 18 C 5.572491 2.407077 3.566865 5.045602 5.289914 19 C 5.773582 3.572267 2.345816 4.840817 5.066475 20 C 5.094726 4.064138 1.349371 3.786447 4.022642 21 C 2.868098 4.864873 3.266481 2.399522 3.204057 22 C 1.743763 5.002239 4.688279 2.898308 3.849887 23 C 1.714104 5.961017 7.070972 4.494005 5.399122 24 C 2.543286 6.134702 6.683567 4.928244 5.885724 25 C 3.989036 7.159482 7.746110 6.384388 7.345325 26 C 4.700848 8.043502 9.080927 7.345651 8.292880 27 C 6.077104 9.128205 10.132411 8.680925 9.635014 28 C 6.764075 9.419015 10.026165 9.153872 10.116782 29 C 6.302151 8.688273 8.843685 8.413754 9.367726 30 C 4.985760 7.541238 7.623092 7.028309 7.981114 31 C 8.197646 10.681127 11.290908 10.584885 11.548037 32 H 7.360799 6.717673 5.275524 4.631333 3.697185 33 H 7.418282 7.314772 2.687960 4.966171 4.656109 34 H 2.936117 2.588814 4.474386 2.435611 2.755843 35 H 6.185896 2.680740 4.498895 6.012698 6.307548 36 H 3.745444 5.610561 3.080394 3.329106 4.065247 37 H 2.444489 6.546526 8.100847 5.261270 6.108592 38 H 4.422122 8.058981 9.409085 7.195790 8.110522 39 H 6.774933 9.894773 11.146104 9.473114 10.414464 40 H 7.129967 9.164815 8.994828 9.036117 9.973195 41 H 4.922914 7.118030 6.701621 6.583935 7.509739 42 H 5.271671 6.514891 2.260438 3.356464 3.553949 43 H 4.716605 6.957899 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614693 6.142383 0.000000 10 N 15.681859 14.229940 13.668324 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414433 12 C 1.322135 2.198687 1.341038 7.191100 14.596191 13 C 3.609407 2.432116 1.454894 4.900124 12.347565 14 C 4.488321 2.865571 2.438041 3.775603 11.377515 15 C 4.917387 3.695344 3.265283 3.602125 10.981506 16 C 5.557674 4.185539 4.194384 4.011356 11.117152 17 C 6.127741 5.116492 5.115262 4.810177 11.356320 18 C 6.369730 5.772509 5.471319 5.080395 11.223551 19 C 5.583399 5.244815 4.673853 5.042163 11.453335 20 C 4.690084 4.166726 3.464499 4.533721 11.497217 21 C 5.776261 4.323719 3.754439 2.409987 9.955403 22 C 7.085750 5.389728 5.042054 1.300423 8.874953 23 C 9.194679 7.251692 7.177712 2.308152 7.766232 24 C 9.302227 7.562097 7.249999 1.377838 6.863456 25 C 10.629270 8.974493 8.577368 2.459842 5.388397 26 C 11.808564 10.035744 9.744038 3.742488 4.831461 27 C 13.042869 11.337617 10.979413 4.880765 3.508986 28 C 13.214212 11.682645 11.180505 5.072720 2.596002 29 C 12.182203 10.795957 10.189917 4.225588 3.509295 30 C 10.854239 9.421495 8.848573 2.839417 4.832775 31 C 14.575609 13.091302 12.553171 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170887 33 H 2.152953 3.226296 2.128883 7.333705 14.511339 34 H 5.897095 4.202786 4.476225 4.100117 11.196728 35 H 7.409089 6.856483 6.551593 5.490662 10.939644 36 H 6.017325 4.869778 4.028285 2.569643 9.721753 37 H 10.054441 8.029103 8.069650 3.351579 7.731198 38 H 11.850266 9.949177 9.792971 4.098179 5.634813 39 H 13.955199 12.178201 11.885018 5.846536 3.488494 40 H 12.501458 11.272614 10.566445 4.859357 3.489096 41 H 10.075232 8.793124 8.119321 2.464863 5.650918 42 H 3.931895 3.305288 2.070069 4.944819 12.131385 43 H 4.146460 2.795829 2.086341 5.124141 12.450997 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633011 4.123481 2.682264 1.560292 0.000000 16 C 5.030237 5.058319 3.891179 2.586488 1.481837 17 C 5.725677 5.740973 4.981283 3.820165 2.454485 18 C 6.271928 5.857484 5.295031 4.365229 2.817961 19 C 5.713431 4.910286 4.480468 3.866198 2.422313 20 C 4.787934 3.853593 3.152907 2.665627 1.472106 21 C 5.473349 4.790331 2.596709 1.470019 1.577046 22 C 6.611664 6.176020 3.880866 2.616200 2.672096 23 C 8.507387 8.406297 6.081962 4.784122 4.869900 24 C 8.798352 8.378461 6.035654 4.829425 4.724491 25 C 10.197683 9.648480 7.314649 6.184704 5.966084 26 C 11.283478 10.872630 8.496828 7.330642 7.183712 27 C 12.575692 12.064523 9.701505 8.582110 8.362364 28 C 12.883261 12.165423 9.875680 8.846307 8.508237 29 C 11.955076 11.094497 8.888453 7.933235 7.519088 30 C 10.589728 9.789797 7.559253 6.561991 6.185614 31 C 14.282476 13.504304 11.238019 10.244412 9.870470 32 H 1.080344 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071176 4.444123 34 H 5.140153 5.498981 4.171110 2.766753 2.224459 35 H 7.335197 6.905256 6.325662 5.357362 3.799883 36 H 5.941484 4.880473 2.758628 2.181824 2.210454 37 H 9.280174 9.329310 7.023675 5.723077 5.842970 38 H 11.212144 10.988986 8.597699 7.384322 7.353527 39 H 13.429305 13.006045 10.618778 9.477092 9.300803 40 H 12.384481 11.373761 9.273053 8.416210 7.922931 41 H 9.912762 8.976136 6.844100 5.936553 5.481757 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635818 3.734203 4.061908 3.636026 2.650331 22 C 3.089251 4.138361 4.658953 4.589428 3.875578 23 C 4.716439 5.575386 6.319403 6.622357 6.135454 24 C 4.823223 5.569138 6.005632 6.185519 5.771763 25 C 6.079784 6.650980 6.899469 7.103551 6.838595 26 C 7.148134 7.703256 8.065716 8.383473 8.141290 27 C 8.356118 8.808172 9.037568 9.355325 9.204764 28 C 8.637547 8.994288 8.997971 9.221558 9.153030 29 C 7.788353 8.122669 7.979136 8.084441 8.025668 30 C 6.477134 6.911340 6.863684 6.943141 6.785725 31 C 10.003777 10.288765 10.209197 10.437016 10.436833 32 H 5.549823 6.165059 6.837408 6.435410 5.622485 33 H 5.552821 6.155686 6.029553 4.912437 3.901320 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380181 3.704264 2.727366 37 H 5.537900 6.339847 7.173460 7.582874 7.140240 38 H 7.195867 7.822243 8.368308 8.753505 8.450792 39 H 9.216406 9.667377 9.968927 10.346892 10.198998 40 H 8.287966 8.536751 8.212725 8.232622 8.247314 41 H 5.932975 6.345872 6.148293 6.087804 5.927035 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100115 4.722889 3.020649 2.507199 1.401372 27 C 7.285090 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207414 4.267473 2.792396 29 C 6.488821 5.518156 4.955103 3.765076 2.422232 30 C 5.126973 4.131836 3.774132 2.485890 1.400732 31 C 8.831635 7.726844 6.621232 5.705455 4.230390 32 H 6.299053 7.326563 9.052292 9.464429 10.893415 33 H 5.004855 6.456659 8.791252 8.601193 9.775386 34 H 2.959506 3.056487 4.259516 4.668580 6.013085 35 H 4.878542 5.282700 6.697708 6.297057 7.005676 36 H 1.085497 2.132421 4.487383 3.914010 4.948106 37 H 4.931588 3.482930 1.080121 2.212841 2.945397 38 H 6.296673 4.842532 2.719408 2.734981 2.162686 39 H 8.230256 6.869661 5.065784 4.654204 3.406304 40 H 6.950405 6.155814 5.898605 4.635086 3.406622 41 H 4.470057 3.733619 4.042131 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201094 7.347415 43 H 3.086803 4.116135 6.092356 6.138943 7.417123 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916721 13.236436 13.617323 12.743335 11.368022 33 H 11.057335 12.179730 12.161528 11.017346 9.768111 34 H 6.935233 8.214534 8.668371 7.962421 6.634552 35 H 8.116959 8.972667 8.855241 7.858256 6.870005 36 H 6.270245 7.334706 7.315594 6.227779 4.936417 37 H 2.909422 4.244467 5.283001 5.313737 4.315803 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611555 9.726709 9.747614 8.659253 7.390379 43 H 8.515287 9.731426 9.979228 9.069481 7.753388 31 32 33 34 35 31 C 0.000000 32 H 15.030020 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064643 5.530129 6.128881 0.000000 35 H 9.980258 7.868237 7.020504 4.186041 0.000000 36 H 8.634864 6.864895 4.859383 3.970496 5.126500 37 H 6.625226 9.746618 9.768511 4.953100 7.493757 38 H 4.586468 11.771439 11.271237 6.822155 8.480965 39 H 2.674091 14.050136 13.159960 8.994092 9.885170 40 H 2.674128 13.217753 11.199134 8.582361 8.028706 41 H 4.600057 10.739615 8.883751 6.241494 6.196398 42 H 11.056257 5.194190 2.568072 4.799454 6.245795 43 H 11.341558 4.809062 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.621989 2.243483 0.000000 39 H 8.335034 4.695114 2.459676 0.000000 40 H 6.548302 6.336497 4.959113 4.301788 0.000000 41 H 4.130432 4.790731 4.296396 4.958221 2.482534 42 H 2.486072 7.483298 8.843382 10.695944 8.924241 43 H 3.240739 6.969157 8.548145 10.602410 9.506701 41 42 43 41 H 0.000000 42 H 6.570543 0.000000 43 H 7.122656 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478904920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 2 cycles NFock= 2 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 -0.000000112 -0.000000141 -0.000001085 2 9 0.000000142 0.000001572 0.000000073 3 9 0.000000242 0.000001340 0.000000950 4 8 -0.000000046 0.000000875 -0.000000844 5 1 0.000000015 0.000001328 -0.000001013 6 7 0.000000139 0.000002598 0.000000156 7 7 0.000000066 0.000001863 -0.000000670 8 7 0.000000130 0.000001738 -0.000000077 9 7 -0.000000020 -0.000000756 -0.000000058 10 7 -0.000000196 -0.000003862 0.000000757 11 6 0.000000164 0.000002614 -0.000000613 12 6 0.000000132 0.000002069 0.000000080 13 6 0.000000064 0.000000959 -0.000000094 14 6 0.000000011 0.000000817 -0.000000268 15 6 0.000000102 0.000000830 0.000000235 16 6 0.000000058 0.000001121 -0.000000087 17 6 0.000000071 0.000001327 0.000000285 18 6 0.000000191 0.000001359 0.000000990 19 6 0.000000139 0.000001192 0.000001189 20 6 0.000000083 0.000001225 0.000000820 21 6 -0.000000019 0.000000256 0.000000018 22 6 -0.000000025 -0.000000176 -0.000000253 23 6 -0.000000150 -0.000000907 -0.000000977 24 6 -0.000000082 -0.000001053 -0.000000422 25 6 -0.000000113 -0.000001710 -0.000000165 26 6 -0.000000206 -0.000002109 -0.000000510 27 6 -0.000000208 -0.000002686 -0.000000333 28 6 -0.000000160 -0.000002816 0.000000330 29 6 -0.000000068 -0.000002397 0.000000687 30 6 -0.000000051 -0.000001809 0.000000482 31 6 -0.000000145 -0.000003346 0.000000574 32 1 0.000000111 0.000002922 -0.000000809 33 1 0.000000158 0.000001905 0.000000690 34 1 0.000000023 0.000001057 -0.000000556 35 1 0.000000186 0.000001177 0.000001253 36 1 0.000000033 0.000000051 0.000000406 37 1 -0.000000197 -0.000001057 -0.000001362 38 1 -0.000000228 -0.000002001 -0.000001033 39 1 -0.000000254 -0.000002983 -0.000000612 40 1 -0.000000047 -0.000002495 0.000001195 41 1 -0.000000024 -0.000001516 0.000000767 42 1 0.000000094 0.000000856 0.000000348 43 1 -0.000000003 0.000000768 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003862 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000029 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 113 114 120 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00023 0.00159 0.00292 0.00324 0.00709 Eigenvalues --- 0.00933 0.01250 0.01506 0.01564 0.01647 Eigenvalues --- 0.01743 0.01842 0.01931 0.02008 0.02084 Eigenvalues --- 0.02097 0.02103 0.02145 0.02157 0.02173 Eigenvalues --- 0.02192 0.02206 0.02219 0.02271 0.02357 Eigenvalues --- 0.02473 0.02528 0.02566 0.02592 0.02684 Eigenvalues --- 0.03022 0.03548 0.04218 0.05295 0.05629 Eigenvalues --- 0.05871 0.05997 0.06676 0.06812 0.07572 Eigenvalues --- 0.07773 0.08045 0.09127 0.10486 0.12242 Eigenvalues --- 0.13029 0.13234 0.14419 0.14929 0.15665 Eigenvalues --- 0.15967 0.15980 0.16021 0.16025 0.16090 Eigenvalues --- 0.16123 0.17198 0.18416 0.20084 0.20701 Eigenvalues --- 0.21922 0.22250 0.22563 0.22815 0.23472 Eigenvalues --- 0.23857 0.24227 0.24641 0.24870 0.24978 Eigenvalues --- 0.25868 0.26470 0.27315 0.27665 0.28852 Eigenvalues --- 0.29882 0.30237 0.30954 0.31908 0.32678 Eigenvalues --- 0.33190 0.33396 0.34400 0.34607 0.34881 Eigenvalues --- 0.34995 0.35291 0.35356 0.35393 0.35444 Eigenvalues --- 0.35518 0.35544 0.35595 0.35863 0.35958 Eigenvalues --- 0.36207 0.36388 0.39358 0.40167 0.42348 Eigenvalues --- 0.42675 0.43834 0.45695 0.45930 0.46191 Eigenvalues --- 0.46792 0.47822 0.48375 0.49577 0.49753 Eigenvalues --- 0.50798 0.51528 0.51918 0.52355 0.54188 Eigenvalues --- 0.54523 0.55479 0.56465 0.59244 0.61195 Eigenvalues --- 0.64119 0.69349 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.00910813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26459 0.73541 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 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 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0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.594050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636836 5.304909 7.292605 2 9 0 -1.112315 7.928988 3.839593 3 9 0 3.889925 9.619462 3.879529 4 8 0 3.111881 5.625454 4.902892 5 1 0 3.255960 5.387751 3.965289 6 7 0 5.261678 7.451494 0.951927 7 7 0 4.353232 6.048868 2.459978 8 7 0 4.952820 7.085657 3.083779 9 7 0 2.052636 7.543062 8.479017 10 7 0 -0.385688 9.409287 15.450031 11 6 0 4.561691 6.314294 1.182963 12 6 0 5.485927 7.911074 2.171164 13 6 0 4.938228 7.172764 4.535990 14 6 0 3.537399 6.927703 5.062587 15 6 0 2.418963 8.007000 4.925727 16 6 0 1.062355 7.512996 4.591935 17 6 0 0.117066 8.365607 4.152961 18 6 0 0.347541 9.796733 4.257171 19 6 0 1.635719 10.182277 4.203025 20 6 0 2.660514 9.346061 4.363886 21 6 0 3.072411 7.578963 6.295714 22 6 0 2.291735 6.919479 7.363186 23 6 0 1.000715 5.525880 8.868891 24 6 0 1.320337 6.766166 9.349997 25 6 0 0.952471 7.318226 10.667603 26 6 0 0.309043 6.531109 11.632119 27 6 0 -0.038469 7.064091 12.863048 28 6 0 0.260183 8.402489 13.146027 29 6 0 0.906583 9.198311 12.194162 30 6 0 1.248398 8.654664 10.964942 31 6 0 -0.097599 8.960159 14.422282 32 1 0 4.195799 5.665598 0.400366 33 1 0 6.012043 8.815974 2.438652 34 1 0 0.832076 6.462192 4.716981 35 1 0 -0.482268 10.433393 4.558872 36 1 0 3.700057 8.372150 6.689692 37 1 0 0.433031 4.739023 9.343497 38 1 0 0.080655 5.490818 11.427687 39 1 0 -0.535838 6.451553 13.606433 40 1 0 1.135798 10.233626 12.420289 41 1 0 1.748554 9.261492 10.219730 42 1 0 5.324487 8.148060 4.821119 43 1 0 5.582429 6.391143 4.947663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134872 0.000000 3 F 5.944818 5.280313 0.000000 4 O 2.826524 4.927546 4.195798 0.000000 5 H 3.701279 5.055246 4.279795 0.977938 0.000000 6 N 7.612589 7.013872 3.892640 4.854501 4.166808 7 N 5.593440 5.942255 3.870261 2.772735 1.976624 8 N 5.646329 6.169954 2.860617 2.971603 2.557201 9 N 2.567059 5.629397 5.370507 4.193791 5.144618 10 N 9.353080 11.726958 12.336999 11.738505 12.701718 11 C 6.848457 6.469874 4.318202 4.051460 3.210102 12 C 6.916412 6.805937 2.895570 4.280478 3.815599 13 C 4.689030 6.137257 2.741570 2.421638 2.518333 14 C 3.349416 4.911021 2.961328 1.379283 1.911734 15 C 3.676293 3.695362 2.420391 2.480407 2.912640 16 C 3.535434 2.338431 3.597203 2.803581 3.117893 17 C 4.640575 1.341720 3.985145 4.127923 4.330763 18 C 5.572488 2.407077 3.566865 5.045602 5.289917 19 C 5.773580 3.572267 2.345816 4.840817 5.066476 20 C 5.094725 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002237 4.688281 2.898308 3.849887 23 C 1.714104 5.961012 7.070974 4.494005 5.399122 24 C 2.543286 6.134696 6.683569 4.928244 5.885724 25 C 3.989036 7.159475 7.746113 6.384388 7.345326 26 C 4.700848 8.043493 9.080929 7.345651 8.292881 27 C 6.077104 9.128194 10.132413 8.680925 9.635014 28 C 6.764075 9.419006 10.026167 9.153872 10.116782 29 C 6.302151 8.688265 8.843688 8.413754 9.367727 30 C 4.985760 7.541232 7.623095 7.028309 7.981114 31 C 8.197646 10.681117 11.290910 10.584885 11.548037 32 H 7.360799 6.717685 5.275526 4.631332 3.697184 33 H 7.418280 7.314771 2.687956 4.966170 4.656107 34 H 2.936116 2.588814 4.474385 2.435612 2.755845 35 H 6.185891 2.680740 4.498896 6.012698 6.307551 36 H 3.745445 5.610560 3.080397 3.329106 4.065247 37 H 2.444489 6.546520 8.100848 5.261270 6.108592 38 H 4.422122 8.058971 9.409087 7.195791 8.110523 39 H 6.774933 9.894761 11.146106 9.473115 10.414464 40 H 7.129967 9.164808 8.994831 9.036116 9.973195 41 H 4.922914 7.118025 6.701623 6.583934 7.509739 42 H 5.271671 6.514892 2.260439 3.356464 3.553949 43 H 4.716605 6.957901 3.798358 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142383 0.000000 10 N 15.681859 14.229942 13.668325 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414434 12 C 1.322135 2.198687 1.341038 7.191100 14.596192 13 C 3.609407 2.432116 1.454894 4.900124 12.347566 14 C 4.488320 2.865573 2.438041 3.775603 11.377515 15 C 4.917388 3.695348 3.265283 3.602124 10.981505 16 C 5.557675 4.185544 4.194386 4.011354 11.117148 17 C 6.127745 5.116500 5.115266 4.810173 11.356311 18 C 6.369735 5.772518 5.471323 5.080390 11.223540 19 C 5.583404 5.244823 4.673856 5.042160 11.453328 20 C 4.690085 4.166731 3.464501 4.533721 11.497215 21 C 5.776262 4.323721 3.754439 2.409987 9.955403 22 C 7.085750 5.389729 5.042055 1.300423 8.874953 23 C 9.194678 7.251693 7.177712 2.308152 7.766232 24 C 9.302227 7.562098 7.249999 1.377838 6.863456 25 C 10.629270 8.974494 8.577369 2.459842 5.388397 26 C 11.808564 10.035745 9.744039 3.742488 4.831461 27 C 13.042869 11.337618 10.979414 4.880765 3.508986 28 C 13.214213 11.682646 11.180506 5.072720 2.596002 29 C 12.182203 10.795958 10.189917 4.225588 3.509295 30 C 10.854239 9.421496 8.848574 2.839416 4.832775 31 C 14.575609 13.091303 12.553172 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170889 33 H 2.152953 3.226296 2.128883 7.333704 14.511339 34 H 5.897095 4.202790 4.476226 4.100117 11.196726 35 H 7.409095 6.856492 6.551597 5.490655 10.939628 36 H 6.017326 4.869780 4.028286 2.569643 9.721754 37 H 10.054440 8.029103 8.069650 3.351579 7.731198 38 H 11.850266 9.949178 9.792972 4.098179 5.634813 39 H 13.955199 12.178202 11.885020 5.846536 3.488493 40 H 12.501459 11.272616 10.566446 4.859357 3.489096 41 H 10.075232 8.793125 8.119321 2.464863 5.650918 42 H 3.931895 3.305288 2.070069 4.944820 12.131387 43 H 4.146460 2.795828 2.086341 5.124140 12.450998 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633014 4.123480 2.682264 1.560292 0.000000 16 C 5.030241 5.058318 3.891180 2.586489 1.481838 17 C 5.725685 5.740975 4.981284 3.820166 2.454485 18 C 6.271937 5.857486 5.295032 4.365229 2.817961 19 C 5.713439 4.910288 4.480469 3.866198 2.422313 20 C 4.787938 3.853593 3.152907 2.665627 1.472106 21 C 5.473351 4.790331 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880866 2.616201 2.672096 23 C 8.507387 8.406296 6.081962 4.784122 4.869900 24 C 8.798353 8.378460 6.035654 4.829425 4.724491 25 C 10.197683 9.648480 7.314649 6.184704 5.966083 26 C 11.283478 10.872630 8.496830 7.330642 7.183711 27 C 12.575693 12.064523 9.701506 8.582111 8.362363 28 C 12.883262 12.165423 9.875680 8.846307 8.508236 29 C 11.955078 11.094497 8.888453 7.933235 7.519087 30 C 10.589729 9.789797 7.559252 6.561991 6.185613 31 C 14.282477 13.504304 11.238020 10.244412 9.870468 32 H 1.080343 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872637 4.071175 4.444121 34 H 5.140155 5.498980 4.171110 2.766753 2.224460 35 H 7.335207 6.905258 6.325662 5.357361 3.799883 36 H 5.941486 4.880473 2.758627 2.181824 2.210454 37 H 9.280174 9.329310 7.023676 5.723077 5.842969 38 H 11.212144 10.988987 8.597700 7.384323 7.353526 39 H 13.429306 13.006046 10.618779 9.477093 9.300802 40 H 12.384482 11.373761 9.273053 8.416210 7.922931 41 H 9.912763 8.976135 6.844100 5.936553 5.481757 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061906 3.636024 2.650331 22 C 3.089250 4.138359 4.658949 4.589425 3.875577 23 C 4.716437 5.575381 6.319397 6.622353 6.135453 24 C 4.823221 5.569133 6.005626 6.185515 5.771762 25 C 6.079782 6.650974 6.899462 7.103547 6.838594 26 C 7.148130 7.703248 8.065707 8.383467 8.141288 27 C 8.356114 8.808163 9.037558 9.355318 9.204763 28 C 8.637544 8.994280 8.997962 9.221552 9.153028 29 C 7.788351 8.122662 7.979127 8.084435 8.025667 30 C 6.477132 6.911335 6.863677 6.943136 6.785724 31 C 10.003774 10.288757 10.209186 10.437009 10.436831 32 H 5.549829 6.165069 6.837420 6.435419 5.622490 33 H 5.552819 6.155684 6.029552 4.912435 3.901316 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390087 4.380178 3.704262 2.727366 37 H 5.537898 6.339842 7.173455 7.582870 7.140239 38 H 7.195863 7.822236 8.368299 8.753499 8.450791 39 H 9.216401 9.667368 9.968916 10.346885 10.198996 40 H 8.287964 8.536745 8.212717 8.232617 8.247312 41 H 5.932974 6.345868 6.148287 6.087800 5.927034 42 H 4.315275 5.254617 5.273155 4.257592 2.956523 43 H 4.670778 5.865173 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100116 4.722889 3.020650 2.507199 1.401372 27 C 7.285090 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207414 4.267473 2.792396 29 C 6.488820 5.518156 4.955103 3.765076 2.422232 30 C 5.126973 4.131836 3.774132 2.485890 1.400732 31 C 8.831634 7.726844 6.621232 5.705455 4.230390 32 H 6.299055 7.326564 9.052292 9.464430 10.893416 33 H 5.004854 6.456658 8.791252 8.601193 9.775385 34 H 2.959506 3.056488 4.259515 4.668579 6.013084 35 H 4.878538 5.282695 6.697701 6.297048 7.005665 36 H 1.085497 2.132421 4.487383 3.914010 4.948107 37 H 4.931589 3.482930 1.080121 2.212841 2.945397 38 H 6.296674 4.842532 2.719408 2.734981 2.162686 39 H 8.230256 6.869662 5.065784 4.654204 3.406304 40 H 6.950404 6.155814 5.898605 4.635086 3.406622 41 H 4.470056 3.733619 4.042131 2.677024 2.147235 42 H 2.751390 4.143561 6.477290 6.201095 7.347416 43 H 3.086802 4.116134 6.092357 6.138943 7.417123 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916721 13.236437 13.617324 12.743337 11.368024 33 H 11.057335 12.179730 12.161528 11.017345 9.768110 34 H 6.935231 8.214532 8.668369 7.962420 6.634552 35 H 8.116946 8.972653 8.855227 7.858244 6.869995 36 H 6.270246 7.334706 7.315594 6.227779 4.936417 37 H 2.909422 4.244467 5.283001 5.313737 4.315804 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611557 9.726711 9.747615 8.659253 7.390380 43 H 8.515288 9.731427 9.979228 9.069481 7.753387 31 32 33 34 35 31 C 0.000000 32 H 15.030021 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064640 5.530133 6.128878 0.000000 35 H 9.980243 7.868249 7.020503 4.186041 0.000000 36 H 8.634865 6.864897 4.859383 3.970497 5.126496 37 H 6.625226 9.746618 9.768510 4.953099 7.493749 38 H 4.586468 11.771439 11.271237 6.822153 8.480953 39 H 2.674091 14.050136 13.159961 8.994089 9.885155 40 H 2.674128 13.217754 11.199133 8.582360 8.028694 41 H 4.600057 10.739617 8.883750 6.241494 6.196389 42 H 11.056258 5.194190 2.568072 4.799454 6.245793 43 H 11.341559 4.809062 3.515610 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621990 2.243483 0.000000 39 H 8.335035 4.695114 2.459676 0.000000 40 H 6.548302 6.336497 4.959113 4.301788 0.000000 41 H 4.130431 4.790732 4.296397 4.958221 2.482534 42 H 2.486072 7.483300 8.843385 10.695947 8.924241 43 H 3.240738 6.969158 8.548147 10.602412 9.506700 41 42 43 41 H 0.000000 42 H 6.570542 0.000000 43 H 7.122653 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479227312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000089 -0.000000184 -0.000001120 2 9 0.000000155 0.000001539 0.000000060 3 9 0.000000302 0.000001355 0.000000977 4 8 -0.000000038 0.000000873 -0.000000844 5 1 0.000000008 0.000001328 -0.000001012 6 7 0.000000147 0.000002544 0.000000189 7 7 -0.000000113 0.000001829 -0.000000673 8 7 0.000000166 0.000001749 -0.000000008 9 7 -0.000000071 -0.000000785 -0.000000087 10 7 -0.000000143 -0.000003856 0.000000750 11 6 0.000000218 0.000002755 -0.000000649 12 6 0.000000199 0.000002018 -0.000000050 13 6 0.000000029 0.000000971 -0.000000045 14 6 0.000000047 0.000000772 -0.000000238 15 6 0.000000102 0.000000864 0.000000251 16 6 0.000000007 0.000001108 -0.000000065 17 6 0.000000079 0.000001453 0.000000264 18 6 0.000000253 0.000001272 0.000000945 19 6 0.000000076 0.000001216 0.000001183 20 6 0.000000006 0.000001239 0.000000847 21 6 0.000000008 0.000000228 0.000000029 22 6 -0.000000054 -0.000000150 -0.000000213 23 6 -0.000000143 -0.000000873 -0.000000957 24 6 -0.000000052 -0.000000987 -0.000000437 25 6 -0.000000136 -0.000001701 -0.000000162 26 6 -0.000000163 -0.000002104 -0.000000544 27 6 -0.000000186 -0.000002724 -0.000000304 28 6 -0.000000134 -0.000002857 0.000000257 29 6 -0.000000070 -0.000002346 0.000000654 30 6 -0.000000091 -0.000001841 0.000000436 31 6 -0.000000225 -0.000003317 0.000000706 32 1 0.000000098 0.000002933 -0.000000784 33 1 0.000000187 0.000001888 0.000000713 34 1 0.000000022 0.000001041 -0.000000546 35 1 0.000000194 0.000001174 0.000001208 36 1 0.000000039 0.000000044 0.000000400 37 1 -0.000000193 -0.000001079 -0.000001360 38 1 -0.000000207 -0.000002007 -0.000001028 39 1 -0.000000229 -0.000002985 -0.000000592 40 1 -0.000000064 -0.000002491 0.000001199 41 1 -0.000000047 -0.000001514 0.000000763 42 1 0.000000089 0.000000857 0.000000346 43 1 0.000000015 0.000000753 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003856 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000048 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 43 44 46 66 73 74 76 85 106 108 113 114 121 DE= 1.05D-11 DEPred=-2.59D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00008 0.00190 0.00224 0.00315 0.00760 Eigenvalues --- 0.00902 0.01144 0.01482 0.01548 0.01710 Eigenvalues --- 0.01771 0.01852 0.01933 0.02025 0.02072 Eigenvalues --- 0.02092 0.02096 0.02145 0.02163 0.02172 Eigenvalues --- 0.02194 0.02206 0.02218 0.02270 0.02349 Eigenvalues --- 0.02510 0.02534 0.02552 0.02601 0.02735 Eigenvalues --- 0.02981 0.03432 0.04130 0.05265 0.05643 Eigenvalues --- 0.05771 0.05959 0.06681 0.06823 0.07551 Eigenvalues --- 0.07744 0.08031 0.09106 0.10109 0.11897 Eigenvalues --- 0.12829 0.13480 0.14430 0.14949 0.15672 Eigenvalues --- 0.15932 0.15972 0.16014 0.16023 0.16080 Eigenvalues --- 0.16134 0.17171 0.18432 0.20103 0.20576 Eigenvalues --- 0.21475 0.21968 0.22596 0.23046 0.23459 Eigenvalues --- 0.23890 0.24221 0.24428 0.24673 0.24906 Eigenvalues --- 0.25848 0.26412 0.27531 0.28414 0.28873 Eigenvalues --- 0.29640 0.30453 0.30684 0.31910 0.32688 Eigenvalues --- 0.33210 0.34162 0.34320 0.34548 0.34942 Eigenvalues --- 0.34988 0.35280 0.35347 0.35415 0.35466 Eigenvalues --- 0.35492 0.35538 0.35603 0.35874 0.35976 Eigenvalues --- 0.36215 0.36950 0.39283 0.40336 0.42341 Eigenvalues --- 0.42683 0.44844 0.45315 0.45904 0.45964 Eigenvalues --- 0.46562 0.47597 0.47998 0.49376 0.50328 Eigenvalues --- 0.50424 0.51449 0.51923 0.52584 0.53772 Eigenvalues --- 0.54484 0.55477 0.56662 0.59488 0.61621 Eigenvalues --- 0.64154 0.69385 1.30006 Eigenvalue 1 is 7.63D-05 Eigenvector: D88 D87 D86 D85 D90 1 0.50402 0.50359 0.47701 0.47658 0.06386 D92 D83 D4 D99 D24 1 0.06343 0.06012 -0.05099 -0.04781 0.04069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.60768802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45262 0.54738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 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-0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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=-5.810365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636832 5.304910 7.292606 2 9 0 -1.112312 7.928982 3.839579 3 9 0 3.889927 9.619462 3.879535 4 8 0 3.111880 5.625454 4.902894 5 1 0 3.255958 5.387751 3.965290 6 7 0 5.261681 7.451497 0.951930 7 7 0 4.353225 6.048874 2.459978 8 7 0 4.952819 7.085659 3.083782 9 7 0 2.052634 7.543063 8.479017 10 7 0 -0.385681 9.409285 15.450035 11 6 0 4.561686 6.314302 1.182963 12 6 0 5.485932 7.911074 2.171168 13 6 0 4.938228 7.172764 4.535993 14 6 0 3.537398 6.927703 5.062589 15 6 0 2.418962 8.006999 4.925727 16 6 0 1.062356 7.512994 4.591931 17 6 0 0.117067 8.365603 4.152951 18 6 0 0.347540 9.796729 4.257157 19 6 0 1.635719 10.182275 4.203017 20 6 0 2.660513 9.346060 4.363884 21 6 0 3.072408 7.578963 6.295715 22 6 0 2.291732 6.919480 7.363187 23 6 0 1.000713 5.525881 8.868892 24 6 0 1.320335 6.766167 9.349998 25 6 0 0.952470 7.318227 10.667604 26 6 0 0.309044 6.531109 11.632121 27 6 0 -0.038466 7.064091 12.863051 28 6 0 0.260186 8.402488 13.146030 29 6 0 0.906585 9.198311 12.194165 30 6 0 1.248399 8.654665 10.964944 31 6 0 -0.097594 8.960158 14.422286 32 1 0 4.195790 5.665610 0.400365 33 1 0 6.012054 8.815970 2.438658 34 1 0 0.832076 6.462190 4.716980 35 1 0 -0.482270 10.433390 4.558852 36 1 0 3.700053 8.372152 6.689692 37 1 0 0.433029 4.739023 9.343498 38 1 0 0.080655 5.490819 11.427689 39 1 0 -0.535834 6.451553 13.606436 40 1 0 1.135800 10.233625 12.420292 41 1 0 1.748553 9.261492 10.219731 42 1 0 5.324488 8.148058 4.821123 43 1 0 5.582427 6.391141 4.947664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134875 0.000000 3 F 5.944816 5.280314 0.000000 4 O 2.826523 4.927543 4.195798 0.000000 5 H 3.701278 5.055238 4.279795 0.977938 0.000000 6 N 7.612590 7.013864 3.892640 4.854503 4.166811 7 N 5.593439 5.942238 3.870256 2.772735 1.976624 8 N 5.646330 6.169947 2.860616 2.971604 2.557203 9 N 2.567059 5.629406 5.370504 4.193791 5.144617 10 N 9.353080 11.726977 12.336996 11.738505 12.701718 11 C 6.848458 6.469857 4.318199 4.051461 3.210104 12 C 6.916414 6.805934 2.895573 4.280480 3.815602 13 C 4.689030 6.137254 2.741569 2.421638 2.518333 14 C 3.349416 4.911020 2.961327 1.379283 1.911733 15 C 3.676293 3.695362 2.420390 2.480407 2.912638 16 C 3.535435 2.338431 3.597204 2.803579 3.117888 17 C 4.640577 1.341720 3.985146 4.127921 4.330756 18 C 5.572491 2.407077 3.566865 5.045601 5.289911 19 C 5.773582 3.572267 2.345816 4.840816 5.066472 20 C 5.094725 4.064138 1.349371 3.786447 4.022641 21 C 2.868098 4.864874 3.266480 2.399522 3.204056 22 C 1.743763 5.002241 4.688279 2.898308 3.849886 23 C 1.714104 5.961020 7.070972 4.494005 5.399122 24 C 2.543286 6.134707 6.683566 4.928244 5.885723 25 C 3.989036 7.159489 7.746110 6.384388 7.345325 26 C 4.700848 8.043507 9.080927 7.345651 8.292880 27 C 6.077104 9.128211 10.132411 8.680924 9.635014 28 C 6.764075 9.419023 10.026164 9.153872 10.116781 29 C 6.302151 8.688282 8.843685 8.413754 9.367726 30 C 4.985760 7.541247 7.623092 7.028309 7.981113 31 C 8.197646 10.681136 11.290908 10.584885 11.548036 32 H 7.360799 6.717663 5.275521 4.631333 3.697186 33 H 7.418283 7.314774 2.687964 4.966172 4.656110 34 H 2.936116 2.588813 4.474386 2.435611 2.755841 35 H 6.185896 2.680740 4.498895 6.012697 6.307545 36 H 3.745445 5.610562 3.080393 3.329106 4.065247 37 H 2.444489 6.546529 8.100846 5.261270 6.108592 38 H 4.422122 8.058984 9.409085 7.195790 8.110522 39 H 6.774933 9.894778 11.146103 9.473114 10.414464 40 H 7.129967 9.164825 8.994828 9.036116 9.973194 41 H 4.922914 7.118039 6.701620 6.583934 7.509738 42 H 5.271671 6.514892 2.260439 3.356464 3.553950 43 H 4.716605 6.957898 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614692 6.142382 0.000000 10 N 15.681859 14.229939 13.668323 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414432 12 C 1.322135 2.198687 1.341038 7.191101 14.596191 13 C 3.609407 2.432117 1.454894 4.900124 12.347565 14 C 4.488321 2.865571 2.438041 3.775603 11.377515 15 C 4.917387 3.695341 3.265282 3.602125 10.981507 16 C 5.557673 4.185534 4.194382 4.011358 11.117156 17 C 6.127738 5.116485 5.115259 4.810181 11.356326 18 C 6.369727 5.772502 5.471317 5.080399 11.223558 19 C 5.583396 5.244809 4.673850 5.042166 11.453340 20 C 4.690082 4.166721 3.464498 4.533722 11.497219 21 C 5.776261 4.323718 3.754439 2.409987 9.955403 22 C 7.085750 5.389727 5.042054 1.300423 8.874953 23 C 9.194680 7.251692 7.177712 2.308152 7.766232 24 C 9.302227 7.562096 7.249999 1.377838 6.863456 25 C 10.629270 8.974492 8.577368 2.459842 5.388397 26 C 11.808565 10.035743 9.744038 3.742488 4.831461 27 C 13.042869 11.337616 10.979413 4.880765 3.508986 28 C 13.214212 11.682644 11.180505 5.072720 2.596002 29 C 12.182202 10.795956 10.189916 4.225588 3.509296 30 C 10.854239 9.421493 8.848573 2.839417 4.832775 31 C 14.575608 13.091301 12.553171 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170886 33 H 2.152953 3.226296 2.128882 7.333706 14.511340 34 H 5.897095 4.202782 4.476224 4.100119 11.196731 35 H 7.409085 6.856476 6.551590 5.490667 10.939652 36 H 6.017325 4.869777 4.028285 2.569642 9.721753 37 H 10.054442 8.029103 8.069650 3.351580 7.731198 38 H 11.850266 9.949177 9.792972 4.098179 5.634813 39 H 13.955199 12.178201 11.885019 5.846536 3.488493 40 H 12.501458 11.272613 10.566444 4.859357 3.489096 41 H 10.075231 8.793122 8.119320 2.464863 5.650918 42 H 3.931895 3.305288 2.070069 4.944819 12.131385 43 H 4.146460 2.795830 2.086341 5.124141 12.450996 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633009 4.123482 2.682264 1.560292 0.000000 16 C 5.030233 5.058319 3.891178 2.586488 1.481837 17 C 5.725670 5.740973 4.981282 3.820165 2.454485 18 C 6.271921 5.857484 5.295031 4.365229 2.817961 19 C 5.713425 4.910286 4.480468 3.866198 2.422313 20 C 4.787930 3.853593 3.152907 2.665627 1.472106 21 C 5.473349 4.790332 2.596710 1.470019 1.577046 22 C 6.611664 6.176021 3.880866 2.616200 2.672096 23 C 8.507387 8.406298 6.081962 4.784122 4.869901 24 C 8.798352 8.378461 6.035654 4.829425 4.724492 25 C 10.197682 9.648480 7.314648 6.184704 5.966084 26 C 11.283477 10.872631 8.496828 7.330642 7.183712 27 C 12.575692 12.064523 9.701504 8.582110 8.362365 28 C 12.883260 12.165423 9.875679 8.846306 8.508238 29 C 11.955076 11.094497 8.888452 7.933235 7.519089 30 C 10.589727 9.789797 7.559252 6.561990 6.185615 31 C 14.282475 13.504304 11.238019 10.244411 9.870471 32 H 1.080343 3.137247 4.463871 4.874699 5.396121 33 H 3.152567 1.080367 2.872637 4.071178 4.444126 34 H 5.140150 5.498982 4.171109 2.766752 2.224459 35 H 7.335190 6.905255 6.325662 5.357362 3.799883 36 H 5.941483 4.880473 2.758628 2.181824 2.210454 37 H 9.280175 9.329311 7.023675 5.723077 5.842970 38 H 11.212144 10.988987 8.597699 7.384322 7.353527 39 H 13.429305 13.006046 10.618778 9.477092 9.300804 40 H 12.384480 11.373761 9.273052 8.416210 7.922933 41 H 9.912761 8.976135 6.844099 5.936553 5.481759 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901383 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636027 2.650331 22 C 3.089252 4.138363 4.658955 4.589429 3.875578 23 C 4.716440 5.575388 6.319405 6.622358 6.135454 24 C 4.823225 5.569142 6.005636 6.185521 5.771764 25 C 6.079787 6.650985 6.899474 7.103555 6.838597 26 C 7.148135 7.703259 8.065720 8.383475 8.141291 27 C 8.356120 8.808176 9.037572 9.355327 9.204765 28 C 8.637551 8.994294 8.997977 9.221562 9.153031 29 C 7.788357 8.122676 7.979143 8.084446 8.025670 30 C 6.477138 6.911347 6.863691 6.943145 6.785727 31 C 10.003781 10.288771 10.209203 10.437020 10.436834 32 H 5.549817 6.165050 6.837399 6.435402 5.622479 33 H 5.552824 6.155689 6.029556 4.912440 3.901323 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380182 3.704265 2.727366 37 H 5.537901 6.339849 7.173462 7.582875 7.140240 38 H 7.195868 7.822246 8.368310 8.753506 8.450792 39 H 9.216407 9.667381 9.968930 10.346894 10.198999 40 H 8.287970 8.536759 8.212734 8.232628 8.247316 41 H 5.932980 6.345880 6.148301 6.087809 5.927037 42 H 4.315276 5.254618 5.273157 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100115 4.722889 3.020649 2.507199 1.401372 27 C 7.285090 5.974884 4.404462 3.778444 2.422091 28 C 7.450745 6.306169 5.207414 4.267473 2.792396 29 C 6.488820 5.518156 4.955103 3.765076 2.422232 30 C 5.126973 4.131836 3.774132 2.485890 1.400732 31 C 8.831634 7.726844 6.621232 5.705455 4.230390 32 H 6.299052 7.326562 9.052292 9.464428 10.893414 33 H 5.004857 6.456660 8.791254 8.601194 9.775387 34 H 2.959506 3.056488 4.259517 4.668582 6.013088 35 H 4.878543 5.282702 6.697710 6.297061 7.005681 36 H 1.085497 2.132421 4.487383 3.914010 4.948106 37 H 4.931588 3.482930 1.080121 2.212841 2.945398 38 H 6.296673 4.842532 2.719408 2.734981 2.162686 39 H 8.230256 6.869661 5.065784 4.654204 3.406304 40 H 6.950405 6.155814 5.898605 4.635086 3.406622 41 H 4.470056 3.733619 4.042131 2.677024 2.147235 42 H 2.751391 4.143561 6.477289 6.201094 7.347414 43 H 3.086804 4.116135 6.092356 6.138943 7.417122 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722665 32 H 11.916720 13.236435 13.617322 12.743334 11.368021 33 H 11.057336 12.179731 12.161528 11.017346 9.768111 34 H 6.935235 8.214536 8.668374 7.962425 6.634556 35 H 8.116963 8.972672 8.855248 7.858265 6.870014 36 H 6.270245 7.334706 7.315593 6.227778 4.936416 37 H 2.909422 4.244467 5.283001 5.313737 4.315804 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611555 9.726708 9.747613 8.659251 7.390378 43 H 8.515287 9.731426 9.979227 9.069480 7.753387 31 32 33 34 35 31 C 0.000000 32 H 15.030018 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064645 5.530125 6.128883 0.000000 35 H 9.980266 7.868227 7.020507 4.186041 0.000000 36 H 8.634864 6.864894 4.859384 3.970497 5.126501 37 H 6.625226 9.746618 9.768512 4.953101 7.493758 38 H 4.586468 11.771439 11.271238 6.822156 8.480967 39 H 2.674091 14.050135 13.159961 8.994094 9.885174 40 H 2.674128 13.217751 11.199134 8.582365 8.028716 41 H 4.600057 10.739613 8.883751 6.241498 6.196408 42 H 11.056256 5.194190 2.568073 4.799454 6.245796 43 H 11.341558 4.809063 3.515607 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621989 2.243483 0.000000 39 H 8.335034 4.695114 2.459676 0.000000 40 H 6.548301 6.336497 4.959114 4.301788 0.000000 41 H 4.130430 4.790732 4.296397 4.958221 2.482534 42 H 2.486072 7.483298 8.843382 10.695944 8.924239 43 H 3.240740 6.969157 8.548146 10.602410 9.506700 41 42 43 41 H 0.000000 42 H 6.570541 0.000000 43 H 7.122654 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478738487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2185 183. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000104 -0.000000142 -0.000001043 2 9 0.000000061 0.000001556 0.000000062 3 9 0.000000094 0.000001314 0.000000995 4 8 0.000000002 0.000000908 -0.000000877 5 1 -0.000000009 0.000001302 -0.000000993 6 7 0.000000162 0.000002679 -0.000000043 7 7 0.000000175 0.000002021 -0.000000633 8 7 0.000000078 0.000001610 -0.000000217 9 7 -0.000000061 -0.000000697 0.000000003 10 7 -0.000000188 -0.000003824 0.000000775 11 6 0.000000078 0.000002451 -0.000000452 12 6 0.000000103 0.000002083 0.000000392 13 6 0.000000046 0.000000984 -0.000000144 14 6 0.000000042 0.000000812 -0.000000305 15 6 0.000000065 0.000000944 0.000000166 16 6 0.000000082 0.000001102 -0.000000076 17 6 0.000000138 0.000001302 0.000000346 18 6 0.000000124 0.000001302 0.000000966 19 6 0.000000250 0.000001330 0.000001194 20 6 0.000000210 0.000001091 0.000000823 21 6 0.000000010 0.000000250 0.000000013 22 6 -0.000000019 -0.000000239 -0.000000345 23 6 -0.000000138 -0.000000873 -0.000001021 24 6 -0.000000122 -0.000001127 -0.000000382 25 6 -0.000000117 -0.000001676 -0.000000170 26 6 -0.000000190 -0.000002109 -0.000000515 27 6 -0.000000186 -0.000002603 -0.000000305 28 6 -0.000000152 -0.000002756 0.000000361 29 6 -0.000000133 -0.000002437 0.000000762 30 6 -0.000000078 -0.000001835 0.000000481 31 6 -0.000000133 -0.000003451 0.000000461 32 1 0.000000125 0.000002909 -0.000000859 33 1 0.000000174 0.000001932 0.000000661 34 1 0.000000021 0.000001086 -0.000000565 35 1 0.000000166 0.000001204 0.000001253 36 1 0.000000039 0.000000040 0.000000403 37 1 -0.000000178 -0.000001036 -0.000001362 38 1 -0.000000207 -0.000002007 -0.000001028 39 1 -0.000000235 -0.000002989 -0.000000609 40 1 -0.000000057 -0.000002515 0.000001183 41 1 -0.000000021 -0.000001510 0.000000748 42 1 0.000000073 0.000000832 0.000000352 43 1 0.000000013 0.000000780 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003824 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000030 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 23 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 113 114 122 DE= 1.73D-11 DEPred=-5.81D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00177 0.00290 0.00313 0.00722 Eigenvalues --- 0.00900 0.01192 0.01494 0.01545 0.01671 Eigenvalues --- 0.01705 0.01843 0.01919 0.02013 0.02080 Eigenvalues --- 0.02094 0.02097 0.02144 0.02163 0.02172 Eigenvalues --- 0.02193 0.02206 0.02219 0.02267 0.02349 Eigenvalues --- 0.02469 0.02528 0.02553 0.02588 0.02691 Eigenvalues --- 0.02969 0.03400 0.04197 0.05272 0.05637 Eigenvalues --- 0.05705 0.05973 0.06688 0.06816 0.07582 Eigenvalues --- 0.07778 0.08048 0.09112 0.10110 0.11862 Eigenvalues --- 0.12918 0.13462 0.14423 0.14935 0.15652 Eigenvalues --- 0.15962 0.15976 0.16015 0.16022 0.16084 Eigenvalues --- 0.16134 0.17184 0.18502 0.20065 0.20617 Eigenvalues --- 0.21576 0.21989 0.22641 0.22902 0.23476 Eigenvalues --- 0.23863 0.24226 0.24467 0.24757 0.24939 Eigenvalues --- 0.25849 0.26514 0.27385 0.28104 0.28778 Eigenvalues --- 0.29694 0.30327 0.30691 0.31840 0.32636 Eigenvalues --- 0.33193 0.33478 0.34348 0.34563 0.34884 Eigenvalues --- 0.34977 0.35280 0.35349 0.35402 0.35454 Eigenvalues --- 0.35499 0.35526 0.35663 0.35850 0.35965 Eigenvalues --- 0.36214 0.36453 0.39156 0.40164 0.42418 Eigenvalues --- 0.42661 0.44009 0.45433 0.45659 0.45977 Eigenvalues --- 0.46591 0.47656 0.47948 0.49529 0.49936 Eigenvalues --- 0.50418 0.51438 0.51894 0.52374 0.53888 Eigenvalues --- 0.54653 0.55444 0.56480 0.59267 0.61127 Eigenvalues --- 0.64148 0.69630 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.70936473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94558 0.05442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.672989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636847 5.304905 7.292606 2 9 0 -1.112320 7.929005 3.839626 3 9 0 3.889925 9.619459 3.879518 4 8 0 3.111882 5.625453 4.902888 5 1 0 3.255962 5.387749 3.965285 6 7 0 5.261669 7.451488 0.951919 7 7 0 4.353239 6.048857 2.459975 8 7 0 4.952820 7.085652 3.083773 9 7 0 2.052643 7.543060 8.479015 10 7 0 -0.385712 9.409292 15.450017 11 6 0 4.561692 6.314283 1.182958 12 6 0 5.485917 7.911072 2.171154 13 6 0 4.938231 7.172762 4.535984 14 6 0 3.537403 6.927702 5.062583 15 6 0 2.418969 8.007000 4.925729 16 6 0 1.062356 7.513001 4.591945 17 6 0 0.117065 8.365618 4.152986 18 6 0 0.347545 9.796743 4.257203 19 6 0 1.635725 10.182282 4.203045 20 6 0 2.660518 9.346062 4.363890 21 6 0 3.072419 7.578960 6.295713 22 6 0 2.291744 6.919477 7.363186 23 6 0 1.000724 5.525877 8.868890 24 6 0 1.320343 6.766164 9.349995 25 6 0 0.952472 7.318225 10.667599 26 6 0 0.309049 6.531107 11.632117 27 6 0 -0.038469 7.064090 12.863044 28 6 0 0.260172 8.402491 13.146019 29 6 0 0.906569 9.198315 12.194153 30 6 0 1.248390 8.654666 10.964935 31 6 0 -0.097617 8.960163 14.422270 32 1 0 4.195803 5.665583 0.400363 33 1 0 6.012027 8.815977 2.438640 34 1 0 0.832076 6.462197 4.716986 35 1 0 -0.482257 10.433404 4.558919 36 1 0 3.700068 8.372146 6.689691 37 1 0 0.433039 4.739020 9.343496 38 1 0 0.080668 5.490814 11.427688 39 1 0 -0.535835 6.451551 13.606429 40 1 0 1.135776 10.233632 12.420277 41 1 0 1.748543 9.261495 10.219722 42 1 0 5.324490 8.148058 4.821110 43 1 0 5.582433 6.391142 4.947656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134870 0.000000 3 F 5.944822 5.280311 0.000000 4 O 2.826523 4.927551 4.195798 0.000000 5 H 3.701279 5.055260 4.279794 0.977938 0.000000 6 N 7.612586 7.013887 3.892637 4.854497 4.166804 7 N 5.593440 5.942283 3.870267 2.772736 1.976623 8 N 5.646328 6.169966 2.860618 2.971601 2.557199 9 N 2.567059 5.629377 5.370513 4.193792 5.144619 10 N 9.353079 11.726909 12.337004 11.738507 12.701719 11 C 6.848457 6.469901 4.318205 4.051458 3.210099 12 C 6.916409 6.805943 2.895563 4.280475 3.815595 13 C 4.689029 6.137262 2.741572 2.421639 2.518332 14 C 3.349415 4.911024 2.961330 1.379283 1.911734 15 C 3.676294 3.695363 2.420391 2.480406 2.912642 16 C 3.535435 2.338431 3.597202 2.803583 3.117900 17 C 4.640573 1.341720 3.985144 4.127927 4.330774 18 C 5.572484 2.407078 3.566865 5.045604 5.289927 19 C 5.773577 3.572265 2.345817 4.840817 5.066482 20 C 5.094726 4.064138 1.349371 3.786447 4.022646 21 C 2.868098 4.864868 3.266489 2.399523 3.204058 22 C 1.743764 5.002227 4.688286 2.898308 3.849888 23 C 1.714104 5.960997 7.070978 4.494005 5.399123 24 C 2.543286 6.134674 6.683574 4.928245 5.885725 25 C 3.989036 7.159444 7.746118 6.384389 7.345327 26 C 4.700848 8.043465 9.080935 7.345652 8.292881 27 C 6.077104 9.128160 10.132419 8.680926 9.635015 28 C 6.764075 9.418963 10.026173 9.153873 10.116783 29 C 6.302151 8.688221 8.843694 8.413756 9.367728 30 C 4.985760 7.541192 7.623101 7.028311 7.981115 31 C 8.197645 10.681071 11.290916 10.584886 11.548038 32 H 7.360798 6.717721 5.275530 4.631331 3.697182 33 H 7.418276 7.314766 2.687942 4.966166 4.656102 34 H 2.936120 2.588815 4.474383 2.435614 2.755851 35 H 6.185883 2.680742 4.498896 6.012698 6.307560 36 H 3.745444 5.610554 3.080406 3.329106 4.065248 37 H 2.444490 6.546505 8.100852 5.261270 6.108592 38 H 4.422122 8.058951 9.409092 7.195791 8.110523 39 H 6.774932 9.894729 11.146111 9.473115 10.414465 40 H 7.129966 9.164759 8.994837 9.036118 9.973197 41 H 4.922914 7.117984 6.701629 6.583936 7.509741 42 H 5.271671 6.514892 2.260441 3.356465 3.553948 43 H 4.716603 6.957907 3.798360 2.586871 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614698 6.142385 0.000000 10 N 15.681861 14.229947 13.668329 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812661 15.414437 12 C 1.322135 2.198687 1.341038 7.191100 14.596194 13 C 3.609407 2.432116 1.454894 4.900126 12.347573 14 C 4.488319 2.865576 2.438041 3.775604 11.377517 15 C 4.917388 3.695358 3.265285 3.602121 10.981498 16 C 5.557679 4.185561 4.194391 4.011345 11.117129 17 C 6.127757 5.116526 5.115277 4.810155 11.356274 18 C 6.369751 5.772544 5.471335 5.080368 11.223496 19 C 5.583415 5.244843 4.673864 5.042146 11.453301 20 C 4.690089 4.166744 3.464506 4.533717 11.497206 21 C 5.776262 4.323726 3.754440 2.409988 9.955404 22 C 7.085749 5.389733 5.042055 1.300423 8.874953 23 C 9.194676 7.251694 7.177712 2.308152 7.766231 24 C 9.302226 7.562101 7.250001 1.377838 6.863455 25 C 10.629270 8.974498 8.577371 2.459843 5.388397 26 C 11.808563 10.035747 9.744040 3.742488 4.831460 27 C 13.042869 11.337621 10.979416 4.880765 3.508986 28 C 13.214214 11.682650 11.180510 5.072720 2.596002 29 C 12.182205 10.795964 10.189922 4.225589 3.509295 30 C 10.854241 9.421501 8.848578 2.839417 4.832774 31 C 14.575610 13.091308 12.553176 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566369 16.170891 33 H 2.152953 3.226296 2.128882 7.333702 14.511342 34 H 5.897094 4.202801 4.476228 4.100112 11.196711 35 H 7.409113 6.856518 6.551608 5.490625 10.939568 36 H 6.017328 4.869784 4.028287 2.569645 9.721759 37 H 10.054438 8.029104 8.069649 3.351579 7.731196 38 H 11.850264 9.949179 9.792972 4.098179 5.634813 39 H 13.955198 12.178204 11.885021 5.846536 3.488493 40 H 12.501461 11.272622 10.566452 4.859358 3.489096 41 H 10.075235 8.793131 8.119326 2.464864 5.650918 42 H 3.931895 3.305289 2.070069 4.944823 12.131396 43 H 4.146461 2.795825 2.086341 5.124142 12.451007 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059180 3.622718 1.516470 0.000000 15 C 4.633021 4.123476 2.682263 1.560291 0.000000 16 C 5.030255 5.058318 3.891182 2.586490 1.481838 17 C 5.725709 5.740979 4.981288 3.820167 2.454485 18 C 6.271964 5.857492 5.295034 4.365229 2.817960 19 C 5.713460 4.910291 4.480469 3.866196 2.422312 20 C 4.787950 3.853591 3.152907 2.665627 1.472107 21 C 5.473354 4.790330 2.596709 1.470019 1.577046 22 C 6.611667 6.176018 3.880866 2.616201 2.672095 23 C 8.507387 8.406294 6.081963 4.784122 4.869899 24 C 8.798354 8.378459 6.035656 4.829425 4.724488 25 C 10.197685 9.648480 7.314652 6.184705 5.966079 26 C 11.283479 10.872630 8.496832 7.330643 7.183708 27 C 12.575694 12.064523 9.701509 8.582112 8.362359 28 C 12.883264 12.165425 9.875686 8.846308 8.508230 29 C 11.955081 11.094500 8.888460 7.933237 7.519080 30 C 10.589733 9.789798 7.559258 6.561992 6.185607 31 C 14.282480 13.504306 11.238026 10.244414 9.870462 32 H 1.080343 3.137247 4.463871 4.874703 5.396138 33 H 3.152567 1.080367 2.872638 4.071171 4.444111 34 H 5.140162 5.498976 4.171112 2.766754 2.224460 35 H 7.335236 6.905265 6.325662 5.357359 3.799881 36 H 5.941489 4.880473 2.758627 2.181824 2.210454 37 H 9.280173 9.329308 7.023676 5.723078 5.842968 38 H 11.212144 10.988985 8.597701 7.384323 7.353524 39 H 13.429306 13.006046 10.618782 9.477093 9.300798 40 H 12.384487 11.373764 9.273061 8.416212 7.922923 41 H 9.912768 8.976138 6.844107 5.936555 5.481751 42 H 4.144965 2.665424 1.087058 2.177443 2.910824 43 H 3.901381 3.166776 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757726 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358885 1.332417 0.000000 21 C 2.635817 3.734197 4.061899 3.636019 2.650331 22 C 3.089247 4.138350 4.658938 4.589417 3.875576 23 C 4.716432 5.575369 6.319383 6.622344 6.135452 24 C 4.823211 5.569114 6.005604 6.185501 5.771759 25 C 6.079769 6.650949 6.899432 7.103528 6.838589 26 C 7.148119 7.703226 8.065681 8.383451 8.141284 27 C 8.356101 8.808137 9.037527 9.355299 9.204757 28 C 8.637527 8.994247 8.997923 9.221528 9.153020 29 C 7.788332 8.122627 7.979085 8.084408 8.025658 30 C 6.477115 6.911303 6.863639 6.943111 6.785716 31 C 10.003755 10.288721 10.209144 10.436983 10.436822 32 H 5.549846 6.165101 6.837454 6.435445 5.622505 33 H 5.552811 6.155679 6.029546 4.912427 3.901306 34 H 1.082984 2.110059 3.400789 3.840445 3.432865 35 H 3.303888 2.190824 1.088551 2.162303 3.331274 36 H 3.477958 4.390082 4.380169 3.704255 2.727366 37 H 5.537893 6.339830 7.173441 7.582861 7.140237 38 H 7.195856 7.822220 8.368280 8.753487 8.450788 39 H 9.216389 9.667343 9.968887 10.346867 10.198991 40 H 8.287943 8.536706 8.212670 8.232586 8.247302 41 H 5.932956 6.345834 6.148245 6.087773 5.927025 42 H 4.315275 5.254616 5.273152 4.257588 2.956520 43 H 4.670780 5.865177 6.283223 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100116 4.722889 3.020649 2.507199 1.401372 27 C 7.285091 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267473 2.792396 29 C 6.488822 5.518157 4.955102 3.765076 2.422232 30 C 5.126974 4.131836 3.774131 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299060 7.326567 9.052292 9.464431 10.893418 33 H 5.004850 6.456654 8.791248 8.601190 9.775384 34 H 2.959507 3.056487 4.259513 4.668574 6.013076 35 H 4.878527 5.282677 6.697679 6.297017 7.005623 36 H 1.085497 2.132421 4.487384 3.914012 4.948109 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296674 4.842532 2.719408 2.734981 2.162686 39 H 8.230257 6.869661 5.065784 4.654204 3.406304 40 H 6.950406 6.155814 5.898605 4.635086 3.406622 41 H 4.470058 3.733620 4.042131 2.677024 2.147235 42 H 2.751390 4.143562 6.477292 6.201099 7.347421 43 H 3.086800 4.116133 6.092357 6.138944 7.417126 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916722 13.236438 13.617327 12.743340 11.368027 33 H 11.057333 12.179730 12.161528 11.017346 9.768110 34 H 6.935225 8.214523 8.668357 7.962407 6.634540 35 H 8.116909 8.972609 8.855173 7.858185 6.869941 36 H 6.270248 7.334709 7.315598 6.227784 4.936422 37 H 2.909421 4.244465 5.282999 5.313735 4.315802 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611561 9.726716 9.747623 8.659262 7.390387 43 H 8.515291 9.731431 9.979235 9.069489 7.753394 31 32 33 34 35 31 C 0.000000 32 H 15.030023 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064627 5.530143 6.128870 0.000000 35 H 9.980185 7.868288 7.020497 4.186042 0.000000 36 H 8.634869 6.864902 4.859380 3.970498 5.126481 37 H 6.625224 9.746617 9.768507 4.953097 7.493728 38 H 4.586468 11.771439 11.271235 6.822150 8.480924 39 H 2.674091 14.050136 13.159960 8.994082 9.885113 40 H 2.674128 13.217759 11.199136 8.582345 8.028629 41 H 4.600057 10.739621 8.883751 6.241481 6.196332 42 H 11.056267 5.194191 2.568071 4.799454 6.245787 43 H 11.341567 4.809059 3.515614 4.756485 7.298730 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621990 2.243483 0.000000 39 H 8.335037 4.695112 2.459676 0.000000 40 H 6.548308 6.336495 4.959114 4.301788 0.000000 41 H 4.130437 4.790731 4.296397 4.958221 2.482534 42 H 2.486072 7.483302 8.843387 10.695952 8.924252 43 H 3.240734 6.969158 8.548147 10.602415 9.506710 41 42 43 41 H 0.000000 42 H 6.570552 0.000000 43 H 7.122662 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637682 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481707078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000003 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 338. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2388 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 338. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3214 3091. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000111 -0.000000119 -0.000001135 2 9 0.000000071 0.000001505 0.000000039 3 9 0.000000149 0.000001396 0.000000975 4 8 0.000000021 0.000000943 -0.000000798 5 1 0.000000026 0.000001329 -0.000000987 6 7 0.000000245 0.000002655 -0.000000033 7 7 -0.000000060 0.000002085 -0.000000651 8 7 0.000000128 0.000001586 -0.000000208 9 7 -0.000000038 -0.000000697 -0.000000063 10 7 -0.000000115 -0.000003871 0.000000715 11 6 0.000000116 0.000002547 -0.000000406 12 6 0.000000195 0.000001982 0.000000283 13 6 0.000000044 0.000001042 -0.000000178 14 6 -0.000000102 0.000000646 -0.000000237 15 6 -0.000000107 0.000001058 0.000000096 16 6 0.000000165 0.000001151 -0.000000027 17 6 0.000000184 0.000001352 0.000000337 18 6 0.000000050 0.000001086 0.000000853 19 6 0.000000304 0.000001481 0.000001168 20 6 0.000000166 0.000000990 0.000000997 21 6 0.000000029 0.000000225 0.000000113 22 6 -0.000000083 -0.000000305 -0.000000332 23 6 -0.000000067 -0.000000770 -0.000000932 24 6 -0.000000163 -0.000001125 -0.000000362 25 6 -0.000000143 -0.000001638 -0.000000131 26 6 -0.000000120 -0.000002066 -0.000000657 27 6 -0.000000197 -0.000002694 -0.000000316 28 6 -0.000000123 -0.000002836 0.000000266 29 6 -0.000000033 -0.000002386 0.000000625 30 6 -0.000000096 -0.000001923 0.000000432 31 6 -0.000000276 -0.000003297 0.000000826 32 1 0.000000100 0.000002939 -0.000000851 33 1 0.000000208 0.000001896 0.000000660 34 1 0.000000005 0.000001108 -0.000000550 35 1 0.000000170 0.000001224 0.000001183 36 1 0.000000067 0.000000006 0.000000438 37 1 -0.000000170 -0.000001090 -0.000001406 38 1 -0.000000226 -0.000001993 -0.000001037 39 1 -0.000000261 -0.000002972 -0.000000566 40 1 -0.000000049 -0.000002507 0.000001226 41 1 -0.000000014 -0.000001517 0.000000743 42 1 0.000000076 0.000000827 0.000000357 43 1 0.000000034 0.000000746 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003871 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000065 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 24 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 113 114 123 DE= -5.00D-12 DEPred=-7.67D-12 R= 6.52D-01 Trust test= 6.52D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00207 0.00283 0.00372 0.00750 Eigenvalues --- 0.00975 0.01255 0.01492 0.01575 0.01713 Eigenvalues --- 0.01785 0.01864 0.01964 0.02031 0.02087 Eigenvalues --- 0.02098 0.02127 0.02145 0.02158 0.02174 Eigenvalues --- 0.02193 0.02206 0.02228 0.02272 0.02353 Eigenvalues --- 0.02518 0.02545 0.02566 0.02598 0.02715 Eigenvalues --- 0.03106 0.03400 0.04129 0.05279 0.05654 Eigenvalues --- 0.05853 0.05977 0.06688 0.06836 0.07550 Eigenvalues --- 0.07821 0.08198 0.09123 0.10711 0.12222 Eigenvalues --- 0.12991 0.13327 0.14440 0.14929 0.15683 Eigenvalues --- 0.15965 0.15980 0.16020 0.16027 0.16083 Eigenvalues --- 0.16170 0.17214 0.18510 0.20202 0.20775 Eigenvalues --- 0.21810 0.21966 0.22603 0.22813 0.23480 Eigenvalues --- 0.23909 0.24227 0.24600 0.24859 0.24973 Eigenvalues --- 0.25903 0.26630 0.27337 0.27629 0.28772 Eigenvalues --- 0.29786 0.30434 0.30845 0.31877 0.32654 Eigenvalues --- 0.33184 0.33405 0.34389 0.34642 0.34890 Eigenvalues --- 0.34969 0.35293 0.35352 0.35399 0.35453 Eigenvalues --- 0.35524 0.35540 0.35623 0.35857 0.35962 Eigenvalues --- 0.36216 0.36474 0.39020 0.40323 0.42505 Eigenvalues --- 0.42706 0.44098 0.45599 0.45918 0.46296 Eigenvalues --- 0.46829 0.47582 0.48336 0.49731 0.49761 Eigenvalues --- 0.50258 0.51660 0.52049 0.52600 0.53786 Eigenvalues --- 0.54655 0.55258 0.56443 0.59295 0.61020 Eigenvalues --- 0.64140 0.69696 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.85891731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61462925D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 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0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.169056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636862 5.304904 7.292618 2 9 0 -1.112316 7.928930 3.839571 3 9 0 3.889906 9.619468 3.879532 4 8 0 3.111898 5.625456 4.902904 5 1 0 3.255973 5.387753 3.965300 6 7 0 5.261681 7.451509 0.951929 7 7 0 4.353221 6.048891 2.459980 8 7 0 4.952817 7.085676 3.083781 9 7 0 2.052633 7.543068 8.479018 10 7 0 -0.385672 9.409286 15.450040 11 6 0 4.561684 6.314315 1.182964 12 6 0 5.485932 7.911088 2.171166 13 6 0 4.938228 7.172783 4.535992 14 6 0 3.537402 6.927711 5.062592 15 6 0 2.418954 8.006995 4.925726 16 6 0 1.062354 7.512973 4.591933 17 6 0 0.117057 8.365568 4.152943 18 6 0 0.347515 9.796697 4.257137 19 6 0 1.635689 10.182256 4.202997 20 6 0 2.660493 9.346054 4.363875 21 6 0 3.072406 7.578972 6.295715 22 6 0 2.291739 6.919483 7.363190 23 6 0 1.000739 5.525873 8.868903 24 6 0 1.320342 6.766167 9.350002 25 6 0 0.952473 7.318229 10.667607 26 6 0 0.308966 6.531137 11.632091 27 6 0 -0.038542 7.064119 12.863022 28 6 0 0.260191 8.402492 13.146033 29 6 0 0.906666 9.198290 12.194199 30 6 0 1.248477 8.654643 10.964978 31 6 0 -0.097586 8.960161 14.422289 32 1 0 4.195786 5.665622 0.400367 33 1 0 6.012055 8.815984 2.438654 34 1 0 0.832084 6.462168 4.716990 35 1 0 -0.482303 10.433353 4.558824 36 1 0 3.700042 8.372169 6.689688 37 1 0 0.433073 4.739006 9.343514 38 1 0 0.080506 5.490867 11.427633 39 1 0 -0.535973 6.451601 13.606381 40 1 0 1.135942 10.233586 12.420349 41 1 0 1.748690 9.261452 10.219789 42 1 0 5.324482 8.148080 4.821121 43 1 0 5.582435 6.391165 4.947663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134883 0.000000 3 F 5.944815 5.280317 0.000000 4 O 2.826520 4.927541 4.195798 0.000000 5 H 3.701274 5.055229 4.279795 0.977938 0.000000 6 N 7.612592 7.013861 3.892644 4.854507 4.166816 7 N 5.593435 5.942215 3.870247 2.772735 1.976625 8 N 5.646328 6.169938 2.860612 2.971605 2.557205 9 N 2.567058 5.629411 5.370501 4.193789 5.144615 10 N 9.353081 11.726997 12.336993 11.738503 12.701715 11 C 6.848457 6.469839 4.318194 4.051464 3.210108 12 C 6.916416 6.805937 2.895579 4.280484 3.815607 13 C 4.689027 6.137251 2.741567 2.421637 2.518334 14 C 3.349414 4.911019 2.961325 1.379283 1.911733 15 C 3.676294 3.695362 2.420391 2.480407 2.912636 16 C 3.535439 2.338431 3.597206 2.803579 3.117883 17 C 4.640585 1.341720 3.985149 4.127920 4.330748 18 C 5.572500 2.407078 3.566866 5.045600 5.289904 19 C 5.773588 3.572267 2.345816 4.840815 5.066466 20 C 5.094728 4.064139 1.349370 3.786446 4.022637 21 C 2.868098 4.864876 3.266477 2.399522 3.204055 22 C 1.743763 5.002247 4.688276 2.898306 3.849884 23 C 1.714104 5.961029 7.070971 4.494002 5.399118 24 C 2.543286 6.134713 6.683564 4.928243 5.885721 25 C 3.989037 7.159497 7.746107 6.384387 7.345323 26 C 4.700849 8.043460 9.080919 7.345655 8.292880 27 C 6.077105 9.128174 10.132403 8.680927 9.635013 28 C 6.764077 9.419038 10.026161 9.153870 10.116779 29 C 6.302153 8.688347 8.843686 8.413749 9.367722 30 C 4.985762 7.541315 7.623095 7.028304 7.981109 31 C 8.197647 10.681154 11.290903 10.584883 11.548034 32 H 7.360797 6.717637 5.275514 4.631335 3.697189 33 H 7.418286 7.314787 2.687979 4.966177 4.656115 34 H 2.936117 2.588813 4.474389 2.435611 2.755838 35 H 6.185909 2.680741 4.498895 6.012698 6.307539 36 H 3.745444 5.610564 3.080387 3.329106 4.065247 37 H 2.444488 6.546544 8.100846 5.261265 6.108586 38 H 4.422123 8.058887 9.409075 7.195800 8.110526 39 H 6.774934 9.894709 11.146092 9.473119 10.414465 40 H 7.129968 9.164926 8.994833 9.036108 9.973189 41 H 4.922916 7.118157 6.701629 6.583925 7.509732 42 H 5.271668 6.514894 2.260438 3.356464 3.553951 43 H 4.716601 6.957894 3.798355 2.586865 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614688 6.142382 0.000000 10 N 15.681859 14.229934 13.668321 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414429 12 C 1.322135 2.198686 1.341038 7.191104 14.596192 13 C 3.609407 2.432117 1.454894 4.900125 12.347563 14 C 4.488324 2.865567 2.438041 3.775602 11.377514 15 C 4.917389 3.695330 3.265279 3.602125 10.981509 16 C 5.557675 4.185519 4.194378 4.011357 11.117161 17 C 6.127736 5.116464 5.115252 4.810186 11.356342 18 C 6.369720 5.772479 5.471308 5.080408 11.223579 19 C 5.583389 5.244787 4.673841 5.042174 11.453356 20 C 4.690081 4.166705 3.464491 4.533724 11.497225 21 C 5.776263 4.323713 3.754438 2.409987 9.955402 22 C 7.085752 5.389723 5.042053 1.300423 8.874953 23 C 9.194682 7.251688 7.177711 2.308152 7.766235 24 C 9.302230 7.562093 7.249999 1.377838 6.863456 25 C 10.629272 8.974489 8.577368 2.459843 5.388397 26 C 11.808570 10.035745 9.744048 3.742492 4.831459 27 C 13.042874 11.337617 10.979420 4.880767 3.508985 28 C 13.214213 11.682639 11.180503 5.072720 2.596001 29 C 12.182201 10.795947 10.189906 4.225585 3.509296 30 C 10.854238 9.421484 8.848562 2.839412 4.832775 31 C 14.575609 13.091296 12.553168 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566359 16.170883 33 H 2.152953 3.226296 2.128882 7.333712 14.511343 34 H 5.897101 4.202773 4.476223 4.100114 11.196732 35 H 7.409078 6.856453 6.551581 5.490680 10.939681 36 H 6.017326 4.869774 4.028284 2.569643 9.721751 37 H 10.054443 8.029097 8.069647 3.351580 7.731205 38 H 11.850277 9.949185 9.792992 4.098187 5.634811 39 H 13.955205 12.178204 11.885031 5.846540 3.488491 40 H 12.501453 11.272600 10.566427 4.859352 3.489098 41 H 10.075228 8.793109 8.119300 2.464855 5.650919 42 H 3.931896 3.305288 2.070069 4.944820 12.131382 43 H 4.146457 2.795834 2.086341 5.124144 12.450995 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481602 2.537218 0.000000 14 C 4.059177 3.622726 1.516470 0.000000 15 C 4.633003 4.123488 2.682265 1.560293 0.000000 16 C 5.030225 5.058325 3.891178 2.586488 1.481837 17 C 5.725654 5.740976 4.981281 3.820165 2.454485 18 C 6.271902 5.857485 5.295030 4.365229 2.817962 19 C 5.713406 4.910286 4.480467 3.866198 2.422314 20 C 4.787919 3.853597 3.152906 2.665626 1.472107 21 C 5.473347 4.790335 2.596711 1.470019 1.577046 22 C 6.611662 6.176024 3.880865 2.616199 2.672096 23 C 8.507386 8.406300 6.081961 4.784121 4.869902 24 C 8.798351 8.378465 6.035655 4.829424 4.724492 25 C 10.197681 9.648484 7.314650 6.184704 5.966085 26 C 11.283478 10.872642 8.496846 7.330647 7.183700 27 C 12.575692 12.064532 9.701519 8.582114 8.362354 28 C 12.883258 12.165425 9.875678 8.846305 8.508239 29 C 11.955072 11.094492 8.888436 7.933229 7.519102 30 C 10.589724 9.789792 7.559235 6.561984 6.185631 31 C 14.282472 13.504305 11.238016 10.244410 9.870472 32 H 1.080344 3.137247 4.463872 4.874698 5.396112 33 H 3.152568 1.080367 2.872637 4.071183 4.444138 34 H 5.140147 5.498990 4.171109 2.766752 2.224459 35 H 7.335169 6.905256 6.325662 5.357363 3.799885 36 H 5.941481 4.880476 2.758630 2.181824 2.210453 37 H 9.280172 9.329312 7.023671 5.723074 5.842972 38 H 11.212148 10.989007 8.597733 7.384335 7.353505 39 H 13.429305 13.006060 10.618801 9.477099 9.300786 40 H 12.384475 11.373749 9.273025 8.416200 7.922955 41 H 9.912757 8.976124 6.844066 5.936541 5.481790 42 H 4.144965 2.665426 1.087058 2.177444 2.910831 43 H 3.901384 3.166767 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734206 4.061913 3.636030 2.650332 22 C 3.089253 4.138368 4.658963 4.589435 3.875580 23 C 4.716443 5.575396 6.319416 6.622367 6.135458 24 C 4.823225 5.569148 6.005646 6.185530 5.771767 25 C 6.079787 6.650991 6.899486 7.103564 6.838600 26 C 7.148106 7.703222 8.065688 8.383455 8.141278 27 C 8.356097 8.808147 9.037548 9.355312 9.204755 28 C 8.637554 8.994305 8.997994 9.221575 9.153035 29 C 7.788387 8.122728 7.979203 8.084490 8.025691 30 C 6.477172 6.911403 6.863756 6.943193 6.785749 31 C 10.003785 10.288784 10.209222 10.437035 10.436839 32 H 5.549805 6.165027 6.837372 6.435377 5.622464 33 H 5.552836 6.155702 6.029569 4.912452 3.901336 34 H 1.082984 2.110058 3.400788 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390092 4.380186 3.704269 2.727366 37 H 5.537906 6.339862 7.173478 7.582887 7.140245 38 H 7.195813 7.822171 8.368242 8.753462 8.450768 39 H 9.216368 9.667327 9.968881 10.346862 10.198979 40 H 8.288019 8.536839 8.212826 8.232695 8.247348 41 H 5.933043 6.345979 6.148414 6.087893 5.927079 42 H 4.315278 5.254620 5.273160 4.257598 2.956527 43 H 4.670775 5.865169 6.283221 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100120 4.722893 3.020648 2.507200 1.401372 27 C 7.285093 5.974887 4.404462 3.778445 2.422091 28 C 7.450745 6.306169 5.207417 4.267473 2.792396 29 C 6.488816 5.518154 4.955107 3.765077 2.422233 30 C 5.126968 4.131833 3.774136 2.485891 1.400733 31 C 8.831633 7.726844 6.621235 5.705456 4.230391 32 H 6.299049 7.326560 9.052290 9.464425 10.893411 33 H 5.004863 6.456665 8.791258 8.601201 9.775393 34 H 2.959504 3.056486 4.259516 4.668577 6.013084 35 H 4.878548 5.282713 6.697727 6.297076 7.005698 36 H 1.085497 2.132421 4.487384 3.914012 4.948107 37 H 4.931588 3.482930 1.080121 2.212842 2.945401 38 H 6.296684 4.842539 2.719403 2.734983 2.162687 39 H 8.230261 6.869665 5.065783 4.654204 3.406304 40 H 6.950397 6.155810 5.898611 4.635087 3.406622 41 H 4.470047 3.733614 4.042137 2.677024 2.147235 42 H 2.751392 4.143561 6.477288 6.201095 7.347415 43 H 3.086807 4.116136 6.092355 6.138946 7.417126 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916716 13.236430 13.617319 12.743332 11.368020 33 H 11.057352 12.179745 12.161533 11.017341 9.768106 34 H 6.935203 8.214510 8.668373 7.962448 6.634582 35 H 8.116927 8.972645 8.855272 7.858343 6.870095 36 H 6.270258 7.334715 7.315592 6.227765 4.936402 37 H 2.909420 4.244468 5.283008 5.313747 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404069 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611574 9.726724 9.747611 8.659233 7.390358 43 H 8.515318 9.731452 9.979228 9.069457 7.753361 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451989 4.168720 0.000000 34 H 10.064645 5.530119 6.128896 0.000000 35 H 9.980292 7.868198 7.020519 4.186041 0.000000 36 H 8.634861 6.864890 4.859389 3.970495 5.126507 37 H 6.625233 9.746615 9.768514 4.953102 7.493781 38 H 4.586467 11.771434 11.271265 6.822098 8.480887 39 H 2.674091 14.050129 13.159981 8.994052 9.885116 40 H 2.674128 13.217750 11.199121 8.582404 8.028835 41 H 4.600056 10.739614 8.883737 6.241550 6.196547 42 H 11.056252 5.194191 2.568073 4.799456 6.245800 43 H 11.341557 4.809065 3.515600 4.756478 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622013 2.243469 0.000000 39 H 8.335049 4.695111 2.459675 0.000000 40 H 6.548279 6.336509 4.959113 4.301788 0.000000 41 H 4.130401 4.790743 4.296397 4.958221 2.482533 42 H 2.486074 7.483295 8.843419 10.695969 8.924207 43 H 3.240745 6.969151 8.548203 10.602451 9.506658 41 42 43 41 H 0.000000 42 H 6.570502 0.000000 43 H 7.122602 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276220 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2477823308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000072 -0.000051 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000147 -0.000000388 -0.000001087 2 9 0.000000125 0.000001594 0.000000157 3 9 0.000000213 0.000001246 0.000000886 4 8 0.000000003 0.000000982 -0.000000735 5 1 -0.000000007 0.000001332 -0.000001147 6 7 0.000000225 0.000002747 0.000000036 7 7 -0.000000000 0.000001814 -0.000000493 8 7 0.000000201 0.000001441 -0.000000121 9 7 -0.000000169 -0.000000710 0.000000293 10 7 -0.000000132 -0.000003725 0.000000759 11 6 0.000000220 0.000002851 -0.000000354 12 6 -0.000000061 0.000002030 -0.000000041 13 6 -0.000000015 0.000001011 -0.000000167 14 6 0.000000068 0.000000658 -0.000000394 15 6 -0.000000006 0.000001197 0.000000199 16 6 -0.000000027 0.000000961 -0.000000145 17 6 0.000000156 0.000001316 0.000000201 18 6 0.000000294 0.000001266 0.000000854 19 6 0.000000049 0.000001576 0.000001238 20 6 0.000000149 0.000000964 0.000001017 21 6 0.000000183 0.000000310 -0.000000005 22 6 -0.000000258 -0.000000327 -0.000000175 23 6 -0.000000093 -0.000000763 -0.000001236 24 6 0.000000025 -0.000000932 -0.000000434 25 6 -0.000000100 -0.000001641 -0.000000257 26 6 -0.000000173 -0.000002025 -0.000000564 27 6 -0.000000223 -0.000002718 -0.000000352 28 6 -0.000000079 -0.000002624 0.000000334 29 6 -0.000000113 -0.000002467 0.000000655 30 6 -0.000000084 -0.000001958 0.000000404 31 6 -0.000000326 -0.000003581 0.000000693 32 1 0.000000158 0.000002894 -0.000000800 33 1 0.000000216 0.000001909 0.000000646 34 1 0.000000022 0.000000995 -0.000000557 35 1 0.000000149 0.000001150 0.000001284 36 1 0.000000089 0.000000026 0.000000427 37 1 -0.000000152 -0.000000980 -0.000001323 38 1 -0.000000162 -0.000002004 -0.000001023 39 1 -0.000000213 -0.000002966 -0.000000560 40 1 -0.000000066 -0.000002494 0.000001220 41 1 -0.000000018 -0.000001550 0.000000733 42 1 0.000000035 0.000000854 0.000000344 43 1 0.000000044 0.000000730 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 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 0.000000356 RMS 0.000000073 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 25 26 27 28 29 30 43 44 46 66 73 74 76 85 106 108 113 114 124 DE= -1.86D-11 DEPred=-3.17D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00201 0.00280 0.00355 0.00737 Eigenvalues --- 0.00952 0.01211 0.01505 0.01581 0.01716 Eigenvalues --- 0.01762 0.01857 0.01948 0.02017 0.02084 Eigenvalues --- 0.02095 0.02105 0.02146 0.02165 0.02173 Eigenvalues --- 0.02194 0.02206 0.02225 0.02274 0.02356 Eigenvalues --- 0.02526 0.02537 0.02559 0.02611 0.02711 Eigenvalues --- 0.03075 0.03425 0.04197 0.05246 0.05657 Eigenvalues --- 0.05820 0.05973 0.06700 0.06831 0.07556 Eigenvalues --- 0.07866 0.08177 0.09124 0.10684 0.12149 Eigenvalues --- 0.12936 0.13512 0.14464 0.14950 0.15726 Eigenvalues --- 0.15957 0.15973 0.16018 0.16021 0.16084 Eigenvalues --- 0.16173 0.17228 0.18597 0.20136 0.20680 Eigenvalues --- 0.21671 0.21970 0.22646 0.23005 0.23554 Eigenvalues --- 0.23896 0.24230 0.24567 0.24810 0.24928 Eigenvalues --- 0.25916 0.26568 0.27450 0.28356 0.28979 Eigenvalues --- 0.29726 0.30652 0.30656 0.31895 0.32717 Eigenvalues --- 0.33196 0.33623 0.34356 0.34622 0.34915 Eigenvalues --- 0.34972 0.35291 0.35350 0.35407 0.35464 Eigenvalues --- 0.35523 0.35536 0.35682 0.35866 0.35972 Eigenvalues --- 0.36220 0.36698 0.39097 0.40352 0.42609 Eigenvalues --- 0.42686 0.44392 0.45537 0.45929 0.46238 Eigenvalues --- 0.46701 0.47603 0.48337 0.49589 0.50101 Eigenvalues --- 0.50214 0.51565 0.52017 0.52425 0.53837 Eigenvalues --- 0.54675 0.55364 0.56463 0.59357 0.61120 Eigenvalues --- 0.64140 0.69903 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.75519383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36232 0.63768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00070 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.341535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636826 5.304914 7.292606 2 9 0 -1.112310 7.928958 3.839548 3 9 0 3.889922 9.619466 3.879542 4 8 0 3.111882 5.625456 4.902900 5 1 0 3.255962 5.387752 3.965296 6 7 0 5.261690 7.451501 0.951937 7 7 0 4.353226 6.048882 2.459984 8 7 0 4.952820 7.085666 3.083788 9 7 0 2.052627 7.543066 8.479018 10 7 0 -0.385654 9.409278 15.450050 11 6 0 4.561692 6.314308 1.182969 12 6 0 5.485938 7.911079 2.171175 13 6 0 4.938225 7.172771 4.535999 14 6 0 3.537395 6.927707 5.062592 15 6 0 2.418954 8.007000 4.925724 16 6 0 1.062353 7.512986 4.591923 17 6 0 0.117064 8.365587 4.152927 18 6 0 0.347530 9.796715 4.257124 19 6 0 1.635707 10.182268 4.202994 20 6 0 2.660504 9.346059 4.363877 21 6 0 3.072398 7.578969 6.295714 22 6 0 2.291724 6.919485 7.363187 23 6 0 1.000709 5.525883 8.868893 24 6 0 1.320330 6.766169 9.349999 25 6 0 0.952469 7.318228 10.667608 26 6 0 0.309023 6.531117 11.632116 27 6 0 -0.038481 7.064097 12.863049 28 6 0 0.260198 8.402486 13.146039 29 6 0 0.906616 9.198302 12.194181 30 6 0 1.248423 8.654658 10.964958 31 6 0 -0.097574 8.960153 14.422298 32 1 0 4.195797 5.665616 0.400370 33 1 0 6.012061 8.815974 2.438666 34 1 0 0.832076 6.462183 4.716978 35 1 0 -0.482287 10.433375 4.558805 36 1 0 3.700040 8.372160 6.689692 37 1 0 0.433028 4.739023 9.343500 38 1 0 0.080610 5.490833 11.427676 39 1 0 -0.535865 6.451564 13.606428 40 1 0 1.135852 10.233610 12.420316 41 1 0 1.748592 9.261480 10.219751 42 1 0 5.324483 8.148066 4.821131 43 1 0 5.582425 6.391149 4.947672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134877 0.000000 3 F 5.944813 5.280316 0.000000 4 O 2.826524 4.927539 4.195798 0.000000 5 H 3.701278 5.055229 4.279796 0.977938 0.000000 6 N 7.612592 7.013853 3.892645 4.854505 4.166814 7 N 5.593439 5.942219 3.870254 2.772736 1.976625 8 N 5.646330 6.169937 2.860615 2.971605 2.557204 9 N 2.567058 5.629425 5.370500 4.193790 5.144616 10 N 9.353081 11.727025 12.336993 11.738503 12.701717 11 C 6.848459 6.469839 4.318200 4.051463 3.210106 12 C 6.916416 6.805929 2.895578 4.280483 3.815604 13 C 4.689031 6.137250 2.741567 2.421638 2.518333 14 C 3.349415 4.911018 2.961325 1.379283 1.911733 15 C 3.676292 3.695362 2.420390 2.480408 2.912638 16 C 3.535434 2.338431 3.597206 2.803578 3.117884 17 C 4.640579 1.341720 3.985148 4.127919 4.330749 18 C 5.572496 2.407077 3.566865 5.045600 5.289905 19 C 5.773585 3.572268 2.345816 4.840816 5.066469 20 C 5.094725 4.064138 1.349371 3.786446 4.022639 21 C 2.868098 4.864877 3.266475 2.399522 3.204056 22 C 1.743763 5.002251 4.688274 2.898307 3.849886 23 C 1.714104 5.961034 7.070969 4.494004 5.399122 24 C 2.543286 6.134728 6.683563 4.928244 5.885723 25 C 3.989036 7.159518 7.746106 6.384387 7.345325 26 C 4.700849 8.043523 9.080922 7.345652 8.292880 27 C 6.077105 9.128234 10.132406 8.680925 9.635014 28 C 6.764076 9.419064 10.026161 9.153870 10.116781 29 C 6.302152 8.688336 8.843682 8.413752 9.367725 30 C 4.985760 7.541297 7.623089 7.028307 7.981112 31 C 8.197647 10.681181 11.290904 10.584883 11.548035 32 H 7.360799 6.717639 5.275521 4.631334 3.697188 33 H 7.418285 7.314775 2.687972 4.966175 4.656113 34 H 2.936112 2.588812 4.474389 2.435610 2.755839 35 H 6.185905 2.680739 4.498895 6.012698 6.307540 36 H 3.745445 5.610567 3.080384 3.329105 4.065246 37 H 2.444489 6.546544 8.100844 5.261269 6.108591 38 H 4.422123 8.058982 9.409080 7.195793 8.110523 39 H 6.774934 9.894792 11.146098 9.473115 10.414464 40 H 7.129967 9.164891 8.994826 9.036113 9.973193 41 H 4.922914 7.118101 6.701619 6.583931 7.509736 42 H 5.271671 6.514892 2.260436 3.356464 3.553950 43 H 4.716607 6.957893 3.798354 2.586866 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614690 6.142381 0.000000 10 N 15.681858 14.229936 13.668318 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414431 12 C 1.322135 2.198687 1.341038 7.191101 14.596188 13 C 3.609407 2.432116 1.454894 4.900122 12.347557 14 C 4.488322 2.865569 2.438041 3.775602 11.377513 15 C 4.917388 3.695336 3.265281 3.602128 10.981514 16 C 5.557671 4.185524 4.194379 4.011366 11.117175 17 C 6.127729 5.116468 5.115251 4.810198 11.356364 18 C 6.369714 5.772484 5.471308 5.080421 11.223603 19 C 5.583387 5.244795 4.673843 5.042181 11.453370 20 C 4.690080 4.166713 3.464494 4.533727 11.497230 21 C 5.776262 4.323716 3.754438 2.409987 9.955402 22 C 7.085751 5.389726 5.042054 1.300423 8.874953 23 C 9.194681 7.251691 7.177712 2.308152 7.766234 24 C 9.302228 7.562095 7.249998 1.377838 6.863456 25 C 10.629271 8.974491 8.577366 2.459842 5.388397 26 C 11.808567 10.035743 9.744039 3.742489 4.831460 27 C 13.042871 11.337615 10.979412 4.880765 3.508986 28 C 13.214212 11.682641 11.180501 5.072720 2.596002 29 C 12.182201 10.795952 10.189910 4.225587 3.509296 30 C 10.854238 9.421489 8.848567 2.839415 4.832775 31 C 14.575608 13.091298 12.553166 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170887 33 H 2.152953 3.226296 2.128882 7.333707 14.511336 34 H 5.897098 4.202778 4.476223 4.100122 11.196744 35 H 7.409071 6.856458 6.551582 5.490696 10.939714 36 H 6.017324 4.869775 4.028284 2.569641 9.721748 37 H 10.054444 8.029102 8.069650 3.351580 7.731202 38 H 11.850270 9.949179 9.792976 4.098182 5.634812 39 H 13.955202 12.178201 11.885020 5.846537 3.488493 40 H 12.501455 11.272607 10.566436 4.859355 3.489096 41 H 10.075230 8.793117 8.119311 2.464860 5.650918 42 H 3.931896 3.305288 2.070069 4.944816 12.131375 43 H 4.146458 2.795831 2.086341 5.124138 12.450985 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622724 1.516470 0.000000 15 C 4.633006 4.123485 2.682265 1.560293 0.000000 16 C 5.030226 5.058320 3.891177 2.586487 1.481837 17 C 5.725655 5.740969 4.981279 3.820164 2.454485 18 C 6.271902 5.857478 5.295030 4.365230 2.817962 19 C 5.713410 4.910282 4.480468 3.866199 2.422314 20 C 4.787923 3.853594 3.152907 2.665627 1.472106 21 C 5.473347 4.790333 2.596710 1.470019 1.577046 22 C 6.611663 6.176022 3.880865 2.616200 2.672097 23 C 8.507388 8.406299 6.081961 4.784122 4.869902 24 C 8.798352 8.378462 6.035652 4.829424 4.724495 25 C 10.197682 9.648480 7.314645 6.184703 5.966089 26 C 11.283478 10.872633 8.496829 7.330642 7.183713 27 C 12.575693 12.064524 9.701504 8.582110 8.362367 28 C 12.883260 12.165421 9.875673 8.846305 8.508244 29 C 11.955074 11.094493 8.888442 7.933232 7.519098 30 C 10.589726 9.789794 7.559242 6.561987 6.185625 31 C 14.282474 13.504301 11.238011 10.244409 9.870477 32 H 1.080344 3.137247 4.463871 4.874698 5.396117 33 H 3.152567 1.080367 2.872637 4.071180 4.444132 34 H 5.140148 5.498986 4.171109 2.766751 2.224459 35 H 7.335169 6.905249 6.325663 5.357364 3.799885 36 H 5.941481 4.880473 2.758628 2.181823 2.210454 37 H 9.280175 9.329312 7.023674 5.723076 5.842972 38 H 11.212146 10.988992 8.597706 7.384325 7.353524 39 H 13.429306 13.006048 10.618779 9.477093 9.300804 40 H 12.384478 11.373755 9.273038 8.416205 7.922945 41 H 9.912759 8.976130 6.844085 5.936548 5.481773 42 H 4.144965 2.665426 1.087058 2.177444 2.910830 43 H 3.901383 3.166770 1.093344 2.117368 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635819 3.734207 4.061916 3.636032 2.650332 22 C 3.089256 4.138372 4.658967 4.589437 3.875580 23 C 4.716445 5.575400 6.319420 6.622368 6.135457 24 C 4.823233 5.569160 6.005658 6.185537 5.771769 25 C 6.079799 6.651009 6.899504 7.103575 6.838604 26 C 7.148139 7.703271 8.065737 8.383487 8.141293 27 C 8.356127 8.808194 9.037596 9.355343 9.204770 28 C 8.637567 8.994326 8.998017 9.221589 9.153041 29 C 7.788381 8.122719 7.979195 8.084481 8.025685 30 C 6.477161 6.911389 6.863741 6.943180 6.785741 31 C 10.003798 10.288807 10.209246 10.437049 10.436845 32 H 5.549808 6.165030 6.837375 6.435384 5.622471 33 H 5.552828 6.155690 6.029557 4.912442 3.901328 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477960 4.390095 4.380190 3.704272 2.727366 37 H 5.537906 6.339861 7.173477 7.582886 7.140243 38 H 7.195862 7.822244 8.368314 8.753509 8.450791 39 H 9.216410 9.667392 9.968947 10.346905 10.199001 40 H 8.288000 8.536812 8.212797 8.232672 8.247334 41 H 5.933010 6.345932 6.148364 6.087854 5.927056 42 H 4.315277 5.254619 5.273159 4.257598 2.956527 43 H 4.670774 5.865168 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539724 1.475189 0.000000 26 C 6.100117 4.722890 3.020650 2.507199 1.401372 27 C 7.285091 5.974885 4.404463 3.778444 2.422091 28 C 7.450745 6.306169 5.207415 4.267473 2.792396 29 C 6.488818 5.518155 4.955104 3.765076 2.422232 30 C 5.126971 4.131835 3.774133 2.485890 1.400732 31 C 8.831633 7.726844 6.621233 5.705455 4.230390 32 H 6.299050 7.326561 9.052293 9.464428 10.893414 33 H 5.004859 6.456662 8.791255 8.601196 9.775387 34 H 2.959504 3.056488 4.259518 4.668585 6.013094 35 H 4.878553 5.282719 6.697732 6.297092 7.005722 36 H 1.085497 2.132420 4.487383 3.914009 4.948104 37 H 4.931588 3.482930 1.080121 2.212841 2.945399 38 H 6.296676 4.842534 2.719407 2.734981 2.162686 39 H 8.230257 6.869663 5.065785 4.654204 3.406304 40 H 6.950402 6.155812 5.898607 4.635086 3.406622 41 H 4.470053 3.733617 4.042132 2.677024 2.147235 42 H 2.751391 4.143560 6.477287 6.201091 7.347409 43 H 3.086806 4.116135 6.092355 6.138940 7.417118 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916721 13.236436 13.617323 12.743334 11.368021 33 H 11.057339 12.179732 12.161526 11.017341 9.768107 34 H 6.935234 8.214538 8.668384 7.962441 6.634572 35 H 8.116990 8.972707 8.855303 7.858335 6.870080 36 H 6.270247 7.334705 7.315589 6.227771 4.936409 37 H 2.909423 4.244469 5.283004 5.313741 4.315807 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611555 9.726706 9.747605 8.659239 7.390366 43 H 8.515290 9.731425 9.979218 9.069465 7.753372 31 32 33 34 35 31 C 0.000000 32 H 15.030019 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064657 5.530122 6.128889 0.000000 35 H 9.980325 7.868201 7.020508 4.186041 0.000000 36 H 8.634859 6.864891 4.859386 3.970495 5.126514 37 H 6.625229 9.746619 9.768514 4.953102 7.493781 38 H 4.586468 11.771439 11.271245 6.822146 8.480976 39 H 2.674091 14.050135 13.159964 8.994092 9.885200 40 H 2.674128 13.217751 11.199127 8.582387 8.028801 41 H 4.600057 10.739614 8.883745 6.241521 6.196489 42 H 11.056246 5.194190 2.568074 4.799455 6.245801 43 H 11.341547 4.809063 3.515604 4.756478 7.298736 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.621994 2.243481 0.000000 39 H 8.335035 4.695115 2.459676 0.000000 40 H 6.548291 6.336501 4.959113 4.301787 0.000000 41 H 4.130418 4.790735 4.296397 4.958221 2.482534 42 H 2.486072 7.483296 8.843388 10.695945 8.924222 43 H 3.240743 6.969154 8.548157 10.602414 9.506678 41 42 43 41 H 0.000000 42 H 6.570524 0.000000 43 H 7.122633 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276215 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474358382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000058 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 -0.000000289 -0.000000996 2 9 0.000000243 0.000001581 0.000000132 3 9 0.000000190 0.000001241 0.000000984 4 8 -0.000000061 0.000000917 -0.000000844 5 1 -0.000000028 0.000001304 -0.000001090 6 7 0.000000177 0.000002627 -0.000000141 7 7 0.000000170 0.000002115 -0.000000526 8 7 0.000000030 0.000001447 -0.000000245 9 7 -0.000000130 -0.000000646 0.000000169 10 7 -0.000000170 -0.000003839 0.000000729 11 6 0.000000063 0.000002526 -0.000000456 12 6 0.000000058 0.000002082 0.000000495 13 6 0.000000002 0.000000971 -0.000000179 14 6 0.000000234 0.000000949 -0.000000282 15 6 0.000000243 0.000000807 0.000000239 16 6 -0.000000104 0.000001019 -0.000000128 17 6 -0.000000056 0.000001644 0.000000163 18 6 0.000000303 0.000001232 0.000001022 19 6 -0.000000142 0.000001278 0.000001205 20 6 0.000000258 0.000001249 0.000000788 21 6 0.000000138 0.000000227 0.000000005 22 6 -0.000000120 -0.000000232 -0.000000285 23 6 -0.000000142 -0.000000863 -0.000001090 24 6 -0.000000033 -0.000001110 -0.000000527 25 6 -0.000000107 -0.000001676 -0.000000179 26 6 -0.000000236 -0.000002110 -0.000000490 27 6 -0.000000230 -0.000002756 -0.000000383 28 6 -0.000000109 -0.000002764 0.000000265 29 6 -0.000000069 -0.000002389 0.000000707 30 6 -0.000000040 -0.000001831 0.000000444 31 6 -0.000000227 -0.000003352 0.000000704 32 1 0.000000131 0.000002915 -0.000000853 33 1 0.000000216 0.000001957 0.000000646 34 1 0.000000020 0.000000920 -0.000000545 35 1 0.000000238 0.000001139 0.000001243 36 1 0.000000037 0.000000073 0.000000378 37 1 -0.000000155 -0.000000986 -0.000001344 38 1 -0.000000227 -0.000001991 -0.000001043 39 1 -0.000000266 -0.000002979 -0.000000606 40 1 -0.000000026 -0.000002499 0.000001208 41 1 -0.000000004 -0.000001537 0.000000781 42 1 0.000000066 0.000000837 0.000000348 43 1 -0.000000001 0.000000791 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000064 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 29 30 43 44 46 66 73 74 76 85 106 108 113 114 125 DE= 1.18D-11 DEPred=-1.34D-11 R=-8.81D-01 Trust test=-8.81D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00022 0.00179 0.00252 0.00362 0.00715 Eigenvalues --- 0.00980 0.01189 0.01440 0.01568 0.01660 Eigenvalues --- 0.01772 0.01852 0.01950 0.02005 0.02080 Eigenvalues --- 0.02096 0.02107 0.02133 0.02147 0.02174 Eigenvalues --- 0.02194 0.02206 0.02227 0.02260 0.02351 Eigenvalues --- 0.02441 0.02539 0.02563 0.02620 0.02701 Eigenvalues --- 0.03090 0.03453 0.04180 0.05337 0.05649 Eigenvalues --- 0.05900 0.06033 0.06692 0.06833 0.07525 Eigenvalues --- 0.08009 0.08255 0.08921 0.10786 0.11067 Eigenvalues --- 0.12809 0.13125 0.14456 0.14977 0.15642 Eigenvalues --- 0.15932 0.15978 0.16015 0.16022 0.16089 Eigenvalues --- 0.16170 0.17364 0.18523 0.20166 0.20693 Eigenvalues --- 0.21313 0.22031 0.22331 0.22816 0.23581 Eigenvalues --- 0.23921 0.24234 0.24516 0.24831 0.25010 Eigenvalues --- 0.25497 0.25979 0.27389 0.27556 0.28862 Eigenvalues --- 0.30047 0.30092 0.31657 0.32146 0.32960 Eigenvalues --- 0.33071 0.33471 0.34366 0.34828 0.34921 Eigenvalues --- 0.35050 0.35262 0.35318 0.35400 0.35434 Eigenvalues --- 0.35529 0.35561 0.35604 0.35888 0.35960 Eigenvalues --- 0.36230 0.36399 0.39413 0.40278 0.42297 Eigenvalues --- 0.42681 0.43728 0.45722 0.45914 0.46372 Eigenvalues --- 0.47127 0.47716 0.48614 0.49357 0.50405 Eigenvalues --- 0.50598 0.51908 0.52151 0.52788 0.54137 Eigenvalues --- 0.54516 0.55524 0.56917 0.59358 0.61765 Eigenvalues --- 0.63991 0.70008 1.29269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.55336107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30164 0.69836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 0.00000 -0.00000 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0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.043656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636869 5.304899 7.292617 2 9 0 -1.112319 7.928954 3.839606 3 9 0 3.889910 9.619465 3.879526 4 8 0 3.111897 5.625453 4.902897 5 1 0 3.255971 5.387752 3.965292 6 7 0 5.261667 7.451506 0.951921 7 7 0 4.353228 6.048879 2.459975 8 7 0 4.952817 7.085669 3.083774 9 7 0 2.052640 7.543063 8.479017 10 7 0 -0.385697 9.409298 15.450023 11 6 0 4.561681 6.314307 1.182959 12 6 0 5.485920 7.911087 2.171157 13 6 0 4.938232 7.172777 4.535985 14 6 0 3.537407 6.927706 5.062588 15 6 0 2.418962 8.006995 4.925730 16 6 0 1.062357 7.512980 4.591943 17 6 0 0.117060 8.365583 4.152970 18 6 0 0.347525 9.796711 4.257175 19 6 0 1.635700 10.182264 4.203025 20 6 0 2.660501 9.346056 4.363885 21 6 0 3.072417 7.578964 6.295715 22 6 0 2.291748 6.919477 7.363190 23 6 0 1.000743 5.525870 8.868900 24 6 0 1.320347 6.766163 9.350000 25 6 0 0.952473 7.318227 10.667602 26 6 0 0.308983 6.531131 11.632094 27 6 0 -0.038532 7.064116 12.863021 28 6 0 0.260178 8.402495 13.146023 29 6 0 0.906639 9.198297 12.194182 30 6 0 1.248457 8.654648 10.964964 31 6 0 -0.097606 8.960168 14.422275 32 1 0 4.195787 5.665610 0.400363 33 1 0 6.012037 8.815987 2.438643 34 1 0 0.832085 6.462174 4.716994 35 1 0 -0.482288 10.433366 4.558876 36 1 0 3.700059 8.372157 6.689690 37 1 0 0.433073 4.739005 9.343510 38 1 0 0.080543 5.490855 11.427643 39 1 0 -0.535950 6.451594 13.606386 40 1 0 1.135898 10.233598 12.420325 41 1 0 1.748658 9.261460 10.219770 42 1 0 5.324485 8.148074 4.821112 43 1 0 5.582439 6.391160 4.947656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134879 0.000000 3 F 5.944819 5.280313 0.000000 4 O 2.826522 4.927545 4.195798 0.000000 5 H 3.701277 5.055241 4.279793 0.977938 0.000000 6 N 7.612589 7.013870 3.892638 4.854502 4.166809 7 N 5.593437 5.942244 3.870254 2.772734 1.976623 8 N 5.646328 6.169951 2.860615 2.971603 2.557202 9 N 2.567058 5.629388 5.370505 4.193791 5.144617 10 N 9.353082 11.726942 12.336993 11.738506 12.701718 11 C 6.848456 6.469864 4.318197 4.051460 3.210103 12 C 6.916413 6.805938 2.895571 4.280480 3.815601 13 C 4.689028 6.137256 2.741569 2.421638 2.518334 14 C 3.349415 4.911021 2.961327 1.379283 1.911733 15 C 3.676295 3.695362 2.420391 2.480407 2.912638 16 C 3.535439 2.338431 3.597204 2.803580 3.117889 17 C 4.640581 1.341720 3.985146 4.127923 4.330758 18 C 5.572495 2.407077 3.566865 5.045602 5.289913 19 C 5.773585 3.572267 2.345816 4.840816 5.066473 20 C 5.094728 4.064138 1.349370 3.786446 4.022640 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002235 4.688281 2.898308 3.849886 23 C 1.714104 5.961010 7.070973 4.494004 5.399121 24 C 2.543286 6.134687 6.683567 4.928245 5.885723 25 C 3.989036 7.159461 7.746109 6.384389 7.345325 26 C 4.700849 8.043436 9.080922 7.345657 8.292883 27 C 6.077105 9.128142 10.132406 8.680929 9.635016 28 C 6.764077 9.418990 10.026162 9.153873 10.116782 29 C 6.302152 8.688288 8.843686 8.413752 9.367724 30 C 4.985761 7.541261 7.623095 7.028306 7.981111 31 C 8.197647 10.681101 11.290904 10.584886 11.548036 32 H 7.360797 6.717671 5.275519 4.631332 3.697185 33 H 7.418282 7.314777 2.687963 4.966172 4.656109 34 H 2.936120 2.588814 4.474386 2.435612 2.755842 35 H 6.185899 2.680740 4.498895 6.012698 6.307547 36 H 3.745444 5.610560 3.080397 3.329106 4.065247 37 H 2.444488 6.546524 8.100848 5.261268 6.108589 38 H 4.422123 8.058880 9.409079 7.195801 8.110528 39 H 6.774934 9.894685 11.146096 9.473121 10.414467 40 H 7.129968 9.164857 8.994831 9.036111 9.973191 41 H 4.922915 7.118093 6.701628 6.583928 7.509734 42 H 5.271669 6.514892 2.260439 3.356464 3.553950 43 H 4.716602 6.957900 3.798357 2.586869 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614692 6.142384 0.000000 10 N 15.681857 14.229939 13.668324 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414430 12 C 1.322135 2.198687 1.341038 7.191102 14.596191 13 C 3.609407 2.432117 1.454894 4.900127 12.347569 14 C 4.488321 2.865570 2.438041 3.775603 11.377515 15 C 4.917387 3.695341 3.265282 3.602121 10.981499 16 C 5.557675 4.185536 4.194384 4.011347 11.117139 17 C 6.127742 5.116489 5.115262 4.810166 11.356298 18 C 6.369731 5.772506 5.471319 5.080384 11.223527 19 C 5.583399 5.244812 4.673852 5.042155 11.453318 20 C 4.690083 4.166721 3.464498 4.533717 11.497208 21 C 5.776261 4.323718 3.754439 2.409987 9.955402 22 C 7.085750 5.389727 5.042054 1.300423 8.874953 23 C 9.194678 7.251690 7.177712 2.308151 7.766235 24 C 9.302227 7.562096 7.250000 1.377838 6.863456 25 C 10.629270 8.974492 8.577370 2.459842 5.388397 26 C 11.808567 10.035748 9.744048 3.742491 4.831460 27 C 13.042871 11.337619 10.979421 4.880767 3.508986 28 C 13.214211 11.682644 11.180507 5.072720 2.596002 29 C 12.182199 10.795952 10.189911 4.225585 3.509296 30 C 10.854236 9.421489 8.848566 2.839413 4.832775 31 C 14.575607 13.091300 12.553172 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170883 33 H 2.152953 3.226296 2.128883 7.333708 14.511341 34 H 5.897097 4.202784 4.476225 4.100109 11.196716 35 H 7.409090 6.856480 6.551593 5.490648 10.939613 36 H 6.017326 4.869778 4.028285 2.569645 9.721754 37 H 10.054440 8.029100 8.069648 3.351580 7.731204 38 H 11.850273 9.949186 9.792989 4.098185 5.634812 39 H 13.955202 12.178206 11.885032 5.846539 3.488493 40 H 12.501452 11.272606 10.566433 4.859353 3.489096 41 H 10.075226 8.793114 8.119306 2.464856 5.650918 42 H 3.931895 3.305288 2.070069 4.944823 12.131389 43 H 4.146460 2.795831 2.086341 5.124146 12.451005 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633009 4.123482 2.682264 1.560292 0.000000 16 C 5.030235 5.058321 3.891179 2.586489 1.481837 17 C 5.725675 5.740976 4.981283 3.820166 2.454485 18 C 6.271926 5.857487 5.295031 4.365229 2.817961 19 C 5.713428 4.910288 4.480468 3.866198 2.422313 20 C 4.787931 3.853594 3.152906 2.665627 1.472106 21 C 5.473349 4.790332 2.596710 1.470019 1.577046 22 C 6.611663 6.176021 3.880866 2.616200 2.672095 23 C 8.507386 8.406297 6.081963 4.784122 4.869899 24 C 8.798351 8.378462 6.035657 4.829425 4.724487 25 C 10.197681 9.648482 7.314653 6.184705 5.966078 26 C 11.283478 10.872639 8.496847 7.330648 7.183697 27 C 12.575692 12.064530 9.701520 8.582115 8.362349 28 C 12.883258 12.165424 9.875684 8.846307 8.508230 29 C 11.955073 11.094492 8.888444 7.933231 7.519090 30 C 10.589725 9.789791 7.559242 6.561986 6.185619 31 C 14.282473 13.504304 11.238023 10.244411 9.870462 32 H 1.080344 3.137247 4.463871 4.874699 5.396122 33 H 3.152567 1.080367 2.872637 4.071177 4.444126 34 H 5.140152 5.498983 4.171110 2.766753 2.224459 35 H 7.335195 6.905259 6.325662 5.357361 3.799883 36 H 5.941484 4.880474 2.758628 2.181824 2.210454 37 H 9.280172 9.329310 7.023674 5.723076 5.842970 38 H 11.212147 10.989002 8.597729 7.384333 7.353505 39 H 13.429305 13.006056 10.618801 9.477099 9.300783 40 H 12.384476 11.373750 9.273035 8.416202 7.922940 41 H 9.912757 8.976124 6.844076 5.936544 5.481774 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901384 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636025 2.650332 22 C 3.089249 4.138358 4.658950 4.589425 3.875577 23 C 4.716435 5.575380 6.319398 6.622354 6.135453 24 C 4.823214 5.569126 6.005620 6.185511 5.771759 25 C 6.079772 6.650963 6.899451 7.103539 6.838589 26 C 7.148098 7.703203 8.065663 8.383437 8.141272 27 C 8.356085 8.808122 9.037517 9.355289 9.204746 28 C 8.637534 8.994267 8.997949 9.221542 9.153022 29 C 7.788361 8.122680 7.979147 8.084448 8.025672 30 C 6.477146 6.911359 6.863703 6.943154 6.785732 31 C 10.003764 10.288744 10.209173 10.436999 10.436824 32 H 5.549820 6.165056 6.837405 6.435405 5.622480 33 H 5.552825 6.155691 6.029558 4.912441 3.901323 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704263 2.727367 37 H 5.537899 6.339846 7.173459 7.582874 7.140240 38 H 7.195814 7.822165 8.368231 8.753453 8.450766 39 H 9.216361 9.667309 9.968856 10.346844 10.198973 40 H 8.287987 8.536784 8.212760 8.232646 8.247326 41 H 5.933011 6.345925 6.148350 6.087845 5.927057 42 H 4.315276 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100119 4.722892 3.020649 2.507199 1.401372 27 C 7.285093 5.974886 4.404463 3.778445 2.422091 28 C 7.450745 6.306169 5.207416 4.267473 2.792396 29 C 6.488817 5.518154 4.955106 3.765077 2.422232 30 C 5.126969 4.131833 3.774135 2.485890 1.400732 31 C 8.831633 7.726844 6.621234 5.705456 4.230391 32 H 6.299052 7.326562 9.052290 9.464426 10.893412 33 H 5.004857 6.456660 8.791254 8.601197 9.775389 34 H 2.959505 3.056484 4.259511 4.668571 6.013074 35 H 4.878540 5.282696 6.697702 6.297042 7.005653 36 H 1.085497 2.132421 4.487384 3.914012 4.948109 37 H 4.931588 3.482930 1.080121 2.212841 2.945400 38 H 6.296682 4.842537 2.719405 2.734982 2.162687 39 H 8.230260 6.869664 5.065783 4.654204 3.406304 40 H 6.950398 6.155811 5.898609 4.635086 3.406622 41 H 4.470048 3.733614 4.042135 2.677023 2.147235 42 H 2.751391 4.143562 6.477290 6.201098 7.347420 43 H 3.086804 4.116136 6.092358 6.138949 7.417131 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916717 13.236431 13.617319 12.743333 11.368020 33 H 11.057347 12.179741 12.161530 11.017340 9.768105 34 H 6.935200 8.214503 8.668359 7.962428 6.634563 35 H 8.116894 8.972603 8.855212 7.858270 6.870028 36 H 6.270257 7.334715 7.315595 6.227771 4.936407 37 H 2.909420 4.244467 5.283006 5.313744 4.315810 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611575 9.726727 9.747618 8.659243 7.390368 43 H 8.515318 9.731454 9.979236 9.069469 7.753372 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064630 5.530127 6.128884 0.000000 35 H 9.980228 7.868234 7.020509 4.186041 0.000000 36 H 8.634865 6.864894 4.859385 3.970496 5.126497 37 H 6.625231 9.746615 9.768511 4.953098 7.493755 38 H 4.586468 11.771435 11.271258 6.822103 8.480870 39 H 2.674091 14.050130 13.159976 8.994050 9.885082 40 H 2.674128 13.217750 11.199122 8.582380 8.028750 41 H 4.600057 10.739614 8.883736 6.241526 6.196467 42 H 11.056261 5.194190 2.568072 4.799454 6.245794 43 H 11.341567 4.809064 3.515606 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.622009 2.243472 0.000000 39 H 8.335048 4.695112 2.459675 0.000000 40 H 6.548287 6.336506 4.959113 4.301787 0.000000 41 H 4.130410 4.790740 4.296397 4.958221 2.482534 42 H 2.486073 7.483298 8.843416 10.695970 8.924220 43 H 3.240739 6.969156 8.548196 10.602450 9.506674 41 42 43 41 H 0.000000 42 H 6.570515 0.000000 43 H 7.122618 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482849077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000047 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3278 2681. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 -0.000000204 -0.000001123 2 9 0.000000117 0.000001569 0.000000068 3 9 0.000000169 0.000001338 0.000000955 4 8 -0.000000014 0.000000879 -0.000000889 5 1 0.000000020 0.000001348 -0.000000930 6 7 0.000000222 0.000002711 0.000000036 7 7 0.000000026 0.000001917 -0.000000660 8 7 0.000000147 0.000001671 -0.000000128 9 7 -0.000000073 -0.000000746 0.000000061 10 7 -0.000000174 -0.000003815 0.000000802 11 6 0.000000149 0.000002563 -0.000000452 12 6 0.000000111 0.000002035 0.000000112 13 6 0.000000083 0.000001004 -0.000000154 14 6 -0.000000032 0.000000672 -0.000000282 15 6 0.000000026 0.000000983 0.000000184 16 6 0.000000098 0.000001122 -0.000000068 17 6 0.000000073 0.000001211 0.000000321 18 6 0.000000148 0.000001338 0.000000925 19 6 0.000000306 0.000001312 0.000001161 20 6 0.000000088 0.000001140 0.000000908 21 6 0.000000009 0.000000278 0.000000007 22 6 -0.000000059 -0.000000243 -0.000000282 23 6 -0.000000092 -0.000000792 -0.000000994 24 6 -0.000000111 -0.000001043 -0.000000362 25 6 -0.000000121 -0.000001691 -0.000000195 26 6 -0.000000122 -0.000002074 -0.000000608 27 6 -0.000000200 -0.000002724 -0.000000294 28 6 -0.000000147 -0.000002788 0.000000320 29 6 -0.000000069 -0.000002361 0.000000623 30 6 -0.000000106 -0.000001896 0.000000457 31 6 -0.000000195 -0.000003406 0.000000598 32 1 0.000000114 0.000002922 -0.000000820 33 1 0.000000173 0.000001877 0.000000681 34 1 0.000000024 0.000001102 -0.000000566 35 1 0.000000146 0.000001191 0.000001245 36 1 0.000000051 0.000000048 0.000000435 37 1 -0.000000176 -0.000001054 -0.000001365 38 1 -0.000000202 -0.000001997 -0.000001016 39 1 -0.000000229 -0.000002981 -0.000000583 40 1 -0.000000072 -0.000002497 0.000001202 41 1 -0.000000047 -0.000001515 0.000000761 42 1 0.000000085 0.000000837 0.000000366 43 1 -0.000000007 0.000000758 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000033 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 29 30 43 44 46 66 73 74 76 85 106 108 113 114 126 DE= -2.91D-11 DEPred=-3.04D-11 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00192 0.00215 0.00335 0.00756 Eigenvalues --- 0.00862 0.01135 0.01497 0.01583 0.01690 Eigenvalues --- 0.01770 0.01857 0.01919 0.02014 0.02075 Eigenvalues --- 0.02091 0.02093 0.02145 0.02164 0.02174 Eigenvalues --- 0.02195 0.02206 0.02224 0.02275 0.02350 Eigenvalues --- 0.02495 0.02532 0.02571 0.02618 0.02728 Eigenvalues --- 0.03013 0.03445 0.04190 0.05254 0.05659 Eigenvalues --- 0.05839 0.05989 0.06683 0.06832 0.07547 Eigenvalues --- 0.07777 0.08099 0.09041 0.10309 0.11695 Eigenvalues --- 0.12877 0.13350 0.14454 0.14968 0.15578 Eigenvalues --- 0.15899 0.15970 0.16010 0.16021 0.16087 Eigenvalues --- 0.16136 0.17198 0.18584 0.20059 0.20605 Eigenvalues --- 0.21700 0.21963 0.22608 0.22940 0.23553 Eigenvalues --- 0.23877 0.24234 0.24340 0.24576 0.24913 Eigenvalues --- 0.25841 0.26277 0.27504 0.28449 0.28981 Eigenvalues --- 0.29549 0.30367 0.30749 0.31911 0.32775 Eigenvalues --- 0.33128 0.33935 0.34264 0.34650 0.34962 Eigenvalues --- 0.34983 0.35269 0.35340 0.35411 0.35467 Eigenvalues --- 0.35507 0.35534 0.35629 0.35867 0.35977 Eigenvalues --- 0.36214 0.36928 0.39469 0.40382 0.42286 Eigenvalues --- 0.42666 0.44304 0.45452 0.45553 0.45959 Eigenvalues --- 0.46588 0.47547 0.48253 0.49030 0.50104 Eigenvalues --- 0.50345 0.51510 0.52054 0.52352 0.53825 Eigenvalues --- 0.54498 0.55565 0.56671 0.59417 0.61587 Eigenvalues --- 0.64060 0.69803 1.29758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.73146481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63733 0.36267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00000 0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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=-5.948907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636856 5.304904 7.292613 2 9 0 -1.112318 7.928961 3.839597 3 9 0 3.889912 9.619465 3.879525 4 8 0 3.111892 5.625455 4.902896 5 1 0 3.255969 5.387752 3.965292 6 7 0 5.261673 7.451501 0.951924 7 7 0 4.353232 6.048875 2.459978 8 7 0 4.952819 7.085666 3.083777 9 7 0 2.052637 7.543064 8.479017 10 7 0 -0.385689 9.409291 15.450029 11 6 0 4.561688 6.314301 1.182962 12 6 0 5.485923 7.911083 2.171160 13 6 0 4.938230 7.172775 4.535988 14 6 0 3.537403 6.927707 5.062588 15 6 0 2.418961 8.006997 4.925728 16 6 0 1.062355 7.512984 4.591939 17 6 0 0.117060 8.365588 4.152963 18 6 0 0.347527 9.796716 4.257168 19 6 0 1.635703 10.182268 4.203021 20 6 0 2.660503 9.346058 4.363883 21 6 0 3.072413 7.578966 6.295714 22 6 0 2.291742 6.919480 7.363189 23 6 0 1.000733 5.525874 8.868897 24 6 0 1.320342 6.766165 9.349999 25 6 0 0.952472 7.318227 10.667603 26 6 0 0.308998 6.531125 11.632100 27 6 0 -0.038515 7.064108 12.863029 28 6 0 0.260182 8.402492 13.146026 29 6 0 0.906628 9.198300 12.194179 30 6 0 1.248443 8.654652 10.964960 31 6 0 -0.097600 8.960163 14.422280 32 1 0 4.195795 5.665603 0.400366 33 1 0 6.012040 8.815984 2.438646 34 1 0 0.832081 6.462179 4.716989 35 1 0 -0.482285 10.433373 4.558867 36 1 0 3.700055 8.372158 6.689690 37 1 0 0.433059 4.739012 9.343506 38 1 0 0.080569 5.490846 11.427654 39 1 0 -0.535920 6.451582 13.606399 40 1 0 1.135877 10.233603 12.420320 41 1 0 1.748633 9.261468 10.219762 42 1 0 5.324484 8.148072 4.821115 43 1 0 5.582435 6.391157 4.947661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134876 0.000000 3 F 5.944818 5.280313 0.000000 4 O 2.826522 4.927545 4.195798 0.000000 5 H 3.701277 5.055243 4.279793 0.977938 0.000000 6 N 7.612589 7.013872 3.892640 4.854502 4.166809 7 N 5.593438 5.942248 3.870256 2.772735 1.976623 8 N 5.646328 6.169952 2.860615 2.971603 2.557202 9 N 2.567059 5.629394 5.370507 4.193791 5.144617 10 N 9.353081 11.726956 12.336997 11.738505 12.701718 11 C 6.848457 6.469868 4.318199 4.051460 3.210102 12 C 6.916413 6.805939 2.895571 4.280479 3.815600 13 C 4.689029 6.137256 2.741569 2.421638 2.518333 14 C 3.349415 4.911021 2.961327 1.379283 1.911733 15 C 3.676294 3.695362 2.420391 2.480407 2.912639 16 C 3.535436 2.338431 3.597203 2.803580 3.117890 17 C 4.640579 1.341720 3.985146 4.127923 4.330759 18 C 5.572492 2.407077 3.566865 5.045602 5.289914 19 C 5.773583 3.572267 2.345816 4.840816 5.066474 20 C 5.094727 4.064138 1.349371 3.786446 4.022641 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002237 4.688281 2.898307 3.849886 23 C 1.714104 5.961012 7.070974 4.494004 5.399121 24 C 2.543286 6.134693 6.683569 4.928244 5.885723 25 C 3.989036 7.159470 7.746112 6.384388 7.345325 26 C 4.700849 8.043456 9.080926 7.345655 8.292882 27 C 6.077105 9.128162 10.132410 8.680927 9.635015 28 C 6.764076 9.419002 10.026166 9.153872 10.116782 29 C 6.302152 8.688291 8.843690 8.413752 9.367725 30 C 4.985761 7.541261 7.623097 7.028307 7.981112 31 C 8.197647 10.681115 11.290909 10.584885 11.548037 32 H 7.360797 6.717676 5.275522 4.631332 3.697184 33 H 7.418282 7.314776 2.687962 4.966171 4.656108 34 H 2.936118 2.588814 4.474386 2.435612 2.755844 35 H 6.185897 2.680740 4.498896 6.012698 6.307548 36 H 3.745444 5.610560 3.080397 3.329106 4.065247 37 H 2.444489 6.546525 8.100848 5.261268 6.108590 38 H 4.422123 8.058907 9.409082 7.195797 8.110526 39 H 6.774934 9.894711 11.146100 9.473119 10.414466 40 H 7.129968 9.164854 8.994835 9.036112 9.973192 41 H 4.922915 7.118084 6.701630 6.583929 7.509735 42 H 5.271670 6.514892 2.260439 3.356464 3.553949 43 H 4.716603 6.957900 3.798357 2.586869 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142384 0.000000 10 N 15.681859 14.229940 13.668324 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414432 12 C 1.322135 2.198687 1.341038 7.191102 14.596192 13 C 3.609407 2.432116 1.454894 4.900126 12.347567 14 C 4.488321 2.865571 2.438041 3.775603 11.377515 15 C 4.917389 3.695344 3.265283 3.602123 10.981503 16 C 5.557676 4.185539 4.194385 4.011351 11.117146 17 C 6.127744 5.116493 5.115264 4.810171 11.356310 18 C 6.369734 5.772510 5.471321 5.080389 11.223540 19 C 5.583402 5.244815 4.673853 5.042159 11.453328 20 C 4.690085 4.166725 3.464500 4.533720 11.497214 21 C 5.776262 4.323719 3.754439 2.409988 9.955402 22 C 7.085750 5.389728 5.042055 1.300423 8.874953 23 C 9.194678 7.251691 7.177712 2.308151 7.766234 24 C 9.302227 7.562097 7.250000 1.377838 6.863456 25 C 10.629271 8.974493 8.577370 2.459842 5.388397 26 C 11.808567 10.035747 9.744045 3.742490 4.831461 27 C 13.042871 11.337619 10.979419 4.880766 3.508986 28 C 13.214213 11.682644 11.180506 5.072720 2.596002 29 C 12.182202 10.795954 10.189912 4.225586 3.509296 30 C 10.854238 9.421491 8.848568 2.839414 4.832775 31 C 14.575609 13.091301 12.553172 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170886 33 H 2.152953 3.226296 2.128883 7.333708 14.511341 34 H 5.897097 4.202787 4.476226 4.100112 11.196722 35 H 7.409093 6.856484 6.551594 5.490654 10.939629 36 H 6.017327 4.869779 4.028286 2.569644 9.721753 37 H 10.054440 8.029100 8.069648 3.351579 7.731202 38 H 11.850271 9.949183 9.792985 4.098184 5.634813 39 H 13.955202 12.178205 11.885028 5.846538 3.488493 40 H 12.501456 11.272609 10.566437 4.859354 3.489096 41 H 10.075229 8.793118 8.119310 2.464857 5.650918 42 H 3.931895 3.305288 2.070069 4.944822 12.131387 43 H 4.146460 2.795829 2.086341 5.124143 12.450999 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633012 4.123482 2.682264 1.560292 0.000000 16 C 5.030238 5.058321 3.891179 2.586489 1.481838 17 C 5.725679 5.740976 4.981284 3.820166 2.454485 18 C 6.271931 5.857488 5.295031 4.365229 2.817961 19 C 5.713432 4.910289 4.480468 3.866198 2.422313 20 C 4.787934 3.853594 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596710 1.470019 1.577046 22 C 6.611664 6.176021 3.880866 2.616200 2.672095 23 C 8.507386 8.406297 6.081962 4.784122 4.869900 24 C 8.798352 8.378462 6.035656 4.829425 4.724489 25 C 10.197682 9.648482 7.314651 6.184704 5.966081 26 C 11.283478 10.872637 8.496841 7.330646 7.183702 27 C 12.575692 12.064528 9.701516 8.582114 8.362354 28 C 12.883260 12.165424 9.875682 8.846307 8.508234 29 C 11.955075 11.094494 8.888445 7.933232 7.519092 30 C 10.589727 9.789793 7.559244 6.561987 6.185620 31 C 14.282475 13.504305 11.238021 10.244412 9.870467 32 H 1.080344 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071177 4.444125 34 H 5.140154 5.498983 4.171110 2.766753 2.224460 35 H 7.335200 6.905259 6.325662 5.357361 3.799883 36 H 5.941485 4.880475 2.758628 2.181824 2.210454 37 H 9.280172 9.329310 7.023674 5.723076 5.842970 38 H 11.212146 10.988998 8.597721 7.384330 7.353511 39 H 13.429305 13.006054 10.618794 9.477097 9.300790 40 H 12.384479 11.373754 9.273038 8.416205 7.922941 41 H 9.912760 8.976128 6.844081 5.936546 5.481773 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636025 2.650332 22 C 3.089250 4.138359 4.658951 4.589426 3.875578 23 C 4.716436 5.575382 6.319399 6.622355 6.135454 24 C 4.823218 5.569131 6.005625 6.185515 5.771762 25 C 6.079778 6.650971 6.899459 7.103545 6.838593 26 C 7.148109 7.703219 8.065680 8.383448 8.141278 27 C 8.356096 8.808138 9.037534 9.355301 9.204753 28 C 8.637541 8.994277 8.997960 9.221551 9.153027 29 C 7.788363 8.122683 7.979151 8.084452 8.025675 30 C 6.477147 6.911359 6.863704 6.943155 6.785733 31 C 10.003771 10.288755 10.209186 10.437009 10.436829 32 H 5.549824 6.165061 6.837411 6.435411 5.622485 33 H 5.552824 6.155690 6.029557 4.912440 3.901322 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704264 2.727367 37 H 5.537899 6.339846 7.173460 7.582874 7.140240 38 H 7.195828 7.822186 8.368252 8.753468 8.450774 39 H 9.216374 9.667329 9.968877 10.346859 10.198981 40 H 8.287987 8.536782 8.212759 8.232646 8.247327 41 H 5.933006 6.345918 6.148342 6.087840 5.927055 42 H 4.315276 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475189 0.000000 26 C 6.100118 4.722891 3.020649 2.507199 1.401372 27 C 7.285092 5.974885 4.404462 3.778445 2.422091 28 C 7.450745 6.306169 5.207415 4.267473 2.792396 29 C 6.488818 5.518155 4.955105 3.765076 2.422232 30 C 5.126970 4.131834 3.774134 2.485890 1.400732 31 C 8.831634 7.726844 6.621234 5.705456 4.230391 32 H 6.299054 7.326563 9.052290 9.464428 10.893414 33 H 5.004857 6.456660 8.791254 8.601196 9.775389 34 H 2.959505 3.056486 4.259513 4.668574 6.013079 35 H 4.878540 5.282697 6.697704 6.297048 7.005663 36 H 1.085497 2.132421 4.487383 3.914011 4.948108 37 H 4.931588 3.482930 1.080121 2.212841 2.945399 38 H 6.296680 4.842536 2.719405 2.734982 2.162686 39 H 8.230259 6.869663 5.065784 4.654204 3.406304 40 H 6.950400 6.155811 5.898608 4.635086 3.406622 41 H 4.470051 3.733615 4.042134 2.677023 2.147235 42 H 2.751391 4.143562 6.477290 6.201097 7.347418 43 H 3.086803 4.116135 6.092356 6.138945 7.417126 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916718 13.236433 13.617322 12.743335 11.368023 33 H 11.057344 12.179738 12.161530 11.017342 9.768107 34 H 6.935210 8.214513 8.668365 7.962430 6.634564 35 H 8.116913 8.972623 8.855226 7.858274 6.870029 36 H 6.270254 7.334712 7.315594 6.227772 4.936409 37 H 2.909420 4.244467 5.283004 5.313742 4.315808 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611570 9.726721 9.747616 8.659244 7.390370 43 H 8.515308 9.731444 9.979230 9.069469 7.753373 31 32 33 34 35 31 C 0.000000 32 H 15.030018 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064637 5.530130 6.128883 0.000000 35 H 9.980243 7.868240 7.020508 4.186041 0.000000 36 H 8.634864 6.864896 4.859386 3.970496 5.126498 37 H 6.625229 9.746615 9.768511 4.953099 7.493756 38 H 4.586468 11.771436 11.271253 6.822117 8.480896 39 H 2.674091 14.050132 13.159973 8.994062 9.885108 40 H 2.674128 13.217754 11.199126 8.582380 8.028748 41 H 4.600057 10.739617 8.883741 6.241522 6.196457 42 H 11.056259 5.194190 2.568073 4.799454 6.245794 43 H 11.341561 4.809063 3.515607 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622004 2.243474 0.000000 39 H 8.335044 4.695112 2.459675 0.000000 40 H 6.548290 6.336503 4.959113 4.301788 0.000000 41 H 4.130414 4.790738 4.296397 4.958221 2.482534 42 H 2.486073 7.483298 8.843407 10.695963 8.924224 43 H 3.240739 6.969155 8.548181 10.602437 9.506677 41 42 43 41 H 0.000000 42 H 6.570521 0.000000 43 H 7.122624 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276222 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479919506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000018 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3256 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3102 1082. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000067 -0.000000112 -0.000001059 2 9 0.000000047 0.000001534 0.000000057 3 9 0.000000116 0.000001348 0.000001006 4 8 -0.000000002 0.000000905 -0.000000888 5 1 -0.000000006 0.000001312 -0.000000966 6 7 0.000000132 0.000002638 0.000000021 7 7 0.000000073 0.000001943 -0.000000646 8 7 0.000000098 0.000001657 -0.000000138 9 7 -0.000000051 -0.000000709 -0.000000112 10 7 -0.000000200 -0.000003815 0.000000788 11 6 0.000000135 0.000002591 -0.000000531 12 6 0.000000173 0.000002028 0.000000215 13 6 0.000000039 0.000000993 -0.000000080 14 6 0.000000005 0.000000763 -0.000000250 15 6 0.000000023 0.000000966 0.000000167 16 6 0.000000107 0.000001122 -0.000000069 17 6 0.000000190 0.000001315 0.000000329 18 6 0.000000109 0.000001272 0.000000965 19 6 0.000000270 0.000001354 0.000001182 20 6 0.000000156 0.000001053 0.000000812 21 6 -0.000000002 0.000000241 0.000000040 22 6 -0.000000002 -0.000000236 -0.000000327 23 6 -0.000000131 -0.000000891 -0.000000988 24 6 -0.000000120 -0.000001091 -0.000000378 25 6 -0.000000110 -0.000001674 -0.000000157 26 6 -0.000000217 -0.000002111 -0.000000514 27 6 -0.000000200 -0.000002516 -0.000000265 28 6 -0.000000170 -0.000002775 0.000000376 29 6 -0.000000134 -0.000002456 0.000000829 30 6 -0.000000053 -0.000001821 0.000000495 31 6 -0.000000094 -0.000003493 0.000000366 32 1 0.000000109 0.000002935 -0.000000819 33 1 0.000000175 0.000001908 0.000000684 34 1 0.000000020 0.000001106 -0.000000569 35 1 0.000000173 0.000001201 0.000001243 36 1 0.000000027 0.000000026 0.000000406 37 1 -0.000000191 -0.000001076 -0.000001362 38 1 -0.000000240 -0.000002011 -0.000001049 39 1 -0.000000260 -0.000002973 -0.000000641 40 1 -0.000000034 -0.000002533 0.000001182 41 1 0.000000002 -0.000001515 0.000000757 42 1 0.000000081 0.000000832 0.000000346 43 1 0.000000024 0.000000764 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001117 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 0.000000040 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 29 30 43 44 46 66 73 74 76 85 106 108 113 114 127 DE= -5.46D-12 DEPred=-5.95D-12 R= 9.17D-01 Trust test= 9.17D-01 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00025 0.00121 0.00223 0.00340 0.00629 Eigenvalues --- 0.00825 0.01099 0.01409 0.01561 0.01606 Eigenvalues --- 0.01754 0.01841 0.01930 0.01983 0.02081 Eigenvalues --- 0.02093 0.02111 0.02118 0.02149 0.02173 Eigenvalues --- 0.02189 0.02206 0.02224 0.02273 0.02327 Eigenvalues --- 0.02392 0.02532 0.02565 0.02637 0.02691 Eigenvalues --- 0.02966 0.03471 0.04230 0.05321 0.05656 Eigenvalues --- 0.05853 0.06055 0.06675 0.06838 0.07475 Eigenvalues --- 0.07703 0.08158 0.08883 0.10490 0.11261 Eigenvalues --- 0.12934 0.13162 0.14452 0.14979 0.15414 Eigenvalues --- 0.15943 0.15959 0.16012 0.16026 0.16091 Eigenvalues --- 0.16140 0.17110 0.18486 0.20082 0.20563 Eigenvalues --- 0.21412 0.22064 0.22392 0.22835 0.23607 Eigenvalues --- 0.23909 0.24192 0.24515 0.24813 0.24964 Eigenvalues --- 0.25543 0.25962 0.27356 0.27672 0.28405 Eigenvalues --- 0.29939 0.30247 0.31378 0.32239 0.32754 Eigenvalues --- 0.33157 0.33670 0.34405 0.34711 0.34884 Eigenvalues --- 0.35006 0.35260 0.35309 0.35407 0.35448 Eigenvalues --- 0.35489 0.35543 0.35585 0.35890 0.35961 Eigenvalues --- 0.36221 0.36693 0.39090 0.40054 0.41920 Eigenvalues --- 0.42467 0.42673 0.45620 0.45895 0.46203 Eigenvalues --- 0.46999 0.47628 0.48700 0.48818 0.50323 Eigenvalues --- 0.50925 0.51859 0.51935 0.52786 0.53955 Eigenvalues --- 0.54366 0.55594 0.56870 0.59367 0.61899 Eigenvalues --- 0.63939 0.69631 1.29256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.91673617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37033 0.62967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 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0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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=-6.517396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636867 5.304899 7.292617 2 9 0 -1.112318 7.928958 3.839605 3 9 0 3.889912 9.619464 3.879527 4 8 0 3.111895 5.625454 4.902896 5 1 0 3.255970 5.387752 3.965292 6 7 0 5.261667 7.451505 0.951921 7 7 0 4.353227 6.048879 2.459975 8 7 0 4.952817 7.085668 3.083774 9 7 0 2.052640 7.543063 8.479017 10 7 0 -0.385699 9.409297 15.450023 11 6 0 4.561681 6.314306 1.182959 12 6 0 5.485921 7.911085 2.171157 13 6 0 4.938231 7.172775 4.535985 14 6 0 3.537406 6.927706 5.062588 15 6 0 2.418962 8.006996 4.925730 16 6 0 1.062357 7.512982 4.591944 17 6 0 0.117061 8.365586 4.152969 18 6 0 0.347527 9.796714 4.257172 19 6 0 1.635703 10.182266 4.203024 20 6 0 2.660503 9.346057 4.363885 21 6 0 3.072417 7.578964 6.295715 22 6 0 2.291747 6.919477 7.363190 23 6 0 1.000742 5.525870 8.868900 24 6 0 1.320347 6.766163 9.350000 25 6 0 0.952474 7.318227 10.667603 26 6 0 0.308990 6.531128 11.632096 27 6 0 -0.038526 7.064113 12.863024 28 6 0 0.260178 8.402494 13.146023 29 6 0 0.906632 9.198299 12.194180 30 6 0 1.248451 8.654650 10.964962 31 6 0 -0.097608 8.960167 14.422275 32 1 0 4.195786 5.665610 0.400363 33 1 0 6.012038 8.815985 2.438644 34 1 0 0.832083 6.462177 4.716995 35 1 0 -0.482285 10.433370 4.558872 36 1 0 3.700059 8.372156 6.689690 37 1 0 0.433072 4.739006 9.343511 38 1 0 0.080555 5.490851 11.427648 39 1 0 -0.535939 6.451589 13.606391 40 1 0 1.135886 10.233601 12.420321 41 1 0 1.748647 9.261463 10.219766 42 1 0 5.324486 8.148072 4.821113 43 1 0 5.582437 6.391156 4.947656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134881 0.000000 3 F 5.944819 5.280314 0.000000 4 O 2.826522 4.927545 4.195798 0.000000 5 H 3.701277 5.055242 4.279793 0.977938 0.000000 6 N 7.612589 7.013870 3.892639 4.854502 4.166810 7 N 5.593438 5.942244 3.870255 2.772735 1.976623 8 N 5.646328 6.169951 2.860615 2.971603 2.557202 9 N 2.567059 5.629389 5.370505 4.193791 5.144617 10 N 9.353081 11.726943 12.336993 11.738506 12.701718 11 C 6.848457 6.469864 4.318197 4.051460 3.210103 12 C 6.916413 6.805938 2.895571 4.280480 3.815601 13 C 4.689028 6.137256 2.741569 2.421638 2.518333 14 C 3.349415 4.911021 2.961327 1.379283 1.911733 15 C 3.676296 3.695362 2.420390 2.480407 2.912639 16 C 3.535439 2.338431 3.597204 2.803580 3.117890 17 C 4.640582 1.341720 3.985146 4.127923 4.330758 18 C 5.572497 2.407077 3.566865 5.045602 5.289913 19 C 5.773586 3.572267 2.345816 4.840816 5.066473 20 C 5.094728 4.064138 1.349371 3.786446 4.022641 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002236 4.688280 2.898307 3.849886 23 C 1.714104 5.961012 7.070973 4.494004 5.399121 24 C 2.543286 6.134689 6.683567 4.928245 5.885723 25 C 3.989036 7.159463 7.746109 6.384389 7.345325 26 C 4.700849 8.043442 9.080923 7.345656 8.292882 27 C 6.077105 9.128147 10.132406 8.680929 9.635016 28 C 6.764077 9.418991 10.026162 9.153873 10.116782 29 C 6.302152 8.688285 8.843686 8.413752 9.367724 30 C 4.985761 7.541258 7.623095 7.028307 7.981111 31 C 8.197647 10.681102 11.290905 10.584885 11.548036 32 H 7.360798 6.717671 5.275519 4.631332 3.697185 33 H 7.418282 7.314777 2.687963 4.966172 4.656109 34 H 2.936120 2.588814 4.474386 2.435612 2.755843 35 H 6.185902 2.680740 4.498895 6.012698 6.307547 36 H 3.745444 5.610560 3.080396 3.329106 4.065247 37 H 2.444488 6.546526 8.100848 5.261268 6.108589 38 H 4.422123 8.058890 9.409080 7.195799 8.110528 39 H 6.774934 9.894693 11.146097 9.473120 10.414467 40 H 7.129968 9.164851 8.994831 9.036112 9.973191 41 H 4.922915 7.118086 6.701627 6.583928 7.509734 42 H 5.271669 6.514892 2.260439 3.356464 3.553949 43 H 4.716601 6.957899 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142384 0.000000 10 N 15.681857 14.229939 13.668325 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414430 12 C 1.322135 2.198687 1.341038 7.191102 14.596192 13 C 3.609407 2.432117 1.454894 4.900127 12.347570 14 C 4.488321 2.865571 2.438041 3.775604 11.377515 15 C 4.917388 3.695342 3.265282 3.602121 10.981499 16 C 5.557675 4.185537 4.194384 4.011347 11.117138 17 C 6.127742 5.116489 5.115262 4.810167 11.356299 18 C 6.369730 5.772505 5.471319 5.080387 11.223530 19 C 5.583398 5.244811 4.673852 5.042158 11.453320 20 C 4.690083 4.166722 3.464498 4.533718 11.497208 21 C 5.776262 4.323718 3.754439 2.409988 9.955402 22 C 7.085750 5.389727 5.042055 1.300423 8.874953 23 C 9.194679 7.251690 7.177712 2.308151 7.766234 24 C 9.302227 7.562096 7.250001 1.377838 6.863456 25 C 10.629270 8.974493 8.577371 2.459842 5.388397 26 C 11.808567 10.035748 9.744047 3.742491 4.831461 27 C 13.042871 11.337619 10.979421 4.880766 3.508986 28 C 13.214212 11.682644 11.180507 5.072720 2.596002 29 C 12.182200 10.795953 10.189912 4.225586 3.509296 30 C 10.854236 9.421490 8.848568 2.839413 4.832775 31 C 14.575607 13.091301 12.553173 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170883 33 H 2.152953 3.226296 2.128882 7.333708 14.511342 34 H 5.897098 4.202786 4.476226 4.100108 11.196714 35 H 7.409089 6.856480 6.551593 5.490652 10.939617 36 H 6.017326 4.869778 4.028286 2.569645 9.721754 37 H 10.054440 8.029100 8.069648 3.351580 7.731203 38 H 11.850272 9.949185 9.792988 4.098185 5.634812 39 H 13.955202 12.178206 11.885031 5.846539 3.488493 40 H 12.501453 11.272608 10.566436 4.859353 3.489096 41 H 10.075227 8.793116 8.119308 2.464856 5.650918 42 H 3.931895 3.305288 2.070069 4.944823 12.131390 43 H 4.146460 2.795830 2.086341 5.124146 12.451006 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633010 4.123482 2.682264 1.560292 0.000000 16 C 5.030236 5.058321 3.891179 2.586488 1.481837 17 C 5.725675 5.740976 4.981283 3.820165 2.454485 18 C 6.271925 5.857486 5.295031 4.365229 2.817961 19 C 5.713428 4.910287 4.480468 3.866198 2.422313 20 C 4.787931 3.853594 3.152906 2.665627 1.472106 21 C 5.473349 4.790332 2.596710 1.470019 1.577046 22 C 6.611663 6.176021 3.880866 2.616200 2.672095 23 C 8.507386 8.406297 6.081962 4.784122 4.869900 24 C 8.798351 8.378462 6.035657 4.829425 4.724488 25 C 10.197681 9.648482 7.314653 6.184705 5.966078 26 C 11.283478 10.872638 8.496845 7.330647 7.183698 27 C 12.575692 12.064530 9.701520 8.582115 8.362350 28 C 12.883259 12.165424 9.875684 8.846307 8.508230 29 C 11.955073 11.094493 8.888446 7.933232 7.519089 30 C 10.589726 9.789793 7.559244 6.561987 6.185618 31 C 14.282474 13.504305 11.238023 10.244412 9.870462 32 H 1.080343 3.137247 4.463871 4.874699 5.396122 33 H 3.152567 1.080367 2.872637 4.071178 4.444126 34 H 5.140153 5.498984 4.171110 2.766753 2.224459 35 H 7.335194 6.905258 6.325662 5.357362 3.799883 36 H 5.941484 4.880474 2.758628 2.181824 2.210454 37 H 9.280172 9.329310 7.023673 5.723076 5.842970 38 H 11.212147 10.989001 8.597726 7.384332 7.353507 39 H 13.429305 13.006056 10.618799 9.477098 9.300785 40 H 12.384477 11.373753 9.273038 8.416204 7.922938 41 H 9.912758 8.976126 6.844080 5.936545 5.481772 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061908 3.636026 2.650332 22 C 3.089249 4.138359 4.658952 4.589427 3.875578 23 C 4.716436 5.575382 6.319401 6.622356 6.135454 24 C 4.823215 5.569128 6.005623 6.185513 5.771760 25 C 6.079773 6.650965 6.899455 7.103542 6.838590 26 C 7.148101 7.703209 8.065670 8.383442 8.141274 27 C 8.356087 8.808127 9.037523 9.355294 9.204748 28 C 8.637534 8.994269 8.997952 9.221545 9.153022 29 C 7.788359 8.122679 7.979147 8.084449 8.025672 30 C 6.477144 6.911357 6.863703 6.943154 6.785732 31 C 10.003763 10.288745 10.209176 10.437002 10.436824 32 H 5.549821 6.165056 6.837404 6.435405 5.622481 33 H 5.552825 6.155691 6.029557 4.912440 3.901323 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380180 3.704265 2.727367 37 H 5.537900 6.339848 7.173462 7.582876 7.140241 38 H 7.195819 7.822173 8.368241 8.753460 8.450769 39 H 9.216364 9.667315 9.968864 10.346850 10.198975 40 H 8.287984 8.536780 8.212757 8.232645 8.247324 41 H 5.933006 6.345920 6.148346 6.087843 5.927055 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100119 4.722891 3.020648 2.507199 1.401372 27 C 7.285093 5.974886 4.404462 3.778445 2.422091 28 C 7.450745 6.306169 5.207416 4.267473 2.792396 29 C 6.488817 5.518155 4.955105 3.765076 2.422232 30 C 5.126969 4.131834 3.774135 2.485890 1.400732 31 C 8.831634 7.726844 6.621234 5.705456 4.230391 32 H 6.299052 7.326562 9.052290 9.464427 10.893412 33 H 5.004857 6.456661 8.791254 8.601197 9.775389 34 H 2.959504 3.056484 4.259511 4.668570 6.013073 35 H 4.878541 5.282698 6.697706 6.297047 7.005658 36 H 1.085497 2.132421 4.487383 3.914012 4.948109 37 H 4.931588 3.482929 1.080121 2.212841 2.945399 38 H 6.296681 4.842537 2.719405 2.734982 2.162687 39 H 8.230260 6.869664 5.065783 4.654204 3.406304 40 H 6.950399 6.155811 5.898609 4.635086 3.406622 41 H 4.470049 3.733615 4.042134 2.677023 2.147235 42 H 2.751391 4.143562 6.477290 6.201098 7.347420 43 H 3.086803 4.116136 6.092357 6.138948 7.417130 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916717 13.236431 13.617320 12.743333 11.368021 33 H 11.057346 12.179740 12.161531 11.017342 9.768106 34 H 6.935201 8.214504 8.668357 7.962425 6.634560 35 H 8.116903 8.972611 8.855217 7.858271 6.870028 36 H 6.270256 7.334715 7.315595 6.227772 4.936409 37 H 2.909420 4.244467 5.283005 5.313743 4.315809 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611574 9.726725 9.747619 8.659245 7.390370 43 H 8.515315 9.731452 9.979236 9.069472 7.753375 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064629 5.530129 6.128885 0.000000 35 H 9.980232 7.868232 7.020508 4.186041 0.000000 36 H 8.634865 6.864894 4.859386 3.970495 5.126499 37 H 6.625230 9.746615 9.768511 4.953098 7.493759 38 H 4.586468 11.771435 11.271256 6.822107 8.480883 39 H 2.674091 14.050130 13.159975 8.994051 9.885093 40 H 2.674128 13.217751 11.199124 8.582376 8.028747 41 H 4.600057 10.739615 8.883739 6.241521 6.196463 42 H 11.056261 5.194190 2.568073 4.799454 6.245795 43 H 11.341567 4.809063 3.515607 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622007 2.243472 0.000000 39 H 8.335047 4.695111 2.459675 0.000000 40 H 6.548289 6.336505 4.959113 4.301788 0.000000 41 H 4.130413 4.790739 4.296397 4.958221 2.482534 42 H 2.486073 7.483297 8.843412 10.695968 8.924224 43 H 3.240740 6.969154 8.548191 10.602447 9.506679 41 42 43 41 H 0.000000 42 H 6.570519 0.000000 43 H 7.122623 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481852789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1860 1793. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3247 345. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 2 cycles NFock= 2 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 -0.000000113 -0.000000085 -0.000001063 2 9 0.000000110 0.000001548 0.000000053 3 9 0.000000140 0.000001334 0.000000995 4 8 -0.000000014 0.000000910 -0.000000836 5 1 0.000000006 0.000001297 -0.000001026 6 7 0.000000174 0.000002602 0.000000046 7 7 0.000000095 0.000001976 -0.000000632 8 7 0.000000060 0.000001660 -0.000000143 9 7 0.000000044 -0.000000702 -0.000000111 10 7 -0.000000162 -0.000003849 0.000000802 11 6 0.000000154 0.000002542 -0.000000522 12 6 0.000000120 0.000002056 0.000000253 13 6 0.000000031 0.000000981 -0.000000123 14 6 0.000000007 0.000000818 -0.000000260 15 6 0.000000051 0.000000918 0.000000198 16 6 0.000000056 0.000001138 -0.000000077 17 6 0.000000139 0.000001349 0.000000296 18 6 0.000000148 0.000001263 0.000000960 19 6 0.000000160 0.000001284 0.000001190 20 6 0.000000204 0.000001141 0.000000830 21 6 0.000000005 0.000000243 0.000000076 22 6 -0.000000043 -0.000000233 -0.000000321 23 6 -0.000000165 -0.000000904 -0.000001027 24 6 -0.000000112 -0.000001144 -0.000000408 25 6 -0.000000124 -0.000001669 -0.000000166 26 6 -0.000000205 -0.000002150 -0.000000423 27 6 -0.000000094 -0.000002407 -0.000000226 28 6 -0.000000182 -0.000002761 0.000000453 29 6 -0.000000251 -0.000002535 0.000000889 30 6 -0.000000106 -0.000001721 0.000000487 31 6 -0.000000086 -0.000003513 0.000000222 32 1 0.000000132 0.000002914 -0.000000837 33 1 0.000000170 0.000001936 0.000000672 34 1 0.000000016 0.000001056 -0.000000564 35 1 0.000000192 0.000001199 0.000001237 36 1 0.000000033 0.000000030 0.000000400 37 1 -0.000000199 -0.000001059 -0.000001360 38 1 -0.000000185 -0.000002043 -0.000001049 39 1 -0.000000191 -0.000002998 -0.000000634 40 1 -0.000000073 -0.000002524 0.000001147 41 1 -0.000000044 -0.000001503 0.000000707 42 1 0.000000077 0.000000841 0.000000345 43 1 0.000000024 0.000000764 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003849 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000060 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 29 30 43 44 46 66 73 74 76 85 106 108 113 114 128 DE= 2.41D-11 DEPred=-6.52D-12 R=-3.70D+00 Trust test=-3.70D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00003 0.00065 0.00170 0.00289 0.00565 Eigenvalues --- 0.00794 0.01008 0.01497 0.01579 0.01676 Eigenvalues --- 0.01724 0.01847 0.01928 0.01998 0.02050 Eigenvalues --- 0.02088 0.02091 0.02140 0.02156 0.02172 Eigenvalues --- 0.02191 0.02206 0.02224 0.02265 0.02317 Eigenvalues --- 0.02376 0.02513 0.02529 0.02587 0.02720 Eigenvalues --- 0.02910 0.03249 0.04191 0.05102 0.05600 Eigenvalues --- 0.05673 0.06021 0.06690 0.06838 0.07531 Eigenvalues --- 0.07667 0.07951 0.08910 0.09784 0.11598 Eigenvalues --- 0.12656 0.13322 0.14443 0.15032 0.15334 Eigenvalues --- 0.15901 0.15964 0.16008 0.16015 0.16083 Eigenvalues --- 0.16143 0.17155 0.18578 0.19902 0.20229 Eigenvalues --- 0.21120 0.21856 0.22477 0.22744 0.23485 Eigenvalues --- 0.23845 0.24050 0.24218 0.24549 0.24929 Eigenvalues --- 0.25725 0.25997 0.27397 0.28401 0.28974 Eigenvalues --- 0.29329 0.30268 0.30625 0.31918 0.32868 Eigenvalues --- 0.33044 0.33953 0.34211 0.34637 0.34926 Eigenvalues --- 0.34955 0.35249 0.35326 0.35409 0.35463 Eigenvalues --- 0.35479 0.35538 0.35593 0.35880 0.35994 Eigenvalues --- 0.36206 0.37060 0.39437 0.40620 0.41914 Eigenvalues --- 0.42624 0.42984 0.44801 0.45370 0.45968 Eigenvalues --- 0.46473 0.47091 0.47754 0.48785 0.50280 Eigenvalues --- 0.50860 0.51388 0.51938 0.52386 0.53904 Eigenvalues --- 0.54574 0.55749 0.57242 0.59396 0.62507 Eigenvalues --- 0.63897 0.69360 1.29629 Eigenvalue 1 is 3.26D-05 Eigenvector: D88 D87 D86 D85 D24 1 0.48269 0.47721 0.45161 0.44612 0.11487 D25 D23 D21 D22 D20 1 0.11397 0.11348 0.08292 0.08202 0.08153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.71214209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47144 0.52856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 -0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.193387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636850 5.304906 7.292610 2 9 0 -1.112319 7.928959 3.839591 3 9 0 3.889910 9.619466 3.879525 4 8 0 3.111892 5.625456 4.902897 5 1 0 3.255973 5.387751 3.965293 6 7 0 5.261675 7.451500 0.951926 7 7 0 4.353241 6.048871 2.459981 8 7 0 4.952821 7.085666 3.083779 9 7 0 2.052635 7.543065 8.479016 10 7 0 -0.385678 9.409289 15.450033 11 6 0 4.561697 6.314296 1.182965 12 6 0 5.485921 7.911085 2.171161 13 6 0 4.938229 7.172777 4.535990 14 6 0 3.537402 6.927709 5.062588 15 6 0 2.418958 8.006998 4.925726 16 6 0 1.062354 7.512984 4.591935 17 6 0 0.117059 8.365587 4.152959 18 6 0 0.347524 9.796715 4.257164 19 6 0 1.635700 10.182268 4.203018 20 6 0 2.660500 9.346059 4.363881 21 6 0 3.072409 7.578968 6.295714 22 6 0 2.291738 6.919481 7.363187 23 6 0 1.000728 5.525876 8.868895 24 6 0 1.320339 6.766166 9.349998 25 6 0 0.952471 7.318227 10.667603 26 6 0 0.308994 6.531127 11.632099 27 6 0 -0.038515 7.064109 12.863029 28 6 0 0.260187 8.402491 13.146028 29 6 0 0.906634 9.198297 12.194183 30 6 0 1.248447 8.654650 10.964962 31 6 0 -0.097592 8.960160 14.422284 32 1 0 4.195810 5.665594 0.400370 33 1 0 6.012031 8.815990 2.438647 34 1 0 0.832081 6.462178 4.716985 35 1 0 -0.482289 10.433371 4.558863 36 1 0 3.700050 8.372160 6.689690 37 1 0 0.433053 4.739014 9.343504 38 1 0 0.080561 5.490849 11.427651 39 1 0 -0.535923 6.451583 13.606398 40 1 0 1.135888 10.233600 12.420325 41 1 0 1.748639 9.261466 10.219765 42 1 0 5.324482 8.148075 4.821117 43 1 0 5.582435 6.391161 4.947664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134874 0.000000 3 F 5.944818 5.280313 0.000000 4 O 2.826523 4.927546 4.195798 0.000000 5 H 3.701278 5.055246 4.279795 0.977938 0.000000 6 N 7.612588 7.013871 3.892641 4.854501 4.166808 7 N 5.593439 5.942256 3.870263 2.772736 1.976624 8 N 5.646329 6.169953 2.860618 2.971603 2.557201 9 N 2.567058 5.629397 5.370507 4.193791 5.144618 10 N 9.353081 11.726967 12.336997 11.738504 12.701718 11 C 6.848457 6.469874 4.318204 4.051460 3.210102 12 C 6.916412 6.805935 2.895570 4.280478 3.815599 13 C 4.689030 6.137256 2.741570 2.421638 2.518332 14 C 3.349415 4.911021 2.961327 1.379283 1.911734 15 C 3.676293 3.695362 2.420391 2.480407 2.912640 16 C 3.535435 2.338431 3.597203 2.803581 3.117893 17 C 4.640576 1.341720 3.985146 4.127923 4.330763 18 C 5.572490 2.407077 3.566865 5.045602 5.289917 19 C 5.773581 3.572267 2.345816 4.840817 5.066477 20 C 5.094725 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002238 4.688281 2.898307 3.849887 23 C 1.714104 5.961013 7.070973 4.494004 5.399122 24 C 2.543286 6.134696 6.683569 4.928244 5.885724 25 C 3.989036 7.159476 7.746112 6.384388 7.345326 26 C 4.700849 8.043460 9.080925 7.345655 8.292882 27 C 6.077105 9.128168 10.132410 8.680927 9.635016 28 C 6.764077 9.419012 10.026166 9.153872 10.116782 29 C 6.302152 8.688302 8.843690 8.413751 9.367725 30 C 4.985761 7.541271 7.623097 7.028306 7.981112 31 C 8.197647 10.681125 11.290908 10.584884 11.548036 32 H 7.360798 6.717685 5.275528 4.631332 3.697184 33 H 7.418280 7.314768 2.687955 4.966170 4.656106 34 H 2.936116 2.588814 4.474386 2.435612 2.755846 35 H 6.185893 2.680740 4.498896 6.012698 6.307551 36 H 3.745444 5.610560 3.080397 3.329106 4.065247 37 H 2.444489 6.546525 8.100848 5.261269 6.108591 38 H 4.422123 8.058908 9.409082 7.195798 8.110527 39 H 6.774934 9.894716 11.146100 9.473119 10.414467 40 H 7.129968 9.164867 8.994835 9.036111 9.973192 41 H 4.922915 7.118095 6.701630 6.583928 7.509735 42 H 5.271671 6.514891 2.260438 3.356464 3.553949 43 H 4.716605 6.957901 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614695 6.142383 0.000000 10 N 15.681858 14.229941 13.668322 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414433 12 C 1.322135 2.198687 1.341038 7.191100 14.596189 13 C 3.609407 2.432116 1.454894 4.900125 12.347563 14 C 4.488320 2.865573 2.438041 3.775603 11.377514 15 C 4.917388 3.695349 3.265284 3.602124 10.981505 16 C 5.557675 4.185545 4.194385 4.011354 11.117152 17 C 6.127744 5.116501 5.115265 4.810174 11.356318 18 C 6.369734 5.772518 5.471323 5.080391 11.223547 19 C 5.583403 5.244824 4.673856 5.042161 11.453332 20 C 4.690086 4.166732 3.464501 4.533721 11.497216 21 C 5.776262 4.323722 3.754439 2.409987 9.955401 22 C 7.085750 5.389730 5.042055 1.300423 8.874952 23 C 9.194678 7.251692 7.177712 2.308152 7.766234 24 C 9.302227 7.562098 7.250000 1.377838 6.863456 25 C 10.629270 8.974495 8.577369 2.459842 5.388397 26 C 11.808566 10.035749 9.744045 3.742490 4.831460 27 C 13.042871 11.337620 10.979418 4.880766 3.508986 28 C 13.214212 11.682646 11.180505 5.072720 2.596001 29 C 12.182201 10.795956 10.189911 4.225586 3.509295 30 C 10.854237 9.421493 8.848567 2.839413 4.832774 31 C 14.575608 13.091302 12.553170 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170889 33 H 2.152953 3.226296 2.128883 7.333704 14.511336 34 H 5.897095 4.202791 4.476226 4.100116 11.196729 35 H 7.409094 6.856493 6.551596 5.490657 10.939638 36 H 6.017327 4.869781 4.028286 2.569643 9.721751 37 H 10.054439 8.029102 8.069649 3.351580 7.731203 38 H 11.850271 9.949185 9.792985 4.098184 5.634812 39 H 13.955202 12.178207 11.885028 5.846539 3.488493 40 H 12.501455 11.272611 10.566435 4.859354 3.489096 41 H 10.075229 8.793120 8.119308 2.464857 5.650918 42 H 3.931895 3.305288 2.070069 4.944820 12.131383 43 H 4.146460 2.795827 2.086341 5.124140 12.450993 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633015 4.123480 2.682264 1.560292 0.000000 16 C 5.030242 5.058318 3.891179 2.586489 1.481837 17 C 5.725685 5.740973 4.981284 3.820166 2.454485 18 C 6.271937 5.857485 5.295032 4.365229 2.817961 19 C 5.713439 4.910287 4.480468 3.866198 2.422313 20 C 4.787940 3.853592 3.152907 2.665627 1.472106 21 C 5.473351 4.790331 2.596710 1.470019 1.577046 22 C 6.611665 6.176020 3.880866 2.616200 2.672096 23 C 8.507387 8.406296 6.081962 4.784122 4.869900 24 C 8.798353 8.378461 6.035655 4.829425 4.724490 25 C 10.197684 9.648480 7.314649 6.184704 5.966083 26 C 11.283479 10.872636 8.496840 7.330646 7.183703 27 C 12.575694 12.064527 9.701514 8.582114 8.362356 28 C 12.883262 12.165422 9.875679 8.846306 8.508236 29 C 11.955077 11.094491 8.888442 7.933231 7.519095 30 C 10.589729 9.789791 7.559241 6.561986 6.185623 31 C 14.282477 13.504302 11.238017 10.244410 9.870469 32 H 1.080344 3.137247 4.463871 4.874701 5.396130 33 H 3.152567 1.080367 2.872638 4.071175 4.444120 34 H 5.140156 5.498979 4.171110 2.766753 2.224459 35 H 7.335207 6.905257 6.325662 5.357361 3.799883 36 H 5.941486 4.880474 2.758628 2.181824 2.210454 37 H 9.280173 9.329309 7.023674 5.723077 5.842970 38 H 11.212147 10.988997 8.597721 7.384331 7.353512 39 H 13.429307 13.006052 10.618793 9.477097 9.300791 40 H 12.384481 11.373751 9.273034 8.416203 7.922944 41 H 9.912762 8.976125 6.844077 5.936545 5.481776 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636025 2.650331 22 C 3.089251 4.138360 4.658951 4.589426 3.875578 23 C 4.716437 5.575382 6.319399 6.622354 6.135453 24 C 4.823220 5.569134 6.005627 6.185515 5.771762 25 C 6.079782 6.650975 6.899463 7.103547 6.838594 26 C 7.148112 7.703222 8.065682 8.383449 8.141279 27 C 8.356099 8.808143 9.037537 9.355303 9.204754 28 C 8.637546 8.994284 8.997966 9.221555 9.153029 29 C 7.788370 8.122692 7.979159 8.084457 8.025677 30 C 6.477153 6.911367 6.863711 6.943160 6.785736 31 C 10.003777 10.288762 10.209192 10.437013 10.436831 32 H 5.549830 6.165070 6.837421 6.435420 5.622492 33 H 5.552817 6.155682 6.029549 4.912432 3.901315 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704263 2.727366 37 H 5.537900 6.339846 7.173459 7.582873 7.140240 38 H 7.195829 7.822187 8.368252 8.753467 8.450774 39 H 9.216377 9.667333 9.968880 10.346860 10.198982 40 H 8.287994 8.536793 8.212769 8.232653 8.247330 41 H 5.933013 6.345927 6.148351 6.087846 5.927058 42 H 4.315275 5.254617 5.273155 4.257592 2.956523 43 H 4.670777 5.865173 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100118 4.722891 3.020649 2.507199 1.401372 27 C 7.285092 5.974886 4.404463 3.778445 2.422091 28 C 7.450745 6.306169 5.207416 4.267473 2.792396 29 C 6.488817 5.518155 4.955105 3.765076 2.422232 30 C 5.126969 4.131834 3.774134 2.485890 1.400732 31 C 8.831633 7.726843 6.621234 5.705455 4.230390 32 H 6.299056 7.326565 9.052292 9.464430 10.893416 33 H 5.004854 6.456658 8.791251 8.601193 9.775385 34 H 2.959506 3.056487 4.259515 4.668578 6.013083 35 H 4.878539 5.282696 6.697703 6.297050 7.005667 36 H 1.085497 2.132421 4.487383 3.914011 4.948106 37 H 4.931588 3.482930 1.080121 2.212841 2.945399 38 H 6.296680 4.842536 2.719406 2.734982 2.162686 39 H 8.230259 6.869664 5.065784 4.654204 3.406304 40 H 6.950399 6.155811 5.898609 4.635086 3.406622 41 H 4.470050 3.733615 4.042134 2.677023 2.147235 42 H 2.751391 4.143562 6.477290 6.201096 7.347416 43 H 3.086802 4.116134 6.092356 6.138943 7.417123 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916721 13.236436 13.617325 12.743339 11.368026 33 H 11.057341 12.179735 12.161526 11.017337 9.768102 34 H 6.935213 8.214518 8.668371 7.962437 6.634570 35 H 8.116916 8.972627 8.855234 7.858284 6.870037 36 H 6.270253 7.334711 7.315592 6.227770 4.936407 37 H 2.909421 4.244467 5.283005 5.313742 4.315809 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611569 9.726720 9.747613 8.659240 7.390366 43 H 8.515306 9.731441 9.979225 9.069463 7.753367 31 32 33 34 35 31 C 0.000000 32 H 15.030021 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064643 5.530134 6.128877 0.000000 35 H 9.980251 7.868250 7.020500 4.186041 0.000000 36 H 8.634862 6.864898 4.859383 3.970497 5.126497 37 H 6.625230 9.746617 9.768509 4.953100 7.493754 38 H 4.586468 11.771438 11.271251 6.822119 8.480895 39 H 2.674091 14.050134 13.159969 8.994066 9.885111 40 H 2.674128 13.217757 11.199120 8.582387 8.028760 41 H 4.600057 10.739621 8.883735 6.241528 6.196468 42 H 11.056255 5.194191 2.568073 4.799454 6.245793 43 H 11.341555 4.809061 3.515611 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622004 2.243474 0.000000 39 H 8.335043 4.695112 2.459675 0.000000 40 H 6.548287 6.336504 4.959113 4.301787 0.000000 41 H 4.130411 4.790738 4.296397 4.958221 2.482534 42 H 2.486073 7.483299 8.843407 10.695962 8.924219 43 H 3.240738 6.969155 8.548181 10.602435 9.506670 41 42 43 41 H 0.000000 42 H 6.570516 0.000000 43 H 7.122617 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478145103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000018 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2121 1818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2655 607. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000000192 -0.000001063 2 9 0.000000053 0.000001513 0.000000054 3 9 0.000000122 0.000001315 0.000001002 4 8 -0.000000019 0.000000927 -0.000000966 5 1 -0.000000011 0.000001310 -0.000000934 6 7 0.000000156 0.000002608 -0.000000048 7 7 0.000000085 0.000001997 -0.000000647 8 7 0.000000066 0.000001645 -0.000000191 9 7 -0.000000083 -0.000000725 0.000000033 10 7 -0.000000195 -0.000003848 0.000000759 11 6 0.000000088 0.000002533 -0.000000516 12 6 0.000000169 0.000002055 0.000000343 13 6 0.000000023 0.000001015 -0.000000066 14 6 0.000000077 0.000000730 -0.000000234 15 6 0.000000119 0.000000950 0.000000210 16 6 0.000000065 0.000001102 -0.000000051 17 6 0.000000153 0.000001442 0.000000292 18 6 0.000000168 0.000001269 0.000000984 19 6 0.000000152 0.000001299 0.000001170 20 6 0.000000179 0.000001124 0.000000797 21 6 0.000000039 0.000000250 -0.000000026 22 6 -0.000000048 -0.000000221 -0.000000316 23 6 -0.000000146 -0.000000798 -0.000000942 24 6 -0.000000092 -0.000001092 -0.000000412 25 6 -0.000000110 -0.000001690 -0.000000140 26 6 -0.000000149 -0.000002113 -0.000000634 27 6 -0.000000220 -0.000002771 -0.000000311 28 6 -0.000000152 -0.000002851 0.000000265 29 6 -0.000000032 -0.000002282 0.000000640 30 6 -0.000000070 -0.000001908 0.000000414 31 6 -0.000000185 -0.000003289 0.000000727 32 1 0.000000113 0.000002935 -0.000000827 33 1 0.000000184 0.000001918 0.000000692 34 1 0.000000015 0.000001044 -0.000000564 35 1 0.000000198 0.000001187 0.000001227 36 1 0.000000027 0.000000048 0.000000406 37 1 -0.000000177 -0.000001062 -0.000001384 38 1 -0.000000217 -0.000001992 -0.000001020 39 1 -0.000000249 -0.000002995 -0.000000593 40 1 -0.000000061 -0.000002490 0.000001194 41 1 -0.000000049 -0.000001509 0.000000788 42 1 0.000000089 0.000000833 0.000000345 43 1 0.000000012 0.000000780 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000025 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 30 43 44 46 66 73 74 76 85 106 108 113 114 129 DE= -1.96D-11 DEPred=-9.19D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00012 0.00149 0.00192 0.00256 0.00673 Eigenvalues --- 0.00746 0.00862 0.01419 0.01554 0.01595 Eigenvalues --- 0.01671 0.01841 0.01902 0.01973 0.02040 Eigenvalues --- 0.02057 0.02093 0.02140 0.02152 0.02173 Eigenvalues --- 0.02188 0.02205 0.02218 0.02234 0.02313 Eigenvalues --- 0.02349 0.02477 0.02531 0.02587 0.02693 Eigenvalues --- 0.02922 0.03144 0.04136 0.05237 0.05390 Eigenvalues --- 0.05675 0.06033 0.06691 0.06827 0.07522 Eigenvalues --- 0.07561 0.07818 0.08738 0.09651 0.11356 Eigenvalues --- 0.12785 0.13302 0.14372 0.14784 0.15440 Eigenvalues --- 0.15902 0.15961 0.15999 0.16015 0.16066 Eigenvalues --- 0.16137 0.17075 0.18540 0.19337 0.20472 Eigenvalues --- 0.20916 0.21917 0.22445 0.22680 0.23135 Eigenvalues --- 0.23698 0.23905 0.24218 0.24641 0.24954 Eigenvalues --- 0.25619 0.26338 0.27019 0.27749 0.28346 Eigenvalues --- 0.29244 0.30078 0.30367 0.31385 0.32555 Eigenvalues --- 0.32965 0.33149 0.34267 0.34516 0.34811 Eigenvalues --- 0.34941 0.35239 0.35317 0.35369 0.35405 Eigenvalues --- 0.35478 0.35486 0.35602 0.35843 0.35967 Eigenvalues --- 0.36178 0.36196 0.38514 0.39891 0.41828 Eigenvalues --- 0.42338 0.43043 0.44571 0.45449 0.45966 Eigenvalues --- 0.46540 0.47452 0.47737 0.49088 0.49747 Eigenvalues --- 0.50359 0.51524 0.51923 0.52388 0.53789 Eigenvalues --- 0.54531 0.55286 0.56470 0.59248 0.61066 Eigenvalues --- 0.63937 0.69147 1.29325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.60447947D-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: 1.00213 -0.00213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 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0.00000 0.00568 D92 -3.12918 -0.00000 0.00000 -0.00000 -0.00000 -3.12918 D93 3.13595 -0.00000 0.00000 -0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D96 3.13837 0.00000 -0.00000 0.00000 0.00000 3.13837 D97 -0.00291 0.00000 -0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13205 0.00000 -0.00000 0.00000 0.00000 3.13205 D100 -0.00630 0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D101 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 -0.00000 0.00000 0.00000 3.13720 D104 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.655655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636865 5.304899 7.292617 2 9 0 -1.112317 7.928965 3.839604 3 9 0 3.889916 9.619463 3.879530 4 8 0 3.111892 5.625453 4.902894 5 1 0 3.255967 5.387751 3.965290 6 7 0 5.261667 7.451505 0.951921 7 7 0 4.353225 6.048878 2.459974 8 7 0 4.952817 7.085665 3.083775 9 7 0 2.052640 7.543062 8.479017 10 7 0 -0.385702 9.409297 15.450022 11 6 0 4.561679 6.314307 1.182958 12 6 0 5.485921 7.911083 2.171158 13 6 0 4.938231 7.172771 4.535986 14 6 0 3.537405 6.927704 5.062588 15 6 0 2.418963 8.006996 4.925730 16 6 0 1.062357 7.512985 4.591943 17 6 0 0.117063 8.365591 4.152968 18 6 0 0.347531 9.796718 4.257173 19 6 0 1.635708 10.182269 4.203026 20 6 0 2.660506 9.346057 4.363887 21 6 0 3.072417 7.578962 6.295715 22 6 0 2.291746 6.919476 7.363190 23 6 0 1.000741 5.525871 8.868901 24 6 0 1.320347 6.766163 9.350000 25 6 0 0.952474 7.318227 10.667603 26 6 0 0.309001 6.531125 11.632101 27 6 0 -0.038515 7.064109 12.863028 28 6 0 0.260177 8.402494 13.146023 29 6 0 0.906620 9.198302 12.194175 30 6 0 1.248440 8.654653 10.964958 31 6 0 -0.097610 8.960167 14.422275 32 1 0 4.195782 5.665613 0.400361 33 1 0 6.012040 8.815982 2.438646 34 1 0 0.832082 6.462180 4.716993 35 1 0 -0.482280 10.433375 4.558871 36 1 0 3.700060 8.372153 6.689691 37 1 0 0.433068 4.739007 9.343511 38 1 0 0.080576 5.490844 11.427656 39 1 0 -0.535919 6.451583 13.606399 40 1 0 1.135866 10.233607 12.420313 41 1 0 1.748628 9.261469 10.219759 42 1 0 5.324487 8.148068 4.821114 43 1 0 5.582437 6.391152 4.947655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134883 0.000000 3 F 5.944819 5.280313 0.000000 4 O 2.826523 4.927544 4.195798 0.000000 5 H 3.701279 5.055241 4.279794 0.977938 0.000000 6 N 7.612590 7.013868 3.892638 4.854502 4.166810 7 N 5.593439 5.942243 3.870255 2.772735 1.976623 8 N 5.646328 6.169950 2.860615 2.971603 2.557202 9 N 2.567059 5.629390 5.370503 4.193792 5.144618 10 N 9.353081 11.726942 12.336992 11.738507 12.701719 11 C 6.848458 6.469862 4.318197 4.051460 3.210103 12 C 6.916413 6.805937 2.895571 4.280479 3.815600 13 C 4.689028 6.137255 2.741569 2.421638 2.518333 14 C 3.349415 4.911021 2.961327 1.379283 1.911733 15 C 3.676297 3.695362 2.420390 2.480407 2.912638 16 C 3.535441 2.338431 3.597203 2.803580 3.117889 17 C 4.640585 1.341721 3.985145 4.127922 4.330758 18 C 5.572498 2.407077 3.566864 5.045602 5.289913 19 C 5.773588 3.572268 2.345816 4.840817 5.066474 20 C 5.094729 4.064138 1.349370 3.786446 4.022641 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002237 4.688280 2.898308 3.849887 23 C 1.714104 5.961015 7.070973 4.494005 5.399122 24 C 2.543286 6.134691 6.683566 4.928245 5.885724 25 C 3.989036 7.159465 7.746108 6.384390 7.345326 26 C 4.700848 8.043452 9.080922 7.345656 8.292883 27 C 6.077105 9.128155 10.132406 8.680929 9.635016 28 C 6.764076 9.418992 10.026161 9.153874 10.116783 29 C 6.302152 8.688279 8.843685 8.413754 9.367726 30 C 4.985761 7.541251 7.623093 7.028308 7.981113 31 C 8.197647 10.681102 11.290904 10.584887 11.548038 32 H 7.360799 6.717669 5.275519 4.631332 3.697185 33 H 7.418282 7.314776 2.687962 4.966171 4.656109 34 H 2.936123 2.588814 4.474386 2.435612 2.755843 35 H 6.185905 2.680739 4.498895 6.012699 6.307547 36 H 3.745443 5.610560 3.080395 3.329106 4.065247 37 H 2.444488 6.546529 8.100848 5.261269 6.108591 38 H 4.422122 8.058906 9.409080 7.195798 8.110527 39 H 6.774933 9.894705 11.146097 9.473120 10.414467 40 H 7.129968 9.164839 8.994829 9.036114 9.973193 41 H 4.922916 7.118072 6.701625 6.583931 7.509736 42 H 5.271669 6.514891 2.260438 3.356464 3.553949 43 H 4.716602 6.957900 3.798356 2.586869 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183117 6.614692 6.142384 0.000000 10 N 15.681857 14.229940 13.668326 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414430 12 C 1.322135 2.198686 1.341038 7.191101 14.596192 13 C 3.609407 2.432117 1.454894 4.900127 12.347571 14 C 4.488321 2.865570 2.438041 3.775603 11.377516 15 C 4.917386 3.695341 3.265282 3.602121 10.981499 16 C 5.557674 4.185536 4.194383 4.011348 11.117138 17 C 6.127740 5.116488 5.115261 4.810167 11.356299 18 C 6.369728 5.772504 5.471318 5.080387 11.223529 19 C 5.583397 5.244812 4.673852 5.042157 11.453319 20 C 4.690082 4.166722 3.464498 4.533717 11.497208 21 C 5.776261 4.323718 3.754439 2.409987 9.955403 22 C 7.085750 5.389727 5.042054 1.300423 8.874953 23 C 9.194679 7.251691 7.177712 2.308151 7.766234 24 C 9.302227 7.562097 7.250000 1.377838 6.863456 25 C 10.629270 8.974493 8.577370 2.459842 5.388397 26 C 11.808566 10.035747 9.744046 3.742490 4.831461 27 C 13.042870 11.337619 10.979420 4.880766 3.508986 28 C 13.214212 11.682645 11.180508 5.072720 2.596002 29 C 12.182200 10.795954 10.189914 4.225587 3.509296 30 C 10.854236 9.421491 8.848569 2.839414 4.832775 31 C 14.575607 13.091302 12.553173 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170883 33 H 2.152953 3.226296 2.128883 7.333707 14.511342 34 H 5.897096 4.202785 4.476225 4.100109 11.196715 35 H 7.409086 6.856478 6.551592 5.490654 10.939618 36 H 6.017325 4.869778 4.028285 2.569644 9.721755 37 H 10.054441 8.029101 8.069649 3.351579 7.731201 38 H 11.850271 9.949184 9.792985 4.098183 5.634813 39 H 13.955201 12.178205 11.885029 5.846539 3.488494 40 H 12.501453 11.272609 10.566438 4.859355 3.489096 41 H 10.075228 8.793118 8.119311 2.464858 5.650918 42 H 3.931895 3.305288 2.070069 4.944822 12.131391 43 H 4.146460 2.795831 2.086341 5.124146 12.451008 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633009 4.123481 2.682264 1.560293 0.000000 16 C 5.030235 5.058320 3.891179 2.586489 1.481837 17 C 5.725673 5.740974 4.981283 3.820166 2.454485 18 C 6.271923 5.857484 5.295031 4.365230 2.817961 19 C 5.713427 4.910286 4.480468 3.866199 2.422314 20 C 4.787930 3.853593 3.152906 2.665627 1.472106 21 C 5.473348 4.790332 2.596709 1.470019 1.577046 22 C 6.611663 6.176021 3.880866 2.616200 2.672095 23 C 8.507387 8.406297 6.081962 4.784122 4.869901 24 C 8.798351 8.378462 6.035657 4.829425 4.724488 25 C 10.197681 9.648481 7.314653 6.184705 5.966079 26 C 11.283478 10.872636 8.496842 7.330646 7.183700 27 C 12.575692 12.064528 9.701517 8.582114 8.362352 28 C 12.883259 12.165424 9.875685 8.846307 8.508231 29 C 11.955074 11.094494 8.888449 7.933233 7.519088 30 C 10.589726 9.789793 7.559247 6.561988 6.185616 31 C 14.282474 13.504305 11.238024 10.244412 9.870463 32 H 1.080344 3.137247 4.463871 4.874699 5.396122 33 H 3.152567 1.080367 2.872637 4.071177 4.444125 34 H 5.140152 5.498983 4.171110 2.766753 2.224460 35 H 7.335192 6.905256 6.325662 5.357363 3.799884 36 H 5.941483 4.880473 2.758628 2.181824 2.210454 37 H 9.280173 9.329310 7.023674 5.723076 5.842971 38 H 11.212146 10.988997 8.597721 7.384330 7.353510 39 H 13.429305 13.006053 10.618796 9.477097 9.300788 40 H 12.384477 11.373754 9.273043 8.416206 7.922936 41 H 9.912759 8.976127 6.844085 5.936547 5.481768 42 H 4.144965 2.665424 1.087058 2.177443 2.910827 43 H 3.901384 3.166771 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635818 3.734202 4.061908 3.636027 2.650332 22 C 3.089250 4.138359 4.658952 4.589427 3.875578 23 C 4.716438 5.575385 6.319403 6.622357 6.135454 24 C 4.823216 5.569129 6.005624 6.185513 5.771760 25 C 6.079774 6.650966 6.899455 7.103542 6.838590 26 C 7.148106 7.703216 8.065677 8.383446 8.141275 27 C 8.356092 8.808133 9.037529 9.355297 9.204749 28 C 8.637535 8.994269 8.997952 9.221544 9.153022 29 C 7.788356 8.122673 7.979141 8.084443 8.025669 30 C 6.477141 6.911351 6.863696 6.943148 6.785728 31 C 10.003764 10.288745 10.209176 10.437000 10.436824 32 H 5.549819 6.165054 6.837402 6.435404 5.622480 33 H 5.552824 6.155689 6.029556 4.912439 3.901322 34 H 1.082984 2.110058 3.400789 3.840448 3.432866 35 H 3.303889 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380180 3.704264 2.727366 37 H 5.537902 6.339850 7.173464 7.582877 7.140241 38 H 7.195827 7.822186 8.368252 8.753467 8.450772 39 H 9.216370 9.667325 9.968874 10.346855 10.198978 40 H 8.287978 8.536770 8.212747 8.232636 8.247320 41 H 5.932999 6.345908 6.148332 6.087832 5.927049 42 H 4.315275 5.254616 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539724 1.475189 0.000000 26 C 6.100118 4.722891 3.020648 2.507199 1.401372 27 C 7.285092 5.974885 4.404462 3.778445 2.422091 28 C 7.450746 6.306169 5.207415 4.267473 2.792396 29 C 6.488819 5.518156 4.955105 3.765077 2.422232 30 C 5.126970 4.131835 3.774134 2.485890 1.400732 31 C 8.831635 7.726844 6.621233 5.705456 4.230391 32 H 6.299052 7.326562 9.052292 9.464427 10.893412 33 H 5.004856 6.456660 8.791253 8.601195 9.775388 34 H 2.959505 3.056485 4.259514 4.668572 6.013075 35 H 4.878543 5.282700 6.697709 6.297049 7.005660 36 H 1.085497 2.132421 4.487383 3.914011 4.948108 37 H 4.931588 3.482929 1.080121 2.212841 2.945399 38 H 6.296679 4.842535 2.719404 2.734982 2.162686 39 H 8.230259 6.869663 5.065783 4.654204 3.406304 40 H 6.950401 6.155812 5.898608 4.635086 3.406622 41 H 4.470051 3.733617 4.042134 2.677024 2.147235 42 H 2.751390 4.143562 6.477289 6.201097 7.347419 43 H 3.086804 4.116136 6.092357 6.138948 7.417130 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722665 32 H 11.916718 13.236432 13.617320 12.743333 11.368020 33 H 11.057343 12.179738 12.161530 11.017342 9.768107 34 H 6.935207 8.214509 8.668359 7.962423 6.634558 35 H 8.116913 8.972620 8.855219 7.858265 6.870021 36 H 6.270254 7.334713 7.315596 6.227775 4.936411 37 H 2.909420 4.244466 5.283003 5.313742 4.315808 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611570 9.726723 9.747619 8.659248 7.390372 43 H 8.515311 9.731449 9.979237 9.069476 7.753379 31 32 33 34 35 31 C 0.000000 32 H 15.030016 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064630 5.530127 6.128884 0.000000 35 H 9.980233 7.868230 7.020507 4.186041 0.000000 36 H 8.634866 6.864894 4.859385 3.970496 5.126500 37 H 6.625229 9.746617 9.768511 4.953101 7.493762 38 H 4.586468 11.771436 11.271252 6.822116 8.480898 39 H 2.674091 14.050131 13.159972 8.994058 9.885106 40 H 2.674128 13.217750 11.199126 8.582371 8.028735 41 H 4.600057 10.739614 8.883741 6.241515 6.196448 42 H 11.056262 5.194190 2.568072 4.799454 6.245794 43 H 11.341569 4.809064 3.515606 4.756482 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622003 2.243473 0.000000 39 H 8.335044 4.695111 2.459675 0.000000 40 H 6.548293 6.336503 4.959113 4.301787 0.000000 41 H 4.130417 4.790738 4.296397 4.958221 2.482534 42 H 2.486072 7.483297 8.843406 10.695964 8.924229 43 H 3.240740 6.969155 8.548183 10.602442 9.506686 41 42 43 41 H 0.000000 42 H 6.570524 0.000000 43 H 7.122631 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481628832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2129 1816. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 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 -0.000000077 -0.000000081 -0.000001105 2 9 0.000000140 0.000001592 0.000000043 3 9 0.000000250 0.000001354 0.000000980 4 8 -0.000000047 0.000000793 -0.000000802 5 1 0.000000013 0.000001305 -0.000001006 6 7 0.000000175 0.000002647 0.000000238 7 7 0.000000069 0.000001796 -0.000000707 8 7 0.000000070 0.000001796 -0.000000053 9 7 0.000000072 -0.000000706 -0.000000163 10 7 -0.000000139 -0.000003857 0.000000770 11 6 0.000000120 0.000002526 -0.000000549 12 6 0.000000204 0.000002160 0.000000017 13 6 0.000000131 0.000000927 -0.000000096 14 6 -0.000000120 0.000001093 -0.000000275 15 6 0.000000024 0.000000698 0.000000211 16 6 0.000000172 0.000001175 -0.000000021 17 6 0.000000022 0.000001127 0.000000290 18 6 0.000000149 0.000001456 0.000000967 19 6 0.000000218 0.000001151 0.000001126 20 6 0.000000109 0.000001214 0.000000904 21 6 -0.000000023 0.000000217 -0.000000008 22 6 -0.000000022 -0.000000107 -0.000000298 23 6 -0.000000181 -0.000001005 -0.000001045 24 6 -0.000000149 -0.000001104 -0.000000351 25 6 -0.000000159 -0.000001730 -0.000000190 26 6 -0.000000255 -0.000002149 -0.000000419 27 6 -0.000000209 -0.000002655 -0.000000354 28 6 -0.000000132 -0.000002772 0.000000354 29 6 -0.000000074 -0.000002456 0.000000671 30 6 -0.000000056 -0.000001666 0.000000562 31 6 -0.000000179 -0.000003410 0.000000481 32 1 0.000000124 0.000002903 -0.000000810 33 1 0.000000152 0.000001903 0.000000682 34 1 0.000000032 0.000001125 -0.000000547 35 1 0.000000149 0.000001190 0.000001269 36 1 0.000000049 -0.000000007 0.000000399 37 1 -0.000000201 -0.000001057 -0.000001350 38 1 -0.000000212 -0.000001989 -0.000001018 39 1 -0.000000234 -0.000002988 -0.000000606 40 1 -0.000000042 -0.000002504 0.000001192 41 1 -0.000000013 -0.000001510 0.000000742 42 1 0.000000095 0.000000827 0.000000347 43 1 -0.000000017 0.000000778 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000050 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 43 44 46 66 73 74 76 85 106 108 113 114 130 DE= -1.68D-11 DEPred=-1.66D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00011 0.00145 0.00272 0.00337 0.00656 Eigenvalues --- 0.00756 0.01074 0.01511 0.01527 0.01612 Eigenvalues --- 0.01702 0.01838 0.01908 0.01970 0.02034 Eigenvalues --- 0.02070 0.02094 0.02140 0.02148 0.02174 Eigenvalues --- 0.02188 0.02206 0.02223 0.02274 0.02331 Eigenvalues --- 0.02472 0.02506 0.02540 0.02593 0.02707 Eigenvalues --- 0.02967 0.03067 0.04087 0.05272 0.05600 Eigenvalues --- 0.05702 0.06046 0.06672 0.06853 0.07399 Eigenvalues --- 0.07563 0.07952 0.09022 0.10055 0.11518 Eigenvalues --- 0.12866 0.13393 0.14327 0.14981 0.15583 Eigenvalues --- 0.15921 0.15975 0.16003 0.16023 0.16028 Eigenvalues --- 0.16133 0.16979 0.18514 0.18839 0.20586 Eigenvalues --- 0.20655 0.21966 0.22414 0.22667 0.23110 Eigenvalues --- 0.23867 0.24173 0.24196 0.24681 0.24968 Eigenvalues --- 0.25659 0.26351 0.26811 0.27326 0.28917 Eigenvalues --- 0.29163 0.29878 0.30336 0.31558 0.32580 Eigenvalues --- 0.33151 0.33257 0.34274 0.34580 0.34832 Eigenvalues --- 0.34928 0.35286 0.35329 0.35390 0.35426 Eigenvalues --- 0.35463 0.35501 0.35565 0.35818 0.35957 Eigenvalues --- 0.36176 0.36383 0.38405 0.40241 0.41849 Eigenvalues --- 0.42529 0.43890 0.45144 0.45540 0.45965 Eigenvalues --- 0.46553 0.47094 0.47791 0.49502 0.49892 Eigenvalues --- 0.50400 0.51577 0.51834 0.52560 0.53889 Eigenvalues --- 0.54784 0.55642 0.56315 0.59258 0.60926 Eigenvalues --- 0.63977 0.69333 1.29692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.49310954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14152434D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009949 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 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53549 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 0.00000 -0.00000 -0.00000 2.51791 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 -0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 0.00000 0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A16 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 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0.00001 -0.00444 D96 3.13837 -0.00000 0.00000 0.00001 0.00001 3.13838 D97 -0.00291 -0.00000 0.00000 0.00001 0.00001 -0.00290 D98 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13205 -0.00000 0.00000 0.00002 0.00002 3.13207 D100 -0.00630 -0.00000 0.00000 0.00001 0.00001 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 -0.00000 0.00000 0.00001 0.00001 3.13721 D104 -0.00255 0.00000 0.00000 0.00001 0.00001 -0.00254 D105 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000580 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-1.862543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636924 5.304887 7.292637 2 9 0 -1.112335 7.928879 3.839622 3 9 0 3.889863 9.619475 3.879501 4 8 0 3.111930 5.625458 4.902907 5 1 0 3.256006 5.387752 3.965305 6 7 0 5.261657 7.451519 0.951911 7 7 0 4.353247 6.048887 2.459979 8 7 0 4.952816 7.085694 3.083768 9 7 0 2.052643 7.543071 8.479016 10 7 0 -0.385699 9.409302 15.450023 11 6 0 4.561695 6.314307 1.182960 12 6 0 5.485901 7.911114 2.171144 13 6 0 4.938233 7.172814 4.535979 14 6 0 3.537416 6.927720 5.062589 15 6 0 2.418951 8.006986 4.925725 16 6 0 1.062353 7.512946 4.591948 17 6 0 0.117038 8.365531 4.152977 18 6 0 0.347479 9.796663 4.257174 19 6 0 1.635648 10.182239 4.203014 20 6 0 2.660464 9.346048 4.363870 21 6 0 3.072417 7.578978 6.295713 22 6 0 2.291765 6.919481 7.363194 23 6 0 1.000794 5.525858 8.868918 24 6 0 1.320365 6.766164 9.350005 25 6 0 0.952480 7.318231 10.667604 26 6 0 0.308840 6.531182 11.632034 27 6 0 -0.038675 7.064167 12.862961 28 6 0 0.260181 8.402501 13.146023 29 6 0 0.906784 9.198258 12.194242 30 6 0 1.248603 8.654608 10.965024 31 6 0 -0.097605 8.960174 14.422275 32 1 0 4.195812 5.665597 0.400370 33 1 0 6.012000 8.816028 2.438622 34 1 0 0.832100 6.462137 4.717004 35 1 0 -0.482342 10.433307 4.558876 36 1 0 3.700044 8.372186 6.689680 37 1 0 0.433156 4.738976 9.343539 38 1 0 0.080269 5.490945 11.427532 39 1 0 -0.536212 6.451681 13.606276 40 1 0 1.136154 10.233525 12.420431 41 1 0 1.748914 9.261386 10.219877 42 1 0 5.324468 8.148122 4.821097 43 1 0 5.582459 6.391214 4.947653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944822 5.280312 0.000000 4 O 2.826520 4.927548 4.195797 0.000000 5 H 3.701275 5.055247 4.279792 0.977937 0.000000 6 N 7.612590 7.013880 3.892639 4.854503 4.166810 7 N 5.593437 5.942253 3.870254 2.772735 1.976624 8 N 5.646326 6.169954 2.860613 2.971602 2.557201 9 N 2.567058 5.629379 5.370509 4.193791 5.144616 10 N 9.353083 11.726938 12.337001 11.738506 12.701718 11 C 6.848457 6.469877 4.318197 4.051461 3.210104 12 C 6.916411 6.805943 2.895569 4.280479 3.815600 13 C 4.689025 6.137257 2.741568 2.421638 2.518333 14 C 3.349413 4.911023 2.961328 1.379283 1.911733 15 C 3.676299 3.695362 2.420391 2.480406 2.912638 16 C 3.535446 2.338431 3.597202 2.803582 3.117892 17 C 4.640588 1.341721 3.985144 4.127925 4.330763 18 C 5.572500 2.407078 3.566864 5.045603 5.289917 19 C 5.773589 3.572267 2.345816 4.840817 5.066475 20 C 5.094732 4.064138 1.349370 3.786446 4.022640 21 C 2.868098 4.864870 3.266486 2.399522 3.204056 22 C 1.743763 5.002233 4.688284 2.898306 3.849885 23 C 1.714104 5.961010 7.070977 4.494003 5.399119 24 C 2.543286 6.134677 6.683571 4.928245 5.885723 25 C 3.989037 7.159448 7.746114 6.384390 7.345325 26 C 4.700848 8.043318 9.080917 7.345665 8.292886 27 C 6.077105 9.128040 10.132402 8.680936 9.635019 28 C 6.764079 9.418982 10.026168 9.153873 10.116782 29 C 6.302156 8.688374 8.843704 8.413747 9.367722 30 C 4.985765 7.541357 7.623114 7.028300 7.981109 31 C 8.197649 10.681095 11.290911 10.584886 11.548036 32 H 7.360799 6.717687 5.275520 4.631334 3.697186 33 H 7.418279 7.314778 2.687959 4.966170 4.656107 34 H 2.936130 2.588813 4.474384 2.435614 2.755844 35 H 6.185906 2.680742 4.498895 6.012700 6.307551 36 H 3.745443 5.610556 3.080401 3.329107 4.065248 37 H 2.444486 6.546535 8.100852 5.261263 6.108584 38 H 4.422121 8.058673 9.409067 7.195818 8.110536 39 H 6.774931 9.894522 11.146085 9.473131 10.414471 40 H 7.129973 9.165008 8.994857 9.036102 9.973187 41 H 4.922922 7.118285 6.701661 6.583916 7.509730 42 H 5.271668 6.514890 2.260437 3.356464 3.553949 43 H 4.716599 6.957903 3.798356 2.586871 2.717412 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183120 6.614693 6.142385 0.000000 10 N 15.681862 14.229942 13.668326 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414434 12 C 1.322135 2.198686 1.341038 7.191103 14.596194 13 C 3.609407 2.432117 1.454895 4.900129 12.347570 14 C 4.488323 2.865572 2.438041 3.775603 11.377516 15 C 4.917390 3.695343 3.265281 3.602120 10.981502 16 C 5.557680 4.185540 4.194384 4.011343 11.117140 17 C 6.127752 5.116497 5.115265 4.810157 11.356296 18 C 6.369742 5.772514 5.471322 5.080375 11.223523 19 C 5.583408 5.244817 4.673853 5.042151 11.453318 20 C 4.690087 4.166724 3.464497 4.533717 11.497212 21 C 5.776265 4.323720 3.754439 2.409988 9.955403 22 C 7.085752 5.389728 5.042054 1.300423 8.874954 23 C 9.194679 7.251690 7.177711 2.308151 7.766237 24 C 9.302230 7.562098 7.250002 1.377838 6.863457 25 C 10.629274 8.974495 8.577373 2.459843 5.388398 26 C 11.808575 10.035757 9.744067 3.742498 4.831459 27 C 13.042878 11.337628 10.979438 4.880772 3.508985 28 C 13.214216 11.682646 11.180509 5.072721 2.596001 29 C 12.182201 10.795949 10.189899 4.225582 3.509296 30 C 10.854237 9.421486 8.848553 2.839407 4.832775 31 C 14.575611 13.091302 12.553173 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170888 33 H 2.152954 3.226296 2.128882 7.333708 14.511343 34 H 5.897099 4.202786 4.476224 4.100107 11.196719 35 H 7.409101 6.856488 6.551595 5.490638 10.939608 36 H 6.017330 4.869781 4.028288 2.569646 9.721754 37 H 10.054438 8.029096 8.069643 3.351580 7.731210 38 H 11.850286 9.949204 9.793025 4.098199 5.634809 39 H 13.955211 12.178218 11.885057 5.846546 3.488492 40 H 12.501451 11.272599 10.566410 4.859346 3.489099 41 H 10.075225 8.793106 8.119277 2.464844 5.650919 42 H 3.931895 3.305288 2.070069 4.944826 12.131392 43 H 4.146458 2.795831 2.086341 5.124149 12.451006 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481602 2.537218 0.000000 14 C 4.059180 3.622722 1.516469 0.000000 15 C 4.633013 4.123481 2.682262 1.560292 0.000000 16 C 5.030242 5.058321 3.891179 2.586490 1.481837 17 C 5.725687 5.740979 4.981283 3.820167 2.454485 18 C 6.271939 5.857491 5.295030 4.365229 2.817961 19 C 5.713438 4.910291 4.480466 3.866198 2.422313 20 C 4.787935 3.853593 3.152904 2.665626 1.472106 21 C 5.473352 4.790333 2.596710 1.470019 1.577046 22 C 6.611665 6.176021 3.880866 2.616200 2.672096 23 C 8.507386 8.406297 6.081962 4.784121 4.869901 24 C 8.798353 8.378464 6.035659 4.829426 4.724488 25 C 10.197684 9.648484 7.314656 6.184706 5.966078 26 C 11.283481 10.872655 8.496880 7.330658 7.183671 27 C 12.575695 12.064544 9.701549 8.582124 8.362328 28 C 12.883263 12.165426 9.875686 8.846308 8.508232 29 C 11.955078 11.094483 8.888420 7.933224 7.519116 30 C 10.589729 9.789781 7.559214 6.561978 6.185650 31 C 14.282477 13.504306 11.238024 10.244412 9.870465 32 H 1.080343 3.137247 4.463872 4.874702 5.396126 33 H 3.152567 1.080367 2.872635 4.071176 4.444123 34 H 5.140155 5.498982 4.171110 2.766754 2.224459 35 H 7.335208 6.905263 6.325660 5.357361 3.799883 36 H 5.941488 4.880476 2.758630 2.181824 2.210454 37 H 9.280170 9.329306 7.023669 5.723073 5.842974 38 H 11.212152 10.989031 8.597791 7.384354 7.353461 39 H 13.429308 13.006077 10.618845 9.477112 9.300749 40 H 12.384480 11.373732 9.272990 8.416190 7.922982 41 H 9.912763 8.976102 6.844018 5.936527 5.481834 42 H 4.144965 2.665424 1.087058 2.177443 2.910824 43 H 3.901383 3.166769 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442589 2.734027 2.358885 1.332418 0.000000 21 C 2.635818 3.734200 4.061904 3.636023 2.650332 22 C 3.089249 4.138356 4.658947 4.589425 3.875579 23 C 4.716437 5.575380 6.319398 6.622355 6.135456 24 C 4.823211 5.569118 6.005611 6.185507 5.771760 25 C 6.079768 6.650952 6.899440 7.103533 6.838589 26 C 7.148038 7.703111 8.065570 8.383375 8.141241 27 C 8.356034 8.808042 9.037434 9.355234 9.204720 28 C 8.637533 8.994261 8.997941 9.221540 9.153024 29 C 7.788411 8.122751 7.979221 8.084503 8.025706 30 C 6.477205 6.911439 6.863787 6.943216 6.785770 31 C 10.003764 10.288739 10.209167 10.436997 10.436826 32 H 5.549828 6.165071 6.837420 6.435417 5.622486 33 H 5.552823 6.155691 6.029558 4.912440 3.901320 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303889 2.190824 1.088550 2.162303 3.331274 36 H 3.477957 4.390083 4.380173 3.704259 2.727366 37 H 5.537907 6.339855 7.173468 7.582881 7.140246 38 H 7.195706 7.822004 8.368073 8.753348 8.450713 39 H 9.216279 9.667183 9.968728 10.346757 10.198930 40 H 8.288072 8.536908 8.212894 8.232744 8.247381 41 H 5.933126 6.346089 6.148526 6.087975 5.927133 42 H 4.315274 5.254615 5.273151 4.257588 2.956519 43 H 4.670779 5.865174 6.283221 5.523014 4.196416 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613732 2.216877 1.368185 0.000000 25 C 4.865753 3.587730 2.539726 1.475189 0.000000 26 C 6.100128 4.722897 3.020643 2.507200 1.401372 27 C 7.285099 5.974890 4.404460 3.778446 2.422092 28 C 7.450746 6.306171 5.207419 4.267475 2.792397 29 C 6.488812 5.518153 4.955113 3.765078 2.422233 30 C 5.126963 4.131832 3.774142 2.485892 1.400732 31 C 8.831634 7.726845 6.621237 5.705457 4.230391 32 H 6.299056 7.326564 9.052291 9.464429 10.893415 33 H 5.004856 6.456659 8.791252 8.601197 9.775391 34 H 2.959506 3.056487 4.259515 4.668569 6.013072 35 H 4.878536 5.282693 6.697702 6.297032 7.005639 36 H 1.085497 2.132421 4.487384 3.914014 4.948111 37 H 4.931587 3.482929 1.080120 2.212843 2.945404 38 H 6.296698 4.842548 2.719392 2.734984 2.162688 39 H 8.230270 6.869670 5.065777 4.654205 3.406304 40 H 6.950389 6.155807 5.898618 4.635088 3.406622 41 H 4.470036 3.733609 4.042146 2.677025 2.147235 42 H 2.751391 4.143562 6.477291 6.201102 7.347424 43 H 3.086804 4.116136 6.092358 6.138953 7.417136 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916713 13.236429 13.617324 12.743344 11.368032 33 H 11.057367 12.179759 12.161532 11.017325 9.768088 34 H 6.935143 8.214457 8.668360 7.962476 6.634619 35 H 8.116779 8.972501 8.855202 7.858361 6.870130 36 H 6.270280 7.334734 7.315596 6.227752 4.936384 37 H 2.909410 4.244463 5.283013 5.313758 4.315825 38 H 1.084508 2.132986 3.385666 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611614 9.726759 9.747621 8.659215 7.390335 43 H 8.515374 9.731501 9.979238 9.069426 7.753323 31 32 33 34 35 31 C 0.000000 32 H 15.030019 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064633 5.530132 6.128881 0.000000 35 H 9.980220 7.868250 7.020509 4.186042 0.000000 36 H 8.634865 6.864898 4.859386 3.970496 5.126490 37 H 6.625238 9.746613 9.768507 4.953107 7.493767 38 H 4.586466 11.771427 11.271296 6.821998 8.480679 39 H 2.674092 14.050122 13.160004 8.993973 9.884923 40 H 2.674128 13.217766 11.199093 8.582459 8.028916 41 H 4.600056 10.739633 8.883702 6.241631 6.196680 42 H 11.056263 5.194191 2.568070 4.799453 6.245789 43 H 11.341567 4.809063 3.515603 4.756484 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622051 2.243438 0.000000 39 H 8.335077 4.695100 2.459672 0.000000 40 H 6.548253 6.336524 4.959113 4.301788 0.000000 41 H 4.130360 4.790760 4.296398 4.958220 2.482532 42 H 2.486074 7.483295 8.843484 10.696021 8.924168 43 H 3.240740 6.969148 8.548299 10.602525 9.506597 41 42 43 41 H 0.000000 42 H 6.570447 0.000000 43 H 7.122520 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637680 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479665578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000129 -0.000097 0.000064 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2112 406. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3403 2664. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 -0.000000381 -0.000001256 2 9 0.000000487 0.000001756 0.000000180 3 9 0.000000552 0.000001372 0.000000794 4 8 -0.000000034 0.000000870 -0.000000369 5 1 0.000000080 0.000001236 -0.000001419 6 7 0.000000134 0.000002742 0.000000656 7 7 -0.000000092 0.000001553 -0.000000612 8 7 0.000000143 0.000001718 0.000000247 9 7 -0.000000184 -0.000000703 0.000000215 10 7 -0.000000108 -0.000003761 0.000000646 11 6 0.000000198 0.000002836 -0.000000505 12 6 0.000000295 0.000002138 -0.000000562 13 6 0.000000196 0.000000871 -0.000000267 14 6 -0.000000179 0.000000965 -0.000000529 15 6 0.000000053 0.000000886 0.000000351 16 6 0.000000069 0.000000986 -0.000000086 17 6 -0.000000438 0.000001085 0.000000155 18 6 0.000000450 0.000001439 0.000000813 19 6 0.000000038 0.000001109 0.000001209 20 6 -0.000000205 0.000001459 0.000001142 21 6 0.000000112 0.000000254 -0.000000198 22 6 -0.000000285 -0.000000150 0.000000032 23 6 -0.000000117 -0.000000918 -0.000001214 24 6 0.000000038 -0.000000869 -0.000000448 25 6 -0.000000168 -0.000001771 -0.000000308 26 6 -0.000000218 -0.000001996 -0.000000450 27 6 -0.000000262 -0.000002880 -0.000000606 28 6 -0.000000084 -0.000002508 0.000000465 29 6 -0.000000005 -0.000002588 0.000000332 30 6 -0.000000049 -0.000001777 0.000000548 31 6 -0.000000363 -0.000003547 0.000000885 32 1 0.000000115 0.000002866 -0.000000813 33 1 0.000000194 0.000001907 0.000000620 34 1 0.000000006 0.000000993 -0.000000481 35 1 0.000000090 0.000001141 0.000001300 36 1 0.000000162 0.000000010 0.000000487 37 1 -0.000000153 -0.000001018 -0.000001401 38 1 -0.000000128 -0.000001947 -0.000000944 39 1 -0.000000220 -0.000002960 -0.000000469 40 1 -0.000000092 -0.000002442 0.000001267 41 1 0.000000001 -0.000001537 0.000000677 42 1 0.000000074 0.000000858 0.000000359 43 1 -0.000000008 0.000000702 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003761 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000122 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 43 44 46 66 73 74 76 85 106 108 113 114 131 DE= 1.59D-11 DEPred=-1.86D-11 R=-8.55D-01 Trust test=-8.55D-01 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00009 0.00183 0.00245 0.00295 0.00624 Eigenvalues --- 0.00753 0.01118 0.01508 0.01546 0.01653 Eigenvalues --- 0.01698 0.01836 0.01921 0.01972 0.02053 Eigenvalues --- 0.02089 0.02093 0.02145 0.02159 0.02174 Eigenvalues --- 0.02192 0.02206 0.02222 0.02274 0.02333 Eigenvalues --- 0.02433 0.02505 0.02542 0.02591 0.02708 Eigenvalues --- 0.02965 0.03332 0.04195 0.05223 0.05699 Eigenvalues --- 0.05719 0.06005 0.06662 0.06842 0.07555 Eigenvalues --- 0.07642 0.07970 0.09040 0.10209 0.11737 Eigenvalues --- 0.12817 0.13593 0.14401 0.14999 0.15643 Eigenvalues --- 0.15868 0.15973 0.16001 0.16014 0.16058 Eigenvalues --- 0.16141 0.17175 0.18431 0.19962 0.20555 Eigenvalues --- 0.21365 0.21947 0.22603 0.22928 0.23102 Eigenvalues --- 0.23690 0.23890 0.24172 0.24616 0.24956 Eigenvalues --- 0.25738 0.26233 0.27169 0.27739 0.28795 Eigenvalues --- 0.28968 0.29885 0.30485 0.31685 0.32541 Eigenvalues --- 0.33103 0.33427 0.34195 0.34573 0.34840 Eigenvalues --- 0.34921 0.35293 0.35330 0.35402 0.35440 Eigenvalues --- 0.35483 0.35511 0.35594 0.35857 0.35969 Eigenvalues --- 0.36190 0.36535 0.38350 0.40368 0.41824 Eigenvalues --- 0.42645 0.44265 0.45130 0.45547 0.45950 Eigenvalues --- 0.46566 0.47224 0.47640 0.49335 0.49729 Eigenvalues --- 0.50515 0.51508 0.51818 0.52550 0.53796 Eigenvalues --- 0.54809 0.56058 0.56277 0.59293 0.60861 Eigenvalues --- 0.63994 0.69597 1.29752 Eigenvalue 1 is 9.44D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50416 0.49788 0.48258 0.47631 0.06809 D90 D83 D99 D4 D76 1 0.06185 0.05980 -0.05338 -0.04981 -0.04348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.15633026D-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: 0.37013 0.62987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.234492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636870 5.304904 7.292615 2 9 0 -1.112327 7.928930 3.839599 3 9 0 3.889891 9.619472 3.879514 4 8 0 3.111904 5.625459 4.902901 5 1 0 3.255990 5.387751 3.965299 6 7 0 5.261670 7.451502 0.951922 7 7 0 4.353257 6.048868 2.459985 8 7 0 4.952821 7.085677 3.083778 9 7 0 2.052635 7.543069 8.479015 10 7 0 -0.385671 9.409290 15.450035 11 6 0 4.561710 6.314289 1.182968 12 6 0 5.485909 7.911098 2.171155 13 6 0 4.938230 7.172794 4.535988 14 6 0 3.537405 6.927716 5.062588 15 6 0 2.418954 8.006996 4.925724 16 6 0 1.062352 7.512971 4.591938 17 6 0 0.117049 8.365567 4.152963 18 6 0 0.347504 9.796697 4.257166 19 6 0 1.635677 10.182257 4.203014 20 6 0 2.660484 9.346058 4.363876 21 6 0 3.072409 7.578975 6.295712 22 6 0 2.291743 6.919485 7.363188 23 6 0 1.000744 5.525873 8.868898 24 6 0 1.320344 6.766167 9.349998 25 6 0 0.952472 7.318229 10.667602 26 6 0 0.308935 6.531147 11.632074 27 6 0 -0.038573 7.064129 12.863004 28 6 0 0.260190 8.402492 13.146028 29 6 0 0.906695 9.198281 12.194206 30 6 0 1.248506 8.654634 10.964986 31 6 0 -0.097587 8.960162 14.422284 32 1 0 4.195832 5.665577 0.400376 33 1 0 6.012004 8.816013 2.438635 34 1 0 0.832087 6.462164 4.716989 35 1 0 -0.482311 10.433347 4.558870 36 1 0 3.700045 8.372173 6.689686 37 1 0 0.433081 4.739004 9.343510 38 1 0 0.080449 5.490885 11.427606 39 1 0 -0.536028 6.451618 13.606354 40 1 0 1.135994 10.233569 12.420367 41 1 0 1.748742 9.261435 10.219806 42 1 0 5.324476 8.148096 4.821111 43 1 0 5.582442 6.391184 4.947664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134872 0.000000 3 F 5.944818 5.280313 0.000000 4 O 2.826520 4.927547 4.195798 0.000000 5 H 3.701276 5.055252 4.279796 0.977938 0.000000 6 N 7.612585 7.013876 3.892643 4.854499 4.166805 7 N 5.593438 5.942270 3.870270 2.772736 1.976624 8 N 5.646326 6.169957 2.860618 2.971602 2.557200 9 N 2.567058 5.629392 5.370509 4.193790 5.144618 10 N 9.353083 11.726965 12.336999 11.738503 12.701717 11 C 6.848455 6.469888 4.318211 4.051459 3.210101 12 C 6.916409 6.805934 2.895567 4.280476 3.815596 13 C 4.689028 6.137258 2.741570 2.421638 2.518331 14 C 3.349414 4.911022 2.961327 1.379283 1.911734 15 C 3.676292 3.695362 2.420391 2.480407 2.912643 16 C 3.535433 2.338431 3.597203 2.803581 3.117897 17 C 4.640574 1.341720 3.985146 4.127924 4.330768 18 C 5.572487 2.407078 3.566866 5.045602 5.289922 19 C 5.773579 3.572266 2.345817 4.840816 5.066479 20 C 5.094725 4.064138 1.349371 3.786447 4.022646 21 C 2.868098 4.864871 3.266484 2.399522 3.204058 22 C 1.743764 5.002235 4.688282 2.898306 3.849887 23 C 1.714104 5.961006 7.070974 4.494002 5.399120 24 C 2.543286 6.134688 6.683571 4.928243 5.885723 25 C 3.989037 7.159467 7.746114 6.384387 7.345325 26 C 4.700850 8.043410 9.080924 7.345657 8.292884 27 C 6.077106 9.128125 10.132408 8.680929 9.635016 28 C 6.764078 9.419006 10.026168 9.153870 10.116781 29 C 6.302153 8.688334 8.843696 8.413747 9.367723 30 C 4.985762 7.541307 7.623105 7.028302 7.981110 31 C 8.197648 10.681121 11.290911 10.584883 11.548036 32 H 7.360797 6.717706 5.275537 4.631332 3.697184 33 H 7.418276 7.314760 2.687945 4.966167 4.656103 34 H 2.936115 2.588814 4.474385 2.435612 2.755849 35 H 6.185889 2.680742 4.498896 6.012697 6.307555 36 H 3.745444 5.610559 3.080400 3.329106 4.065248 37 H 2.444488 6.546522 8.100849 5.261265 6.108587 38 H 4.422124 8.058823 9.409079 7.195805 8.110531 39 H 6.774935 9.894649 11.146097 9.473123 10.414468 40 H 7.129969 9.164927 8.994844 9.036105 9.973189 41 H 4.922916 7.118169 6.701642 6.583921 7.509732 42 H 5.271671 6.514892 2.260439 3.356465 3.553948 43 H 4.716602 6.957902 3.798358 2.586869 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614697 6.142384 0.000000 10 N 15.681858 14.229943 13.668321 7.617298 0.000000 11 C 1.355205 1.320861 2.088322 7.812661 15.414435 12 C 1.322134 2.198687 1.341038 7.191100 14.596188 13 C 3.609407 2.432116 1.454894 4.900125 12.347561 14 C 4.488320 2.865576 2.438041 3.775603 11.377513 15 C 4.917389 3.695357 3.265284 3.602123 10.981505 16 C 5.557677 4.185556 4.194387 4.011351 11.117152 17 C 6.127749 5.116515 5.115268 4.810169 11.356316 18 C 6.369741 5.772533 5.471327 5.080386 11.223544 19 C 5.583408 5.244835 4.673857 5.042158 11.453332 20 C 4.690089 4.166742 3.464503 4.533721 11.497217 21 C 5.776262 4.323725 3.754440 2.409988 9.955400 22 C 7.085749 5.389732 5.042054 1.300423 8.874952 23 C 9.194675 7.251692 7.177710 2.308152 7.766237 24 C 9.302227 7.562100 7.250000 1.377838 6.863456 25 C 10.629270 8.974497 8.577370 2.459842 5.388397 26 C 11.808568 10.035754 9.744052 3.742493 4.831460 27 C 13.042872 11.337625 10.979424 4.880768 3.508986 28 C 13.214213 11.682648 11.180505 5.072719 2.596001 29 C 12.182200 10.795955 10.189904 4.225583 3.509295 30 C 10.854237 9.421493 8.848560 2.839410 4.832774 31 C 14.575608 13.091304 12.553169 6.477195 1.158007 32 H 2.151684 2.100877 3.128955 8.566369 16.170893 33 H 2.152953 3.226297 2.128883 7.333702 14.511332 34 H 5.897095 4.202799 4.476226 4.100113 11.196729 35 H 7.409102 6.856508 6.551600 5.490647 10.939630 36 H 6.017328 4.869784 4.028287 2.569644 9.721749 37 H 10.054435 8.029100 8.069646 3.351580 7.731208 38 H 11.850275 9.949194 9.793000 4.098190 5.634812 39 H 13.955204 12.178212 11.885037 5.846541 3.488493 40 H 12.501453 11.272609 10.566423 4.859349 3.489096 41 H 10.075227 8.793117 8.119295 2.464850 5.650918 42 H 3.931896 3.305289 2.070069 4.944822 12.131382 43 H 4.146460 2.795822 2.086341 5.124141 12.450989 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059180 3.622719 1.516470 0.000000 15 C 4.633022 4.123477 2.682264 1.560291 0.000000 16 C 5.030251 5.058315 3.891180 2.586488 1.481837 17 C 5.725698 5.740972 4.981285 3.820166 2.454486 18 C 6.271953 5.857485 5.295032 4.365228 2.817961 19 C 5.713451 4.910285 4.480468 3.866196 2.422312 20 C 4.787949 3.853590 3.152907 2.665626 1.472107 21 C 5.473354 4.790330 2.596709 1.470019 1.577046 22 C 6.611667 6.176018 3.880866 2.616200 2.672095 23 C 8.507385 8.406294 6.081962 4.784121 4.869898 24 C 8.798354 8.378460 6.035656 4.829425 4.724489 25 C 10.197685 9.648480 7.314650 6.184704 5.966081 26 C 11.283481 10.872641 8.496854 7.330651 7.183692 27 C 12.575696 12.064531 9.701525 8.582117 8.362347 28 C 12.883264 12.165421 9.875678 8.846305 8.508236 29 C 11.955079 11.094485 8.888430 7.933227 7.519103 30 C 10.589731 9.789785 7.559228 6.561982 6.185633 31 C 14.282479 13.504301 11.238016 10.244409 9.870469 32 H 1.080343 3.137247 4.463870 4.874704 5.396139 33 H 3.152567 1.080367 2.872638 4.071171 4.444113 34 H 5.140162 5.498976 4.171110 2.766752 2.224459 35 H 7.335223 6.905257 6.325662 5.357359 3.799882 36 H 5.941490 4.880474 2.758628 2.181824 2.210454 37 H 9.280170 9.329305 7.023672 5.723075 5.842969 38 H 11.212150 10.989009 8.597747 7.384340 7.353494 39 H 13.429308 13.006060 10.618810 9.477102 9.300777 40 H 12.384483 11.373741 9.273013 8.416196 7.922959 41 H 9.912765 8.976114 6.844052 5.936536 5.481797 42 H 4.144966 2.665426 1.087058 2.177443 2.910827 43 H 3.901378 3.166775 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757726 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358885 1.332417 0.000000 21 C 2.635818 3.734201 4.061904 3.636023 2.650331 22 C 3.089249 4.138357 4.658947 4.589424 3.875577 23 C 4.716434 5.575377 6.319393 6.622352 6.135453 24 C 4.823216 5.569127 6.005620 6.185512 5.771761 25 C 6.079777 6.650968 6.899455 7.103544 6.838594 26 C 7.148086 7.703182 8.065641 8.383424 8.141266 27 C 8.356078 8.808109 9.037501 9.355281 9.204743 28 C 8.637544 8.994280 8.997961 9.221553 9.153029 29 C 7.788387 8.122718 7.979185 8.084478 8.025689 30 C 6.477174 6.911397 6.863742 6.943184 6.785750 31 C 10.003776 10.288760 10.209188 10.437012 10.436832 32 H 5.549843 6.165089 6.837442 6.435436 5.622504 33 H 5.552809 6.155674 6.029540 4.912422 3.901305 34 H 1.082984 2.110058 3.400789 3.840445 3.432865 35 H 3.303887 2.190824 1.088551 2.162303 3.331274 36 H 3.477959 4.390087 4.380177 3.704262 2.727367 37 H 5.537898 6.339843 7.173456 7.582872 7.140240 38 H 7.195785 7.822120 8.368186 8.753425 8.450753 39 H 9.216344 9.667281 9.968826 10.346825 10.198965 40 H 8.288026 8.536841 8.212820 8.232692 8.247351 41 H 5.933056 6.345990 6.148418 6.087897 5.927087 42 H 4.315276 5.254618 5.273155 4.257592 2.956523 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100122 4.722893 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450744 6.306169 5.207418 4.267474 2.792397 29 C 6.488814 5.518152 4.955108 3.765077 2.422233 30 C 5.126966 4.131831 3.774138 2.485891 1.400733 31 C 8.831632 7.726843 6.621236 5.705456 4.230391 32 H 6.299060 7.326567 9.052291 9.464432 10.893419 33 H 5.004851 6.456654 8.791248 8.601191 9.775384 34 H 2.959505 3.056486 4.259511 4.668574 6.013080 35 H 4.878535 5.282690 6.697694 6.297038 7.005653 36 H 1.085497 2.132421 4.487384 3.914012 4.948108 37 H 4.931588 3.482929 1.080120 2.212842 2.945401 38 H 6.296688 4.842542 2.719403 2.734984 2.162687 39 H 8.230263 6.869666 5.065783 4.654205 3.406304 40 H 6.950393 6.155808 5.898612 4.635087 3.406622 41 H 4.470042 3.733611 4.042138 2.677023 2.147235 42 H 2.751391 4.143562 6.477291 6.201098 7.347419 43 H 3.086802 4.116133 6.092355 6.138944 7.417123 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916720 13.236436 13.617328 12.743345 11.368032 33 H 11.057348 12.179740 12.161523 11.017327 9.768092 34 H 6.935189 8.214497 8.668370 7.962454 6.634590 35 H 8.116862 8.972579 8.855223 7.858313 6.870070 36 H 6.270263 7.334719 7.315592 6.227761 4.936397 37 H 2.909418 4.244468 5.283009 5.313749 4.315815 38 H 1.084508 2.132987 3.385667 3.874938 3.404069 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611585 9.726733 9.747613 8.659227 7.390352 43 H 8.515327 9.731458 9.979223 9.069442 7.753345 31 32 33 34 35 31 C 0.000000 32 H 15.030025 0.000000 33 H 13.451979 4.168720 0.000000 34 H 10.064643 5.530143 6.128870 0.000000 35 H 9.980242 7.868273 7.020491 4.186041 0.000000 36 H 8.634861 6.864902 4.859381 3.970496 5.126492 37 H 6.625234 9.746614 9.768505 4.953098 7.493749 38 H 4.586467 11.771435 11.271265 6.822076 8.480812 39 H 2.674091 14.050132 13.159979 8.994035 9.885041 40 H 2.674128 13.217766 11.199103 8.582417 8.028821 41 H 4.600056 10.739630 8.883717 6.241567 6.196546 42 H 11.056254 5.194192 2.568073 4.799454 6.245792 43 H 11.341552 4.809056 3.515615 4.756482 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622022 2.243464 0.000000 39 H 8.335055 4.695110 2.459674 0.000000 40 H 6.548271 6.336512 4.959113 4.301788 0.000000 41 H 4.130390 4.790745 4.296397 4.958220 2.482533 42 H 2.486073 7.483298 8.843436 10.695982 8.924196 43 H 3.240737 6.969152 8.548222 10.602463 9.506635 41 42 43 41 H 0.000000 42 H 6.570488 0.000000 43 H 7.122575 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637680 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2477571067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000096 0.000068 -0.000046 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1927 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000136 -0.000000171 -0.000001031 2 9 0.000000020 0.000001473 0.000000064 3 9 0.000000061 0.000001328 0.000000979 4 8 0.000000046 0.000001003 -0.000000882 5 1 0.000000008 0.000001310 -0.000001026 6 7 0.000000137 0.000002591 -0.000000186 7 7 0.000000068 0.000002139 -0.000000564 8 7 0.000000180 0.000001480 -0.000000232 9 7 -0.000000154 -0.000000763 0.000000008 10 7 -0.000000191 -0.000003867 0.000000691 11 6 0.000000184 0.000002632 -0.000000497 12 6 0.000000029 0.000001922 0.000000472 13 6 -0.000000095 0.000001074 -0.000000121 14 6 0.000000177 0.000000467 -0.000000320 15 6 0.000000013 0.000001219 0.000000173 16 6 -0.000000049 0.000001068 -0.000000142 17 6 0.000000297 0.000001596 0.000000389 18 6 0.000000135 0.000001026 0.000000905 19 6 0.000000173 0.000001507 0.000001302 20 6 0.000000261 0.000001001 0.000000744 21 6 0.000000014 0.000000278 0.000000130 22 6 -0.000000016 -0.000000359 -0.000000295 23 6 -0.000000067 -0.000000723 -0.000000897 24 6 -0.000000080 -0.000001071 -0.000000442 25 6 -0.000000091 -0.000001599 -0.000000115 26 6 -0.000000076 -0.000002032 -0.000000670 27 6 -0.000000163 -0.000002604 -0.000000256 28 6 -0.000000151 -0.000002895 0.000000206 29 6 -0.000000126 -0.000002368 0.000000784 30 6 -0.000000118 -0.000002072 0.000000333 31 6 -0.000000204 -0.000003273 0.000000814 32 1 0.000000108 0.000002942 -0.000000858 33 1 0.000000206 0.000001936 0.000000669 34 1 -0.000000012 0.000001010 -0.000000570 35 1 0.000000214 0.000001206 0.000001173 36 1 0.000000027 0.000000082 0.000000428 37 1 -0.000000179 -0.000001080 -0.000001389 38 1 -0.000000246 -0.000002028 -0.000001064 39 1 -0.000000277 -0.000002961 -0.000000598 40 1 -0.000000055 -0.000002510 0.000001213 41 1 -0.000000012 -0.000001515 0.000000759 42 1 0.000000058 0.000000863 0.000000343 43 1 0.000000078 0.000000740 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003867 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000053 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 46 66 73 74 76 85 106 108 113 114 132 DE= 1.14D-11 DEPred=-3.23D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00009 0.00156 0.00248 0.00313 0.00704 Eigenvalues --- 0.00776 0.01247 0.01513 0.01563 0.01646 Eigenvalues --- 0.01719 0.01833 0.01924 0.01968 0.02036 Eigenvalues --- 0.02093 0.02101 0.02136 0.02149 0.02174 Eigenvalues --- 0.02191 0.02206 0.02223 0.02270 0.02332 Eigenvalues --- 0.02469 0.02508 0.02542 0.02589 0.02698 Eigenvalues --- 0.03031 0.03392 0.04118 0.05336 0.05682 Eigenvalues --- 0.05779 0.06045 0.06681 0.06836 0.07556 Eigenvalues --- 0.07784 0.07928 0.09053 0.10554 0.11874 Eigenvalues --- 0.12904 0.13209 0.14406 0.14992 0.15710 Eigenvalues --- 0.15925 0.15990 0.15997 0.16024 0.16054 Eigenvalues --- 0.16165 0.17226 0.18472 0.19889 0.20584 Eigenvalues --- 0.21527 0.21982 0.22193 0.22661 0.23051 Eigenvalues --- 0.23873 0.24106 0.24390 0.24733 0.25010 Eigenvalues --- 0.25627 0.26526 0.26891 0.27477 0.28839 Eigenvalues --- 0.29305 0.30107 0.30412 0.31641 0.32712 Eigenvalues --- 0.33101 0.33251 0.34344 0.34586 0.34869 Eigenvalues --- 0.34929 0.35291 0.35327 0.35394 0.35416 Eigenvalues --- 0.35469 0.35515 0.35567 0.35818 0.35947 Eigenvalues --- 0.36177 0.36341 0.38742 0.40242 0.41866 Eigenvalues --- 0.42598 0.44308 0.45138 0.45852 0.45952 Eigenvalues --- 0.46802 0.47223 0.47831 0.49493 0.50016 Eigenvalues --- 0.50888 0.51653 0.51925 0.52612 0.54012 Eigenvalues --- 0.54797 0.55573 0.56352 0.59287 0.60970 Eigenvalues --- 0.63984 0.69455 1.29607 Eigenvalue 1 is 8.63D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.49521 0.48360 0.47876 0.46714 0.06856 D76 D75 D83 D90 D99 1 -0.06469 -0.06423 0.05954 0.05701 -0.05551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.45671100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57317 0.42683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.363004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636920 5.304881 7.292634 2 9 0 -1.112326 7.928914 3.839635 3 9 0 3.889889 9.619471 3.879522 4 8 0 3.111918 5.625454 4.902900 5 1 0 3.255990 5.387752 3.965294 6 7 0 5.261644 7.451523 0.951909 7 7 0 4.353232 6.048887 2.459972 8 7 0 4.952814 7.085684 3.083765 9 7 0 2.052646 7.543062 8.479017 10 7 0 -0.385717 9.409317 15.450006 11 6 0 4.561673 6.314315 1.182953 12 6 0 5.485901 7.911107 2.171143 13 6 0 4.938236 7.172793 4.535976 14 6 0 3.537417 6.927711 5.062588 15 6 0 2.418962 8.006989 4.925736 16 6 0 1.062359 7.512962 4.591960 17 6 0 0.117051 8.365555 4.152990 18 6 0 0.347504 9.796685 4.257189 19 6 0 1.635676 10.182250 4.203031 20 6 0 2.660485 9.346052 4.363888 21 6 0 3.072429 7.578965 6.295718 22 6 0 2.291769 6.919472 7.363196 23 6 0 1.000786 5.525853 8.868913 24 6 0 1.320363 6.766157 9.350003 25 6 0 0.952477 7.318226 10.667600 26 6 0 0.308897 6.531161 11.632057 27 6 0 -0.038623 7.064150 12.862981 28 6 0 0.260169 8.402505 13.146013 29 6 0 0.906714 9.198278 12.194205 30 6 0 1.248538 8.654624 10.964991 31 6 0 -0.097622 8.960183 14.422262 32 1 0 4.195780 5.665614 0.400361 33 1 0 6.012009 8.816014 2.438625 34 1 0 0.832097 6.462155 4.717016 35 1 0 -0.482313 10.433334 4.558892 36 1 0 3.700066 8.372163 6.689689 37 1 0 0.433137 4.738977 9.343530 38 1 0 0.080385 5.490906 11.427581 39 1 0 -0.536110 6.451652 13.606319 40 1 0 1.136035 10.233560 12.420372 41 1 0 1.748805 9.261413 10.219823 42 1 0 5.324484 8.148094 4.821100 43 1 0 5.582453 6.391182 4.947643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134891 0.000000 3 F 5.944821 5.280314 0.000000 4 O 2.826520 4.927545 4.195798 0.000000 5 H 3.701276 5.055243 4.279793 0.977938 0.000000 6 N 7.612587 7.013868 3.892637 4.854500 4.166807 7 N 5.593435 5.942247 3.870256 2.772734 1.976622 8 N 5.646325 6.169951 2.860614 2.971602 2.557201 9 N 2.567058 5.629368 5.370502 4.193792 5.144617 10 N 9.353084 11.726904 12.336981 11.738506 12.701717 11 C 6.848455 6.469865 4.318197 4.051459 3.210101 12 C 6.916410 6.805937 2.895569 4.280479 3.815599 13 C 4.689024 6.137256 2.741569 2.421638 2.518333 14 C 3.349413 4.911021 2.961327 1.379283 1.911734 15 C 3.676300 3.695362 2.420390 2.480408 2.912640 16 C 3.535446 2.338431 3.597204 2.803581 3.117891 17 C 4.640592 1.341720 3.985147 4.127923 4.330759 18 C 5.572506 2.407077 3.566865 5.045602 5.289913 19 C 5.773594 3.572267 2.345816 4.840817 5.066473 20 C 5.094733 4.064139 1.349371 3.786447 4.022641 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002231 4.688280 2.898307 3.849886 23 C 1.714104 5.961005 7.070973 4.494003 5.399120 24 C 2.543286 6.134666 6.683564 4.928246 5.885724 25 C 3.989037 7.159431 7.746104 6.384390 7.345326 26 C 4.700851 8.043347 9.080912 7.345665 8.292888 27 C 6.077108 9.128056 10.132394 8.680936 9.635020 28 C 6.764079 9.418954 10.026153 9.153874 10.116782 29 C 6.302154 8.688305 8.843681 8.413747 9.367720 30 C 4.985762 7.541288 7.623093 7.028301 7.981107 31 C 8.197650 10.681064 11.290893 10.584886 11.548036 32 H 7.360796 6.717673 5.275520 4.631331 3.697183 33 H 7.418279 7.314774 2.687959 4.966171 4.656108 34 H 2.936125 2.588814 4.474387 2.435612 2.755846 35 H 6.185913 2.680739 4.498896 6.012699 6.307548 36 H 3.745442 5.610560 3.080397 3.329106 4.065247 37 H 2.444487 6.546526 8.100848 5.261265 6.108586 38 H 4.422126 8.058745 9.409069 7.195816 8.110539 39 H 6.774936 9.894566 11.146081 9.473131 10.414474 40 H 7.129970 9.164909 8.994829 9.036103 9.973184 41 H 4.922916 7.118175 6.701632 6.583916 7.509726 42 H 5.271666 6.514893 2.260439 3.356464 3.553949 43 H 4.716594 6.957900 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614693 6.142386 0.000000 10 N 15.681851 14.229938 13.668325 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414425 12 C 1.322135 2.198687 1.341038 7.191103 14.596189 13 C 3.609407 2.432117 1.454894 4.900132 12.347573 14 C 4.488320 2.865571 2.438041 3.775604 11.377514 15 C 4.917386 3.695343 3.265282 3.602113 10.981485 16 C 5.557674 4.185539 4.194385 4.011332 11.117115 17 C 6.127740 5.116492 5.115263 4.810149 11.356267 18 C 6.369727 5.772507 5.471319 5.080370 11.223495 19 C 5.583395 5.244813 4.673851 5.042146 11.453293 20 C 4.690081 4.166724 3.464498 4.533710 11.497190 21 C 5.776261 4.323718 3.754439 2.409988 9.955399 22 C 7.085748 5.389727 5.042054 1.300423 8.874951 23 C 9.194676 7.251689 7.177711 2.308151 7.766239 24 C 9.302225 7.562097 7.250002 1.377838 6.863457 25 C 10.629268 8.974493 8.577373 2.459842 5.388398 26 C 11.808570 10.035755 9.744062 3.742495 4.831460 27 C 13.042871 11.337625 10.979433 4.880769 3.508986 28 C 13.214207 11.682644 11.180508 5.072718 2.596002 29 C 12.182191 10.795946 10.189902 4.225580 3.509296 30 C 10.854228 9.421483 8.848557 2.839407 4.832775 31 C 14.575602 13.091300 12.553173 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566359 16.170877 33 H 2.152953 3.226297 2.128883 7.333710 14.511339 34 H 5.897098 4.202789 4.476227 4.100091 11.196692 35 H 7.409086 6.856481 6.551592 5.490634 10.939576 36 H 6.017326 4.869779 4.028286 2.569649 9.721753 37 H 10.054436 8.029096 8.069645 3.351580 7.731213 38 H 11.850281 9.949201 9.793016 4.098194 5.634811 39 H 13.955206 12.178216 11.885050 5.846543 3.488493 40 H 12.501440 11.272596 10.566416 4.859345 3.489096 41 H 10.075215 8.793103 8.119285 2.464844 5.650918 42 H 3.931895 3.305288 2.070069 4.944829 12.131394 43 H 4.146460 2.795829 2.086341 5.124155 12.451017 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622721 1.516470 0.000000 15 C 4.633010 4.123481 2.682264 1.560293 0.000000 16 C 5.030237 5.058320 3.891180 2.586488 1.481837 17 C 5.725676 5.740974 4.981283 3.820165 2.454485 18 C 6.271925 5.857483 5.295031 4.365229 2.817961 19 C 5.713427 4.910284 4.480468 3.866198 2.422313 20 C 4.787931 3.853591 3.152907 2.665627 1.472106 21 C 5.473348 4.790331 2.596710 1.470019 1.577046 22 C 6.611662 6.176020 3.880867 2.616200 2.672093 23 C 8.507383 8.406296 6.081963 4.784121 4.869898 24 C 8.798350 8.378463 6.035662 4.829426 4.724481 25 C 10.197679 9.648483 7.314659 6.184705 5.966068 26 C 11.283479 10.872649 8.496872 7.330656 7.183674 27 C 12.575691 12.064538 9.701543 8.582121 8.362327 28 C 12.883255 12.165423 9.875689 8.846306 8.508218 29 C 11.955067 11.094482 8.888432 7.933224 7.519089 30 C 10.589720 9.789782 7.559228 6.561979 6.185622 31 C 14.282469 13.504302 11.238028 10.244410 9.870449 32 H 1.080344 3.137247 4.463871 4.874699 5.396123 33 H 3.152567 1.080367 2.872638 4.071177 4.444124 34 H 5.140156 5.498984 4.171111 2.766752 2.224459 35 H 7.335194 6.905255 6.325662 5.357362 3.799884 36 H 5.941484 4.880474 2.758628 2.181824 2.210454 37 H 9.280168 9.329307 7.023671 5.723074 5.842970 38 H 11.212152 10.989023 8.597772 7.384350 7.353476 39 H 13.429306 13.006070 10.618834 9.477109 9.300755 40 H 12.384468 11.373733 9.273010 8.416191 7.922947 41 H 9.912751 8.976105 6.844043 5.936529 5.481792 42 H 4.144965 2.665425 1.087058 2.177444 2.910828 43 H 3.901383 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734202 4.061908 3.636027 2.650332 22 C 3.089244 4.138354 4.658949 4.589426 3.875577 23 C 4.716431 5.575377 6.319398 6.622355 6.135453 24 C 4.823200 5.569110 6.005607 6.185503 5.771753 25 C 6.079753 6.650938 6.899429 7.103524 6.838579 26 C 7.148049 7.703133 8.065595 8.383390 8.141245 27 C 8.356038 8.808055 9.037450 9.355242 9.204718 28 C 8.637512 8.994238 8.997920 9.221521 9.153006 29 C 7.788366 8.122693 7.979163 8.084458 8.025673 30 C 6.477158 6.911381 6.863730 6.943171 6.785738 31 C 10.003741 10.288713 10.209142 10.436975 10.436807 32 H 5.549822 6.165057 6.837404 6.435405 5.622481 33 H 5.552823 6.155687 6.029553 4.912436 3.901319 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390089 4.380182 3.704267 2.727368 37 H 5.537899 6.339849 7.173466 7.582879 7.140242 38 H 7.195742 7.822061 8.368131 8.753387 8.450730 39 H 9.216298 9.667217 9.968764 10.346780 10.198937 40 H 8.288010 8.536825 8.212807 8.232677 8.247337 41 H 5.933054 6.345995 6.148429 6.087901 5.927083 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587728 2.539726 1.475189 0.000000 26 C 6.100125 4.722895 3.020648 2.507201 1.401372 27 C 7.285096 5.974888 4.404464 3.778446 2.422092 28 C 7.450743 6.306168 5.207420 4.267474 2.792397 29 C 6.488810 5.518151 4.955111 3.765077 2.422233 30 C 5.126962 4.131829 3.774139 2.485890 1.400732 31 C 8.831631 7.726843 6.621238 5.705457 4.230391 32 H 6.299052 7.326561 9.052287 9.464424 10.893408 33 H 5.004856 6.456660 8.791253 8.601198 9.775391 34 H 2.959502 3.056477 4.259503 4.668553 6.013052 35 H 4.878542 5.282696 6.697703 6.297029 7.005628 36 H 1.085497 2.132422 4.487384 3.914015 4.948112 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296693 4.842546 2.719401 2.734985 2.162687 39 H 8.230266 6.869668 5.065784 4.654206 3.406305 40 H 6.950388 6.155805 5.898615 4.635086 3.406622 41 H 4.470036 3.733606 4.042140 2.677023 2.147235 42 H 2.751391 4.143564 6.477291 6.201104 7.347427 43 H 3.086803 4.116137 6.092358 6.138957 7.417142 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916712 13.236425 13.617315 12.743329 11.368018 33 H 11.057361 12.179752 12.161530 11.017328 9.768093 34 H 6.935148 8.214456 8.668336 7.962430 6.634571 35 H 8.116812 8.972522 8.855179 7.858293 6.870063 36 H 6.270273 7.334727 7.315596 6.227759 4.936394 37 H 2.909418 4.244469 5.283014 5.313755 4.315820 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874163 3.393574 2.147391 1.083391 42 H 8.611603 9.726751 9.747624 8.659229 7.390352 43 H 8.515361 9.731493 9.979248 9.069454 7.753352 31 32 33 34 35 31 C 0.000000 32 H 15.030009 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064607 5.530132 6.128884 0.000000 35 H 9.980192 7.868233 7.020504 4.186041 0.000000 36 H 8.634865 6.864895 4.859386 3.970493 5.126501 37 H 6.625239 9.746610 9.768509 4.953094 7.493764 38 H 4.586467 11.771431 11.271285 6.822029 8.480750 39 H 2.674091 14.050123 13.159995 8.993987 9.884969 40 H 2.674129 13.217747 11.199100 8.582399 8.028812 41 H 4.600057 10.739613 8.883712 6.241561 6.196566 42 H 11.056266 5.194191 2.568073 4.799455 6.245795 43 H 11.341579 4.809063 3.515609 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622036 2.243458 0.000000 39 H 8.335066 4.695110 2.459674 0.000000 40 H 6.548266 6.336519 4.959113 4.301787 0.000000 41 H 4.130380 4.790751 4.296397 4.958220 2.482533 42 H 2.486073 7.483296 8.843462 10.696006 8.924192 43 H 3.240739 6.969151 8.548266 10.602506 9.506639 41 42 43 41 H 0.000000 42 H 6.570477 0.000000 43 H 7.122568 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487123741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000062 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2005 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2007 1920. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 -0.000000206 -0.000001063 2 9 0.000000102 0.000001528 0.000000081 3 9 0.000000119 0.000001318 0.000000994 4 8 -0.000000012 0.000000939 -0.000000966 5 1 0.000000002 0.000001337 -0.000000915 6 7 0.000000239 0.000002695 -0.000000189 7 7 0.000000093 0.000002036 -0.000000622 8 7 0.000000100 0.000001598 -0.000000158 9 7 -0.000000024 -0.000000768 0.000000025 10 7 -0.000000187 -0.000003840 0.000000791 11 6 0.000000145 0.000002562 -0.000000381 12 6 0.000000037 0.000001934 0.000000279 13 6 -0.000000016 0.000001008 -0.000000125 14 6 0.000000026 0.000000700 -0.000000215 15 6 0.000000153 0.000000924 0.000000192 16 6 0.000000039 0.000001132 -0.000000080 17 6 0.000000125 0.000001359 0.000000247 18 6 0.000000194 0.000001306 0.000000985 19 6 0.000000178 0.000001321 0.000001180 20 6 0.000000146 0.000001104 0.000000790 21 6 0.000000017 0.000000283 0.000000032 22 6 0.000000006 -0.000000246 -0.000000326 23 6 -0.000000091 -0.000000730 -0.000000959 24 6 -0.000000144 -0.000001121 -0.000000388 25 6 -0.000000113 -0.000001682 -0.000000137 26 6 -0.000000112 -0.000002074 -0.000000642 27 6 -0.000000165 -0.000002614 -0.000000222 28 6 -0.000000161 -0.000002861 0.000000266 29 6 -0.000000118 -0.000002350 0.000000744 30 6 -0.000000114 -0.000001901 0.000000436 31 6 -0.000000172 -0.000003358 0.000000577 32 1 0.000000130 0.000002940 -0.000000830 33 1 0.000000177 0.000001929 0.000000695 34 1 0.000000025 0.000001055 -0.000000589 35 1 0.000000199 0.000001176 0.000001242 36 1 -0.000000005 0.000000069 0.000000423 37 1 -0.000000182 -0.000001050 -0.000001348 38 1 -0.000000217 -0.000002027 -0.000001056 39 1 -0.000000235 -0.000002980 -0.000000612 40 1 -0.000000072 -0.000002520 0.000001187 41 1 -0.000000051 -0.000001520 0.000000764 42 1 0.000000067 0.000000832 0.000000350 43 1 0.000000026 0.000000763 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003840 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 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 43 44 46 66 73 74 76 85 106 108 113 114 133 DE= 1.96D-11 DEPred=-1.36D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00010 0.00178 0.00225 0.00314 0.00720 Eigenvalues --- 0.00798 0.01187 0.01518 0.01548 0.01651 Eigenvalues --- 0.01715 0.01836 0.01925 0.01971 0.02051 Eigenvalues --- 0.02092 0.02099 0.02143 0.02155 0.02173 Eigenvalues --- 0.02191 0.02206 0.02223 0.02275 0.02334 Eigenvalues --- 0.02492 0.02502 0.02537 0.02593 0.02705 Eigenvalues --- 0.02969 0.03312 0.04159 0.05259 0.05706 Eigenvalues --- 0.05741 0.06002 0.06685 0.06840 0.07553 Eigenvalues --- 0.07744 0.07961 0.09091 0.10464 0.11966 Eigenvalues --- 0.12827 0.13615 0.14431 0.14959 0.15652 Eigenvalues --- 0.15915 0.15977 0.16004 0.16025 0.16050 Eigenvalues --- 0.16139 0.17158 0.18504 0.20146 0.20546 Eigenvalues --- 0.21372 0.21930 0.22575 0.22661 0.23160 Eigenvalues --- 0.23874 0.24159 0.24471 0.24600 0.24944 Eigenvalues --- 0.25761 0.26461 0.27208 0.27717 0.28876 Eigenvalues --- 0.29344 0.30155 0.30610 0.31683 0.32642 Eigenvalues --- 0.33135 0.33634 0.34274 0.34551 0.34838 Eigenvalues --- 0.34925 0.35299 0.35334 0.35400 0.35453 Eigenvalues --- 0.35483 0.35514 0.35595 0.35837 0.35966 Eigenvalues --- 0.36179 0.36641 0.38677 0.40435 0.41880 Eigenvalues --- 0.42653 0.44053 0.45417 0.45633 0.45979 Eigenvalues --- 0.46649 0.47115 0.47758 0.49474 0.49747 Eigenvalues --- 0.50713 0.51497 0.51789 0.52576 0.53889 Eigenvalues --- 0.54882 0.56134 0.56548 0.59380 0.61068 Eigenvalues --- 0.63978 0.69697 1.29867 Eigenvalue 1 is 9.54D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50509 0.49989 0.48264 0.47744 0.06703 D90 D83 D99 D4 D84 1 0.06186 0.06022 -0.05228 -0.04984 0.03867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.79910033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44878 0.55122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 -0.00000 2.94853 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 -0.00000 0.00000 0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 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0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.115155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636897 5.304890 7.292627 2 9 0 -1.112325 7.928925 3.839620 3 9 0 3.889891 9.619470 3.879518 4 8 0 3.111911 5.625455 4.902899 5 1 0 3.255988 5.387752 3.965295 6 7 0 5.261655 7.451515 0.951914 7 7 0 4.353239 6.048880 2.459976 8 7 0 4.952817 7.085679 3.083770 9 7 0 2.052643 7.543064 8.479017 10 7 0 -0.385705 9.409305 15.450017 11 6 0 4.561686 6.314306 1.182958 12 6 0 5.485905 7.911101 2.171149 13 6 0 4.938233 7.172791 4.535981 14 6 0 3.537412 6.927711 5.062587 15 6 0 2.418959 8.006991 4.925731 16 6 0 1.062356 7.512967 4.591950 17 6 0 0.117052 8.365563 4.152978 18 6 0 0.347507 9.796692 4.257180 19 6 0 1.635680 10.182255 4.203026 20 6 0 2.660487 9.346054 4.363883 21 6 0 3.072421 7.578967 6.295715 22 6 0 2.291759 6.919476 7.363193 23 6 0 1.000769 5.525862 8.868909 24 6 0 1.320357 6.766161 9.350002 25 6 0 0.952477 7.318227 10.667602 26 6 0 0.308921 6.531153 11.632067 27 6 0 -0.038596 7.064139 12.862993 28 6 0 0.260176 8.402500 13.146020 29 6 0 0.906699 9.198281 12.194204 30 6 0 1.248519 8.654630 10.964988 31 6 0 -0.097612 8.960174 14.422271 32 1 0 4.195797 5.665603 0.400365 33 1 0 6.012011 8.816010 2.438631 34 1 0 0.832091 6.462160 4.717003 35 1 0 -0.482309 10.433343 4.558881 36 1 0 3.700057 8.372165 6.689687 37 1 0 0.433113 4.738989 9.343524 38 1 0 0.080425 5.490893 11.427596 39 1 0 -0.536065 6.451634 13.606338 40 1 0 1.136005 10.233568 12.420366 41 1 0 1.748769 9.261426 10.219813 42 1 0 5.324480 8.148093 4.821104 43 1 0 5.582449 6.391181 4.947652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134885 0.000000 3 F 5.944821 5.280313 0.000000 4 O 2.826522 4.927546 4.195797 0.000000 5 H 3.701278 5.055247 4.279793 0.977938 0.000000 6 N 7.612588 7.013871 3.892637 4.854500 4.166807 7 N 5.593438 5.942254 3.870259 2.772735 1.976623 8 N 5.646327 6.169954 2.860615 2.971602 2.557200 9 N 2.567058 5.629380 5.370506 4.193792 5.144618 10 N 9.353083 11.726927 12.336991 11.738507 12.701719 11 C 6.848457 6.469872 4.318200 4.051459 3.210101 12 C 6.916411 6.805936 2.895567 4.280477 3.815598 13 C 4.689027 6.137256 2.741569 2.421638 2.518332 14 C 3.349415 4.911022 2.961328 1.379283 1.911733 15 C 3.676299 3.695362 2.420390 2.480407 2.912640 16 C 3.535443 2.338431 3.597203 2.803581 3.117893 17 C 4.640587 1.341720 3.985145 4.127924 4.330763 18 C 5.572500 2.407077 3.566864 5.045603 5.289917 19 C 5.773589 3.572267 2.345816 4.840817 5.066476 20 C 5.094731 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864871 3.266484 2.399522 3.204057 22 C 1.743763 5.002234 4.688282 2.898308 3.849887 23 C 1.714104 5.961009 7.070974 4.494005 5.399122 24 C 2.543286 6.134678 6.683568 4.928246 5.885725 25 C 3.989037 7.159448 7.746109 6.384390 7.345327 26 C 4.700849 8.043379 9.080918 7.345662 8.292887 27 C 6.077106 9.128089 10.132401 8.680934 9.635019 28 C 6.764078 9.418976 10.026161 9.153874 10.116783 29 C 6.302154 8.688314 8.843690 8.413750 9.367723 30 C 4.985763 7.541293 7.623099 7.028304 7.981110 31 C 8.197649 10.681087 11.290903 10.584887 11.548038 32 H 7.360798 6.717683 5.275523 4.631331 3.697183 33 H 7.418279 7.314770 2.687954 4.966169 4.656106 34 H 2.936125 2.588814 4.474385 2.435613 2.755847 35 H 6.185906 2.680740 4.498895 6.012699 6.307551 36 H 3.745443 5.610559 3.080399 3.329106 4.065248 37 H 2.444487 6.546528 8.100850 5.261267 6.108589 38 H 4.422123 8.058786 9.409074 7.195811 8.110535 39 H 6.774934 9.894607 11.146089 9.473128 10.414472 40 H 7.129970 9.164910 8.994837 9.036107 9.973189 41 H 4.922917 7.118166 6.701638 6.583922 7.509731 42 H 5.271669 6.514891 2.260438 3.356464 3.553949 43 H 4.716599 6.957901 3.798356 2.586870 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142385 0.000000 10 N 15.681856 14.229941 13.668326 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414431 12 C 1.322135 2.198686 1.341038 7.191101 14.596191 13 C 3.609407 2.432117 1.454894 4.900129 12.347571 14 C 4.488320 2.865573 2.438041 3.775604 11.377515 15 C 4.917387 3.695347 3.265283 3.602118 10.981495 16 C 5.557675 4.185544 4.194386 4.011342 11.117131 17 C 6.127743 5.116499 5.115265 4.810158 11.356287 18 C 6.369732 5.772515 5.471322 5.080378 11.223515 19 C 5.583401 5.244821 4.673854 5.042151 11.453308 20 C 4.690083 4.166729 3.464500 4.533715 11.497203 21 C 5.776262 4.323721 3.754439 2.409988 9.955401 22 C 7.085749 5.389729 5.042055 1.300423 8.874953 23 C 9.194677 7.251692 7.177712 2.308151 7.766237 24 C 9.302227 7.562099 7.250002 1.377838 6.863457 25 C 10.629269 8.974495 8.577372 2.459842 5.388398 26 C 11.808569 10.035754 9.744057 3.742494 4.831460 27 C 13.042872 11.337625 10.979430 4.880769 3.508986 28 C 13.214211 11.682646 11.180508 5.072720 2.596002 29 C 12.182197 10.795952 10.189905 4.225583 3.509296 30 C 10.854233 9.421489 8.848560 2.839410 4.832775 31 C 14.575606 13.091303 12.553173 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170884 33 H 2.152953 3.226296 2.128882 7.333706 14.511339 34 H 5.897096 4.202791 4.476227 4.100103 11.196709 35 H 7.409091 6.856489 6.551595 5.490642 10.939599 36 H 6.017327 4.869781 4.028287 2.569646 9.721753 37 H 10.054438 8.029099 8.069647 3.351580 7.731208 38 H 11.850278 9.949196 9.793007 4.098191 5.634811 39 H 13.955205 12.178214 11.885044 5.846542 3.488493 40 H 12.501448 11.272603 10.566423 4.859349 3.489097 41 H 10.075222 8.793111 8.119293 2.464849 5.650919 42 H 3.931895 3.305288 2.070069 4.944825 12.131392 43 H 4.146461 2.795829 2.086341 5.124148 12.451008 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633013 4.123479 2.682264 1.560293 0.000000 16 C 5.030241 5.058318 3.891180 2.586489 1.481837 17 C 5.725683 5.740973 4.981284 3.820166 2.454485 18 C 6.271934 5.857484 5.295031 4.365229 2.817961 19 C 5.713436 4.910285 4.480468 3.866198 2.422313 20 C 4.787936 3.853591 3.152906 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611664 6.176020 3.880867 2.616200 2.672095 23 C 8.507386 8.406296 6.081963 4.784122 4.869899 24 C 8.798352 8.378462 6.035659 4.829426 4.724486 25 C 10.197682 9.648482 7.314656 6.184705 5.966075 26 C 11.283480 10.872645 8.496863 7.330653 7.183683 27 C 12.575693 12.064535 9.701534 8.582119 8.362337 28 C 12.883260 12.165423 9.875686 8.846307 8.508226 29 C 11.955073 11.094485 8.888434 7.933227 7.519096 30 C 10.589726 9.789785 7.559230 6.561982 6.185627 31 C 14.282474 13.504303 11.238025 10.244412 9.870459 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872637 4.071175 4.444120 34 H 5.140156 5.498981 4.171111 2.766753 2.224459 35 H 7.335203 6.905255 6.325662 5.357362 3.799884 36 H 5.941486 4.880474 2.758628 2.181824 2.210454 37 H 9.280171 9.329307 7.023672 5.723075 5.842972 38 H 11.212150 10.989015 8.597758 7.384344 7.353485 39 H 13.429307 13.006065 10.618822 9.477106 9.300766 40 H 12.384476 11.373739 9.273016 8.416196 7.922952 41 H 9.912758 8.976111 6.844051 5.936535 5.481794 42 H 4.144965 2.665424 1.087058 2.177443 2.910826 43 H 3.901383 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061907 3.636025 2.650332 22 C 3.089248 4.138356 4.658949 4.589425 3.875578 23 C 4.716435 5.575380 6.319398 6.622355 6.135454 24 C 4.823209 5.569119 6.005614 6.185507 5.771757 25 C 6.079765 6.650952 6.899441 7.103532 6.838586 26 C 7.148068 7.703158 8.065619 8.383406 8.141255 27 C 8.356058 8.808081 9.037475 9.355260 9.204730 28 C 8.637527 8.994256 8.997937 9.221534 9.153017 29 C 7.788375 8.122701 7.979170 8.084464 8.025680 30 C 6.477165 6.911385 6.863732 6.943174 6.785743 31 C 10.003756 10.288732 10.209161 10.436990 10.436819 32 H 5.549828 6.165067 6.837416 6.435416 5.622488 33 H 5.552818 6.155683 6.029549 4.912432 3.901315 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390087 4.380178 3.704263 2.727367 37 H 5.537902 6.339850 7.173464 7.582878 7.140242 38 H 7.195765 7.822093 8.368161 8.753406 8.450741 39 H 9.216321 9.667248 9.968795 10.346801 10.198950 40 H 8.288015 8.536827 8.212807 8.232678 8.247342 41 H 5.933053 6.345988 6.148418 6.087894 5.927083 42 H 4.315275 5.254616 5.273153 4.257591 2.956521 43 H 4.670778 5.865173 6.283222 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100123 4.722894 3.020647 2.507200 1.401372 27 C 7.285095 5.974888 4.404462 3.778445 2.422092 28 C 7.450745 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518153 4.955109 3.765077 2.422233 30 C 5.126965 4.131832 3.774138 2.485891 1.400732 31 C 8.831633 7.726844 6.621236 5.705457 4.230391 32 H 6.299055 7.326563 9.052291 9.464428 10.893413 33 H 5.004854 6.456658 8.791251 8.601195 9.775388 34 H 2.959505 3.056483 4.259511 4.668566 6.013067 35 H 4.878540 5.282696 6.697703 6.297036 7.005642 36 H 1.085497 2.132421 4.487383 3.914013 4.948110 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296689 4.842543 2.719400 2.734984 2.162687 39 H 8.230265 6.869667 5.065782 4.654205 3.406304 40 H 6.950393 6.155808 5.898613 4.635087 3.406622 41 H 4.470041 3.733611 4.042139 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201101 7.347423 43 H 3.086803 4.116136 6.092358 6.138951 7.417135 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916716 13.236430 13.617321 12.743336 11.368024 33 H 11.057354 12.179747 12.161528 11.017330 9.768094 34 H 6.935170 8.214477 8.668352 7.962441 6.634580 35 H 8.116840 8.972552 8.855199 7.858300 6.870064 36 H 6.270267 7.334723 7.315595 6.227762 4.936397 37 H 2.909416 4.244466 5.283009 5.313751 4.315817 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611594 9.726742 9.747621 8.659231 7.390354 43 H 8.515345 9.731477 9.979240 9.069452 7.753352 31 32 33 34 35 31 C 0.000000 32 H 15.030016 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064624 5.530134 6.128879 0.000000 35 H 9.980214 7.868245 7.020500 4.186042 0.000000 36 H 8.634865 6.864897 4.859384 3.970495 5.126497 37 H 6.625235 9.746614 9.768508 4.953100 7.493762 38 H 4.586467 11.771433 11.271274 6.822054 8.480786 39 H 2.674091 14.050127 13.159987 8.994011 9.885007 40 H 2.674129 13.217755 11.199105 8.582406 8.028810 41 H 4.600057 10.739621 8.883717 6.241563 6.196551 42 H 11.056263 5.194190 2.568072 4.799454 6.245792 43 H 11.341570 4.809063 3.515609 4.756483 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622027 2.243458 0.000000 39 H 8.335060 4.695108 2.459674 0.000000 40 H 6.548272 6.336514 4.959113 4.301787 0.000000 41 H 4.130387 4.790748 4.296397 4.958220 2.482533 42 H 2.486073 7.483297 8.843447 10.695994 8.924198 43 H 3.240738 6.969152 8.548243 10.602486 9.506643 41 42 43 41 H 0.000000 42 H 6.570486 0.000000 43 H 7.122576 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482018670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2996 2921. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000040 -0.000000145 -0.000001106 2 9 0.000000252 0.000001607 0.000000102 3 9 0.000000292 0.000001355 0.000000948 4 8 -0.000000060 0.000000823 -0.000000800 5 1 0.000000005 0.000001309 -0.000001024 6 7 0.000000152 0.000002685 0.000000196 7 7 0.000000052 0.000001872 -0.000000648 8 7 0.000000040 0.000001724 -0.000000106 9 7 -0.000000026 -0.000000673 -0.000000156 10 7 -0.000000179 -0.000003804 0.000000765 11 6 0.000000085 0.000002546 -0.000000506 12 6 0.000000270 0.000002083 0.000000094 13 6 0.000000172 0.000000940 -0.000000173 14 6 -0.000000058 0.000000884 -0.000000261 15 6 0.000000142 0.000000816 0.000000227 16 6 0.000000055 0.000001107 -0.000000073 17 6 -0.000000110 0.000001282 0.000000225 18 6 0.000000249 0.000001350 0.000000981 19 6 0.000000184 0.000001129 0.000001136 20 6 -0.000000047 0.000001330 0.000000894 21 6 -0.000000007 0.000000219 0.000000036 22 6 -0.000000069 -0.000000147 -0.000000224 23 6 -0.000000151 -0.000000970 -0.000001054 24 6 -0.000000098 -0.000001090 -0.000000427 25 6 -0.000000137 -0.000001714 -0.000000175 26 6 -0.000000280 -0.000002133 -0.000000411 27 6 -0.000000212 -0.000002529 -0.000000329 28 6 -0.000000177 -0.000002736 0.000000443 29 6 -0.000000125 -0.000002505 0.000000770 30 6 -0.000000020 -0.000001690 0.000000542 31 6 -0.000000114 -0.000003541 0.000000341 32 1 0.000000103 0.000002915 -0.000000830 33 1 0.000000178 0.000001906 0.000000672 34 1 0.000000035 0.000001052 -0.000000539 35 1 0.000000163 0.000001178 0.000001266 36 1 0.000000066 0.000000027 0.000000404 37 1 -0.000000180 -0.000001059 -0.000001360 38 1 -0.000000215 -0.000002000 -0.000001035 39 1 -0.000000243 -0.000002975 -0.000000634 40 1 -0.000000036 -0.000002516 0.000001183 41 1 0.000000005 -0.000001522 0.000000740 42 1 0.000000095 0.000000842 0.000000368 43 1 -0.000000012 0.000000768 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003804 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000055 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 43 44 46 66 73 74 76 85 106 108 113 114 134 DE= -2.41D-11 DEPred=-8.12D-12 R= 2.97D+00 Trust test= 2.97D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00004 0.00118 0.00232 0.00325 0.00597 Eigenvalues --- 0.00770 0.01198 0.01295 0.01555 0.01589 Eigenvalues --- 0.01729 0.01837 0.01936 0.01957 0.01988 Eigenvalues --- 0.02094 0.02095 0.02117 0.02148 0.02174 Eigenvalues --- 0.02188 0.02205 0.02223 0.02278 0.02329 Eigenvalues --- 0.02435 0.02499 0.02542 0.02579 0.02683 Eigenvalues --- 0.02953 0.03289 0.04121 0.05313 0.05677 Eigenvalues --- 0.05807 0.06034 0.06683 0.06838 0.07399 Eigenvalues --- 0.07576 0.08097 0.09064 0.10730 0.11510 Eigenvalues --- 0.12461 0.13117 0.14430 0.14948 0.15631 Eigenvalues --- 0.15945 0.15973 0.16008 0.16020 0.16043 Eigenvalues --- 0.16199 0.17225 0.18461 0.19003 0.20558 Eigenvalues --- 0.21202 0.21892 0.22255 0.22721 0.23354 Eigenvalues --- 0.23939 0.24018 0.24451 0.24703 0.25098 Eigenvalues --- 0.25365 0.25976 0.26932 0.27537 0.28627 Eigenvalues --- 0.29335 0.30029 0.31146 0.31723 0.32752 Eigenvalues --- 0.32955 0.33393 0.34456 0.34532 0.34855 Eigenvalues --- 0.34926 0.35292 0.35328 0.35394 0.35422 Eigenvalues --- 0.35457 0.35526 0.35554 0.35800 0.35940 Eigenvalues --- 0.36170 0.36271 0.38280 0.40249 0.41883 Eigenvalues --- 0.42593 0.43275 0.45218 0.45914 0.46153 Eigenvalues --- 0.47210 0.47391 0.47927 0.49108 0.50254 Eigenvalues --- 0.51321 0.51721 0.51909 0.53113 0.54063 Eigenvalues --- 0.54912 0.55414 0.56758 0.59346 0.61251 Eigenvalues --- 0.63992 0.70397 1.29217 Eigenvalue 1 is 3.57D-05 Eigenvector: D87 D85 D88 D86 D76 1 0.47932 0.47784 0.45137 0.44989 -0.08717 D75 D92 D78 D58 D77 1 -0.08653 0.07558 -0.07472 -0.07456 -0.07408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.63710410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29964 0.70036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 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0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.674635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636911 5.304887 7.292631 2 9 0 -1.112330 7.928926 3.839639 3 9 0 3.889886 9.619469 3.879507 4 8 0 3.111915 5.625455 4.902899 5 1 0 3.255991 5.387751 3.965295 6 7 0 5.261650 7.451513 0.951908 7 7 0 4.353239 6.048879 2.459973 8 7 0 4.952816 7.085680 3.083765 9 7 0 2.052650 7.543065 8.479017 10 7 0 -0.385726 9.409309 15.450008 11 6 0 4.561683 6.314303 1.182954 12 6 0 5.485902 7.911101 2.171141 13 6 0 4.938235 7.172793 4.535976 14 6 0 3.537414 6.927711 5.062586 15 6 0 2.418961 8.006990 4.925730 16 6 0 1.062356 7.512966 4.591954 17 6 0 0.117049 8.365562 4.152992 18 6 0 0.347505 9.796692 4.257198 19 6 0 1.635677 10.182254 4.203034 20 6 0 2.660485 9.346053 4.363882 21 6 0 3.072425 7.578968 6.295714 22 6 0 2.291767 6.919476 7.363194 23 6 0 1.000783 5.525859 8.868913 24 6 0 1.320366 6.766161 9.350004 25 6 0 0.952481 7.318228 10.667602 26 6 0 0.308909 6.531157 11.632060 27 6 0 -0.038613 7.064144 12.862984 28 6 0 0.260168 8.402501 13.146015 29 6 0 0.906707 9.198279 12.194207 30 6 0 1.248533 8.654627 10.964993 31 6 0 -0.097627 8.960177 14.422264 32 1 0 4.195794 5.665598 0.400364 33 1 0 6.012007 8.816010 2.438622 34 1 0 0.832094 6.462158 4.717004 35 1 0 -0.482309 10.433341 4.558910 36 1 0 3.700061 8.372168 6.689685 37 1 0 0.433132 4.738985 9.343530 38 1 0 0.080404 5.490901 11.427584 39 1 0 -0.536096 6.451642 13.606322 40 1 0 1.136020 10.233563 12.420373 41 1 0 1.748794 9.261420 10.219824 42 1 0 5.324481 8.148095 4.821097 43 1 0 5.582451 6.391184 4.947646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944824 5.280311 0.000000 4 O 2.826521 4.927549 4.195797 0.000000 5 H 3.701277 5.055253 4.279792 0.977937 0.000000 6 N 7.612589 7.013882 3.892635 4.854501 4.166808 7 N 5.593438 5.942264 3.870256 2.772735 1.976623 8 N 5.646327 6.169960 2.860614 2.971603 2.557200 9 N 2.567058 5.629370 5.370511 4.193792 5.144618 10 N 9.353082 11.726899 12.336999 11.738508 12.701719 11 C 6.848457 6.469884 4.318197 4.051459 3.210101 12 C 6.916411 6.805943 2.895565 4.280478 3.815598 13 C 4.689026 6.137259 2.741570 2.421638 2.518332 14 C 3.349414 4.911023 2.961329 1.379283 1.911733 15 C 3.676300 3.695362 2.420391 2.480407 2.912639 16 C 3.535447 2.338431 3.597202 2.803582 3.117895 17 C 4.640588 1.341720 3.985144 4.127926 4.330768 18 C 5.572499 2.407078 3.566864 5.045603 5.289921 19 C 5.773589 3.572266 2.345816 4.840817 5.066478 20 C 5.094733 4.064137 1.349371 3.786446 4.022642 21 C 2.868099 4.864869 3.266488 2.399523 3.204057 22 C 1.743764 5.002229 4.688286 2.898308 3.849886 23 C 1.714104 5.961004 7.070978 4.494003 5.399121 24 C 2.543286 6.134668 6.683573 4.928246 5.885724 25 C 3.989037 7.159433 7.746115 6.384390 7.345326 26 C 4.700848 8.043351 9.080922 7.345662 8.292886 27 C 6.077104 9.128059 10.132406 8.680934 9.635018 28 C 6.764078 9.418952 10.026168 9.153875 10.116783 29 C 6.302154 8.688301 8.843699 8.413751 9.367724 30 C 4.985764 7.541285 7.623108 7.028305 7.981111 31 C 8.197648 10.681060 11.290910 10.584888 11.548038 32 H 7.360798 6.717696 5.275520 4.631331 3.697183 33 H 7.418278 7.314775 2.687953 4.966169 4.656105 34 H 2.936131 2.588815 4.474383 2.435613 2.755847 35 H 6.185901 2.680741 4.498896 6.012698 6.307554 36 H 3.745443 5.610555 3.080405 3.329107 4.065248 37 H 2.444487 6.546525 8.100853 5.261266 6.108588 38 H 4.422121 8.058753 9.409076 7.195810 8.110534 39 H 6.774932 9.894570 11.146093 9.473128 10.414470 40 H 7.129971 9.164902 8.994848 9.036108 9.973190 41 H 4.922919 7.118169 6.701649 6.583923 7.509733 42 H 5.271668 6.514892 2.260441 3.356465 3.553948 43 H 4.716596 6.957904 3.798358 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183119 6.614695 6.142387 0.000000 10 N 15.681861 14.229944 13.668331 7.617301 0.000000 11 C 1.355206 1.320861 2.088321 7.812658 15.414433 12 C 1.322135 2.198686 1.341038 7.191104 14.596197 13 C 3.609408 2.432117 1.454894 4.900130 12.347578 14 C 4.488322 2.865573 2.438042 3.775604 11.377518 15 C 4.917388 3.695347 3.265283 3.602118 10.981493 16 C 5.557678 4.185547 4.194387 4.011339 11.117122 17 C 6.127752 5.116507 5.115270 4.810150 11.356266 18 C 6.369744 5.772524 5.471328 5.080365 11.223489 19 C 5.583409 5.244826 4.673858 5.042144 11.453294 20 C 4.690086 4.166730 3.464501 4.533715 11.497200 21 C 5.776263 4.323722 3.754440 2.409988 9.955404 22 C 7.085751 5.389730 5.042055 1.300423 8.874954 23 C 9.194678 7.251691 7.177712 2.308151 7.766235 24 C 9.302228 7.562099 7.250003 1.377838 6.863457 25 C 10.629272 8.974496 8.577374 2.459843 5.388398 26 C 11.808571 10.035755 9.744061 3.742495 4.831460 27 C 13.042875 11.337626 10.979434 4.880770 3.508986 28 C 13.214215 11.682648 11.180512 5.072721 2.596002 29 C 12.182201 10.795954 10.189909 4.225584 3.509296 30 C 10.854238 9.421491 8.848563 2.839410 4.832775 31 C 14.575610 13.091305 12.553178 6.477197 1.158007 32 H 2.151683 2.100877 3.128954 8.566364 16.170884 33 H 2.152953 3.226296 2.128882 7.333708 14.511346 34 H 5.897096 4.202791 4.476226 4.100104 11.196703 35 H 7.409104 6.856498 6.551600 5.490624 10.939561 36 H 6.017330 4.869782 4.028289 2.569647 9.721758 37 H 10.054438 8.029099 8.069646 3.351579 7.731205 38 H 11.850279 9.949197 9.793010 4.098192 5.634811 39 H 13.955207 12.178215 11.885048 5.846543 3.488493 40 H 12.501453 11.272607 10.566426 4.859350 3.489097 41 H 10.075227 8.793114 8.119295 2.464850 5.650918 42 H 3.931896 3.305288 2.070069 4.944827 12.131400 43 H 4.146461 2.795828 2.086341 5.124149 12.451017 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633014 4.123479 2.682263 1.560291 0.000000 16 C 5.030244 5.058320 3.891180 2.586489 1.481838 17 C 5.725692 5.740979 4.981286 3.820167 2.454485 18 C 6.271946 5.857492 5.295032 4.365229 2.817960 19 C 5.713443 4.910291 4.480468 3.866197 2.422312 20 C 4.787938 3.853592 3.152906 2.665627 1.472106 21 C 5.473351 4.790332 2.596710 1.470019 1.577046 22 C 6.611665 6.176021 3.880867 2.616200 2.672096 23 C 8.507386 8.406297 6.081962 4.784121 4.869900 24 C 8.798353 8.378464 6.035660 4.829426 4.724486 25 C 10.197683 9.648485 7.314658 6.184706 5.966075 26 C 11.283480 10.872648 8.496868 7.330654 7.183680 27 C 12.575694 12.064539 9.701541 8.582121 8.362334 28 C 12.883262 12.165428 9.875691 8.846309 8.508226 29 C 11.955077 11.094490 8.888438 7.933229 7.519098 30 C 10.589729 9.789788 7.559232 6.561983 6.185631 31 C 14.282476 13.504309 11.238031 10.244414 9.870457 32 H 1.080343 3.137246 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872637 4.071175 4.444120 34 H 5.140156 5.498980 4.171111 2.766753 2.224459 35 H 7.335216 6.905264 6.325661 5.357359 3.799882 36 H 5.941488 4.880477 2.758630 2.181825 2.210454 37 H 9.280170 9.329307 7.023671 5.723075 5.842973 38 H 11.212149 10.989018 8.597765 7.384345 7.353480 39 H 13.429307 13.006070 10.618830 9.477107 9.300761 40 H 12.384480 11.373745 9.273019 8.416198 7.922956 41 H 9.912762 8.976115 6.844051 5.936537 5.481801 42 H 4.144965 2.665425 1.087058 2.177443 2.910825 43 H 3.901382 3.166773 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442589 2.734027 2.358885 1.332418 0.000000 21 C 2.635817 3.734199 4.061901 3.636022 2.650332 22 C 3.089247 4.138353 4.658942 4.589421 3.875578 23 C 4.716435 5.575376 6.319392 6.622351 6.135454 24 C 4.823207 5.569111 6.005602 6.185500 5.771757 25 C 6.079761 6.650940 6.899425 7.103523 6.838585 26 C 7.148057 7.703137 8.065594 8.383391 8.141251 27 C 8.356046 8.808058 9.037448 9.355244 9.204726 28 C 8.637519 8.994238 8.997915 9.221522 9.153015 29 C 7.788373 8.122692 7.979156 8.084458 8.025682 30 C 6.477166 6.911380 6.863722 6.943170 6.785746 31 C 10.003748 10.288713 10.209137 10.436976 10.436816 32 H 5.549831 6.165077 6.837429 6.435424 5.622490 33 H 5.552819 6.155688 6.029555 4.912436 3.901316 34 H 1.082984 2.110059 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088550 2.162304 3.331274 36 H 3.477957 4.390083 4.380171 3.704258 2.727367 37 H 5.537903 6.339847 7.173459 7.582875 7.140244 38 H 7.195750 7.822066 8.368132 8.753388 8.450734 39 H 9.216306 9.667221 9.968764 10.346782 10.198944 40 H 8.288017 8.536822 8.212798 8.232676 8.247347 41 H 5.933061 6.345992 6.148418 6.087897 5.927091 42 H 4.315275 5.254617 5.273153 4.257590 2.956521 43 H 4.670778 5.865174 6.283221 5.523014 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865753 3.587729 2.539725 1.475189 0.000000 26 C 6.100124 4.722894 3.020645 2.507200 1.401372 27 C 7.285097 5.974888 4.404460 3.778445 2.422092 28 C 7.450747 6.306170 5.207417 4.267474 2.792397 29 C 6.488816 5.518154 4.955109 3.765077 2.422233 30 C 5.126967 4.131833 3.774139 2.485891 1.400732 31 C 8.831635 7.726845 6.621235 5.705456 4.230391 32 H 6.299055 7.326564 9.052290 9.464427 10.893413 33 H 5.004855 6.456659 8.791252 8.601196 9.775391 34 H 2.959506 3.056486 4.259514 4.668567 6.013066 35 H 4.878531 5.282684 6.697691 6.297018 7.005617 36 H 1.085497 2.132421 4.487383 3.914014 4.948111 37 H 4.931588 3.482929 1.080120 2.212841 2.945400 38 H 6.296691 4.842543 2.719397 2.734983 2.162687 39 H 8.230266 6.869667 5.065779 4.654204 3.406304 40 H 6.950395 6.155809 5.898614 4.635087 3.406622 41 H 4.470043 3.733612 4.042141 2.677024 2.147235 42 H 2.751391 4.143563 6.477291 6.201103 7.347427 43 H 3.086802 4.116135 6.092356 6.138952 7.417137 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916714 13.236429 13.617321 12.743339 11.368027 33 H 11.057359 12.179752 12.161534 11.017335 9.768098 34 H 6.935163 8.214469 8.668348 7.962443 6.634584 35 H 8.116805 8.972514 8.855166 7.858276 6.870046 36 H 6.270271 7.334728 7.315599 6.227765 4.936398 37 H 2.909412 4.244462 5.283007 5.313750 4.315817 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611600 9.726750 9.747628 8.659236 7.390357 43 H 8.515352 9.731486 9.979246 9.069455 7.753353 31 32 33 34 35 31 C 0.000000 32 H 15.030016 0.000000 33 H 13.451992 4.168720 0.000000 34 H 10.064619 5.530133 6.128878 0.000000 35 H 9.980178 7.868260 7.020506 4.186041 0.000000 36 H 8.634869 6.864899 4.859386 3.970496 5.126485 37 H 6.625232 9.746613 9.768508 4.953104 7.493752 38 H 4.586467 11.771429 11.271278 6.822043 8.480746 39 H 2.674091 14.050124 13.159993 8.994000 9.884963 40 H 2.674129 13.217759 11.199110 8.582410 8.028792 41 H 4.600056 10.739625 8.883720 6.241573 6.196545 42 H 11.056271 5.194190 2.568072 4.799454 6.245790 43 H 11.341578 4.809062 3.515609 4.756483 7.298730 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622032 2.243452 0.000000 39 H 8.335065 4.695103 2.459674 0.000000 40 H 6.548274 6.336514 4.959113 4.301788 0.000000 41 H 4.130387 4.790749 4.296397 4.958220 2.482533 42 H 2.486075 7.483297 8.843455 10.696003 8.924202 43 H 3.240739 6.969150 8.548253 10.602497 9.506644 41 42 43 41 H 0.000000 42 H 6.570485 0.000000 43 H 7.122573 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482220040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000016 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2033 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1724. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000000024 -0.000001219 2 9 0.000000017 0.000001501 0.000000016 3 9 0.000000149 0.000001350 0.000000984 4 8 -0.000000011 0.000000980 -0.000000399 5 1 0.000000025 0.000001176 -0.000001412 6 7 0.000000013 0.000002491 0.000000382 7 7 0.000000030 0.000001920 -0.000000628 8 7 0.000000057 0.000001632 -0.000000131 9 7 -0.000000137 -0.000000770 -0.000000050 10 7 -0.000000107 -0.000003906 0.000000570 11 6 0.000000094 0.000002525 -0.000000659 12 6 0.000000365 0.000002231 0.000000363 13 6 -0.000000030 0.000000927 -0.000000105 14 6 0.000000118 0.000001054 -0.000000459 15 6 -0.000000225 0.000000785 0.000000246 16 6 0.000000070 0.000001022 -0.000000061 17 6 0.000000236 0.000001502 0.000000439 18 6 0.000000118 0.000001043 0.000000829 19 6 0.000000118 0.000001276 0.000001238 20 6 0.000000395 0.000001373 0.000000884 21 6 -0.000000033 0.000000093 0.000000085 22 6 -0.000000169 -0.000000233 -0.000000275 23 6 -0.000000177 -0.000000872 -0.000001005 24 6 -0.000000016 -0.000000960 -0.000000427 25 6 -0.000000163 -0.000001627 -0.000000174 26 6 -0.000000170 -0.000001997 -0.000000469 27 6 -0.000000167 -0.000002530 -0.000000465 28 6 -0.000000115 -0.000002779 0.000000330 29 6 -0.000000161 -0.000002599 0.000000721 30 6 -0.000000110 -0.000001965 0.000000424 31 6 -0.000000256 -0.000003317 0.000000841 32 1 0.000000126 0.000002892 -0.000000904 33 1 0.000000185 0.000001961 0.000000585 34 1 0.000000007 0.000001071 -0.000000505 35 1 0.000000169 0.000001281 0.000001230 36 1 0.000000173 0.000000006 0.000000386 37 1 -0.000000206 -0.000001130 -0.000001417 38 1 -0.000000171 -0.000002033 -0.000000998 39 1 -0.000000227 -0.000002987 -0.000000533 40 1 -0.000000065 -0.000002477 0.000001215 41 1 0.000000025 -0.000001475 0.000000664 42 1 0.000000060 0.000000867 0.000000347 43 1 0.000000122 0.000000725 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003906 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 0.000000448 RMS 0.000000085 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 43 44 46 66 73 74 76 85 106 108 113 114 135 DE= -1.59D-11 DEPred=-8.67D-12 R= 1.83D+00 Trust test= 1.83D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00003 0.00176 0.00203 0.00312 0.00698 Eigenvalues --- 0.00744 0.01186 0.01502 0.01543 0.01664 Eigenvalues --- 0.01718 0.01837 0.01928 0.01973 0.02052 Eigenvalues --- 0.02092 0.02100 0.02143 0.02154 0.02172 Eigenvalues --- 0.02192 0.02206 0.02221 0.02269 0.02322 Eigenvalues --- 0.02459 0.02520 0.02535 0.02589 0.02702 Eigenvalues --- 0.02974 0.03276 0.04189 0.05215 0.05683 Eigenvalues --- 0.05724 0.05963 0.06675 0.06821 0.07566 Eigenvalues --- 0.07736 0.07971 0.09088 0.10561 0.12049 Eigenvalues --- 0.12781 0.13591 0.14402 0.14849 0.15692 Eigenvalues --- 0.15929 0.15969 0.16001 0.16018 0.16040 Eigenvalues --- 0.16133 0.17141 0.18507 0.20021 0.20444 Eigenvalues --- 0.21439 0.21935 0.22584 0.22686 0.23177 Eigenvalues --- 0.23854 0.24153 0.24563 0.24656 0.24896 Eigenvalues --- 0.25802 0.26429 0.27226 0.27465 0.28707 Eigenvalues --- 0.29347 0.30487 0.30536 0.31668 0.32455 Eigenvalues --- 0.33137 0.33558 0.34279 0.34500 0.34814 Eigenvalues --- 0.34921 0.35302 0.35342 0.35401 0.35438 Eigenvalues --- 0.35471 0.35498 0.35598 0.35819 0.35957 Eigenvalues --- 0.36175 0.36640 0.38381 0.40385 0.41788 Eigenvalues --- 0.42600 0.43763 0.45143 0.45721 0.45967 Eigenvalues --- 0.46701 0.47277 0.47730 0.49378 0.49786 Eigenvalues --- 0.51126 0.51440 0.51811 0.52517 0.53884 Eigenvalues --- 0.54911 0.56242 0.56942 0.59507 0.60973 Eigenvalues --- 0.63978 0.69783 1.29853 Eigenvalue 1 is 3.28D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50295 0.49384 0.48666 0.47755 0.06761 D90 D83 D99 D4 D84 1 0.05855 0.05625 -0.05311 -0.04584 0.04062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.08698393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71013 0.28987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.767262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636915 5.304883 7.292632 2 9 0 -1.112325 7.928922 3.839631 3 9 0 3.889893 9.619471 3.879522 4 8 0 3.111914 5.625454 4.902899 5 1 0 3.255986 5.387751 3.965295 6 7 0 5.261648 7.451520 0.951911 7 7 0 4.353230 6.048886 2.459972 8 7 0 4.952814 7.085682 3.083766 9 7 0 2.052644 7.543063 8.479016 10 7 0 -0.385714 9.409313 15.450009 11 6 0 4.561674 6.314313 1.182954 12 6 0 5.485904 7.911103 2.171145 13 6 0 4.938235 7.172790 4.535977 14 6 0 3.537415 6.927710 5.062588 15 6 0 2.418962 8.006991 4.925735 16 6 0 1.062358 7.512965 4.591957 17 6 0 0.117053 8.365560 4.152987 18 6 0 0.347508 9.796690 4.257187 19 6 0 1.635680 10.182254 4.203030 20 6 0 2.660488 9.346053 4.363887 21 6 0 3.072427 7.578965 6.295717 22 6 0 2.291766 6.919473 7.363195 23 6 0 1.000781 5.525855 8.868912 24 6 0 1.320360 6.766159 9.350002 25 6 0 0.952475 7.318227 10.667600 26 6 0 0.308912 6.531156 11.632063 27 6 0 -0.038608 7.064144 12.862987 28 6 0 0.260170 8.402503 13.146014 29 6 0 0.906700 9.198281 12.194201 30 6 0 1.248523 8.654628 10.964986 31 6 0 -0.097620 8.960179 14.422264 32 1 0 4.195781 5.665613 0.400361 33 1 0 6.012015 8.816008 2.438627 34 1 0 0.832095 6.462159 4.717012 35 1 0 -0.482308 10.433340 4.558891 36 1 0 3.700066 8.372161 6.689689 37 1 0 0.433131 4.738980 9.343529 38 1 0 0.080412 5.490897 11.427591 39 1 0 -0.536083 6.451641 13.606330 40 1 0 1.136010 10.233567 12.420364 41 1 0 1.748778 9.261422 10.219814 42 1 0 5.324484 8.148090 4.821103 43 1 0 5.582450 6.391177 4.947644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134892 0.000000 3 F 5.944821 5.280315 0.000000 4 O 2.826519 4.927545 4.195798 0.000000 5 H 3.701275 5.055242 4.279795 0.977938 0.000000 6 N 7.612587 7.013869 3.892638 4.854501 4.166809 7 N 5.593435 5.942246 3.870256 2.772734 1.976623 8 N 5.646324 6.169951 2.860615 2.971603 2.557202 9 N 2.567058 5.629369 5.370502 4.193791 5.144617 10 N 9.353084 11.726909 12.336982 11.738505 12.701716 11 C 6.848455 6.469865 4.318198 4.051460 3.210102 12 C 6.916410 6.805937 2.895570 4.280479 3.815601 13 C 4.689023 6.137256 2.741569 2.421638 2.518333 14 C 3.349413 4.911021 2.961327 1.379283 1.911734 15 C 3.676301 3.695362 2.420390 2.480408 2.912640 16 C 3.535448 2.338431 3.597204 2.803580 3.117891 17 C 4.640593 1.341720 3.985147 4.127923 4.330759 18 C 5.572507 2.407077 3.566865 5.045602 5.289914 19 C 5.773594 3.572267 2.345816 4.840817 5.066474 20 C 5.094733 4.064139 1.349371 3.786447 4.022642 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002231 4.688280 2.898307 3.849885 23 C 1.714104 5.961007 7.070973 4.494002 5.399119 24 C 2.543286 6.134669 6.683565 4.928245 5.885723 25 C 3.989037 7.159435 7.746105 6.384389 7.345325 26 C 4.700850 8.043361 9.080914 7.345662 8.292886 27 C 6.077107 9.128070 10.132396 8.680934 9.635018 28 C 6.764079 9.418959 10.026154 9.153873 10.116781 29 C 6.302154 8.688301 8.843683 8.413748 9.367721 30 C 4.985763 7.541282 7.623093 7.028302 7.981108 31 C 8.197649 10.681069 11.290895 10.584885 11.548035 32 H 7.360796 6.717673 5.275521 4.631331 3.697184 33 H 7.418279 7.314776 2.687961 4.966172 4.656109 34 H 2.936127 2.588814 4.474386 2.435612 2.755844 35 H 6.185913 2.680740 4.498895 6.012698 6.307548 36 H 3.745441 5.610561 3.080397 3.329105 4.065247 37 H 2.444487 6.546529 8.100849 5.261264 6.108585 38 H 4.422125 8.058767 9.409070 7.195812 8.110535 39 H 6.774935 9.894585 11.146084 9.473128 10.414471 40 H 7.129970 9.164899 8.994830 9.036104 9.973186 41 H 4.922917 7.118160 6.701632 6.583919 7.509728 42 H 5.271665 6.514893 2.260440 3.356464 3.553950 43 H 4.716593 6.957900 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614692 6.142385 0.000000 10 N 15.681852 14.229938 13.668325 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414426 12 C 1.322135 2.198687 1.341038 7.191103 14.596190 13 C 3.609407 2.432116 1.454894 4.900132 12.347573 14 C 4.488320 2.865570 2.438041 3.775604 11.377514 15 C 4.917387 3.695342 3.265282 3.602113 10.981487 16 C 5.557674 4.185538 4.194384 4.011333 11.117119 17 C 6.127741 5.116491 5.115262 4.810150 11.356272 18 C 6.369729 5.772506 5.471318 5.080370 11.223499 19 C 5.583397 5.244812 4.673851 5.042146 11.453297 20 C 4.690082 4.166723 3.464498 4.533710 11.497193 21 C 5.776261 4.323718 3.754438 2.409988 9.955399 22 C 7.085749 5.389726 5.042054 1.300423 8.874951 23 C 9.194676 7.251688 7.177710 2.308151 7.766238 24 C 9.302226 7.562096 7.250002 1.377838 6.863457 25 C 10.629268 8.974493 8.577372 2.459842 5.388398 26 C 11.808569 10.035753 9.744059 3.742494 4.831460 27 C 13.042872 11.337624 10.979431 4.880769 3.508986 28 C 13.214209 11.682644 11.180508 5.072719 2.596001 29 C 12.182194 10.795948 10.189904 4.225582 3.509295 30 C 10.854231 9.421485 8.848559 2.839408 4.832774 31 C 14.575603 13.091299 12.553173 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566359 16.170878 33 H 2.152953 3.226296 2.128883 7.333710 14.511340 34 H 5.897098 4.202787 4.476226 4.100093 11.196696 35 H 7.409088 6.856481 6.551592 5.490633 10.939580 36 H 6.017326 4.869778 4.028285 2.569649 9.721754 37 H 10.054436 8.029096 8.069644 3.351580 7.731211 38 H 11.850279 9.949197 9.793010 4.098193 5.634812 39 H 13.955205 12.178213 11.885047 5.846542 3.488494 40 H 12.501444 11.272598 10.566420 4.859347 3.489095 41 H 10.075218 8.793106 8.119290 2.464847 5.650917 42 H 3.931896 3.305288 2.070069 4.944828 12.131393 43 H 4.146459 2.795829 2.086341 5.124155 12.451016 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633010 4.123481 2.682264 1.560292 0.000000 16 C 5.030236 5.058320 3.891179 2.586488 1.481837 17 C 5.725676 5.740975 4.981283 3.820165 2.454485 18 C 6.271926 5.857485 5.295031 4.365229 2.817961 19 C 5.713428 4.910285 4.480468 3.866198 2.422313 20 C 4.787932 3.853592 3.152907 2.665627 1.472106 21 C 5.473348 4.790332 2.596710 1.470019 1.577046 22 C 6.611662 6.176020 3.880867 2.616200 2.672093 23 C 8.507383 8.406296 6.081962 4.784120 4.869898 24 C 8.798349 8.378463 6.035661 4.829426 4.724482 25 C 10.197679 9.648483 7.314658 6.184705 5.966070 26 C 11.283478 10.872647 8.496867 7.330654 7.183678 27 C 12.575691 12.064537 9.701539 8.582120 8.362331 28 C 12.883256 12.165424 9.875689 8.846307 8.508220 29 C 11.955069 11.094485 8.888436 7.933226 7.519090 30 C 10.589721 9.789784 7.559232 6.561980 6.185622 31 C 14.282470 13.504303 11.238027 10.244411 9.870451 32 H 1.080344 3.137247 4.463871 4.874699 5.396123 33 H 3.152567 1.080367 2.872638 4.071177 4.444125 34 H 5.140154 5.498983 4.171110 2.766752 2.224459 35 H 7.335195 6.905256 6.325662 5.357361 3.799883 36 H 5.941484 4.880474 2.758628 2.181823 2.210455 37 H 9.280168 9.329307 7.023670 5.723073 5.842971 38 H 11.212150 10.989019 8.597764 7.384346 7.353480 39 H 13.429305 13.006068 10.618828 9.477107 9.300759 40 H 12.384470 11.373738 9.273016 8.416194 7.922946 41 H 9.912753 8.976109 6.844050 5.936532 5.481790 42 H 4.144965 2.665426 1.087058 2.177443 2.910827 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734202 4.061908 3.636027 2.650332 22 C 3.089245 4.138355 4.658948 4.589425 3.875576 23 C 4.716433 5.575379 6.319399 6.622356 6.135453 24 C 4.823202 5.569112 6.005608 6.185504 5.771754 25 C 6.079756 6.650942 6.899432 7.103526 6.838580 26 C 7.148057 7.703144 8.065606 8.383398 8.141249 27 C 8.356046 8.808066 9.037460 9.355250 9.204723 28 C 8.637516 8.994242 8.997924 9.221525 9.153009 29 C 7.788365 8.122691 7.979160 8.084456 8.025673 30 C 6.477156 6.911377 6.863724 6.943168 6.785737 31 C 10.003745 10.288718 10.209147 10.436979 10.436810 32 H 5.549822 6.165057 6.837405 6.435406 5.622482 33 H 5.552824 6.155689 6.029555 4.912438 3.901321 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380182 3.704267 2.727368 37 H 5.537901 6.339851 7.173467 7.582880 7.140243 38 H 7.195754 7.822078 8.368147 8.753398 8.450736 39 H 9.216308 9.667232 9.968779 10.346791 10.198943 40 H 8.288007 8.536818 8.212799 8.232672 8.247335 41 H 5.933047 6.345983 6.148414 6.087891 5.927078 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020648 2.507200 1.401372 27 C 7.285095 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126964 4.131830 3.774139 2.485891 1.400732 31 C 8.831632 7.726843 6.621237 5.705456 4.230391 32 H 6.299052 7.326561 9.052287 9.464424 10.893409 33 H 5.004857 6.456660 8.791253 8.601198 9.775391 34 H 2.959502 3.056478 4.259506 4.668556 6.013056 35 H 4.878541 5.282694 6.697704 6.297029 7.005630 36 H 1.085497 2.132422 4.487383 3.914015 4.948112 37 H 4.931587 3.482929 1.080121 2.212842 2.945403 38 H 6.296691 4.842544 2.719401 2.734984 2.162687 39 H 8.230265 6.869667 5.065783 4.654205 3.406304 40 H 6.950390 6.155806 5.898614 4.635087 3.406622 41 H 4.470039 3.733609 4.042140 2.677023 2.147235 42 H 2.751391 4.143563 6.477289 6.201103 7.347426 43 H 3.086804 4.116138 6.092357 6.138956 7.417142 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916712 13.236426 13.617315 12.743330 11.368019 33 H 11.057359 12.179751 12.161531 11.017332 9.768096 34 H 6.935157 8.214464 8.668340 7.962430 6.634570 35 H 8.116823 8.972534 8.855182 7.858287 6.870054 36 H 6.270270 7.334726 7.315596 6.227763 4.936398 37 H 2.909418 4.244468 5.283012 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611598 9.726746 9.747624 8.659232 7.390355 43 H 8.515354 9.731487 9.979248 9.069458 7.753358 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064611 5.530131 6.128884 0.000000 35 H 9.980196 7.868234 7.020506 4.186041 0.000000 36 H 8.634866 6.864894 4.859386 3.970494 5.126500 37 H 6.625237 9.746611 9.768509 4.953097 7.493765 38 H 4.586467 11.771431 11.271280 6.822041 8.480768 39 H 2.674091 14.050124 13.159992 8.993997 9.884987 40 H 2.674128 13.217748 11.199106 8.582396 8.028799 41 H 4.600056 10.739614 8.883718 6.241555 6.196546 42 H 11.056265 5.194191 2.568073 4.799454 6.245795 43 H 11.341578 4.809062 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622031 2.243459 0.000000 39 H 8.335063 4.695110 2.459674 0.000000 40 H 6.548271 6.336516 4.959113 4.301787 0.000000 41 H 4.130387 4.790750 4.296397 4.958220 2.482533 42 H 2.486072 7.483295 8.843453 10.695999 8.924198 43 H 3.240739 6.969150 8.548254 10.602497 9.506647 41 42 43 41 H 0.000000 42 H 6.570484 0.000000 43 H 7.122579 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2486430562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2224 2139. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1751 1295. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000221 -0.000000191 -0.000000992 2 9 0.000000159 0.000001560 0.000000073 3 9 0.000000188 0.000001319 0.000000968 4 8 -0.000000005 0.000000984 -0.000000906 5 1 0.000000028 0.000001355 -0.000001008 6 7 0.000000186 0.000002548 -0.000000051 7 7 0.000000148 0.000002065 -0.000000651 8 7 0.000000133 0.000001573 -0.000000101 9 7 -0.000000030 -0.000000737 0.000000137 10 7 -0.000000223 -0.000003925 0.000000719 11 6 0.000000169 0.000002601 -0.000000548 12 6 -0.000000003 0.000001984 0.000000250 13 6 -0.000000039 0.000000978 -0.000000134 14 6 0.000000088 0.000000599 -0.000000291 15 6 0.000000232 0.000000984 0.000000211 16 6 0.000000016 0.000001095 -0.000000086 17 6 0.000000067 0.000001471 0.000000295 18 6 0.000000257 0.000001309 0.000000998 19 6 0.000000073 0.000001216 0.000001267 20 6 0.000000086 0.000001114 0.000000714 21 6 -0.000000004 0.000000336 -0.000000031 22 6 0.000000009 -0.000000300 -0.000000285 23 6 -0.000000105 -0.000000812 -0.000000938 24 6 -0.000000111 -0.000001138 -0.000000470 25 6 -0.000000084 -0.000001674 -0.000000136 26 6 -0.000000155 -0.000002102 -0.000000605 27 6 -0.000000197 -0.000002816 -0.000000368 28 6 -0.000000164 -0.000002878 0.000000259 29 6 -0.000000026 -0.000002321 0.000000596 30 6 -0.000000069 -0.000001911 0.000000426 31 6 -0.000000174 -0.000003126 0.000000843 32 1 0.000000120 0.000002940 -0.000000835 33 1 0.000000165 0.000001961 0.000000690 34 1 0.000000001 0.000000986 -0.000000568 35 1 0.000000214 0.000001164 0.000001218 36 1 -0.000000028 0.000000131 0.000000431 37 1 -0.000000179 -0.000001018 -0.000001382 38 1 -0.000000242 -0.000001992 -0.000001041 39 1 -0.000000278 -0.000002988 -0.000000587 40 1 -0.000000059 -0.000002475 0.000001209 41 1 -0.000000045 -0.000001521 0.000000774 42 1 0.000000094 0.000000890 0.000000343 43 1 0.000000007 0.000000763 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003925 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000054 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 43 44 46 66 73 74 76 85 106 108 113 114 136 DE= 1.36D-11 DEPred=-7.77D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00008 0.00152 0.00244 0.00323 0.00548 Eigenvalues --- 0.00702 0.01222 0.01441 0.01550 0.01612 Eigenvalues --- 0.01729 0.01838 0.01933 0.01976 0.02038 Eigenvalues --- 0.02091 0.02095 0.02135 0.02152 0.02170 Eigenvalues --- 0.02189 0.02205 0.02214 0.02258 0.02303 Eigenvalues --- 0.02408 0.02485 0.02539 0.02584 0.02686 Eigenvalues --- 0.02989 0.03448 0.04198 0.05297 0.05607 Eigenvalues --- 0.05782 0.05979 0.06682 0.06772 0.07552 Eigenvalues --- 0.07736 0.07863 0.09083 0.10453 0.12151 Eigenvalues --- 0.12841 0.13435 0.14410 0.14877 0.15718 Eigenvalues --- 0.15944 0.15994 0.16001 0.16046 0.16056 Eigenvalues --- 0.16102 0.17219 0.18620 0.19655 0.20543 Eigenvalues --- 0.21598 0.21991 0.22431 0.22658 0.23269 Eigenvalues --- 0.23834 0.24091 0.24493 0.24764 0.24967 Eigenvalues --- 0.25727 0.26648 0.27006 0.27525 0.28854 Eigenvalues --- 0.29468 0.30007 0.31083 0.31585 0.32615 Eigenvalues --- 0.32887 0.33205 0.34397 0.34507 0.34893 Eigenvalues --- 0.34970 0.35316 0.35339 0.35403 0.35437 Eigenvalues --- 0.35478 0.35532 0.35580 0.35829 0.35954 Eigenvalues --- 0.36178 0.36336 0.38779 0.40313 0.41939 Eigenvalues --- 0.42633 0.43665 0.45329 0.45923 0.45960 Eigenvalues --- 0.46957 0.47336 0.47974 0.49546 0.50430 Eigenvalues --- 0.51259 0.51537 0.52053 0.52466 0.54222 Eigenvalues --- 0.55040 0.55975 0.56487 0.59371 0.60997 Eigenvalues --- 0.63920 0.69687 1.29763 Eigenvalue 1 is 8.20D-05 Eigenvector: D87 D85 D88 D86 D76 1 0.49405 0.48413 0.47637 0.46644 -0.07785 D92 D75 D78 D77 D80 1 0.07071 -0.07021 -0.06823 -0.06058 -0.06020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.06673977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59295 0.40705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 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0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.147892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636907 5.304888 7.292627 2 9 0 -1.112330 7.928927 3.839642 3 9 0 3.889884 9.619469 3.879505 4 8 0 3.111916 5.625455 4.902898 5 1 0 3.255994 5.387751 3.965294 6 7 0 5.261648 7.451512 0.951909 7 7 0 4.353245 6.048875 2.459975 8 7 0 4.952818 7.085679 3.083766 9 7 0 2.052650 7.543063 8.479017 10 7 0 -0.385722 9.409309 15.450008 11 6 0 4.561686 6.314300 1.182957 12 6 0 5.485899 7.911102 2.171142 13 6 0 4.938235 7.172795 4.535977 14 6 0 3.537415 6.927712 5.062585 15 6 0 2.418961 8.006990 4.925731 16 6 0 1.062356 7.512966 4.591955 17 6 0 0.117049 8.365563 4.152994 18 6 0 0.347504 9.796693 4.257201 19 6 0 1.635677 10.182255 4.203037 20 6 0 2.660485 9.346053 4.363883 21 6 0 3.072426 7.578968 6.295714 22 6 0 2.291766 6.919475 7.363193 23 6 0 1.000777 5.525859 8.868909 24 6 0 1.320364 6.766159 9.350002 25 6 0 0.952480 7.318227 10.667601 26 6 0 0.308910 6.531156 11.632060 27 6 0 -0.038611 7.064144 12.862984 28 6 0 0.260170 8.402502 13.146014 29 6 0 0.906707 9.198279 12.194205 30 6 0 1.248532 8.654626 10.964990 31 6 0 -0.097623 8.960178 14.422263 32 1 0 4.195799 5.665593 0.400366 33 1 0 6.012000 8.816015 2.438621 34 1 0 0.832094 6.462158 4.717005 35 1 0 -0.482309 10.433342 4.558913 36 1 0 3.700061 8.372168 6.689686 37 1 0 0.433123 4.738986 9.343524 38 1 0 0.080405 5.490900 11.427586 39 1 0 -0.536092 6.451642 13.606324 40 1 0 1.136020 10.233563 12.420370 41 1 0 1.748792 9.261419 10.219820 42 1 0 5.324480 8.148098 4.821097 43 1 0 5.582453 6.391187 4.947649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134880 0.000000 3 F 5.944823 5.280310 0.000000 4 O 2.826521 4.927550 4.195797 0.000000 5 H 3.701278 5.055257 4.279792 0.977938 0.000000 6 N 7.612585 7.013881 3.892633 4.854497 4.166803 7 N 5.593437 5.942271 3.870260 2.772733 1.976620 8 N 5.646326 6.169963 2.860616 2.971601 2.557198 9 N 2.567058 5.629368 5.370513 4.193792 5.144618 10 N 9.353083 11.726896 12.336998 11.738508 12.701720 11 C 6.848454 6.469889 4.318198 4.051457 3.210098 12 C 6.916409 6.805942 2.895563 4.280475 3.815594 13 C 4.689026 6.137260 2.741571 2.421638 2.518332 14 C 3.349414 4.911024 2.961329 1.379283 1.911734 15 C 3.676298 3.695362 2.420391 2.480407 2.912641 16 C 3.535441 2.338431 3.597202 2.803583 3.117898 17 C 4.640581 1.341720 3.985143 4.127926 4.330771 18 C 5.572493 2.407077 3.566864 5.045604 5.289923 19 C 5.773584 3.572266 2.345816 4.840817 5.066480 20 C 5.094730 4.064137 1.349370 3.786446 4.022644 21 C 2.868099 4.864868 3.266489 2.399523 3.204058 22 C 1.743763 5.002227 4.688287 2.898307 3.849887 23 C 1.714104 5.960997 7.070978 4.494004 5.399121 24 C 2.543286 6.134664 6.683574 4.928245 5.885725 25 C 3.989037 7.159428 7.746116 6.384390 7.345327 26 C 4.700849 8.043349 9.080923 7.345663 8.292887 27 C 6.077106 9.128057 10.132407 8.680934 9.635020 28 C 6.764078 9.418949 10.026168 9.153874 10.116783 29 C 6.302154 8.688296 8.843697 8.413749 9.367723 30 C 4.985762 7.541279 7.623107 7.028303 7.981110 31 C 8.197649 10.681057 11.290909 10.584887 11.548038 32 H 7.360795 6.717704 5.275522 4.631329 3.697180 33 H 7.418276 7.314770 2.687947 4.966167 4.656102 34 H 2.936125 2.588815 4.474383 2.435614 2.755850 35 H 6.185896 2.680740 4.498895 6.012699 6.307557 36 H 3.745443 5.610554 3.080408 3.329107 4.065249 37 H 2.444487 6.546515 8.100853 5.261266 6.108588 38 H 4.422123 8.058752 9.409078 7.195812 8.110536 39 H 6.774934 9.894569 11.146094 9.473129 10.414472 40 H 7.129970 9.164896 8.994846 9.036106 9.973188 41 H 4.922917 7.118162 6.701647 6.583920 7.509731 42 H 5.271669 6.514892 2.260441 3.356465 3.553948 43 H 4.716599 6.957906 3.798359 2.586871 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614695 6.142386 0.000000 10 N 15.681857 14.229943 13.668328 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414431 12 C 1.322135 2.198686 1.341038 7.191101 14.596193 13 C 3.609407 2.432117 1.454894 4.900129 12.347575 14 C 4.488319 2.865574 2.438041 3.775604 11.377516 15 C 4.917386 3.695351 3.265284 3.602118 10.981492 16 C 5.557676 4.185552 4.194389 4.011338 11.117120 17 C 6.127752 5.116514 5.115273 4.810149 11.356263 18 C 6.369744 5.772531 5.471331 5.080364 11.223485 19 C 5.583410 5.244833 4.673861 5.042143 11.453290 20 C 4.690085 4.166735 3.464503 4.533715 11.497198 21 C 5.776261 4.323722 3.754440 2.409988 9.955402 22 C 7.085748 5.389729 5.042055 1.300423 8.874953 23 C 9.194675 7.251690 7.177711 2.308151 7.766237 24 C 9.302226 7.562098 7.250002 1.377838 6.863457 25 C 10.629269 8.974495 8.577373 2.459842 5.388398 26 C 11.808568 10.035755 9.744060 3.742494 4.831460 27 C 13.042872 11.337626 10.979432 4.880769 3.508986 28 C 13.214211 11.682647 11.180510 5.072720 2.596002 29 C 12.182197 10.795952 10.189906 4.225582 3.509297 30 C 10.854233 9.421489 8.848560 2.839409 4.832776 31 C 14.575606 13.091304 12.553175 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170884 33 H 2.152953 3.226296 2.128882 7.333706 14.511342 34 H 5.897094 4.202795 4.476227 4.100103 11.196702 35 H 7.409105 6.856506 6.551603 5.490623 10.939558 36 H 6.017328 4.869783 4.028288 2.569647 9.721756 37 H 10.054434 8.029097 8.069645 3.351580 7.731208 38 H 11.850278 9.949197 9.793010 4.098192 5.634811 39 H 13.955205 12.178215 11.885047 5.846543 3.488493 40 H 12.501448 11.272604 10.566422 4.859348 3.489098 41 H 10.075222 8.793111 8.119291 2.464848 5.650919 42 H 3.931895 3.305288 2.070069 4.944827 12.131398 43 H 4.146462 2.795828 2.086341 5.124147 12.451013 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622719 1.516470 0.000000 15 C 4.633015 4.123477 2.682263 1.560292 0.000000 16 C 5.030247 5.058318 3.891181 2.586490 1.481838 17 C 5.725697 5.740978 4.981286 3.820167 2.454485 18 C 6.271951 5.857491 5.295033 4.365229 2.817960 19 C 5.713449 4.910290 4.480468 3.866197 2.422312 20 C 4.787942 3.853591 3.152906 2.665627 1.472106 21 C 5.473351 4.790330 2.596709 1.470019 1.577046 22 C 6.611664 6.176019 3.880866 2.616200 2.672095 23 C 8.507383 8.406294 6.081963 4.784122 4.869898 24 C 8.798351 8.378461 6.035660 4.829426 4.724485 25 C 10.197682 9.648482 7.314657 6.184706 5.966073 26 C 11.283479 10.872646 8.496867 7.330654 7.183680 27 C 12.575693 12.064537 9.701539 8.582121 8.362333 28 C 12.883260 12.165424 9.875688 8.846308 8.508224 29 C 11.955074 11.094486 8.888434 7.933227 7.519095 30 C 10.589726 9.789784 7.559229 6.561981 6.185628 31 C 14.282474 13.504305 11.238028 10.244413 9.870456 32 H 1.080343 3.137247 4.463871 4.874701 5.396130 33 H 3.152567 1.080367 2.872637 4.071173 4.444115 34 H 5.140157 5.498978 4.171112 2.766754 2.224460 35 H 7.335222 6.905263 6.325662 5.357360 3.799882 36 H 5.941488 4.880475 2.758629 2.181825 2.210454 37 H 9.280167 9.329305 7.023672 5.723075 5.842970 38 H 11.212149 10.989017 8.597765 7.384347 7.353480 39 H 13.429306 13.006067 10.618828 9.477108 9.300761 40 H 12.384477 11.373739 9.273014 8.416195 7.922953 41 H 9.912759 8.976110 6.844047 5.936534 5.481797 42 H 4.144965 2.665424 1.087058 2.177443 2.910824 43 H 3.901383 3.166774 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345726 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635817 3.734198 4.061901 3.636021 2.650332 22 C 3.089246 4.138350 4.658940 4.589419 3.875577 23 C 4.716430 5.575369 6.319386 6.622347 6.135452 24 C 4.823204 5.569107 6.005599 6.185497 5.771756 25 C 6.079758 6.650936 6.899422 7.103520 6.838584 26 C 7.148056 7.703134 8.065591 8.383389 8.141250 27 C 8.356045 8.808056 9.037445 9.355241 9.204725 28 C 8.637517 8.994235 8.997911 9.221517 9.153013 29 C 7.788370 8.122687 7.979150 8.084452 8.025679 30 C 6.477162 6.911375 6.863717 6.943165 6.785743 31 C 10.003746 10.288709 10.209133 10.436972 10.436814 32 H 5.549835 6.165084 6.837436 6.435431 5.622494 33 H 5.552815 6.155683 6.029550 4.912431 3.901310 34 H 1.082984 2.110059 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088550 2.162303 3.331274 36 H 3.477957 4.390082 4.380170 3.704257 2.727367 37 H 5.537897 6.339839 7.173452 7.582870 7.140241 38 H 7.195750 7.822066 8.368131 8.753387 8.450735 39 H 9.216305 9.667219 9.968762 10.346780 10.198943 40 H 8.288013 8.536816 8.212791 8.232669 8.247342 41 H 5.933056 6.345985 6.148411 6.087891 5.927087 42 H 4.315275 5.254616 5.273152 4.257589 2.956520 43 H 4.670780 5.865176 6.283222 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404462 3.778445 2.422092 28 C 7.450745 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518153 4.955109 3.765077 2.422233 30 C 5.126965 4.131831 3.774138 2.485891 1.400732 31 C 8.831633 7.726844 6.621236 5.705457 4.230392 32 H 6.299056 7.326563 9.052287 9.464426 10.893412 33 H 5.004852 6.456656 8.791250 8.601194 9.775388 34 H 2.959506 3.056484 4.259509 4.668564 6.013064 35 H 4.878531 5.282683 6.697686 6.297015 7.005614 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296691 4.842544 2.719399 2.734984 2.162687 39 H 8.230266 6.869667 5.065781 4.654205 3.406304 40 H 6.950392 6.155807 5.898613 4.635087 3.406622 41 H 4.470040 3.733610 4.042140 2.677023 2.147235 42 H 2.751391 4.143563 6.477292 6.201103 7.347426 43 H 3.086801 4.116134 6.092358 6.138951 7.417135 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916713 13.236428 13.617320 12.743337 11.368025 33 H 11.057356 12.179749 12.161530 11.017330 9.768093 34 H 6.935162 8.214469 8.668347 7.962440 6.634581 35 H 8.116803 8.972512 8.855163 7.858272 6.870042 36 H 6.270270 7.334726 7.315596 6.227762 4.936396 37 H 2.909416 4.244466 5.283010 5.313751 4.315817 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611600 9.726749 9.747625 8.659233 7.390355 43 H 8.515350 9.731483 9.979242 9.069450 7.753349 31 32 33 34 35 31 C 0.000000 32 H 15.030016 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064618 5.530135 6.128874 0.000000 35 H 9.980175 7.868268 7.020501 4.186042 0.000000 36 H 8.634866 6.864900 4.859384 3.970496 5.126485 37 H 6.625235 9.746610 9.768506 4.953098 7.493744 38 H 4.586467 11.771430 11.271277 6.822043 8.480746 39 H 2.674092 14.050124 13.159991 8.994000 9.884962 40 H 2.674129 13.217757 11.199104 8.582407 8.028786 41 H 4.600057 10.739623 8.883715 6.241569 6.196539 42 H 11.056268 5.194191 2.568071 4.799454 6.245789 43 H 11.341574 4.809062 3.515611 4.756485 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622032 2.243456 0.000000 39 H 8.335064 4.695107 2.459674 0.000000 40 H 6.548270 6.336515 4.959113 4.301788 0.000000 41 H 4.130384 4.790749 4.296397 4.958220 2.482533 42 H 2.486075 7.483299 8.843456 10.696003 8.924197 43 H 3.240737 6.969152 8.548253 10.602495 9.506638 41 42 43 41 H 0.000000 42 H 6.570482 0.000000 43 H 7.122568 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484560717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000006 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 323. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1045 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3044 2902. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000001 -0.000000145 -0.000001155 2 9 0.000000107 0.000001539 0.000000059 3 9 0.000000206 0.000001352 0.000001023 4 8 0.000000004 0.000000828 -0.000000697 5 1 -0.000000005 0.000001310 -0.000001048 6 7 0.000000194 0.000002673 0.000000069 7 7 -0.000000056 0.000001952 -0.000000638 8 7 0.000000106 0.000001662 -0.000000127 9 7 -0.000000097 -0.000000674 -0.000000230 10 7 -0.000000101 -0.000003762 0.000000771 11 6 0.000000142 0.000002629 -0.000000468 12 6 0.000000241 0.000002016 0.000000119 13 6 0.000000086 0.000000959 -0.000000149 14 6 -0.000000069 0.000000963 -0.000000244 15 6 -0.000000031 0.000000858 0.000000210 16 6 0.000000147 0.000001121 -0.000000021 17 6 0.000000057 0.000001276 0.000000268 18 6 0.000000143 0.000001302 0.000000885 19 6 0.000000239 0.000001206 0.000001114 20 6 0.000000116 0.000001261 0.000000980 21 6 0.000000015 0.000000152 0.000000041 22 6 -0.000000111 -0.000000147 -0.000000258 23 6 -0.000000124 -0.000000920 -0.000001042 24 6 -0.000000102 -0.000001050 -0.000000360 25 6 -0.000000177 -0.000001672 -0.000000178 26 6 -0.000000207 -0.000002104 -0.000000446 27 6 -0.000000171 -0.000002501 -0.000000278 28 6 -0.000000127 -0.000002705 0.000000396 29 6 -0.000000176 -0.000002516 0.000000777 30 6 -0.000000094 -0.000001733 0.000000515 31 6 -0.000000224 -0.000003628 0.000000374 32 1 0.000000114 0.000002917 -0.000000824 33 1 0.000000211 0.000001881 0.000000658 34 1 0.000000024 0.000001121 -0.000000533 35 1 0.000000157 0.000001202 0.000001248 36 1 0.000000103 -0.000000060 0.000000392 37 1 -0.000000179 -0.000001091 -0.000001349 38 1 -0.000000174 -0.000002019 -0.000001025 39 1 -0.000000198 -0.000002977 -0.000000604 40 1 -0.000000064 -0.000002528 0.000001182 41 1 -0.000000014 -0.000001516 0.000000715 42 1 0.000000057 0.000000807 0.000000363 43 1 0.000000033 0.000000761 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003762 RMS 0.000001117 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 0.000000062 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 43 44 46 66 73 74 76 85 106 108 113 114 137 DE= 3.32D-11 DEPred=-1.15D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00010 0.00162 0.00239 0.00302 0.00594 Eigenvalues --- 0.00740 0.01158 0.01452 0.01561 0.01683 Eigenvalues --- 0.01734 0.01839 0.01930 0.01976 0.02055 Eigenvalues --- 0.02089 0.02095 0.02143 0.02159 0.02172 Eigenvalues --- 0.02194 0.02206 0.02219 0.02260 0.02309 Eigenvalues --- 0.02425 0.02534 0.02563 0.02577 0.02744 Eigenvalues --- 0.02911 0.03328 0.04128 0.05234 0.05633 Eigenvalues --- 0.05743 0.05935 0.06683 0.06810 0.07549 Eigenvalues --- 0.07714 0.07947 0.09084 0.10347 0.12106 Eigenvalues --- 0.12663 0.13562 0.14429 0.14803 0.15732 Eigenvalues --- 0.15930 0.15969 0.15999 0.16024 0.16051 Eigenvalues --- 0.16118 0.17150 0.18570 0.19690 0.20545 Eigenvalues --- 0.21326 0.21937 0.22573 0.22855 0.23220 Eigenvalues --- 0.23851 0.24161 0.24513 0.24657 0.24892 Eigenvalues --- 0.25808 0.26289 0.27304 0.28323 0.28854 Eigenvalues --- 0.29351 0.30488 0.30737 0.31704 0.32555 Eigenvalues --- 0.33115 0.33662 0.34297 0.34504 0.34795 Eigenvalues --- 0.34934 0.35300 0.35343 0.35403 0.35446 Eigenvalues --- 0.35482 0.35513 0.35622 0.35840 0.35966 Eigenvalues --- 0.36176 0.36590 0.38866 0.40450 0.41849 Eigenvalues --- 0.42698 0.43825 0.45348 0.45735 0.45964 Eigenvalues --- 0.46664 0.47190 0.47809 0.49388 0.49920 Eigenvalues --- 0.51088 0.51434 0.51904 0.52306 0.53920 Eigenvalues --- 0.55005 0.56324 0.57145 0.59472 0.61292 Eigenvalues --- 0.64077 0.69868 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.00515129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34061 0.65939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 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-0.00069 D109 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 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=-1.043839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636910 5.304885 7.292630 2 9 0 -1.112327 7.928924 3.839635 3 9 0 3.889889 9.619470 3.879516 4 8 0 3.111915 5.625454 4.902898 5 1 0 3.255989 5.387752 3.965293 6 7 0 5.261649 7.451517 0.951910 7 7 0 4.353236 6.048882 2.459973 8 7 0 4.952816 7.085680 3.083766 9 7 0 2.052647 7.543062 8.479017 10 7 0 -0.385718 9.409313 15.450008 11 6 0 4.561680 6.314309 1.182955 12 6 0 5.485903 7.911103 2.171144 13 6 0 4.938235 7.172792 4.535977 14 6 0 3.537415 6.927710 5.062587 15 6 0 2.418961 8.006990 4.925733 16 6 0 1.062357 7.512965 4.591956 17 6 0 0.117051 8.365561 4.152989 18 6 0 0.347506 9.796691 4.257192 19 6 0 1.635679 10.182254 4.203033 20 6 0 2.660487 9.346053 4.363886 21 6 0 3.072426 7.578966 6.295716 22 6 0 2.291766 6.919473 7.363194 23 6 0 1.000779 5.525857 8.868911 24 6 0 1.320362 6.766158 9.350003 25 6 0 0.952478 7.318226 10.667601 26 6 0 0.308911 6.531156 11.632062 27 6 0 -0.038609 7.064144 12.862986 28 6 0 0.260170 8.402503 13.146015 29 6 0 0.906704 9.198280 12.194203 30 6 0 1.248528 8.654627 10.964988 31 6 0 -0.097621 8.960180 14.422264 32 1 0 4.195789 5.665606 0.400362 33 1 0 6.012009 8.816011 2.438625 34 1 0 0.832094 6.462158 4.717009 35 1 0 -0.482309 10.433340 4.558898 36 1 0 3.700063 8.372164 6.689688 37 1 0 0.433127 4.738983 9.343527 38 1 0 0.080409 5.490898 11.427590 39 1 0 -0.536087 6.451642 13.606328 40 1 0 1.136015 10.233565 12.420366 41 1 0 1.748785 9.261420 10.219817 42 1 0 5.324482 8.148093 4.821100 43 1 0 5.582451 6.391181 4.947647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944822 5.280313 0.000000 4 O 2.826521 4.927547 4.195798 0.000000 5 H 3.701277 5.055248 4.279793 0.977938 0.000000 6 N 7.612588 7.013875 3.892637 4.854500 4.166806 7 N 5.593437 5.942256 3.870257 2.772734 1.976622 8 N 5.646326 6.169956 2.860615 2.971602 2.557200 9 N 2.567058 5.629371 5.370506 4.193792 5.144618 10 N 9.353084 11.726904 12.336988 11.738507 12.701719 11 C 6.848456 6.469875 4.318198 4.051459 3.210100 12 C 6.916411 6.805940 2.895568 4.280478 3.815598 13 C 4.689025 6.137258 2.741570 2.421638 2.518332 14 C 3.349414 4.911022 2.961328 1.379283 1.911733 15 C 3.676300 3.695362 2.420391 2.480407 2.912640 16 C 3.535445 2.338431 3.597203 2.803581 3.117894 17 C 4.640588 1.341720 3.985145 4.127924 4.330763 18 C 5.572501 2.407077 3.566865 5.045603 5.289917 19 C 5.773590 3.572267 2.345816 4.840817 5.066476 20 C 5.094732 4.064138 1.349371 3.786447 4.022642 21 C 2.868098 4.864870 3.266485 2.399522 3.204057 22 C 1.743763 5.002230 4.688283 2.898308 3.849887 23 C 1.714104 5.961004 7.070975 4.494004 5.399121 24 C 2.543286 6.134668 6.683568 4.928246 5.885724 25 C 3.989037 7.159434 7.746109 6.384390 7.345326 26 C 4.700850 8.043357 9.080917 7.345663 8.292887 27 C 6.077107 9.128066 10.132400 8.680935 9.635020 28 C 6.764079 9.418956 10.026159 9.153874 10.116783 29 C 6.302154 8.688300 8.843688 8.413749 9.367722 30 C 4.985762 7.541283 7.623099 7.028302 7.981109 31 C 8.197649 10.681065 11.290901 10.584887 11.548038 32 H 7.360797 6.717685 5.275521 4.631331 3.697183 33 H 7.418279 7.314774 2.687956 4.966170 4.656106 34 H 2.936126 2.588814 4.474385 2.435613 2.755847 35 H 6.185906 2.680740 4.498895 6.012699 6.307551 36 H 3.745443 5.610558 3.080401 3.329106 4.065248 37 H 2.444487 6.546524 8.100850 5.261266 6.108588 38 H 4.422125 8.058762 9.409073 7.195813 8.110537 39 H 6.774935 9.894580 11.146087 9.473130 10.414473 40 H 7.129970 9.164899 8.994835 9.036105 9.973187 41 H 4.922916 7.118162 6.701637 6.583919 7.509729 42 H 5.271667 6.514892 2.260440 3.356464 3.553949 43 H 4.716597 6.957902 3.798358 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142386 0.000000 10 N 15.681855 14.229940 13.668327 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414429 12 C 1.322135 2.198687 1.341038 7.191102 14.596191 13 C 3.609407 2.432117 1.454894 4.900130 12.347574 14 C 4.488320 2.865572 2.438041 3.775604 11.377515 15 C 4.917387 3.695346 3.265283 3.602116 10.981489 16 C 5.557676 4.185544 4.194386 4.011336 11.117120 17 C 6.127746 5.116500 5.115267 4.810151 11.356269 18 C 6.369735 5.772516 5.471324 5.080369 11.223494 19 C 5.583403 5.244821 4.673856 5.042145 11.453294 20 C 4.690084 4.166728 3.464500 4.533712 11.497195 21 C 5.776262 4.323720 3.754439 2.409988 9.955401 22 C 7.085749 5.389728 5.042055 1.300423 8.874953 23 C 9.194677 7.251690 7.177711 2.308151 7.766238 24 C 9.302226 7.562098 7.250002 1.377838 6.863457 25 C 10.629269 8.974494 8.577373 2.459842 5.388398 26 C 11.808570 10.035755 9.744060 3.742494 4.831461 27 C 13.042872 11.337625 10.979432 4.880769 3.508986 28 C 13.214210 11.682646 11.180509 5.072719 2.596002 29 C 12.182195 10.795950 10.189904 4.225582 3.509296 30 C 10.854232 9.421487 8.848559 2.839408 4.832775 31 C 14.575605 13.091302 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170881 33 H 2.152953 3.226296 2.128883 7.333708 14.511341 34 H 5.897097 4.202791 4.476227 4.100098 11.196699 35 H 7.409095 6.856490 6.551597 5.490632 10.939572 36 H 6.017328 4.869780 4.028287 2.569647 9.721754 37 H 10.054437 8.029098 8.069646 3.351580 7.731210 38 H 11.850280 9.949198 9.793011 4.098192 5.634811 39 H 13.955206 12.178215 11.885048 5.846543 3.488493 40 H 12.501445 11.272601 10.566421 4.859348 3.489097 41 H 10.075220 8.793108 8.119290 2.464847 5.650919 42 H 3.931895 3.305288 2.070069 4.944827 12.131395 43 H 4.146461 2.795829 2.086341 5.124151 12.451015 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633012 4.123480 2.682264 1.560292 0.000000 16 C 5.030241 5.058320 3.891180 2.586489 1.481838 17 C 5.725685 5.740976 4.981284 3.820166 2.454485 18 C 6.271936 5.857487 5.295032 4.365229 2.817961 19 C 5.713437 4.910288 4.480468 3.866198 2.422313 20 C 4.787936 3.853592 3.152906 2.665627 1.472106 21 C 5.473350 4.790332 2.596710 1.470019 1.577046 22 C 6.611664 6.176020 3.880867 2.616200 2.672094 23 C 8.507385 8.406296 6.081963 4.784121 4.869899 24 C 8.798351 8.378463 6.035660 4.829426 4.724484 25 C 10.197681 9.648483 7.314658 6.184705 5.966072 26 C 11.283479 10.872647 8.496867 7.330654 7.183679 27 C 12.575693 12.064537 9.701539 8.582120 8.362332 28 C 12.883258 12.165424 9.875689 8.846307 8.508222 29 C 11.955071 11.094485 8.888434 7.933226 7.519092 30 C 10.589724 9.789784 7.559230 6.561981 6.185624 31 C 14.282472 13.504304 11.238028 10.244412 9.870453 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071176 4.444121 34 H 5.140156 5.498982 4.171111 2.766753 2.224460 35 H 7.335205 6.905259 6.325662 5.357361 3.799883 36 H 5.941486 4.880475 2.758629 2.181824 2.210454 37 H 9.280169 9.329307 7.023671 5.723074 5.842971 38 H 11.212151 10.989019 8.597765 7.384347 7.353481 39 H 13.429307 13.006068 10.618828 9.477107 9.300760 40 H 12.384473 11.373738 9.273015 8.416194 7.922948 41 H 9.912755 8.976109 6.844048 5.936532 5.481793 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901383 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635817 3.734200 4.061905 3.636025 2.650332 22 C 3.089246 4.138354 4.658946 4.589423 3.875577 23 C 4.716433 5.575376 6.319394 6.622352 6.135453 24 C 4.823204 5.569111 6.005606 6.185502 5.771755 25 C 6.079758 6.650941 6.899429 7.103524 6.838582 26 C 7.148057 7.703141 8.065601 8.383394 8.141249 27 C 8.356046 8.808062 9.037455 9.355246 9.204724 28 C 8.637517 8.994240 8.997920 9.221521 9.153010 29 C 7.788368 8.122690 7.979157 8.084454 8.025675 30 C 6.477159 6.911377 6.863722 6.943167 6.785739 31 C 10.003746 10.288715 10.209142 10.436976 10.436811 32 H 5.549828 6.165068 6.837417 6.435416 5.622487 33 H 5.552821 6.155687 6.029553 4.912436 3.901317 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390086 4.380177 3.704262 2.727367 37 H 5.537900 6.339847 7.173461 7.582876 7.140242 38 H 7.195753 7.822074 8.368142 8.753393 8.450736 39 H 9.216308 9.667227 9.968773 10.346786 10.198943 40 H 8.288009 8.536818 8.212796 8.232670 8.247337 41 H 5.933051 6.345984 6.148414 6.087891 5.927081 42 H 4.315275 5.254617 5.273154 4.257591 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778445 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955109 3.765077 2.422233 30 C 5.126964 4.131831 3.774139 2.485891 1.400732 31 C 8.831632 7.726844 6.621237 5.705457 4.230392 32 H 6.299054 7.326562 9.052289 9.464426 10.893411 33 H 5.004855 6.456659 8.791252 8.601197 9.775390 34 H 2.959504 3.056481 4.259508 4.668560 6.013060 35 H 4.878538 5.282691 6.697698 6.297026 7.005626 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296691 4.842544 2.719400 2.734984 2.162687 39 H 8.230266 6.869667 5.065782 4.654205 3.406304 40 H 6.950391 6.155807 5.898614 4.635087 3.406622 41 H 4.470039 3.733609 4.042139 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201103 7.347426 43 H 3.086803 4.116136 6.092358 6.138954 7.417138 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916714 13.236428 13.617318 12.743333 11.368022 33 H 11.057358 12.179750 12.161531 11.017330 9.768094 34 H 6.935160 8.214466 8.668343 7.962434 6.634575 35 H 8.116817 8.972526 8.855176 7.858283 6.870051 36 H 6.270270 7.334725 7.315596 6.227761 4.936396 37 H 2.909417 4.244467 5.283011 5.313752 4.315818 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611599 9.726747 9.747624 8.659232 7.390354 43 H 8.515352 9.731485 9.979245 9.069454 7.753353 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064614 5.530133 6.128881 0.000000 35 H 9.980189 7.868247 7.020504 4.186041 0.000000 36 H 8.634865 6.864897 4.859385 3.970495 5.126494 37 H 6.625237 9.746612 9.768508 4.953098 7.493758 38 H 4.586467 11.771432 11.271279 6.822043 8.480761 39 H 2.674091 14.050125 13.159992 8.993999 9.884978 40 H 2.674129 13.217752 11.199104 8.582401 8.028796 41 H 4.600057 10.739618 8.883716 6.241561 6.196546 42 H 11.056266 5.194190 2.568072 4.799454 6.245792 43 H 11.341576 4.809063 3.515609 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622031 2.243458 0.000000 39 H 8.335063 4.695109 2.459674 0.000000 40 H 6.548270 6.336516 4.959113 4.301787 0.000000 41 H 4.130384 4.790749 4.296397 4.958220 2.482533 42 H 2.486074 7.483297 8.843454 10.696001 8.924197 43 H 3.240739 6.969151 8.548254 10.602496 9.506643 41 42 43 41 H 0.000000 42 H 6.570482 0.000000 43 H 7.122573 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484695233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000003 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000040 -0.000000045 -0.000001111 2 9 0.000000031 0.000001545 0.000000053 3 9 0.000000128 0.000001321 0.000000953 4 8 -0.000000016 0.000000817 -0.000000889 5 1 -0.000000006 0.000001306 -0.000000931 6 7 0.000000141 0.000002681 0.000000126 7 7 0.000000114 0.000001799 -0.000000635 8 7 0.000000086 0.000001780 -0.000000168 9 7 0.000000083 -0.000000744 -0.000000245 10 7 -0.000000213 -0.000003817 0.000000833 11 6 0.000000174 0.000002549 -0.000000539 12 6 0.000000127 0.000002114 0.000000133 13 6 0.000000095 0.000000963 -0.000000080 14 6 -0.000000070 0.000000934 -0.000000225 15 6 -0.000000017 0.000000856 0.000000188 16 6 0.000000163 0.000001137 -0.000000084 17 6 0.000000147 0.000001154 0.000000334 18 6 0.000000093 0.000001406 0.000000987 19 6 0.000000324 0.000001271 0.000001144 20 6 0.000000162 0.000001142 0.000000872 21 6 -0.000000029 0.000000200 0.000000103 22 6 -0.000000039 -0.000000141 -0.000000339 23 6 -0.000000199 -0.000000952 -0.000001046 24 6 -0.000000113 -0.000001085 -0.000000320 25 6 -0.000000121 -0.000001691 -0.000000162 26 6 -0.000000255 -0.000002151 -0.000000422 27 6 -0.000000169 -0.000002385 -0.000000211 28 6 -0.000000181 -0.000002743 0.000000450 29 6 -0.000000207 -0.000002522 0.000000913 30 6 -0.000000055 -0.000001696 0.000000532 31 6 -0.000000038 -0.000003594 0.000000108 32 1 0.000000137 0.000002904 -0.000000804 33 1 0.000000141 0.000001888 0.000000681 34 1 0.000000037 0.000001141 -0.000000581 35 1 0.000000150 0.000001206 0.000001284 36 1 0.000000047 -0.000000018 0.000000379 37 1 -0.000000215 -0.000001084 -0.000001332 38 1 -0.000000213 -0.000002029 -0.000001054 39 1 -0.000000221 -0.000002982 -0.000000665 40 1 -0.000000045 -0.000002543 0.000001153 41 1 -0.000000011 -0.000001513 0.000000737 42 1 0.000000080 0.000000835 0.000000348 43 1 0.000000012 0.000000784 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003817 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000064 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 43 44 46 66 73 74 76 85 106 108 113 114 138 DE= -2.09D-11 DEPred=-1.04D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00010 0.00149 0.00246 0.00344 0.00600 Eigenvalues --- 0.00705 0.01211 0.01494 0.01562 0.01622 Eigenvalues --- 0.01723 0.01839 0.01933 0.01981 0.02041 Eigenvalues --- 0.02089 0.02095 0.02139 0.02154 0.02173 Eigenvalues --- 0.02190 0.02205 0.02221 0.02266 0.02320 Eigenvalues --- 0.02417 0.02492 0.02541 0.02588 0.02691 Eigenvalues --- 0.02988 0.03510 0.04201 0.05296 0.05613 Eigenvalues --- 0.05773 0.05983 0.06693 0.06788 0.07560 Eigenvalues --- 0.07693 0.07939 0.09077 0.10348 0.12072 Eigenvalues --- 0.12867 0.13442 0.14434 0.14857 0.15625 Eigenvalues --- 0.15950 0.15971 0.16003 0.16024 0.16041 Eigenvalues --- 0.16104 0.17205 0.18573 0.19596 0.20551 Eigenvalues --- 0.21551 0.22007 0.22273 0.22720 0.23274 Eigenvalues --- 0.23866 0.24055 0.24399 0.24787 0.24957 Eigenvalues --- 0.25717 0.26574 0.26987 0.27679 0.28709 Eigenvalues --- 0.29608 0.30012 0.30832 0.31655 0.32587 Eigenvalues --- 0.32776 0.33311 0.34405 0.34509 0.34858 Eigenvalues --- 0.34930 0.35305 0.35375 0.35400 0.35437 Eigenvalues --- 0.35477 0.35508 0.35649 0.35818 0.35951 Eigenvalues --- 0.36172 0.36274 0.38448 0.40280 0.41834 Eigenvalues --- 0.42644 0.43433 0.45272 0.45896 0.45960 Eigenvalues --- 0.46897 0.47453 0.47877 0.49447 0.50353 Eigenvalues --- 0.51209 0.51598 0.51889 0.52368 0.54207 Eigenvalues --- 0.54912 0.55958 0.56548 0.59372 0.60930 Eigenvalues --- 0.64133 0.69683 1.29619 Eigenvalue 1 is 9.63D-05 Eigenvector: D87 D85 D88 D86 D76 1 0.49439 0.48278 0.47825 0.46664 -0.08055 D75 D78 D92 D77 D80 1 -0.07566 -0.07182 0.07002 -0.06693 -0.06372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.68469288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66695 0.33305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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-0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.016519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636911 5.304888 7.292627 2 9 0 -1.112334 7.928933 3.839650 3 9 0 3.889884 9.619471 3.879502 4 8 0 3.111913 5.625457 4.902897 5 1 0 3.255991 5.387750 3.965294 6 7 0 5.261655 7.451505 0.951908 7 7 0 4.353250 6.048869 2.459976 8 7 0 4.952817 7.085678 3.083765 9 7 0 2.052644 7.543066 8.479013 10 7 0 -0.385714 9.409307 15.450009 11 6 0 4.561696 6.314291 1.182957 12 6 0 5.485900 7.911100 2.171140 13 6 0 4.938234 7.172795 4.535975 14 6 0 3.537413 6.927714 5.062584 15 6 0 2.418961 8.006993 4.925732 16 6 0 1.062354 7.512970 4.591958 17 6 0 0.117046 8.365568 4.153000 18 6 0 0.347504 9.796698 4.257208 19 6 0 1.635676 10.182257 4.203039 20 6 0 2.660485 9.346057 4.363884 21 6 0 3.072426 7.578969 6.295714 22 6 0 2.291764 6.919477 7.363191 23 6 0 1.000777 5.525859 8.868906 24 6 0 1.320359 6.766161 9.349999 25 6 0 0.952475 7.318228 10.667597 26 6 0 0.308912 6.531155 11.632059 27 6 0 -0.038607 7.064142 12.862985 28 6 0 0.260170 8.402500 13.146014 29 6 0 0.906700 9.198280 12.194202 30 6 0 1.248523 8.654629 10.964986 31 6 0 -0.097619 8.960174 14.422264 32 1 0 4.195815 5.665579 0.400367 33 1 0 6.011997 8.816015 2.438618 34 1 0 0.832092 6.462163 4.717007 35 1 0 -0.482307 10.433347 4.558929 36 1 0 3.700065 8.372165 6.689685 37 1 0 0.433125 4.738985 9.343522 38 1 0 0.080412 5.490897 11.427587 39 1 0 -0.536082 6.451638 13.606327 40 1 0 1.136011 10.233565 12.420366 41 1 0 1.748778 9.261423 10.219814 42 1 0 5.324478 8.148098 4.821096 43 1 0 5.582451 6.391187 4.947648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134881 0.000000 3 F 5.944824 5.280311 0.000000 4 O 2.826518 4.927551 4.195798 0.000000 5 H 3.701274 5.055261 4.279794 0.977938 0.000000 6 N 7.612585 7.013895 3.892639 4.854499 4.166805 7 N 5.593436 5.942285 3.870266 2.772736 1.976624 8 N 5.646323 6.169967 2.860617 2.971602 2.557200 9 N 2.567058 5.629357 5.370513 4.193791 5.144617 10 N 9.353083 11.726889 12.336998 11.738504 12.701717 11 C 6.848454 6.469908 4.318206 4.051459 3.210100 12 C 6.916407 6.805948 2.895565 4.280477 3.815597 13 C 4.689023 6.137262 2.741572 2.421639 2.518333 14 C 3.349412 4.911023 2.961330 1.379284 1.911735 15 C 3.676298 3.695363 2.420391 2.480407 2.912644 16 C 3.535443 2.338431 3.597202 2.803583 3.117901 17 C 4.640583 1.341720 3.985145 4.127927 4.330775 18 C 5.572494 2.407078 3.566866 5.045605 5.289928 19 C 5.773585 3.572265 2.345817 4.840816 5.066482 20 C 5.094731 4.064139 1.349371 3.786448 4.022647 21 C 2.868098 4.864867 3.266491 2.399522 3.204058 22 C 1.743763 5.002222 4.688287 2.898306 3.849886 23 C 1.714104 5.960992 7.070979 4.494001 5.399118 24 C 2.543286 6.134654 6.683574 4.928244 5.885723 25 C 3.989037 7.159417 7.746117 6.384388 7.345325 26 C 4.700850 8.043343 9.080925 7.345661 8.292885 27 C 6.077107 9.128051 10.132408 8.680932 9.635017 28 C 6.764078 9.418940 10.026169 9.153872 10.116781 29 C 6.302154 8.688284 8.843699 8.413748 9.367722 30 C 4.985763 7.541265 7.623109 7.028302 7.981109 31 C 8.197648 10.681049 11.290911 10.584884 11.548035 32 H 7.360797 6.717730 5.275532 4.631331 3.697183 33 H 7.418274 7.314773 2.687946 4.966168 4.656104 34 H 2.936126 2.588815 4.474382 2.435614 2.755852 35 H 6.185894 2.680743 4.498896 6.012698 6.307561 36 H 3.745442 5.610556 3.080411 3.329105 4.065248 37 H 2.444488 6.546512 8.100854 5.261263 6.108584 38 H 4.422124 8.058750 9.409079 7.195810 8.110533 39 H 6.774935 9.894566 11.146096 9.473126 10.414470 40 H 7.129970 9.164882 8.994847 9.036105 9.973188 41 H 4.922917 7.118145 6.701648 6.583920 7.509731 42 H 5.271666 6.514892 2.260442 3.356465 3.553949 43 H 4.716594 6.957907 3.798359 2.586871 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614698 6.142386 0.000000 10 N 15.681859 14.229943 13.668327 7.617298 0.000000 11 C 1.355206 1.320861 2.088321 7.812661 15.414434 12 C 1.322135 2.198687 1.341038 7.191103 14.596193 13 C 3.609407 2.432116 1.454894 4.900130 12.347572 14 C 4.488321 2.865576 2.438041 3.775604 11.377514 15 C 4.917393 3.695359 3.265286 3.602114 10.981489 16 C 5.557685 4.185563 4.194392 4.011331 11.117116 17 C 6.127765 5.116527 5.115277 4.810139 11.356257 18 C 6.369759 5.772545 5.471335 5.080354 11.223478 19 C 5.583420 5.244842 4.673863 5.042137 11.453288 20 C 4.690095 4.166745 3.464505 4.533711 11.497196 21 C 5.776264 4.323725 3.754440 2.409988 9.955400 22 C 7.085750 5.389731 5.042055 1.300423 8.874952 23 C 9.194675 7.251690 7.177710 2.308151 7.766237 24 C 9.302228 7.562100 7.250002 1.377838 6.863456 25 C 10.629272 8.974497 8.577373 2.459843 5.388397 26 C 11.808571 10.035756 9.744059 3.742495 4.831460 27 C 13.042875 11.337627 10.979432 4.880769 3.508986 28 C 13.214214 11.682649 11.180510 5.072719 2.596001 29 C 12.182201 10.795955 10.189907 4.225582 3.509295 30 C 10.854237 9.421492 8.848562 2.839409 4.832774 31 C 14.575609 13.091305 12.553175 6.477195 1.158007 32 H 2.151684 2.100877 3.128955 8.566368 16.170888 33 H 2.152953 3.226297 2.128883 7.333707 14.511341 34 H 5.897100 4.202803 4.476229 4.100096 11.196698 35 H 7.409121 6.856520 6.551608 5.490606 10.939544 36 H 6.017330 4.869784 4.028287 2.569649 9.721755 37 H 10.054435 8.029097 8.069644 3.351580 7.731209 38 H 11.850279 9.949197 9.793009 4.098193 5.634811 39 H 13.955207 12.178215 11.885046 5.846543 3.488493 40 H 12.501453 11.272608 10.566424 4.859348 3.489095 41 H 10.075227 8.793115 8.119294 2.464848 5.650917 42 H 3.931896 3.305289 2.070069 4.944828 12.131395 43 H 4.146459 2.795823 2.086340 5.124149 12.451009 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059181 3.622720 1.516470 0.000000 15 C 4.633025 4.123480 2.682263 1.560291 0.000000 16 C 5.030260 5.058322 3.891181 2.586489 1.481838 17 C 5.725715 5.740984 4.981288 3.820167 2.454486 18 C 6.271970 5.857497 5.295034 4.365228 2.817960 19 C 5.713462 4.910294 4.480468 3.866196 2.422311 20 C 4.787954 3.853595 3.152907 2.665627 1.472107 21 C 5.473355 4.790332 2.596709 1.470019 1.577045 22 C 6.611667 6.176020 3.880866 2.616200 2.672093 23 C 8.507384 8.406294 6.081961 4.784120 4.869897 24 C 8.798354 8.378463 6.035660 4.829426 4.724482 25 C 10.197685 9.648483 7.314657 6.184706 5.966071 26 C 11.283481 10.872647 8.496866 7.330654 7.183679 27 C 12.575695 12.064537 9.701538 8.582120 8.362332 28 C 12.883263 12.165426 9.875688 8.846307 8.508222 29 C 11.955078 11.094488 8.888435 7.933227 7.519093 30 C 10.589730 9.789787 7.559231 6.561982 6.185624 31 C 14.282477 13.504306 11.238026 10.244411 9.870453 32 H 1.080343 3.137247 4.463870 4.874704 5.396143 33 H 3.152567 1.080367 2.872638 4.071173 4.444116 34 H 5.140167 5.498980 4.171111 2.766752 2.224459 35 H 7.335242 6.905270 6.325661 5.357357 3.799880 36 H 5.941491 4.880475 2.758626 2.181824 2.210455 37 H 9.280168 9.329304 7.023670 5.723073 5.842970 38 H 11.212151 10.989017 8.597762 7.384346 7.353480 39 H 13.429308 13.006068 10.618826 9.477107 9.300760 40 H 12.384482 11.373742 9.273016 8.416195 7.922950 41 H 9.912764 8.976113 6.844050 5.936534 5.481793 42 H 4.144966 2.665426 1.087058 2.177443 2.910823 43 H 3.901378 3.166774 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757725 2.368354 1.345726 0.000000 20 C 2.442590 2.734029 2.358886 1.332417 0.000000 21 C 2.635816 3.734197 4.061899 3.636020 2.650332 22 C 3.089242 4.138345 4.658935 4.589416 3.875576 23 C 4.716428 5.575366 6.319382 6.622345 6.135452 24 C 4.823199 5.569099 6.005590 6.185493 5.771754 25 C 6.079753 6.650928 6.899412 7.103516 6.838582 26 C 7.148053 7.703130 8.065587 8.383388 8.141250 27 C 8.356043 8.808051 9.037440 9.355240 9.204725 28 C 8.637513 8.994228 8.997904 9.221515 9.153012 29 C 7.788364 8.122677 7.979140 8.084448 8.025677 30 C 6.477155 6.911364 6.863704 6.943159 6.785740 31 C 10.003742 10.288703 10.209126 10.436970 10.436813 32 H 5.549852 6.165108 6.837461 6.435449 5.622510 33 H 5.552816 6.155685 6.029552 4.912432 3.901311 34 H 1.082984 2.110059 3.400789 3.840444 3.432865 35 H 3.303887 2.190824 1.088551 2.162303 3.331274 36 H 3.477958 4.390084 4.380172 3.704260 2.727369 37 H 5.537896 6.339837 7.173450 7.582869 7.140241 38 H 7.195750 7.822064 8.368129 8.753387 8.450736 39 H 9.216305 9.667217 9.968759 10.346780 10.198944 40 H 8.288006 8.536805 8.212779 8.232664 8.247339 41 H 5.933046 6.345971 6.148395 6.087882 5.927082 42 H 4.315274 5.254617 5.273152 4.257588 2.956519 43 H 4.670780 5.865177 6.283223 5.523014 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020648 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207419 4.267474 2.792397 29 C 6.488813 5.518152 4.955110 3.765077 2.422233 30 C 5.126965 4.131831 3.774139 2.485891 1.400733 31 C 8.831632 7.726843 6.621236 5.705456 4.230390 32 H 6.299061 7.326567 9.052290 9.464430 10.893416 33 H 5.004853 6.456657 8.791249 8.601195 9.775390 34 H 2.959504 3.056480 4.259506 4.668558 6.013058 35 H 4.878526 5.282673 6.697678 6.297000 7.005598 36 H 1.085497 2.132422 4.487384 3.914016 4.948113 37 H 4.931587 3.482929 1.080121 2.212842 2.945402 38 H 6.296691 4.842544 2.719401 2.734984 2.162687 39 H 8.230265 6.869667 5.065782 4.654205 3.406304 40 H 6.950392 6.155807 5.898614 4.635087 3.406622 41 H 4.470041 3.733610 4.042140 2.677024 2.147235 42 H 2.751390 4.143563 6.477291 6.201103 7.347427 43 H 3.086800 4.116134 6.092355 6.138952 7.417136 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721645 2.455560 1.437994 2.455527 3.722664 32 H 11.916717 13.236432 13.617325 12.743343 11.368031 33 H 11.057357 12.179750 12.161531 11.017332 9.768095 34 H 6.935159 8.214466 8.668343 7.962434 6.634574 35 H 8.116792 8.972500 8.855148 7.858252 6.870020 36 H 6.270271 7.334727 7.315598 6.227765 4.936400 37 H 2.909416 4.244467 5.283010 5.313752 4.315818 38 H 1.084508 2.132987 3.385667 3.874938 3.404069 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874163 3.393574 2.147391 1.083391 42 H 8.611599 9.726748 9.747625 8.659234 7.390357 43 H 8.515349 9.731481 9.979241 9.069452 7.753352 31 32 33 34 35 31 C 0.000000 32 H 15.030020 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064613 5.530150 6.128874 0.000000 35 H 9.980160 7.868295 7.020503 4.186041 0.000000 36 H 8.634867 6.864903 4.859384 3.970496 5.126483 37 H 6.625235 9.746612 9.768505 4.953096 7.493738 38 H 4.586466 11.771433 11.271277 6.822043 8.480739 39 H 2.674090 14.050128 13.159990 8.993999 9.884954 40 H 2.674128 13.217763 11.199107 8.582400 8.028765 41 H 4.600056 10.739629 8.883718 6.241560 6.196513 42 H 11.056267 5.194191 2.568073 4.799452 6.245786 43 H 11.341571 4.809056 3.515613 4.756484 7.298729 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622032 2.243458 0.000000 39 H 8.335064 4.695108 2.459674 0.000000 40 H 6.548274 6.336515 4.959113 4.301787 0.000000 41 H 4.130389 4.790749 4.296397 4.958220 2.482533 42 H 2.486071 7.483296 8.843453 10.696000 8.924200 43 H 3.240732 6.969149 8.548249 10.602491 9.506641 41 42 43 41 H 0.000000 42 H 6.570486 0.000000 43 H 7.122573 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276226 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483522733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2452 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2655 607. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000000190 -0.000001015 2 9 0.000000150 0.000001534 0.000000061 3 9 0.000000183 0.000001400 0.000000959 4 8 0.000000031 0.000001122 -0.000000857 5 1 0.000000058 0.000001342 -0.000001105 6 7 0.000000130 0.000002499 -0.000000044 7 7 0.000000083 0.000002184 -0.000000635 8 7 0.000000224 0.000001471 -0.000000076 9 7 -0.000000157 -0.000000755 0.000000235 10 7 -0.000000184 -0.000003933 0.000000667 11 6 0.000000178 0.000002665 -0.000000611 12 6 0.000000038 0.000001895 0.000000304 13 6 -0.000000107 0.000001032 -0.000000150 14 6 0.000000132 0.000000364 -0.000000289 15 6 0.000000115 0.000001149 0.000000075 16 6 -0.000000007 0.000001077 -0.000000070 17 6 0.000000195 0.000001647 0.000000383 18 6 0.000000163 0.000000996 0.000000915 19 6 0.000000039 0.000001538 0.000001334 20 6 0.000000165 0.000000852 0.000000754 21 6 0.000000051 0.000000332 0.000000036 22 6 0.000000034 -0.000000456 -0.000000256 23 6 -0.000000033 -0.000000713 -0.000000838 24 6 -0.000000103 -0.000001066 -0.000000494 25 6 -0.000000075 -0.000001648 -0.000000154 26 6 -0.000000080 -0.000002046 -0.000000699 27 6 -0.000000168 -0.000002853 -0.000000402 28 6 -0.000000177 -0.000002891 0.000000262 29 6 -0.000000027 -0.000002328 0.000000555 30 6 -0.000000098 -0.000002063 0.000000346 31 6 -0.000000236 -0.000003048 0.000001040 32 1 0.000000083 0.000002949 -0.000000862 33 1 0.000000184 0.000001972 0.000000685 34 1 -0.000000031 0.000000983 -0.000000548 35 1 0.000000231 0.000001175 0.000001117 36 1 -0.000000049 0.000000183 0.000000465 37 1 -0.000000174 -0.000001045 -0.000001424 38 1 -0.000000243 -0.000001998 -0.000001041 39 1 -0.000000287 -0.000002989 -0.000000551 40 1 -0.000000068 -0.000002450 0.000001225 41 1 -0.000000051 -0.000001514 0.000000756 42 1 0.000000098 0.000000893 0.000000339 43 1 0.000000027 0.000000729 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003933 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 0.000000445 RMS 0.000000079 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 43 44 46 66 73 74 76 85 106 108 113 114 139 DE= -3.64D-11 DEPred=-1.02D-11 R= 3.58D+00 Trust test= 3.58D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00008 0.00199 0.00249 0.00308 0.00654 Eigenvalues --- 0.00752 0.01228 0.01420 0.01563 0.01631 Eigenvalues --- 0.01733 0.01839 0.01940 0.01983 0.02045 Eigenvalues --- 0.02092 0.02094 0.02134 0.02151 0.02173 Eigenvalues --- 0.02189 0.02205 0.02221 0.02277 0.02308 Eigenvalues --- 0.02448 0.02524 0.02537 0.02580 0.02701 Eigenvalues --- 0.02956 0.03368 0.04143 0.05283 0.05632 Eigenvalues --- 0.05775 0.05947 0.06684 0.06783 0.07561 Eigenvalues --- 0.07710 0.07979 0.09107 0.10452 0.12189 Eigenvalues --- 0.12728 0.13671 0.14418 0.14753 0.15683 Eigenvalues --- 0.15954 0.15987 0.16008 0.16037 0.16048 Eigenvalues --- 0.16121 0.17210 0.18600 0.19663 0.20538 Eigenvalues --- 0.21429 0.21961 0.22609 0.22762 0.23190 Eigenvalues --- 0.23860 0.24161 0.24472 0.24800 0.24901 Eigenvalues --- 0.25818 0.26789 0.27140 0.27576 0.28819 Eigenvalues --- 0.29613 0.30308 0.30845 0.31624 0.32592 Eigenvalues --- 0.33184 0.33537 0.34369 0.34549 0.34895 Eigenvalues --- 0.34995 0.35304 0.35358 0.35403 0.35451 Eigenvalues --- 0.35483 0.35515 0.35597 0.35849 0.35969 Eigenvalues --- 0.36180 0.36635 0.38893 0.40298 0.42041 Eigenvalues --- 0.42644 0.43961 0.45495 0.45888 0.45964 Eigenvalues --- 0.46797 0.47259 0.47874 0.49643 0.50101 Eigenvalues --- 0.51155 0.51426 0.51845 0.52470 0.54134 Eigenvalues --- 0.54986 0.56129 0.56398 0.59352 0.60956 Eigenvalues --- 0.64007 0.69634 1.29922 Eigenvalue 1 is 7.99D-05 Eigenvector: D87 D85 D88 D86 D92 1 0.50126 0.48770 0.48769 0.47412 0.06947 D76 D83 D99 D90 D78 1 -0.05969 0.05781 -0.05629 0.05596 -0.05409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.79376248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87214 0.12786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 -0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 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-0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.424800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636911 5.304885 7.292632 2 9 0 -1.112325 7.928923 3.839635 3 9 0 3.889890 9.619468 3.879514 4 8 0 3.111917 5.625453 4.902899 5 1 0 3.255993 5.387751 3.965295 6 7 0 5.261640 7.451521 0.951908 7 7 0 4.353233 6.048883 2.459972 8 7 0 4.952816 7.085679 3.083765 9 7 0 2.052655 7.543060 8.479020 10 7 0 -0.385734 9.409313 15.450004 11 6 0 4.561671 6.314312 1.182953 12 6 0 5.485898 7.911104 2.171143 13 6 0 4.938237 7.172791 4.535976 14 6 0 3.537417 6.927709 5.062588 15 6 0 2.418963 8.006988 4.925732 16 6 0 1.062359 7.512963 4.591955 17 6 0 0.117053 8.365560 4.152990 18 6 0 0.347508 9.796690 4.257192 19 6 0 1.635681 10.182254 4.203035 20 6 0 2.660488 9.346050 4.363884 21 6 0 3.072428 7.578965 6.295716 22 6 0 2.291770 6.919472 7.363196 23 6 0 1.000783 5.525857 8.868914 24 6 0 1.320369 6.766158 9.350006 25 6 0 0.952484 7.318226 10.667603 26 6 0 0.308911 6.531156 11.632062 27 6 0 -0.038613 7.064145 12.862985 28 6 0 0.260167 8.402504 13.146014 29 6 0 0.906706 9.198280 12.194205 30 6 0 1.248534 8.654626 10.964992 31 6 0 -0.097630 8.960182 14.422261 32 1 0 4.195776 5.665612 0.400362 33 1 0 6.012005 8.816012 2.438624 34 1 0 0.832096 6.462156 4.717007 35 1 0 -0.482307 10.433339 4.558896 36 1 0 3.700061 8.372166 6.689687 37 1 0 0.433129 4.738984 9.343529 38 1 0 0.080406 5.490900 11.427588 39 1 0 -0.536097 6.451644 13.606323 40 1 0 1.136018 10.233565 12.420369 41 1 0 1.748795 9.261418 10.219823 42 1 0 5.324484 8.148093 4.821098 43 1 0 5.582454 6.391181 4.947646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944823 5.280311 0.000000 4 O 2.826523 4.927548 4.195797 0.000000 5 H 3.701279 5.055249 4.279791 0.977937 0.000000 6 N 7.612587 7.013865 3.892629 4.854499 4.166805 7 N 5.593438 5.942251 3.870254 2.772733 1.976620 8 N 5.646328 6.169954 2.860614 2.971601 2.557198 9 N 2.567058 5.629376 5.370508 4.193792 5.144618 10 N 9.353082 11.726899 12.336992 11.738509 12.701720 11 C 6.848455 6.469865 4.318192 4.051457 3.210099 12 C 6.916411 6.805934 2.895562 4.280476 3.815596 13 C 4.689027 6.137257 2.741569 2.421638 2.518331 14 C 3.349415 4.911023 2.961328 1.379283 1.911733 15 C 3.676300 3.695362 2.420390 2.480407 2.912638 16 C 3.535445 2.338431 3.597202 2.803582 3.117893 17 C 4.640588 1.341721 3.985143 4.127925 4.330764 18 C 5.572501 2.407077 3.566863 5.045603 5.289917 19 C 5.773590 3.572267 2.345816 4.840818 5.066477 20 C 5.094732 4.064136 1.349370 3.786445 4.022640 21 C 2.868099 4.864870 3.266486 2.399523 3.204057 22 C 1.743763 5.002233 4.688284 2.898308 3.849887 23 C 1.714104 5.961006 7.070976 4.494005 5.399123 24 C 2.543286 6.134673 6.683570 4.928247 5.885725 25 C 3.989037 7.159437 7.746111 6.384391 7.345327 26 C 4.700848 8.043356 9.080918 7.345664 8.292888 27 C 6.077105 9.128063 10.132401 8.680936 9.635020 28 C 6.764078 9.418954 10.026162 9.153876 10.116784 29 C 6.302154 8.688302 8.843691 8.413750 9.367724 30 C 4.985763 7.541287 7.623102 7.028304 7.981110 31 C 8.197648 10.681061 11.290903 10.584889 11.548038 32 H 7.360795 6.717672 5.275513 4.631329 3.697181 33 H 7.418278 7.314768 2.687950 4.966168 4.656103 34 H 2.936128 2.588814 4.474384 2.435614 2.755847 35 H 6.185907 2.680738 4.498895 6.012700 6.307552 36 H 3.745444 5.610555 3.080401 3.329108 4.065249 37 H 2.444487 6.546525 8.100851 5.261268 6.108590 38 H 4.422122 8.058758 9.409073 7.195813 8.110537 39 H 6.774933 9.894574 11.146088 9.473130 10.414473 40 H 7.129970 9.164901 8.994839 9.036107 9.973188 41 H 4.922918 7.118170 6.701642 6.583922 7.509731 42 H 5.271670 6.514892 2.260439 3.356464 3.553948 43 H 4.716599 6.957902 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183115 6.614693 6.142386 0.000000 10 N 15.681855 14.229942 13.668330 7.617301 0.000000 11 C 1.355205 1.320862 2.088322 7.812654 15.414428 12 C 1.322135 2.198686 1.341038 7.191101 14.596193 13 C 3.609408 2.432117 1.454895 4.900130 12.347579 14 C 4.488319 2.865571 2.438041 3.775604 11.377517 15 C 4.917380 3.695342 3.265281 3.602119 10.981491 16 C 5.557668 4.185539 4.194385 4.011341 11.117119 17 C 6.127737 5.116495 5.115265 4.810155 11.356265 18 C 6.369726 5.772512 5.471322 5.080373 11.223491 19 C 5.583395 5.244818 4.673855 5.042148 11.453291 20 C 4.690076 4.166723 3.464498 4.533715 11.497197 21 C 5.776259 4.323719 3.754440 2.409988 9.955403 22 C 7.085747 5.389727 5.042055 1.300423 8.874954 23 C 9.194676 7.251691 7.177713 2.308151 7.766236 24 C 9.302225 7.562098 7.250003 1.377838 6.863457 25 C 10.629267 8.974494 8.577373 2.459843 5.388398 26 C 11.808568 10.035754 9.744061 3.742495 4.831460 27 C 13.042871 11.337625 10.979433 4.880769 3.508985 28 C 13.214209 11.682646 11.180511 5.072720 2.596002 29 C 12.182194 10.795951 10.189907 4.225583 3.509297 30 C 10.854231 9.421487 8.848561 2.839410 4.832776 31 C 14.575604 13.091303 12.553177 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566358 16.170878 33 H 2.152953 3.226296 2.128882 7.333705 14.511343 34 H 5.897090 4.202786 4.476226 4.100105 11.196700 35 H 7.409084 6.856486 6.551595 5.490639 10.939570 36 H 6.017327 4.869781 4.028289 2.569645 9.721757 37 H 10.054436 8.029098 8.069647 3.351580 7.731206 38 H 11.850277 9.949197 9.793011 4.098192 5.634810 39 H 13.955204 12.178215 11.885049 5.846543 3.488492 40 H 12.501445 11.272602 10.566423 4.859349 3.489099 41 H 10.075219 8.793109 8.119292 2.464849 5.650919 42 H 3.931895 3.305288 2.070069 4.944827 12.131401 43 H 4.146464 2.795831 2.086342 5.124150 12.451021 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481602 2.537219 0.000000 14 C 4.059176 3.622720 1.516470 0.000000 15 C 4.633006 4.123475 2.682263 1.560293 0.000000 16 C 5.030233 5.058315 3.891180 2.586490 1.481837 17 C 5.725676 5.740970 4.981284 3.820167 2.454484 18 C 6.271927 5.857481 5.295031 4.365230 2.817961 19 C 5.713430 4.910283 4.480468 3.866199 2.422314 20 C 4.787928 3.853587 3.152905 2.665627 1.472106 21 C 5.473348 4.790330 2.596710 1.470019 1.577047 22 C 6.611661 6.176019 3.880867 2.616200 2.672096 23 C 8.507384 8.406296 6.081964 4.784122 4.869900 24 C 8.798349 8.378461 6.035661 4.829426 4.724486 25 C 10.197679 9.648482 7.314659 6.184706 5.966074 26 C 11.283477 10.872646 8.496869 7.330655 7.183680 27 C 12.575691 12.064537 9.701541 8.582121 8.362333 28 C 12.883257 12.165424 9.875691 8.846308 8.508223 29 C 11.955070 11.094485 8.888437 7.933228 7.519095 30 C 10.589722 9.789784 7.559232 6.561982 6.185628 31 C 14.282471 13.504305 11.238031 10.244413 9.870455 32 H 1.080343 3.137246 4.463872 4.874698 5.396118 33 H 3.152567 1.080367 2.872636 4.071174 4.444117 34 H 5.140148 5.498977 4.171112 2.766755 2.224460 35 H 7.335195 6.905253 6.325662 5.357363 3.799884 36 H 5.941485 4.880475 2.758632 2.181826 2.210453 37 H 9.280168 9.329306 7.023673 5.723075 5.842972 38 H 11.212149 10.989018 8.597766 7.384347 7.353480 39 H 13.429304 13.006068 10.618831 9.477108 9.300760 40 H 12.384472 11.373738 9.273018 8.416196 7.922952 41 H 9.912755 8.976109 6.844049 5.936535 5.481798 42 H 4.144965 2.665424 1.087058 2.177444 2.910826 43 H 3.901386 3.166774 1.093344 2.117368 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442589 2.734026 2.358884 1.332418 0.000000 21 C 2.635818 3.734200 4.061905 3.636024 2.650332 22 C 3.089249 4.138356 4.658948 4.589425 3.875578 23 C 4.716435 5.575378 6.319395 6.622353 6.135454 24 C 4.823208 5.569114 6.005608 6.185503 5.771757 25 C 6.079761 6.650943 6.899431 7.103525 6.838584 26 C 7.148057 7.703140 8.065599 8.383393 8.141250 27 C 8.356046 8.808060 9.037452 9.355244 9.204724 28 C 8.637518 8.994239 8.997918 9.221520 9.153012 29 C 7.788371 8.122692 7.979158 8.084455 8.025678 30 C 6.477164 6.911381 6.863726 6.943169 6.785743 31 C 10.003745 10.288712 10.209139 10.436973 10.436812 32 H 5.549817 6.165056 6.837405 6.435407 5.622477 33 H 5.552816 6.155681 6.029548 4.912431 3.901312 34 H 1.082984 2.110059 3.400789 3.840448 3.432865 35 H 3.303889 2.190823 1.088550 2.162303 3.331275 36 H 3.477956 4.390082 4.380172 3.704257 2.727365 37 H 5.537901 6.339847 7.173461 7.582876 7.140242 38 H 7.195752 7.822071 8.368138 8.753391 8.450735 39 H 9.216306 9.667223 9.968768 10.346782 10.198942 40 H 8.288013 8.536820 8.212799 8.232672 8.247341 41 H 5.933058 6.345991 6.148421 6.087895 5.927087 42 H 4.315275 5.254616 5.273153 4.257591 2.956522 43 H 4.670778 5.865173 6.283221 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889514 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865753 3.587729 2.539725 1.475189 0.000000 26 C 6.100124 4.722895 3.020646 2.507200 1.401372 27 C 7.285097 5.974888 4.404461 3.778445 2.422092 28 C 7.450746 6.306170 5.207417 4.267474 2.792397 29 C 6.488814 5.518154 4.955109 3.765077 2.422233 30 C 5.126965 4.131832 3.774138 2.485891 1.400732 31 C 8.831634 7.726845 6.621236 5.705457 4.230391 32 H 6.299051 7.326559 9.052287 9.464423 10.893408 33 H 5.004853 6.456657 8.791251 8.601195 9.775388 34 H 2.959506 3.056486 4.259512 4.668566 6.013065 35 H 4.878539 5.282695 6.697701 6.297031 7.005631 36 H 1.085497 2.132421 4.487384 3.914013 4.948110 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296691 4.842544 2.719398 2.734984 2.162687 39 H 8.230266 6.869668 5.065780 4.654205 3.406304 40 H 6.950393 6.155808 5.898613 4.635087 3.406622 41 H 4.470041 3.733611 4.042140 2.677024 2.147235 42 H 2.751392 4.143564 6.477293 6.201104 7.347427 43 H 3.086803 4.116136 6.092359 6.138954 7.417139 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916710 13.236424 13.617314 12.743330 11.368019 33 H 11.057357 12.179750 12.161531 11.017330 9.768093 34 H 6.935162 8.214468 8.668346 7.962439 6.634581 35 H 8.116818 8.972526 8.855177 7.858287 6.870058 36 H 6.270270 7.334726 7.315597 6.227762 4.936396 37 H 2.909415 4.244465 5.283009 5.313751 4.315817 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611601 9.726751 9.747628 8.659235 7.390356 43 H 8.515355 9.731488 9.979248 9.069457 7.753354 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064615 5.530123 6.128876 0.000000 35 H 9.980187 7.868233 7.020498 4.186042 0.000000 36 H 8.634867 6.864895 4.859384 3.970496 5.126491 37 H 6.625234 9.746610 9.768507 4.953101 7.493759 38 H 4.586467 11.771428 11.271278 6.822043 8.480759 39 H 2.674092 14.050121 13.159991 8.993998 9.884975 40 H 2.674129 13.217749 11.199104 8.582405 8.028801 41 H 4.600056 10.739616 8.883715 6.241569 6.196556 42 H 11.056271 5.194190 2.568070 4.799455 6.245793 43 H 11.341581 4.809067 3.515609 4.756484 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622032 2.243455 0.000000 39 H 8.335064 4.695106 2.459674 0.000000 40 H 6.548270 6.336515 4.959113 4.301788 0.000000 41 H 4.130383 4.790750 4.296397 4.958220 2.482533 42 H 2.486077 7.483299 8.843457 10.696005 8.924200 43 H 3.240743 6.969153 8.548256 10.602500 9.506645 41 42 43 41 H 0.000000 42 H 6.570484 0.000000 43 H 7.122573 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276230 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2485931180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000014 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2630 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1785 1276. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000000119 -0.000000151 -0.000001291 2 9 0.000000156 0.000001594 0.000000088 3 9 0.000000262 0.000001291 0.000000972 4 8 -0.000000042 0.000000785 -0.000000355 5 1 -0.000000005 0.000001177 -0.000001327 6 7 0.000000148 0.000002669 0.000000441 7 7 -0.000000039 0.000001685 -0.000000678 8 7 -0.000000069 0.000001816 -0.000000056 9 7 -0.000000093 -0.000000717 -0.000000313 10 7 -0.000000026 -0.000003780 0.000000664 11 6 0.000000133 0.000002496 -0.000000469 12 6 0.000000391 0.000002320 -0.000000003 13 6 0.000000144 0.000000857 -0.000000145 14 6 -0.000000136 0.000001431 -0.000000358 15 6 -0.000000051 0.000000517 0.000000414 16 6 0.000000158 0.000001056 -0.000000063 17 6 -0.000000156 0.000001072 0.000000175 18 6 0.000000291 0.000001565 0.000000898 19 6 0.000000145 0.000000809 0.000001040 20 6 0.000000165 0.000001820 0.000001036 21 6 -0.000000001 0.000000031 -0.000000000 22 6 -0.000000284 0.000000064 -0.000000204 23 6 -0.000000189 -0.000000953 -0.000001200 24 6 -0.000000044 -0.000000993 -0.000000309 25 6 -0.000000238 -0.000001711 -0.000000205 26 6 -0.000000244 -0.000002020 -0.000000327 27 6 -0.000000183 -0.000002545 -0.000000450 28 6 -0.000000055 -0.000002667 0.000000335 29 6 -0.000000149 -0.000002624 0.000000680 30 6 -0.000000099 -0.000001664 0.000000556 31 6 -0.000000360 -0.000003616 0.000000622 32 1 0.000000194 0.000002843 -0.000000849 33 1 0.000000180 0.000001917 0.000000598 34 1 0.000000047 0.000001108 -0.000000525 35 1 0.000000112 0.000001235 0.000001401 36 1 0.000000244 -0.000000153 0.000000359 37 1 -0.000000185 -0.000001090 -0.000001305 38 1 -0.000000136 -0.000002032 -0.000001008 39 1 -0.000000180 -0.000002975 -0.000000551 40 1 -0.000000058 -0.000002508 0.000001215 41 1 0.000000022 -0.000001517 0.000000679 42 1 0.000000034 0.000000802 0.000000372 43 1 0.000000075 0.000000758 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003780 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 0.000000374 RMS 0.000000118 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 43 44 46 66 73 74 76 85 106 108 113 114 140 DE= 2.46D-11 DEPred=-1.42D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00013 0.00157 0.00260 0.00321 0.00719 Eigenvalues --- 0.00839 0.01150 0.01540 0.01570 0.01715 Eigenvalues --- 0.01749 0.01840 0.01940 0.01982 0.02060 Eigenvalues --- 0.02092 0.02097 0.02145 0.02162 0.02174 Eigenvalues --- 0.02196 0.02206 0.02230 0.02268 0.02341 Eigenvalues --- 0.02436 0.02528 0.02576 0.02652 0.02724 Eigenvalues --- 0.02885 0.03392 0.04167 0.05223 0.05641 Eigenvalues --- 0.05725 0.05955 0.06696 0.06806 0.07556 Eigenvalues --- 0.07727 0.08066 0.09075 0.10250 0.12048 Eigenvalues --- 0.12861 0.13771 0.14427 0.14826 0.15534 Eigenvalues --- 0.15890 0.15961 0.16001 0.16018 0.16055 Eigenvalues --- 0.16127 0.17178 0.18612 0.19802 0.20568 Eigenvalues --- 0.21404 0.21896 0.22415 0.22605 0.23255 Eigenvalues --- 0.23873 0.24179 0.24476 0.24644 0.24899 Eigenvalues --- 0.25862 0.26313 0.27285 0.27833 0.29007 Eigenvalues --- 0.29447 0.30459 0.30582 0.31730 0.32545 Eigenvalues --- 0.33111 0.33573 0.34251 0.34548 0.34828 Eigenvalues --- 0.34944 0.35287 0.35366 0.35403 0.35452 Eigenvalues --- 0.35491 0.35521 0.35644 0.35846 0.35967 Eigenvalues --- 0.36178 0.36581 0.38900 0.40411 0.41946 Eigenvalues --- 0.42561 0.42950 0.45440 0.45723 0.45963 Eigenvalues --- 0.46683 0.47190 0.47833 0.49260 0.49934 Eigenvalues --- 0.50922 0.51434 0.51832 0.52235 0.53992 Eigenvalues --- 0.55033 0.56293 0.56718 0.59383 0.61190 Eigenvalues --- 0.64097 0.69902 1.29699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.92917686D-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: -0.11838 1.11838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60646 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 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0.00000 2.51791 R32 2.79262 -0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 0.00000 2.58550 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 0.00000 -0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79474 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 -0.00000 0.00000 1.91209 A6 2.09740 -0.00000 -0.00000 0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00000 -0.00000 0.00000 2.27367 A8 1.94953 -0.00000 -0.00000 0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A13 2.21688 0.00000 -0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A16 1.88805 0.00000 0.00000 -0.00000 0.00000 1.88805 A17 1.90405 -0.00000 -0.00000 0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.666618D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636890 5.304887 7.292628 2 9 0 -1.112316 7.928914 3.839596 3 9 0 3.889899 9.619474 3.879548 4 8 0 3.111912 5.625452 4.902898 5 1 0 3.255989 5.387752 3.965293 6 7 0 5.261645 7.451533 0.951920 7 7 0 4.353235 6.048888 2.459974 8 7 0 4.952816 7.085682 3.083774 9 7 0 2.052643 7.543058 8.479020 10 7 0 -0.385694 9.409314 15.450019 11 6 0 4.561677 6.314323 1.182957 12 6 0 5.485901 7.911111 2.171156 13 6 0 4.938234 7.172786 4.535985 14 6 0 3.537412 6.927706 5.062592 15 6 0 2.418958 8.006989 4.925734 16 6 0 1.062358 7.512962 4.591947 17 6 0 0.117058 8.365555 4.152962 18 6 0 0.347510 9.796684 4.257155 19 6 0 1.635682 10.182254 4.203018 20 6 0 2.660487 9.346051 4.363890 21 6 0 3.072419 7.578961 6.295719 22 6 0 2.291757 6.919470 7.363196 23 6 0 1.000763 5.525859 8.868910 24 6 0 1.320355 6.766157 9.350005 25 6 0 0.952477 7.318225 10.667604 26 6 0 0.308919 6.531154 11.632071 27 6 0 -0.038594 7.064143 12.862997 28 6 0 0.260181 8.402503 13.146022 29 6 0 0.906705 9.198281 12.194204 30 6 0 1.248523 8.654627 10.964988 31 6 0 -0.097603 8.960181 14.422273 32 1 0 4.195786 5.665626 0.400361 33 1 0 6.012005 8.816019 2.438641 34 1 0 0.832092 6.462156 4.717006 35 1 0 -0.482313 10.433335 4.558836 36 1 0 3.700053 8.372161 6.689692 37 1 0 0.433104 4.738987 9.343524 38 1 0 0.080421 5.490895 11.427602 39 1 0 -0.536065 6.451640 13.606343 40 1 0 1.136014 10.233567 12.420364 41 1 0 1.748773 9.261420 10.219812 42 1 0 5.324482 8.148086 4.821113 43 1 0 5.582448 6.391172 4.947651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944815 5.280317 0.000000 4 O 2.826527 4.927540 4.195798 0.000000 5 H 3.701284 5.055235 4.279797 0.977939 0.000000 6 N 7.612590 7.013840 3.892642 4.854499 4.166805 7 N 5.593443 5.942231 3.870265 2.772735 1.976622 8 N 5.646331 6.169938 2.860620 2.971601 2.557198 9 N 2.567058 5.629396 5.370489 4.193794 5.144620 10 N 9.353085 11.726955 12.336964 11.738510 12.701722 11 C 6.848461 6.469840 4.318206 4.051460 3.210101 12 C 6.916412 6.805915 2.895570 4.280476 3.815596 13 C 4.689030 6.137250 2.741568 2.421636 2.518330 14 C 3.349416 4.911019 2.961326 1.379282 1.911733 15 C 3.676299 3.695360 2.420389 2.480408 2.912640 16 C 3.535443 2.338431 3.597207 2.803578 3.117888 17 C 4.640590 1.341721 3.985147 4.127919 4.330753 18 C 5.572508 2.407076 3.566863 5.045600 5.289907 19 C 5.773595 3.572270 2.345815 4.840819 5.066474 20 C 5.094730 4.064137 1.349371 3.786446 4.022640 21 C 2.868098 4.864876 3.266473 2.399522 3.204057 22 C 1.743763 5.002244 4.688271 2.898309 3.849889 23 C 1.714104 5.961022 7.070964 4.494009 5.399128 24 C 2.543286 6.134696 6.683553 4.928249 5.885729 25 C 3.989038 7.159470 7.746090 6.384393 7.345330 26 C 4.700852 8.043402 9.080901 7.345667 8.292893 27 C 6.077108 9.128114 10.132381 8.680938 9.635025 28 C 6.764080 9.419002 10.026137 9.153877 10.116787 29 C 6.302153 8.688338 8.843662 8.413749 9.367723 30 C 4.985761 7.541315 7.623074 7.028303 7.981110 31 C 8.197651 10.681114 11.290877 10.584890 11.548041 32 H 7.360803 6.717645 5.275531 4.631333 3.697184 33 H 7.418279 7.314751 2.687952 4.966168 4.656104 34 H 2.936120 2.588812 4.474392 2.435612 2.755847 35 H 6.185922 2.680734 4.498894 6.012701 6.307544 36 H 3.745444 5.610563 3.080380 3.329107 4.065248 37 H 2.444487 6.546539 8.100840 5.261272 6.108596 38 H 4.422127 8.058809 9.409060 7.195818 8.110544 39 H 6.774938 9.894633 11.146070 9.473134 10.414479 40 H 7.129969 9.164933 8.994806 9.036105 9.973187 41 H 4.922914 7.118185 6.701610 6.583918 7.509728 42 H 5.271670 6.514889 2.260432 3.356463 3.553946 43 H 4.716605 6.957895 3.798354 2.586867 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183111 6.614694 6.142383 0.000000 10 N 15.681844 14.229940 13.668320 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812654 15.414425 12 C 1.322135 2.198686 1.341038 7.191096 14.596179 13 C 3.609407 2.432117 1.454894 4.900128 12.347567 14 C 4.488318 2.865572 2.438041 3.775603 11.377512 15 C 4.917378 3.695344 3.265282 3.602118 10.981491 16 C 5.557660 4.185534 4.194379 4.011346 11.117137 17 C 6.127715 5.116478 5.115251 4.810173 11.356306 18 C 6.369697 5.772493 5.471307 5.080399 11.223540 19 C 5.583376 5.244808 4.673847 5.042163 11.453316 20 C 4.690071 4.166723 3.464497 4.533713 11.497194 21 C 5.776256 4.323719 3.754438 2.409987 9.955398 22 C 7.085746 5.389730 5.042055 1.300423 8.874952 23 C 9.194677 7.251696 7.177714 2.308151 7.766240 24 C 9.302223 7.562100 7.250002 1.377838 6.863458 25 C 10.629263 8.974496 8.577370 2.459841 5.388399 26 C 11.808566 10.035758 9.744058 3.742493 4.831461 27 C 13.042867 11.337627 10.979428 4.880768 3.508987 28 C 13.214201 11.682646 11.180504 5.072719 2.596002 29 C 12.182183 10.795947 10.189898 4.225581 3.509296 30 C 10.854221 9.421484 8.848554 2.839407 4.832776 31 C 14.575596 13.091302 12.553169 6.477195 1.158007 32 H 2.151683 2.100878 3.128955 8.566361 16.170880 33 H 2.152952 3.226296 2.128883 7.333700 14.511323 34 H 5.897092 4.202789 4.476226 4.100102 11.196710 35 H 7.409052 6.856466 6.551582 5.490678 10.939645 36 H 6.017321 4.869780 4.028286 2.569644 9.721747 37 H 10.054438 8.029104 8.069649 3.351579 7.731214 38 H 11.850279 9.949204 9.793010 4.098191 5.634812 39 H 13.955202 12.178219 11.885045 5.846542 3.488493 40 H 12.501431 11.272596 10.566413 4.859346 3.489097 41 H 10.075207 8.793103 8.119283 2.464846 5.650920 42 H 3.931894 3.305288 2.070069 4.944823 12.131383 43 H 4.146463 2.795829 2.086341 5.124151 12.451009 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622719 1.516469 0.000000 15 C 4.633006 4.123473 2.682266 1.560296 0.000000 16 C 5.030227 5.058308 3.891177 2.586488 1.481836 17 C 5.725654 5.740953 4.981279 3.820165 2.454483 18 C 6.271901 5.857460 5.295029 4.365231 2.817961 19 C 5.713414 4.910268 4.480470 3.866203 2.422317 20 C 4.787926 3.853582 3.152907 2.665629 1.472105 21 C 5.473347 4.790327 2.596710 1.470018 1.577047 22 C 6.611663 6.176017 3.880867 2.616201 2.672096 23 C 8.507389 8.406295 6.081964 4.784123 4.869900 24 C 8.798352 8.378458 6.035659 4.829426 4.724485 25 C 10.197680 9.648476 7.314654 6.184704 5.966073 26 C 11.283481 10.872641 8.496863 7.330654 7.183683 27 C 12.575693 12.064529 9.701534 8.582119 8.362336 28 C 12.883256 12.165414 9.875683 8.846305 8.508224 29 C 11.955065 11.094473 8.888429 7.933223 7.519091 30 C 10.589718 9.789773 7.559226 6.561978 6.185623 31 C 14.282470 13.504293 11.238021 10.244410 9.870456 32 H 1.080344 3.137246 4.463872 4.874700 5.396120 33 H 3.152567 1.080367 2.872638 4.071173 4.444114 34 H 5.140152 5.498978 4.171111 2.766754 2.224460 35 H 7.335166 6.905231 6.325664 5.357369 3.799887 36 H 5.941483 4.880469 2.758630 2.181824 2.210453 37 H 9.280175 9.329307 7.023674 5.723076 5.842971 38 H 11.212156 10.989015 8.597761 7.384347 7.353487 39 H 13.429309 13.006061 10.618823 9.477107 9.300765 40 H 12.384464 11.373724 9.273009 8.416190 7.922946 41 H 9.912747 8.976097 6.844044 5.936529 5.481788 42 H 4.144965 2.665424 1.087058 2.177443 2.910829 43 H 3.901385 3.166774 1.093345 2.117369 3.552325 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453305 0.000000 19 C 2.757733 2.368358 1.345728 0.000000 20 C 2.442590 2.734026 2.358883 1.332419 0.000000 21 C 2.635818 3.734206 4.061917 3.636034 2.650331 22 C 3.089251 4.138366 4.658964 4.589436 3.875577 23 C 4.716438 5.575390 6.319413 6.622363 6.135452 24 C 4.823214 5.569134 6.005634 6.185517 5.771755 25 C 6.079770 6.650969 6.899464 7.103542 6.838581 26 C 7.148074 7.703176 8.065641 8.383416 8.141252 27 C 8.356064 8.808099 9.037498 9.355269 9.204725 28 C 8.637532 8.994275 8.997962 9.221542 9.153010 29 C 7.788378 8.122718 7.979194 8.084471 8.025672 30 C 6.477168 6.911402 6.863756 6.943182 6.785735 31 C 10.003762 10.288752 10.209187 10.436998 10.436811 32 H 5.549812 6.165035 6.837378 6.435391 5.622476 33 H 5.552809 6.155665 6.029528 4.912416 3.901306 34 H 1.082984 2.110059 3.400788 3.840452 3.432867 35 H 3.303890 2.190821 1.088551 2.162303 3.331274 36 H 3.477958 4.390091 4.380188 3.704269 2.727364 37 H 5.537903 6.339859 7.173477 7.582885 7.140240 38 H 7.195772 7.822110 8.368182 8.753417 8.450740 39 H 9.216328 9.667267 9.968819 10.346811 10.198946 40 H 8.288017 8.536843 8.212831 8.232684 8.247332 41 H 5.933054 6.346001 6.148441 6.087901 5.927074 42 H 4.315275 5.254615 5.273156 4.257596 2.956525 43 H 4.670776 5.865169 6.283222 5.523019 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865750 3.587728 2.539726 1.475189 0.000000 26 C 6.100122 4.722894 3.020650 2.507201 1.401372 27 C 7.285094 5.974888 4.404465 3.778446 2.422092 28 C 7.450742 6.306169 5.207420 4.267475 2.792398 29 C 6.488809 5.518151 4.955109 3.765076 2.422233 30 C 5.126961 4.131829 3.774138 2.485890 1.400732 31 C 8.831630 7.726844 6.621239 5.705458 4.230393 32 H 6.299051 7.326563 9.052295 9.464428 10.893412 33 H 5.004850 6.456654 8.791249 8.601190 9.775380 34 H 2.959502 3.056481 4.259508 4.668565 6.013066 35 H 4.878559 5.282722 6.697730 6.297071 7.005682 36 H 1.085498 2.132421 4.487382 3.914011 4.948106 37 H 4.931587 3.482928 1.080121 2.212843 2.945404 38 H 6.296690 4.842544 2.719404 2.734985 2.162687 39 H 8.230264 6.869667 5.065785 4.654206 3.406305 40 H 6.950387 6.155805 5.898613 4.635086 3.406622 41 H 4.470035 3.733607 4.042137 2.677022 2.147234 42 H 2.751391 4.143563 6.477291 6.201099 7.347419 43 H 3.086806 4.116139 6.092363 6.138955 7.417137 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428048 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721647 2.455561 1.437995 2.455528 3.722666 32 H 11.916719 13.236432 13.617318 12.743329 11.368018 33 H 11.057348 12.179738 12.161516 11.017314 9.768080 34 H 6.935171 8.214478 8.668353 7.962439 6.634578 35 H 8.116879 8.972594 8.855244 7.858345 6.870108 36 H 6.270264 7.334719 7.315589 6.227754 4.936390 37 H 2.909422 4.244472 5.283014 5.313753 4.315818 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148970 1.084066 2.156796 3.408776 3.874876 40 H 3.874707 3.408941 2.155564 1.084227 2.150310 41 H 3.394409 3.874163 3.393575 2.147392 1.083391 42 H 8.611591 9.726738 9.747614 8.659223 7.390347 43 H 8.515349 9.731480 9.979241 9.069452 7.753352 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451971 4.168719 0.000000 34 H 10.064625 5.530129 6.128876 0.000000 35 H 9.980260 7.868201 7.020478 4.186042 0.000000 36 H 8.634858 6.864894 4.859378 3.970493 5.126517 37 H 6.625241 9.746619 9.768507 4.953097 7.493786 38 H 4.586468 11.771440 11.271271 6.822057 8.480822 39 H 2.674091 14.050132 13.159980 8.994014 9.885048 40 H 2.674129 13.217745 11.199086 8.582403 8.028856 41 H 4.600058 10.739610 8.883701 6.241559 6.196594 42 H 11.056256 5.194190 2.568071 4.799455 6.245801 43 H 11.341571 4.809065 3.515612 4.756482 7.298739 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622026 2.243465 0.000000 39 H 8.335057 4.695114 2.459675 0.000000 40 H 6.548262 6.336516 4.959112 4.301786 0.000000 41 H 4.130378 4.790748 4.296396 4.958220 2.482534 42 H 2.486074 7.483297 8.843447 10.695991 8.924188 43 H 3.240745 6.969157 8.548249 10.602490 9.506640 41 42 43 41 H 0.000000 42 H 6.570476 0.000000 43 H 7.122574 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276222 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483024762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000018 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1860 1793. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000036 -0.000000391 -0.000000973 2 9 0.000000349 0.000001673 0.000000142 3 9 0.000000236 0.000001149 0.000000915 4 8 -0.000000208 0.000000214 -0.000001400 5 1 -0.000000141 0.000001374 -0.000000401 6 7 0.000000404 0.000002979 -0.000000140 7 7 0.000000115 0.000001791 -0.000000776 8 7 -0.000000124 0.000001938 -0.000000345 9 7 0.000000079 -0.000000535 -0.000000027 10 7 -0.000000304 -0.000003709 0.000001089 11 6 -0.000000259 0.000002038 -0.000000179 12 6 0.000000284 0.000002398 0.000000368 13 6 0.000000574 0.000000996 -0.000000105 14 6 -0.000000222 0.000001707 -0.000000240 15 6 0.000000321 0.000000210 0.000000379 16 6 0.000000107 0.000001418 -0.000000162 17 6 -0.000000448 0.000000759 0.000000007 18 6 0.000000155 0.000001925 0.000001197 19 6 0.000000311 0.000000742 0.000001003 20 6 0.000000117 0.000001683 0.000000853 21 6 0.000000148 0.000000391 -0.000000157 22 6 -0.000000106 0.000000168 -0.000000483 23 6 -0.000000276 -0.000000911 -0.000001039 24 6 -0.000000220 -0.000001399 -0.000000329 25 6 -0.000000164 -0.000001897 -0.000000213 26 6 -0.000000238 -0.000002323 -0.000000534 27 6 -0.000000367 -0.000002896 -0.000000157 28 6 -0.000000159 -0.000002708 0.000000392 29 6 0.000000094 -0.000002105 0.000000564 30 6 -0.000000034 -0.000001421 0.000000656 31 6 -0.000000001 -0.000003668 -0.000000095 32 1 0.000000124 0.000002905 -0.000000740 33 1 0.000000223 0.000001775 0.000000748 34 1 0.000000117 0.000001065 -0.000000579 35 1 0.000000161 0.000001090 0.000001408 36 1 0.000000141 -0.000000151 0.000000402 37 1 -0.000000125 -0.000000955 -0.000001306 38 1 -0.000000215 -0.000001918 -0.000000989 39 1 -0.000000237 -0.000003000 -0.000000694 40 1 -0.000000035 -0.000002545 0.000001150 41 1 -0.000000057 -0.000001537 0.000000927 42 1 0.000000102 0.000000732 0.000000375 43 1 -0.000000186 0.000000948 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000155 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 43 44 57 66 73 74 76 85 86 95 106 108 113 114 141 Trust test= 0.00D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00004 0.00134 0.00220 0.00302 0.00512 Eigenvalues --- 0.00759 0.01025 0.01421 0.01568 0.01641 Eigenvalues --- 0.01720 0.01838 0.01945 0.01976 0.02053 Eigenvalues --- 0.02087 0.02096 0.02144 0.02164 0.02172 Eigenvalues --- 0.02188 0.02206 0.02220 0.02277 0.02330 Eigenvalues --- 0.02462 0.02499 0.02546 0.02599 0.02714 Eigenvalues --- 0.02957 0.03407 0.04390 0.05169 0.05555 Eigenvalues --- 0.05744 0.05988 0.06705 0.06773 0.07437 Eigenvalues --- 0.07633 0.07996 0.09130 0.09965 0.11801 Eigenvalues --- 0.12596 0.14247 0.14460 0.14813 0.15481 Eigenvalues --- 0.15901 0.15949 0.16006 0.16024 0.16061 Eigenvalues --- 0.16117 0.17300 0.18568 0.19418 0.20068 Eigenvalues --- 0.21058 0.21964 0.22575 0.23016 0.23347 Eigenvalues --- 0.23865 0.24169 0.24512 0.24703 0.24991 Eigenvalues --- 0.25929 0.26805 0.27303 0.28340 0.28948 Eigenvalues --- 0.29459 0.30302 0.30789 0.31630 0.32722 Eigenvalues --- 0.33096 0.33981 0.34273 0.34477 0.34834 Eigenvalues --- 0.34950 0.35275 0.35346 0.35415 0.35463 Eigenvalues --- 0.35489 0.35531 0.35723 0.35859 0.35968 Eigenvalues --- 0.36183 0.36500 0.38494 0.40095 0.41963 Eigenvalues --- 0.42507 0.42708 0.45185 0.45924 0.46053 Eigenvalues --- 0.46544 0.47360 0.47843 0.49181 0.50551 Eigenvalues --- 0.51111 0.51620 0.52143 0.52924 0.54110 Eigenvalues --- 0.55045 0.56444 0.57007 0.60013 0.60982 Eigenvalues --- 0.64024 0.70434 1.29705 Eigenvalue 1 is 3.62D-05 Eigenvector: D87 D85 D88 D86 D78 1 0.46530 0.46281 0.44247 0.43999 -0.11013 D76 D77 D57 D75 D55 1 -0.09893 -0.09633 0.08612 -0.08512 0.08248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.89068725D-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: 0.14102 0.19683 0.66215 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60646 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00001 0.00000 -0.00001 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80026 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 0.00000 -0.00000 2.98019 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 -0.00000 2.54305 R30 2.05706 0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00568 D92 -3.12919 -0.00000 -0.00000 0.00000 -0.00000 -3.12919 D93 3.13595 -0.00000 0.00000 -0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13837 -0.00000 -0.00000 0.00000 -0.00000 3.13837 D97 -0.00290 -0.00000 -0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D100 -0.00629 0.00000 0.00000 -0.00000 0.00000 -0.00629 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 -0.00000 0.00000 -0.00000 3.13720 D104 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14044 0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.552164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636917 5.304881 7.292631 2 9 0 -1.112330 7.928934 3.839654 3 9 0 3.889889 9.619468 3.879511 4 8 0 3.111914 5.625453 4.902895 5 1 0 3.255988 5.387751 3.965290 6 7 0 5.261649 7.451514 0.951906 7 7 0 4.353234 6.048881 2.459969 8 7 0 4.952815 7.085678 3.083762 9 7 0 2.052649 7.543061 8.479016 10 7 0 -0.385731 9.409317 15.450001 11 6 0 4.561678 6.314307 1.182951 12 6 0 5.485903 7.911099 2.171140 13 6 0 4.938236 7.172789 4.535973 14 6 0 3.537416 6.927708 5.062585 15 6 0 2.418964 8.006990 4.925734 16 6 0 1.062358 7.512968 4.591961 17 6 0 0.117051 8.365568 4.153003 18 6 0 0.347510 9.796697 4.257210 19 6 0 1.635682 10.182257 4.203045 20 6 0 2.660490 9.346053 4.363889 21 6 0 3.072431 7.578963 6.295716 22 6 0 2.291770 6.919470 7.363194 23 6 0 1.000785 5.525854 8.868912 24 6 0 1.320365 6.766157 9.350002 25 6 0 0.952478 7.318226 10.667599 26 6 0 0.308918 6.531154 11.632063 27 6 0 -0.038606 7.064143 12.862986 28 6 0 0.260164 8.402505 13.146010 29 6 0 0.906691 9.198284 12.194195 30 6 0 1.248519 8.654629 10.964982 31 6 0 -0.097631 8.960183 14.422257 32 1 0 4.195786 5.665605 0.400359 33 1 0 6.012011 8.816007 2.438622 34 1 0 0.832093 6.462161 4.717011 35 1 0 -0.482302 10.433347 4.558924 36 1 0 3.700069 8.372160 6.689687 37 1 0 0.433132 4.738980 9.343528 38 1 0 0.080424 5.490894 11.427594 39 1 0 -0.536079 6.451640 13.606329 40 1 0 1.135996 10.233571 12.420356 41 1 0 1.748772 9.261424 10.219809 42 1 0 5.324483 8.148091 4.821096 43 1 0 5.582453 6.391178 4.947642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944825 5.280311 0.000000 4 O 2.826521 4.927550 4.195798 0.000000 5 H 3.701278 5.055254 4.279792 0.977938 0.000000 6 N 7.612589 7.013888 3.892636 4.854500 4.166807 7 N 5.593437 5.942265 3.870256 2.772734 1.976622 8 N 5.646326 6.169962 2.860615 2.971602 2.557200 9 N 2.567058 5.629358 5.370509 4.193793 5.144618 10 N 9.353083 11.726876 12.336990 11.738508 12.701719 11 C 6.848457 6.469888 4.318197 4.051459 3.210101 12 C 6.916411 6.805949 2.895568 4.280478 3.815598 13 C 4.689024 6.137260 2.741571 2.421638 2.518332 14 C 3.349414 4.911023 2.961330 1.379283 1.911733 15 C 3.676301 3.695362 2.420391 2.480407 2.912640 16 C 3.535447 2.338431 3.597202 2.803583 3.117896 17 C 4.640588 1.341720 3.985144 4.127926 4.330768 18 C 5.572500 2.407077 3.566864 5.045604 5.289921 19 C 5.773590 3.572267 2.345816 4.840818 5.066478 20 C 5.094734 4.064138 1.349370 3.786447 4.022643 21 C 2.868098 4.864868 3.266489 2.399523 3.204057 22 C 1.743763 5.002224 4.688286 2.898308 3.849887 23 C 1.714104 5.960997 7.070978 4.494004 5.399122 24 C 2.543286 6.134655 6.683571 4.928246 5.885725 25 C 3.989037 7.159415 7.746111 6.384391 7.345327 26 C 4.700850 8.043343 9.080920 7.345664 8.292888 27 C 6.077106 9.128048 10.132402 8.680935 9.635020 28 C 6.764079 9.418931 10.026161 9.153875 10.116783 29 C 6.302154 8.688271 8.843690 8.413750 9.367723 30 C 4.985762 7.541256 7.623100 7.028304 7.981110 31 C 8.197649 10.681038 11.290903 10.584888 11.548038 32 H 7.360799 6.717701 5.275519 4.631331 3.697183 33 H 7.418279 7.314781 2.687957 4.966170 4.656106 34 H 2.936130 2.588815 4.474384 2.435614 2.755849 35 H 6.185904 2.680740 4.498895 6.012699 6.307555 36 H 3.745442 5.610554 3.080406 3.329107 4.065248 37 H 2.444487 6.546517 8.100853 5.261266 6.108589 38 H 4.422124 8.058755 9.409076 7.195813 8.110537 39 H 6.774935 9.894565 11.146090 9.473130 10.414473 40 H 7.129970 9.164866 8.994837 9.036107 9.973187 41 H 4.922917 7.118132 6.701639 6.583921 7.509730 42 H 5.271667 6.514892 2.260441 3.356464 3.553948 43 H 4.716595 6.957905 3.798359 2.586870 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614694 6.142387 0.000000 10 N 15.681857 14.229942 13.668329 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414430 12 C 1.322135 2.198686 1.341038 7.191104 14.596194 13 C 3.609407 2.432117 1.454894 4.900132 12.347577 14 C 4.488322 2.865572 2.438042 3.775605 11.377516 15 C 4.917390 3.695347 3.265283 3.602114 10.981485 16 C 5.557682 4.185548 4.194389 4.011331 11.117109 17 C 6.127757 5.116507 5.115272 4.810140 11.356247 18 C 6.369747 5.772523 5.471329 5.080356 11.223469 19 C 5.583412 5.244826 4.673860 5.042137 11.453277 20 C 4.690089 4.166730 3.464502 4.533710 11.497188 21 C 5.776263 4.323721 3.754440 2.409988 9.955401 22 C 7.085751 5.389729 5.042055 1.300423 8.874953 23 C 9.194678 7.251691 7.177712 2.308151 7.766237 24 C 9.302228 7.562098 7.250003 1.377838 6.863457 25 C 10.629271 8.974495 8.577374 2.459842 5.388398 26 C 11.808571 10.035755 9.744060 3.742494 4.831461 27 C 13.042874 11.337626 10.979433 4.880769 3.508986 28 C 13.214212 11.682647 11.180511 5.072720 2.596002 29 C 12.182197 10.795951 10.189907 4.225582 3.509296 30 C 10.854234 9.421488 8.848562 2.839409 4.832775 31 C 14.575607 13.091303 12.553176 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170881 33 H 2.152953 3.226296 2.128882 7.333710 14.511344 34 H 5.897101 4.202793 4.476229 4.100095 11.196691 35 H 7.409108 6.856498 6.551602 5.490615 10.939539 36 H 6.017329 4.869781 4.028288 2.569648 9.721756 37 H 10.054438 8.029098 8.069646 3.351579 7.731209 38 H 11.850281 9.949198 9.793010 4.098192 5.634811 39 H 13.955207 12.178215 11.885048 5.846542 3.488493 40 H 12.501447 11.272602 10.566424 4.859348 3.489097 41 H 10.075222 8.793109 8.119293 2.464848 5.650919 42 H 3.931895 3.305288 2.070069 4.944828 12.131399 43 H 4.146460 2.795830 2.086341 5.124153 12.451021 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622722 1.516470 0.000000 15 C 4.633014 4.123481 2.682263 1.560292 0.000000 16 C 5.030247 5.058324 3.891181 2.586490 1.481838 17 C 5.725695 5.740984 4.981286 3.820167 2.454485 18 C 6.271947 5.857496 5.295032 4.365229 2.817960 19 C 5.713445 4.910295 4.480468 3.866198 2.422313 20 C 4.787939 3.853596 3.152906 2.665627 1.472106 21 C 5.473351 4.790333 2.596709 1.470019 1.577046 22 C 6.611665 6.176021 3.880867 2.616201 2.672094 23 C 8.507386 8.406297 6.081963 4.784121 4.869899 24 C 8.798352 8.378464 6.035661 4.829426 4.724482 25 C 10.197682 9.648484 7.314659 6.184706 5.966069 26 C 11.283480 10.872648 8.496868 7.330654 7.183678 27 C 12.575693 12.064538 9.701540 8.582121 8.362330 28 C 12.883259 12.165426 9.875692 8.846308 8.508218 29 C 11.955072 11.094488 8.888439 7.933227 7.519087 30 C 10.589725 9.789787 7.559234 6.561982 6.185620 31 C 14.282473 13.504307 11.238031 10.244413 9.870450 32 H 1.080344 3.137247 4.463871 4.874701 5.396129 33 H 3.152567 1.080367 2.872637 4.071176 4.444123 34 H 5.140160 5.498984 4.171112 2.766754 2.224460 35 H 7.335218 6.905268 6.325662 5.357360 3.799882 36 H 5.941487 4.880476 2.758629 2.181825 2.210454 37 H 9.280170 9.329308 7.023672 5.723074 5.842971 38 H 11.212152 10.989019 8.597764 7.384346 7.353481 39 H 13.429308 13.006069 10.618829 9.477107 9.300759 40 H 12.384474 11.373741 9.273020 8.416195 7.922943 41 H 9.912756 8.976112 6.844053 5.936534 5.481787 42 H 4.144965 2.665424 1.087058 2.177443 2.910824 43 H 3.901383 3.166772 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635816 3.734198 4.061901 3.636022 2.650332 22 C 3.089243 4.138348 4.658939 4.589419 3.875576 23 C 4.716430 5.575370 6.319387 6.622348 6.135452 24 C 4.823199 5.569100 6.005593 6.185494 5.771753 25 C 6.079751 6.650926 6.899412 7.103513 6.838578 26 C 7.148053 7.703130 8.065588 8.383386 8.141247 27 C 8.356040 8.808049 9.037439 9.355236 9.204720 28 C 8.637507 8.994221 8.997897 9.221507 9.153005 29 C 7.788355 8.122667 7.979130 8.084436 8.025668 30 C 6.477147 6.911355 6.863697 6.943150 6.785733 31 C 10.003735 10.288694 10.209118 10.436960 10.436805 32 H 5.549834 6.165081 6.837430 6.435425 5.622491 33 H 5.552824 6.155693 6.029560 4.912442 3.901320 34 H 1.082984 2.110059 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088550 2.162303 3.331274 36 H 3.477957 4.390083 4.380172 3.704259 2.727367 37 H 5.537898 6.339841 7.173455 7.582872 7.140242 38 H 7.195752 7.822069 8.368134 8.753389 8.450735 39 H 9.216303 9.667216 9.968759 10.346777 10.198940 40 H 8.287995 8.536791 8.212765 8.232649 8.247329 41 H 5.933037 6.345959 6.148385 6.087870 5.927073 42 H 4.315274 5.254616 5.273152 4.257589 2.956520 43 H 4.670779 5.865175 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100123 4.722894 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518152 4.955109 3.765077 2.422233 30 C 5.126964 4.131831 3.774138 2.485891 1.400732 31 C 8.831633 7.726844 6.621237 5.705457 4.230392 32 H 6.299055 7.326564 9.052290 9.464427 10.893412 33 H 5.004856 6.456660 8.791253 8.601198 9.775392 34 H 2.959504 3.056481 4.259508 4.668557 6.013055 35 H 4.878532 5.282682 6.697688 6.297009 7.005603 36 H 1.085497 2.132422 4.487383 3.914014 4.948111 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296690 4.842543 2.719401 2.734984 2.162687 39 H 8.230265 6.869667 5.065782 4.654205 3.406304 40 H 6.950392 6.155807 5.898613 4.635087 3.406622 41 H 4.470040 3.733609 4.042139 2.677023 2.147235 42 H 2.751390 4.143563 6.477291 6.201104 7.347427 43 H 3.086802 4.116136 6.092358 6.138955 7.417141 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916715 13.236429 13.617319 12.743333 11.368022 33 H 11.057359 12.179752 12.161533 11.017334 9.768097 34 H 6.935158 8.214463 8.668336 7.962425 6.634566 35 H 8.116799 8.972504 8.855146 7.858247 6.870019 36 H 6.270270 7.334726 7.315597 6.227764 4.936399 37 H 2.909417 4.244467 5.283010 5.313751 4.315817 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611599 9.726749 9.747627 8.659236 7.390359 43 H 8.515353 9.731487 9.979250 9.069461 7.753359 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451990 4.168719 0.000000 34 H 10.064606 5.530137 6.128882 0.000000 35 H 9.980156 7.868261 7.020511 4.186042 0.000000 36 H 8.634867 6.864898 4.859387 3.970495 5.126487 37 H 6.625236 9.746613 9.768509 4.953098 7.493748 38 H 4.586467 11.771433 11.271279 6.822044 8.480750 39 H 2.674091 14.050126 13.159992 8.993997 9.884959 40 H 2.674129 13.217752 11.199108 8.582390 8.028755 41 H 4.600057 10.739618 8.883720 6.241551 6.196508 42 H 11.056270 5.194190 2.568072 4.799454 6.245789 43 H 11.341582 4.809063 3.515607 4.756484 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622030 2.243459 0.000000 39 H 8.335063 4.695109 2.459674 0.000000 40 H 6.548273 6.336515 4.959113 4.301787 0.000000 41 H 4.130388 4.790748 4.296397 4.958220 2.482533 42 H 2.486073 7.483297 8.843453 10.696001 8.924203 43 H 3.240737 6.969152 8.548252 10.602497 9.506651 41 42 43 41 H 0.000000 42 H 6.570488 0.000000 43 H 7.122581 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276229 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2485983764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3434 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3186 1150. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000036 0.000000032 -0.000001115 2 9 0.000000045 0.000001505 -0.000000021 3 9 0.000000214 0.000001378 0.000001091 4 8 -0.000000060 0.000000795 -0.000000874 5 1 -0.000000011 0.000001284 -0.000000979 6 7 0.000000057 0.000002590 0.000000243 7 7 0.000000059 0.000001811 -0.000000708 8 7 0.000000158 0.000001788 -0.000000045 9 7 0.000000132 -0.000000782 -0.000000292 10 7 -0.000000120 -0.000003838 0.000000775 11 6 0.000000099 0.000002532 -0.000000689 12 6 0.000000233 0.000002195 0.000000131 13 6 0.000000134 0.000000982 -0.000000055 14 6 0.000000002 0.000001042 -0.000000165 15 6 -0.000000182 0.000000867 0.000000203 16 6 0.000000212 0.000001105 0.000000043 17 6 0.000000147 0.000001324 0.000000327 18 6 0.000000106 0.000001231 0.000000893 19 6 0.000000337 0.000001279 0.000001144 20 6 0.000000099 0.000001101 0.000000870 21 6 0.000000004 0.000000179 0.000000067 22 6 -0.000000013 -0.000000100 -0.000000387 23 6 -0.000000238 -0.000001004 -0.000001014 24 6 -0.000000136 -0.000001068 -0.000000301 25 6 -0.000000163 -0.000001704 -0.000000139 26 6 -0.000000233 -0.000002130 -0.000000435 27 6 -0.000000184 -0.000002657 -0.000000320 28 6 -0.000000120 -0.000002802 0.000000314 29 6 -0.000000085 -0.000002420 0.000000711 30 6 -0.000000083 -0.000001698 0.000000513 31 6 -0.000000201 -0.000003425 0.000000489 32 1 0.000000112 0.000002913 -0.000000799 33 1 0.000000177 0.000001887 0.000000691 34 1 0.000000031 0.000001142 -0.000000525 35 1 0.000000123 0.000001237 0.000001154 36 1 0.000000046 -0.000000051 0.000000361 37 1 -0.000000229 -0.000001093 -0.000001329 38 1 -0.000000214 -0.000002011 -0.000001033 39 1 -0.000000223 -0.000002986 -0.000000610 40 1 -0.000000051 -0.000002509 0.000001187 41 1 -0.000000033 -0.000001505 0.000000755 42 1 0.000000081 0.000000808 0.000000345 43 1 0.000000009 0.000000774 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003838 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000076 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 44 46 66 73 74 76 85 106 108 113 114 142 DE= -1.59D-11 DEPred=-4.55D-11 R= 3.50D-01 Trust test= 3.50D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00003 0.00146 0.00284 0.00335 0.00628 Eigenvalues --- 0.00747 0.01149 0.01466 0.01567 0.01711 Eigenvalues --- 0.01768 0.01851 0.01941 0.01985 0.02045 Eigenvalues --- 0.02092 0.02097 0.02142 0.02153 0.02172 Eigenvalues --- 0.02188 0.02206 0.02220 0.02264 0.02314 Eigenvalues --- 0.02436 0.02525 0.02554 0.02619 0.02749 Eigenvalues --- 0.03016 0.03336 0.04162 0.05208 0.05628 Eigenvalues --- 0.05718 0.05899 0.06672 0.06790 0.07556 Eigenvalues --- 0.07750 0.07911 0.09065 0.10220 0.11859 Eigenvalues --- 0.12577 0.13510 0.14428 0.14705 0.15551 Eigenvalues --- 0.15907 0.15955 0.15997 0.16020 0.16036 Eigenvalues --- 0.16106 0.17208 0.18525 0.19680 0.20472 Eigenvalues --- 0.21134 0.21677 0.22125 0.22611 0.23188 Eigenvalues --- 0.23891 0.24173 0.24566 0.24699 0.24817 Eigenvalues --- 0.25848 0.26194 0.26896 0.27310 0.28814 Eigenvalues --- 0.29127 0.29751 0.30479 0.31627 0.32581 Eigenvalues --- 0.33136 0.33310 0.34168 0.34489 0.34815 Eigenvalues --- 0.34930 0.35285 0.35358 0.35386 0.35427 Eigenvalues --- 0.35491 0.35521 0.35557 0.35832 0.35964 Eigenvalues --- 0.36172 0.36359 0.38431 0.40355 0.42098 Eigenvalues --- 0.42441 0.43076 0.45251 0.45891 0.46020 Eigenvalues --- 0.46569 0.47121 0.47590 0.49023 0.50128 Eigenvalues --- 0.51034 0.51535 0.52029 0.52252 0.53987 Eigenvalues --- 0.54730 0.56186 0.57052 0.59772 0.60635 Eigenvalues --- 0.64001 0.69680 1.29603 Eigenvalue 1 is 2.62D-05 Eigenvector: D87 D85 D88 D86 D92 1 0.49475 0.48377 0.47839 0.46741 0.07048 D99 D57 D83 D90 D78 1 -0.05745 0.05714 0.05463 0.05420 -0.05391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.25971181D-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: 0.63371 0.32808 0.03821 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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-0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 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 0.000026 0.000004 NO Predicted change in Energy=-2.466420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636883 5.304900 7.292621 2 9 0 -1.112324 7.928912 3.839594 3 9 0 3.889888 9.619474 3.879517 4 8 0 3.111911 5.625459 4.902905 5 1 0 3.255991 5.387751 3.965303 6 7 0 5.261664 7.451509 0.951921 7 7 0 4.353249 6.048877 2.459985 8 7 0 4.952819 7.085683 3.083777 9 7 0 2.052634 7.543071 8.479015 10 7 0 -0.385672 9.409292 15.450035 11 6 0 4.561699 6.314298 1.182967 12 6 0 5.485908 7.911103 2.171154 13 6 0 4.938231 7.172798 4.535987 14 6 0 3.537407 6.927717 5.062590 15 6 0 2.418953 8.006994 4.925727 16 6 0 1.062354 7.512965 4.591940 17 6 0 0.117049 8.365555 4.152958 18 6 0 0.347499 9.796686 4.257156 19 6 0 1.635671 10.182251 4.203006 20 6 0 2.660481 9.346056 4.363875 21 6 0 3.072411 7.578976 6.295714 22 6 0 2.291747 6.919485 7.363190 23 6 0 1.000755 5.525869 8.868903 24 6 0 1.320346 6.766167 9.350000 25 6 0 0.952472 7.318230 10.667603 26 6 0 0.308911 6.531155 11.632065 27 6 0 -0.038597 7.064138 12.862995 28 6 0 0.260189 8.402494 13.146029 29 6 0 0.906716 9.198275 12.194216 30 6 0 1.248527 8.654628 10.964995 31 6 0 -0.097588 8.960163 14.422284 32 1 0 4.195817 5.665589 0.400376 33 1 0 6.012009 8.816015 2.438634 34 1 0 0.832092 6.462158 4.716996 35 1 0 -0.482320 10.433335 4.558855 36 1 0 3.700047 8.372174 6.689687 37 1 0 0.433099 4.738997 9.343517 38 1 0 0.080406 5.490899 11.427589 39 1 0 -0.536069 6.451633 13.606338 40 1 0 1.136033 10.233558 12.420384 41 1 0 1.748781 9.261424 10.219823 42 1 0 5.324475 8.148100 4.821111 43 1 0 5.582445 6.391189 4.947661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134879 0.000000 3 F 5.944818 5.280314 0.000000 4 O 2.826518 4.927544 4.195799 0.000000 5 H 3.701273 5.055243 4.279797 0.977938 0.000000 6 N 7.612584 7.013864 3.892641 4.854500 4.166808 7 N 5.593435 5.942250 3.870263 2.772735 1.976624 8 N 5.646325 6.169948 2.860616 2.971603 2.557202 9 N 2.567058 5.629393 5.370507 4.193789 5.144616 10 N 9.353083 11.726973 12.336996 11.738502 12.701715 11 C 6.848452 6.469867 4.318205 4.051459 3.210102 12 C 6.916409 6.805930 2.895569 4.280479 3.815600 13 C 4.689026 6.137254 2.741569 2.421639 2.518333 14 C 3.349413 4.911020 2.961327 1.379284 1.911734 15 C 3.676294 3.695363 2.420391 2.480407 2.912641 16 C 3.535437 2.338431 3.597204 2.803580 3.117892 17 C 4.640580 1.341720 3.985147 4.127922 4.330760 18 C 5.572495 2.407078 3.566866 5.045602 5.289916 19 C 5.773584 3.572266 2.345816 4.840815 5.066474 20 C 5.094727 4.064139 1.349371 3.786447 4.022644 21 C 2.868098 4.864873 3.266483 2.399522 3.204057 22 C 1.743763 5.002237 4.688281 2.898306 3.849885 23 C 1.714104 5.961013 7.070974 4.494000 5.399117 24 C 2.543286 6.134692 6.683569 4.928242 5.885721 25 C 3.989037 7.159471 7.746112 6.384386 7.345323 26 C 4.700850 8.043398 9.080920 7.345658 8.292882 27 C 6.077106 9.128116 10.132404 8.680929 9.635015 28 C 6.764078 9.419013 10.026166 9.153870 10.116780 29 C 6.302154 8.688355 8.843695 8.413745 9.367721 30 C 4.985763 7.541328 7.623104 7.028300 7.981108 31 C 8.197649 10.681129 11.290908 10.584882 11.548034 32 H 7.360793 6.717679 5.275530 4.631331 3.697184 33 H 7.418278 7.314764 2.687953 4.966171 4.656108 34 H 2.936116 2.588814 4.474386 2.435610 2.755844 35 H 6.185899 2.680742 4.498896 6.012697 6.307550 36 H 3.745443 5.610564 3.080398 3.329105 4.065247 37 H 2.444488 6.546531 8.100849 5.261263 6.108584 38 H 4.422124 8.058796 9.409074 7.195807 8.110530 39 H 6.774935 9.894631 11.146092 9.473123 10.414467 40 H 7.129970 9.164959 8.994844 9.036103 9.973187 41 H 4.922917 7.118205 6.701643 6.583918 7.509730 42 H 5.271668 6.514891 2.260438 3.356464 3.553950 43 H 4.716600 6.957898 3.798356 2.586868 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614693 6.142383 0.000000 10 N 15.681856 14.229938 13.668320 7.617298 0.000000 11 C 1.355206 1.320861 2.088322 7.812657 15.414431 12 C 1.322134 2.198687 1.341038 7.191101 14.596188 13 C 3.609407 2.432116 1.454894 4.900127 12.347562 14 C 4.488320 2.865573 2.438041 3.775603 11.377512 15 C 4.917387 3.695349 3.265282 3.602121 10.981504 16 C 5.557672 4.185543 4.194383 4.011349 11.117152 17 C 6.127739 5.116497 5.115261 4.810170 11.356322 18 C 6.369729 5.772515 5.471318 5.080390 11.223553 19 C 5.583397 5.244819 4.673850 5.042160 11.453338 20 C 4.690084 4.166731 3.464498 4.533720 11.497217 21 C 5.776261 4.323721 3.754439 2.409988 9.955400 22 C 7.085748 5.389728 5.042053 1.300423 8.874952 23 C 9.194675 7.251688 7.177710 2.308151 7.766237 24 C 9.302226 7.562097 7.250000 1.377838 6.863456 25 C 10.629269 8.974493 8.577369 2.459842 5.388397 26 C 11.808568 10.035752 9.744055 3.742494 4.831460 27 C 13.042872 11.337622 10.979426 4.880769 3.508986 28 C 13.214211 11.682644 11.180504 5.072719 2.596001 29 C 12.182198 10.795950 10.189901 4.225582 3.509295 30 C 10.854235 9.421487 8.848557 2.839409 4.832774 31 C 14.575606 13.091300 12.553168 6.477195 1.158007 32 H 2.151684 2.100877 3.128955 8.566363 16.170887 33 H 2.152953 3.226297 2.128883 7.333706 14.511335 34 H 5.897093 4.202790 4.476223 4.100108 11.196726 35 H 7.409089 6.856489 6.551592 5.490653 10.939644 36 H 6.017327 4.869780 4.028285 2.569646 9.721749 37 H 10.054434 8.029096 8.069644 3.351580 7.731210 38 H 11.850276 9.949193 9.793005 4.098192 5.634811 39 H 13.955204 12.178211 11.885041 5.846542 3.488493 40 H 12.501450 11.272602 10.566418 4.859348 3.489096 41 H 10.075224 8.793110 8.119289 2.464848 5.650918 42 H 3.931897 3.305288 2.070069 4.944823 12.131381 43 H 4.146459 2.795824 2.086341 5.124145 12.450993 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633015 4.123479 2.682264 1.560291 0.000000 16 C 5.030240 5.058315 3.891179 2.586487 1.481837 17 C 5.725680 5.740969 4.981283 3.820165 2.454486 18 C 6.271933 5.857481 5.295031 4.365228 2.817961 19 C 5.713434 4.910281 4.480467 3.866196 2.422312 20 C 4.787939 3.853590 3.152906 2.665626 1.472107 21 C 5.473351 4.790331 2.596710 1.470019 1.577045 22 C 6.611663 6.176019 3.880866 2.616200 2.672094 23 C 8.507383 8.406295 6.081961 4.784120 4.869898 24 C 8.798351 8.378462 6.035657 4.829425 4.724488 25 C 10.197682 9.648481 7.314652 6.184704 5.966080 26 C 11.283478 10.872644 8.496860 7.330652 7.183687 27 C 12.575692 12.064534 9.701530 8.582118 8.362342 28 C 12.883260 12.165422 9.875679 8.846305 8.508234 29 C 11.955075 11.094484 8.888427 7.933225 7.519105 30 C 10.589727 9.789784 7.559224 6.561980 6.185636 31 C 14.282474 13.504302 11.238017 10.244409 9.870467 32 H 1.080343 3.137247 4.463870 4.874700 5.396130 33 H 3.152568 1.080367 2.872639 4.071175 4.444119 34 H 5.140154 5.498978 4.171109 2.766751 2.224459 35 H 7.335203 6.905252 6.325661 5.357360 3.799883 36 H 5.941486 4.880474 2.758627 2.181823 2.210455 37 H 9.280167 9.329305 7.023671 5.723074 5.842970 38 H 11.212148 10.989015 8.597757 7.384343 7.353486 39 H 13.429305 13.006064 10.618818 9.477104 9.300770 40 H 12.384479 11.373738 9.273007 8.416194 7.922964 41 H 9.912760 8.976111 6.844044 5.936533 5.481804 42 H 4.144966 2.665427 1.087058 2.177443 2.910827 43 H 3.901379 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757725 2.368355 1.345727 0.000000 20 C 2.442590 2.734029 2.358886 1.332417 0.000000 21 C 2.635818 3.734203 4.061909 3.636026 2.650332 22 C 3.089248 4.138360 4.658952 4.589427 3.875578 23 C 4.716435 5.575382 6.319401 6.622356 6.135454 24 C 4.823215 5.569130 6.005625 6.185516 5.771762 25 C 6.079776 6.650971 6.899461 7.103547 6.838593 26 C 7.148076 7.703173 8.065635 8.383418 8.141261 27 C 8.356069 8.808102 9.037497 9.355277 9.204739 28 C 8.637544 8.994285 8.997969 9.221558 9.153029 29 C 7.788395 8.122735 7.979206 8.084492 8.025694 30 C 6.477182 6.911415 6.863763 6.943198 6.785755 31 C 10.003776 10.288765 10.209197 10.437017 10.436832 32 H 5.549828 6.165066 6.837417 6.435416 5.622492 33 H 5.552815 6.155679 6.029545 4.912427 3.901312 34 H 1.082984 2.110058 3.400788 3.840445 3.432866 35 H 3.303887 2.190824 1.088551 2.162303 3.331274 36 H 3.477960 4.390092 4.380184 3.704268 2.727369 37 H 5.537901 6.339851 7.173466 7.582879 7.140243 38 H 7.195768 7.822100 8.368169 8.753412 8.450744 39 H 9.216331 9.667267 9.968815 10.346816 10.198958 40 H 8.288039 8.536866 8.212851 8.232713 8.247359 41 H 5.933073 6.346021 6.148454 6.087922 5.927098 42 H 4.315275 5.254618 5.273156 4.257593 2.956523 43 H 4.670776 5.865171 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100123 4.722894 3.020648 2.507200 1.401372 27 C 7.285095 5.974888 4.404463 3.778445 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126965 4.131831 3.774139 2.485891 1.400733 31 C 8.831632 7.726843 6.621237 5.705456 4.230391 32 H 6.299055 7.326562 9.052287 9.464427 10.893413 33 H 5.004855 6.456658 8.791251 8.601195 9.775388 34 H 2.959504 3.056482 4.259509 4.668570 6.013075 35 H 4.878540 5.282697 6.697705 6.297047 7.005663 36 H 1.085497 2.132421 4.487384 3.914013 4.948109 37 H 4.931588 3.482929 1.080121 2.212842 2.945402 38 H 6.296690 4.842543 2.719400 2.734984 2.162687 39 H 8.230265 6.869667 5.065783 4.654205 3.406304 40 H 6.950392 6.155807 5.898614 4.635087 3.406622 41 H 4.470040 3.733609 4.042140 2.677024 2.147235 42 H 2.751391 4.143562 6.477290 6.201099 7.347419 43 H 3.086804 4.116136 6.092356 6.138948 7.417128 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721645 2.455560 1.437995 2.455527 3.722664 32 H 11.916714 13.236430 13.617323 12.743340 11.368027 33 H 11.057354 12.179746 12.161527 11.017328 9.768093 34 H 6.935176 8.214486 8.668366 7.962457 6.634594 35 H 8.116856 8.972576 8.855235 7.858342 6.870099 36 H 6.270267 7.334722 7.315592 6.227758 4.936394 37 H 2.909417 4.244468 5.283011 5.313752 4.315818 38 H 1.084508 2.132987 3.385667 3.874938 3.404069 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611591 9.726738 9.747614 8.659223 7.390348 43 H 8.515339 9.731469 9.979228 9.069439 7.753342 31 32 33 34 35 31 C 0.000000 32 H 15.030019 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064639 5.530133 6.128875 0.000000 35 H 9.980255 7.868247 7.020496 4.186040 0.000000 36 H 8.634861 6.864898 4.859384 3.970496 5.126502 37 H 6.625236 9.746609 9.768507 4.953098 7.493762 38 H 4.586467 11.771430 11.271275 6.822055 8.480793 39 H 2.674090 14.050126 13.159987 8.994019 9.885029 40 H 2.674128 13.217761 11.199103 8.582425 8.028861 41 H 4.600056 10.739625 8.883716 6.241580 6.196592 42 H 11.056254 5.194191 2.568075 4.799453 6.245794 43 H 11.341556 4.809058 3.515612 4.756480 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622029 2.243459 0.000000 39 H 8.335060 4.695109 2.459674 0.000000 40 H 6.548267 6.336516 4.959113 4.301787 0.000000 41 H 4.130383 4.790749 4.296397 4.958220 2.482534 42 H 2.486072 7.483296 8.843446 10.695990 8.924188 43 H 3.240738 6.969151 8.548241 10.602479 9.506627 41 42 43 41 H 0.000000 42 H 6.570477 0.000000 43 H 7.122564 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276220 0.0637680 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479699234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000018 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2399 1974. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000218 -0.000000173 -0.000000956 2 9 -0.000000082 0.000001453 0.000000046 3 9 0.000000010 0.000001316 0.000001031 4 8 0.000000075 0.000001248 -0.000000926 5 1 0.000000042 0.000001382 -0.000001015 6 7 0.000000186 0.000002520 -0.000000269 7 7 0.000000101 0.000002186 -0.000000484 8 7 0.000000213 0.000001313 -0.000000344 9 7 -0.000000190 -0.000000714 0.000000237 10 7 -0.000000227 -0.000003880 0.000000694 11 6 0.000000272 0.000002812 -0.000000497 12 6 -0.000000107 0.000001846 0.000000458 13 6 -0.000000276 0.000001050 -0.000000064 14 6 0.000000340 0.000000074 -0.000000320 15 6 0.000000120 0.000001454 0.000000077 16 6 -0.000000115 0.000000969 -0.000000102 17 6 0.000000558 0.000001792 0.000000442 18 6 0.000000116 0.000000954 0.000000939 19 6 0.000000022 0.000001716 0.000001264 20 6 0.000000272 0.000000664 0.000000730 21 6 0.000000004 0.000000277 0.000000083 22 6 0.000000016 -0.000000537 -0.000000233 23 6 -0.000000046 -0.000000805 -0.000000989 24 6 -0.000000009 -0.000001001 -0.000000542 25 6 -0.000000037 -0.000001532 -0.000000153 26 6 -0.000000154 -0.000002072 -0.000000603 27 6 -0.000000164 -0.000002645 -0.000000293 28 6 -0.000000171 -0.000002899 0.000000220 29 6 -0.000000171 -0.000002359 0.000000817 30 6 -0.000000083 -0.000002145 0.000000318 31 6 -0.000000144 -0.000003205 0.000000809 32 1 0.000000102 0.000002959 -0.000000860 33 1 0.000000190 0.000001963 0.000000662 34 1 -0.000000022 0.000000996 -0.000000588 35 1 0.000000249 0.000001179 0.000001180 36 1 -0.000000076 0.000000233 0.000000398 37 1 -0.000000171 -0.000001035 -0.000001400 38 1 -0.000000224 -0.000002018 -0.000001033 39 1 -0.000000249 -0.000002987 -0.000000602 40 1 -0.000000072 -0.000002487 0.000001185 41 1 -0.000000043 -0.000001496 0.000000739 42 1 0.000000115 0.000000904 0.000000331 43 1 0.000000048 0.000000726 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003880 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 0.000000433 RMS 0.000000093 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 44 46 66 73 74 76 85 106 108 113 114 143 DE= 1.18D-11 DEPred=-2.47D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00005 0.00179 0.00220 0.00281 0.00515 Eigenvalues --- 0.00724 0.01193 0.01453 0.01572 0.01621 Eigenvalues --- 0.01733 0.01843 0.01933 0.01986 0.02040 Eigenvalues --- 0.02093 0.02095 0.02135 0.02151 0.02172 Eigenvalues --- 0.02186 0.02205 0.02220 0.02269 0.02304 Eigenvalues --- 0.02424 0.02526 0.02539 0.02596 0.02716 Eigenvalues --- 0.02972 0.03354 0.04184 0.05301 0.05625 Eigenvalues --- 0.05725 0.05925 0.06676 0.06766 0.07571 Eigenvalues --- 0.07702 0.07890 0.09084 0.10288 0.11931 Eigenvalues --- 0.12573 0.13559 0.14424 0.14814 0.15711 Eigenvalues --- 0.15931 0.15987 0.16009 0.16036 0.16042 Eigenvalues --- 0.16095 0.17264 0.18638 0.19373 0.20501 Eigenvalues --- 0.21214 0.21970 0.22586 0.22934 0.23182 Eigenvalues --- 0.23880 0.24152 0.24489 0.24774 0.24882 Eigenvalues --- 0.25864 0.26609 0.27254 0.27560 0.28924 Eigenvalues --- 0.29562 0.30196 0.30689 0.31661 0.32776 Eigenvalues --- 0.33165 0.33520 0.34312 0.34540 0.34900 Eigenvalues --- 0.34974 0.35300 0.35360 0.35409 0.35455 Eigenvalues --- 0.35490 0.35529 0.35614 0.35845 0.35972 Eigenvalues --- 0.36178 0.36623 0.38916 0.40343 0.42133 Eigenvalues --- 0.42644 0.44091 0.45577 0.45830 0.46006 Eigenvalues --- 0.46675 0.47279 0.47800 0.49909 0.50096 Eigenvalues --- 0.51015 0.51557 0.51935 0.52330 0.54041 Eigenvalues --- 0.54752 0.56256 0.57096 0.59780 0.60955 Eigenvalues --- 0.64039 0.69755 1.29916 Eigenvalue 1 is 4.85D-05 Eigenvector: D87 D85 D88 D86 D92 1 0.49867 0.49185 0.47587 0.46905 0.07483 D99 D83 D90 D72 D84 1 -0.06285 0.05495 0.05213 -0.04989 0.04839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.22530703D-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: 0.81543 0.18457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53549 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55187 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45745 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00001 0.00001 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80026 R24 2.78188 -0.00000 -0.00000 -0.00001 -0.00001 2.78187 R25 2.98018 0.00000 0.00000 0.00001 0.00001 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00001 -0.00001 2.74635 R29 2.54305 -0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00001 0.00001 2.51791 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 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0.00568 0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12919 -0.00000 -0.00000 -0.00001 -0.00001 -3.12919 D93 3.13596 -0.00000 -0.00000 -0.00001 -0.00001 3.13594 D94 -0.00442 -0.00000 -0.00000 -0.00001 -0.00001 -0.00442 D95 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13837 0.00000 0.00000 0.00000 0.00000 3.13838 D97 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 0.00000 0.00001 0.00001 3.13207 D100 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00001 -0.00001 -3.14092 D103 3.13720 0.00000 0.00000 0.00000 0.00000 3.13721 D104 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000030 0.000004 NO Predicted change in Energy=-3.294592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636900 5.304887 7.292638 2 9 0 -1.112304 7.928911 3.839585 3 9 0 3.889909 9.619464 3.879548 4 8 0 3.111917 5.625448 4.902905 5 1 0 3.255986 5.387752 3.965299 6 7 0 5.261616 7.451545 0.951914 7 7 0 4.353207 6.048900 2.459970 8 7 0 4.952811 7.085679 3.083770 9 7 0 2.052666 7.543055 8.479029 10 7 0 -0.385752 9.409314 15.450007 11 6 0 4.561635 6.314344 1.182953 12 6 0 5.485893 7.911109 2.171153 13 6 0 4.938240 7.172781 4.535983 14 6 0 3.537421 6.927701 5.062596 15 6 0 2.418966 8.006984 4.925733 16 6 0 1.062367 7.512957 4.591944 17 6 0 0.117071 8.365552 4.152954 18 6 0 0.347522 9.796680 4.257146 19 6 0 1.635695 10.182253 4.203014 20 6 0 2.660496 9.346043 4.363885 21 6 0 3.072428 7.578961 6.295721 22 6 0 2.291772 6.919468 7.363202 23 6 0 1.000780 5.525859 8.868923 24 6 0 1.320377 6.766156 9.350016 25 6 0 0.952495 7.318225 10.667614 26 6 0 0.308928 6.531153 11.632075 27 6 0 -0.038600 7.064142 12.862996 28 6 0 0.260168 8.402504 13.146021 29 6 0 0.906702 9.198283 12.194211 30 6 0 1.248535 8.654627 10.964999 31 6 0 -0.097637 8.960185 14.422265 32 1 0 4.195720 5.665659 0.400356 33 1 0 6.012014 8.816006 2.438642 34 1 0 0.832099 6.462152 4.717001 35 1 0 -0.482304 10.433332 4.558816 36 1 0 3.700054 8.372168 6.689690 37 1 0 0.433119 4.738990 9.343536 38 1 0 0.080430 5.490894 11.427602 39 1 0 -0.536081 6.451640 13.606335 40 1 0 1.136004 10.233571 12.420371 41 1 0 1.748790 9.261423 10.219828 42 1 0 5.324493 8.148079 4.821108 43 1 0 5.582453 6.391164 4.947645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134900 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826528 4.927538 4.195795 0.000000 5 H 3.701282 5.055220 4.279790 0.977937 0.000000 6 N 7.612588 7.013799 3.892620 4.854499 4.166807 7 N 5.593439 5.942187 3.870242 2.772732 1.976620 8 N 5.646331 6.169920 2.860610 2.971601 2.557198 9 N 2.567058 5.629419 5.370491 4.193792 5.144616 10 N 9.353080 11.726950 12.336976 11.738513 12.701722 11 C 6.848455 6.469784 4.318178 4.051457 3.210100 12 C 6.916411 6.805893 2.895557 4.280476 3.815596 13 C 4.689032 6.137245 2.741562 2.421636 2.518330 14 C 3.349417 4.911020 2.961324 1.379281 1.911730 15 C 3.676302 3.695359 2.420387 2.480406 2.912630 16 C 3.535451 2.338430 3.597204 2.803576 3.117875 17 C 4.640600 1.341721 3.985142 4.127917 4.330739 18 C 5.572514 2.407075 3.566860 5.045598 5.289895 19 C 5.773602 3.572272 2.345814 4.840821 5.066467 20 C 5.094731 4.064132 1.349370 3.786442 4.022629 21 C 2.868100 4.864879 3.266469 2.399522 3.204054 22 C 1.743763 5.002258 4.688270 2.898308 3.849885 23 C 1.714104 5.961042 7.070964 4.494009 5.399125 24 C 2.543285 6.134720 6.683553 4.928248 5.885725 25 C 3.989036 7.159491 7.746093 6.384393 7.345327 26 C 4.700846 8.043415 9.080901 7.345663 8.292886 27 C 6.077103 9.128122 10.132384 8.680936 9.635020 28 C 6.764076 9.419009 10.026143 9.153878 10.116784 29 C 6.302154 8.688352 8.843672 8.413754 9.367725 30 C 4.985763 7.541336 7.623083 7.028307 7.981112 31 C 8.197647 10.681114 11.290885 10.584891 11.548039 32 H 7.360792 6.717568 5.275497 4.631327 3.697181 33 H 7.418279 7.314744 2.687951 4.966167 4.656104 34 H 2.936132 2.588811 4.474389 2.435612 2.755834 35 H 6.185932 2.680730 4.498893 6.012701 6.307532 36 H 3.745446 5.610558 3.080373 3.329110 4.065249 37 H 2.444486 6.546557 8.100840 5.261271 6.108593 38 H 4.422118 8.058818 9.409057 7.195811 8.110534 39 H 6.774929 9.894634 11.146071 9.473130 10.414472 40 H 7.129970 9.164945 8.994820 9.036112 9.973190 41 H 4.922920 7.118212 6.701622 6.583927 7.509734 42 H 5.271674 6.514889 2.260430 3.356463 3.553947 43 H 4.716607 6.957890 3.798349 2.586865 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184955 1.350394 0.000000 9 N 8.183104 6.614685 6.142382 0.000000 10 N 15.681847 14.229939 13.668333 7.617305 0.000000 11 C 1.355205 1.320862 2.088321 7.812643 15.414419 12 C 1.322135 2.198685 1.341037 7.191092 14.596191 13 C 3.609408 2.432118 1.454895 4.900128 12.347586 14 C 4.488315 2.865565 2.438040 3.775602 11.377521 15 C 4.917358 3.695317 3.265272 3.602127 10.981499 16 C 5.557632 4.185499 4.194366 4.011363 11.117138 17 C 6.127676 5.116437 5.115233 4.810193 11.356305 18 C 6.369657 5.772453 5.471291 5.080417 11.223541 19 C 5.583343 5.244776 4.673835 5.042176 11.453320 20 C 4.690042 4.166691 3.464483 4.533721 11.497205 21 C 5.776249 4.323710 3.754437 2.409987 9.955408 22 C 7.085739 5.389721 5.042053 1.300424 8.874957 23 C 9.194673 7.251690 7.177714 2.308151 7.766232 24 C 9.302217 7.562093 7.250000 1.377838 6.863457 25 C 10.629258 8.974489 8.577371 2.459844 5.388398 26 C 11.808559 10.035749 9.744057 3.742494 4.831459 27 C 13.042862 11.337621 10.979431 4.880770 3.508984 28 C 13.214199 11.682642 11.180511 5.072723 2.596002 29 C 12.182184 10.795946 10.189908 4.225587 3.509299 30 C 10.854220 9.421482 8.848561 2.839413 4.832777 31 C 14.575594 13.091299 12.553177 6.477200 1.158007 32 H 2.151683 2.100877 3.128954 8.566344 16.170863 33 H 2.152954 3.226294 2.128881 7.333698 14.511342 34 H 5.897067 4.202757 4.476215 4.100121 11.196711 35 H 7.409009 6.856425 6.551566 5.490705 10.939652 36 H 6.017317 4.869776 4.028289 2.569640 9.721760 37 H 10.054435 8.029099 8.069649 3.351580 7.731200 38 H 11.850269 9.949192 9.793006 4.098190 5.634809 39 H 13.955196 12.178210 11.885046 5.846543 3.488490 40 H 12.501433 11.272597 10.566425 4.859353 3.489102 41 H 10.075209 8.793104 8.119294 2.464854 5.650921 42 H 3.931892 3.305287 2.070069 4.944825 12.131409 43 H 4.146470 2.795840 2.086344 5.124151 12.451036 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481602 2.537217 0.000000 14 C 4.059169 3.622717 1.516469 0.000000 15 C 4.632976 4.123462 2.682264 1.560296 0.000000 16 C 5.030185 5.058293 3.891174 2.586489 1.481836 17 C 5.725602 5.740932 4.981273 3.820165 2.454482 18 C 6.271848 5.857439 5.295025 4.365231 2.817960 19 C 5.713371 4.910252 4.480467 3.866206 2.422319 20 C 4.787887 3.853567 3.152903 2.665627 1.472103 21 C 5.473335 4.790323 2.596712 1.470018 1.577049 22 C 6.611652 6.176013 3.880867 2.616199 2.672102 23 C 8.507381 8.406294 6.081966 4.784123 4.869905 24 C 8.798341 8.378455 6.035660 4.829425 4.724493 25 C 10.197670 9.648475 7.314658 6.184705 5.966082 26 C 11.283469 10.872639 8.496866 7.330652 7.183687 27 C 12.575682 12.064530 9.701541 8.582120 8.362340 28 C 12.883247 12.165418 9.875694 8.846309 8.508230 29 C 11.955059 11.094480 8.888443 7.933230 7.519103 30 C 10.589712 9.789778 7.559236 6.561984 6.185636 31 C 14.282461 13.504300 11.238036 10.244415 9.870461 32 H 1.080343 3.137245 4.463872 4.874689 5.396081 33 H 3.152566 1.080367 2.872633 4.071172 4.444112 34 H 5.140115 5.498965 4.171109 2.766756 2.224460 35 H 7.335110 6.905209 6.325663 5.357371 3.799889 36 H 5.941475 4.880469 2.758639 2.181827 2.210451 37 H 9.280168 9.329306 7.023676 5.723076 5.842975 38 H 11.212141 10.989009 8.597760 7.384342 7.353486 39 H 13.429296 13.006061 10.618829 9.477106 9.300767 40 H 12.384460 11.373734 9.273026 8.416200 7.922959 41 H 9.912744 8.976104 6.844057 5.936539 5.481806 42 H 4.144962 2.665421 1.087058 2.177444 2.910832 43 H 3.901395 3.166775 1.093344 2.117367 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453304 0.000000 19 C 2.757736 2.368360 1.345729 0.000000 20 C 2.442586 2.734020 2.358880 1.332420 0.000000 21 C 2.635821 3.734208 4.061918 3.636035 2.650331 22 C 3.089262 4.138379 4.658975 4.589444 3.875581 23 C 4.716450 5.575406 6.319426 6.622373 6.135456 24 C 4.823228 5.569153 6.005651 6.185529 5.771761 25 C 6.079783 6.650987 6.899481 7.103554 6.838590 26 C 7.148080 7.703186 8.065652 8.383423 8.141256 27 C 8.356068 8.808106 9.037506 9.355275 9.204731 28 C 8.637538 8.994282 8.997970 9.221549 9.153019 29 C 7.788390 8.122731 7.979208 8.084482 8.025685 30 C 6.477184 6.911421 6.863775 6.943196 6.785749 31 C 10.003764 10.288753 10.209189 10.437001 10.436819 32 H 5.549758 6.164965 6.837309 6.435336 5.622428 33 H 5.552805 6.155659 6.029523 4.912413 3.901304 34 H 1.082984 2.110058 3.400788 3.840456 3.432864 35 H 3.303891 2.190819 1.088550 2.162303 3.331274 36 H 3.477956 4.390085 4.380180 3.704260 2.727358 37 H 5.537913 6.339872 7.173488 7.582893 7.140243 38 H 7.195774 7.822116 8.368188 8.753420 8.450740 39 H 9.216328 9.667269 9.968821 10.346813 10.198949 40 H 8.288029 8.536855 8.212845 8.232695 8.247347 41 H 5.933076 6.346026 6.148465 6.087920 5.927093 42 H 4.315277 5.254615 5.273157 4.257597 2.956527 43 H 4.670773 5.865164 6.283218 5.523018 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889514 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865753 3.587730 2.539724 1.475189 0.000000 26 C 6.100123 4.722894 3.020643 2.507199 1.401372 27 C 7.285097 5.974889 4.404458 3.778445 2.422092 28 C 7.450748 6.306172 5.207414 4.267474 2.792397 29 C 6.488818 5.518157 4.955107 3.765078 2.422233 30 C 5.126968 4.131835 3.774137 2.485891 1.400732 31 C 8.831637 7.726847 6.621233 5.705457 4.230392 32 H 6.299034 7.326547 9.052282 9.464412 10.893396 33 H 5.004848 6.456652 8.791248 8.601188 9.775381 34 H 2.959509 3.056495 4.259525 4.668582 6.013082 35 H 4.878564 5.282738 6.697750 6.297097 7.005709 36 H 1.085497 2.132421 4.487384 3.914009 4.948107 37 H 4.931589 3.482929 1.080120 2.212842 2.945401 38 H 6.296688 4.842541 2.719395 2.734982 2.162687 39 H 8.230266 6.869667 5.065776 4.654204 3.406304 40 H 6.950398 6.155813 5.898611 4.635087 3.406622 41 H 4.470046 3.733616 4.042140 2.677025 2.147235 42 H 2.751395 4.143565 6.477294 6.201101 7.347425 43 H 3.086810 4.116140 6.092364 6.138956 7.417143 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415987 2.790834 2.407757 1.386857 0.000000 31 C 3.721647 2.455561 1.437995 2.455527 3.722665 32 H 11.916700 13.236413 13.617300 12.743315 11.368004 33 H 11.057348 12.179742 12.161525 11.017326 9.768088 34 H 6.935179 8.214484 8.668359 7.962452 6.634595 35 H 8.116899 8.972610 8.855260 7.858367 6.870137 36 H 6.270266 7.334724 7.315596 6.227763 4.936395 37 H 2.909412 4.244461 5.283005 5.313748 4.315815 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408943 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611597 9.726749 9.747630 8.659241 7.390360 43 H 8.515354 9.731491 9.979257 9.069469 7.753364 31 32 33 34 35 31 C 0.000000 32 H 15.029995 0.000000 33 H 13.451983 4.168719 0.000000 34 H 10.064628 5.530079 6.128872 0.000000 35 H 9.980269 7.868126 7.020473 4.186042 0.000000 36 H 8.634868 6.864882 4.859379 3.970495 5.126513 37 H 6.625230 9.746607 9.768505 4.953110 7.493803 38 H 4.586468 11.771419 11.271267 6.822061 8.480836 39 H 2.674093 14.050110 13.159983 8.994014 9.885058 40 H 2.674129 13.217732 11.199101 8.582416 8.028877 41 H 4.600056 10.739600 8.883712 6.241581 6.196629 42 H 11.056276 5.194187 2.568065 4.799458 6.245804 43 H 11.341592 4.809077 3.515605 4.756480 7.298739 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622026 2.243453 0.000000 39 H 8.335062 4.695101 2.459674 0.000000 40 H 6.548272 6.336511 4.959114 4.301788 0.000000 41 H 4.130385 4.790749 4.296397 4.958220 2.482533 42 H 2.486085 7.483300 8.843449 10.696002 8.924209 43 H 3.240760 6.969160 8.548251 10.602501 9.506662 41 42 43 41 H 0.000000 42 H 6.570492 0.000000 43 H 7.122589 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276237 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2490159685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000029 -0.000013 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1872 5. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000372 -0.000001540 2 9 0.000000520 0.000001803 0.000000134 3 9 0.000000600 0.000001282 0.000000942 4 8 -0.000000170 0.000000366 0.000000310 5 1 0.000000002 0.000000957 -0.000001741 6 7 0.000000040 0.000002869 0.000001215 7 7 -0.000000137 0.000001376 -0.000001083 8 7 -0.000000109 0.000002409 0.000000305 9 7 -0.000000250 -0.000000656 -0.000000318 10 7 0.000000133 -0.000003627 0.000000639 11 6 -0.000000263 0.000001870 -0.000000518 12 6 0.000001056 0.000002756 -0.000000305 13 6 0.000000613 0.000000609 -0.000000354 14 6 -0.000000428 0.000002782 -0.000000588 15 6 -0.000000035 -0.000000652 0.000000813 16 6 0.000000065 0.000001191 -0.000000054 17 6 -0.000000962 0.000000281 0.000000020 18 6 0.000000586 0.000002301 0.000000873 19 6 0.000000059 -0.000000288 0.000000817 20 6 0.000000110 0.000003319 0.000001379 21 6 -0.000000086 -0.000000139 -0.000000298 22 6 -0.000000564 0.000000661 -0.000000081 23 6 -0.000000181 -0.000001018 -0.000001544 24 6 -0.000000035 -0.000000947 -0.000000103 25 6 -0.000000389 -0.000001847 -0.000000437 26 6 -0.000000259 -0.000001919 -0.000000150 27 6 -0.000000296 -0.000002556 -0.000000693 28 6 0.000000081 -0.000002278 0.000000524 29 6 -0.000000081 -0.000002891 0.000000444 30 6 -0.000000137 -0.000001457 0.000000757 31 6 -0.000000592 -0.000004115 0.000000493 32 1 0.000000241 0.000002740 -0.000000918 33 1 0.000000182 0.000001845 0.000000510 34 1 0.000000132 0.000001095 -0.000000418 35 1 -0.000000034 0.000001288 0.000001578 36 1 0.000000651 -0.000000452 0.000000352 37 1 -0.000000139 -0.000001064 -0.000001250 38 1 -0.000000066 -0.000001994 -0.000000903 39 1 -0.000000147 -0.000002978 -0.000000467 40 1 -0.000000035 -0.000002505 0.000001267 41 1 0.000000138 -0.000001522 0.000000609 42 1 -0.000000047 0.000000722 0.000000486 43 1 0.000000093 0.000000754 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004115 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000901 RMS 0.000000302 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 46 48 57 62 63 64 66 73 74 76 79 80 84 85 86 93 95 98 104 105 106 107 108 109 113 114 132 133 136 139 143 144 DE= 8.82D-11 DEPred=-3.29D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00025 0.00175 0.00306 0.00367 0.00661 Eigenvalues --- 0.00955 0.01259 0.01486 0.01612 0.01721 Eigenvalues --- 0.01816 0.01869 0.01932 0.01994 0.02052 Eigenvalues --- 0.02093 0.02112 0.02143 0.02159 0.02176 Eigenvalues --- 0.02196 0.02206 0.02233 0.02278 0.02351 Eigenvalues --- 0.02487 0.02538 0.02578 0.02700 0.02868 Eigenvalues --- 0.03051 0.03546 0.04174 0.05270 0.05608 Eigenvalues --- 0.05814 0.05918 0.06692 0.06831 0.07562 Eigenvalues --- 0.07811 0.08250 0.09105 0.10619 0.12227 Eigenvalues --- 0.13028 0.13508 0.14452 0.14782 0.15470 Eigenvalues --- 0.15908 0.15952 0.16002 0.16011 0.16054 Eigenvalues --- 0.16104 0.17228 0.18694 0.19745 0.20725 Eigenvalues --- 0.21929 0.21999 0.22432 0.22601 0.23421 Eigenvalues --- 0.23946 0.24171 0.24616 0.24703 0.24923 Eigenvalues --- 0.25859 0.26897 0.27303 0.28119 0.28997 Eigenvalues --- 0.29771 0.30284 0.30554 0.31885 0.32834 Eigenvalues --- 0.33153 0.33444 0.34346 0.34532 0.34850 Eigenvalues --- 0.34966 0.35277 0.35335 0.35404 0.35448 Eigenvalues --- 0.35531 0.35542 0.35660 0.35861 0.35941 Eigenvalues --- 0.36184 0.36541 0.39441 0.40114 0.41686 Eigenvalues --- 0.42663 0.42728 0.45509 0.45936 0.46113 Eigenvalues --- 0.47123 0.47697 0.48087 0.49441 0.50629 Eigenvalues --- 0.50870 0.51585 0.51852 0.52211 0.54163 Eigenvalues --- 0.54677 0.55772 0.56902 0.59293 0.61212 Eigenvalues --- 0.63921 0.69507 1.29532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.29644075D-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= 2.47847332D-04 Quartic linear search produced a step of -0.79592. Iteration 1 RMS(Cart)= 0.00004602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60646 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55187 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45745 -0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00001 0.00000 -0.00001 2.94853 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80026 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78187 0.00000 0.00001 0.00000 0.00001 2.78188 R25 2.98019 -0.00000 -0.00001 -0.00000 -0.00001 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 0.00000 -0.00000 0.00000 2.58549 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 -0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79474 0.00000 0.00000 -0.00000 0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A7 2.27366 0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A16 1.88805 0.00000 0.00000 -0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00185 -0.00000 -0.00000 0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 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-3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.032153D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636870 5.304898 7.292617 2 9 0 -1.112315 7.928955 3.839600 3 9 0 3.889915 9.619467 3.879536 4 8 0 3.111896 5.625454 4.902896 5 1 0 3.255974 5.387752 3.965292 6 7 0 5.261656 7.451510 0.951921 7 7 0 4.353234 6.048874 2.459978 8 7 0 4.952817 7.085668 3.083775 9 7 0 2.052641 7.543061 8.479018 10 7 0 -0.385698 9.409300 15.450022 11 6 0 4.561681 6.314304 1.182961 12 6 0 5.485909 7.911091 2.171156 13 6 0 4.938232 7.172776 4.535986 14 6 0 3.537407 6.927707 5.062589 15 6 0 2.418962 8.006997 4.925733 16 6 0 1.062358 7.512982 4.591945 17 6 0 0.117063 8.365584 4.152965 18 6 0 0.347528 9.796712 4.257166 19 6 0 1.635703 10.182266 4.203021 20 6 0 2.660503 9.346058 4.363888 21 6 0 3.072418 7.578964 6.295717 22 6 0 2.291749 6.919476 7.363192 23 6 0 1.000743 5.525869 8.868900 24 6 0 1.320347 6.766162 9.350001 25 6 0 0.952474 7.318225 10.667603 26 6 0 0.308983 6.531130 11.632094 27 6 0 -0.038532 7.064115 12.863021 28 6 0 0.260178 8.402495 13.146023 29 6 0 0.906639 9.198296 12.194182 30 6 0 1.248457 8.654646 10.964964 31 6 0 -0.097607 8.960168 14.422275 32 1 0 4.195789 5.665605 0.400366 33 1 0 6.012019 8.815996 2.438640 34 1 0 0.832084 6.462177 4.716999 35 1 0 -0.482286 10.433368 4.558863 36 1 0 3.700060 8.372156 6.689692 37 1 0 0.433072 4.739004 9.343510 38 1 0 0.080542 5.490854 11.427645 39 1 0 -0.535951 6.451594 13.606387 40 1 0 1.135899 10.233597 12.420325 41 1 0 1.748660 9.261457 10.219770 42 1 0 5.324487 8.148072 4.821113 43 1 0 5.582439 6.391157 4.947655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134883 0.000000 3 F 5.944817 5.280316 0.000000 4 O 2.826522 4.927543 4.195797 0.000000 5 H 3.701278 5.055241 4.279796 0.977938 0.000000 6 N 7.612585 7.013855 3.892640 4.854498 4.166805 7 N 5.593438 5.942247 3.870265 2.772734 1.976621 8 N 5.646327 6.169946 2.860618 2.971601 2.557199 9 N 2.567059 5.629393 5.370500 4.193792 5.144618 10 N 9.353083 11.726947 12.336984 11.738506 12.701719 11 C 6.848454 6.469859 4.318205 4.051457 3.210099 12 C 6.916409 6.805923 2.895567 4.280476 3.815596 13 C 4.689028 6.137254 2.741568 2.421637 2.518332 14 C 3.349415 4.911020 2.961326 1.379283 1.911734 15 C 3.676296 3.695362 2.420390 2.480408 2.912642 16 C 3.535440 2.338431 3.597205 2.803580 3.117892 17 C 4.640585 1.341720 3.985147 4.127921 4.330759 18 C 5.572501 2.407077 3.566865 5.045601 5.289913 19 C 5.773589 3.572268 2.345816 4.840816 5.066474 20 C 5.094729 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864874 3.266479 2.399522 3.204057 22 C 1.743763 5.002240 4.688277 2.898308 3.849887 23 C 1.714104 5.961015 7.070970 4.494004 5.399122 24 C 2.543286 6.134692 6.683563 4.928245 5.885725 25 C 3.989037 7.159467 7.746104 6.384389 7.345326 26 C 4.700850 8.043442 9.080917 7.345657 8.292884 27 C 6.077106 9.128148 10.132400 8.680930 9.635017 28 C 6.764078 9.418996 10.026155 9.153873 10.116783 29 C 6.302152 8.688293 8.843678 8.413751 9.367724 30 C 4.985761 7.541266 7.623088 7.028305 7.981111 31 C 8.197648 10.681107 11.290897 10.584886 11.548037 32 H 7.360796 6.717668 5.275530 4.631330 3.697181 33 H 7.418277 7.314757 2.687949 4.966168 4.656104 34 H 2.936118 2.588813 4.474388 2.435612 2.755847 35 H 6.185907 2.680739 4.498895 6.012698 6.307548 36 H 3.745444 5.610563 3.080391 3.329106 4.065248 37 H 2.444488 6.546528 8.100845 5.261268 6.108591 38 H 4.422124 8.058887 9.409076 7.195802 8.110531 39 H 6.774935 9.894691 11.146091 9.473123 10.414469 40 H 7.129968 9.164861 8.994823 9.036110 9.973190 41 H 4.922914 7.118097 6.701620 6.583926 7.509733 42 H 5.271670 6.514891 2.260436 3.356464 3.553948 43 H 4.716601 6.957898 3.798355 2.586868 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183114 6.614694 6.142384 0.000000 10 N 15.681852 14.229940 13.668324 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414428 12 C 1.322134 2.198687 1.341038 7.191099 14.596187 13 C 3.609407 2.432116 1.454894 4.900128 12.347569 14 C 4.488318 2.865573 2.438041 3.775603 11.377514 15 C 4.917383 3.695349 3.265284 3.602119 10.981495 16 C 5.557667 4.185543 4.194383 4.011347 11.117136 17 C 6.127729 5.116493 5.115259 4.810171 11.356302 18 C 6.369716 5.772510 5.471316 5.080393 11.223534 19 C 5.583388 5.244817 4.673850 5.042162 11.453321 20 C 4.690078 4.166730 3.464499 4.533718 11.497205 21 C 5.776259 4.323721 3.754439 2.409988 9.955401 22 C 7.085746 5.389729 5.042054 1.300423 8.874952 23 C 9.194674 7.251691 7.177711 2.308151 7.766236 24 C 9.302223 7.562098 7.250000 1.377838 6.863456 25 C 10.629266 8.974494 8.577370 2.459842 5.388398 26 C 11.808564 10.035749 9.744048 3.742491 4.831461 27 C 13.042867 11.337621 10.979421 4.880766 3.508987 28 C 13.214208 11.682645 11.180506 5.072719 2.596002 29 C 12.182195 10.795953 10.189910 4.225584 3.509295 30 C 10.854231 9.421490 8.848566 2.839412 4.832775 31 C 14.575603 13.091302 12.553172 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170882 33 H 2.152953 3.226297 2.128883 7.333703 14.511335 34 H 5.897092 4.202792 4.476226 4.100105 11.196710 35 H 7.409074 6.856484 6.551590 5.490661 10.939625 36 H 6.017324 4.869780 4.028286 2.569645 9.721752 37 H 10.054435 8.029100 8.069647 3.351579 7.731206 38 H 11.850270 9.949187 9.792990 4.098185 5.634813 39 H 13.955199 12.178208 11.885032 5.846539 3.488494 40 H 12.501447 11.272607 10.566432 4.859352 3.489095 41 H 10.075221 8.793115 8.119304 2.464854 5.650918 42 H 3.931895 3.305288 2.070069 4.944824 12.131389 43 H 4.146462 2.795826 2.086341 5.124147 12.451006 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059177 3.622719 1.516470 0.000000 15 C 4.633012 4.123476 2.682265 1.560293 0.000000 16 C 5.030235 5.058312 3.891179 2.586488 1.481837 17 C 5.725671 5.740962 4.981282 3.820165 2.454485 18 C 6.271922 5.857472 5.295031 4.365229 2.817961 19 C 5.713427 4.910275 4.480468 3.866198 2.422314 20 C 4.787934 3.853586 3.152907 2.665627 1.472106 21 C 5.473349 4.790329 2.596710 1.470019 1.577045 22 C 6.611662 6.176018 3.880866 2.616200 2.672095 23 C 8.507384 8.406294 6.081962 4.784122 4.869898 24 C 8.798350 8.378459 6.035657 4.829425 4.724486 25 C 10.197680 9.648478 7.314653 6.184704 5.966076 26 C 11.283477 10.872636 8.496847 7.330648 7.183695 27 C 12.575691 12.064527 9.701521 8.582115 8.362347 28 C 12.883258 12.165420 9.875684 8.846306 8.508227 29 C 11.955071 11.094488 8.888444 7.933230 7.519086 30 C 10.589723 9.789787 7.559242 6.561985 6.185616 31 C 14.282472 13.504301 11.238023 10.244411 9.870459 32 H 1.080344 3.137247 4.463870 4.874699 5.396127 33 H 3.152567 1.080367 2.872638 4.071173 4.444116 34 H 5.140154 5.498977 4.171110 2.766752 2.224459 35 H 7.335190 6.905243 6.325662 5.357363 3.799884 36 H 5.941485 4.880472 2.758629 2.181824 2.210454 37 H 9.280169 9.329306 7.023674 5.723076 5.842969 38 H 11.212146 10.989000 8.597730 7.384334 7.353505 39 H 13.429305 13.006054 10.618802 9.477099 9.300782 40 H 12.384474 11.373746 9.273035 8.416201 7.922936 41 H 9.912756 8.976119 6.844075 5.936542 5.481770 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901381 3.166775 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635818 3.734204 4.061911 3.636029 2.650332 22 C 3.089249 4.138362 4.658957 4.589431 3.875578 23 C 4.716435 5.575385 6.319405 6.622359 6.135453 24 C 4.823214 5.569131 6.005629 6.185517 5.771759 25 C 6.079772 6.650968 6.899460 7.103545 6.838589 26 C 7.148098 7.703209 8.065672 8.383443 8.141271 27 C 8.356084 8.808127 9.037525 9.355294 9.204745 28 C 8.637533 8.994272 8.997957 9.221547 9.153020 29 C 7.788359 8.122684 7.979155 8.084453 8.025670 30 C 6.477145 6.911363 6.863712 6.943159 6.785730 31 C 10.003762 10.288748 10.209182 10.437004 10.436822 32 H 5.549823 6.165055 6.837403 6.435407 5.622486 33 H 5.552811 6.155671 6.029536 4.912420 3.901307 34 H 1.082984 2.110058 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390091 4.380185 3.704268 2.727367 37 H 5.537899 6.339850 7.173466 7.582879 7.140240 38 H 7.195815 7.822171 8.368240 8.753460 8.450767 39 H 9.216360 9.667314 9.968865 10.346849 10.198972 40 H 8.287985 8.536787 8.212768 8.232650 8.247322 41 H 5.933008 6.345929 6.148358 6.087850 5.927054 42 H 4.315276 5.254617 5.273156 4.257594 2.956524 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539725 1.475189 0.000000 26 C 6.100119 4.722891 3.020649 2.507200 1.401372 27 C 7.285092 5.974886 4.404464 3.778445 2.422092 28 C 7.450744 6.306169 5.207417 4.267474 2.792397 29 C 6.488815 5.518153 4.955106 3.765076 2.422232 30 C 5.126967 4.131832 3.774135 2.485890 1.400732 31 C 8.831633 7.726843 6.621235 5.705456 4.230391 32 H 6.299053 7.326562 9.052288 9.464426 10.893411 33 H 5.004852 6.456656 8.791249 8.601192 9.775384 34 H 2.959503 3.056482 4.259508 4.668567 6.013069 35 H 4.878546 5.282705 6.697712 6.297055 7.005666 36 H 1.085498 2.132421 4.487383 3.914012 4.948108 37 H 4.931588 3.482929 1.080121 2.212841 2.945400 38 H 6.296682 4.842538 2.719406 2.734983 2.162686 39 H 8.230261 6.869664 5.065785 4.654205 3.406304 40 H 6.950397 6.155809 5.898609 4.635086 3.406622 41 H 4.470046 3.733613 4.042134 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201099 7.347420 43 H 3.086804 4.116136 6.092357 6.138949 7.417131 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916716 13.236431 13.617319 12.743332 11.368020 33 H 11.057343 12.179736 12.161525 11.017333 9.768098 34 H 6.935196 8.214499 8.668354 7.962422 6.634558 35 H 8.116907 8.972616 8.855226 7.858283 6.870041 36 H 6.270257 7.334714 7.315594 6.227769 4.936406 37 H 2.909421 4.244469 5.283007 5.313744 4.315810 38 H 1.084508 2.132988 3.385667 3.874937 3.404068 39 H 2.148970 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874164 3.393575 2.147391 1.083391 42 H 8.611576 9.726727 9.747619 8.659243 7.390368 43 H 8.515319 9.731455 9.979237 9.069469 7.753372 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451982 4.168719 0.000000 34 H 10.064625 5.530132 6.128874 0.000000 35 H 9.980241 7.868231 7.020486 4.186041 0.000000 36 H 8.634864 6.864896 4.859381 3.970494 5.126505 37 H 6.625232 9.746612 9.768507 4.953094 7.493765 38 H 4.586468 11.771435 11.271254 6.822100 8.480884 39 H 2.674091 14.050130 13.159972 8.994046 9.885095 40 H 2.674128 13.217750 11.199115 8.582374 8.028762 41 H 4.600057 10.739613 8.883729 6.241520 6.196480 42 H 11.056261 5.194190 2.568073 4.799455 6.245796 43 H 11.341568 4.809061 3.515614 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622009 2.243473 0.000000 39 H 8.335047 4.695114 2.459675 0.000000 40 H 6.548285 6.336506 4.959113 4.301787 0.000000 41 H 4.130408 4.790739 4.296396 4.958221 2.482534 42 H 2.486074 7.483298 8.843417 10.695971 8.924220 43 H 3.240740 6.969155 8.548197 10.602451 9.506674 41 42 43 41 H 0.000000 42 H 6.570514 0.000000 43 H 7.122617 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482658135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000064 0.000048 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. B after Tr= -0.000076 0.000050 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2233 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2229 2137. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000123 -0.000000090 -0.000001012 2 9 0.000000021 0.000001523 0.000000031 3 9 0.000000152 0.000001329 0.000000966 4 8 -0.000000092 0.000000884 -0.000000966 5 1 -0.000000012 0.000001354 -0.000000830 6 7 0.000000134 0.000002549 -0.000000068 7 7 0.000000141 0.000002097 -0.000000781 8 7 0.000000084 0.000001739 -0.000000247 9 7 0.000000002 -0.000000680 -0.000000131 10 7 -0.000000220 -0.000003870 0.000000865 11 6 0.000000050 0.000002383 -0.000000654 12 6 0.000000171 0.000002141 0.000000481 13 6 0.000000129 0.000001013 -0.000000027 14 6 0.000000018 0.000000815 -0.000000141 15 6 0.000000150 0.000000757 0.000000040 16 6 0.000000074 0.000001155 -0.000000072 17 6 0.000000225 0.000001463 0.000000328 18 6 0.000000109 0.000001269 0.000001052 19 6 0.000000082 0.000001339 0.000001147 20 6 0.000000171 0.000001034 0.000000886 21 6 0.000000071 0.000000239 0.000000111 22 6 -0.000000011 -0.000000143 -0.000000412 23 6 -0.000000175 -0.000000976 -0.000000912 24 6 -0.000000123 -0.000001135 -0.000000449 25 6 -0.000000138 -0.000001715 -0.000000133 26 6 -0.000000244 -0.000002214 -0.000000449 27 6 -0.000000190 -0.000002691 -0.000000257 28 6 -0.000000186 -0.000002851 0.000000353 29 6 -0.000000096 -0.000002309 0.000000770 30 6 -0.000000047 -0.000001670 0.000000525 31 6 -0.000000049 -0.000003352 0.000000268 32 1 0.000000115 0.000002922 -0.000000809 33 1 0.000000187 0.000001881 0.000000712 34 1 0.000000049 0.000001093 -0.000000579 35 1 0.000000213 0.000001162 0.000001195 36 1 0.000000030 -0.000000003 0.000000374 37 1 -0.000000173 -0.000001065 -0.000001347 38 1 -0.000000239 -0.000001988 -0.000001036 39 1 -0.000000245 -0.000003002 -0.000000664 40 1 -0.000000034 -0.000002521 0.000001155 41 1 -0.000000045 -0.000001509 0.000000815 42 1 0.000000096 0.000000802 0.000000360 43 1 -0.000000033 0.000000840 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003870 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000053 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 46 66 73 74 76 85 106 108 113 114 145 DE= -9.32D-11 DEPred=-1.03D-10 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00016 0.00179 0.00293 0.00331 0.00694 Eigenvalues --- 0.00933 0.01289 0.01492 0.01606 0.01716 Eigenvalues --- 0.01806 0.01859 0.01945 0.01994 0.02058 Eigenvalues --- 0.02093 0.02119 0.02142 0.02156 0.02176 Eigenvalues --- 0.02194 0.02206 0.02233 0.02286 0.02356 Eigenvalues --- 0.02520 0.02543 0.02580 0.02696 0.02847 Eigenvalues --- 0.03062 0.03565 0.04207 0.05300 0.05604 Eigenvalues --- 0.05790 0.05875 0.06646 0.06834 0.07570 Eigenvalues --- 0.07802 0.08294 0.09117 0.10749 0.12315 Eigenvalues --- 0.13093 0.13357 0.14441 0.14765 0.15730 Eigenvalues --- 0.15952 0.15986 0.16009 0.16036 0.16045 Eigenvalues --- 0.16119 0.17322 0.18602 0.20015 0.20656 Eigenvalues --- 0.21958 0.22185 0.22647 0.22717 0.23499 Eigenvalues --- 0.23944 0.24155 0.24631 0.24822 0.25032 Eigenvalues --- 0.25852 0.26819 0.27339 0.27642 0.28786 Eigenvalues --- 0.29882 0.30212 0.31059 0.31894 0.32571 Eigenvalues --- 0.33225 0.33411 0.34446 0.34523 0.34878 Eigenvalues --- 0.35009 0.35301 0.35329 0.35409 0.35446 Eigenvalues --- 0.35489 0.35554 0.35605 0.35850 0.35948 Eigenvalues --- 0.36187 0.36485 0.39297 0.40229 0.42147 Eigenvalues --- 0.42636 0.43697 0.45550 0.45931 0.46172 Eigenvalues --- 0.47393 0.47618 0.48321 0.49726 0.50346 Eigenvalues --- 0.51189 0.51663 0.51849 0.52614 0.54415 Eigenvalues --- 0.55009 0.55774 0.56749 0.59307 0.60983 Eigenvalues --- 0.64031 0.69204 1.29768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.98355569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32929 0.67071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 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1.79475 0.00000 -0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 0.00000 -0.00000 2.27367 A8 1.94953 0.00000 0.00000 -0.00000 0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 -0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A16 1.88806 -0.00000 -0.00000 0.00000 -0.00000 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 0.00000 1.90405 A18 1.96290 -0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 -0.00000 0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 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0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 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 0.000025 0.000004 NO Predicted change in Energy=-8.747964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636885 5.304894 7.292623 2 9 0 -1.112322 7.928933 3.839609 3 9 0 3.889898 9.619470 3.879525 4 8 0 3.111905 5.625454 4.902898 5 1 0 3.255983 5.387751 3.965295 6 7 0 5.261659 7.451513 0.951919 7 7 0 4.353238 6.048879 2.459977 8 7 0 4.952817 7.085676 3.083773 9 7 0 2.052640 7.543064 8.479016 10 7 0 -0.385695 9.409302 15.450022 11 6 0 4.561687 6.314306 1.182960 12 6 0 5.485909 7.911098 2.171154 13 6 0 4.938232 7.172786 4.535984 14 6 0 3.537409 6.927709 5.062588 15 6 0 2.418959 8.006993 4.925730 16 6 0 1.062356 7.512971 4.591945 17 6 0 0.117055 8.365569 4.152971 18 6 0 0.347513 9.796698 4.257172 19 6 0 1.635686 10.182259 4.203022 20 6 0 2.660491 9.346055 4.363884 21 6 0 3.072417 7.578966 6.295715 22 6 0 2.291752 6.919477 7.363192 23 6 0 1.000757 5.525865 8.868905 24 6 0 1.320351 6.766162 9.350001 25 6 0 0.952474 7.318227 10.667602 26 6 0 0.308941 6.531146 11.632076 27 6 0 -0.038573 7.064131 12.863004 28 6 0 0.260180 8.402498 13.146022 29 6 0 0.906681 9.198286 12.194198 30 6 0 1.248498 8.654636 10.964980 31 6 0 -0.097604 8.960171 14.422275 32 1 0 4.195798 5.665604 0.400366 33 1 0 6.012016 8.816005 2.438637 34 1 0 0.832089 6.462165 4.716998 35 1 0 -0.482303 10.433350 4.558871 36 1 0 3.700055 8.372163 6.689688 37 1 0 0.433097 4.738995 9.343518 38 1 0 0.080464 5.490881 11.427613 39 1 0 -0.536024 6.451620 13.606356 40 1 0 1.135972 10.233577 12.420354 41 1 0 1.748731 9.261437 10.219798 42 1 0 5.324481 8.148086 4.821110 43 1 0 5.582445 6.391173 4.947654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134884 0.000000 3 F 5.944819 5.280314 0.000000 4 O 2.826522 4.927545 4.195798 0.000000 5 H 3.701278 5.055245 4.279795 0.977938 0.000000 6 N 7.612588 7.013867 3.892639 4.854500 4.166808 7 N 5.593438 5.942250 3.870261 2.772735 1.976623 8 N 5.646327 6.169950 2.860616 2.971602 2.557201 9 N 2.567058 5.629385 5.370502 4.193792 5.144618 10 N 9.353083 11.726942 12.336988 11.738506 12.701719 11 C 6.848457 6.469868 4.318202 4.051460 3.210102 12 C 6.916411 6.805933 2.895569 4.280478 3.815598 13 C 4.689027 6.137255 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961328 1.379283 1.911734 15 C 3.676297 3.695362 2.420390 2.480407 2.912641 16 C 3.535442 2.338431 3.597204 2.803580 3.117892 17 C 4.640585 1.341721 3.985146 4.127923 4.330761 18 C 5.572499 2.407077 3.566865 5.045602 5.289916 19 C 5.773588 3.572267 2.345816 4.840817 5.066476 20 C 5.094729 4.064138 1.349370 3.786447 4.022643 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002236 4.688279 2.898308 3.849887 23 C 1.714104 5.961012 7.070972 4.494004 5.399122 24 C 2.543286 6.134685 6.683565 4.928245 5.885725 25 C 3.989037 7.159458 7.746106 6.384390 7.345326 26 C 4.700850 8.043404 9.080917 7.345660 8.292886 27 C 6.077106 9.128115 10.132400 8.680932 9.635018 28 C 6.764078 9.418989 10.026158 9.153873 10.116783 29 C 6.302153 8.688313 8.843685 8.413750 9.367724 30 C 4.985762 7.541288 7.623094 7.028304 7.981111 31 C 8.197649 10.681101 11.290900 10.584886 11.548038 32 H 7.360799 6.717678 5.275526 4.631332 3.697184 33 H 7.418278 7.314767 2.687954 4.966169 4.656107 34 H 2.936123 2.588814 4.474386 2.435612 2.755846 35 H 6.185905 2.680739 4.498895 6.012699 6.307550 36 H 3.745443 5.610560 3.080395 3.329106 4.065248 37 H 2.444488 6.546529 8.100847 5.261267 6.108589 38 H 4.422124 8.058824 9.409073 7.195807 8.110533 39 H 6.774935 9.894641 11.146089 9.473126 10.414471 40 H 7.129969 9.164900 8.994831 9.036107 9.973189 41 H 4.922916 7.118147 6.701630 6.583923 7.509732 42 H 5.271668 6.514891 2.260437 3.356464 3.553949 43 H 4.716601 6.957900 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614694 6.142384 0.000000 10 N 15.681854 14.229940 13.668323 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414430 12 C 1.322135 2.198687 1.341038 7.191100 14.596188 13 C 3.609407 2.432116 1.454894 4.900128 12.347568 14 C 4.488320 2.865572 2.438041 3.775603 11.377514 15 C 4.917385 3.695346 3.265282 3.602119 10.981497 16 C 5.557672 4.185542 4.194383 4.011345 11.117138 17 C 6.127739 5.116495 5.115262 4.810163 11.356298 18 C 6.369727 5.772512 5.471319 5.080383 11.223527 19 C 5.583397 5.244819 4.673852 5.042155 11.453316 20 C 4.690082 4.166728 3.464499 4.533716 11.497205 21 C 5.776260 4.323720 3.754438 2.409987 9.955401 22 C 7.085748 5.389729 5.042054 1.300423 8.874952 23 C 9.194677 7.251691 7.177711 2.308151 7.766237 24 C 9.302226 7.562098 7.250000 1.377838 6.863457 25 C 10.629268 8.974494 8.577370 2.459842 5.388398 26 C 11.808567 10.035752 9.744053 3.742493 4.831461 27 C 13.042870 11.337623 10.979425 4.880768 3.508986 28 C 13.214209 11.682645 11.180506 5.072720 2.596002 29 C 12.182195 10.795951 10.189905 4.225583 3.509296 30 C 10.854232 9.421489 8.848561 2.839410 4.832775 31 C 14.575604 13.091302 12.553171 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170885 33 H 2.152953 3.226296 2.128883 7.333704 14.511335 34 H 5.897095 4.202789 4.476225 4.100106 11.196715 35 H 7.409086 6.856486 6.551592 5.490649 10.939615 36 H 6.017325 4.869780 4.028285 2.569645 9.721752 37 H 10.054437 8.029100 8.069646 3.351579 7.731208 38 H 11.850275 9.949193 9.793000 4.098189 5.634812 39 H 13.955203 12.178212 11.885039 5.846541 3.488494 40 H 12.501447 11.272604 10.566424 4.859350 3.489096 41 H 10.075221 8.793112 8.119295 2.464851 5.650918 42 H 3.931895 3.305288 2.070069 4.944823 12.131387 43 H 4.146460 2.795828 2.086341 5.124148 12.451005 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633012 4.123478 2.682264 1.560293 0.000000 16 C 5.030238 5.058316 3.891179 2.586489 1.481837 17 C 5.725679 5.740970 4.981283 3.820166 2.454485 18 C 6.271929 5.857481 5.295031 4.365229 2.817961 19 C 5.713433 4.910283 4.480468 3.866199 2.422314 20 C 4.787935 3.853590 3.152907 2.665627 1.472106 21 C 5.473350 4.790330 2.596709 1.470019 1.577046 22 C 6.611664 6.176019 3.880866 2.616200 2.672095 23 C 8.507386 8.406295 6.081962 4.784121 4.869899 24 C 8.798352 8.378460 6.035658 4.829425 4.724487 25 C 10.197682 9.648480 7.314653 6.184705 5.966077 26 C 11.283479 10.872641 8.496856 7.330651 7.183689 27 C 12.575693 12.064531 9.701528 8.582117 8.362342 28 C 12.883259 12.165421 9.875683 8.846306 8.508229 29 C 11.955073 11.094485 8.888436 7.933228 7.519095 30 C 10.589725 9.789784 7.559233 6.561982 6.185625 31 C 14.282474 13.504301 11.238022 10.244411 9.870461 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071175 4.444119 34 H 5.140155 5.498979 4.171110 2.766753 2.224459 35 H 7.335198 6.905252 6.325662 5.357362 3.799883 36 H 5.941485 4.880472 2.758628 2.181824 2.210454 37 H 9.280171 9.329307 7.023672 5.723075 5.842971 38 H 11.212150 10.989009 8.597747 7.384340 7.353493 39 H 13.429307 13.006060 10.618814 9.477103 9.300773 40 H 12.384475 11.373740 9.273020 8.416197 7.922949 41 H 9.912757 8.976112 6.844057 5.936537 5.481788 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166772 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635818 3.734202 4.061908 3.636027 2.650332 22 C 3.089249 4.138358 4.658951 4.589427 3.875577 23 C 4.716436 5.575382 6.319400 6.622356 6.135453 24 C 4.823212 5.569124 6.005619 6.185511 5.771758 25 C 6.079770 6.650960 6.899449 7.103538 6.838587 26 C 7.148081 7.703178 8.065639 8.383420 8.141261 27 C 8.356070 8.808101 9.037495 9.355273 9.204736 28 C 8.637533 8.994266 8.997948 9.221541 9.153019 29 C 7.788373 8.122700 7.979169 8.084462 8.025678 30 C 6.477161 6.911381 6.863728 6.943170 6.785739 31 C 10.003763 10.288743 10.209173 10.436997 10.436821 32 H 5.549826 6.165063 6.837411 6.435413 5.622487 33 H 5.552816 6.155680 6.029546 4.912429 3.901313 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380180 3.704264 2.727366 37 H 5.537901 6.339850 7.173464 7.582878 7.140241 38 H 7.195784 7.822121 8.368189 8.753425 8.450750 39 H 9.216338 9.667275 9.968822 10.346819 10.198959 40 H 8.288009 8.536819 8.212799 8.232672 8.247337 41 H 5.933041 6.345971 6.148401 6.087880 5.927074 42 H 4.315275 5.254616 5.273154 4.257593 2.956523 43 H 4.670778 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722893 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450744 6.306169 5.207418 4.267474 2.792397 29 C 6.488814 5.518153 4.955108 3.765077 2.422233 30 C 5.126966 4.131832 3.774137 2.485890 1.400732 31 C 8.831633 7.726844 6.621236 5.705456 4.230391 32 H 6.299054 7.326563 9.052291 9.464428 10.893413 33 H 5.004853 6.456657 8.791250 8.601193 9.775385 34 H 2.959505 3.056484 4.259512 4.668569 6.013071 35 H 4.878542 5.282698 6.697706 6.297043 7.005652 36 H 1.085497 2.132421 4.487383 3.914012 4.948109 37 H 4.931587 3.482929 1.080121 2.212842 2.945401 38 H 6.296687 4.842541 2.719402 2.734983 2.162687 39 H 8.230263 6.869666 5.065783 4.654205 3.406304 40 H 6.950394 6.155808 5.898612 4.635087 3.406622 41 H 4.470043 3.733611 4.042137 2.677023 2.147235 42 H 2.751390 4.143562 6.477289 6.201099 7.347420 43 H 3.086804 4.116137 6.092358 6.138950 7.417133 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722665 32 H 11.916717 13.236432 13.617321 12.743336 11.368023 33 H 11.057349 12.179742 12.161525 11.017329 9.768094 34 H 6.935182 8.214489 8.668358 7.962439 6.634577 35 H 8.116865 8.972578 8.855213 7.858299 6.870060 36 H 6.270263 7.334719 7.315594 6.227764 4.936399 37 H 2.909419 4.244468 5.283009 5.313749 4.315815 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611585 9.726734 9.747617 8.659232 7.390356 43 H 8.515335 9.731468 9.979237 9.069456 7.753358 31 32 33 34 35 31 C 0.000000 32 H 15.030017 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064629 5.530132 6.128877 0.000000 35 H 9.980229 7.868240 7.020497 4.186041 0.000000 36 H 8.634863 6.864896 4.859382 3.970495 5.126499 37 H 6.625235 9.746615 9.768507 4.953100 7.493763 38 H 4.586467 11.771435 11.271266 6.822073 8.480820 39 H 2.674091 14.050130 13.159980 8.994027 9.885041 40 H 2.674128 13.217754 11.199106 8.582400 8.028800 41 H 4.600057 10.739619 8.883720 6.241552 6.196531 42 H 11.056259 5.194191 2.568072 4.799454 6.245794 43 H 11.341567 4.809061 3.515610 4.756482 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622021 2.243464 0.000000 39 H 8.335055 4.695110 2.459675 0.000000 40 H 6.548275 6.336512 4.959113 4.301787 0.000000 41 H 4.130393 4.790745 4.296397 4.958220 2.482534 42 H 2.486072 7.483296 8.843435 10.695984 8.924202 43 H 3.240740 6.969153 8.548227 10.602472 9.506651 41 42 43 41 H 0.000000 42 H 6.570493 0.000000 43 H 7.122589 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276223 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482179108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000033 -0.000025 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2990. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2990. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 508. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000123 -0.000000134 -0.000001071 2 9 0.000000126 0.000001598 0.000000049 3 9 0.000000067 0.000001299 0.000001031 4 8 -0.000000052 0.000000725 -0.000000970 5 1 -0.000000015 0.000001378 -0.000000860 6 7 0.000000200 0.000002662 0.000000085 7 7 0.000000070 0.000001914 -0.000000708 8 7 0.000000159 0.000001685 -0.000000114 9 7 0.000000009 -0.000000720 -0.000000010 10 7 -0.000000194 -0.000003829 0.000000808 11 6 0.000000095 0.000002544 -0.000000530 12 6 0.000000115 0.000002118 0.000000076 13 6 0.000000178 0.000000987 -0.000000105 14 6 -0.000000081 0.000001004 -0.000000227 15 6 0.000000046 0.000000932 0.000000176 16 6 0.000000288 0.000001156 0.000000008 17 6 -0.000000102 0.000001052 0.000000266 18 6 0.000000106 0.000001517 0.000000943 19 6 0.000000495 0.000001112 0.000001194 20 6 0.000000137 0.000001161 0.000000793 21 6 0.000000019 0.000000284 -0.000000006 22 6 0.000000018 -0.000000158 -0.000000404 23 6 -0.000000170 -0.000000897 -0.000000947 24 6 -0.000000166 -0.000001114 -0.000000295 25 6 -0.000000136 -0.000001751 -0.000000177 26 6 -0.000000117 -0.000002149 -0.000000581 27 6 -0.000000230 -0.000003020 -0.000000357 28 6 -0.000000140 -0.000002823 0.000000273 29 6 0.000000043 -0.000002199 0.000000404 30 6 -0.000000111 -0.000001778 0.000000471 31 6 -0.000000224 -0.000003274 0.000000755 32 1 0.000000102 0.000002917 -0.000000789 33 1 0.000000190 0.000001871 0.000000711 34 1 0.000000018 0.000001100 -0.000000545 35 1 0.000000097 0.000001196 0.000001254 36 1 0.000000024 -0.000000030 0.000000402 37 1 -0.000000192 -0.000001041 -0.000001364 38 1 -0.000000170 -0.000001968 -0.000000976 39 1 -0.000000208 -0.000003002 -0.000000557 40 1 -0.000000109 -0.000002451 0.000001196 41 1 -0.000000104 -0.000001500 0.000000799 42 1 0.000000099 0.000000817 0.000000346 43 1 -0.000000058 0.000000808 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003829 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000079 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 66 73 74 76 85 106 108 113 114 146 DE= 1.73D-11 DEPred=-8.75D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00004 0.00148 0.00203 0.00316 0.00739 Eigenvalues --- 0.00923 0.01250 0.01431 0.01606 0.01722 Eigenvalues --- 0.01805 0.01855 0.01943 0.01994 0.02049 Eigenvalues --- 0.02092 0.02114 0.02140 0.02160 0.02174 Eigenvalues --- 0.02192 0.02206 0.02234 0.02291 0.02356 Eigenvalues --- 0.02467 0.02545 0.02583 0.02706 0.02880 Eigenvalues --- 0.02966 0.03418 0.04183 0.05261 0.05585 Eigenvalues --- 0.05833 0.05860 0.06664 0.06828 0.07542 Eigenvalues --- 0.07713 0.08340 0.09136 0.10712 0.12439 Eigenvalues --- 0.12957 0.13332 0.14484 0.14580 0.15359 Eigenvalues --- 0.15930 0.15960 0.16008 0.16016 0.16056 Eigenvalues --- 0.16115 0.17248 0.18615 0.20023 0.20744 Eigenvalues --- 0.21465 0.22104 0.22315 0.22562 0.23258 Eigenvalues --- 0.23951 0.24167 0.24525 0.24833 0.25024 Eigenvalues --- 0.25834 0.26494 0.27366 0.27956 0.29218 Eigenvalues --- 0.29921 0.30281 0.31321 0.32136 0.32973 Eigenvalues --- 0.33153 0.34040 0.34477 0.34774 0.34866 Eigenvalues --- 0.34993 0.35290 0.35349 0.35422 0.35463 Eigenvalues --- 0.35528 0.35589 0.35670 0.35889 0.35959 Eigenvalues --- 0.36199 0.37037 0.40187 0.40200 0.42261 Eigenvalues --- 0.42378 0.42723 0.45598 0.45898 0.46029 Eigenvalues --- 0.46848 0.47477 0.48231 0.49179 0.50757 Eigenvalues --- 0.51130 0.51612 0.52109 0.52505 0.54391 Eigenvalues --- 0.55212 0.55822 0.57611 0.59575 0.63555 Eigenvalues --- 0.64067 0.71072 1.29558 Eigenvalue 1 is 4.20D-05 Eigenvector: D88 D87 D86 D85 D25 1 -0.42130 -0.40456 -0.38313 -0.36639 -0.20258 D24 D23 D22 D21 D20 1 -0.20160 -0.19746 -0.16564 -0.16466 -0.16052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.30735729D-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: 0.07356 0.92644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 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0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.967324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636883 5.304893 7.292622 2 9 0 -1.112320 7.928953 3.839617 3 9 0 3.889908 9.619464 3.879524 4 8 0 3.111899 5.625453 4.902896 5 1 0 3.255973 5.387751 3.965291 6 7 0 5.261660 7.451509 0.951917 7 7 0 4.353226 6.048880 2.459973 8 7 0 4.952816 7.085670 3.083771 9 7 0 2.052643 7.543062 8.479017 10 7 0 -0.385711 9.409303 15.450016 11 6 0 4.561677 6.314308 1.182956 12 6 0 5.485915 7.911089 2.171153 13 6 0 4.938232 7.172777 4.535982 14 6 0 3.537409 6.927706 5.062587 15 6 0 2.418964 8.006994 4.925732 16 6 0 1.062358 7.512979 4.591949 17 6 0 0.117060 8.365582 4.152977 18 6 0 0.347525 9.796710 4.257182 19 6 0 1.635700 10.182264 4.203028 20 6 0 2.660501 9.346056 4.363886 21 6 0 3.072422 7.578963 6.295716 22 6 0 2.291754 6.919475 7.363192 23 6 0 1.000755 5.525865 8.868905 24 6 0 1.320353 6.766161 9.350001 25 6 0 0.952475 7.318226 10.667602 26 6 0 0.308973 6.531134 11.632089 27 6 0 -0.038545 7.064120 12.863015 28 6 0 0.260173 8.402497 13.146019 29 6 0 0.906644 9.198296 12.194183 30 6 0 1.248466 8.654645 10.964966 31 6 0 -0.097616 8.960172 14.422270 32 1 0 4.195781 5.665612 0.400361 33 1 0 6.012031 8.815990 2.438638 34 1 0 0.832086 6.462174 4.717000 35 1 0 -0.482287 10.433365 4.558885 36 1 0 3.700064 8.372156 6.689690 37 1 0 0.433090 4.738998 9.343517 38 1 0 0.080525 5.490861 11.427636 39 1 0 -0.535973 6.451601 13.606376 40 1 0 1.135909 10.233595 12.420328 41 1 0 1.748676 9.261454 10.219776 42 1 0 5.324487 8.148074 4.821109 43 1 0 5.582441 6.391160 4.947650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134886 0.000000 3 F 5.944820 5.280313 0.000000 4 O 2.826522 4.927545 4.195797 0.000000 5 H 3.701277 5.055243 4.279793 0.977937 0.000000 6 N 7.612589 7.013871 3.892636 4.854502 4.166810 7 N 5.593438 5.942246 3.870254 2.772735 1.976624 8 N 5.646327 6.169951 2.860613 2.971603 2.557202 9 N 2.567058 5.629381 5.370505 4.193792 5.144617 10 N 9.353081 11.726924 12.336992 11.738507 12.701718 11 C 6.848457 6.469866 4.318195 4.051460 3.210103 12 C 6.916412 6.805938 2.895568 4.280479 3.815601 13 C 4.689026 6.137256 2.741569 2.421638 2.518333 14 C 3.349414 4.911021 2.961327 1.379283 1.911733 15 C 3.676299 3.695362 2.420390 2.480407 2.912639 16 C 3.535444 2.338431 3.597203 2.803580 3.117891 17 C 4.640587 1.341720 3.985146 4.127923 4.330760 18 C 5.572501 2.407077 3.566865 5.045602 5.289914 19 C 5.773590 3.572267 2.345816 4.840816 5.066474 20 C 5.094731 4.064138 1.349370 3.786446 4.022641 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743764 5.002234 4.688281 2.898308 3.849886 23 C 1.714104 5.961011 7.070974 4.494004 5.399121 24 C 2.543286 6.134681 6.683567 4.928245 5.885724 25 C 3.989037 7.159451 7.746109 6.384390 7.345326 26 C 4.700849 8.043419 9.080922 7.345658 8.292883 27 C 6.077105 9.128123 10.132405 8.680930 9.635017 28 C 6.764077 9.418975 10.026161 9.153873 10.116782 29 C 6.302153 8.688280 8.843686 8.413752 9.367724 30 C 4.985761 7.541256 7.623096 7.028306 7.981111 31 C 8.197647 10.681085 11.290903 10.584886 11.548037 32 H 7.360798 6.717673 5.275518 4.631332 3.697185 33 H 7.418280 7.314776 2.687960 4.966171 4.656109 34 H 2.936125 2.588814 4.474385 2.435612 2.755844 35 H 6.185906 2.680740 4.498895 6.012698 6.307548 36 H 3.745443 5.610560 3.080398 3.329106 4.065247 37 H 2.444488 6.546527 8.100849 5.261267 6.108589 38 H 4.422123 8.058859 9.409079 7.195803 8.110530 39 H 6.774934 9.894661 11.146095 9.473123 10.414468 40 H 7.129968 9.164852 8.994832 9.036111 9.973190 41 H 4.922916 7.118096 6.701630 6.583927 7.509734 42 H 5.271668 6.514892 2.260439 3.356464 3.553950 43 H 4.716598 6.957900 3.798356 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614693 6.142385 0.000000 10 N 15.681857 14.229940 13.668327 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414430 12 C 1.322135 2.198687 1.341038 7.191102 14.596193 13 C 3.609407 2.432117 1.454894 4.900129 12.347573 14 C 4.488321 2.865571 2.438041 3.775604 11.377516 15 C 4.917387 3.695342 3.265282 3.602118 10.981494 16 C 5.557675 4.185538 4.194384 4.011342 11.117129 17 C 6.127743 5.116491 5.115263 4.810160 11.356285 18 C 6.369731 5.772507 5.471319 5.080379 11.223513 19 C 5.583398 5.244812 4.673851 5.042153 11.453309 20 C 4.690082 4.166722 3.464497 4.533716 11.497203 21 C 5.776262 4.323718 3.754439 2.409988 9.955402 22 C 7.085750 5.389728 5.042055 1.300423 8.874953 23 C 9.194678 7.251691 7.177712 2.308152 7.766235 24 C 9.302227 7.562097 7.250001 1.377838 6.863456 25 C 10.629270 8.974493 8.577372 2.459842 5.388397 26 C 11.808568 10.035750 9.744051 3.742492 4.831460 27 C 13.042872 11.337621 10.979424 4.880767 3.508986 28 C 13.214211 11.682645 11.180509 5.072720 2.596002 29 C 12.182199 10.795953 10.189911 4.225585 3.509296 30 C 10.854235 9.421490 8.848567 2.839412 4.832775 31 C 14.575607 13.091301 12.553174 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170882 33 H 2.152953 3.226296 2.128882 7.333708 14.511343 34 H 5.897097 4.202786 4.476225 4.100104 11.196706 35 H 7.409090 6.856482 6.551593 5.490643 10.939596 36 H 6.017326 4.869778 4.028286 2.569646 9.721756 37 H 10.054440 8.029100 8.069647 3.351580 7.731204 38 H 11.850274 9.949189 9.792994 4.098187 5.634812 39 H 13.955203 12.178209 11.885035 5.846540 3.488493 40 H 12.501451 11.272607 10.566433 4.859352 3.489096 41 H 10.075226 8.793115 8.119305 2.464855 5.650918 42 H 3.931895 3.305288 2.070069 4.944825 12.131394 43 H 4.146460 2.795830 2.086341 5.124149 12.451012 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633010 4.123481 2.682264 1.560292 0.000000 16 C 5.030237 5.058320 3.891179 2.586489 1.481837 17 C 5.725677 5.740975 4.981283 3.820166 2.454485 18 C 6.271927 5.857486 5.295031 4.365229 2.817961 19 C 5.713428 4.910286 4.480468 3.866198 2.422313 20 C 4.787931 3.853592 3.152906 2.665627 1.472106 21 C 5.473349 4.790332 2.596710 1.470019 1.577046 22 C 6.611663 6.176021 3.880867 2.616200 2.672095 23 C 8.507386 8.406297 6.081962 4.784121 4.869900 24 C 8.798351 8.378463 6.035658 4.829426 4.724486 25 C 10.197681 9.648482 7.314655 6.184705 5.966076 26 C 11.283478 10.872641 8.496851 7.330649 7.183693 27 C 12.575692 12.064532 9.701525 8.582116 8.362345 28 C 12.883259 12.165425 9.875687 8.846307 8.508226 29 C 11.955073 11.094492 8.888446 7.933231 7.519088 30 C 10.589725 9.789791 7.559243 6.561986 6.185618 31 C 14.282473 13.504305 11.238026 10.244412 9.870458 32 H 1.080343 3.137247 4.463871 4.874699 5.396123 33 H 3.152567 1.080367 2.872637 4.071177 4.444124 34 H 5.140153 5.498983 4.171110 2.766752 2.224459 35 H 7.335196 6.905257 6.325662 5.357361 3.799883 36 H 5.941484 4.880474 2.758628 2.181824 2.210454 37 H 9.280171 9.329309 7.023673 5.723075 5.842971 38 H 11.212148 10.989005 8.597736 7.384336 7.353501 39 H 13.429306 13.006059 10.618807 9.477101 9.300778 40 H 12.384475 11.373750 9.273036 8.416202 7.922938 41 H 9.912758 8.976123 6.844075 5.936543 5.481775 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734202 4.061907 3.636026 2.650332 22 C 3.089248 4.138357 4.658949 4.589426 3.875578 23 C 4.716436 5.575382 6.319400 6.622356 6.135455 24 C 4.823211 5.569122 6.005617 6.185510 5.771759 25 C 6.079767 6.650955 6.899445 7.103536 6.838587 26 C 7.148089 7.703190 8.065651 8.383430 8.141267 27 C 8.356075 8.808108 9.037503 9.355281 9.204741 28 C 8.637526 8.994256 8.997938 9.221536 9.153018 29 C 7.788356 8.122674 7.979141 8.084446 8.025671 30 C 6.477144 6.911355 6.863700 6.943153 6.785731 31 C 10.003755 10.288731 10.209161 10.436991 10.436819 32 H 5.549822 6.165058 6.837406 6.435406 5.622481 33 H 5.552823 6.155689 6.029556 4.912438 3.901320 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380179 3.704265 2.727368 37 H 5.537901 6.339849 7.173463 7.582878 7.140242 38 H 7.195803 7.822149 8.368216 8.753444 8.450761 39 H 9.216349 9.667291 9.968839 10.346833 10.198967 40 H 8.287984 8.536780 8.212757 8.232645 8.247325 41 H 5.933012 6.345928 6.148354 6.087849 5.927059 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283221 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020648 2.507200 1.401372 27 C 7.285094 5.974886 4.404462 3.778445 2.422092 28 C 7.450745 6.306169 5.207416 4.267473 2.792396 29 C 6.488817 5.518154 4.955106 3.765077 2.422233 30 C 5.126969 4.131833 3.774136 2.485891 1.400732 31 C 8.831634 7.726844 6.621234 5.705456 4.230391 32 H 6.299052 7.326562 9.052290 9.464426 10.893411 33 H 5.004856 6.456660 8.791253 8.601196 9.775390 34 H 2.959504 3.056483 4.259511 4.668567 6.013068 35 H 4.878540 5.282695 6.697704 6.297038 7.005645 36 H 1.085497 2.132422 4.487384 3.914013 4.948110 37 H 4.931588 3.482930 1.080121 2.212841 2.945400 38 H 6.296683 4.842539 2.719404 2.734983 2.162687 39 H 8.230262 6.869665 5.065783 4.654204 3.406304 40 H 6.950398 6.155810 5.898610 4.635087 3.406622 41 H 4.470048 3.733614 4.042136 2.677024 2.147235 42 H 2.751390 4.143562 6.477290 6.201100 7.347422 43 H 3.086803 4.116136 6.092357 6.138951 7.417135 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916716 13.236430 13.617318 12.743332 11.368020 33 H 11.057349 12.179743 12.161531 11.017340 9.768104 34 H 6.935190 8.214493 8.668351 7.962423 6.634560 35 H 8.116878 8.972585 8.855199 7.858263 6.870024 36 H 6.270260 7.334718 7.315597 6.227772 4.936408 37 H 2.909419 4.244467 5.283006 5.313745 4.315811 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611580 9.726732 9.747622 8.659244 7.390368 43 H 8.515326 9.731462 9.979242 9.069472 7.753374 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451989 4.168720 0.000000 34 H 10.064621 5.530129 6.128883 0.000000 35 H 9.980212 7.868235 7.020507 4.186041 0.000000 36 H 8.634867 6.864895 4.859385 3.970495 5.126497 37 H 6.625231 9.746615 9.768510 4.953099 7.493760 38 H 4.586467 11.771435 11.271261 6.822092 8.480852 39 H 2.674091 14.050129 13.159979 8.994037 9.885061 40 H 2.674128 13.217750 11.199120 8.582377 8.028746 41 H 4.600056 10.739615 8.883734 6.241526 6.196472 42 H 11.056265 5.194190 2.568072 4.799454 6.245794 43 H 11.341573 4.809063 3.515607 4.756481 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622013 2.243469 0.000000 39 H 8.335051 4.695110 2.459675 0.000000 40 H 6.548287 6.336507 4.959113 4.301788 0.000000 41 H 4.130408 4.790741 4.296397 4.958221 2.482533 42 H 2.486072 7.483297 8.843422 10.695977 8.924220 43 H 3.240739 6.969153 8.548207 10.602461 9.506675 41 42 43 41 H 0.000000 42 H 6.570513 0.000000 43 H 7.122616 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483384338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000017 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2392 2001. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3157 1114. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000102 -0.000000122 -0.000001156 2 9 0.000000170 0.000001558 0.000000074 3 9 0.000000344 0.000001411 0.000000916 4 8 -0.000000024 0.000000926 -0.000000626 5 1 0.000000030 0.000001284 -0.000001215 6 7 0.000000111 0.000002580 0.000000206 7 7 0.000000016 0.000001941 -0.000000605 8 7 0.000000153 0.000001620 -0.000000060 9 7 -0.000000102 -0.000000764 -0.000000064 10 7 -0.000000122 -0.000003878 0.000000646 11 6 0.000000199 0.000002628 -0.000000594 12 6 0.000000148 0.000002065 0.000000138 13 6 0.000000008 0.000000925 -0.000000179 14 6 0.000000043 0.000000924 -0.000000318 15 6 -0.000000032 0.000000726 0.000000189 16 6 0.000000013 0.000001088 -0.000000100 17 6 0.000000113 0.000001491 0.000000326 18 6 0.000000193 0.000001159 0.000000938 19 6 0.000000033 0.000001301 0.000001232 20 6 0.000000081 0.000001228 0.000000896 21 6 -0.000000006 0.000000175 0.000000079 22 6 -0.000000056 -0.000000250 -0.000000199 23 6 -0.000000097 -0.000000838 -0.000000989 24 6 -0.000000054 -0.000001032 -0.000000454 25 6 -0.000000134 -0.000001679 -0.000000143 26 6 -0.000000177 -0.000002023 -0.000000503 27 6 -0.000000155 -0.000002627 -0.000000406 28 6 -0.000000131 -0.000002782 0.000000311 29 6 -0.000000109 -0.000002524 0.000000687 30 6 -0.000000080 -0.000001845 0.000000453 31 6 -0.000000264 -0.000003328 0.000000790 32 1 0.000000121 0.000002908 -0.000000849 33 1 0.000000178 0.000001937 0.000000643 34 1 0.000000013 0.000001052 -0.000000531 35 1 0.000000216 0.000001187 0.000001212 36 1 0.000000065 0.000000076 0.000000411 37 1 -0.000000195 -0.000001065 -0.000001360 38 1 -0.000000219 -0.000002035 -0.000001061 39 1 -0.000000257 -0.000002973 -0.000000574 40 1 -0.000000050 -0.000002488 0.000001218 41 1 -0.000000007 -0.000001530 0.000000721 42 1 0.000000077 0.000000865 0.000000351 43 1 0.000000049 0.000000729 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003878 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000044 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 66 73 74 76 85 106 108 113 114 147 DE= -8.19D-12 DEPred=-3.97D-11 R= 2.06D-01 Trust test= 2.06D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00011 0.00117 0.00288 0.00334 0.00718 Eigenvalues --- 0.00895 0.01289 0.01410 0.01598 0.01717 Eigenvalues --- 0.01807 0.01848 0.01942 0.01994 0.02057 Eigenvalues --- 0.02090 0.02112 0.02132 0.02145 0.02176 Eigenvalues --- 0.02196 0.02205 0.02234 0.02286 0.02345 Eigenvalues --- 0.02522 0.02538 0.02581 0.02641 0.02739 Eigenvalues --- 0.03050 0.03507 0.04154 0.05270 0.05587 Eigenvalues --- 0.05752 0.05865 0.06644 0.06824 0.07543 Eigenvalues --- 0.07882 0.08172 0.09110 0.10763 0.12277 Eigenvalues --- 0.12951 0.13704 0.14307 0.14535 0.15652 Eigenvalues --- 0.15946 0.15952 0.16005 0.16018 0.16068 Eigenvalues --- 0.16115 0.17176 0.18591 0.20003 0.20660 Eigenvalues --- 0.21544 0.21987 0.22418 0.23052 0.23283 Eigenvalues --- 0.23736 0.23952 0.24269 0.24637 0.24891 Eigenvalues --- 0.25202 0.26047 0.26966 0.27442 0.28834 Eigenvalues --- 0.29876 0.30534 0.31329 0.32211 0.32895 Eigenvalues --- 0.33246 0.34135 0.34327 0.34510 0.34916 Eigenvalues --- 0.35051 0.35281 0.35303 0.35412 0.35434 Eigenvalues --- 0.35484 0.35569 0.35672 0.35822 0.35948 Eigenvalues --- 0.36177 0.37429 0.39230 0.40229 0.42184 Eigenvalues --- 0.42529 0.44809 0.45209 0.45954 0.46167 Eigenvalues --- 0.47230 0.47645 0.48699 0.49478 0.50918 Eigenvalues --- 0.51361 0.51493 0.51974 0.52782 0.54439 Eigenvalues --- 0.55378 0.55758 0.56859 0.59578 0.61168 Eigenvalues --- 0.64245 0.69608 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.56677682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88726 0.11274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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-0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.001932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636875 5.304899 7.292619 2 9 0 -1.112321 7.928947 3.839608 3 9 0 3.889903 9.619468 3.879521 4 8 0 3.111900 5.625455 4.902897 5 1 0 3.255978 5.387752 3.965294 6 7 0 5.261663 7.451505 0.951919 7 7 0 4.353238 6.048874 2.459978 8 7 0 4.952818 7.085671 3.083774 9 7 0 2.052640 7.543065 8.479016 10 7 0 -0.385697 9.409295 15.450024 11 6 0 4.561688 6.314299 1.182961 12 6 0 5.485912 7.911091 2.171154 13 6 0 4.938232 7.172782 4.535985 14 6 0 3.537407 6.927709 5.062588 15 6 0 2.418960 8.006995 4.925729 16 6 0 1.062356 7.512977 4.591943 17 6 0 0.117057 8.365578 4.152971 18 6 0 0.347519 9.796707 4.257175 19 6 0 1.635694 10.182263 4.203024 20 6 0 2.660496 9.346057 4.363883 21 6 0 3.072417 7.578967 6.295714 22 6 0 2.291749 6.919479 7.363190 23 6 0 1.000749 5.525870 8.868902 24 6 0 1.320349 6.766164 9.350000 25 6 0 0.952474 7.318228 10.667602 26 6 0 0.308964 6.531137 11.632085 27 6 0 -0.038550 7.064121 12.863013 28 6 0 0.260179 8.402495 13.146023 29 6 0 0.906658 9.198291 12.194190 30 6 0 1.248476 8.654643 10.964972 31 6 0 -0.097606 8.960166 14.422276 32 1 0 4.195800 5.665597 0.400367 33 1 0 6.012020 8.815998 2.438637 34 1 0 0.832086 6.462171 4.716994 35 1 0 -0.482294 10.433361 4.558877 36 1 0 3.700056 8.372162 6.689688 37 1 0 0.433083 4.739003 9.343514 38 1 0 0.080507 5.490867 11.427627 39 1 0 -0.535984 6.451604 13.606371 40 1 0 1.135932 10.233588 12.420341 41 1 0 1.748692 9.261450 10.219785 42 1 0 5.324483 8.148082 4.821110 43 1 0 5.582442 6.391168 4.947657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134880 0.000000 3 F 5.944820 5.280313 0.000000 4 O 2.826521 4.927546 4.195798 0.000000 5 H 3.701277 5.055246 4.279794 0.977938 0.000000 6 N 7.612586 7.013870 3.892639 4.854499 4.166806 7 N 5.593437 5.942255 3.870261 2.772734 1.976622 8 N 5.646326 6.169953 2.860616 2.971602 2.557200 9 N 2.567058 5.629386 5.370506 4.193791 5.144618 10 N 9.353082 11.726942 12.336996 11.738506 12.701718 11 C 6.848455 6.469873 4.318202 4.051459 3.210100 12 C 6.916410 6.805934 2.895568 4.280477 3.815598 13 C 4.689027 6.137256 2.741570 2.421638 2.518333 14 C 3.349414 4.911021 2.961328 1.379283 1.911734 15 C 3.676296 3.695362 2.420391 2.480407 2.912640 16 C 3.535439 2.338431 3.597203 2.803580 3.117892 17 C 4.640582 1.341720 3.985145 4.127923 4.330762 18 C 5.572495 2.407077 3.566865 5.045602 5.289916 19 C 5.773585 3.572267 2.345816 4.840817 5.066476 20 C 5.094728 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266484 2.399522 3.204057 22 C 1.743763 5.002235 4.688282 2.898307 3.849887 23 C 1.714104 5.961010 7.070974 4.494003 5.399121 24 C 2.543286 6.134685 6.683568 4.928244 5.885724 25 C 3.989037 7.159459 7.746111 6.384389 7.345326 26 C 4.700848 8.043421 9.080923 7.345657 8.292883 27 C 6.077105 9.128129 10.132407 8.680929 9.635016 28 C 6.764077 9.418990 10.026165 9.153873 10.116782 29 C 6.302153 8.688300 8.843691 8.413751 9.367724 30 C 4.985762 7.541274 7.623099 7.028305 7.981112 31 C 8.197647 10.681101 11.290907 10.584885 11.548037 32 H 7.360797 6.717684 5.275527 4.631331 3.697183 33 H 7.418278 7.314767 2.687953 4.966169 4.656106 34 H 2.936121 2.588814 4.474385 2.435612 2.755845 35 H 6.185899 2.680740 4.498895 6.012698 6.307551 36 H 3.745443 5.610559 3.080398 3.329106 4.065248 37 H 2.444488 6.546525 8.100849 5.261267 6.108589 38 H 4.422122 8.058853 9.409078 7.195802 8.110529 39 H 6.774933 9.894664 11.146096 9.473122 10.414468 40 H 7.129969 9.164878 8.994837 9.036110 9.973191 41 H 4.922916 7.118119 6.701634 6.583926 7.509734 42 H 5.271669 6.514891 2.260439 3.356464 3.553949 43 H 4.716601 6.957901 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142384 0.000000 10 N 15.681858 14.229941 13.668325 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414432 12 C 1.322135 2.198687 1.341038 7.191101 14.596192 13 C 3.609407 2.432116 1.454894 4.900127 12.347569 14 C 4.488320 2.865573 2.438041 3.775603 11.377515 15 C 4.917386 3.695347 3.265282 3.602121 10.981500 16 C 5.557673 4.185544 4.194384 4.011347 11.117140 17 C 6.127742 5.116500 5.115264 4.810164 11.356299 18 C 6.369733 5.772517 5.471322 5.080382 11.223527 19 C 5.583402 5.244822 4.673855 5.042154 11.453319 20 C 4.690084 4.166730 3.464500 4.533717 11.497210 21 C 5.776261 4.323721 3.754439 2.409988 9.955402 22 C 7.085748 5.389729 5.042054 1.300423 8.874953 23 C 9.194676 7.251690 7.177711 2.308151 7.766235 24 C 9.302226 7.562097 7.250000 1.377838 6.863456 25 C 10.629269 8.974494 8.577370 2.459842 5.388397 26 C 11.808566 10.035749 9.744050 3.742492 4.831460 27 C 13.042870 11.337621 10.979423 4.880767 3.508986 28 C 13.214212 11.682646 11.180507 5.072720 2.596002 29 C 12.182200 10.795954 10.189910 4.225585 3.509296 30 C 10.854236 9.421491 8.848565 2.839412 4.832775 31 C 14.575607 13.091303 12.553173 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170886 33 H 2.152953 3.226296 2.128883 7.333705 14.511340 34 H 5.897094 4.202790 4.476225 4.100109 11.196717 35 H 7.409093 6.856491 6.551595 5.490645 10.939613 36 H 6.017327 4.869780 4.028286 2.569645 9.721754 37 H 10.054437 8.029099 8.069647 3.351580 7.731204 38 H 11.850272 9.949188 9.792993 4.098187 5.634812 39 H 13.955202 12.178208 11.885034 5.846540 3.488493 40 H 12.501453 11.272609 10.566432 4.859352 3.489097 41 H 10.075227 8.793117 8.119303 2.464854 5.650919 42 H 3.931895 3.305288 2.070069 4.944824 12.131391 43 H 4.146460 2.795827 2.086341 5.124146 12.451004 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633013 4.123478 2.682264 1.560292 0.000000 16 C 5.030240 5.058316 3.891179 2.586489 1.481837 17 C 5.725684 5.740972 4.981284 3.820166 2.454485 18 C 6.271936 5.857484 5.295031 4.365229 2.817961 19 C 5.713438 4.910285 4.480468 3.866198 2.422313 20 C 4.787938 3.853591 3.152907 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611664 6.176019 3.880866 2.616200 2.672095 23 C 8.507385 8.406295 6.081962 4.784121 4.869900 24 C 8.798351 8.378461 6.035657 4.829425 4.724488 25 C 10.197682 9.648481 7.314653 6.184705 5.966079 26 C 11.283478 10.872639 8.496850 7.330649 7.183694 27 C 12.575692 12.064530 9.701524 8.582116 8.362347 28 C 12.883260 12.165423 9.875684 8.846307 8.508231 29 C 11.955076 11.094490 8.888441 7.933230 7.519095 30 C 10.589727 9.789789 7.559239 6.561985 6.185624 31 C 14.282475 13.504304 11.238023 10.244412 9.870464 32 H 1.080344 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872638 4.071174 4.444119 34 H 5.140154 5.498978 4.171110 2.766753 2.224459 35 H 7.335206 6.905256 6.325662 5.357361 3.799883 36 H 5.941486 4.880474 2.758628 2.181824 2.210454 37 H 9.280170 9.329307 7.023673 5.723075 5.842971 38 H 11.212146 10.989003 8.597736 7.384335 7.353500 39 H 13.429305 13.006058 10.618806 9.477100 9.300779 40 H 12.384480 11.373748 9.273030 8.416201 7.922947 41 H 9.912761 8.976121 6.844069 5.936542 5.481783 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734201 4.061906 3.636025 2.650332 22 C 3.089249 4.138357 4.658948 4.589425 3.875577 23 C 4.716436 5.575380 6.319397 6.622354 6.135453 24 C 4.823214 5.569125 6.005618 6.185510 5.771759 25 C 6.079772 6.650962 6.899449 7.103538 6.838590 26 C 7.148091 7.703191 8.065651 8.383429 8.141268 27 C 8.356079 8.808112 9.037506 9.355282 9.204743 28 C 8.637535 8.994267 8.997948 9.221543 9.153023 29 C 7.788369 8.122690 7.979157 8.084456 8.025678 30 C 6.477155 6.911370 6.863714 6.943163 6.785738 31 C 10.003765 10.288744 10.209173 10.437000 10.436825 32 H 5.549828 6.165069 6.837419 6.435419 5.622490 33 H 5.552816 6.155681 6.029548 4.912431 3.901313 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390087 4.380177 3.704262 2.727367 37 H 5.537900 6.339847 7.173460 7.582875 7.140241 38 H 7.195800 7.822144 8.368210 8.753439 8.450759 39 H 9.216351 9.667293 9.968839 10.346833 10.198968 40 H 8.288000 8.536801 8.212778 8.232660 8.247334 41 H 5.933027 6.345948 6.148373 6.087863 5.927068 42 H 4.315275 5.254617 5.273154 4.257592 2.956522 43 H 4.670778 5.865173 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020647 2.507199 1.401372 27 C 7.285094 5.974886 4.404462 3.778445 2.422091 28 C 7.450745 6.306169 5.207416 4.267474 2.792396 29 C 6.488816 5.518154 4.955107 3.765077 2.422233 30 C 5.126968 4.131833 3.774136 2.485891 1.400732 31 C 8.831634 7.726844 6.621235 5.705456 4.230391 32 H 6.299055 7.326563 9.052290 9.464427 10.893414 33 H 5.004854 6.456657 8.791251 8.601194 9.775387 34 H 2.959505 3.056485 4.259513 4.668571 6.013075 35 H 4.878538 5.282694 6.697701 6.297039 7.005650 36 H 1.085497 2.132421 4.487384 3.914012 4.948109 37 H 4.931588 3.482929 1.080121 2.212841 2.945400 38 H 6.296683 4.842538 2.719402 2.734982 2.162687 39 H 8.230262 6.869665 5.065782 4.654204 3.406304 40 H 6.950398 6.155810 5.898610 4.635087 3.406622 41 H 4.470047 3.733614 4.042136 2.677024 2.147235 42 H 2.751391 4.143562 6.477290 6.201099 7.347421 43 H 3.086803 4.116135 6.092357 6.138948 7.417130 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916716 13.236431 13.617322 12.743337 11.368025 33 H 11.057347 12.179741 12.161529 11.017336 9.768100 34 H 6.935193 8.214498 8.668360 7.962436 6.634572 35 H 8.116878 8.972589 8.855211 7.858282 6.870040 36 H 6.270260 7.334718 7.315595 6.227769 4.936405 37 H 2.909418 4.244466 5.283006 5.313745 4.315812 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611580 9.726731 9.747619 8.659240 7.390364 43 H 8.515324 9.731458 9.979235 9.069462 7.753365 31 32 33 34 35 31 C 0.000000 32 H 15.030018 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064632 5.530132 6.128876 0.000000 35 H 9.980227 7.868249 7.020499 4.186041 0.000000 36 H 8.634865 6.864897 4.859383 3.970496 5.126495 37 H 6.625231 9.746613 9.768508 4.953100 7.493755 38 H 4.586468 11.771433 11.271260 6.822090 8.480844 39 H 2.674091 14.050129 13.159978 8.994040 9.885060 40 H 2.674128 13.217757 11.199116 8.582392 8.028771 41 H 4.600057 10.739621 8.883730 6.241541 6.196494 42 H 11.056262 5.194191 2.568072 4.799454 6.245793 43 H 11.341565 4.809061 3.515610 4.756482 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622014 2.243466 0.000000 39 H 8.335051 4.695109 2.459675 0.000000 40 H 6.548283 6.336508 4.959113 4.301787 0.000000 41 H 4.130404 4.790742 4.296397 4.958221 2.482534 42 H 2.486073 7.483298 8.843424 10.695977 8.924215 43 H 3.240739 6.969153 8.548207 10.602458 9.506663 41 42 43 41 H 0.000000 42 H 6.570507 0.000000 43 H 7.122604 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481427834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2290 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2229 2137. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000116 -0.000000178 -0.000001078 2 9 0.000000056 0.000001540 0.000000056 3 9 0.000000083 0.000001317 0.000001011 4 8 0.000000018 0.000000872 -0.000000878 5 1 0.000000007 0.000001334 -0.000000939 6 7 0.000000200 0.000002675 -0.000000049 7 7 0.000000010 0.000001969 -0.000000623 8 7 0.000000144 0.000001599 -0.000000163 9 7 -0.000000072 -0.000000684 0.000000029 10 7 -0.000000201 -0.000003781 0.000000788 11 6 0.000000162 0.000002666 -0.000000448 12 6 0.000000143 0.000001958 0.000000164 13 6 0.000000013 0.000000994 -0.000000097 14 6 0.000000012 0.000000770 -0.000000309 15 6 0.000000080 0.000001036 0.000000185 16 6 0.000000124 0.000001099 -0.000000047 17 6 0.000000091 0.000001258 0.000000342 18 6 0.000000140 0.000001363 0.000000891 19 6 0.000000353 0.000001261 0.000001207 20 6 0.000000124 0.000001123 0.000000832 21 6 0.000000005 0.000000246 0.000000013 22 6 -0.000000038 -0.000000251 -0.000000320 23 6 -0.000000102 -0.000000889 -0.000001002 24 6 -0.000000111 -0.000001063 -0.000000383 25 6 -0.000000116 -0.000001647 -0.000000188 26 6 -0.000000163 -0.000002132 -0.000000537 27 6 -0.000000201 -0.000002577 -0.000000251 28 6 -0.000000155 -0.000002755 0.000000360 29 6 -0.000000148 -0.000002411 0.000000750 30 6 -0.000000088 -0.000001885 0.000000465 31 6 -0.000000129 -0.000003525 0.000000445 32 1 0.000000093 0.000002942 -0.000000818 33 1 0.000000195 0.000001889 0.000000681 34 1 0.000000011 0.000001082 -0.000000560 35 1 0.000000138 0.000001201 0.000001256 36 1 0.000000034 0.000000025 0.000000410 37 1 -0.000000176 -0.000001060 -0.000001395 38 1 -0.000000180 -0.000001987 -0.000000995 39 1 -0.000000213 -0.000002986 -0.000000601 40 1 -0.000000087 -0.000002513 0.000001172 41 1 -0.000000035 -0.000001496 0.000000728 42 1 0.000000082 0.000000836 0.000000351 43 1 0.000000015 0.000000761 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003781 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000047 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 66 73 74 76 85 106 108 113 114 148 DE= 1.09D-11 DEPred=-3.00D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00017 0.00088 0.00168 0.00319 0.00733 Eigenvalues --- 0.00913 0.01195 0.01453 0.01592 0.01719 Eigenvalues --- 0.01805 0.01851 0.01940 0.01994 0.02059 Eigenvalues --- 0.02089 0.02107 0.02144 0.02157 0.02174 Eigenvalues --- 0.02196 0.02206 0.02235 0.02280 0.02347 Eigenvalues --- 0.02522 0.02530 0.02578 0.02723 0.02790 Eigenvalues --- 0.02992 0.03488 0.04190 0.05176 0.05570 Eigenvalues --- 0.05788 0.05841 0.06635 0.06827 0.07563 Eigenvalues --- 0.07850 0.08101 0.09132 0.10611 0.12393 Eigenvalues --- 0.12839 0.13700 0.14422 0.14679 0.15566 Eigenvalues --- 0.15946 0.15954 0.16004 0.16016 0.16035 Eigenvalues --- 0.16110 0.17240 0.18631 0.20026 0.20611 Eigenvalues --- 0.21656 0.21943 0.22562 0.22942 0.23379 Eigenvalues --- 0.23950 0.24126 0.24568 0.24752 0.25047 Eigenvalues --- 0.25787 0.26175 0.27307 0.27980 0.28674 Eigenvalues --- 0.29892 0.30342 0.31419 0.32302 0.32948 Eigenvalues --- 0.33168 0.34219 0.34415 0.34670 0.34962 Eigenvalues --- 0.34990 0.35292 0.35344 0.35417 0.35467 Eigenvalues --- 0.35500 0.35555 0.35720 0.35888 0.35981 Eigenvalues --- 0.36180 0.37659 0.40152 0.40531 0.42086 Eigenvalues --- 0.42613 0.44113 0.45064 0.45945 0.46152 Eigenvalues --- 0.47207 0.47327 0.48724 0.49458 0.50429 Eigenvalues --- 0.51285 0.51445 0.52108 0.52481 0.54319 Eigenvalues --- 0.55624 0.55830 0.57410 0.59719 0.63023 Eigenvalues --- 0.64063 0.71146 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.22108138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30558 0.69442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 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0.00000 0.00000 0.00568 D92 -3.12918 0.00000 0.00000 0.00000 0.00000 -3.12918 D93 3.13595 -0.00000 -0.00000 -0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D95 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13837 0.00000 -0.00000 0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 -0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13205 0.00000 -0.00000 -0.00000 -0.00000 3.13205 D100 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 -0.00000 -0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.190862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636890 5.304888 7.292625 2 9 0 -1.112318 7.928951 3.839622 3 9 0 3.889911 9.619465 3.879533 4 8 0 3.111901 5.625451 4.902895 5 1 0 3.255972 5.387751 3.965289 6 7 0 5.261654 7.451516 0.951915 7 7 0 4.353220 6.048885 2.459969 8 7 0 4.952814 7.085671 3.083769 9 7 0 2.052645 7.543059 8.479017 10 7 0 -0.385718 9.409311 15.450009 11 6 0 4.561668 6.314316 1.182952 12 6 0 5.485913 7.911091 2.171152 13 6 0 4.938234 7.172774 4.535980 14 6 0 3.537411 6.927703 5.062588 15 6 0 2.418966 8.006992 4.925735 16 6 0 1.062360 7.512977 4.591953 17 6 0 0.117062 8.365580 4.152981 18 6 0 0.347526 9.796708 4.257185 19 6 0 1.635701 10.182263 4.203033 20 6 0 2.660503 9.346055 4.363891 21 6 0 3.072426 7.578959 6.295717 22 6 0 2.291759 6.919471 7.363194 23 6 0 1.000761 5.525861 8.868907 24 6 0 1.320355 6.766159 9.350002 25 6 0 0.952475 7.318226 10.667601 26 6 0 0.308970 6.531135 11.632088 27 6 0 -0.038550 7.064124 12.863012 28 6 0 0.260169 8.402501 13.146016 29 6 0 0.906644 9.198297 12.194180 30 6 0 1.248467 8.654644 10.964965 31 6 0 -0.097622 8.960177 14.422265 32 1 0 4.195769 5.665623 0.400356 33 1 0 6.012033 8.815990 2.438639 34 1 0 0.832088 6.462172 4.717005 35 1 0 -0.482286 10.433363 4.558886 36 1 0 3.700068 8.372152 6.689691 37 1 0 0.433097 4.738994 9.343519 38 1 0 0.080521 5.490862 11.427636 39 1 0 -0.535980 6.451606 13.606373 40 1 0 1.135909 10.233596 12.420324 41 1 0 1.748679 9.261452 10.219775 42 1 0 5.324490 8.148071 4.821109 43 1 0 5.582443 6.391155 4.947645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944819 5.280315 0.000000 4 O 2.826522 4.927544 4.195798 0.000000 5 H 3.701278 5.055240 4.279794 0.977938 0.000000 6 N 7.612590 7.013866 3.892639 4.854503 4.166811 7 N 5.593438 5.942239 3.870254 2.772735 1.976624 8 N 5.646328 6.169948 2.860615 2.971603 2.557203 9 N 2.567059 5.629378 5.370499 4.193792 5.144617 10 N 9.353082 11.726914 12.336980 11.738507 12.701718 11 C 6.848458 6.469858 4.318196 4.051461 3.210104 12 C 6.916413 6.805936 2.895572 4.280480 3.815602 13 C 4.689026 6.137255 2.741569 2.421638 2.518333 14 C 3.349414 4.911021 2.961327 1.379283 1.911733 15 C 3.676300 3.695362 2.420390 2.480407 2.912638 16 C 3.535446 2.338431 3.597204 2.803580 3.117889 17 C 4.640590 1.341720 3.985147 4.127922 4.330756 18 C 5.572504 2.407077 3.566865 5.045602 5.289911 19 C 5.773593 3.572268 2.345816 4.840817 5.066473 20 C 5.094732 4.064138 1.349371 3.786447 4.022640 21 C 2.868098 4.864872 3.266480 2.399522 3.204056 22 C 1.743763 5.002234 4.688278 2.898308 3.849886 23 C 1.714104 5.961011 7.070971 4.494005 5.399121 24 C 2.543286 6.134678 6.683562 4.928246 5.885724 25 C 3.989037 7.159446 7.746102 6.384390 7.345326 26 C 4.700850 8.043412 9.080915 7.345660 8.292885 27 C 6.077106 9.128115 10.132397 8.680932 9.635018 28 C 6.764077 9.418967 10.026152 9.153874 10.116782 29 C 6.302153 8.688273 8.843676 8.413752 9.367723 30 C 4.985761 7.541250 7.623086 7.028306 7.981110 31 C 8.197648 10.681076 11.290893 10.584887 11.548037 32 H 7.360799 6.717662 5.275518 4.631332 3.697186 33 H 7.418281 7.314778 2.687964 4.966172 4.656110 34 H 2.936126 2.588814 4.474387 2.435612 2.755843 35 H 6.185911 2.680739 4.498895 6.012698 6.307546 36 H 3.745443 5.610560 3.080393 3.329106 4.065247 37 H 2.444488 6.546528 8.100846 5.261268 6.108589 38 H 4.422124 8.058852 9.409074 7.195805 8.110532 39 H 6.774935 9.894653 11.146087 9.473125 10.414470 40 H 7.129968 9.164845 8.994820 9.036110 9.973189 41 H 4.922915 7.118091 6.701620 6.583926 7.509732 42 H 5.271667 6.514893 2.260439 3.356464 3.553950 43 H 4.716598 6.957899 3.798357 2.586867 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614692 6.142385 0.000000 10 N 15.681853 14.229938 13.668326 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812654 15.414426 12 C 1.322135 2.198687 1.341038 7.191102 14.596191 13 C 3.609407 2.432117 1.454894 4.900130 12.347574 14 C 4.488321 2.865570 2.438041 3.775604 11.377515 15 C 4.917385 3.695339 3.265281 3.602116 10.981489 16 C 5.557673 4.185533 4.194383 4.011339 11.117122 17 C 6.127738 5.116484 5.115260 4.810157 11.356276 18 C 6.369724 5.772499 5.471316 5.080377 11.223504 19 C 5.583394 5.244807 4.673850 5.042150 11.453299 20 C 4.690080 4.166718 3.464497 4.533712 11.497194 21 C 5.776261 4.323717 3.754438 2.409988 9.955401 22 C 7.085749 5.389727 5.042055 1.300423 8.874952 23 C 9.194679 7.251691 7.177712 2.308151 7.766236 24 C 9.302226 7.562097 7.250002 1.377838 6.863456 25 C 10.629269 8.974493 8.577372 2.459842 5.388397 26 C 11.808567 10.035750 9.744052 3.742492 4.831461 27 C 13.042871 11.337621 10.979425 4.880767 3.508986 28 C 13.214209 11.682644 11.180509 5.072719 2.596002 29 C 12.182195 10.795950 10.189910 4.225584 3.509295 30 C 10.854232 9.421488 8.848566 2.839411 4.832774 31 C 14.575604 13.091300 12.553174 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566359 16.170878 33 H 2.152953 3.226296 2.128882 7.333709 14.511341 34 H 5.897098 4.202784 4.476226 4.100099 11.196699 35 H 7.409083 6.856473 6.551590 5.490643 10.939587 36 H 6.017325 4.869777 4.028285 2.569647 9.721755 37 H 10.054440 8.029100 8.069648 3.351580 7.731206 38 H 11.850275 9.949191 9.792996 4.098187 5.634812 39 H 13.955203 12.178210 11.885037 5.846540 3.488494 40 H 12.501446 11.272603 10.566431 4.859351 3.489095 41 H 10.075221 8.793111 8.119303 2.464853 5.650918 42 H 3.931895 3.305288 2.070069 4.944826 12.131394 43 H 4.146460 2.795831 2.086341 5.124153 12.451018 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633007 4.123481 2.682264 1.560293 0.000000 16 C 5.030232 5.058320 3.891179 2.586488 1.481837 17 C 5.725669 5.740974 4.981283 3.820165 2.454485 18 C 6.271918 5.857483 5.295031 4.365229 2.817961 19 C 5.713422 4.910285 4.480469 3.866199 2.422314 20 C 4.787927 3.853592 3.152907 2.665627 1.472106 21 C 5.473347 4.790332 2.596710 1.470019 1.577046 22 C 6.611663 6.176021 3.880867 2.616200 2.672094 23 C 8.507386 8.406298 6.081963 4.784122 4.869899 24 C 8.798350 8.378463 6.035660 4.829426 4.724484 25 C 10.197680 9.648482 7.314657 6.184705 5.966072 26 C 11.283478 10.872641 8.496854 7.330650 7.183690 27 C 12.575691 12.064532 9.701528 8.582117 8.362341 28 C 12.883256 12.165423 9.875689 8.846307 8.508222 29 C 11.955069 11.094490 8.888447 7.933230 7.519083 30 C 10.589722 9.789789 7.559243 6.561985 6.185613 31 C 14.282470 13.504304 11.238028 10.244412 9.870453 32 H 1.080343 3.137247 4.463871 4.874698 5.396118 33 H 3.152567 1.080367 2.872637 4.071178 4.444126 34 H 5.140152 5.498984 4.171110 2.766753 2.224459 35 H 7.335186 6.905255 6.325662 5.357362 3.799884 36 H 5.941482 4.880473 2.758629 2.181824 2.210454 37 H 9.280172 9.329310 7.023673 5.723075 5.842971 38 H 11.212149 10.989007 8.597739 7.384337 7.353499 39 H 13.429306 13.006060 10.618810 9.477102 9.300775 40 H 12.384471 11.373747 9.273036 8.416201 7.922933 41 H 9.912753 8.976120 6.844074 5.936541 5.481770 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901384 3.166771 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734202 4.061909 3.636028 2.650332 22 C 3.089247 4.138357 4.658951 4.589427 3.875577 23 C 4.716435 5.575382 6.319401 6.622357 6.135453 24 C 4.823208 5.569119 6.005615 6.185508 5.771755 25 C 6.079762 6.650950 6.899440 7.103531 6.838582 26 C 7.148084 7.703184 8.065646 8.383424 8.141262 27 C 8.356069 8.808101 9.037496 9.355274 9.204735 28 C 8.637520 8.994249 8.997931 9.221528 9.153010 29 C 7.788350 8.122668 7.979135 8.084438 8.025663 30 C 6.477138 6.911350 6.863695 6.943147 6.785725 31 C 10.003748 10.288723 10.209152 10.436982 10.436811 32 H 5.549816 6.165048 6.837394 6.435397 5.622475 33 H 5.552826 6.155691 6.029557 4.912440 3.901323 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380181 3.704265 2.727366 37 H 5.537901 6.339850 7.173465 7.582878 7.140241 38 H 7.195799 7.822144 8.368212 8.753440 8.450757 39 H 9.216343 9.667284 9.968832 10.346826 10.198961 40 H 8.287978 8.536773 8.212750 8.232636 8.247316 41 H 5.933007 6.345923 6.148350 6.087843 5.927052 42 H 4.315276 5.254618 5.273157 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020649 2.507200 1.401372 27 C 7.285093 5.974886 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792396 29 C 6.488815 5.518154 4.955107 3.765077 2.422233 30 C 5.126967 4.131832 3.774136 2.485890 1.400732 31 C 8.831633 7.726843 6.621235 5.705456 4.230391 32 H 6.299051 7.326561 9.052290 9.464425 10.893409 33 H 5.004857 6.456661 8.791254 8.601197 9.775390 34 H 2.959503 3.056481 4.259509 4.668562 6.013062 35 H 4.878543 5.282698 6.697707 6.297039 7.005642 36 H 1.085497 2.132422 4.487383 3.914013 4.948110 37 H 4.931588 3.482929 1.080121 2.212841 2.945401 38 H 6.296684 4.842539 2.719404 2.734983 2.162687 39 H 8.230262 6.869665 5.065784 4.654205 3.406304 40 H 6.950396 6.155809 5.898610 4.635086 3.406622 41 H 4.470046 3.733613 4.042136 2.677023 2.147235 42 H 2.751391 4.143562 6.477290 6.201100 7.347423 43 H 3.086804 4.116138 6.092359 6.138954 7.417139 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916715 13.236429 13.617315 12.743328 11.368016 33 H 11.057350 12.179744 12.161531 11.017338 9.768103 34 H 6.935184 8.214487 8.668344 7.962417 6.634554 35 H 8.116874 8.972579 8.855192 7.858258 6.870021 36 H 6.270261 7.334718 7.315597 6.227771 4.936407 37 H 2.909420 4.244468 5.283007 5.313746 4.315812 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611582 9.726734 9.747623 8.659244 7.390368 43 H 8.515332 9.731468 9.979248 9.069477 7.753377 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064614 5.530126 6.128886 0.000000 35 H 9.980204 7.868222 7.020508 4.186041 0.000000 36 H 8.634867 6.864893 4.859385 3.970494 5.126501 37 H 6.625233 9.746615 9.768511 4.953098 7.493763 38 H 4.586467 11.771436 11.271263 6.822086 8.480848 39 H 2.674091 14.050128 13.159980 8.994031 9.885054 40 H 2.674128 13.217744 11.199118 8.582370 8.028740 41 H 4.600057 10.739609 8.883732 6.241521 6.196470 42 H 11.056266 5.194190 2.568073 4.799455 6.245796 43 H 11.341580 4.809064 3.515606 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622014 2.243470 0.000000 39 H 8.335052 4.695112 2.459675 0.000000 40 H 6.548286 6.336508 4.959113 4.301787 0.000000 41 H 4.130407 4.790742 4.296397 4.958220 2.482533 42 H 2.486073 7.483297 8.843425 10.695979 8.924220 43 H 3.240741 6.969154 8.548213 10.602468 9.506679 41 42 43 41 H 0.000000 42 H 6.570512 0.000000 43 H 7.122618 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2485718940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000012 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1266 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3229 240. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000101 -0.000000145 -0.000001105 2 9 0.000000188 0.000001578 0.000000064 3 9 0.000000185 0.000001302 0.000000950 4 8 -0.000000051 0.000000866 -0.000000796 5 1 0.000000016 0.000001304 -0.000001063 6 7 0.000000172 0.000002598 0.000000142 7 7 0.000000114 0.000001919 -0.000000696 8 7 0.000000065 0.000001683 -0.000000056 9 7 0.000000005 -0.000000787 -0.000000040 10 7 -0.000000158 -0.000003926 0.000000759 11 6 0.000000134 0.000002496 -0.000000525 12 6 0.000000099 0.000002153 0.000000151 13 6 0.000000075 0.000000967 -0.000000141 14 6 -0.000000035 0.000000910 -0.000000277 15 6 0.000000105 0.000000816 0.000000250 16 6 0.000000082 0.000001132 -0.000000086 17 6 -0.000000043 0.000001281 0.000000269 18 6 0.000000228 0.000001352 0.000000949 19 6 0.000000158 0.000001153 0.000001199 20 6 0.000000176 0.000001284 0.000000848 21 6 0.000000015 0.000000280 0.000000014 22 6 -0.000000049 -0.000000159 -0.000000307 23 6 -0.000000157 -0.000000815 -0.000000972 24 6 -0.000000132 -0.000001100 -0.000000379 25 6 -0.000000142 -0.000001724 -0.000000158 26 6 -0.000000166 -0.000002062 -0.000000566 27 6 -0.000000190 -0.000002759 -0.000000376 28 6 -0.000000152 -0.000002853 0.000000318 29 6 -0.000000023 -0.000002391 0.000000597 30 6 -0.000000088 -0.000001815 0.000000473 31 6 -0.000000204 -0.000003207 0.000000694 32 1 0.000000146 0.000002897 -0.000000834 33 1 0.000000163 0.000001947 0.000000678 34 1 0.000000019 0.000001041 -0.000000559 35 1 0.000000171 0.000001193 0.000001249 36 1 0.000000040 0.000000024 0.000000419 37 1 -0.000000194 -0.000001052 -0.000001341 38 1 -0.000000232 -0.000002010 -0.000001051 39 1 -0.000000259 -0.000002979 -0.000000583 40 1 -0.000000041 -0.000002490 0.000001222 41 1 -0.000000027 -0.000001529 0.000000770 42 1 0.000000072 0.000000856 0.000000350 43 1 0.000000013 0.000000772 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003926 RMS 0.000001117 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 0.000000052 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 66 73 74 76 85 106 108 113 114 149 DE= -8.64D-12 DEPred=-1.19D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00023 0.00138 0.00332 0.00416 0.00727 Eigenvalues --- 0.00906 0.01199 0.01527 0.01606 0.01728 Eigenvalues --- 0.01811 0.01872 0.01933 0.01999 0.02065 Eigenvalues --- 0.02093 0.02111 0.02145 0.02156 0.02175 Eigenvalues --- 0.02196 0.02206 0.02234 0.02275 0.02353 Eigenvalues --- 0.02499 0.02538 0.02573 0.02701 0.02825 Eigenvalues --- 0.03114 0.03505 0.04270 0.05170 0.05614 Eigenvalues --- 0.05674 0.05894 0.06637 0.06839 0.07557 Eigenvalues --- 0.07916 0.08106 0.09118 0.10401 0.12181 Eigenvalues --- 0.13053 0.13656 0.14427 0.14789 0.15714 Eigenvalues --- 0.15944 0.15983 0.15997 0.16026 0.16041 Eigenvalues --- 0.16102 0.17330 0.18610 0.20080 0.20666 Eigenvalues --- 0.21570 0.22001 0.22631 0.23019 0.23465 Eigenvalues --- 0.23944 0.24177 0.24613 0.24709 0.25060 Eigenvalues --- 0.25785 0.26318 0.26947 0.27746 0.28715 Eigenvalues --- 0.29873 0.30381 0.31351 0.32247 0.32844 Eigenvalues --- 0.33147 0.34194 0.34441 0.34674 0.34920 Eigenvalues --- 0.35024 0.35297 0.35344 0.35419 0.35477 Eigenvalues --- 0.35485 0.35552 0.35709 0.35865 0.35961 Eigenvalues --- 0.36184 0.37387 0.40241 0.40418 0.42292 Eigenvalues --- 0.42703 0.44035 0.45430 0.45949 0.46181 Eigenvalues --- 0.47082 0.47489 0.48642 0.49836 0.50230 Eigenvalues --- 0.51253 0.51428 0.52010 0.52451 0.54164 Eigenvalues --- 0.55476 0.55822 0.57204 0.59679 0.62400 Eigenvalues --- 0.64139 0.70176 1.30063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.44802940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83562 0.16438 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 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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-0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.149442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636856 5.304911 7.292609 2 9 0 -1.112328 7.928946 3.839599 3 9 0 3.889893 9.619468 3.879501 4 8 0 3.111899 5.625461 4.902900 5 1 0 3.255985 5.387752 3.965299 6 7 0 5.261678 7.451490 0.951924 7 7 0 4.353257 6.048862 2.459988 8 7 0 4.952823 7.085670 3.083779 9 7 0 2.052635 7.543071 8.479015 10 7 0 -0.385674 9.409278 15.450040 11 6 0 4.561713 6.314279 1.182970 12 6 0 5.485915 7.911088 2.171156 13 6 0 4.938228 7.172792 4.535989 14 6 0 3.537402 6.927716 5.062587 15 6 0 2.418955 8.006998 4.925721 16 6 0 1.062351 7.512979 4.591934 17 6 0 0.117050 8.365578 4.152963 18 6 0 0.347510 9.796707 4.257170 19 6 0 1.635684 10.182263 4.203015 20 6 0 2.660489 9.346059 4.363871 21 6 0 3.072406 7.578977 6.295711 22 6 0 2.291739 6.919488 7.363186 23 6 0 1.000733 5.525879 8.868894 24 6 0 1.320341 6.766170 9.349997 25 6 0 0.952473 7.318229 10.667603 26 6 0 0.308961 6.531138 11.632083 27 6 0 -0.038547 7.064117 12.863015 28 6 0 0.260190 8.402488 13.146031 29 6 0 0.906671 9.198286 12.194200 30 6 0 1.248483 8.654641 10.964979 31 6 0 -0.097587 8.960155 14.422288 32 1 0 4.195836 5.665567 0.400380 33 1 0 6.012012 8.816002 2.438636 34 1 0 0.832084 6.462172 4.716982 35 1 0 -0.482302 10.433360 4.558876 36 1 0 3.700043 8.372173 6.689685 37 1 0 0.433063 4.739014 9.343504 38 1 0 0.080497 5.490869 11.427621 39 1 0 -0.535982 6.451599 13.606371 40 1 0 1.135952 10.233580 12.420355 41 1 0 1.748700 9.261450 10.219793 42 1 0 5.324473 8.148095 4.821110 43 1 0 5.582440 6.391183 4.947670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134866 0.000000 3 F 5.944820 5.280310 0.000000 4 O 2.826520 4.927549 4.195797 0.000000 5 H 3.701275 5.055257 4.279793 0.977938 0.000000 6 N 7.612584 7.013885 3.892638 4.854497 4.166803 7 N 5.593436 5.942278 3.870265 2.772734 1.976622 8 N 5.646326 6.169962 2.860616 2.971601 2.557198 9 N 2.567058 5.629393 5.370519 4.193790 5.144617 10 N 9.353081 11.726966 12.337018 11.738503 12.701718 11 C 6.848453 6.469897 4.318205 4.051457 3.210098 12 C 6.916408 6.805940 2.895564 4.280475 3.815595 13 C 4.689029 6.137260 2.741571 2.421639 2.518332 14 C 3.349414 4.911023 2.961329 1.379283 1.911734 15 C 3.676291 3.695363 2.420392 2.480406 2.912642 16 C 3.535430 2.338431 3.597201 2.803582 3.117899 17 C 4.640568 1.341720 3.985144 4.127926 4.330772 18 C 5.572480 2.407078 3.566865 5.045603 5.289925 19 C 5.773574 3.572265 2.345817 4.840815 5.066480 20 C 5.094724 4.064138 1.349371 3.786446 4.022645 21 C 2.868098 4.864870 3.266490 2.399522 3.204058 22 C 1.743764 5.002233 4.688288 2.898306 3.849886 23 C 1.714104 5.961003 7.070980 4.494002 5.399119 24 C 2.543286 6.134689 6.683579 4.928242 5.885723 25 C 3.989036 7.159470 7.746126 6.384386 7.345325 26 C 4.700848 8.043428 9.080936 7.345653 8.292881 27 C 6.077104 9.128141 10.132422 8.680926 9.635014 28 C 6.764076 9.419008 10.026183 9.153870 10.116781 29 C 6.302153 8.688322 8.843711 8.413749 9.367725 30 C 4.985762 7.541292 7.623118 7.028304 7.981112 31 C 8.197647 10.681122 11.290927 10.584883 11.548036 32 H 7.360794 6.717717 5.275531 4.631330 3.697181 33 H 7.418276 7.314765 2.687943 4.966167 4.656102 34 H 2.936114 2.588815 4.474382 2.435613 2.755849 35 H 6.185880 2.680743 4.498896 6.012698 6.307558 36 H 3.745445 5.610557 3.080409 3.329106 4.065248 37 H 2.444488 6.546515 8.100854 5.261265 6.108587 38 H 4.422121 8.058854 9.409088 7.195798 8.110525 39 H 6.774932 9.894673 11.146110 9.473118 10.414465 40 H 7.129969 9.164904 8.994860 9.036109 9.973193 41 H 4.922917 7.118140 6.701655 6.583926 7.509737 42 H 5.271672 6.514890 2.260439 3.356465 3.553948 43 H 4.716605 6.957905 3.798358 2.586872 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614696 6.142383 0.000000 10 N 15.681865 14.229944 13.668325 7.617300 0.000000 11 C 1.355206 1.320861 2.088322 7.812661 15.414439 12 C 1.322135 2.198687 1.341038 7.191101 14.596194 13 C 3.609407 2.432116 1.454894 4.900123 12.347563 14 C 4.488320 2.865575 2.438041 3.775603 11.377516 15 C 4.917390 3.695357 3.265284 3.602127 10.981513 16 C 5.557680 4.185558 4.194389 4.011355 11.117157 17 C 6.127757 5.116522 5.115273 4.810170 11.356319 18 C 6.369752 5.772540 5.471332 5.080385 11.223547 19 C 5.583417 5.244840 4.673861 5.042159 11.453339 20 C 4.690092 4.166742 3.464504 4.533725 11.497228 21 C 5.776263 4.323725 3.754440 2.409988 9.955404 22 C 7.085749 5.389731 5.042054 1.300423 8.874953 23 C 9.194675 7.251690 7.177710 2.308152 7.766234 24 C 9.302227 7.562098 7.249999 1.377838 6.863456 25 C 10.629272 8.974495 8.577369 2.459843 5.388397 26 C 11.808567 10.035749 9.744047 3.742492 4.831459 27 C 13.042873 11.337621 10.979421 4.880768 3.508985 28 C 13.214216 11.682648 11.180506 5.072720 2.596002 29 C 12.182207 10.795958 10.189909 4.225585 3.509297 30 C 10.854242 9.421495 8.848565 2.839413 4.832776 31 C 14.575613 13.091304 12.553171 6.477196 1.158007 32 H 2.151684 2.100877 3.128955 8.566369 16.170896 33 H 2.152953 3.226296 2.128882 7.333703 14.511341 34 H 5.897094 4.202798 4.476225 4.100120 11.196736 35 H 7.409114 6.856515 6.551604 5.490644 10.939631 36 H 6.017330 4.869784 4.028288 2.569643 9.721753 37 H 10.054435 8.029098 8.069645 3.351580 7.731202 38 H 11.850270 9.949185 9.792990 4.098187 5.634810 39 H 13.955203 12.178207 11.885031 5.846540 3.488491 40 H 12.501462 11.272614 10.566432 4.859353 3.489099 41 H 10.075235 8.793123 8.119304 2.464855 5.650920 42 H 3.931895 3.305289 2.070069 4.944821 12.131386 43 H 4.146460 2.795824 2.086341 5.124135 12.450986 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059180 3.622719 1.516470 0.000000 15 C 4.633022 4.123478 2.682262 1.560291 0.000000 16 C 5.030254 5.058318 3.891181 2.586489 1.481838 17 C 5.725707 5.740978 4.981286 3.820167 2.454486 18 C 6.271963 5.857492 5.295032 4.365228 2.817961 19 C 5.713459 4.910291 4.480467 3.866196 2.422311 20 C 4.787951 3.853592 3.152905 2.665626 1.472107 21 C 5.473354 4.790331 2.596709 1.470019 1.577046 22 C 6.611666 6.176018 3.880865 2.616200 2.672096 23 C 8.507384 8.406294 6.081961 4.784121 4.869899 24 C 8.798353 8.378460 6.035654 4.829425 4.724492 25 C 10.197685 9.648481 7.314648 6.184704 5.966086 26 C 11.283479 10.872638 8.496846 7.330648 7.183699 27 C 12.575694 12.064530 9.701518 8.582115 8.362354 28 C 12.883265 12.165424 9.875677 8.846306 8.508241 29 C 11.955083 11.094492 8.888435 7.933230 7.519106 30 C 10.589735 9.789791 7.559233 6.561985 6.185635 31 C 14.282481 13.504305 11.238016 10.244411 9.870475 32 H 1.080343 3.137247 4.463871 4.874703 5.396140 33 H 3.152568 1.080367 2.872637 4.071172 4.444113 34 H 5.140160 5.498976 4.171111 2.766753 2.224460 35 H 7.335234 6.905264 6.325661 5.357358 3.799881 36 H 5.941491 4.880475 2.758627 2.181824 2.210455 37 H 9.280168 9.329305 7.023673 5.723075 5.842969 38 H 11.212144 10.989001 8.597733 7.384334 7.353502 39 H 13.429306 13.006056 10.618801 9.477099 9.300786 40 H 12.384489 11.373752 9.273023 8.416202 7.922961 41 H 9.912771 8.976124 6.844063 5.936543 5.481796 42 H 4.144966 2.665425 1.087058 2.177443 2.910823 43 H 3.901379 3.166774 1.093344 2.117369 3.552320 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757725 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358886 1.332417 0.000000 21 C 2.635818 3.734199 4.061900 3.636020 2.650332 22 C 3.089250 4.138354 4.658943 4.589421 3.875579 23 C 4.716434 5.575374 6.319389 6.622348 6.135454 24 C 4.823219 5.569127 6.005618 6.185512 5.771765 25 C 6.079782 6.650970 6.899455 7.103546 6.838600 26 C 7.148098 7.703197 8.065655 8.383434 8.141276 27 C 8.356089 8.808122 9.037514 9.355292 9.204754 28 C 8.637549 8.994283 8.997962 9.221557 9.153037 29 C 7.788386 8.122709 7.979174 8.084474 8.025694 30 C 6.477170 6.911386 6.863728 6.943177 6.785753 31 C 10.003781 10.288762 10.209190 10.437017 10.436841 32 H 5.549846 6.165099 6.837453 6.435445 5.622506 33 H 5.552811 6.155679 6.029547 4.912428 3.901307 34 H 1.082984 2.110059 3.400789 3.840444 3.432865 35 H 3.303888 2.190824 1.088550 2.162303 3.331274 36 H 3.477959 4.390085 4.380172 3.704258 2.727368 37 H 5.537897 6.339838 7.173449 7.582868 7.140241 38 H 7.195803 7.822144 8.368208 8.753441 8.450764 39 H 9.216359 9.667300 9.968846 10.346841 10.198978 40 H 8.288019 8.536824 8.212800 8.232682 8.247354 41 H 5.933045 6.345967 6.148390 6.087880 5.927085 42 H 4.315273 5.254615 5.273150 4.257587 2.956518 43 H 4.670780 5.865176 6.283222 5.523013 4.196416 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865753 3.587729 2.539724 1.475189 0.000000 26 C 6.100121 4.722892 3.020647 2.507199 1.401372 27 C 7.285094 5.974886 4.404461 3.778445 2.422091 28 C 7.450746 6.306169 5.207416 4.267473 2.792396 29 C 6.488817 5.518155 4.955106 3.765077 2.422233 30 C 5.126969 4.131834 3.774136 2.485891 1.400733 31 C 8.831635 7.726844 6.621234 5.705456 4.230391 32 H 6.299060 7.326566 9.052289 9.464431 10.893419 33 H 5.004852 6.456655 8.791249 8.601192 9.775385 34 H 2.959507 3.056489 4.259514 4.668580 6.013087 35 H 4.878529 5.282684 6.697687 6.297035 7.005652 36 H 1.085497 2.132421 4.487384 3.914012 4.948108 37 H 4.931588 3.482930 1.080121 2.212841 2.945399 38 H 6.296683 4.842538 2.719402 2.734982 2.162687 39 H 8.230262 6.869665 5.065781 4.654204 3.406304 40 H 6.950399 6.155811 5.898610 4.635087 3.406622 41 H 4.470049 3.733615 4.042137 2.677024 2.147235 42 H 2.751390 4.143562 6.477291 6.201097 7.347418 43 H 3.086800 4.116131 6.092355 6.138940 7.417118 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916718 13.236435 13.617330 12.743348 11.368035 33 H 11.057345 12.179739 12.161528 11.017336 9.768100 34 H 6.935203 8.214511 8.668377 7.962454 6.634589 35 H 8.116877 8.972593 8.855222 7.858297 6.870051 36 H 6.270259 7.334717 7.315593 6.227767 4.936403 37 H 2.909417 4.244465 5.283005 5.313745 4.315811 38 H 1.084508 2.132987 3.385667 3.874938 3.404069 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611578 9.726728 9.747614 8.659234 7.390359 43 H 8.515312 9.731445 9.979218 9.069445 7.753349 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064650 5.530141 6.128869 0.000000 35 H 9.980241 7.868286 7.020498 4.186042 0.000000 36 H 8.634863 6.864903 4.859383 3.970498 5.126485 37 H 6.625230 9.746611 9.768506 4.953100 7.493740 38 H 4.586468 11.771431 11.271257 6.822096 8.480838 39 H 2.674091 14.050131 13.159975 8.994052 9.885063 40 H 2.674128 13.217770 11.199117 8.582413 8.028792 41 H 4.600056 10.739633 8.883730 6.241560 6.196509 42 H 11.056256 5.194191 2.568072 4.799453 6.245786 43 H 11.341548 4.809058 3.515613 4.756484 7.298729 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.622014 2.243465 0.000000 39 H 8.335051 4.695108 2.459675 0.000000 40 H 6.548280 6.336507 4.959114 4.301788 0.000000 41 H 4.130401 4.790742 4.296397 4.958221 2.482533 42 H 2.486073 7.483299 8.843423 10.695974 8.924208 43 H 3.240734 6.969153 8.548199 10.602445 9.506644 41 42 43 41 H 0.000000 42 H 6.570502 0.000000 43 H 7.122589 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2476640729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000028 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2458 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3229 240. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000153 -0.000000192 -0.000001153 2 9 0.000000044 0.000001533 0.000000084 3 9 0.000000095 0.000001413 0.000001006 4 8 0.000000101 0.000000955 -0.000000675 5 1 0.000000036 0.000001308 -0.000001124 6 7 0.000000113 0.000002712 0.000000023 7 7 -0.000000040 0.000001953 -0.000000488 8 7 0.000000217 0.000001490 -0.000000154 9 7 -0.000000232 -0.000000682 0.000000093 10 7 -0.000000127 -0.000003698 0.000000689 11 6 0.000000355 0.000002864 -0.000000494 12 6 0.000000107 0.000001848 0.000000040 13 6 -0.000000050 0.000000961 -0.000000182 14 6 0.000000053 0.000000626 -0.000000324 15 6 -0.000000159 0.000001232 0.000000102 16 6 0.000000093 0.000001001 -0.000000082 17 6 0.000000227 0.000001349 0.000000367 18 6 0.000000097 0.000001196 0.000000832 19 6 0.000000389 0.000001406 0.000001254 20 6 0.000000075 0.000001063 0.000000874 21 6 0.000000051 0.000000169 0.000000156 22 6 -0.000000096 -0.000000425 -0.000000258 23 6 0.000000007 -0.000000808 -0.000001023 24 6 -0.000000042 -0.000000952 -0.000000407 25 6 -0.000000097 -0.000001575 -0.000000211 26 6 -0.000000150 -0.000002007 -0.000000544 27 6 -0.000000184 -0.000002533 -0.000000302 28 6 -0.000000094 -0.000002646 0.000000318 29 6 -0.000000180 -0.000002539 0.000000760 30 6 -0.000000090 -0.000002016 0.000000414 31 6 -0.000000290 -0.000003681 0.000000693 32 1 0.000000095 0.000002924 -0.000000835 33 1 0.000000190 0.000001874 0.000000632 34 1 -0.000000012 0.000001100 -0.000000554 35 1 0.000000128 0.000001224 0.000001240 36 1 0.000000065 0.000000063 0.000000413 37 1 -0.000000167 -0.000001074 -0.000001406 38 1 -0.000000184 -0.000002011 -0.000001019 39 1 -0.000000225 -0.000002955 -0.000000571 40 1 -0.000000080 -0.000002506 0.000001209 41 1 -0.000000006 -0.000001514 0.000000692 42 1 0.000000069 0.000000847 0.000000367 43 1 0.000000053 0.000000704 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000075 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 66 73 74 76 85 106 108 113 114 150 DE= 2.14D-11 DEPred=-2.15D-11 R=-9.94D-01 Trust test=-9.94D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00022 0.00175 0.00231 0.00327 0.00721 Eigenvalues --- 0.00937 0.01209 0.01505 0.01609 0.01722 Eigenvalues --- 0.01806 0.01860 0.01928 0.01998 0.02064 Eigenvalues --- 0.02092 0.02108 0.02145 0.02165 0.02175 Eigenvalues --- 0.02198 0.02206 0.02234 0.02273 0.02351 Eigenvalues --- 0.02513 0.02533 0.02578 0.02710 0.02849 Eigenvalues --- 0.03073 0.03529 0.04288 0.05254 0.05560 Eigenvalues --- 0.05710 0.05879 0.06629 0.06832 0.07567 Eigenvalues --- 0.07917 0.08214 0.09112 0.10516 0.12093 Eigenvalues --- 0.12859 0.13680 0.14454 0.14777 0.15702 Eigenvalues --- 0.15950 0.15974 0.16004 0.16026 0.16054 Eigenvalues --- 0.16110 0.17295 0.18606 0.20004 0.20554 Eigenvalues --- 0.21523 0.21974 0.22587 0.23079 0.23556 Eigenvalues --- 0.23943 0.24179 0.24517 0.24767 0.25055 Eigenvalues --- 0.25928 0.26542 0.27309 0.28789 0.29112 Eigenvalues --- 0.29873 0.30447 0.31469 0.32385 0.32924 Eigenvalues --- 0.33176 0.34288 0.34455 0.34651 0.34931 Eigenvalues --- 0.35011 0.35295 0.35358 0.35420 0.35473 Eigenvalues --- 0.35498 0.35557 0.35749 0.35923 0.36056 Eigenvalues --- 0.36201 0.37686 0.40215 0.40530 0.42144 Eigenvalues --- 0.42773 0.44503 0.45360 0.45951 0.46089 Eigenvalues --- 0.47052 0.47515 0.48937 0.49900 0.50647 Eigenvalues --- 0.51189 0.51505 0.51933 0.52584 0.54266 Eigenvalues --- 0.55646 0.55926 0.57289 0.59726 0.62669 Eigenvalues --- 0.64326 0.70389 1.30149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.06805287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62060 0.37940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 -0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 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0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.120669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636868 5.304901 7.292616 2 9 0 -1.112322 7.928945 3.839600 3 9 0 3.889902 9.619469 3.879523 4 8 0 3.111899 5.625456 4.902898 5 1 0 3.255980 5.387751 3.965295 6 7 0 5.261667 7.451505 0.951922 7 7 0 4.353244 6.048872 2.459980 8 7 0 4.952819 7.085672 3.083776 9 7 0 2.052637 7.543065 8.479016 10 7 0 -0.385684 9.409294 15.450029 11 6 0 4.561696 6.314297 1.182963 12 6 0 5.485913 7.911093 2.171157 13 6 0 4.938230 7.172784 4.535987 14 6 0 3.537405 6.927710 5.062588 15 6 0 2.418958 8.006996 4.925727 16 6 0 1.062354 7.512977 4.591940 17 6 0 0.117056 8.365577 4.152965 18 6 0 0.347517 9.796706 4.257168 19 6 0 1.635691 10.182263 4.203019 20 6 0 2.660494 9.346057 4.363881 21 6 0 3.072413 7.578968 6.295714 22 6 0 2.291745 6.919480 7.363189 23 6 0 1.000743 5.525871 8.868900 24 6 0 1.320345 6.766165 9.349999 25 6 0 0.952473 7.318228 10.667602 26 6 0 0.308963 6.531137 11.632086 27 6 0 -0.038548 7.064121 12.863015 28 6 0 0.260184 8.402493 13.146026 29 6 0 0.906663 9.198290 12.194193 30 6 0 1.248477 8.654642 10.964973 31 6 0 -0.097597 8.960165 14.422280 32 1 0 4.195810 5.665594 0.400369 33 1 0 6.012018 8.816001 2.438640 34 1 0 0.832085 6.462171 4.716991 35 1 0 -0.482298 10.433359 4.558866 36 1 0 3.700052 8.372163 6.689688 37 1 0 0.433076 4.739004 9.343511 38 1 0 0.080504 5.490867 11.427628 39 1 0 -0.535981 6.451603 13.606374 40 1 0 1.135939 10.233586 12.420343 41 1 0 1.748693 9.261449 10.219785 42 1 0 5.324480 8.148083 4.821112 43 1 0 5.582440 6.391170 4.947660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134878 0.000000 3 F 5.944818 5.280313 0.000000 4 O 2.826522 4.927546 4.195798 0.000000 5 H 3.701278 5.055247 4.279795 0.977938 0.000000 6 N 7.612587 7.013870 3.892641 4.854500 4.166807 7 N 5.593439 5.942258 3.870264 2.772736 1.976623 8 N 5.646328 6.169953 2.860618 2.971602 2.557200 9 N 2.567058 5.629391 5.370505 4.193791 5.144618 10 N 9.353082 11.726956 12.336994 11.738505 12.701718 11 C 6.848457 6.469875 4.318206 4.051460 3.210101 12 C 6.916410 6.805933 2.895568 4.280477 3.815597 13 C 4.689028 6.137256 2.741570 2.421638 2.518332 14 C 3.349415 4.911021 2.961328 1.379283 1.911734 15 C 3.676295 3.695362 2.420390 2.480407 2.912641 16 C 3.535438 2.338431 3.597204 2.803581 3.117894 17 C 4.640580 1.341720 3.985146 4.127923 4.330764 18 C 5.572494 2.407077 3.566865 5.045602 5.289918 19 C 5.773584 3.572267 2.345816 4.840817 5.066477 20 C 5.094727 4.064138 1.349371 3.786447 4.022644 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002236 4.688281 2.898307 3.849887 23 C 1.714104 5.961012 7.070973 4.494004 5.399122 24 C 2.543286 6.134690 6.683567 4.928245 5.885724 25 C 3.989037 7.159467 7.746110 6.384389 7.345326 26 C 4.700849 8.043429 9.080922 7.345657 8.292884 27 C 6.077106 9.128139 10.132405 8.680930 9.635017 28 C 6.764077 9.419001 10.026163 9.153872 10.116783 29 C 6.302153 8.688311 8.843689 8.413750 9.367724 30 C 4.985762 7.541283 7.623097 7.028305 7.981112 31 C 8.197648 10.681114 11.290906 10.584885 11.548037 32 H 7.360798 6.717688 5.275530 4.631332 3.697184 33 H 7.418278 7.314764 2.687951 4.966169 4.656105 34 H 2.936119 2.588814 4.474386 2.435612 2.755847 35 H 6.185899 2.680740 4.498895 6.012699 6.307552 36 H 3.745444 5.610560 3.080396 3.329106 4.065247 37 H 2.444488 6.546526 8.100848 5.261268 6.108590 38 H 4.422123 8.058860 9.409078 7.195803 8.110530 39 H 6.774934 9.894674 11.146095 9.473122 10.414469 40 H 7.129969 9.164889 8.994835 9.036109 9.973191 41 H 4.922916 7.118127 6.701632 6.583925 7.509734 42 H 5.271670 6.514891 2.260438 3.356464 3.553949 43 H 4.716603 6.957901 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614695 6.142384 0.000000 10 N 15.681857 14.229942 13.668323 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414433 12 C 1.322135 2.198687 1.341038 7.191100 14.596188 13 C 3.609407 2.432116 1.454894 4.900126 12.347565 14 C 4.488320 2.865574 2.438041 3.775603 11.377514 15 C 4.917387 3.695351 3.265283 3.602122 10.981502 16 C 5.557674 4.185548 4.194385 4.011349 11.117146 17 C 6.127742 5.116503 5.115265 4.810168 11.356309 18 C 6.369732 5.772520 5.471322 5.080387 11.223539 19 C 5.583401 5.244825 4.673855 5.042158 11.453326 20 C 4.690085 4.166733 3.464501 4.533718 11.497212 21 C 5.776261 4.323722 3.754439 2.409987 9.955401 22 C 7.085749 5.389730 5.042054 1.300423 8.874953 23 C 9.194677 7.251692 7.177712 2.308151 7.766236 24 C 9.302226 7.562099 7.250000 1.377838 6.863456 25 C 10.629269 8.974495 8.577370 2.459842 5.388398 26 C 11.808567 10.035751 9.744050 3.742492 4.831461 27 C 13.042871 11.337623 10.979422 4.880767 3.508986 28 C 13.214211 11.682647 11.180506 5.072720 2.596002 29 C 12.182199 10.795955 10.189908 4.225584 3.509296 30 C 10.854235 9.421492 8.848564 2.839412 4.832775 31 C 14.575607 13.091303 12.553171 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170889 33 H 2.152953 3.226296 2.128883 7.333703 14.511335 34 H 5.897095 4.202794 4.476226 4.100111 11.196722 35 H 7.409091 6.856494 6.551596 5.490653 10.939629 36 H 6.017326 4.869781 4.028286 2.569644 9.721751 37 H 10.054438 8.029101 8.069647 3.351580 7.731205 38 H 11.850273 9.949190 9.792993 4.098187 5.634812 39 H 13.955203 12.178210 11.885034 5.846540 3.488494 40 H 12.501452 11.272609 10.566429 4.859352 3.489096 41 H 10.075226 8.793117 8.119301 2.464854 5.650918 42 H 3.931895 3.305288 2.070069 4.944822 12.131385 43 H 4.146460 2.795826 2.086341 5.124143 12.450997 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622720 1.516470 0.000000 15 C 4.633016 4.123478 2.682264 1.560293 0.000000 16 C 5.030243 5.058316 3.891179 2.586489 1.481837 17 C 5.725686 5.740971 4.981284 3.820166 2.454485 18 C 6.271938 5.857482 5.295032 4.365229 2.817961 19 C 5.713440 4.910284 4.480468 3.866198 2.422313 20 C 4.787941 3.853590 3.152907 2.665627 1.472106 21 C 5.473351 4.790330 2.596709 1.470019 1.577046 22 C 6.611665 6.176019 3.880866 2.616200 2.672095 23 C 8.507386 8.406295 6.081962 4.784122 4.869900 24 C 8.798353 8.378460 6.035656 4.829425 4.724489 25 C 10.197683 9.648480 7.314651 6.184704 5.966080 26 C 11.283480 10.872638 8.496849 7.330649 7.183695 27 C 12.575694 12.064529 9.701522 8.582116 8.362349 28 C 12.883262 12.165421 9.875681 8.846306 8.508233 29 C 11.955076 11.094488 8.888438 7.933229 7.519096 30 C 10.589728 9.789787 7.559236 6.561984 6.185625 31 C 14.282476 13.504302 11.238019 10.244411 9.870466 32 H 1.080344 3.137247 4.463871 4.874702 5.396131 33 H 3.152567 1.080367 2.872638 4.071173 4.444117 34 H 5.140158 5.498979 4.171111 2.766753 2.224459 35 H 7.335207 6.905254 6.325662 5.357362 3.799883 36 H 5.941487 4.880473 2.758628 2.181824 2.210454 37 H 9.280172 9.329307 7.023673 5.723076 5.842970 38 H 11.212148 10.989004 8.597736 7.384336 7.353501 39 H 13.429307 13.006056 10.618804 9.477100 9.300781 40 H 12.384480 11.373745 9.273026 8.416200 7.922948 41 H 9.912761 8.976118 6.844066 5.936541 5.481784 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901381 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636026 2.650332 22 C 3.089249 4.138358 4.658951 4.589426 3.875578 23 C 4.716436 5.575381 6.319399 6.622355 6.135453 24 C 4.823216 5.569129 6.005623 6.185513 5.771760 25 C 6.079776 6.650968 6.899456 7.103543 6.838591 26 C 7.148095 7.703198 8.065658 8.383433 8.141269 27 C 8.356084 8.808120 9.037515 9.355288 9.204745 28 C 8.637540 8.994276 8.997958 9.221549 9.153025 29 C 7.788374 8.122699 7.979167 8.084463 8.025680 30 C 6.477159 6.911377 6.863723 6.943168 6.785740 31 C 10.003771 10.288754 10.209184 10.437007 10.436827 32 H 5.549832 6.165072 6.837422 6.435422 5.622494 33 H 5.552814 6.155678 6.029544 4.912427 3.901311 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704263 2.727367 37 H 5.537900 6.339848 7.173461 7.582876 7.140241 38 H 7.195803 7.822149 8.368216 8.753443 8.450761 39 H 9.216355 9.667301 9.968848 10.346838 10.198970 40 H 8.288005 8.536811 8.212790 8.232667 8.247336 41 H 5.933031 6.345955 6.148382 6.087868 5.927069 42 H 4.315275 5.254616 5.273154 4.257592 2.956522 43 H 4.670778 5.865173 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020648 2.507200 1.401372 27 C 7.285093 5.974886 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488815 5.518154 4.955107 3.765077 2.422233 30 C 5.126968 4.131833 3.774136 2.485890 1.400732 31 C 8.831633 7.726844 6.621235 5.705456 4.230391 32 H 6.299056 7.326565 9.052292 9.464430 10.893416 33 H 5.004852 6.456656 8.791250 8.601192 9.775384 34 H 2.959505 3.056485 4.259512 4.668573 6.013077 35 H 4.878540 5.282697 6.697704 6.297046 7.005660 36 H 1.085497 2.132421 4.487383 3.914012 4.948108 37 H 4.931588 3.482929 1.080121 2.212841 2.945400 38 H 6.296684 4.842539 2.719403 2.734983 2.162687 39 H 8.230261 6.869665 5.065783 4.654205 3.406304 40 H 6.950396 6.155810 5.898610 4.635087 3.406622 41 H 4.470046 3.733613 4.042136 2.677023 2.147235 42 H 2.751390 4.143562 6.477290 6.201098 7.347418 43 H 3.086803 4.116135 6.092357 6.138946 7.417127 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916719 13.236434 13.617325 12.743339 11.368027 33 H 11.057345 12.179738 12.161525 11.017332 9.768096 34 H 6.935196 8.214502 8.668364 7.962440 6.634575 35 H 8.116888 8.972601 8.855225 7.858296 6.870053 36 H 6.270259 7.334716 7.315593 6.227766 4.936403 37 H 2.909419 4.244467 5.283007 5.313746 4.315812 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611578 9.726728 9.747615 8.659235 7.390360 43 H 8.515321 9.731454 9.979230 9.069457 7.753360 31 32 33 34 35 31 C 0.000000 32 H 15.030021 0.000000 33 H 13.451981 4.168720 0.000000 34 H 10.064637 5.530137 6.128875 0.000000 35 H 9.980242 7.868252 7.020495 4.186041 0.000000 36 H 8.634863 6.864898 4.859382 3.970496 5.126498 37 H 6.625232 9.746616 9.768507 4.953099 7.493758 38 H 4.586468 11.771436 11.271259 6.822093 8.480853 39 H 2.674091 14.050132 13.159975 8.994044 9.885072 40 H 2.674128 13.217758 11.199111 8.582396 8.028787 41 H 4.600057 10.739622 8.883726 6.241544 6.196507 42 H 11.056257 5.194191 2.568072 4.799454 6.245793 43 H 11.341560 4.809060 3.515611 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622013 2.243468 0.000000 39 H 8.335050 4.695111 2.459675 0.000000 40 H 6.548280 6.336508 4.959113 4.301787 0.000000 41 H 4.130401 4.790742 4.296397 4.958220 2.482534 42 H 2.486073 7.483298 8.843423 10.695974 8.924209 43 H 3.240738 6.969154 8.548206 10.602455 9.506657 41 42 43 41 H 0.000000 42 H 6.570503 0.000000 43 H 7.122599 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276220 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479158816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000011 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000121 -0.000000163 -0.000001072 2 9 0.000000135 0.000001565 0.000000074 3 9 0.000000169 0.000001309 0.000000943 4 8 -0.000000028 0.000000895 -0.000000869 5 1 0.000000013 0.000001307 -0.000000992 6 7 0.000000207 0.000002614 -0.000000000 7 7 0.000000090 0.000001953 -0.000000687 8 7 0.000000052 0.000001638 -0.000000090 9 7 0.000000020 -0.000000730 -0.000000026 10 7 -0.000000196 -0.000003882 0.000000808 11 6 0.000000123 0.000002541 -0.000000463 12 6 0.000000125 0.000002094 0.000000184 13 6 0.000000033 0.000000985 -0.000000085 14 6 -0.000000031 0.000000896 -0.000000266 15 6 0.000000107 0.000000797 0.000000253 16 6 0.000000087 0.000001146 -0.000000081 17 6 0.000000066 0.000001280 0.000000262 18 6 0.000000181 0.000001391 0.000000990 19 6 0.000000051 0.000001236 0.000001158 20 6 0.000000252 0.000001178 0.000000861 21 6 0.000000024 0.000000260 -0.000000010 22 6 -0.000000035 -0.000000173 -0.000000318 23 6 -0.000000152 -0.000000874 -0.000000996 24 6 -0.000000123 -0.000001113 -0.000000400 25 6 -0.000000122 -0.000001710 -0.000000163 26 6 -0.000000193 -0.000002126 -0.000000532 27 6 -0.000000184 -0.000002619 -0.000000296 28 6 -0.000000167 -0.000002761 0.000000390 29 6 -0.000000106 -0.000002429 0.000000733 30 6 -0.000000075 -0.000001776 0.000000504 31 6 -0.000000113 -0.000003380 0.000000410 32 1 0.000000138 0.000002920 -0.000000820 33 1 0.000000176 0.000001937 0.000000686 34 1 0.000000021 0.000001066 -0.000000570 35 1 0.000000201 0.000001164 0.000001257 36 1 0.000000024 0.000000026 0.000000415 37 1 -0.000000189 -0.000001050 -0.000001362 38 1 -0.000000221 -0.000002001 -0.000001037 39 1 -0.000000243 -0.000002989 -0.000000612 40 1 -0.000000054 -0.000002520 0.000001184 41 1 -0.000000029 -0.000001517 0.000000755 42 1 0.000000086 0.000000834 0.000000338 43 1 0.000000001 0.000000780 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003882 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000029 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 66 73 74 76 85 106 108 113 114 151 DE= -5.50D-11 DEPred=-1.12D-11 R= 4.91D+00 Trust test= 4.91D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00023 0.00163 0.00311 0.00366 0.00735 Eigenvalues --- 0.00924 0.01221 0.01532 0.01611 0.01725 Eigenvalues --- 0.01812 0.01868 0.01926 0.02001 0.02065 Eigenvalues --- 0.02093 0.02109 0.02144 0.02162 0.02175 Eigenvalues --- 0.02198 0.02206 0.02233 0.02273 0.02354 Eigenvalues --- 0.02491 0.02539 0.02578 0.02702 0.02845 Eigenvalues --- 0.03116 0.03560 0.04338 0.05266 0.05577 Eigenvalues --- 0.05711 0.05901 0.06639 0.06835 0.07573 Eigenvalues --- 0.07917 0.08228 0.09101 0.10478 0.12079 Eigenvalues --- 0.12983 0.13703 0.14450 0.14797 0.15677 Eigenvalues --- 0.15948 0.15977 0.16000 0.16023 0.16057 Eigenvalues --- 0.16104 0.17311 0.18608 0.20040 0.20653 Eigenvalues --- 0.21554 0.21986 0.22624 0.23024 0.23613 Eigenvalues --- 0.23942 0.24183 0.24523 0.24741 0.25066 Eigenvalues --- 0.25935 0.26699 0.27321 0.28615 0.28889 Eigenvalues --- 0.29863 0.30343 0.31479 0.32378 0.32913 Eigenvalues --- 0.33184 0.34210 0.34484 0.34676 0.34927 Eigenvalues --- 0.35014 0.35295 0.35353 0.35420 0.35474 Eigenvalues --- 0.35489 0.35562 0.35753 0.35928 0.36066 Eigenvalues --- 0.36206 0.37482 0.40247 0.40296 0.42210 Eigenvalues --- 0.42810 0.43939 0.45452 0.45941 0.46111 Eigenvalues --- 0.47089 0.47586 0.49047 0.49963 0.50163 Eigenvalues --- 0.51267 0.51511 0.52008 0.52504 0.54263 Eigenvalues --- 0.55740 0.55889 0.57207 0.59772 0.62281 Eigenvalues --- 0.64124 0.70196 1.29961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.72365148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66096 0.33904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 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-3.14105 D108 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 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=-5.033619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636858 5.304906 7.292611 2 9 0 -1.112328 7.928951 3.839607 3 9 0 3.889895 9.619468 3.879507 4 8 0 3.111898 5.625458 4.902897 5 1 0 3.255983 5.387751 3.965295 6 7 0 5.261678 7.451494 0.951923 7 7 0 4.353254 6.048864 2.459984 8 7 0 4.952823 7.085670 3.083778 9 7 0 2.052636 7.543067 8.479015 10 7 0 -0.385679 9.409287 15.450033 11 6 0 4.561710 6.314284 1.182967 12 6 0 5.485916 7.911088 2.171156 13 6 0 4.938229 7.172788 4.535988 14 6 0 3.537403 6.927713 5.062586 15 6 0 2.418956 8.006997 4.925723 16 6 0 1.062351 7.512979 4.591937 17 6 0 0.117051 8.365581 4.152969 18 6 0 0.347513 9.796710 4.257176 19 6 0 1.635687 10.182265 4.203022 20 6 0 2.660491 9.346059 4.363876 21 6 0 3.072409 7.578972 6.295711 22 6 0 2.291740 6.919484 7.363186 23 6 0 1.000735 5.525876 8.868895 24 6 0 1.320342 6.766167 9.349997 25 6 0 0.952472 7.318228 10.667602 26 6 0 0.308967 6.531136 11.632086 27 6 0 -0.038543 7.064118 12.863016 28 6 0 0.260187 8.402491 13.146027 29 6 0 0.906663 9.198289 12.194194 30 6 0 1.248476 8.654643 10.964973 31 6 0 -0.097592 8.960160 14.422283 32 1 0 4.195831 5.665575 0.400374 33 1 0 6.012016 8.816000 2.438637 34 1 0 0.832082 6.462173 4.716985 35 1 0 -0.482299 10.433363 4.558883 36 1 0 3.700047 8.372167 6.689686 37 1 0 0.433066 4.739010 9.343505 38 1 0 0.080509 5.490866 11.427628 39 1 0 -0.535973 6.451599 13.606375 40 1 0 1.135938 10.233585 12.420345 41 1 0 1.748689 9.261451 10.219785 42 1 0 5.324475 8.148090 4.821110 43 1 0 5.582439 6.391177 4.947666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134868 0.000000 3 F 5.944821 5.280310 0.000000 4 O 2.826522 4.927550 4.195798 0.000000 5 H 3.701278 5.055258 4.279794 0.977938 0.000000 6 N 7.612587 7.013888 3.892640 4.854499 4.166805 7 N 5.593439 5.942278 3.870266 2.772735 1.976622 8 N 5.646328 6.169964 2.860618 2.971602 2.557199 9 N 2.567058 5.629388 5.370515 4.193791 5.144618 10 N 9.353082 11.726953 12.337009 11.738504 12.701719 11 C 6.848456 6.469899 4.318206 4.051459 3.210100 12 C 6.916410 6.805944 2.895567 4.280476 3.815596 13 C 4.689029 6.137260 2.741571 2.421639 2.518332 14 C 3.349415 4.911023 2.961329 1.379283 1.911734 15 C 3.676293 3.695362 2.420391 2.480407 2.912643 16 C 3.535432 2.338431 3.597201 2.803582 3.117899 17 C 4.640571 1.341720 3.985144 4.127926 4.330772 18 C 5.572483 2.407078 3.566865 5.045604 5.289925 19 C 5.773576 3.572266 2.345816 4.840817 5.066481 20 C 5.094725 4.064138 1.349371 3.786447 4.022646 21 C 2.868098 4.864869 3.266489 2.399522 3.204058 22 C 1.743763 5.002231 4.688287 2.898307 3.849887 23 C 1.714104 5.961002 7.070979 4.494003 5.399122 24 C 2.543286 6.134684 6.683576 4.928244 5.885724 25 C 3.989037 7.159462 7.746121 6.384388 7.345326 26 C 4.700849 8.043426 9.080932 7.345656 8.292883 27 C 6.077105 9.128136 10.132417 8.680928 9.635016 28 C 6.764077 9.418997 10.026176 9.153871 10.116783 29 C 6.302153 8.688306 8.843703 8.413750 9.367725 30 C 4.985762 7.541278 7.623111 7.028305 7.981112 31 C 8.197647 10.681110 11.290920 10.584884 11.548037 32 H 7.360798 6.717718 5.275531 4.631331 3.697183 33 H 7.418278 7.314769 2.687948 4.966167 4.656103 34 H 2.936116 2.588814 4.474383 2.435613 2.755851 35 H 6.185884 2.680742 4.498896 6.012699 6.307559 36 H 3.745444 5.610557 3.080407 3.329106 4.065248 37 H 2.444488 6.546515 8.100853 5.261267 6.108590 38 H 4.422123 8.058857 9.409086 7.195801 8.110529 39 H 6.774934 9.894672 11.146106 9.473121 10.414467 40 H 7.129968 9.164885 8.994850 9.036109 9.973192 41 H 4.922916 7.118121 6.701646 6.583926 7.509736 42 H 5.271672 6.514891 2.260440 3.356465 3.553948 43 H 4.716604 6.957905 3.798359 2.586872 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614697 6.142384 0.000000 10 N 15.681862 14.229944 13.668324 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812662 15.414438 12 C 1.322135 2.198687 1.341038 7.191101 14.596192 13 C 3.609407 2.432116 1.454894 4.900124 12.347563 14 C 4.488321 2.865576 2.438042 3.775603 11.377515 15 C 4.917392 3.695357 3.265286 3.602124 10.981507 16 C 5.557682 4.185559 4.194390 4.011351 11.117150 17 C 6.127759 5.116521 5.115275 4.810166 11.356308 18 C 6.369753 5.772539 5.471333 5.080381 11.223534 19 C 5.583418 5.244840 4.673863 5.042154 11.453326 20 C 4.690093 4.166743 3.464505 4.533722 11.497218 21 C 5.776264 4.323725 3.754440 2.409988 9.955402 22 C 7.085751 5.389732 5.042055 1.300423 8.874953 23 C 9.194677 7.251692 7.177711 2.308151 7.766235 24 C 9.302228 7.562100 7.250000 1.377838 6.863456 25 C 10.629272 8.974496 8.577370 2.459842 5.388397 26 C 11.808569 10.035751 9.744049 3.742492 4.831460 27 C 13.042873 11.337623 10.979422 4.880767 3.508985 28 C 13.214216 11.682648 11.180506 5.072720 2.596002 29 C 12.182204 10.795958 10.189909 4.225585 3.509296 30 C 10.854240 9.421495 8.848565 2.839412 4.832775 31 C 14.575612 13.091305 12.553171 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566370 16.170895 33 H 2.152953 3.226296 2.128883 7.333704 14.511338 34 H 5.897098 4.202800 4.476228 4.100116 11.196730 35 H 7.409114 6.856514 6.551606 5.490641 10.939617 36 H 6.017330 4.869784 4.028288 2.569643 9.721751 37 H 10.054438 8.029101 8.069647 3.351580 7.731204 38 H 11.850273 9.949188 9.792991 4.098187 5.634811 39 H 13.955204 12.178209 11.885032 5.846540 3.488492 40 H 12.501459 11.272613 10.566431 4.859352 3.489097 41 H 10.075232 8.793121 8.119304 2.464855 5.650919 42 H 3.931895 3.305288 2.070069 4.944821 12.131384 43 H 4.146460 2.795825 2.086341 5.124137 12.450989 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059180 3.622720 1.516470 0.000000 15 C 4.633023 4.123480 2.682263 1.560291 0.000000 16 C 5.030255 5.058320 3.891181 2.586489 1.481838 17 C 5.725708 5.740981 4.981286 3.820167 2.454485 18 C 6.271963 5.857494 5.295033 4.365229 2.817961 19 C 5.713459 4.910294 4.480468 3.866196 2.422312 20 C 4.787952 3.853595 3.152906 2.665627 1.472107 21 C 5.473355 4.790332 2.596709 1.470019 1.577046 22 C 6.611667 6.176020 3.880865 2.616200 2.672096 23 C 8.507387 8.406295 6.081962 4.784122 4.869899 24 C 8.798355 8.378461 6.035655 4.829425 4.724490 25 C 10.197686 9.648481 7.314649 6.184704 5.966083 26 C 11.283481 10.872639 8.496846 7.330648 7.183698 27 C 12.575696 12.064530 9.701519 8.582115 8.362352 28 C 12.883265 12.165423 9.875678 8.846306 8.508237 29 C 11.955082 11.094491 8.888436 7.933230 7.519100 30 C 10.589733 9.789790 7.559234 6.561985 6.185629 31 C 14.282481 13.504304 11.238017 10.244411 9.870470 32 H 1.080343 3.137247 4.463871 4.874704 5.396140 33 H 3.152567 1.080367 2.872637 4.071173 4.444116 34 H 5.140163 5.498979 4.171111 2.766753 2.224460 35 H 7.335234 6.905267 6.325662 5.357359 3.799882 36 H 5.941490 4.880475 2.758627 2.181824 2.210455 37 H 9.280171 9.329307 7.023673 5.723076 5.842970 38 H 11.212148 10.989003 8.597732 7.384335 7.353503 39 H 13.429308 13.006057 10.618801 9.477100 9.300784 40 H 12.384487 11.373750 9.273024 8.416201 7.922953 41 H 9.912768 8.976122 6.844065 5.936542 5.481788 42 H 4.144966 2.665425 1.087058 2.177443 2.910824 43 H 3.901380 3.166774 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757726 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358885 1.332417 0.000000 21 C 2.635817 3.734199 4.061901 3.636021 2.650332 22 C 3.089249 4.138353 4.658943 4.589421 3.875578 23 C 4.716434 5.575373 6.319389 6.622348 6.135453 24 C 4.823217 5.569124 6.005615 6.185508 5.771762 25 C 6.079778 6.650964 6.899449 7.103540 6.838595 26 C 7.148097 7.703195 8.065652 8.383431 8.141273 27 C 8.356087 8.808118 9.037509 9.355286 9.204750 28 C 8.637543 8.994274 8.997952 9.221548 9.153030 29 C 7.788377 8.122696 7.979160 8.084461 8.025685 30 C 6.477162 6.911374 6.863715 6.943165 6.785744 31 C 10.003774 10.288752 10.209179 10.437006 10.436833 32 H 5.549847 6.165099 6.837452 6.435445 5.622506 33 H 5.552815 6.155683 6.029550 4.912432 3.901311 34 H 1.082984 2.110058 3.400789 3.840445 3.432865 35 H 3.303888 2.190824 1.088551 2.162303 3.331274 36 H 3.477959 4.390085 4.380173 3.704259 2.727368 37 H 5.537897 6.339838 7.173450 7.582868 7.140240 38 H 7.195806 7.822147 8.368211 8.753441 8.450764 39 H 9.216359 9.667299 9.968843 10.346837 10.198974 40 H 8.288008 8.536807 8.212782 8.232665 8.247342 41 H 5.933033 6.345950 6.148373 6.087865 5.927074 42 H 4.315274 5.254615 5.273151 4.257588 2.956519 43 H 4.670780 5.865176 6.283222 5.523014 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020648 2.507200 1.401372 27 C 7.285093 5.974886 4.404462 3.778445 2.422092 28 C 7.450745 6.306169 5.207416 4.267473 2.792396 29 C 6.488816 5.518154 4.955106 3.765077 2.422233 30 C 5.126968 4.131833 3.774136 2.485891 1.400732 31 C 8.831634 7.726844 6.621235 5.705456 4.230391 32 H 6.299060 7.326568 9.052292 9.464432 10.893420 33 H 5.004853 6.456656 8.791250 8.601193 9.775385 34 H 2.959507 3.056488 4.259514 4.668577 6.013083 35 H 4.878531 5.282685 6.697688 6.297032 7.005646 36 H 1.085497 2.132421 4.487383 3.914011 4.948107 37 H 4.931588 3.482930 1.080121 2.212841 2.945400 38 H 6.296683 4.842538 2.719403 2.734983 2.162687 39 H 8.230261 6.869665 5.065783 4.654204 3.406304 40 H 6.950398 6.155810 5.898610 4.635087 3.406622 41 H 4.470047 3.733614 4.042136 2.677024 2.147235 42 H 2.751390 4.143562 6.477291 6.201097 7.347418 43 H 3.086800 4.116132 6.092355 6.138942 7.417120 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916721 13.236437 13.617330 12.743346 11.368033 33 H 11.057345 12.179738 12.161527 11.017334 9.768099 34 H 6.935202 8.214509 8.668371 7.962446 6.634581 35 H 8.116876 8.972589 8.855212 7.858282 6.870038 36 H 6.270258 7.334715 7.315593 6.227766 4.936403 37 H 2.909419 4.244466 5.283006 5.313745 4.315811 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611577 9.726727 9.747614 8.659235 7.390360 43 H 8.515314 9.731446 9.979222 9.069450 7.753354 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064644 5.530144 6.128873 0.000000 35 H 9.980230 7.868284 7.020502 4.186042 0.000000 36 H 8.634862 6.864903 4.859383 3.970498 5.126487 37 H 6.625231 9.746615 9.768507 4.953100 7.493741 38 H 4.586467 11.771436 11.271258 6.822099 8.480842 39 H 2.674091 14.050134 13.159975 8.994051 9.885062 40 H 2.674128 13.217766 11.199115 8.582403 8.028772 41 H 4.600057 10.739630 8.883729 6.241549 6.196490 42 H 11.056256 5.194191 2.568072 4.799453 6.245788 43 H 11.341551 4.809059 3.515612 4.756484 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622012 2.243468 0.000000 39 H 8.335049 4.695110 2.459675 0.000000 40 H 6.548281 6.336507 4.959113 4.301787 0.000000 41 H 4.130402 4.790741 4.296397 4.958221 2.482534 42 H 2.486072 7.483299 8.843421 10.695973 8.924209 43 H 3.240734 6.969154 8.548199 10.602446 9.506650 41 42 43 41 H 0.000000 42 H 6.570503 0.000000 43 H 7.122594 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2476601430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000012 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1765 1269. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000077 -0.000000179 -0.000001086 2 9 0.000000097 0.000001528 0.000000058 3 9 0.000000185 0.000001366 0.000001035 4 8 -0.000000001 0.000000889 -0.000000864 5 1 -0.000000005 0.000001314 -0.000001008 6 7 0.000000106 0.000002639 0.000000021 7 7 0.000000035 0.000001973 -0.000000615 8 7 0.000000137 0.000001623 -0.000000111 9 7 -0.000000125 -0.000000705 0.000000002 10 7 -0.000000163 -0.000003801 0.000000723 11 6 0.000000121 0.000002638 -0.000000557 12 6 0.000000201 0.000001984 0.000000231 13 6 0.000000047 0.000001001 -0.000000119 14 6 0.000000066 0.000000762 -0.000000264 15 6 0.000000018 0.000000986 0.000000174 16 6 0.000000084 0.000001062 -0.000000023 17 6 0.000000117 0.000001444 0.000000295 18 6 0.000000206 0.000001218 0.000000932 19 6 0.000000210 0.000001284 0.000001195 20 6 0.000000055 0.000001149 0.000000805 21 6 0.000000049 0.000000226 0.000000028 22 6 -0.000000049 -0.000000268 -0.000000293 23 6 -0.000000105 -0.000000817 -0.000000951 24 6 -0.000000096 -0.000001064 -0.000000420 25 6 -0.000000118 -0.000001682 -0.000000159 26 6 -0.000000158 -0.000002083 -0.000000583 27 6 -0.000000207 -0.000002700 -0.000000332 28 6 -0.000000136 -0.000002782 0.000000283 29 6 -0.000000078 -0.000002382 0.000000672 30 6 -0.000000074 -0.000001885 0.000000442 31 6 -0.000000222 -0.000003403 0.000000715 32 1 0.000000091 0.000002940 -0.000000828 33 1 0.000000194 0.000001907 0.000000676 34 1 0.000000007 0.000001068 -0.000000546 35 1 0.000000169 0.000001198 0.000001201 36 1 0.000000036 0.000000052 0.000000407 37 1 -0.000000172 -0.000001071 -0.000001381 38 1 -0.000000211 -0.000002003 -0.000001029 39 1 -0.000000251 -0.000002980 -0.000000587 40 1 -0.000000060 -0.000002499 0.000001202 41 1 -0.000000024 -0.000001516 0.000000759 42 1 0.000000076 0.000000825 0.000000349 43 1 0.000000027 0.000000745 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000039 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 66 73 74 76 85 106 108 113 114 152 DE= -2.27D-12 DEPred=-5.03D-12 R= 4.52D-01 Trust test= 4.52D-01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00022 0.00221 0.00246 0.00334 0.00714 Eigenvalues --- 0.00966 0.01237 0.01519 0.01604 0.01712 Eigenvalues --- 0.01803 0.01860 0.01933 0.01997 0.02062 Eigenvalues --- 0.02093 0.02107 0.02144 0.02163 0.02175 Eigenvalues --- 0.02197 0.02206 0.02233 0.02271 0.02352 Eigenvalues --- 0.02498 0.02538 0.02579 0.02707 0.02863 Eigenvalues --- 0.03088 0.03559 0.04309 0.05290 0.05535 Eigenvalues --- 0.05737 0.05891 0.06637 0.06830 0.07568 Eigenvalues --- 0.07891 0.08291 0.09083 0.10561 0.11967 Eigenvalues --- 0.12900 0.13616 0.14442 0.14765 0.15723 Eigenvalues --- 0.15954 0.15990 0.15997 0.16041 0.16061 Eigenvalues --- 0.16147 0.17321 0.18604 0.20009 0.20596 Eigenvalues --- 0.21537 0.21990 0.22594 0.23012 0.23694 Eigenvalues --- 0.23953 0.24173 0.24460 0.24732 0.25081 Eigenvalues --- 0.25949 0.26513 0.27368 0.28768 0.28872 Eigenvalues --- 0.29904 0.30293 0.31483 0.32400 0.32907 Eigenvalues --- 0.33218 0.34219 0.34462 0.34681 0.34929 Eigenvalues --- 0.35028 0.35295 0.35343 0.35421 0.35470 Eigenvalues --- 0.35486 0.35555 0.35760 0.35933 0.36055 Eigenvalues --- 0.36209 0.37664 0.39965 0.40314 0.42283 Eigenvalues --- 0.42840 0.44212 0.45455 0.45912 0.46180 Eigenvalues --- 0.47093 0.47637 0.49102 0.49967 0.50555 Eigenvalues --- 0.51238 0.51480 0.51967 0.52577 0.54281 Eigenvalues --- 0.55651 0.56002 0.57247 0.59780 0.62281 Eigenvalues --- 0.64104 0.70421 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.24822080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15203069D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 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2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 -0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11754 0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 0.00000 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3.13837 -0.00000 0.00000 0.00001 0.00001 3.13838 D97 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13205 0.00000 0.00000 0.00001 0.00001 3.13207 D100 -0.00630 0.00000 0.00000 0.00001 0.00001 -0.00629 D101 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 0.00001 0.00001 3.13721 D104 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00238 0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.318657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636967 5.304862 7.292653 2 9 0 -1.112322 7.928901 3.839660 3 9 0 3.889893 9.619468 3.879532 4 8 0 3.111929 5.625448 4.902901 5 1 0 3.255985 5.387753 3.965292 6 7 0 5.261621 7.451542 0.951898 7 7 0 4.353200 6.048908 2.459957 8 7 0 4.952805 7.085690 3.083754 9 7 0 2.052658 7.543059 8.479019 10 7 0 -0.385763 9.409336 15.449984 11 6 0 4.561633 6.314344 1.182939 12 6 0 5.485897 7.911111 2.171134 13 6 0 4.938243 7.172788 4.535966 14 6 0 3.537428 6.927705 5.062589 15 6 0 2.418970 8.006983 4.925745 16 6 0 1.062366 7.512953 4.591977 17 6 0 0.117056 8.365544 4.153008 18 6 0 0.347507 9.796675 4.257203 19 6 0 1.635679 10.182242 4.203039 20 6 0 2.660490 9.346045 4.363895 21 6 0 3.072447 7.578958 6.295722 22 6 0 2.291793 6.919463 7.363204 23 6 0 1.000825 5.525838 8.868929 24 6 0 1.320382 6.766151 9.350009 25 6 0 0.952482 7.318226 10.667600 26 6 0 0.308872 6.531171 11.632045 27 6 0 -0.038660 7.064165 12.862963 28 6 0 0.260149 8.402515 13.146001 29 6 0 0.906723 9.198278 12.194205 30 6 0 1.248559 8.654619 10.964997 31 6 0 -0.097656 8.960198 14.422244 32 1 0 4.195722 5.665655 0.400345 33 1 0 6.012022 8.816007 2.438619 34 1 0 0.832105 6.462147 4.717037 35 1 0 -0.482309 10.433324 4.558909 36 1 0 3.700084 8.372158 6.689689 37 1 0 0.433188 4.738956 9.343550 38 1 0 0.080342 5.490921 11.427564 39 1 0 -0.536172 6.451674 13.606292 40 1 0 1.136056 10.233557 12.420376 41 1 0 1.748848 9.261401 10.219838 42 1 0 5.324495 8.148087 4.821092 43 1 0 5.582462 6.391173 4.947621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134912 0.000000 3 F 5.944821 5.280318 0.000000 4 O 2.826518 4.927542 4.195797 0.000000 5 H 3.701273 5.055227 4.279791 0.977937 0.000000 6 N 7.612590 7.013856 3.892632 4.854505 4.166815 7 N 5.593432 5.942211 3.870238 2.772733 1.976624 8 N 5.646323 6.169940 2.860608 2.971604 2.557205 9 N 2.567058 5.629353 5.370493 4.193793 5.144615 10 N 9.353084 11.726857 12.336967 11.738509 12.701716 11 C 6.848455 6.469832 4.318182 4.051462 3.210106 12 C 6.916412 6.805937 2.895571 4.280483 3.815606 13 C 4.689019 6.137253 2.741566 2.421637 2.518335 14 C 3.349411 4.911020 2.961325 1.379283 1.911733 15 C 3.676307 3.695362 2.420390 2.480407 2.912632 16 C 3.535461 2.338431 3.597206 2.803579 3.117879 17 C 4.640611 1.341721 3.985148 4.127921 4.330745 18 C 5.572525 2.407077 3.566866 5.045600 5.289900 19 C 5.773608 3.572268 2.345816 4.840816 5.066463 20 C 5.094741 4.064139 1.349370 3.786445 4.022633 21 C 2.868098 4.864873 3.266478 2.399522 3.204055 22 C 1.743763 5.002231 4.688275 2.898307 3.849884 23 C 1.714104 5.961011 7.070969 4.494002 5.399117 24 C 2.543286 6.134655 6.683557 4.928246 5.885721 25 C 3.989038 7.159407 7.746094 6.384392 7.345324 26 C 4.700850 8.043302 9.080901 7.345668 8.292887 27 C 6.077107 9.128007 10.132381 8.680939 9.635019 28 C 6.764079 9.418916 10.026140 9.153876 10.116780 29 C 6.302155 8.688285 8.843670 8.413748 9.367718 30 C 4.985764 7.541277 7.623083 7.028302 7.981105 31 C 8.197649 10.681020 11.290879 10.584889 11.548034 32 H 7.360796 6.717626 5.275501 4.631333 3.697187 33 H 7.418282 7.314790 2.687976 4.966176 4.656115 34 H 2.936138 2.588813 4.474389 2.435612 2.755836 35 H 6.185936 2.680740 4.498895 6.012698 6.307535 36 H 3.745440 5.610560 3.080389 3.329107 4.065247 37 H 2.444486 6.546538 8.100846 5.261262 6.108582 38 H 4.422125 8.058690 9.409058 7.195821 8.110539 39 H 6.774935 9.894505 11.146068 9.473135 10.414473 40 H 7.129971 9.164896 8.994817 9.036103 9.973181 41 H 4.922918 7.118182 6.701624 6.583916 7.509724 42 H 5.271660 6.514895 2.260439 3.356464 3.553952 43 H 4.716585 6.957895 3.798354 2.586864 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183115 6.614687 6.142387 0.000000 10 N 15.681849 14.229934 13.668331 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812649 15.414417 12 C 1.322135 2.198686 1.341038 7.191106 14.596195 13 C 3.609407 2.432117 1.454895 4.900139 12.347589 14 C 4.488321 2.865565 2.438040 3.775605 11.377516 15 C 4.917381 3.695323 3.265277 3.602105 10.981471 16 C 5.557669 4.185513 4.194377 4.011319 11.117088 17 C 6.127728 5.116457 5.115251 4.810136 11.356231 18 C 6.369710 5.772471 5.471306 5.080359 11.223460 19 C 5.583377 5.244779 4.673838 5.042139 11.453269 20 C 4.690069 4.166697 3.464488 4.533703 11.497174 21 C 5.776259 4.323711 3.754437 2.409988 9.955401 22 C 7.085748 5.389721 5.042054 1.300423 8.874952 23 C 9.194678 7.251685 7.177711 2.308151 7.766238 24 C 9.302225 7.562092 7.250004 1.377838 6.863457 25 C 10.629267 8.974489 8.577376 2.459842 5.388398 26 C 11.808571 10.035754 9.744069 3.742497 4.831460 27 C 13.042872 11.337624 10.979441 4.880770 3.508986 28 C 13.214206 11.682640 11.180513 5.072719 2.596001 29 C 12.182188 10.795940 10.189903 4.225580 3.509296 30 C 10.854225 9.421477 8.848557 2.839406 4.832775 31 C 14.575599 13.091296 12.553178 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566350 16.170862 33 H 2.152953 3.226296 2.128882 7.333717 14.511351 34 H 5.897099 4.202771 4.476224 4.100076 11.196663 35 H 7.409067 6.856445 6.551579 5.490624 10.939533 36 H 6.017323 4.869772 4.028285 2.569654 9.721761 37 H 10.054437 8.029092 8.069643 3.351580 7.731213 38 H 11.850285 9.949203 9.793026 4.098197 5.634810 39 H 13.955207 12.178216 11.885059 5.846545 3.488493 40 H 12.501435 11.272588 10.566416 4.859345 3.489097 41 H 10.075211 8.793094 8.119283 2.464843 5.650918 42 H 3.931894 3.305288 2.070069 4.944836 12.131411 43 H 4.146459 2.795837 2.086342 5.124171 12.451049 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481602 2.537218 0.000000 14 C 4.059174 3.622724 1.516470 0.000000 15 C 4.632994 4.123483 2.682264 1.560293 0.000000 16 C 5.030216 5.058323 3.891178 2.586488 1.481837 17 C 5.725644 5.740974 4.981281 3.820165 2.454485 18 C 6.271889 5.857481 5.295030 4.365229 2.817961 19 C 5.713393 4.910280 4.480467 3.866198 2.422314 20 C 4.787906 3.853591 3.152905 2.665626 1.472106 21 C 5.473342 4.790333 2.596711 1.470018 1.577046 22 C 6.611658 6.176022 3.880869 2.616200 2.672092 23 C 8.507382 8.406298 6.081963 4.784120 4.869899 24 C 8.798345 8.378466 6.035668 4.829427 4.724476 25 C 10.197674 9.648486 7.314669 6.184707 5.966060 26 C 11.283475 10.872656 8.496887 7.330659 7.183661 27 C 12.575687 12.064545 9.701559 8.582124 8.362313 28 C 12.883248 12.165428 9.875702 8.846309 8.508206 29 C 11.955059 11.094484 8.888441 7.933225 7.519082 30 C 10.589712 9.789783 7.559234 6.561979 6.185617 31 C 14.282462 13.504308 11.238042 10.244413 9.870436 32 H 1.080343 3.137247 4.463872 4.874694 5.396102 33 H 3.152567 1.080367 2.872636 4.071182 4.444136 34 H 5.140143 5.498990 4.171110 2.766753 2.224459 35 H 7.335156 6.905251 6.325661 5.357363 3.799884 36 H 5.941478 4.880474 2.758631 2.181824 2.210453 37 H 9.280166 9.329308 7.023669 5.723072 5.842973 38 H 11.212151 10.989033 8.597791 7.384355 7.353461 39 H 13.429303 13.006079 10.618852 9.477113 9.300738 40 H 12.384458 11.373734 9.273017 8.416191 7.922940 41 H 9.912742 8.976104 6.844044 5.936528 5.481792 42 H 4.144965 2.665424 1.087058 2.177444 2.910831 43 H 3.901388 3.166768 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635816 3.734203 4.061911 3.636030 2.650333 22 C 3.089242 4.138355 4.658952 4.589429 3.875576 23 C 4.716432 5.575382 6.319405 6.622361 6.135454 24 C 4.823190 5.569100 6.005600 6.185499 5.771748 25 C 6.079736 6.650919 6.899412 7.103513 6.838570 26 C 7.148021 7.703098 8.065563 8.383368 8.141230 27 C 8.356009 8.808016 9.037413 9.355218 9.204702 28 C 8.637488 8.994208 8.997891 9.221501 9.152993 29 C 7.788352 8.122676 7.979148 8.084448 8.025665 30 C 6.477149 6.911371 6.863722 6.943167 6.785732 31 C 10.003715 10.288679 10.209109 10.436953 10.436792 32 H 5.549794 6.165014 6.837356 6.435361 5.622450 33 H 5.552837 6.155702 6.029568 4.912450 3.901333 34 H 1.082984 2.110059 3.400788 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390089 4.380183 3.704268 2.727367 37 H 5.537904 6.339859 7.173478 7.582889 7.140246 38 H 7.195710 7.822018 8.368092 8.753361 8.450714 39 H 9.216263 9.667170 9.968719 10.346749 10.198918 40 H 8.288000 8.536814 8.212799 8.232671 8.247330 41 H 5.933055 6.346001 6.148438 6.087908 5.927084 42 H 4.315279 5.254621 5.273161 4.257599 2.956528 43 H 4.670775 5.865169 6.283221 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613732 2.216876 1.368185 0.000000 25 C 4.865753 3.587729 2.539726 1.475189 0.000000 26 C 6.100127 4.722896 3.020646 2.507201 1.401372 27 C 7.285098 5.974889 4.404462 3.778446 2.422092 28 C 7.450745 6.306169 5.207420 4.267474 2.792397 29 C 6.488811 5.518151 4.955112 3.765077 2.422233 30 C 5.126962 4.131830 3.774141 2.485891 1.400733 31 C 8.831632 7.726843 6.621238 5.705457 4.230391 32 H 6.299043 7.326554 9.052284 9.464416 10.893398 33 H 5.004862 6.456665 8.791257 8.601205 9.775399 34 H 2.959500 3.056472 4.259501 4.668540 6.013033 35 H 4.878546 5.282701 6.697714 6.297023 7.005610 36 H 1.085497 2.132423 4.487385 3.914019 4.948117 37 H 4.931587 3.482929 1.080120 2.212843 2.945405 38 H 6.296697 4.842548 2.719397 2.734985 2.162688 39 H 8.230269 6.869669 5.065781 4.654205 3.406304 40 H 6.950388 6.155805 5.898617 4.635087 3.406622 41 H 4.470035 3.733607 4.042143 2.677024 2.147235 42 H 2.751393 4.143565 6.477291 6.201109 7.347436 43 H 3.086808 4.116143 6.092360 6.138970 7.417162 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916703 13.236415 13.617302 12.743316 11.368006 33 H 11.057373 12.179765 12.161541 11.017336 9.768099 34 H 6.935119 8.214425 8.668310 7.962414 6.634559 35 H 8.116774 8.972479 8.855145 7.858276 6.870055 36 H 6.270282 7.334737 7.315603 6.227764 4.936397 37 H 2.909415 4.244468 5.283015 5.313758 4.315824 38 H 1.084508 2.132986 3.385666 3.874938 3.404069 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874163 3.393574 2.147390 1.083391 42 H 8.611618 9.726767 9.747638 8.659238 7.390358 43 H 8.515390 9.731524 9.979276 9.069474 7.753367 31 32 33 34 35 31 C 0.000000 32 H 15.029995 0.000000 33 H 13.451997 4.168720 0.000000 34 H 10.064579 5.530113 6.128898 0.000000 35 H 9.980152 7.868182 7.020518 4.186041 0.000000 36 H 8.634872 6.864886 4.859389 3.970491 5.126503 37 H 6.625240 9.746608 9.768512 4.953095 7.493781 38 H 4.586466 11.771425 11.271299 6.821994 8.480704 39 H 2.674091 14.050113 13.160009 8.993950 9.884916 40 H 2.674128 13.217732 11.199106 8.582386 8.028803 41 H 4.600056 10.739601 8.883716 6.241559 6.196578 42 H 11.056281 5.194190 2.568072 4.799457 6.245800 43 H 11.341609 4.809069 3.515600 4.756479 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622048 2.243449 0.000000 39 H 8.335077 4.695107 2.459673 0.000000 40 H 6.548268 6.336523 4.959113 4.301788 0.000000 41 H 4.130379 4.790757 4.296398 4.958220 2.482532 42 H 2.486076 7.483293 8.843480 10.696025 8.924198 43 H 3.240748 6.969148 8.548300 10.602542 9.506655 41 42 43 41 H 0.000000 42 H 6.570478 0.000000 43 H 7.122575 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276241 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2496245442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000143 -0.000089 0.000060 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1761 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000000295 -0.000001148 2 9 0.000000364 0.000001660 0.000000165 3 9 0.000000412 0.000001350 0.000000786 4 8 -0.000000022 0.000001000 -0.000000575 5 1 0.000000078 0.000001268 -0.000001223 6 7 0.000000266 0.000002783 0.000000174 7 7 -0.000000017 0.000001827 -0.000000684 8 7 0.000000223 0.000001662 0.000000134 9 7 -0.000000001 -0.000000851 -0.000000008 10 7 -0.000000113 -0.000003861 0.000000662 11 6 0.000000190 0.000002634 -0.000000295 12 6 0.000000022 0.000001978 -0.000000229 13 6 0.000000011 0.000000985 -0.000000258 14 6 -0.000000183 0.000000659 -0.000000408 15 6 0.000000193 0.000000946 0.000000257 16 6 -0.000000044 0.000001126 -0.000000170 17 6 -0.000000219 0.000001143 0.000000222 18 6 0.000000418 0.000001303 0.000000853 19 6 0.000000026 0.000001412 0.000001262 20 6 -0.000000063 0.000001178 0.000001080 21 6 0.000000001 0.000000334 -0.000000046 22 6 -0.000000113 -0.000000132 -0.000000048 23 6 -0.000000047 -0.000000799 -0.000001191 24 6 -0.000000093 -0.000000971 -0.000000352 25 6 -0.000000163 -0.000001695 -0.000000209 26 6 -0.000000091 -0.000001988 -0.000000572 27 6 -0.000000162 -0.000002666 -0.000000377 28 6 -0.000000124 -0.000002796 0.000000296 29 6 -0.000000092 -0.000002507 0.000000557 30 6 -0.000000142 -0.000001900 0.000000447 31 6 -0.000000334 -0.000003323 0.000000907 32 1 0.000000149 0.000002894 -0.000000842 33 1 0.000000193 0.000001943 0.000000668 34 1 0.000000026 0.000001005 -0.000000553 35 1 0.000000154 0.000001143 0.000001247 36 1 0.000000092 0.000000016 0.000000514 37 1 -0.000000190 -0.000001019 -0.000001300 38 1 -0.000000176 -0.000002022 -0.000001039 39 1 -0.000000229 -0.000002956 -0.000000536 40 1 -0.000000078 -0.000002485 0.000001246 41 1 -0.000000006 -0.000001548 0.000000683 42 1 0.000000034 0.000000858 0.000000366 43 1 0.000000066 0.000000707 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 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 0.000000302 RMS 0.000000076 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 66 73 74 76 85 106 108 113 114 153 DE= 3.41D-11 DEPred=-2.32D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00021 0.00202 0.00233 0.00323 0.00738 Eigenvalues --- 0.00938 0.01219 0.01503 0.01598 0.01715 Eigenvalues --- 0.01807 0.01864 0.01929 0.02003 0.02059 Eigenvalues --- 0.02092 0.02105 0.02143 0.02161 0.02174 Eigenvalues --- 0.02195 0.02206 0.02234 0.02273 0.02357 Eigenvalues --- 0.02475 0.02536 0.02581 0.02713 0.02844 Eigenvalues --- 0.03057 0.03488 0.04284 0.05272 0.05544 Eigenvalues --- 0.05742 0.05882 0.06643 0.06829 0.07559 Eigenvalues --- 0.07874 0.08238 0.09103 0.10493 0.12097 Eigenvalues --- 0.12873 0.13634 0.14472 0.14727 0.15573 Eigenvalues --- 0.15940 0.15963 0.15997 0.16019 0.16066 Eigenvalues --- 0.16120 0.17298 0.18615 0.20019 0.20635 Eigenvalues --- 0.21534 0.21918 0.22557 0.22806 0.23362 Eigenvalues --- 0.23957 0.24184 0.24468 0.24678 0.25048 Eigenvalues --- 0.25939 0.26145 0.27320 0.28456 0.29081 Eigenvalues --- 0.29888 0.30370 0.31553 0.32478 0.32940 Eigenvalues --- 0.33146 0.34195 0.34486 0.34714 0.34955 Eigenvalues --- 0.35010 0.35291 0.35351 0.35421 0.35472 Eigenvalues --- 0.35497 0.35544 0.35763 0.35937 0.36095 Eigenvalues --- 0.36231 0.37891 0.40251 0.40549 0.42212 Eigenvalues --- 0.42894 0.43246 0.45525 0.45918 0.46156 Eigenvalues --- 0.47101 0.47265 0.48978 0.49278 0.50322 Eigenvalues --- 0.51268 0.51530 0.52018 0.52618 0.54263 Eigenvalues --- 0.55801 0.56205 0.57479 0.59838 0.63125 Eigenvalues --- 0.64103 0.71264 1.29851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.70020384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11925 0.88075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 -0.00000 0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 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-0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 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 0.000061 0.000004 NO Predicted change in Energy=-5.068096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636897 5.304885 7.292630 2 9 0 -1.112312 7.928943 3.839608 3 9 0 3.889917 9.619465 3.879545 4 8 0 3.111901 5.625449 4.902898 5 1 0 3.255967 5.387752 3.965291 6 7 0 5.261647 7.451525 0.951916 7 7 0 4.353207 6.048894 2.459967 8 7 0 4.952810 7.085673 3.083769 9 7 0 2.052645 7.543060 8.479019 10 7 0 -0.385720 9.409312 15.450011 11 6 0 4.561654 6.314329 1.182951 12 6 0 5.485914 7.911093 2.171154 13 6 0 4.938235 7.172771 4.535981 14 6 0 3.537412 6.927701 5.062590 15 6 0 2.418967 8.006992 4.925738 16 6 0 1.062362 7.512975 4.591953 17 6 0 0.117066 8.365575 4.152971 18 6 0 0.347529 9.796703 4.257169 19 6 0 1.635705 10.182261 4.203023 20 6 0 2.660505 9.346053 4.363892 21 6 0 3.072427 7.578958 6.295720 22 6 0 2.291761 6.919470 7.363196 23 6 0 1.000766 5.525860 8.868911 24 6 0 1.320357 6.766159 9.350005 25 6 0 0.952476 7.318226 10.667603 26 6 0 0.308968 6.531137 11.632088 27 6 0 -0.038553 7.064125 12.863013 28 6 0 0.260168 8.402501 13.146017 29 6 0 0.906644 9.198297 12.194182 30 6 0 1.248469 8.654644 10.964968 31 6 0 -0.097624 8.960177 14.422266 32 1 0 4.195747 5.665642 0.400353 33 1 0 6.012040 8.815987 2.438644 34 1 0 0.832090 6.462170 4.717009 35 1 0 -0.482286 10.433359 4.558862 36 1 0 3.700070 8.372151 6.689692 37 1 0 0.433105 4.738991 9.343525 38 1 0 0.080518 5.490864 11.427636 39 1 0 -0.535984 6.451608 13.606373 40 1 0 1.135911 10.233596 12.420328 41 1 0 1.748683 9.261452 10.219778 42 1 0 5.324493 8.148066 4.821112 43 1 0 5.582443 6.391149 4.947642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134899 0.000000 3 F 5.944817 5.280317 0.000000 4 O 2.826521 4.927539 4.195797 0.000000 5 H 3.701276 5.055226 4.279794 0.977938 0.000000 6 N 7.612591 7.013847 3.892636 4.854504 4.166814 7 N 5.593436 5.942212 3.870247 2.772734 1.976624 8 N 5.646326 6.169935 2.860611 2.971604 2.557205 9 N 2.567059 5.629386 5.370492 4.193793 5.144617 10 N 9.353082 11.726929 12.336974 11.738508 12.701717 11 C 6.848457 6.469829 4.318190 4.051461 3.210105 12 C 6.916413 6.805926 2.895572 4.280481 3.815604 13 C 4.689024 6.137250 2.741566 2.421637 2.518334 14 C 3.349413 4.911019 2.961325 1.379283 1.911733 15 C 3.676302 3.695361 2.420389 2.480408 2.912636 16 C 3.535451 2.338431 3.597206 2.803578 3.117881 17 C 4.640600 1.341721 3.985148 4.127919 4.330745 18 C 5.572515 2.407077 3.566865 5.045599 5.289901 19 C 5.773601 3.572269 2.345816 4.840817 5.066466 20 C 5.094734 4.064138 1.349370 3.786446 4.022636 21 C 2.868098 4.864875 3.266475 2.399522 3.204055 22 C 1.743763 5.002241 4.688273 2.898308 3.849885 23 C 1.714104 5.961023 7.070967 4.494004 5.399120 24 C 2.543286 6.134689 6.683556 4.928246 5.885723 25 C 3.989037 7.159458 7.746096 6.384391 7.345325 26 C 4.700849 8.043422 9.080908 7.345659 8.292884 27 C 6.077106 9.128127 10.132390 8.680932 9.635017 28 C 6.764077 9.418981 10.026145 9.153875 10.116782 29 C 6.302153 8.688288 8.843670 8.413753 9.367723 30 C 4.985762 7.541265 7.623080 7.028307 7.981110 31 C 8.197648 10.681090 11.290887 10.584888 11.548036 32 H 7.360798 6.717626 5.275511 4.631333 3.697187 33 H 7.418282 7.314776 2.687969 4.966174 4.656113 34 H 2.936128 2.588813 4.474389 2.435610 2.755837 35 H 6.185925 2.680739 4.498895 6.012698 6.307536 36 H 3.745442 5.610564 3.080384 3.329106 4.065247 37 H 2.444487 6.546541 8.100843 5.261267 6.108588 38 H 4.422123 8.058860 9.409067 7.195805 8.110530 39 H 6.774934 9.894663 11.146080 9.473125 10.414468 40 H 7.129969 9.164861 8.994814 9.036111 9.973189 41 H 4.922916 7.118106 6.701613 6.583927 7.509732 42 H 5.271665 6.514892 2.260436 3.356463 3.553951 43 H 4.716596 6.957894 3.798354 2.586866 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183114 6.614688 6.142384 0.000000 10 N 15.681850 14.229936 13.668326 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812651 15.414422 12 C 1.322135 2.198686 1.341038 7.191101 14.596190 13 C 3.609407 2.432117 1.454894 4.900131 12.347577 14 C 4.488320 2.865566 2.438040 3.775604 11.377515 15 C 4.917381 3.695329 3.265278 3.602115 10.981488 16 C 5.557665 4.185517 4.194376 4.011340 11.117125 17 C 6.127720 5.116460 5.115248 4.810165 11.356288 18 C 6.369703 5.772474 5.471303 5.080389 11.223522 19 C 5.583375 5.244786 4.673839 5.042159 11.453311 20 C 4.690070 4.166704 3.464490 4.533712 11.497196 21 C 5.776258 4.323712 3.754437 2.409988 9.955402 22 C 7.085748 5.389723 5.042053 1.300423 8.874953 23 C 9.194678 7.251689 7.177711 2.308151 7.766235 24 C 9.302225 7.562094 7.250001 1.377838 6.863456 25 C 10.629266 8.974490 8.577371 2.459842 5.388398 26 C 11.808565 10.035748 9.744051 3.742492 4.831461 27 C 13.042868 11.337619 10.979425 4.880767 3.508987 28 C 13.214206 11.682641 11.180508 5.072720 2.596002 29 C 12.182192 10.795947 10.189910 4.225585 3.509295 30 C 10.854229 9.421484 8.848565 2.839412 4.832774 31 C 14.575601 13.091298 12.553174 6.477196 1.158007 32 H 2.151683 2.100877 3.128954 8.566354 16.170872 33 H 2.152953 3.226296 2.128882 7.333709 14.511342 34 H 5.897095 4.202773 4.476222 4.100097 11.196697 35 H 7.409059 6.856448 6.551577 5.490659 10.939612 36 H 6.017321 4.869773 4.028283 2.569648 9.721757 37 H 10.054440 8.029098 8.069647 3.351579 7.731206 38 H 11.850274 9.949188 9.792995 4.098187 5.634813 39 H 13.955201 12.178207 11.885037 5.846540 3.488494 40 H 12.501443 11.272600 10.566431 4.859352 3.489095 41 H 10.075218 8.793108 8.119302 2.464854 5.650917 42 H 3.931895 3.305287 2.070069 4.944826 12.131396 43 H 4.146460 2.795833 2.086342 5.124158 12.451025 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059174 3.622723 1.516470 0.000000 15 C 4.632998 4.123480 2.682265 1.560294 0.000000 16 C 5.030217 5.058317 3.891177 2.586487 1.481837 17 C 5.725643 5.740964 4.981279 3.820164 2.454485 18 C 6.271888 5.857472 5.295029 4.365230 2.817961 19 C 5.713397 4.910275 4.480468 3.866200 2.422315 20 C 4.787911 3.853588 3.152906 2.665627 1.472106 21 C 5.473343 4.790331 2.596710 1.470018 1.577046 22 C 6.611659 6.176020 3.880867 2.616200 2.672094 23 C 8.507384 8.406297 6.081962 4.784121 4.869900 24 C 8.798347 8.378462 6.035660 4.829425 4.724484 25 C 10.197676 9.648481 7.314658 6.184705 5.966072 26 C 11.283475 10.872640 8.496855 7.330649 7.183688 27 C 12.575688 12.064531 9.701529 8.582117 8.362340 28 C 12.883252 12.165423 9.875691 8.846307 8.508222 29 C 11.955065 11.094489 8.888449 7.933231 7.519083 30 C 10.589717 9.789788 7.559245 6.561985 6.185614 31 C 14.282466 13.504304 11.238031 10.244412 9.870453 32 H 1.080343 3.137247 4.463871 4.874695 5.396107 33 H 3.152567 1.080367 2.872636 4.071180 4.444130 34 H 5.140143 5.498984 4.171109 2.766752 2.224459 35 H 7.335155 6.905243 6.325662 5.357364 3.799884 36 H 5.941478 4.880471 2.758630 2.181823 2.210453 37 H 9.280171 9.329309 7.023671 5.723074 5.842972 38 H 11.212147 10.989006 8.597740 7.384336 7.353497 39 H 13.429303 13.006059 10.618812 9.477101 9.300773 40 H 12.384466 11.373746 9.273038 8.416201 7.922934 41 H 9.912748 8.976119 6.844076 5.936542 5.481771 42 H 4.144964 2.665425 1.087058 2.177443 2.910830 43 H 3.901385 3.166769 1.093344 2.117369 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757730 2.368357 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635818 3.734206 4.061915 3.636033 2.650332 22 C 3.089249 4.138364 4.658960 4.589434 3.875578 23 C 4.716439 5.575392 6.319414 6.622366 6.135455 24 C 4.823210 5.569129 6.005628 6.185517 5.771756 25 C 6.079764 6.650961 6.899455 7.103541 6.838583 26 C 7.148085 7.703193 8.065659 8.383433 8.141263 27 C 8.356071 8.808111 9.037510 9.355284 9.204736 28 C 8.637522 8.994260 8.997947 9.221540 9.153012 29 C 7.788354 8.122680 7.979153 8.084451 8.025666 30 C 6.477142 6.911362 6.863713 6.943159 6.785727 31 C 10.003751 10.288735 10.209170 10.436994 10.436813 32 H 5.549797 6.165015 6.837358 6.435367 5.622457 33 H 5.552827 6.155689 6.029554 4.912438 3.901325 34 H 1.082984 2.110058 3.400788 3.840449 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331273 36 H 3.477959 4.390092 4.380188 3.704271 2.727366 37 H 5.537905 6.339861 7.173478 7.582888 7.140243 38 H 7.195798 7.822151 8.368222 8.753447 8.450757 39 H 9.216343 9.667293 9.968845 10.346835 10.198961 40 H 8.287982 8.536787 8.212770 8.232650 8.247320 41 H 5.933012 6.345937 6.148369 6.087857 5.927055 42 H 4.315277 5.254619 5.273159 4.257598 2.956528 43 H 4.670774 5.865168 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020648 2.507199 1.401372 27 C 7.285094 5.974886 4.404462 3.778445 2.422092 28 C 7.450745 6.306169 5.207416 4.267474 2.792397 29 C 6.488816 5.518154 4.955107 3.765077 2.422233 30 C 5.126968 4.131833 3.774136 2.485891 1.400732 31 C 8.831634 7.726844 6.621235 5.705456 4.230391 32 H 6.299045 7.326557 9.052288 9.464421 10.893405 33 H 5.004858 6.456661 8.791254 8.601197 9.775390 34 H 2.959502 3.056480 4.259510 4.668561 6.013060 35 H 4.878551 5.282711 6.697725 6.297057 7.005663 36 H 1.085497 2.132422 4.487383 3.914014 4.948111 37 H 4.931587 3.482929 1.080121 2.212842 2.945401 38 H 6.296683 4.842538 2.719403 2.734982 2.162687 39 H 8.230262 6.869665 5.065783 4.654204 3.406304 40 H 6.950397 6.155810 5.898610 4.635087 3.406622 41 H 4.470047 3.733614 4.042136 2.677024 2.147235 42 H 2.751391 4.143562 6.477288 6.201100 7.347423 43 H 3.086807 4.116141 6.092359 6.138958 7.417144 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722665 32 H 11.916711 13.236424 13.617310 12.743322 11.368010 33 H 11.057350 12.179744 12.161532 11.017339 9.768103 34 H 6.935181 8.214484 8.668342 7.962416 6.634553 35 H 8.116893 8.972601 8.855216 7.858284 6.870046 36 H 6.270261 7.334720 7.315598 6.227773 4.936408 37 H 2.909419 4.244467 5.283007 5.313747 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611582 9.726734 9.747624 8.659246 7.390369 43 H 8.515336 9.731474 9.979254 9.069483 7.753383 31 32 33 34 35 31 C 0.000000 32 H 15.030005 0.000000 33 H 13.451989 4.168720 0.000000 34 H 10.064613 5.530114 6.128890 0.000000 35 H 9.980229 7.868183 7.020505 4.186040 0.000000 36 H 8.634868 6.864887 4.859384 3.970493 5.126511 37 H 6.625232 9.746614 9.768511 4.953098 7.493782 38 H 4.586468 11.771432 11.271263 6.822082 8.480864 39 H 2.674091 14.050124 13.159981 8.994027 9.885074 40 H 2.674128 13.217738 11.199119 8.582370 8.028768 41 H 4.600057 10.739603 8.883733 6.241521 6.196496 42 H 11.056267 5.194189 2.568072 4.799455 6.245800 43 H 11.341586 4.809066 3.515603 4.756478 7.298735 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622015 2.243468 0.000000 39 H 8.335053 4.695111 2.459675 0.000000 40 H 6.548287 6.336509 4.959113 4.301787 0.000000 41 H 4.130408 4.790743 4.296397 4.958220 2.482533 42 H 2.486073 7.483294 8.843424 10.695979 8.924222 43 H 3.240746 6.969153 8.548217 10.602473 9.506686 41 42 43 41 H 0.000000 42 H 6.570513 0.000000 43 H 7.122624 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276231 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2488083569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000103 0.000071 -0.000048 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1771 1309. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000000104 -0.000001050 2 9 0.000000288 0.000001655 0.000000068 3 9 0.000000404 0.000001352 0.000000880 4 8 -0.000000078 0.000000840 -0.000000618 5 1 0.000000045 0.000001319 -0.000001160 6 7 0.000000134 0.000002545 0.000000375 7 7 0.000000056 0.000001929 -0.000000805 8 7 0.000000252 0.000001751 0.000000031 9 7 0.000000001 -0.000000747 -0.000000221 10 7 -0.000000177 -0.000003924 0.000000709 11 6 0.000000122 0.000002482 -0.000000663 12 6 0.000000125 0.000002193 -0.000000026 13 6 0.000000134 0.000000901 -0.000000187 14 6 -0.000000127 0.000001040 -0.000000284 15 6 0.000000177 0.000000672 0.000000138 16 6 0.000000088 0.000001173 -0.000000103 17 6 -0.000000194 0.000001239 0.000000330 18 6 0.000000308 0.000001393 0.000000964 19 6 0.000000047 0.000001132 0.000001234 20 6 -0.000000019 0.000001256 0.000000977 21 6 -0.000000039 0.000000268 0.000000011 22 6 0.000000031 -0.000000033 -0.000000174 23 6 -0.000000139 -0.000001107 -0.000001061 24 6 -0.000000100 -0.000001054 -0.000000414 25 6 -0.000000175 -0.000001720 -0.000000196 26 6 -0.000000238 -0.000002150 -0.000000333 27 6 -0.000000191 -0.000002812 -0.000000477 28 6 -0.000000172 -0.000002792 0.000000427 29 6 -0.000000041 -0.000002470 0.000000546 30 6 -0.000000064 -0.000001646 0.000000537 31 6 -0.000000163 -0.000003236 0.000000625 32 1 0.000000106 0.000002893 -0.000000828 33 1 0.000000190 0.000001912 0.000000678 34 1 0.000000026 0.000001032 -0.000000522 35 1 0.000000161 0.000001155 0.000001213 36 1 0.000000053 -0.000000009 0.000000421 37 1 -0.000000198 -0.000001020 -0.000001306 38 1 -0.000000227 -0.000001977 -0.000001029 39 1 -0.000000268 -0.000002982 -0.000000594 40 1 -0.000000031 -0.000002466 0.000001218 41 1 0.000000004 -0.000001538 0.000000748 42 1 0.000000096 0.000000871 0.000000369 43 1 -0.000000029 0.000000786 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003924 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000059 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 66 73 74 76 85 106 108 113 114 154 DE= 1.00D-11 DEPred=-5.07D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00026 0.00194 0.00300 0.00348 0.00704 Eigenvalues --- 0.00947 0.01235 0.01511 0.01600 0.01704 Eigenvalues --- 0.01797 0.01857 0.01931 0.01994 0.02065 Eigenvalues --- 0.02093 0.02107 0.02143 0.02159 0.02175 Eigenvalues --- 0.02196 0.02206 0.02233 0.02275 0.02356 Eigenvalues --- 0.02486 0.02541 0.02580 0.02706 0.02840 Eigenvalues --- 0.03087 0.03589 0.04307 0.05317 0.05577 Eigenvalues --- 0.05706 0.05897 0.06641 0.06827 0.07567 Eigenvalues --- 0.07902 0.08285 0.09079 0.10512 0.11943 Eigenvalues --- 0.12986 0.13533 0.14444 0.14761 0.15770 Eigenvalues --- 0.15952 0.15995 0.15997 0.16046 0.16072 Eigenvalues --- 0.16134 0.17356 0.18611 0.19991 0.20676 Eigenvalues --- 0.21564 0.22018 0.22612 0.23025 0.23815 Eigenvalues --- 0.23962 0.24192 0.24497 0.24705 0.25112 Eigenvalues --- 0.25932 0.26494 0.27350 0.28232 0.28803 Eigenvalues --- 0.29879 0.30375 0.31470 0.32415 0.32888 Eigenvalues --- 0.33188 0.34227 0.34456 0.34743 0.34960 Eigenvalues --- 0.35055 0.35295 0.35339 0.35423 0.35469 Eigenvalues --- 0.35484 0.35550 0.35764 0.35934 0.36002 Eigenvalues --- 0.36200 0.37850 0.40142 0.40368 0.42274 Eigenvalues --- 0.42836 0.44281 0.45566 0.45910 0.46240 Eigenvalues --- 0.47163 0.47661 0.49254 0.50030 0.50723 Eigenvalues --- 0.51338 0.51515 0.52093 0.52994 0.54267 Eigenvalues --- 0.55813 0.56092 0.57399 0.59891 0.62658 Eigenvalues --- 0.64263 0.70646 1.30036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.24967680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73186 0.26814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 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0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 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 0.000025 0.000004 NO Predicted change in Energy=-1.423258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636900 5.304890 7.292627 2 9 0 -1.112324 7.928933 3.839626 3 9 0 3.889896 9.619468 3.879518 4 8 0 3.111909 5.625455 4.902899 5 1 0 3.255983 5.387752 3.965294 6 7 0 5.261652 7.451513 0.951913 7 7 0 4.353232 6.048881 2.459974 8 7 0 4.952816 7.085677 3.083768 9 7 0 2.052645 7.543064 8.479017 10 7 0 -0.385715 9.409305 15.450013 11 6 0 4.561678 6.314307 1.182956 12 6 0 5.485907 7.911097 2.171147 13 6 0 4.938234 7.172787 4.535979 14 6 0 3.537413 6.927710 5.062587 15 6 0 2.418962 8.006992 4.925732 16 6 0 1.062358 7.512970 4.591953 17 6 0 0.117054 8.365568 4.152983 18 6 0 0.347513 9.796697 4.257186 19 6 0 1.635686 10.182257 4.203029 20 6 0 2.660492 9.346054 4.363885 21 6 0 3.072424 7.578966 6.295716 22 6 0 2.291761 6.919476 7.363193 23 6 0 1.000770 5.525861 8.868908 24 6 0 1.320358 6.766161 9.350002 25 6 0 0.952477 7.318227 10.667601 26 6 0 0.308933 6.531148 11.632071 27 6 0 -0.038586 7.064135 12.862996 28 6 0 0.260172 8.402500 13.146017 29 6 0 0.906683 9.198286 12.194197 30 6 0 1.248506 8.654634 10.964981 31 6 0 -0.097619 8.960175 14.422267 32 1 0 4.195785 5.665606 0.400363 33 1 0 6.012018 8.816003 2.438629 34 1 0 0.832092 6.462164 4.717005 35 1 0 -0.482301 10.433349 4.558892 36 1 0 3.700063 8.372163 6.689688 37 1 0 0.433113 4.738990 9.343523 38 1 0 0.080450 5.490885 11.427605 39 1 0 -0.536046 6.451626 13.606345 40 1 0 1.135978 10.233576 12.420355 41 1 0 1.748746 9.261433 10.219804 42 1 0 5.324484 8.148087 4.821104 43 1 0 5.582448 6.391174 4.947649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134886 0.000000 3 F 5.944821 5.280313 0.000000 4 O 2.826520 4.927546 4.195797 0.000000 5 H 3.701276 5.055245 4.279793 0.977938 0.000000 6 N 7.612587 7.013871 3.892636 4.854500 4.166807 7 N 5.593435 5.942250 3.870255 2.772734 1.976622 8 N 5.646325 6.169953 2.860614 2.971602 2.557201 9 N 2.567058 5.629376 5.370506 4.193791 5.144617 10 N 9.353082 11.726916 12.336992 11.738506 12.701718 11 C 6.848454 6.469869 4.318197 4.051459 3.210101 12 C 6.916410 6.805938 2.895568 4.280478 3.815599 13 C 4.689025 6.137257 2.741569 2.421638 2.518333 14 C 3.349414 4.911021 2.961327 1.379283 1.911734 15 C 3.676298 3.695362 2.420391 2.480407 2.912639 16 C 3.535444 2.338431 3.597203 2.803581 3.117891 17 C 4.640587 1.341720 3.985146 4.127923 4.330761 18 C 5.572500 2.407077 3.566865 5.045602 5.289915 19 C 5.773589 3.572266 2.345817 4.840816 5.066474 20 C 5.094731 4.064138 1.349371 3.786446 4.022641 21 C 2.868098 4.864871 3.266484 2.399522 3.204057 22 C 1.743764 5.002232 4.688282 2.898307 3.849886 23 C 1.714104 5.961007 7.070975 4.494003 5.399120 24 C 2.543286 6.134674 6.683568 4.928244 5.885723 25 C 3.989037 7.159442 7.746110 6.384389 7.345325 26 C 4.700849 8.043381 9.080920 7.345660 8.292884 27 C 6.077106 9.128089 10.132403 8.680932 9.635017 28 C 6.764078 9.418967 10.026162 9.153873 10.116781 29 C 6.302153 8.688297 8.843690 8.413749 9.367722 30 C 4.985762 7.541277 7.623099 7.028303 7.981109 31 C 8.197648 10.681076 11.290904 10.584886 11.548036 32 H 7.360795 6.717677 5.275519 4.631330 3.697183 33 H 7.418279 7.314774 2.687957 4.966171 4.656107 34 H 2.936125 2.588814 4.474385 2.435612 2.755844 35 H 6.185905 2.680741 4.498896 6.012698 6.307549 36 H 3.745443 5.610559 3.080400 3.329106 4.065248 37 H 2.444488 6.546526 8.100850 5.261265 6.108587 38 H 4.422123 8.058798 9.409076 7.195808 8.110532 39 H 6.774934 9.894611 11.146091 9.473126 10.414469 40 H 7.129969 9.164887 8.994837 9.036107 9.973188 41 H 4.922917 7.118142 6.701637 6.583922 7.509731 42 H 5.271668 6.514892 2.260440 3.356464 3.553949 43 H 4.716597 6.957901 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614693 6.142385 0.000000 10 N 15.681856 14.229940 13.668327 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414429 12 C 1.322135 2.198687 1.341038 7.191103 14.596193 13 C 3.609407 2.432117 1.454894 4.900130 12.347574 14 C 4.488320 2.865571 2.438041 3.775604 11.377516 15 C 4.917386 3.695343 3.265282 3.602117 10.981493 16 C 5.557674 4.185540 4.194385 4.011339 11.117126 17 C 6.127743 5.116495 5.115264 4.810155 11.356278 18 C 6.369732 5.772511 5.471321 5.080374 11.223506 19 C 5.583399 5.244816 4.673853 5.042149 11.453304 20 C 4.690082 4.166725 3.464498 4.533714 11.497201 21 C 5.776261 4.323719 3.754439 2.409988 9.955402 22 C 7.085749 5.389727 5.042054 1.300423 8.874953 23 C 9.194676 7.251689 7.177711 2.308151 7.766236 24 C 9.302226 7.562096 7.250001 1.377838 6.863457 25 C 10.629269 8.974493 8.577372 2.459842 5.388398 26 C 11.808568 10.035751 9.744056 3.742494 4.831460 27 C 13.042872 11.337622 10.979429 4.880768 3.508986 28 C 13.214211 11.682645 11.180509 5.072720 2.596002 29 C 12.182197 10.795950 10.189907 4.225583 3.509296 30 C 10.854234 9.421487 8.848562 2.839410 4.832775 31 C 14.575606 13.091301 12.553174 6.477196 1.158007 32 H 2.151684 2.100877 3.128955 8.566361 16.170881 33 H 2.152953 3.226296 2.128883 7.333709 14.511344 34 H 5.897095 4.202787 4.476225 4.100101 11.196703 35 H 7.409092 6.856486 6.551594 5.490636 10.939585 36 H 6.017327 4.869779 4.028286 2.569647 9.721756 37 H 10.054436 8.029097 8.069646 3.351580 7.731206 38 H 11.850276 9.949193 9.793004 4.098190 5.634811 39 H 13.955204 12.178211 11.885042 5.846542 3.488492 40 H 12.501449 11.272603 10.566426 4.859350 3.489097 41 H 10.075223 8.793110 8.119296 2.464850 5.650919 42 H 3.931895 3.305288 2.070069 4.944827 12.131396 43 H 4.146460 2.795829 2.086341 5.124150 12.451014 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622721 1.516470 0.000000 15 C 4.633010 4.123480 2.682264 1.560292 0.000000 16 C 5.030237 5.058319 3.891180 2.586489 1.481838 17 C 5.725679 5.740975 4.981284 3.820166 2.454485 18 C 6.271931 5.857486 5.295031 4.365229 2.817961 19 C 5.713431 4.910286 4.480468 3.866197 2.422313 20 C 4.787933 3.853592 3.152906 2.665627 1.472106 21 C 5.473349 4.790332 2.596710 1.470019 1.577046 22 C 6.611662 6.176020 3.880867 2.616200 2.672094 23 C 8.507383 8.406296 6.081962 4.784121 4.869899 24 C 8.798350 8.378463 6.035660 4.829426 4.724485 25 C 10.197680 9.648483 7.314657 6.184705 5.966074 26 C 11.283477 10.872645 8.496861 7.330652 7.183684 27 C 12.575691 12.064535 9.701534 8.582119 8.362337 28 C 12.883258 12.165425 9.875688 8.846307 8.508225 29 C 11.955072 11.094489 8.888439 7.933228 7.519092 30 C 10.589724 9.789788 7.559235 6.561983 6.185623 31 C 14.282472 13.504306 11.238027 10.244412 9.870456 32 H 1.080343 3.137247 4.463871 4.874699 5.396124 33 H 3.152567 1.080367 2.872637 4.071176 4.444123 34 H 5.140153 5.498981 4.171110 2.766753 2.224459 35 H 7.335200 6.905258 6.325662 5.357361 3.799883 36 H 5.941485 4.880475 2.758629 2.181824 2.210454 37 H 9.280168 9.329307 7.023672 5.723075 5.842971 38 H 11.212148 10.989013 8.597754 7.384342 7.353488 39 H 13.429305 13.006065 10.618820 9.477105 9.300767 40 H 12.384475 11.373744 9.273023 8.416197 7.922947 41 H 9.912757 8.976116 6.844058 5.936537 5.481788 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061906 3.636025 2.650332 22 C 3.089247 4.138355 4.658947 4.589424 3.875577 23 C 4.716434 5.575378 6.319396 6.622354 6.135454 24 C 4.823207 5.569116 6.005610 6.185505 5.771757 25 C 6.079762 6.650948 6.899436 7.103530 6.838585 26 C 7.148069 7.703160 8.065620 8.383409 8.141257 27 C 8.356058 8.808081 9.037474 9.355261 9.204732 28 C 8.637522 8.994249 8.997929 9.221530 9.153015 29 C 7.788366 8.122688 7.979155 8.084455 8.025676 30 C 6.477156 6.911372 6.863717 6.943165 6.785739 31 C 10.003751 10.288724 10.209152 10.436985 10.436817 32 H 5.549823 6.165062 6.837411 6.435410 5.622483 33 H 5.552822 6.155688 6.029555 4.912437 3.901318 34 H 1.082984 2.110059 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390087 4.380178 3.704263 2.727368 37 H 5.537900 6.339847 7.173462 7.582876 7.140242 38 H 7.195771 7.822101 8.368169 8.753413 8.450745 39 H 9.216323 9.667252 9.968798 10.346805 10.198953 40 H 8.288003 8.536808 8.212787 8.232666 8.247336 41 H 5.933040 6.345968 6.148396 6.087880 5.927076 42 H 4.315276 5.254618 5.273155 4.257593 2.956523 43 H 4.670777 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100123 4.722894 3.020647 2.507200 1.401372 27 C 7.285095 5.974887 4.404462 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488814 5.518153 4.955108 3.765077 2.422233 30 C 5.126966 4.131832 3.774138 2.485891 1.400732 31 C 8.831633 7.726844 6.621236 5.705456 4.230391 32 H 6.299053 7.326561 9.052287 9.464424 10.893410 33 H 5.004856 6.456660 8.791253 8.601197 9.775391 34 H 2.959504 3.056482 4.259509 4.668563 6.013064 35 H 4.878538 5.282692 6.697700 6.297030 7.005634 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931588 3.482930 1.080120 2.212842 2.945401 38 H 6.296688 4.842542 2.719401 2.734984 2.162687 39 H 8.230264 6.869666 5.065782 4.654205 3.406304 40 H 6.950394 6.155808 5.898612 4.635087 3.406622 41 H 4.470043 3.733611 4.042138 2.677024 2.147235 42 H 2.751391 4.143563 6.477291 6.201102 7.347425 43 H 3.086803 4.116136 6.092357 6.138953 7.417137 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722664 32 H 11.916713 13.236427 13.617317 12.743332 11.368021 33 H 11.057356 12.179749 12.161533 11.017336 9.768100 34 H 6.935171 8.214477 8.668347 7.962432 6.634571 35 H 8.116840 8.972549 8.855187 7.858279 6.870044 36 H 6.270267 7.334723 7.315597 6.227766 4.936401 37 H 2.909417 4.244466 5.283008 5.313749 4.315815 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611593 9.726742 9.747624 8.659237 7.390360 43 H 8.515342 9.731476 9.979244 9.069461 7.753361 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451989 4.168720 0.000000 34 H 10.064618 5.530129 6.128881 0.000000 35 H 9.980201 7.868241 7.020505 4.186041 0.000000 36 H 8.634867 6.864896 4.859386 3.970495 5.126495 37 H 6.625234 9.746611 9.768509 4.953098 7.493758 38 H 4.586467 11.771430 11.271273 6.822060 8.480794 39 H 2.674091 14.050124 13.159988 8.994013 9.885009 40 H 2.674129 13.217751 11.199112 8.582394 8.028782 41 H 4.600057 10.739617 8.883725 6.241551 6.196522 42 H 11.056267 5.194191 2.568073 4.799454 6.245793 43 H 11.341575 4.809063 3.515608 4.756481 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622025 2.243461 0.000000 39 H 8.335060 4.695108 2.459674 0.000000 40 H 6.548277 6.336512 4.959113 4.301788 0.000000 41 H 4.130394 4.790747 4.296397 4.958220 2.482533 42 H 2.486074 7.483297 8.843443 10.695993 8.924207 43 H 3.240739 6.969152 8.548236 10.602483 9.506654 41 42 43 41 H 0.000000 42 H 6.570495 0.000000 43 H 7.122589 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484840505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000014 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000160 -0.000001154 2 9 0.000000033 0.000001529 0.000000055 3 9 0.000000075 0.000001355 0.000001030 4 8 0.000000046 0.000000914 -0.000000799 5 1 0.000000009 0.000001335 -0.000001024 6 7 0.000000199 0.000002719 0.000000012 7 7 -0.000000040 0.000001963 -0.000000544 8 7 0.000000164 0.000001613 -0.000000182 9 7 -0.000000134 -0.000000741 0.000000076 10 7 -0.000000172 -0.000003737 0.000000808 11 6 0.000000211 0.000002702 -0.000000453 12 6 0.000000131 0.000001886 0.000000161 13 6 0.000000022 0.000000992 -0.000000172 14 6 0.000000029 0.000000591 -0.000000320 15 6 -0.000000065 0.000001169 0.000000125 16 6 0.000000071 0.000001049 -0.000000042 17 6 0.000000214 0.000001257 0.000000370 18 6 0.000000119 0.000001230 0.000000843 19 6 0.000000473 0.000001362 0.000001227 20 6 0.000000082 0.000001121 0.000000808 21 6 -0.000000006 0.000000230 0.000000113 22 6 -0.000000068 -0.000000371 -0.000000309 23 6 -0.000000058 -0.000000738 -0.000001013 24 6 -0.000000095 -0.000001029 -0.000000342 25 6 -0.000000090 -0.000001637 -0.000000218 26 6 -0.000000110 -0.000002041 -0.000000562 27 6 -0.000000102 -0.000002346 -0.000000180 28 6 -0.000000168 -0.000002701 0.000000444 29 6 -0.000000293 -0.000002557 0.000000894 30 6 -0.000000145 -0.000001941 0.000000442 31 6 -0.000000120 -0.000003688 0.000000241 32 1 0.000000100 0.000002938 -0.000000840 33 1 0.000000179 0.000001875 0.000000650 34 1 0.000000012 0.000001104 -0.000000558 35 1 0.000000111 0.000001243 0.000001243 36 1 0.000000058 0.000000069 0.000000422 37 1 -0.000000189 -0.000001071 -0.000001380 38 1 -0.000000156 -0.000002057 -0.000001025 39 1 -0.000000173 -0.000002988 -0.000000603 40 1 -0.000000112 -0.000002522 0.000001154 41 1 -0.000000056 -0.000001493 0.000000686 42 1 0.000000058 0.000000849 0.000000359 43 1 0.000000052 0.000000724 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000088 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 66 73 74 76 85 106 108 113 114 155 DE= 8.19D-12 DEPred=-1.42D-11 R=-5.75D-01 Trust test=-5.75D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00006 0.00118 0.00210 0.00311 0.00749 Eigenvalues --- 0.00937 0.01209 0.01450 0.01594 0.01708 Eigenvalues --- 0.01805 0.01858 0.01932 0.02003 0.02056 Eigenvalues --- 0.02091 0.02102 0.02142 0.02166 0.02173 Eigenvalues --- 0.02194 0.02206 0.02234 0.02285 0.02356 Eigenvalues --- 0.02457 0.02536 0.02585 0.02724 0.02880 Eigenvalues --- 0.02967 0.03505 0.04258 0.05287 0.05604 Eigenvalues --- 0.05772 0.05869 0.06655 0.06826 0.07530 Eigenvalues --- 0.07845 0.08210 0.09124 0.10419 0.12199 Eigenvalues --- 0.12908 0.13324 0.14506 0.14644 0.15474 Eigenvalues --- 0.15935 0.15960 0.15998 0.16018 0.16066 Eigenvalues --- 0.16119 0.17302 0.18623 0.19964 0.20717 Eigenvalues --- 0.21507 0.21866 0.22481 0.22668 0.23370 Eigenvalues --- 0.23970 0.24194 0.24540 0.24686 0.25010 Eigenvalues --- 0.25915 0.25945 0.27391 0.28513 0.29633 Eigenvalues --- 0.29999 0.30414 0.31613 0.32710 0.32920 Eigenvalues --- 0.33044 0.34187 0.34479 0.34775 0.34987 Eigenvalues --- 0.35053 0.35287 0.35372 0.35430 0.35469 Eigenvalues --- 0.35531 0.35570 0.35764 0.35937 0.36097 Eigenvalues --- 0.36246 0.38086 0.40253 0.41422 0.42206 Eigenvalues --- 0.42656 0.43397 0.45507 0.45931 0.46236 Eigenvalues --- 0.47059 0.47286 0.48917 0.49181 0.50773 Eigenvalues --- 0.51265 0.51634 0.52136 0.52717 0.54269 Eigenvalues --- 0.55890 0.56731 0.57905 0.60076 0.64084 Eigenvalues --- 0.65313 0.75537 1.29736 Eigenvalue 1 is 6.50D-05 Eigenvector: D88 D87 D86 D85 D25 1 -0.37916 -0.35637 -0.33741 -0.31463 -0.22423 D24 D23 D22 D21 D20 1 -0.22406 -0.22229 -0.18511 -0.18494 -0.18317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.77589347D-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: 0.25223 0.74777 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 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 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-0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.478743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636875 5.304897 7.292619 2 9 0 -1.112318 7.928948 3.839602 3 9 0 3.889908 9.619468 3.879530 4 8 0 3.111899 5.625455 4.902898 5 1 0 3.255976 5.387752 3.965293 6 7 0 5.261660 7.451509 0.951920 7 7 0 4.353233 6.048877 2.459977 8 7 0 4.952818 7.085671 3.083775 9 7 0 2.052639 7.543063 8.479017 10 7 0 -0.385696 9.409299 15.450023 11 6 0 4.561683 6.314305 1.182960 12 6 0 5.485913 7.911091 2.171156 13 6 0 4.938232 7.172779 4.535986 14 6 0 3.537407 6.927708 5.062588 15 6 0 2.418961 8.006995 4.925730 16 6 0 1.062357 7.512978 4.591943 17 6 0 0.117059 8.365579 4.152966 18 6 0 0.347522 9.796707 4.257169 19 6 0 1.635697 10.182264 4.203022 20 6 0 2.660499 9.346057 4.363886 21 6 0 3.072417 7.578965 6.295716 22 6 0 2.291749 6.919477 7.363191 23 6 0 1.000749 5.525868 8.868903 24 6 0 1.320348 6.766163 9.350001 25 6 0 0.952474 7.318227 10.667603 26 6 0 0.308969 6.531135 11.632088 27 6 0 -0.038545 7.064120 12.863016 28 6 0 0.260179 8.402495 13.146023 29 6 0 0.906653 9.198293 12.194187 30 6 0 1.248471 8.654643 10.964970 31 6 0 -0.097606 8.960168 14.422276 32 1 0 4.195790 5.665606 0.400366 33 1 0 6.012025 8.815996 2.438640 34 1 0 0.832086 6.462173 4.716996 35 1 0 -0.482293 10.433362 4.558866 36 1 0 3.700057 8.372159 6.689690 37 1 0 0.433083 4.739001 9.343514 38 1 0 0.080516 5.490863 11.427633 39 1 0 -0.535974 6.451602 13.606377 40 1 0 1.135923 10.233591 12.420336 41 1 0 1.748683 9.261451 10.219780 42 1 0 5.324485 8.148077 4.821112 43 1 0 5.582440 6.391162 4.947656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134884 0.000000 3 F 5.944818 5.280314 0.000000 4 O 2.826522 4.927544 4.195798 0.000000 5 H 3.701277 5.055242 4.279795 0.977938 0.000000 6 N 7.612587 7.013861 3.892640 4.854500 4.166807 7 N 5.593437 5.942246 3.870261 2.772735 1.976622 8 N 5.646327 6.169949 2.860617 2.971602 2.557201 9 N 2.567058 5.629390 5.370502 4.193791 5.144617 10 N 9.353082 11.726948 12.336989 11.738505 12.701718 11 C 6.848455 6.469861 4.318202 4.051459 3.210101 12 C 6.916411 6.805930 2.895570 4.280478 3.815598 13 C 4.689027 6.137255 2.741569 2.421638 2.518332 14 C 3.349414 4.911020 2.961327 1.379283 1.911734 15 C 3.676297 3.695362 2.420390 2.480407 2.912640 16 C 3.535441 2.338431 3.597204 2.803580 3.117891 17 C 4.640586 1.341720 3.985146 4.127922 4.330759 18 C 5.572500 2.407077 3.566865 5.045601 5.289913 19 C 5.773588 3.572267 2.345816 4.840817 5.066474 20 C 5.094729 4.064138 1.349371 3.786447 4.022642 21 C 2.868098 4.864873 3.266481 2.399522 3.204057 22 C 1.743763 5.002238 4.688279 2.898307 3.849886 23 C 1.714104 5.961016 7.070972 4.494003 5.399121 24 C 2.543286 6.134691 6.683565 4.928244 5.885724 25 C 3.989037 7.159465 7.746106 6.384389 7.345325 26 C 4.700849 8.043431 9.080919 7.345657 8.292884 27 C 6.077106 9.128139 10.132402 8.680930 9.635017 28 C 6.764078 9.418995 10.026159 9.153872 10.116782 29 C 6.302153 8.688301 8.843683 8.413750 9.367723 30 C 4.985761 7.541275 7.623092 7.028305 7.981111 31 C 8.197648 10.681107 11.290901 10.584885 11.548037 32 H 7.360796 6.717669 5.275525 4.631331 3.697183 33 H 7.418279 7.314766 2.687956 4.966170 4.656107 34 H 2.936122 2.588814 4.474387 2.435612 2.755845 35 H 6.185906 2.680739 4.498895 6.012698 6.307548 36 H 3.745443 5.610561 3.080394 3.329106 4.065247 37 H 2.444488 6.546532 8.100847 5.261267 6.108589 38 H 4.422124 8.058867 9.409076 7.195802 8.110530 39 H 6.774935 9.894676 11.146092 9.473122 10.414469 40 H 7.129968 9.164876 8.994829 9.036109 9.973190 41 H 4.922915 7.118115 6.701626 6.583925 7.509732 42 H 5.271669 6.514892 2.260438 3.356464 3.553949 43 H 4.716600 6.957899 3.798357 2.586868 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614693 6.142384 0.000000 10 N 15.681854 14.229940 13.668324 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414429 12 C 1.322134 2.198687 1.341038 7.191100 14.596189 13 C 3.609407 2.432116 1.454894 4.900128 12.347569 14 C 4.488319 2.865572 2.438041 3.775603 11.377514 15 C 4.917384 3.695345 3.265283 3.602120 10.981498 16 C 5.557670 4.185539 4.194383 4.011347 11.117140 17 C 6.127735 5.116492 5.115261 4.810167 11.356303 18 C 6.369723 5.772508 5.471318 5.080387 11.223533 19 C 5.583394 5.244816 4.673852 5.042157 11.453320 20 C 4.690081 4.166727 3.464500 4.533716 11.497206 21 C 5.776260 4.323720 3.754439 2.409987 9.955401 22 C 7.085748 5.389728 5.042054 1.300423 8.874953 23 C 9.194676 7.251690 7.177711 2.308151 7.766236 24 C 9.302225 7.562097 7.250000 1.377838 6.863457 25 C 10.629268 8.974493 8.577370 2.459842 5.388398 26 C 11.808565 10.035749 9.744050 3.742492 4.831461 27 C 13.042869 11.337621 10.979423 4.880767 3.508986 28 C 13.214209 11.682645 11.180507 5.072720 2.596002 29 C 12.182196 10.795952 10.189909 4.225584 3.509296 30 C 10.854233 9.421489 8.848564 2.839412 4.832775 31 C 14.575605 13.091301 12.553172 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170883 33 H 2.152953 3.226297 2.128883 7.333706 14.511338 34 H 5.897093 4.202788 4.476225 4.100107 11.196715 35 H 7.409082 6.856482 6.551592 5.490655 10.939623 36 H 6.017325 4.869779 4.028286 2.569645 9.721752 37 H 10.054437 8.029099 8.069647 3.351579 7.731205 38 H 11.850272 9.949188 9.792993 4.098187 5.634812 39 H 13.955201 12.178208 11.885034 5.846540 3.488493 40 H 12.501449 11.272606 10.566430 4.859352 3.489096 41 H 10.075223 8.793114 8.119302 2.464853 5.650919 42 H 3.931895 3.305288 2.070069 4.944824 12.131389 43 H 4.146461 2.795828 2.086341 5.124147 12.451005 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622720 1.516470 0.000000 15 C 4.633010 4.123478 2.682265 1.560293 0.000000 16 C 5.030235 5.058316 3.891179 2.586488 1.481837 17 C 5.725673 5.740968 4.981283 3.820165 2.454485 18 C 6.271924 5.857479 5.295031 4.365229 2.817961 19 C 5.713429 4.910282 4.480469 3.866198 2.422314 20 C 4.787933 3.853590 3.152907 2.665627 1.472106 21 C 5.473349 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880866 2.616200 2.672095 23 C 8.507384 8.406295 6.081962 4.784121 4.869900 24 C 8.798350 8.378461 6.035657 4.829425 4.724487 25 C 10.197680 9.648480 7.314653 6.184704 5.966078 26 C 11.283477 10.872639 8.496850 7.330649 7.183694 27 C 12.575691 12.064529 9.701523 8.582116 8.362347 28 C 12.883258 12.165422 9.875684 8.846306 8.508230 29 C 11.955072 11.094488 8.888441 7.933229 7.519091 30 C 10.589724 9.789788 7.559239 6.561984 6.185621 31 C 14.282473 13.504302 11.238023 10.244411 9.870462 32 H 1.080344 3.137247 4.463871 4.874699 5.396124 33 H 3.152567 1.080367 2.872638 4.071175 4.444121 34 H 5.140152 5.498979 4.171110 2.766753 2.224459 35 H 7.335193 6.905250 6.325663 5.357362 3.799884 36 H 5.941484 4.880473 2.758629 2.181824 2.210454 37 H 9.280170 9.329307 7.023672 5.723075 5.842971 38 H 11.212147 10.989003 8.597735 7.384336 7.353502 39 H 13.429305 13.006057 10.618805 9.477100 9.300780 40 H 12.384475 11.373746 9.273030 8.416200 7.922943 41 H 9.912756 8.976119 6.844070 5.936540 5.481778 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166774 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635818 3.734203 4.061909 3.636027 2.650332 22 C 3.089250 4.138360 4.658953 4.589428 3.875577 23 C 4.716438 5.575385 6.319404 6.622358 6.135454 24 C 4.823215 5.569129 6.005625 6.185513 5.771759 25 C 6.079773 6.650966 6.899456 7.103541 6.838588 26 C 7.148094 7.703199 8.065661 8.383434 8.141268 27 C 8.356082 8.808119 9.037515 9.355287 9.204743 28 C 8.637535 8.994271 8.997955 9.221545 9.153020 29 C 7.788366 8.122691 7.979160 8.084456 8.025674 30 C 6.477152 6.911370 6.863717 6.943162 6.785734 31 C 10.003765 10.288748 10.209179 10.437001 10.436822 32 H 5.549821 6.165056 6.837404 6.435408 5.622484 33 H 5.552817 6.155681 6.029547 4.912431 3.901315 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380182 3.704265 2.727366 37 H 5.537902 6.339852 7.173467 7.582879 7.140242 38 H 7.195806 7.822155 8.368222 8.753447 8.450761 39 H 9.216355 9.667302 9.968851 10.346839 10.198968 40 H 8.287996 8.536799 8.212779 8.232657 8.247329 41 H 5.933022 6.345944 6.148372 6.087859 5.927062 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020649 2.507200 1.401372 27 C 7.285093 5.974886 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792397 29 C 6.488815 5.518154 4.955107 3.765077 2.422232 30 C 5.126967 4.131833 3.774136 2.485890 1.400732 31 C 8.831633 7.726844 6.621235 5.705456 4.230391 32 H 6.299053 7.326562 9.052289 9.464426 10.893411 33 H 5.004855 6.456658 8.791251 8.601194 9.775387 34 H 2.959505 3.056484 4.259512 4.668570 6.013073 35 H 4.878544 5.282701 6.697711 6.297050 7.005661 36 H 1.085497 2.132421 4.487383 3.914012 4.948108 37 H 4.931588 3.482929 1.080121 2.212841 2.945400 38 H 6.296683 4.842538 2.719404 2.734983 2.162687 39 H 8.230261 6.869665 5.065784 4.654205 3.406304 40 H 6.950396 6.155810 5.898610 4.635086 3.406622 41 H 4.470046 3.733613 4.042135 2.677023 2.147235 42 H 2.751391 4.143562 6.477290 6.201099 7.347420 43 H 3.086804 4.116136 6.092356 6.138949 7.417131 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916716 13.236430 13.617319 12.743333 11.368021 33 H 11.057347 12.179740 12.161528 11.017335 9.768100 34 H 6.935194 8.214498 8.668358 7.962431 6.634567 35 H 8.116893 8.972603 8.855222 7.858289 6.870047 36 H 6.270259 7.334716 7.315594 6.227768 4.936404 37 H 2.909419 4.244467 5.283007 5.313746 4.315812 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148970 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874164 3.393575 2.147391 1.083391 42 H 8.611579 9.726729 9.747618 8.659239 7.390364 43 H 8.515323 9.731458 9.979236 9.069464 7.753367 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064630 5.530129 6.128879 0.000000 35 H 9.980238 7.868232 7.020498 4.186041 0.000000 36 H 8.634864 6.864895 4.859384 3.970495 5.126502 37 H 6.625232 9.746614 9.768509 4.953100 7.493766 38 H 4.586468 11.771434 11.271260 6.822093 8.480862 39 H 2.674091 14.050129 13.159977 8.994042 9.885077 40 H 2.674128 13.217751 11.199115 8.582386 8.028776 41 H 4.600057 10.739615 8.883729 6.241534 6.196497 42 H 11.056260 5.194191 2.568073 4.799455 6.245796 43 H 11.341567 4.809062 3.515611 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622012 2.243469 0.000000 39 H 8.335050 4.695111 2.459675 0.000000 40 H 6.548282 6.336508 4.959113 4.301787 0.000000 41 H 4.130403 4.790741 4.296397 4.958221 2.482534 42 H 2.486074 7.483297 8.843422 10.695975 8.924215 43 H 3.240740 6.969152 8.548205 10.602457 9.506666 41 42 43 41 H 0.000000 42 H 6.570508 0.000000 43 H 7.122608 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276223 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481788913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000099 -0.000000173 -0.000000984 2 9 0.000000050 0.000001511 0.000000050 3 9 0.000000117 0.000001316 0.000001034 4 8 -0.000000013 0.000000889 -0.000001118 5 1 -0.000000034 0.000001338 -0.000000778 6 7 0.000000212 0.000002636 -0.000000221 7 7 0.000000152 0.000002027 -0.000000661 8 7 -0.000000007 0.000001643 -0.000000255 9 7 0.000000011 -0.000000653 -0.000000010 10 7 -0.000000212 -0.000003813 0.000000858 11 6 0.000000048 0.000002474 -0.000000457 12 6 0.000000154 0.000002063 0.000000432 13 6 0.000000042 0.000001021 -0.000000024 14 6 0.000000098 0.000000757 -0.000000189 15 6 0.000000202 0.000000884 0.000000274 16 6 0.000000061 0.000001151 -0.000000059 17 6 0.000000169 0.000001439 0.000000264 18 6 0.000000061 0.000001321 0.000001042 19 6 0.000000149 0.000001322 0.000001128 20 6 0.000000204 0.000001025 0.000000761 21 6 0.000000029 0.000000249 -0.000000094 22 6 -0.000000026 -0.000000168 -0.000000380 23 6 -0.000000195 -0.000000913 -0.000000976 24 6 -0.000000129 -0.000001183 -0.000000425 25 6 -0.000000113 -0.000001694 -0.000000127 26 6 -0.000000242 -0.000002218 -0.000000540 27 6 -0.000000241 -0.000002656 -0.000000222 28 6 -0.000000149 -0.000002817 0.000000294 29 6 -0.000000073 -0.000002280 0.000000776 30 6 -0.000000040 -0.000001765 0.000000498 31 6 -0.000000094 -0.000003438 0.000000359 32 1 0.000000120 0.000002944 -0.000000805 33 1 0.000000180 0.000001911 0.000000714 34 1 0.000000034 0.000001066 -0.000000566 35 1 0.000000223 0.000001156 0.000001235 36 1 0.000000011 0.000000025 0.000000384 37 1 -0.000000173 -0.000001041 -0.000001387 38 1 -0.000000222 -0.000001970 -0.000001014 39 1 -0.000000236 -0.000002998 -0.000000647 40 1 -0.000000051 -0.000002533 0.000001156 41 1 -0.000000048 -0.000001498 0.000000794 42 1 0.000000094 0.000000818 0.000000342 43 1 -0.000000022 0.000000826 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003813 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000039 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 66 73 74 76 85 106 108 113 114 156 DE= -3.68D-11 DEPred=-4.48D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00013 0.00179 0.00298 0.00332 0.00704 Eigenvalues --- 0.00901 0.01155 0.01327 0.01611 0.01648 Eigenvalues --- 0.01803 0.01843 0.01925 0.01994 0.02068 Eigenvalues --- 0.02092 0.02105 0.02139 0.02163 0.02175 Eigenvalues --- 0.02201 0.02206 0.02223 0.02249 0.02302 Eigenvalues --- 0.02377 0.02537 0.02576 0.02659 0.02805 Eigenvalues --- 0.02988 0.03585 0.04294 0.05277 0.05527 Eigenvalues --- 0.05641 0.05843 0.06645 0.06811 0.07525 Eigenvalues --- 0.07941 0.08226 0.09049 0.10221 0.11581 Eigenvalues --- 0.12938 0.13504 0.14221 0.14510 0.15451 Eigenvalues --- 0.15932 0.15958 0.15999 0.16014 0.16059 Eigenvalues --- 0.16115 0.17256 0.18562 0.19810 0.20688 Eigenvalues --- 0.21437 0.21746 0.22324 0.22755 0.23395 Eigenvalues --- 0.23948 0.24085 0.24422 0.24652 0.24811 Eigenvalues --- 0.25712 0.26074 0.27060 0.27519 0.29029 Eigenvalues --- 0.29754 0.30616 0.31165 0.32114 0.32954 Eigenvalues --- 0.33110 0.34258 0.34350 0.34768 0.35000 Eigenvalues --- 0.35063 0.35258 0.35318 0.35389 0.35428 Eigenvalues --- 0.35482 0.35544 0.35768 0.35822 0.35954 Eigenvalues --- 0.36177 0.38196 0.40141 0.40904 0.42235 Eigenvalues --- 0.42377 0.43714 0.45334 0.45937 0.46291 Eigenvalues --- 0.47175 0.47516 0.48738 0.49781 0.50590 Eigenvalues --- 0.51293 0.51744 0.52123 0.53611 0.54584 Eigenvalues --- 0.55556 0.56421 0.58204 0.60204 0.63884 Eigenvalues --- 0.66639 0.74300 1.30042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.60249097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82726 0.17274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 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-0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000011 0.000004 NO Predicted change in Energy=-1.245247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636890 5.304887 7.292626 2 9 0 -1.112318 7.928949 3.839620 3 9 0 3.889911 9.619465 3.879535 4 8 0 3.111902 5.625451 4.902896 5 1 0 3.255973 5.387750 3.965291 6 7 0 5.261652 7.451519 0.951914 7 7 0 4.353221 6.048886 2.459968 8 7 0 4.952814 7.085672 3.083768 9 7 0 2.052647 7.543058 8.479018 10 7 0 -0.385719 9.409314 15.450008 11 6 0 4.561667 6.314318 1.182952 12 6 0 5.485912 7.911093 2.171151 13 6 0 4.938234 7.172775 4.535980 14 6 0 3.537411 6.927703 5.062588 15 6 0 2.418966 8.006992 4.925736 16 6 0 1.062360 7.512977 4.591953 17 6 0 0.117062 8.365579 4.152981 18 6 0 0.347526 9.796707 4.257184 19 6 0 1.635701 10.182262 4.203033 20 6 0 2.660502 9.346054 4.363892 21 6 0 3.072426 7.578959 6.295718 22 6 0 2.291760 6.919470 7.363194 23 6 0 1.000762 5.525860 8.868907 24 6 0 1.320356 6.766157 9.350003 25 6 0 0.952476 7.318225 10.667602 26 6 0 0.308968 6.531136 11.632087 27 6 0 -0.038553 7.064125 12.863011 28 6 0 0.260169 8.402502 13.146015 29 6 0 0.906647 9.198296 12.194180 30 6 0 1.248471 8.654643 10.964966 31 6 0 -0.097623 8.960179 14.422264 32 1 0 4.195766 5.665626 0.400356 33 1 0 6.012032 8.815992 2.438638 34 1 0 0.832089 6.462171 4.717005 35 1 0 -0.482288 10.433361 4.558885 36 1 0 3.700068 8.372151 6.689692 37 1 0 0.433098 4.738992 9.343520 38 1 0 0.080516 5.490863 11.427635 39 1 0 -0.535986 6.451609 13.606372 40 1 0 1.135915 10.233595 12.420325 41 1 0 1.748686 9.261449 10.219777 42 1 0 5.324491 8.148071 4.821109 43 1 0 5.582442 6.391155 4.947644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944819 5.280315 0.000000 4 O 2.826522 4.927544 4.195798 0.000000 5 H 3.701277 5.055240 4.279795 0.977937 0.000000 6 N 7.612591 7.013863 3.892638 4.854504 4.166812 7 N 5.593439 5.942237 3.870254 2.772736 1.976625 8 N 5.646329 6.169948 2.860615 2.971604 2.557204 9 N 2.567059 5.629380 5.370499 4.193792 5.144617 10 N 9.353082 11.726914 12.336978 11.738507 12.701717 11 C 6.848458 6.469855 4.318195 4.051462 3.210105 12 C 6.916414 6.805934 2.895571 4.280481 3.815603 13 C 4.689027 6.137255 2.741568 2.421638 2.518333 14 C 3.349415 4.911020 2.961326 1.379283 1.911733 15 C 3.676300 3.695362 2.420390 2.480408 2.912639 16 C 3.535445 2.338431 3.597204 2.803580 3.117889 17 C 4.640590 1.341720 3.985147 4.127922 4.330757 18 C 5.572505 2.407077 3.566865 5.045602 5.289912 19 C 5.773593 3.572268 2.345816 4.840817 5.066473 20 C 5.094732 4.064138 1.349371 3.786447 4.022641 21 C 2.868099 4.864873 3.266479 2.399522 3.204056 22 C 1.743764 5.002236 4.688277 2.898308 3.849886 23 C 1.714104 5.961012 7.070971 4.494005 5.399121 24 C 2.543286 6.134680 6.683562 4.928246 5.885724 25 C 3.989037 7.159447 7.746101 6.384390 7.345326 26 C 4.700850 8.043412 9.080914 7.345660 8.292885 27 C 6.077107 9.128114 10.132396 8.680932 9.635018 28 C 6.764077 9.418968 10.026150 9.153874 10.116782 29 C 6.302153 8.688275 8.843674 8.413751 9.367722 30 C 4.985761 7.541253 7.623085 7.028305 7.981109 31 C 8.197648 10.681076 11.290891 10.584887 11.548036 32 H 7.360799 6.717658 5.275517 4.631333 3.697186 33 H 7.418282 7.314776 2.687964 4.966173 4.656110 34 H 2.936125 2.588814 4.474387 2.435612 2.755843 35 H 6.185911 2.680739 4.498896 6.012699 6.307546 36 H 3.745443 5.610561 3.080392 3.329106 4.065247 37 H 2.444488 6.546529 8.100846 5.261268 6.108589 38 H 4.422125 8.058851 9.409074 7.195807 8.110533 39 H 6.774935 9.894651 11.146086 9.473126 10.414470 40 H 7.129968 9.164848 8.994818 9.036109 9.973188 41 H 4.922915 7.118096 6.701618 6.583924 7.509730 42 H 5.271668 6.514893 2.260439 3.356464 3.553949 43 H 4.716598 6.957898 3.798356 2.586866 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183116 6.614692 6.142386 0.000000 10 N 15.681852 14.229939 13.668326 7.617298 0.000000 11 C 1.355205 1.320861 2.088321 7.812654 15.414425 12 C 1.322135 2.198686 1.341038 7.191102 14.596190 13 C 3.609408 2.432117 1.454894 4.900131 12.347574 14 C 4.488321 2.865570 2.438042 3.775604 11.377515 15 C 4.917385 3.695339 3.265282 3.602116 10.981487 16 C 5.557672 4.185533 4.194383 4.011340 11.117121 17 C 6.127735 5.116483 5.115260 4.810159 11.356275 18 C 6.369722 5.772499 5.471316 5.080379 11.223503 19 C 5.583391 5.244806 4.673849 5.042152 11.453298 20 C 4.690079 4.166718 3.464497 4.533712 11.497192 21 C 5.776261 4.323717 3.754439 2.409988 9.955400 22 C 7.085750 5.389727 5.042055 1.300423 8.874952 23 C 9.194679 7.251692 7.177713 2.308152 7.766236 24 C 9.302227 7.562097 7.250003 1.377838 6.863456 25 C 10.629269 8.974494 8.577373 2.459842 5.388397 26 C 11.808568 10.035752 9.744054 3.742492 4.831461 27 C 13.042871 11.337623 10.979427 4.880767 3.508986 28 C 13.214208 11.682644 11.180509 5.072719 2.596002 29 C 12.182194 10.795950 10.189910 4.225584 3.509295 30 C 10.854231 9.421487 8.848565 2.839411 4.832774 31 C 14.575603 13.091300 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128954 8.566359 16.170876 33 H 2.152953 3.226296 2.128882 7.333708 14.511340 34 H 5.897097 4.202784 4.476226 4.100100 11.196698 35 H 7.409080 6.856473 6.551589 5.490645 10.939586 36 H 6.017325 4.869777 4.028286 2.569647 9.721754 37 H 10.054441 8.029101 8.069649 3.351580 7.731207 38 H 11.850277 9.949193 9.792999 4.098188 5.634812 39 H 13.955204 12.178211 11.885039 5.846540 3.488494 40 H 12.501444 11.272602 10.566430 4.859350 3.489095 41 H 10.075220 8.793110 8.119302 2.464852 5.650917 42 H 3.931896 3.305288 2.070069 4.944826 12.131394 43 H 4.146461 2.795830 2.086341 5.124153 12.451019 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633006 4.123481 2.682264 1.560293 0.000000 16 C 5.030231 5.058319 3.891179 2.586488 1.481837 17 C 5.725666 5.740972 4.981282 3.820165 2.454485 18 C 6.271915 5.857481 5.295031 4.365229 2.817961 19 C 5.713419 4.910283 4.480468 3.866199 2.422314 20 C 4.787925 3.853591 3.152907 2.665627 1.472106 21 C 5.473347 4.790332 2.596710 1.470019 1.577046 22 C 6.611663 6.176021 3.880868 2.616201 2.672094 23 C 8.507386 8.406298 6.081963 4.784122 4.869899 24 C 8.798350 8.378463 6.035660 4.829426 4.724484 25 C 10.197680 9.648483 7.314658 6.184705 5.966072 26 C 11.283479 10.872643 8.496856 7.330651 7.183689 27 C 12.575692 12.064533 9.701530 8.582118 8.362340 28 C 12.883256 12.165423 9.875689 8.846307 8.508221 29 C 11.955068 11.094489 8.888446 7.933229 7.519082 30 C 10.589721 9.789788 7.559243 6.561984 6.185613 31 C 14.282469 13.504303 11.238028 10.244411 9.870452 32 H 1.080343 3.137246 4.463871 4.874698 5.396117 33 H 3.152567 1.080367 2.872637 4.071178 4.444126 34 H 5.140151 5.498984 4.171110 2.766752 2.224459 35 H 7.335184 6.905253 6.325662 5.357362 3.799884 36 H 5.941482 4.880474 2.758629 2.181824 2.210454 37 H 9.280173 9.329310 7.023674 5.723076 5.842971 38 H 11.212151 10.989009 8.597742 7.384339 7.353499 39 H 13.429306 13.006061 10.618812 9.477103 9.300774 40 H 12.384469 11.373745 9.273034 8.416199 7.922932 41 H 9.912751 8.976118 6.844072 5.936540 5.481770 42 H 4.144965 2.665426 1.087058 2.177444 2.910829 43 H 3.901384 3.166772 1.093344 2.117368 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635817 3.734203 4.061909 3.636028 2.650332 22 C 3.089248 4.138359 4.658952 4.589427 3.875577 23 C 4.716436 5.575383 6.319402 6.622357 6.135453 24 C 4.823208 5.569121 6.005617 6.185508 5.771755 25 C 6.079762 6.650952 6.899442 7.103531 6.838582 26 C 7.148084 7.703184 8.065645 8.383424 8.141262 27 C 8.356068 8.808100 9.037495 9.355273 9.204734 28 C 8.637519 8.994249 8.997931 9.221527 9.153009 29 C 7.788351 8.122669 7.979136 8.084438 8.025662 30 C 6.477139 6.911352 6.863698 6.943148 6.785725 31 C 10.003747 10.288723 10.209152 10.436981 10.436810 32 H 5.549814 6.165044 6.837391 6.435394 5.622474 33 H 5.552825 6.155690 6.029556 4.912439 3.901322 34 H 1.082984 2.110058 3.400789 3.840448 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477958 4.390089 4.380182 3.704266 2.727366 37 H 5.537901 6.339850 7.173465 7.582879 7.140241 38 H 7.195798 7.822143 8.368211 8.753439 8.450757 39 H 9.216341 9.667283 9.968830 10.346824 10.198960 40 H 8.287978 8.536776 8.212753 8.232637 8.247315 41 H 5.933009 6.345927 6.148354 6.087846 5.927052 42 H 4.315277 5.254619 5.273158 4.257596 2.956526 43 H 4.670776 5.865171 6.283221 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722893 3.020649 2.507200 1.401372 27 C 7.285094 5.974887 4.404464 3.778445 2.422092 28 C 7.450744 6.306169 5.207417 4.267474 2.792396 29 C 6.488814 5.518153 4.955107 3.765077 2.422233 30 C 5.126967 4.131832 3.774136 2.485890 1.400732 31 C 8.831632 7.726843 6.621236 5.705456 4.230391 32 H 6.299050 7.326560 9.052290 9.464425 10.893409 33 H 5.004857 6.456661 8.791254 8.601197 9.775390 34 H 2.959503 3.056481 4.259509 4.668563 6.013062 35 H 4.878544 5.282700 6.697708 6.297040 7.005643 36 H 1.085497 2.132422 4.487384 3.914013 4.948110 37 H 4.931588 3.482929 1.080120 2.212841 2.945401 38 H 6.296685 4.842540 2.719405 2.734984 2.162687 39 H 8.230262 6.869665 5.065785 4.654205 3.406304 40 H 6.950395 6.155808 5.898611 4.635086 3.406622 41 H 4.470045 3.733612 4.042136 2.677023 2.147235 42 H 2.751391 4.143563 6.477290 6.201101 7.347424 43 H 3.086804 4.116138 6.092359 6.138954 7.417140 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916715 13.236429 13.617314 12.743326 11.368015 33 H 11.057351 12.179744 12.161530 11.017337 9.768101 34 H 6.935183 8.214486 8.668343 7.962417 6.634555 35 H 8.116873 8.972578 8.855192 7.858260 6.870024 36 H 6.270261 7.334719 7.315596 6.227769 4.936406 37 H 2.909421 4.244469 5.283008 5.313747 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611584 9.726735 9.747623 8.659243 7.390367 43 H 8.515334 9.731470 9.979248 9.069476 7.753376 31 32 33 34 35 31 C 0.000000 32 H 15.030009 0.000000 33 H 13.451987 4.168719 0.000000 34 H 10.064613 5.530124 6.128885 0.000000 35 H 9.980204 7.868218 7.020507 4.186041 0.000000 36 H 8.634866 6.864892 4.859385 3.970494 5.126502 37 H 6.625233 9.746615 9.768511 4.953098 7.493763 38 H 4.586467 11.771437 11.271265 6.822086 8.480846 39 H 2.674091 14.050128 13.159981 8.994030 9.885051 40 H 2.674128 13.217742 11.199115 8.582371 8.028744 41 H 4.600056 10.739608 8.883730 6.241522 6.196476 42 H 11.056265 5.194190 2.568073 4.799455 6.245797 43 H 11.341580 4.809064 3.515607 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622016 2.243471 0.000000 39 H 8.335053 4.695113 2.459674 0.000000 40 H 6.548284 6.336509 4.959113 4.301788 0.000000 41 H 4.130405 4.790742 4.296397 4.958221 2.482533 42 H 2.486073 7.483297 8.843428 10.695981 8.924218 43 H 3.240742 6.969154 8.548216 10.602470 9.506677 41 42 43 41 H 0.000000 42 H 6.570510 0.000000 43 H 7.122615 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2485250477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000016 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2028 1907. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000000052 -0.000001173 2 9 0.000000064 0.000001532 0.000000034 3 9 0.000000139 0.000001321 0.000000964 4 8 -0.000000032 0.000001001 -0.000000665 5 1 0.000000002 0.000001238 -0.000001284 6 7 0.000000065 0.000002463 0.000000359 7 7 0.000000068 0.000001963 -0.000000638 8 7 0.000000014 0.000001702 -0.000000047 9 7 -0.000000084 -0.000000869 -0.000000077 10 7 -0.000000123 -0.000003980 0.000000658 11 6 0.000000120 0.000002452 -0.000000720 12 6 0.000000229 0.000002228 0.000000316 13 6 0.000000039 0.000000973 -0.000000146 14 6 0.000000058 0.000000806 -0.000000278 15 6 -0.000000081 0.000000898 0.000000192 16 6 0.000000075 0.000001015 -0.000000060 17 6 0.000000200 0.000001402 0.000000336 18 6 0.000000238 0.000001180 0.000000930 19 6 0.000000169 0.000001198 0.000001210 20 6 0.000000224 0.000001318 0.000000794 21 6 0.000000007 0.000000224 0.000000106 22 6 -0.000000090 -0.000000255 -0.000000309 23 6 -0.000000170 -0.000000657 -0.000000929 24 6 -0.000000082 -0.000001077 -0.000000363 25 6 -0.000000126 -0.000001730 -0.000000125 26 6 -0.000000113 -0.000001918 -0.000000594 27 6 -0.000000092 -0.000002672 -0.000000445 28 6 -0.000000162 -0.000002881 0.000000307 29 6 -0.000000102 -0.000002504 0.000000661 30 6 -0.000000124 -0.000001899 0.000000414 31 6 -0.000000243 -0.000003117 0.000000837 32 1 0.000000154 0.000002881 -0.000000887 33 1 0.000000150 0.000001978 0.000000633 34 1 0.000000006 0.000001066 -0.000000564 35 1 0.000000160 0.000001266 0.000001240 36 1 0.000000064 0.000000076 0.000000413 37 1 -0.000000213 -0.000001090 -0.000001315 38 1 -0.000000229 -0.000002097 -0.000001095 39 1 -0.000000251 -0.000002984 -0.000000555 40 1 -0.000000052 -0.000002466 0.000001231 41 1 -0.000000037 -0.000001526 0.000000750 42 1 0.000000057 0.000000866 0.000000346 43 1 0.000000088 0.000000727 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003980 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000073 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 66 73 74 76 85 106 108 113 114 157 DE= 1.36D-11 DEPred=-1.25D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00010 0.00190 0.00306 0.00362 0.00747 Eigenvalues --- 0.00939 0.01240 0.01519 0.01614 0.01728 Eigenvalues --- 0.01821 0.01885 0.01919 0.02006 0.02065 Eigenvalues --- 0.02093 0.02106 0.02145 0.02172 0.02176 Eigenvalues --- 0.02201 0.02208 0.02237 0.02276 0.02352 Eigenvalues --- 0.02498 0.02536 0.02584 0.02719 0.02858 Eigenvalues --- 0.03137 0.03557 0.04376 0.05135 0.05541 Eigenvalues --- 0.05732 0.05891 0.06641 0.06832 0.07561 Eigenvalues --- 0.07974 0.08126 0.09079 0.10442 0.11881 Eigenvalues --- 0.12933 0.13800 0.14405 0.14789 0.15564 Eigenvalues --- 0.15923 0.15963 0.15998 0.16015 0.16059 Eigenvalues --- 0.16104 0.17326 0.18596 0.19929 0.20676 Eigenvalues --- 0.21587 0.21947 0.22594 0.22974 0.23425 Eigenvalues --- 0.23951 0.24103 0.24374 0.24696 0.25002 Eigenvalues --- 0.25911 0.26434 0.27226 0.28662 0.29046 Eigenvalues --- 0.29732 0.30337 0.31487 0.32272 0.33022 Eigenvalues --- 0.33121 0.34274 0.34480 0.34737 0.34976 Eigenvalues --- 0.35078 0.35271 0.35314 0.35421 0.35477 Eigenvalues --- 0.35492 0.35522 0.35775 0.35920 0.36118 Eigenvalues --- 0.36194 0.37776 0.40203 0.40988 0.42172 Eigenvalues --- 0.42832 0.43999 0.45337 0.45855 0.46138 Eigenvalues --- 0.47102 0.47197 0.48880 0.49471 0.50205 Eigenvalues --- 0.51320 0.51570 0.52040 0.53314 0.54365 Eigenvalues --- 0.55477 0.56232 0.58195 0.60053 0.63813 Eigenvalues --- 0.66584 0.75565 1.30207 Eigenvalue 1 is 9.96D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49330 0.49197 0.47163 0.47031 -0.07728 D78 D75 D80 D77 D92 1 -0.07534 -0.06742 -0.06574 -0.06548 0.05988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.56028013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52939 0.47061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.339079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636862 5.304904 7.292614 2 9 0 -1.112321 7.928941 3.839592 3 9 0 3.889901 9.619470 3.879523 4 8 0 3.111899 5.625457 4.902899 5 1 0 3.255982 5.387751 3.965296 6 7 0 5.261669 7.451504 0.951924 7 7 0 4.353246 6.048872 2.459983 8 7 0 4.952820 7.085673 3.083779 9 7 0 2.052635 7.543066 8.479016 10 7 0 -0.385676 9.409290 15.450034 11 6 0 4.561699 6.314296 1.182966 12 6 0 5.485914 7.911093 2.171158 13 6 0 4.938230 7.172786 4.535989 14 6 0 3.537404 6.927712 5.062589 15 6 0 2.418956 8.006996 4.925726 16 6 0 1.062353 7.512976 4.591937 17 6 0 0.117055 8.365575 4.152959 18 6 0 0.347514 9.796704 4.257160 19 6 0 1.635689 10.182262 4.203014 20 6 0 2.660492 9.346057 4.363879 21 6 0 3.072410 7.578970 6.295714 22 6 0 2.291742 6.919482 7.363189 23 6 0 1.000738 5.525873 8.868898 24 6 0 1.320342 6.766166 9.349999 25 6 0 0.952472 7.318228 10.667603 26 6 0 0.308961 6.531138 11.632086 27 6 0 -0.038548 7.064121 12.863016 28 6 0 0.260188 8.402492 13.146028 29 6 0 0.906668 9.198288 12.194196 30 6 0 1.248480 8.654641 10.964975 31 6 0 -0.097590 8.960162 14.422284 32 1 0 4.195815 5.665591 0.400372 33 1 0 6.012018 8.816002 2.438642 34 1 0 0.832085 6.462170 4.716990 35 1 0 -0.482301 10.433357 4.558856 36 1 0 3.700048 8.372166 6.689689 37 1 0 0.433070 4.739007 9.343509 38 1 0 0.080498 5.490869 11.427627 39 1 0 -0.535982 6.451604 13.606374 40 1 0 1.135947 10.233583 12.420348 41 1 0 1.748697 9.261448 10.219788 42 1 0 5.324479 8.148086 4.821114 43 1 0 5.582440 6.391173 4.947664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134875 0.000000 3 F 5.944817 5.280313 0.000000 4 O 2.826522 4.927545 4.195798 0.000000 5 H 3.701278 5.055246 4.279795 0.977938 0.000000 6 N 7.612586 7.013867 3.892642 4.854499 4.166806 7 N 5.593439 5.942256 3.870265 2.772735 1.976623 8 N 5.646328 6.169951 2.860618 2.971602 2.557200 9 N 2.567058 5.629396 5.370506 4.193791 5.144618 10 N 9.353082 11.726969 12.336995 11.738504 12.701718 11 C 6.848456 6.469873 4.318207 4.051459 3.210101 12 C 6.916410 6.805931 2.895568 4.280477 3.815597 13 C 4.689029 6.137256 2.741569 2.421638 2.518332 14 C 3.349415 4.911021 2.961327 1.379283 1.911734 15 C 3.676294 3.695362 2.420391 2.480407 2.912641 16 C 3.535435 2.338431 3.597204 2.803580 3.117894 17 C 4.640577 1.341720 3.985146 4.127923 4.330763 18 C 5.572492 2.407077 3.566865 5.045602 5.289917 19 C 5.773582 3.572267 2.345816 4.840817 5.066477 20 C 5.094726 4.064138 1.349371 3.786447 4.022644 21 C 2.868098 4.864873 3.266482 2.399522 3.204057 22 C 1.743763 5.002238 4.688280 2.898307 3.849887 23 C 1.714104 5.961013 7.070973 4.494004 5.399121 24 C 2.543286 6.134695 6.683568 4.928244 5.885724 25 C 3.989037 7.159474 7.746111 6.384388 7.345326 26 C 4.700849 8.043435 9.080922 7.345657 8.292884 27 C 6.077106 9.128147 10.132406 8.680929 9.635017 28 C 6.764077 9.419012 10.026164 9.153871 10.116782 29 C 6.302153 8.688323 8.843690 8.413749 9.367724 30 C 4.985761 7.541293 7.623098 7.028304 7.981111 31 C 8.197648 10.681126 11.290907 10.584884 11.548037 32 H 7.360797 6.717685 5.275531 4.631331 3.697183 33 H 7.418278 7.314762 2.687951 4.966169 4.656105 34 H 2.936116 2.588814 4.474386 2.435612 2.755847 35 H 6.185897 2.680740 4.498895 6.012699 6.307552 36 H 3.745444 5.610561 3.080396 3.329106 4.065247 37 H 2.444488 6.546526 8.100848 5.261267 6.108589 38 H 4.422124 8.058863 9.409079 7.195803 8.110530 39 H 6.774935 9.894681 11.146096 9.473122 10.414468 40 H 7.129968 9.164903 8.994836 9.036108 9.973190 41 H 4.922915 7.118138 6.701633 6.583924 7.509733 42 H 5.271671 6.514891 2.260437 3.356464 3.553948 43 H 4.716604 6.957900 3.798356 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614695 6.142383 0.000000 10 N 15.681857 14.229941 13.668322 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812658 15.414433 12 C 1.322135 2.198687 1.341038 7.191100 14.596188 13 C 3.609407 2.432116 1.454894 4.900125 12.347562 14 C 4.488320 2.865574 2.438041 3.775603 11.377513 15 C 4.917387 3.695351 3.265283 3.602123 10.981505 16 C 5.557673 4.185547 4.194385 4.011352 11.117152 17 C 6.127741 5.116502 5.115264 4.810173 11.356320 18 C 6.369730 5.772519 5.471321 5.080392 11.223550 19 C 5.583400 5.244825 4.673854 5.042161 11.453334 20 C 4.690084 4.166734 3.464501 4.533720 11.497216 21 C 5.776261 4.323722 3.754439 2.409987 9.955401 22 C 7.085748 5.389730 5.042054 1.300423 8.874952 23 C 9.194676 7.251692 7.177711 2.308151 7.766236 24 C 9.302226 7.562099 7.250000 1.377838 6.863456 25 C 10.629269 8.974495 8.577369 2.459842 5.388397 26 C 11.808567 10.035751 9.744049 3.742492 4.831460 27 C 13.042871 11.337622 10.979422 4.880767 3.508986 28 C 13.214211 11.682646 11.180505 5.072719 2.596002 29 C 12.182199 10.795954 10.189906 4.225584 3.509296 30 C 10.854235 9.421491 8.848563 2.839411 4.832775 31 C 14.575606 13.091302 12.553169 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170889 33 H 2.152953 3.226296 2.128883 7.333703 14.511334 34 H 5.897094 4.202794 4.476226 4.100113 11.196727 35 H 7.409089 6.856493 6.551595 5.490659 10.939644 36 H 6.017327 4.869781 4.028286 2.569644 9.721750 37 H 10.054437 8.029100 8.069647 3.351580 7.731206 38 H 11.850273 9.949190 9.792994 4.098187 5.634812 39 H 13.955202 12.178209 11.885033 5.846540 3.488493 40 H 12.501451 11.272608 10.566427 4.859351 3.489097 41 H 10.075226 8.793116 8.119300 2.464853 5.650919 42 H 3.931895 3.305288 2.070069 4.944821 12.131383 43 H 4.146460 2.795826 2.086341 5.124142 12.450992 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622720 1.516470 0.000000 15 C 4.633016 4.123478 2.682264 1.560292 0.000000 16 C 5.030243 5.058315 3.891179 2.586489 1.481837 17 C 5.725685 5.740969 4.981283 3.820166 2.454485 18 C 6.271937 5.857480 5.295031 4.365229 2.817961 19 C 5.713439 4.910283 4.480468 3.866198 2.422313 20 C 4.787941 3.853590 3.152906 2.665627 1.472106 21 C 5.473351 4.790330 2.596709 1.470019 1.577046 22 C 6.611665 6.176019 3.880866 2.616200 2.672095 23 C 8.507386 8.406295 6.081962 4.784122 4.869899 24 C 8.798353 8.378460 6.035656 4.829425 4.724489 25 C 10.197683 9.648479 7.314650 6.184704 5.966081 26 C 11.283479 10.872638 8.496848 7.330649 7.183697 27 C 12.575694 12.064529 9.701520 8.582115 8.362350 28 C 12.883261 12.165420 9.875679 8.846305 8.508235 29 C 11.955076 11.094487 8.888435 7.933228 7.519098 30 C 10.589728 9.789787 7.559233 6.561983 6.185628 31 C 14.282476 13.504301 11.238017 10.244410 9.870468 32 H 1.080344 3.137247 4.463871 4.874701 5.396131 33 H 3.152567 1.080367 2.872638 4.071173 4.444116 34 H 5.140157 5.498978 4.171110 2.766753 2.224459 35 H 7.335206 6.905252 6.325662 5.357362 3.799884 36 H 5.941487 4.880473 2.758628 2.181824 2.210454 37 H 9.280171 9.329307 7.023673 5.723076 5.842970 38 H 11.212148 10.989004 8.597736 7.384336 7.353502 39 H 13.429307 13.006056 10.618803 9.477100 9.300783 40 H 12.384480 11.373744 9.273022 8.416199 7.922951 41 H 9.912761 8.976117 6.844063 5.936540 5.481787 42 H 4.144966 2.665425 1.087058 2.177443 2.910826 43 H 3.901381 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061908 3.636026 2.650332 22 C 3.089250 4.138360 4.658952 4.589427 3.875578 23 C 4.716436 5.575382 6.319400 6.622355 6.135453 24 C 4.823218 5.569132 6.005627 6.185516 5.771762 25 C 6.079779 6.650973 6.899463 7.103547 6.838593 26 C 7.148097 7.703202 8.065664 8.383437 8.141271 27 C 8.356087 8.808126 9.037522 9.355293 9.204747 28 C 8.637545 8.994284 8.997968 9.221556 9.153028 29 C 7.788379 8.122708 7.979178 8.084470 8.025683 30 C 6.477164 6.911386 6.863733 6.943175 6.785743 31 C 10.003776 10.288763 10.209195 10.437014 10.436831 32 H 5.549832 6.165071 6.837421 6.435421 5.622494 33 H 5.552813 6.155676 6.029542 4.912426 3.901310 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380181 3.704264 2.727367 37 H 5.537900 6.339848 7.173462 7.582875 7.140240 38 H 7.195805 7.822152 8.368220 8.753446 8.450762 39 H 9.216358 9.667306 9.968855 10.346842 10.198972 40 H 8.288011 8.536821 8.212802 8.232676 8.247340 41 H 5.933036 6.345964 6.148393 6.087876 5.927073 42 H 4.315275 5.254616 5.273154 4.257592 2.956522 43 H 4.670777 5.865172 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100120 4.722892 3.020649 2.507200 1.401372 27 C 7.285093 5.974886 4.404463 3.778445 2.422092 28 C 7.450744 6.306169 5.207417 4.267474 2.792396 29 C 6.488815 5.518153 4.955107 3.765077 2.422233 30 C 5.126967 4.131832 3.774136 2.485890 1.400732 31 C 8.831633 7.726843 6.621235 5.705456 4.230391 32 H 6.299056 7.326565 9.052291 9.464429 10.893416 33 H 5.004852 6.456656 8.791250 8.601192 9.775384 34 H 2.959505 3.056485 4.259512 4.668574 6.013080 35 H 4.878542 5.282699 6.697706 6.297052 7.005668 36 H 1.085497 2.132421 4.487384 3.914012 4.948107 37 H 4.931588 3.482930 1.080121 2.212841 2.945401 38 H 6.296684 4.842539 2.719404 2.734983 2.162687 39 H 8.230262 6.869665 5.065784 4.654205 3.406304 40 H 6.950396 6.155809 5.898611 4.635086 3.406622 41 H 4.470045 3.733612 4.042136 2.677023 2.147235 42 H 2.751391 4.143562 6.477290 6.201098 7.347417 43 H 3.086803 4.116134 6.092357 6.138945 7.417125 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722665 32 H 11.916719 13.236434 13.617325 12.743340 11.368027 33 H 11.057345 12.179738 12.161524 11.017331 9.768096 34 H 6.935198 8.214504 8.668368 7.962444 6.634579 35 H 8.116895 8.972610 8.855237 7.858310 6.870065 36 H 6.270259 7.334715 7.315592 6.227764 4.936401 37 H 2.909420 4.244468 5.283008 5.313747 4.315813 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611578 9.726727 9.747613 8.659233 7.390358 43 H 8.515319 9.731452 9.979226 9.069452 7.753356 31 32 33 34 35 31 C 0.000000 32 H 15.030021 0.000000 33 H 13.451980 4.168720 0.000000 34 H 10.064641 5.530136 6.128874 0.000000 35 H 9.980256 7.868250 7.020493 4.186041 0.000000 36 H 8.634861 6.864898 4.859382 3.970496 5.126500 37 H 6.625233 9.746614 9.768507 4.953098 7.493759 38 H 4.586467 11.771436 11.271259 6.822093 8.480857 39 H 2.674091 14.050132 13.159975 8.994047 9.885081 40 H 2.674128 13.217759 11.199110 8.582401 8.028804 41 H 4.600057 10.739623 8.883725 6.241548 6.196521 42 H 11.056254 5.194191 2.568073 4.799454 6.245793 43 H 11.341555 4.809060 3.515612 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622014 2.243469 0.000000 39 H 8.335050 4.695112 2.459675 0.000000 40 H 6.548278 6.336509 4.959113 4.301787 0.000000 41 H 4.130399 4.790742 4.296397 4.958221 2.482534 42 H 2.486073 7.483298 8.843424 10.695974 8.924206 43 H 3.240738 6.969154 8.548206 10.602453 9.506651 41 42 43 41 H 0.000000 42 H 6.570500 0.000000 43 H 7.122594 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637680 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478486366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000023 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2612 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3284 2675. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000095 -0.000000219 -0.000001030 2 9 0.000000123 0.000001552 0.000000112 3 9 0.000000133 0.000001308 0.000000989 4 8 -0.000000010 0.000000854 -0.000000940 5 1 -0.000000021 0.000001342 -0.000000935 6 7 0.000000175 0.000002709 -0.000000075 7 7 -0.000000001 0.000002017 -0.000000578 8 7 0.000000134 0.000001584 -0.000000218 9 7 -0.000000114 -0.000000642 0.000000033 10 7 -0.000000237 -0.000003746 0.000000772 11 6 0.000000087 0.000002632 -0.000000454 12 6 0.000000185 0.000001943 0.000000288 13 6 0.000000082 0.000001010 -0.000000137 14 6 0.000000052 0.000000725 -0.000000289 15 6 0.000000081 0.000000977 0.000000185 16 6 0.000000026 0.000001087 -0.000000106 17 6 0.000000104 0.000001361 0.000000243 18 6 0.000000172 0.000001280 0.000000989 19 6 0.000000241 0.000001277 0.000001190 20 6 0.000000101 0.000001208 0.000000785 21 6 0.000000055 0.000000271 0.000000073 22 6 -0.000000067 -0.000000320 -0.000000322 23 6 -0.000000080 -0.000000790 -0.000000998 24 6 -0.000000106 -0.000001162 -0.000000430 25 6 -0.000000075 -0.000001680 -0.000000166 26 6 -0.000000162 -0.000002106 -0.000000531 27 6 -0.000000162 -0.000002506 -0.000000225 28 6 -0.000000189 -0.000002761 0.000000356 29 6 -0.000000197 -0.000002433 0.000000831 30 6 -0.000000072 -0.000001826 0.000000472 31 6 -0.000000089 -0.000003575 0.000000389 32 1 0.000000083 0.000002948 -0.000000830 33 1 0.000000210 0.000001881 0.000000675 34 1 0.000000019 0.000001054 -0.000000573 35 1 0.000000182 0.000001185 0.000001263 36 1 0.000000045 0.000000069 0.000000416 37 1 -0.000000162 -0.000001042 -0.000001372 38 1 -0.000000194 -0.000002032 -0.000001042 39 1 -0.000000223 -0.000002980 -0.000000632 40 1 -0.000000086 -0.000002520 0.000001160 41 1 -0.000000040 -0.000001514 0.000000751 42 1 0.000000084 0.000000828 0.000000354 43 1 0.000000006 0.000000755 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003746 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000075 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 66 73 74 76 85 106 108 113 114 144 158 DE= -6.82D-12 DEPred=-1.34D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00020 0.00107 0.00242 0.00297 0.00729 Eigenvalues --- 0.01065 0.01234 0.01520 0.01594 0.01717 Eigenvalues --- 0.01829 0.01910 0.01925 0.02018 0.02057 Eigenvalues --- 0.02091 0.02098 0.02144 0.02166 0.02175 Eigenvalues --- 0.02198 0.02207 0.02238 0.02279 0.02369 Eigenvalues --- 0.02452 0.02536 0.02589 0.02719 0.02921 Eigenvalues --- 0.03449 0.03606 0.04353 0.05238 0.05563 Eigenvalues --- 0.05754 0.05887 0.06652 0.06877 0.07566 Eigenvalues --- 0.07887 0.08224 0.09007 0.10311 0.11604 Eigenvalues --- 0.13154 0.13345 0.14425 0.14756 0.15674 Eigenvalues --- 0.15947 0.15968 0.15998 0.16022 0.16056 Eigenvalues --- 0.16124 0.17350 0.18631 0.19971 0.20807 Eigenvalues --- 0.21562 0.22000 0.22567 0.22771 0.23607 Eigenvalues --- 0.23947 0.24046 0.24330 0.24688 0.24975 Eigenvalues --- 0.25964 0.26303 0.27348 0.28628 0.29130 Eigenvalues --- 0.29831 0.30265 0.31587 0.32324 0.32800 Eigenvalues --- 0.33117 0.34196 0.34497 0.34708 0.34936 Eigenvalues --- 0.35093 0.35280 0.35295 0.35423 0.35476 Eigenvalues --- 0.35520 0.35530 0.35769 0.35923 0.36063 Eigenvalues --- 0.36202 0.38302 0.40193 0.40344 0.42120 Eigenvalues --- 0.42818 0.43288 0.45487 0.45906 0.46261 Eigenvalues --- 0.47037 0.47602 0.48886 0.50022 0.50510 Eigenvalues --- 0.51407 0.51483 0.51992 0.53185 0.54310 Eigenvalues --- 0.55786 0.56159 0.57252 0.59930 0.63115 Eigenvalues --- 0.64395 0.71930 1.30080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.36682512D-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: -0.09949 1.09949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010362 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 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60646 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 0.00000 0.00001 0.00001 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 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-0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000536 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-7.507500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636693 5.304968 7.292561 2 9 0 -1.112302 7.928979 3.839428 3 9 0 3.889929 9.619473 3.879548 4 8 0 3.111855 5.625468 4.902902 5 1 0 3.255976 5.387749 3.965308 6 7 0 5.261724 7.451473 0.951973 7 7 0 4.353303 6.048829 2.460025 8 7 0 4.952841 7.085648 3.083825 9 7 0 2.052602 7.543076 8.479019 10 7 0 -0.385534 9.409219 15.450123 11 6 0 4.561777 6.314250 1.183010 12 6 0 5.485931 7.911076 2.171209 13 6 0 4.938210 7.172776 4.536034 14 6 0 3.537369 6.927717 5.062597 15 6 0 2.418932 8.007014 4.925697 16 6 0 1.062339 7.513002 4.591862 17 6 0 0.117066 8.365606 4.152838 18 6 0 0.347531 9.796733 4.257034 19 6 0 1.635711 10.182287 4.202944 20 6 0 2.660498 9.346070 4.363854 21 6 0 3.072347 7.578988 6.295705 22 6 0 2.291660 6.919508 7.363171 23 6 0 1.000601 5.525929 8.868859 24 6 0 1.320283 6.766189 9.349991 25 6 0 0.952462 7.318231 10.667617 26 6 0 0.309095 6.531091 11.632154 27 6 0 -0.038376 7.064055 12.863103 28 6 0 0.260257 8.402456 13.146081 29 6 0 0.906599 9.198300 12.194195 30 6 0 1.248373 8.654672 10.964955 31 6 0 -0.097481 8.960107 14.422358 32 1 0 4.195924 5.665531 0.400413 33 1 0 6.012007 8.816000 2.438696 34 1 0 0.832055 6.462199 4.716912 35 1 0 -0.482295 10.433395 4.558681 36 1 0 3.699979 8.372183 6.689691 37 1 0 0.432884 4.739088 9.343452 38 1 0 0.080728 5.490795 11.427725 39 1 0 -0.535698 6.451499 13.606505 40 1 0 1.135801 10.233618 12.420321 41 1 0 1.748484 9.261516 10.219726 42 1 0 5.324458 8.148076 4.821160 43 1 0 5.582404 6.391161 4.947733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134835 0.000000 3 F 5.944803 5.280312 0.000000 4 O 2.826533 4.927538 4.195799 0.000000 5 H 3.701289 5.055249 4.279806 0.977938 0.000000 6 N 7.612581 7.013816 3.892652 4.854490 4.166794 7 N 5.593452 5.942268 3.870304 2.772738 1.976622 8 N 5.646337 6.169935 2.860634 2.971599 2.557191 9 N 2.567059 5.629506 5.370506 4.193787 5.144621 10 N 9.353080 11.727214 12.337018 11.738500 12.701724 11 C 6.848458 6.469859 4.318240 4.051455 3.210094 12 C 6.916406 6.805877 2.895560 4.280466 3.815583 13 C 4.689047 6.137247 2.741567 2.421637 2.518325 14 C 3.349422 4.911018 2.961326 1.379282 1.911734 15 C 3.676274 3.695360 2.420389 2.480407 2.912651 16 C 3.535402 2.338430 3.597204 2.803577 3.117902 17 C 4.640542 1.341721 3.985143 4.127918 4.330768 18 C 5.572460 2.407076 3.566861 5.045600 5.289923 19 C 5.773558 3.572270 2.345815 4.840820 5.066490 20 C 5.094704 4.064135 1.349371 3.786446 4.022653 21 C 2.868099 4.864882 3.266471 2.399521 3.204059 22 C 1.743763 5.002274 4.688273 2.898307 3.849891 23 C 1.714104 5.961055 7.070965 4.494009 5.399131 24 C 2.543286 6.134806 6.683566 4.928242 5.885729 25 C 3.989035 7.159639 7.746115 6.384384 7.345330 26 C 4.700847 8.043696 9.080934 7.345641 8.292880 27 C 6.077104 9.128424 10.132423 8.680915 9.635015 28 C 6.764075 9.419230 10.026180 9.153866 10.116787 29 C 6.302150 8.688456 8.843698 8.413753 9.367734 30 C 4.985759 7.541389 7.623100 7.028309 7.981122 31 C 8.197646 10.681362 11.290927 10.584880 11.548042 32 H 7.360799 6.717684 5.275573 4.631330 3.697180 33 H 7.418269 7.314686 2.687905 4.966154 4.656088 34 H 2.936085 2.588811 4.474388 2.435611 2.755856 35 H 6.185869 2.680734 4.498893 6.012700 6.307559 36 H 3.745452 5.610568 3.080375 3.329106 4.065248 37 H 2.444490 6.546547 8.100837 5.261277 6.108603 38 H 4.422119 8.059175 9.409089 7.195775 8.110516 39 H 6.774933 9.895009 11.146117 9.473103 10.414462 40 H 7.129966 9.164991 8.994843 9.036118 9.973205 41 H 4.922912 7.118142 6.701625 6.583938 7.509750 42 H 5.271688 6.514881 2.260424 3.356463 3.553942 43 H 4.716638 6.957895 3.798352 2.586872 2.717400 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184955 1.350394 0.000000 9 N 8.183109 6.614703 6.142373 0.000000 10 N 15.681858 14.229949 13.668305 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812664 15.414449 12 C 1.322134 2.198686 1.341038 7.191081 14.596168 13 C 3.609407 2.432115 1.454894 4.900101 12.347522 14 C 4.488312 2.865584 2.438041 3.775598 11.377510 15 C 4.917375 3.695378 3.265288 3.602157 10.981564 16 C 5.557645 4.185568 4.194379 4.011423 11.117275 17 C 6.127698 5.116520 5.115252 4.810270 11.356513 18 C 6.369691 5.772541 5.471314 5.080491 11.223760 19 C 5.583380 5.244859 4.673859 5.042227 11.453476 20 C 4.690075 4.166767 3.464508 4.533753 11.497290 21 C 5.776253 4.323734 3.754440 2.409985 9.955404 22 C 7.085741 5.389740 5.042052 1.300424 8.874955 23 C 9.194671 7.251703 7.177712 2.308151 7.766231 24 C 9.302219 7.562106 7.249991 1.377837 6.863456 25 C 10.629263 8.974501 8.577356 2.459842 5.388398 26 C 11.808552 10.035743 9.744016 3.742484 4.831462 27 C 13.042859 11.337617 10.979390 4.880763 3.508986 28 C 13.214209 11.682653 11.180489 5.072721 2.596002 29 C 12.182203 10.795972 10.189908 4.225592 3.509297 30 C 10.854238 9.421510 8.848567 2.839420 4.832776 31 C 14.575607 13.091311 12.553154 6.477199 1.158006 32 H 2.151682 2.100877 3.128954 8.566381 16.170922 33 H 2.152953 3.226296 2.128883 7.333671 14.511295 34 H 5.897067 4.202809 4.476220 4.100180 11.196842 35 H 7.409046 6.856514 6.551589 5.490784 10.939919 36 H 6.017321 4.869792 4.028288 2.569624 9.721731 37 H 10.054434 8.029114 8.069652 3.351579 7.731195 38 H 11.850247 9.949168 9.792941 4.098171 5.634815 39 H 13.955186 12.178198 11.884991 5.846533 3.488493 40 H 12.501463 11.272634 10.566441 4.859363 3.489097 41 H 10.075235 8.793145 8.119322 2.464870 5.650921 42 H 3.931895 3.305289 2.070069 4.944796 12.131338 43 H 4.146467 2.795813 2.086340 5.124099 12.450910 11 12 13 14 15 11 C 0.000000 12 C 2.092953 0.000000 13 C 3.481599 2.537219 0.000000 14 C 4.059181 3.622708 1.516469 0.000000 15 C 4.633027 4.123457 2.682266 1.560296 0.000000 16 C 5.030243 5.058280 3.891176 2.586488 1.481836 17 C 5.725679 5.740921 4.981276 3.820164 2.454483 18 C 6.271936 5.857433 5.295028 4.365231 2.817961 19 C 5.713456 4.910249 4.480470 3.866204 2.422317 20 C 4.787960 3.853566 3.152907 2.665628 1.472105 21 C 5.473355 4.790317 2.596709 1.470019 1.577047 22 C 6.611668 6.176006 3.880861 2.616200 2.672105 23 C 8.507391 8.406285 6.081961 4.784123 4.869904 24 C 8.798358 8.378443 6.035635 4.829421 4.724516 25 C 10.197691 9.648459 7.314620 6.184698 5.966121 26 C 11.283480 10.872602 8.496787 7.330631 7.183754 27 C 12.575698 12.064494 9.701460 8.582100 8.362413 28 C 12.883274 12.165399 9.875641 8.846301 8.508288 29 C 11.955094 11.094480 8.888424 7.933233 7.519134 30 C 10.589744 9.789781 7.559229 6.561990 6.185653 31 C 14.282491 13.504281 11.237977 10.244406 9.870525 32 H 1.080344 3.137245 4.463869 4.874707 5.396151 33 H 3.152566 1.080367 2.872638 4.071155 4.444077 34 H 5.140154 5.498947 4.171109 2.766754 2.224460 35 H 7.335201 6.905204 6.325665 5.357370 3.799888 36 H 5.941491 4.880463 2.758629 2.181824 2.210453 37 H 9.280178 9.329301 7.023680 5.723080 5.842969 38 H 11.212138 10.988952 8.597651 7.384305 7.353565 39 H 13.429308 13.006013 10.618727 9.477079 9.300854 40 H 12.384503 11.373748 9.273029 8.416211 7.922978 41 H 9.912781 8.976126 6.844089 5.936557 5.481789 42 H 4.144965 2.665423 1.087058 2.177442 2.910826 43 H 3.901375 3.166785 1.093345 2.117370 3.552326 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416296 1.453305 0.000000 19 C 2.757734 2.368359 1.345728 0.000000 20 C 2.442589 2.734024 2.358882 1.332419 0.000000 21 C 2.635824 3.734211 4.061919 3.636033 2.650330 22 C 3.089274 4.138392 4.658985 4.589447 3.875583 23 C 4.716457 5.575414 6.319430 6.622371 6.135455 24 C 4.823282 5.569224 6.005718 6.185573 5.771787 25 C 6.079869 6.651107 6.899600 7.103636 6.838636 26 C 7.148233 7.703407 8.065872 8.383573 8.141338 27 C 8.356228 8.808343 9.037747 9.355442 9.204822 28 C 8.637657 8.994458 8.998154 9.221680 9.153091 29 C 7.788450 8.122817 7.979298 8.084549 8.025724 30 C 6.477216 6.911465 6.863820 6.943229 6.785770 31 C 10.003896 10.288950 10.209397 10.437149 10.436901 32 H 5.549843 6.165078 6.837432 6.435450 5.622523 33 H 5.552760 6.155604 6.029467 4.912360 3.901258 34 H 1.082984 2.110058 3.400789 3.840453 3.432866 35 H 3.303890 2.190821 1.088551 2.162303 3.331274 36 H 3.477962 4.390095 4.380190 3.704266 2.727360 37 H 5.537907 6.339862 7.173472 7.582878 7.140235 38 H 7.195964 7.822393 8.368458 8.753601 8.450836 39 H 9.216523 9.667560 9.969117 10.347017 10.199060 40 H 8.288059 8.536894 8.212886 8.232729 8.247370 41 H 5.933038 6.345968 6.148400 6.087874 5.927070 42 H 4.315270 5.254608 5.273150 4.257589 2.956518 43 H 4.670777 5.865169 6.283221 5.523018 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613728 2.216875 1.368185 0.000000 25 C 4.865750 3.587728 2.539723 1.475188 0.000000 26 C 6.100109 4.722885 3.020650 2.507198 1.401371 27 C 7.285086 5.974882 4.404462 3.778444 2.422091 28 C 7.450745 6.306170 5.207412 4.267473 2.792396 29 C 6.488823 5.518159 4.955099 3.765076 2.422232 30 C 5.126975 4.131839 3.774128 2.485890 1.400731 31 C 8.831635 7.726846 6.621231 5.705456 4.230392 32 H 6.299064 7.326573 9.052301 9.464444 10.893435 33 H 5.004829 6.456634 8.791232 8.601162 9.775349 34 H 2.959513 3.056512 4.259539 4.668640 6.013167 35 H 4.878563 5.282745 6.697749 6.297170 7.005846 36 H 1.085498 2.132417 4.487380 3.913996 4.948087 37 H 4.931588 3.482929 1.080121 2.212840 2.945395 38 H 6.296663 4.842524 2.719410 2.734978 2.162685 39 H 8.230250 6.869658 5.065786 4.654203 3.406304 40 H 6.950410 6.155818 5.898601 4.635086 3.406621 41 H 4.470062 3.733624 4.042125 2.677022 2.147234 42 H 2.751391 4.143557 6.477288 6.201076 7.347384 43 H 3.086802 4.116126 6.092354 6.138908 7.417068 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790834 2.407758 1.386857 0.000000 31 C 3.721647 2.455561 1.437996 2.455528 3.722666 32 H 11.916737 13.236458 13.617352 12.743367 11.368050 33 H 11.057291 12.179684 12.161486 11.017309 9.768077 34 H 6.935330 8.214640 8.668474 7.962510 6.634629 35 H 8.117161 8.972901 8.855481 7.858471 6.870184 36 H 6.270220 7.334680 7.315571 6.227761 4.936401 37 H 2.909426 4.244468 5.282997 5.313730 4.315796 38 H 1.084509 2.132990 3.385669 3.874937 3.404067 39 H 2.148970 1.084066 2.156796 3.408777 3.874876 40 H 3.874707 3.408941 2.155565 1.084227 2.150310 41 H 3.394409 3.874164 3.393576 2.147392 1.083391 42 H 8.611513 9.726662 9.747572 8.659221 7.390354 43 H 8.515213 9.731343 9.979152 9.069421 7.753339 31 32 33 34 35 31 C 0.000000 32 H 15.030052 0.000000 33 H 13.451942 4.168718 0.000000 34 H 10.064753 5.530141 6.128829 0.000000 35 H 9.980520 7.868256 7.020417 4.186042 0.000000 36 H 8.634842 6.864906 4.859362 3.970502 5.126521 37 H 6.625223 9.746625 9.768494 4.953112 7.493780 38 H 4.586471 11.771447 11.271189 6.822252 8.481159 39 H 2.674091 14.050155 13.159911 8.994205 9.885418 40 H 2.674129 13.217790 11.199101 8.582446 8.028919 41 H 4.600059 10.739645 8.883723 6.241553 6.196541 42 H 11.056212 5.194191 2.568069 4.799452 6.245796 43 H 11.341476 4.809052 3.515632 4.756484 7.298739 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.621959 2.243495 0.000000 39 H 8.335005 4.695117 2.459679 0.000000 40 H 6.548288 6.336488 4.959113 4.301786 0.000000 41 H 4.130423 4.790722 4.296395 4.958221 2.482535 42 H 2.486074 7.483303 8.843333 10.695892 8.924214 43 H 3.240739 6.969164 8.548064 10.602318 9.506646 41 42 43 41 H 0.000000 42 H 6.570530 0.000000 43 H 7.122625 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276185 0.0637676 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2451976143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000194 0.000127 -0.000087 Rot= 1.000000 -0.000003 0.000000 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000000134 -0.000000929 2 9 0.000000097 0.000001654 -0.000000014 3 9 0.000000254 0.000001200 0.000001164 4 8 -0.000000191 0.000000241 -0.000001182 5 1 -0.000000154 0.000001346 -0.000000557 6 7 0.000000091 0.000002577 0.000000456 7 7 0.000000086 0.000001771 -0.000001074 8 7 -0.000000087 0.000002315 -0.000000312 9 7 -0.000000014 -0.000000421 -0.000000210 10 7 -0.000000242 -0.000003673 0.000001097 11 6 -0.000000388 0.000001874 -0.000000954 12 6 0.000000778 0.000002721 0.000000465 13 6 0.000000736 0.000000876 0.000000082 14 6 -0.000000112 0.000001994 -0.000000149 15 6 0.000000220 -0.000000088 0.000000302 16 6 0.000000194 0.000001296 0.000000054 17 6 -0.000000148 0.000000785 0.000000162 18 6 0.000000079 0.000002137 0.000001311 19 6 0.000000203 0.000000268 0.000000821 20 6 0.000000156 0.000001991 0.000000815 21 6 0.000000078 0.000000139 -0.000000137 22 6 -0.000000149 0.000000333 -0.000000598 23 6 -0.000000405 -0.000001325 -0.000001039 24 6 -0.000000126 -0.000001297 -0.000000300 25 6 -0.000000186 -0.000001919 -0.000000297 26 6 -0.000000424 -0.000002432 -0.000000175 27 6 -0.000000397 -0.000003123 -0.000000384 28 6 -0.000000119 -0.000002547 0.000000501 29 6 0.000000117 -0.000002125 0.000000496 30 6 0.000000028 -0.000001189 0.000000802 31 6 0.000000018 -0.000003779 -0.000000316 32 1 0.000000093 0.000002875 -0.000000735 33 1 0.000000176 0.000001718 0.000000737 34 1 0.000000129 0.000001189 -0.000000516 35 1 0.000000088 0.000001165 0.000001355 36 1 0.000000233 -0.000000218 0.000000255 37 1 -0.000000138 -0.000001014 -0.000001332 38 1 -0.000000207 -0.000001882 -0.000000877 39 1 -0.000000192 -0.000003066 -0.000000691 40 1 -0.000000037 -0.000002496 0.000001099 41 1 -0.000000081 -0.000001460 0.000000941 42 1 0.000000155 0.000000722 0.000000405 43 1 -0.000000245 0.000001002 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003779 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 0.000000672 RMS 0.000000197 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 66 73 74 76 85 86 95 106 108 113 114 159 DE= 9.37D-11 DEPred=-7.51D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 3.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00017 0.00186 0.00293 0.00346 0.00731 Eigenvalues --- 0.00856 0.01257 0.01525 0.01612 0.01739 Eigenvalues --- 0.01787 0.01868 0.01921 0.01998 0.02043 Eigenvalues --- 0.02093 0.02110 0.02139 0.02154 0.02175 Eigenvalues --- 0.02194 0.02206 0.02236 0.02279 0.02348 Eigenvalues --- 0.02518 0.02542 0.02580 0.02708 0.02809 Eigenvalues --- 0.03070 0.03491 0.04293 0.05284 0.05565 Eigenvalues --- 0.05754 0.05931 0.06639 0.06835 0.07572 Eigenvalues --- 0.07870 0.07995 0.09108 0.10586 0.12279 Eigenvalues --- 0.12858 0.13520 0.14445 0.14785 0.15722 Eigenvalues --- 0.15948 0.15986 0.15999 0.16033 0.16068 Eigenvalues --- 0.16092 0.17376 0.18610 0.19928 0.20683 Eigenvalues --- 0.21598 0.21993 0.22602 0.23035 0.23587 Eigenvalues --- 0.23964 0.24159 0.24517 0.24757 0.25144 Eigenvalues --- 0.25924 0.26633 0.27304 0.28207 0.28825 Eigenvalues --- 0.29865 0.30301 0.31466 0.32228 0.32688 Eigenvalues --- 0.33225 0.34255 0.34487 0.34658 0.34906 Eigenvalues --- 0.35032 0.35297 0.35326 0.35421 0.35482 Eigenvalues --- 0.35489 0.35561 0.35757 0.35903 0.35965 Eigenvalues --- 0.36192 0.37826 0.39210 0.40307 0.42108 Eigenvalues --- 0.42740 0.44477 0.45472 0.45925 0.46132 Eigenvalues --- 0.47246 0.47609 0.49011 0.49938 0.50350 Eigenvalues --- 0.51279 0.51371 0.51980 0.52598 0.54100 Eigenvalues --- 0.55459 0.56299 0.56752 0.59934 0.61744 Eigenvalues --- 0.64052 0.71288 1.30054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.11978809D-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: 0.53235 0.46765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60646 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00000 -0.00001 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 -0.00000 -0.00000 -0.00000 2.98019 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51791 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-5.412147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636849 5.304902 7.292611 2 9 0 -1.112315 7.929000 3.839605 3 9 0 3.889930 9.619458 3.879530 4 8 0 3.111878 5.625451 4.902890 5 1 0 3.255951 5.387751 3.965285 6 7 0 5.261679 7.451494 0.951924 7 7 0 4.353216 6.048874 2.459972 8 7 0 4.952817 7.085654 3.083776 9 7 0 2.052636 7.543062 8.479015 10 7 0 -0.385703 9.409294 15.450022 11 6 0 4.561679 6.314302 1.182957 12 6 0 5.485934 7.911067 2.171163 13 6 0 4.938228 7.172757 4.535987 14 6 0 3.537400 6.927700 5.062586 15 6 0 2.418966 8.007000 4.925729 16 6 0 1.062356 7.512999 4.591939 17 6 0 0.117068 8.365614 4.152970 18 6 0 0.347548 9.796739 4.257182 19 6 0 1.635727 10.182280 4.203033 20 6 0 2.660520 9.346061 4.363889 21 6 0 3.072415 7.578959 6.295714 22 6 0 2.291739 6.919476 7.363187 23 6 0 1.000727 5.525875 8.868895 24 6 0 1.320340 6.766165 9.349997 25 6 0 0.952471 7.318227 10.667601 26 6 0 0.309056 6.531106 11.632122 27 6 0 -0.038460 7.064089 12.863050 28 6 0 0.260174 8.402491 13.146023 29 6 0 0.906562 9.198317 12.194153 30 6 0 1.248381 8.654669 10.964934 31 6 0 -0.097612 8.960162 14.422276 32 1 0 4.195780 5.665613 0.400358 33 1 0 6.012061 8.815961 2.438653 34 1 0 0.832074 6.462195 4.716983 35 1 0 -0.482257 10.433401 4.558890 36 1 0 3.700063 8.372145 6.689692 37 1 0 0.433047 4.739016 9.343504 38 1 0 0.080682 5.490810 11.427696 39 1 0 -0.535819 6.451547 13.606439 40 1 0 1.135764 10.233636 12.420274 41 1 0 1.748528 9.261499 10.219718 42 1 0 5.324491 8.148050 4.821118 43 1 0 5.582427 6.391132 4.947655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134885 0.000000 3 F 5.944821 5.280313 0.000000 4 O 2.826522 4.927547 4.195798 0.000000 5 H 3.701277 5.055244 4.279793 0.977938 0.000000 6 N 7.612592 7.013881 3.892639 4.854504 4.166812 7 N 5.593438 5.942247 3.870252 2.772735 1.976624 8 N 5.646328 6.169954 2.860614 2.971603 2.557203 9 N 2.567059 5.629386 5.370506 4.193792 5.144618 10 N 9.353081 11.726936 12.336997 11.738507 12.701719 11 C 6.848459 6.469872 4.318195 4.051461 3.210104 12 C 6.916414 6.805947 2.895573 4.280481 3.815603 13 C 4.689026 6.137257 2.741570 2.421638 2.518334 14 C 3.349415 4.911022 2.961328 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480407 2.912638 16 C 3.535445 2.338431 3.597203 2.803581 3.117889 17 C 4.640587 1.341720 3.985145 4.127924 4.330760 18 C 5.572498 2.407078 3.566865 5.045602 5.289914 19 C 5.773588 3.572267 2.345816 4.840817 5.066475 20 C 5.094731 4.064138 1.349370 3.786447 4.022641 21 C 2.868098 4.864871 3.266484 2.399522 3.204057 22 C 1.743763 5.002235 4.688282 2.898308 3.849887 23 C 1.714104 5.961016 7.070975 4.494004 5.399121 24 C 2.543286 6.134690 6.683568 4.928245 5.885724 25 C 3.989036 7.159463 7.746112 6.384389 7.345325 26 C 4.700848 8.043490 9.080929 7.345651 8.292879 27 C 6.077104 9.128187 10.132413 8.680925 9.635013 28 C 6.764076 9.418988 10.026167 9.153873 10.116782 29 C 6.302152 8.688239 8.843687 8.413757 9.367727 30 C 4.985761 7.541207 7.623093 7.028311 7.981114 31 C 8.197646 10.681097 11.290910 10.584887 11.548037 32 H 7.360801 6.717679 5.275517 4.631334 3.697186 33 H 7.418283 7.314787 2.687968 4.966173 4.656111 34 H 2.936129 2.588814 4.474384 2.435612 2.755841 35 H 6.185900 2.680741 4.498895 6.012697 6.307548 36 H 3.745443 5.610558 3.080398 3.329106 4.065248 37 H 2.444489 6.546529 8.100849 5.261269 6.108591 38 H 4.422120 8.058978 9.409087 7.195789 8.110520 39 H 6.774933 9.894759 11.146106 9.473114 10.414463 40 H 7.129968 9.164774 8.994830 9.036120 9.973196 41 H 4.922915 7.117992 6.701621 6.583937 7.509740 42 H 5.271667 6.514892 2.260441 3.356464 3.553950 43 H 4.716598 6.957901 3.798358 2.586868 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183119 6.614692 6.142384 0.000000 10 N 15.681861 14.229940 13.668327 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414432 12 C 1.322135 2.198687 1.341038 7.191103 14.596195 13 C 3.609407 2.432116 1.454894 4.900126 12.347571 14 C 4.488323 2.865570 2.438041 3.775604 11.377517 15 C 4.917390 3.695340 3.265282 3.602121 10.981500 16 C 5.557679 4.185535 4.194385 4.011349 11.117140 17 C 6.127751 5.116491 5.115265 4.810165 11.356296 18 C 6.369741 5.772507 5.471322 5.080380 11.223522 19 C 5.583407 5.244813 4.673854 5.042153 11.453316 20 C 4.690087 4.166721 3.464499 4.533717 11.497209 21 C 5.776263 4.323717 3.754439 2.409987 9.955404 22 C 7.085752 5.389727 5.042054 1.300424 8.874953 23 C 9.194681 7.251690 7.177711 2.308151 7.766232 24 C 9.302229 7.562096 7.249999 1.377838 6.863456 25 C 10.629272 8.974492 8.577370 2.459842 5.388397 26 C 11.808566 10.035742 9.744037 3.742487 4.831462 27 C 13.042871 11.337615 10.979414 4.880765 3.508987 28 C 13.214215 11.682645 11.180508 5.072721 2.596002 29 C 12.182206 10.795957 10.189921 4.225589 3.509294 30 C 10.854242 9.421494 8.848577 2.839418 4.832774 31 C 14.575612 13.091302 12.553175 6.477198 1.158007 32 H 2.151683 2.100877 3.128954 8.566363 16.170885 33 H 2.152953 3.226296 2.128883 7.333709 14.511346 34 H 5.897099 4.202782 4.476224 4.100113 11.196719 35 H 7.409101 6.856482 6.551596 5.490640 10.939602 36 H 6.017327 4.869777 4.028285 2.569644 9.721757 37 H 10.054444 8.029101 8.069648 3.351579 7.731198 38 H 11.850266 9.949174 9.792969 4.098178 5.634815 39 H 13.955201 12.178200 11.885018 5.846536 3.488496 40 H 12.501462 11.272615 10.566451 4.859359 3.489093 41 H 10.075235 8.793124 8.119325 2.464865 5.650917 42 H 3.931895 3.305287 2.070069 4.944821 12.131391 43 H 4.146458 2.795831 2.086341 5.124146 12.451008 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537218 0.000000 14 C 4.059177 3.622723 1.516469 0.000000 15 C 4.633010 4.123485 2.682264 1.560292 0.000000 16 C 5.030237 5.058325 3.891179 2.586489 1.481838 17 C 5.725681 5.740983 4.981284 3.820166 2.454485 18 C 6.271932 5.857495 5.295031 4.365228 2.817960 19 C 5.713432 4.910295 4.480468 3.866198 2.422313 20 C 4.787932 3.853598 3.152907 2.665627 1.472106 21 C 5.473349 4.790334 2.596709 1.470019 1.577046 22 C 6.611664 6.176022 3.880866 2.616201 2.672096 23 C 8.507387 8.406298 6.081959 4.784121 4.869902 24 C 8.798352 8.378463 6.035655 4.829425 4.724489 25 C 10.197682 9.648483 7.314651 6.184704 5.966080 26 C 11.283477 10.872631 8.496828 7.330641 7.183710 27 C 12.575692 12.064525 9.701506 8.582111 8.362362 28 C 12.883261 12.165427 9.875685 8.846308 8.508233 29 C 11.955076 11.094503 8.888461 7.933238 7.519082 30 C 10.589728 9.789802 7.559259 6.561993 6.185608 31 C 14.282476 13.504309 11.238025 10.244414 9.870465 32 H 1.080344 3.137246 4.463870 4.874699 5.396123 33 H 3.152566 1.080367 2.872637 4.071179 4.444130 34 H 5.140152 5.498985 4.171110 2.766753 2.224460 35 H 7.335202 6.905267 6.325661 5.357359 3.799881 36 H 5.941483 4.880475 2.758628 2.181824 2.210454 37 H 9.280175 9.329311 7.023672 5.723076 5.842972 38 H 11.212143 10.988986 8.597695 7.384320 7.353527 39 H 13.429305 13.006047 10.618778 9.477092 9.300802 40 H 12.384481 11.373768 9.273063 8.416214 7.922924 41 H 9.912761 8.976141 6.844109 5.936556 5.481750 42 H 4.144964 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166769 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635818 3.734201 4.061904 3.636024 2.650332 22 C 3.089251 4.138358 4.658947 4.589424 3.875578 23 C 4.716442 5.575386 6.319400 6.622356 6.135455 24 C 4.823219 5.569129 6.005620 6.185512 5.771761 25 C 6.079777 6.650966 6.899451 7.103540 6.838591 26 C 7.148130 7.703246 8.065704 8.383466 8.141288 27 C 8.356112 8.808159 9.037552 9.355315 9.204761 28 C 8.637537 8.994267 8.997947 9.221543 9.153024 29 C 7.788339 8.122642 7.979104 8.084420 8.025660 30 C 6.477121 6.911316 6.863655 6.943122 6.785717 31 C 10.003766 10.288743 10.209170 10.436999 10.436827 32 H 5.549822 6.165062 6.837411 6.435409 5.622482 33 H 5.552830 6.155699 6.029567 4.912450 3.901329 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303887 2.190823 1.088551 2.162303 3.331273 36 H 3.477959 4.390086 4.380175 3.704261 2.727366 37 H 5.537904 6.339850 7.173461 7.582876 7.140242 38 H 7.195868 7.822242 8.368304 8.753503 8.450792 39 H 9.216402 9.667368 9.968914 10.346885 10.198996 40 H 8.287949 8.536719 8.212687 8.232597 8.247303 41 H 5.932958 6.345842 6.148256 6.087779 5.927024 42 H 4.315275 5.254617 5.273154 4.257593 2.956523 43 H 4.670777 5.865173 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889512 2.424044 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100114 4.722888 3.020649 2.507198 1.401372 27 C 7.285090 5.974884 4.404462 3.778444 2.422091 28 C 7.450747 6.306170 5.207413 4.267473 2.792396 29 C 6.488822 5.518158 4.955102 3.765076 2.422232 30 C 5.126974 4.131837 3.774131 2.485890 1.400732 31 C 8.831636 7.726845 6.621232 5.705455 4.230391 32 H 6.299053 7.326563 9.052293 9.464429 10.893414 33 H 5.004859 6.456662 8.791254 8.601197 9.775390 34 H 2.959507 3.056489 4.259521 4.668579 6.013081 35 H 4.878535 5.282690 6.697702 6.297039 7.005649 36 H 1.085497 2.132421 4.487382 3.914011 4.948108 37 H 4.931588 3.482929 1.080121 2.212840 2.945396 38 H 6.296671 4.842530 2.719407 2.734980 2.162686 39 H 8.230256 6.869661 5.065784 4.654203 3.406304 40 H 6.950407 6.155816 5.898605 4.635086 3.406622 41 H 4.470059 3.733621 4.042130 2.677024 2.147234 42 H 2.751390 4.143561 6.477286 6.201095 7.347417 43 H 3.086803 4.116135 6.092353 6.138945 7.417128 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722665 32 H 11.916720 13.236435 13.617322 12.743333 11.368020 33 H 11.057337 12.179734 12.161534 11.017354 9.768118 34 H 6.935233 8.214531 8.668364 7.962411 6.634543 35 H 8.116940 8.972642 8.855205 7.858212 6.869964 36 H 6.270245 7.334707 7.315597 6.227785 4.936422 37 H 2.909421 4.244465 5.282999 5.313735 4.315802 38 H 1.084509 2.132989 3.385668 3.874937 3.404067 39 H 2.148970 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408941 2.155565 1.084227 2.150310 41 H 3.394409 3.874164 3.393575 2.147392 1.083391 42 H 8.611555 9.726710 9.747619 8.659261 7.390386 43 H 8.515288 9.731430 9.979237 9.069494 7.753399 31 32 33 34 35 31 C 0.000000 32 H 15.030018 0.000000 33 H 13.451993 4.168719 0.000000 34 H 10.064634 5.530127 6.128887 0.000000 35 H 9.980219 7.868242 7.020519 4.186041 0.000000 36 H 8.634869 6.864894 4.859386 3.970497 5.126491 37 H 6.625224 9.746620 9.768512 4.953107 7.493753 38 H 4.586469 11.771439 11.271237 6.822159 8.480956 39 H 2.674091 14.050135 13.159963 8.994092 9.885150 40 H 2.674128 13.217750 11.199144 8.582348 8.028653 41 H 4.600057 10.739612 8.883760 6.241481 6.196348 42 H 11.056263 5.194189 2.568072 4.799454 6.245792 43 H 11.341569 4.809063 3.515604 4.756481 7.298731 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.621986 2.243482 0.000000 39 H 8.335034 4.695112 2.459677 0.000000 40 H 6.548309 6.336495 4.959113 4.301787 0.000000 41 H 4.130439 4.790730 4.296396 4.958221 2.482534 42 H 2.486071 7.483295 8.843378 10.695944 8.924252 43 H 3.240740 6.969153 8.548141 10.602411 9.506718 41 42 43 41 H 0.000000 42 H 6.570553 0.000000 43 H 7.122671 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2480634055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000133 -0.000079 0.000056 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2224 2139. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3278 2681. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000161 0.000000115 -0.000000930 2 9 0.000000184 0.000001613 -0.000000010 3 9 0.000000275 0.000001390 0.000000970 4 8 -0.000000127 0.000000846 -0.000000907 5 1 0.000000007 0.000001378 -0.000000909 6 7 0.000000078 0.000002380 0.000000365 7 7 0.000000250 0.000002039 -0.000000952 8 7 0.000000206 0.000001903 -0.000000089 9 7 0.000000166 -0.000000671 -0.000000298 10 7 -0.000000221 -0.000003979 0.000000801 11 6 -0.000000109 0.000002253 -0.000000950 12 6 0.000000202 0.000002323 0.000000338 13 6 0.000000238 0.000000962 -0.000000039 14 6 0.000000008 0.000000860 -0.000000232 15 6 0.000000177 0.000000756 0.000000186 16 6 0.000000196 0.000001216 0.000000025 17 6 -0.000000093 0.000001388 0.000000418 18 6 0.000000094 0.000001309 0.000001018 19 6 0.000000141 0.000001167 0.000001263 20 6 0.000000116 0.000001034 0.000000798 21 6 -0.000000069 0.000000302 -0.000000104 22 6 0.000000116 -0.000000016 -0.000000355 23 6 -0.000000324 -0.000001276 -0.000000888 24 6 -0.000000132 -0.000001188 -0.000000457 25 6 -0.000000163 -0.000001776 -0.000000153 26 6 -0.000000330 -0.000002319 -0.000000274 27 6 -0.000000234 -0.000002926 -0.000000428 28 6 -0.000000208 -0.000002879 0.000000429 29 6 0.000000040 -0.000002297 0.000000519 30 6 -0.000000016 -0.000001490 0.000000593 31 6 -0.000000033 -0.000003127 0.000000407 32 1 0.000000071 0.000002902 -0.000000811 33 1 0.000000176 0.000001900 0.000000732 34 1 0.000000014 0.000001038 -0.000000480 35 1 0.000000183 0.000001160 0.000001110 36 1 0.000000024 -0.000000042 0.000000391 37 1 -0.000000226 -0.000001065 -0.000001375 38 1 -0.000000231 -0.000001944 -0.000000977 39 1 -0.000000242 -0.000003026 -0.000000636 40 1 -0.000000040 -0.000002453 0.000001156 41 1 -0.000000053 -0.000001476 0.000000797 42 1 0.000000130 0.000000847 0.000000350 43 1 -0.000000083 0.000000871 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003979 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 0.000000399 RMS 0.000000099 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 66 73 74 76 85 86 106 108 113 114 160 DE= -9.19D-11 DEPred=-5.41D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00010 0.00202 0.00286 0.00322 0.00727 Eigenvalues --- 0.00860 0.01259 0.01517 0.01620 0.01730 Eigenvalues --- 0.01768 0.01859 0.01928 0.01999 0.02048 Eigenvalues --- 0.02093 0.02118 0.02141 0.02156 0.02175 Eigenvalues --- 0.02193 0.02206 0.02235 0.02280 0.02346 Eigenvalues --- 0.02511 0.02544 0.02582 0.02710 0.02754 Eigenvalues --- 0.03012 0.03493 0.04283 0.05245 0.05523 Eigenvalues --- 0.05745 0.05936 0.06635 0.06808 0.07567 Eigenvalues --- 0.07818 0.07879 0.09098 0.10640 0.12017 Eigenvalues --- 0.12740 0.13650 0.14436 0.14728 0.15726 Eigenvalues --- 0.15948 0.15986 0.16004 0.16035 0.16071 Eigenvalues --- 0.16126 0.17347 0.18623 0.19844 0.20676 Eigenvalues --- 0.21525 0.21988 0.22603 0.23059 0.23443 Eigenvalues --- 0.23933 0.24102 0.24493 0.24786 0.25090 Eigenvalues --- 0.25914 0.26745 0.27256 0.28792 0.29020 Eigenvalues --- 0.29802 0.30309 0.31529 0.32193 0.32762 Eigenvalues --- 0.33324 0.34220 0.34509 0.34734 0.34897 Eigenvalues --- 0.35025 0.35301 0.35372 0.35419 0.35481 Eigenvalues --- 0.35493 0.35605 0.35765 0.35935 0.36063 Eigenvalues --- 0.36189 0.38064 0.38976 0.40124 0.42072 Eigenvalues --- 0.42803 0.44482 0.45517 0.45941 0.46213 Eigenvalues --- 0.47085 0.47538 0.49229 0.49650 0.50484 Eigenvalues --- 0.51254 0.51579 0.51930 0.52389 0.54213 Eigenvalues --- 0.55409 0.55802 0.57186 0.59656 0.62560 Eigenvalues --- 0.64103 0.73602 1.30005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.83133794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88646 0.11354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 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Maximum Force 0.000000 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=-5.915762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636822 5.304915 7.292602 2 9 0 -1.112314 7.928990 3.839576 3 9 0 3.889927 9.619461 3.879530 4 8 0 3.111877 5.625455 4.902894 5 1 0 3.255958 5.387751 3.965291 6 7 0 5.261686 7.451491 0.951932 7 7 0 4.353233 6.048867 2.459982 8 7 0 4.952822 7.085655 3.083784 9 7 0 2.052632 7.543064 8.479017 10 7 0 -0.385674 9.409280 15.450040 11 6 0 4.561696 6.314293 1.182966 12 6 0 5.485933 7.911071 2.171169 13 6 0 4.938226 7.172763 4.535995 14 6 0 3.537396 6.927704 5.062588 15 6 0 2.418960 8.007001 4.925723 16 6 0 1.062354 7.512997 4.591927 17 6 0 0.117066 8.365608 4.152948 18 6 0 0.347541 9.796734 4.257157 19 6 0 1.635720 10.182278 4.203016 20 6 0 2.660513 9.346062 4.363881 21 6 0 3.072404 7.578965 6.295713 22 6 0 2.291727 6.919483 7.363185 23 6 0 1.000705 5.525885 8.868889 24 6 0 1.320332 6.766169 9.349997 25 6 0 0.952470 7.318227 10.667604 26 6 0 0.309055 6.531106 11.632125 27 6 0 -0.038454 7.064085 12.863056 28 6 0 0.260189 8.402485 13.146033 29 6 0 0.906578 9.198312 12.194164 30 6 0 1.248390 8.654668 10.964942 31 6 0 -0.097589 8.960153 14.422290 32 1 0 4.195805 5.665597 0.400369 33 1 0 6.012051 8.815970 2.438659 34 1 0 0.832073 6.462193 4.716973 35 1 0 -0.482268 10.433396 4.558853 36 1 0 3.700049 8.372154 6.689691 37 1 0 0.433018 4.739029 9.343494 38 1 0 0.080674 5.490813 11.427695 39 1 0 -0.535813 6.451544 13.606444 40 1 0 1.135786 10.233628 12.420289 41 1 0 1.748536 9.261498 10.219726 42 1 0 5.324485 8.148058 4.821124 43 1 0 5.582425 6.391141 4.947669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134871 0.000000 3 F 5.944817 5.280313 0.000000 4 O 2.826524 4.927545 4.195798 0.000000 5 H 3.701278 5.055244 4.279795 0.977938 0.000000 6 N 7.612590 7.013870 3.892640 4.854502 4.166809 7 N 5.593440 5.942251 3.870259 2.772736 1.976624 8 N 5.646330 6.169952 2.860617 2.971603 2.557202 9 N 2.567059 5.629408 5.370508 4.193791 5.144618 10 N 9.353080 11.726983 12.337003 11.738505 12.701718 11 C 6.848458 6.469869 4.318201 4.051461 3.210103 12 C 6.916413 6.805936 2.895570 4.280479 3.815600 13 C 4.689031 6.137256 2.741570 2.421638 2.518333 14 C 3.349416 4.911021 2.961327 1.379283 1.911733 15 C 3.676292 3.695362 2.420390 2.480407 2.912640 16 C 3.535433 2.338431 3.597203 2.803580 3.117891 17 C 4.640574 1.341720 3.985145 4.127923 4.330761 18 C 5.572487 2.407077 3.566864 5.045602 5.289916 19 C 5.773579 3.572267 2.345816 4.840817 5.066476 20 C 5.094724 4.064138 1.349370 3.786447 4.022643 21 C 2.868098 4.864873 3.266482 2.399522 3.204057 22 C 1.743763 5.002241 4.688281 2.898307 3.849887 23 C 1.714104 5.961019 7.070974 4.494004 5.399122 24 C 2.543286 6.134708 6.683570 4.928244 5.885724 25 C 3.989036 7.159492 7.746114 6.384387 7.345325 26 C 4.700847 8.043518 9.080931 7.345649 8.292879 27 C 6.077104 9.128221 10.132416 8.680923 9.635013 28 C 6.764075 9.419028 10.026171 9.153871 10.116782 29 C 6.302151 8.688281 8.843691 8.413755 9.367727 30 C 4.985760 7.541244 7.623097 7.028310 7.981115 31 C 8.197646 10.681142 11.290915 10.584884 11.548037 32 H 7.360799 6.717679 5.275525 4.631333 3.697185 33 H 7.418281 7.314771 2.687958 4.966171 4.656108 34 H 2.936116 2.588814 4.474385 2.435612 2.755843 35 H 6.185890 2.680740 4.498895 6.012698 6.307550 36 H 3.745445 5.610560 3.080396 3.329106 4.065247 37 H 2.444489 6.546526 8.100848 5.261270 6.108592 38 H 4.422121 8.058999 9.409088 7.195787 8.110520 39 H 6.774932 9.894792 11.146109 9.473112 10.414462 40 H 7.129967 9.164821 8.994835 9.036118 9.973197 41 H 4.922915 7.118030 6.701625 6.583936 7.509741 42 H 5.271672 6.514892 2.260439 3.356464 3.553949 43 H 4.716607 6.957900 3.798358 2.586868 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142382 0.000000 10 N 15.681861 14.229942 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414435 12 C 1.322135 2.198687 1.341038 7.191100 14.596192 13 C 3.609407 2.432116 1.454894 4.900122 12.347563 14 C 4.488321 2.865572 2.438041 3.775603 11.377516 15 C 4.917388 3.695346 3.265283 3.602128 10.981512 16 C 5.557674 4.185541 4.194384 4.011362 11.117162 17 C 6.127743 5.116496 5.115263 4.810183 11.356333 18 C 6.369733 5.772513 5.471321 5.080400 11.223563 19 C 5.583402 5.244819 4.673855 5.042167 11.453345 20 C 4.690085 4.166728 3.464500 4.533724 11.497225 21 C 5.776262 4.323720 3.754439 2.409987 9.955404 22 C 7.085750 5.389729 5.042054 1.300423 8.874953 23 C 9.194679 7.251692 7.177712 2.308151 7.766232 24 C 9.302227 7.562097 7.249998 1.377838 6.863456 25 C 10.629271 8.974494 8.577368 2.459843 5.388397 26 C 11.808564 10.035743 9.744035 3.742488 4.831461 27 C 13.042870 11.337616 10.979411 4.880765 3.508986 28 C 13.214214 11.682646 11.180505 5.072721 2.596002 29 C 12.182206 10.795959 10.189918 4.225589 3.509295 30 C 10.854241 9.421497 8.848574 2.839418 4.832775 31 C 14.575611 13.091303 12.553171 6.477197 1.158007 32 H 2.151683 2.100877 3.128954 8.566366 16.170891 33 H 2.152953 3.226296 2.128882 7.333703 14.511339 34 H 5.897094 4.202787 4.476224 4.100124 11.196738 35 H 7.409092 6.856487 6.551595 5.490667 10.939658 36 H 6.017326 4.869780 4.028286 2.569641 9.721753 37 H 10.054442 8.029103 8.069650 3.351579 7.731197 38 H 11.850264 9.949174 9.792967 4.098178 5.634814 39 H 13.955199 12.178200 11.885016 5.846536 3.488494 40 H 12.501462 11.272618 10.566448 4.859359 3.489095 41 H 10.075235 8.793127 8.119323 2.464865 5.650918 42 H 3.931895 3.305288 2.070069 4.944817 12.131383 43 H 4.146460 2.795828 2.086341 5.124137 12.450991 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633013 4.123480 2.682264 1.560292 0.000000 16 C 5.030239 5.058318 3.891179 2.586488 1.481837 17 C 5.725681 5.740974 4.981283 3.820165 2.454485 18 C 6.271933 5.857485 5.295031 4.365229 2.817961 19 C 5.713435 4.910287 4.480469 3.866198 2.422313 20 C 4.787936 3.853593 3.152907 2.665627 1.472106 21 C 5.473350 4.790331 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880865 2.616200 2.672097 23 C 8.507388 8.406297 6.081961 4.784122 4.869901 24 C 8.798353 8.378460 6.035652 4.829424 4.724494 25 C 10.197684 9.648480 7.314646 6.184704 5.966088 26 C 11.283478 10.872628 8.496824 7.330640 7.183717 27 C 12.575693 12.064521 9.701500 8.582109 8.362370 28 C 12.883263 12.165423 9.875677 8.846307 8.508242 29 C 11.955079 11.094499 8.888453 7.933236 7.519092 30 C 10.589731 9.789798 7.559252 6.561992 6.185618 31 C 14.282478 13.504305 11.238017 10.244412 9.870476 32 H 1.080343 3.137246 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872637 4.071176 4.444122 34 H 5.140153 5.498980 4.171110 2.766753 2.224460 35 H 7.335202 6.905257 6.325662 5.357361 3.799883 36 H 5.941485 4.880473 2.758628 2.181824 2.210454 37 H 9.280175 9.329310 7.023675 5.723077 5.842970 38 H 11.212143 10.988983 8.597692 7.384319 7.353531 39 H 13.429305 13.006043 10.618772 9.477090 9.300809 40 H 12.384485 11.373764 9.273054 8.416212 7.922936 41 H 9.912765 8.976138 6.844103 5.936555 5.481760 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636025 2.650331 22 C 3.089253 4.138362 4.658953 4.589428 3.875578 23 C 4.716441 5.575387 6.319402 6.622357 6.135455 24 C 4.823228 5.569144 6.005636 6.185522 5.771766 25 C 6.079792 6.650989 6.899477 7.103557 6.838600 26 C 7.148143 7.703268 8.065728 8.383481 8.141296 27 C 8.356128 8.808185 9.037581 9.355334 9.204771 28 C 8.637557 8.994299 8.997982 9.221567 9.153037 29 C 7.788360 8.122676 7.979142 8.084447 8.025674 30 C 6.477140 6.911346 6.863689 6.943145 6.785729 31 C 10.003787 10.288777 10.209209 10.437026 10.436840 32 H 5.549825 6.165064 6.837414 6.435415 5.622488 33 H 5.552819 6.155685 6.029552 4.912436 3.901318 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380178 3.704262 2.727366 37 H 5.537901 6.339847 7.173459 7.582873 7.140240 38 H 7.195877 7.822258 8.368321 8.753514 8.450798 39 H 9.216417 9.667393 9.968942 10.346903 10.199005 40 H 8.287972 8.536757 8.212730 8.232627 8.247319 41 H 5.932978 6.345873 6.148293 6.087805 5.927038 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100115 4.722888 3.020649 2.507198 1.401372 27 C 7.285090 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267473 2.792396 29 C 6.488822 5.518157 4.955102 3.765076 2.422232 30 C 5.126974 4.131837 3.774131 2.485890 1.400732 31 C 8.831635 7.726845 6.621231 5.705455 4.230391 32 H 6.299055 7.326564 9.052293 9.464430 10.893417 33 H 5.004855 6.456658 8.791251 8.601192 9.775384 34 H 2.959507 3.056491 4.259520 4.668587 6.013094 35 H 4.878540 5.282699 6.697707 6.297061 7.005683 36 H 1.085497 2.132421 4.487383 3.914009 4.948105 37 H 4.931588 3.482930 1.080121 2.212840 2.945397 38 H 6.296671 4.842530 2.719407 2.734980 2.162686 39 H 8.230256 6.869661 5.065784 4.654203 3.406304 40 H 6.950407 6.155815 5.898605 4.635086 3.406622 41 H 4.470059 3.733621 4.042130 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201093 7.347412 43 H 3.086803 4.116133 6.092355 6.138939 7.417117 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916722 13.236438 13.617326 12.743339 11.368026 33 H 11.057332 12.179728 12.161527 11.017346 9.768111 34 H 6.935244 8.214545 8.668381 7.962429 6.634559 35 H 8.116972 8.972681 8.855253 7.858263 6.870009 36 H 6.270243 7.334704 7.315593 6.227779 4.936417 37 H 2.909422 4.244466 5.282999 5.313735 4.315802 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611551 9.726704 9.747612 8.659252 7.390379 43 H 8.515278 9.731417 9.979222 9.069478 7.753385 31 32 33 34 35 31 C 0.000000 32 H 15.030023 0.000000 33 H 13.451985 4.168719 0.000000 34 H 10.064653 5.530129 6.128879 0.000000 35 H 9.980271 7.868243 7.020503 4.186041 0.000000 36 H 8.634864 6.864896 4.859383 3.970498 5.126497 37 H 6.625224 9.746619 9.768511 4.953103 7.493754 38 H 4.586469 11.771439 11.271232 6.822167 8.480980 39 H 2.674091 14.050137 13.159957 8.994105 9.885187 40 H 2.674128 13.217757 11.199136 8.582368 8.028710 41 H 4.600057 10.739619 8.883753 6.241498 6.196396 42 H 11.056255 5.194190 2.568072 4.799454 6.245794 43 H 11.341552 4.809061 3.515609 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.621985 2.243484 0.000000 39 H 8.335031 4.695113 2.459677 0.000000 40 H 6.548303 6.336495 4.959113 4.301787 0.000000 41 H 4.130434 4.790730 4.296396 4.958221 2.482534 42 H 2.486072 7.483298 8.843375 10.695939 8.924243 43 H 3.240739 6.969156 8.548134 10.602399 9.506700 41 42 43 41 H 0.000000 42 H 6.570545 0.000000 43 H 7.122657 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2476244615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000017 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3306 2657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3103 508. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000072 -0.000000172 -0.000001035 2 9 0.000000147 0.000001564 0.000000051 3 9 0.000000286 0.000001324 0.000000975 4 8 -0.000000069 0.000000867 -0.000000839 5 1 -0.000000014 0.000001324 -0.000001019 6 7 0.000000116 0.000002503 0.000000140 7 7 0.000000058 0.000002027 -0.000000733 8 7 0.000000118 0.000001684 -0.000000170 9 7 -0.000000167 -0.000000684 0.000000004 10 7 -0.000000212 -0.000003839 0.000000765 11 6 0.000000015 0.000002442 -0.000000680 12 6 0.000000246 0.000002197 0.000000378 13 6 0.000000119 0.000000968 -0.000000095 14 6 0.000000146 0.000000829 -0.000000345 15 6 0.000000175 0.000000735 0.000000306 16 6 -0.000000015 0.000001101 -0.000000097 17 6 0.000000031 0.000001480 0.000000329 18 6 0.000000223 0.000001332 0.000000990 19 6 0.000000053 0.000001049 0.000001246 20 6 0.000000086 0.000001418 0.000000728 21 6 -0.000000013 0.000000254 -0.000000061 22 6 -0.000000063 -0.000000160 -0.000000258 23 6 -0.000000181 -0.000000939 -0.000000939 24 6 -0.000000032 -0.000001069 -0.000000494 25 6 -0.000000141 -0.000001703 -0.000000188 26 6 -0.000000209 -0.000002149 -0.000000448 27 6 -0.000000217 -0.000002698 -0.000000354 28 6 -0.000000164 -0.000002809 0.000000356 29 6 -0.000000094 -0.000002384 0.000000697 30 6 -0.000000065 -0.000001803 0.000000491 31 6 -0.000000094 -0.000003384 0.000000466 32 1 0.000000085 0.000002922 -0.000000837 33 1 0.000000206 0.000001906 0.000000682 34 1 0.000000021 0.000001002 -0.000000521 35 1 0.000000196 0.000001176 0.000001243 36 1 0.000000099 0.000000040 0.000000397 37 1 -0.000000172 -0.000001059 -0.000001385 38 1 -0.000000199 -0.000001987 -0.000000990 39 1 -0.000000230 -0.000003004 -0.000000611 40 1 -0.000000059 -0.000002486 0.000001171 41 1 -0.000000025 -0.000001490 0.000000771 42 1 0.000000096 0.000000866 0.000000361 43 1 -0.000000015 0.000000810 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000056 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 66 73 74 76 85 106 108 113 114 161 DE= 2.59D-11 DEPred=-5.92D-12 R=-4.38D+00 Trust test=-4.38D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00011 0.00150 0.00215 0.00310 0.00711 Eigenvalues --- 0.00855 0.01262 0.01523 0.01602 0.01712 Eigenvalues --- 0.01776 0.01852 0.01926 0.01989 0.02027 Eigenvalues --- 0.02093 0.02113 0.02138 0.02156 0.02175 Eigenvalues --- 0.02194 0.02206 0.02234 0.02277 0.02347 Eigenvalues --- 0.02471 0.02533 0.02588 0.02707 0.02719 Eigenvalues --- 0.02960 0.03462 0.04276 0.05296 0.05482 Eigenvalues --- 0.05762 0.05912 0.06640 0.06800 0.07554 Eigenvalues --- 0.07861 0.07884 0.09060 0.10546 0.11938 Eigenvalues --- 0.12787 0.13405 0.14444 0.14742 0.15627 Eigenvalues --- 0.15932 0.15955 0.15995 0.16014 0.16043 Eigenvalues --- 0.16090 0.17408 0.18618 0.19703 0.20702 Eigenvalues --- 0.21708 0.22004 0.22560 0.22702 0.23555 Eigenvalues --- 0.23918 0.24050 0.24472 0.24654 0.25001 Eigenvalues --- 0.25916 0.26445 0.27238 0.28162 0.28867 Eigenvalues --- 0.29800 0.30184 0.31539 0.32290 0.32749 Eigenvalues --- 0.33124 0.34088 0.34486 0.34648 0.34903 Eigenvalues --- 0.35024 0.35287 0.35322 0.35423 0.35477 Eigenvalues --- 0.35513 0.35545 0.35748 0.35921 0.35975 Eigenvalues --- 0.36193 0.38074 0.39114 0.40025 0.41986 Eigenvalues --- 0.42752 0.43245 0.45537 0.45925 0.46250 Eigenvalues --- 0.47308 0.47648 0.48812 0.49277 0.50244 Eigenvalues --- 0.51311 0.51370 0.52029 0.52928 0.54151 Eigenvalues --- 0.55405 0.56280 0.56687 0.59936 0.61907 Eigenvalues --- 0.63992 0.71837 1.29697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.31313627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14622389D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00015876 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 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55187 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60373 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 -0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 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A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 0.00000 0.00000 0.00000 1.97943 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 -0.00000 0.00000 0.00000 0.00000 2.00185 A24 2.11754 0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 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3.13836 D97 -0.00291 -0.00000 0.00000 -0.00001 -0.00001 -0.00291 D98 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13205 0.00000 0.00000 -0.00002 -0.00002 3.13202 D100 -0.00630 0.00000 0.00000 -0.00001 -0.00001 -0.00632 D101 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13720 -0.00000 0.00000 -0.00001 -0.00001 3.13719 D104 -0.00255 -0.00000 0.00000 -0.00001 -0.00001 -0.00256 D105 0.00239 0.00000 0.00000 0.00001 0.00001 0.00239 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000916 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-5.379739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636853 5.304886 7.292607 2 9 0 -1.112308 7.929151 3.839708 3 9 0 3.889998 9.619424 3.879524 4 8 0 3.111836 5.625434 4.902864 5 1 0 3.255877 5.387749 3.965250 6 7 0 5.261687 7.451466 0.951911 7 7 0 4.353131 6.048882 2.459936 8 7 0 4.952804 7.085611 3.083756 9 7 0 2.052655 7.543044 8.479012 10 7 0 -0.385813 9.409316 15.449966 11 6 0 4.561607 6.314319 1.182926 12 6 0 5.485978 7.911001 2.171157 13 6 0 4.938233 7.172689 4.535969 14 6 0 3.537402 6.927667 5.062575 15 6 0 2.419005 8.007005 4.925746 16 6 0 1.062370 7.513057 4.591974 17 6 0 0.117100 8.365715 4.153050 18 6 0 0.347633 9.796830 4.257291 19 6 0 1.635825 10.182323 4.203109 20 6 0 2.660593 9.346067 4.363919 21 6 0 3.072453 7.578924 6.295719 22 6 0 2.291758 6.919455 7.363186 23 6 0 1.000721 5.525869 8.868886 24 6 0 1.320348 6.766154 9.349990 25 6 0 0.952468 7.318220 10.667588 26 6 0 0.309280 6.531027 11.632201 27 6 0 -0.038265 7.064017 12.863119 28 6 0 0.260119 8.402497 13.145988 29 6 0 0.906290 9.198393 12.194029 30 6 0 1.248138 8.654738 10.964822 31 6 0 -0.097697 8.960176 14.422229 32 1 0 4.195660 5.665669 0.400316 33 1 0 6.012168 8.815854 2.438662 34 1 0 0.832057 6.462258 4.716999 35 1 0 -0.482138 10.433515 4.559045 36 1 0 3.700132 8.372083 6.689701 37 1 0 0.433010 4.739027 9.343487 38 1 0 0.081122 5.490668 11.427860 39 1 0 -0.535447 6.451420 13.606580 40 1 0 1.135302 10.233771 12.420073 41 1 0 1.748117 9.261622 10.219537 42 1 0 5.324527 8.147967 4.821111 43 1 0 5.582413 6.391039 4.947619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134897 0.000000 3 F 5.944833 5.280309 0.000000 4 O 2.826517 4.927555 4.195797 0.000000 5 H 3.701271 5.055247 4.279782 0.977938 0.000000 6 N 7.612598 7.013941 3.892620 4.854512 4.166823 7 N 5.593425 5.942238 3.870205 2.772727 1.976622 8 N 5.646321 6.169976 2.860597 2.971604 2.557211 9 N 2.567060 5.629316 5.370519 4.193796 5.144617 10 N 9.353075 11.726754 12.337010 11.738511 12.701716 11 C 6.848456 6.469891 4.318150 4.051462 3.210108 12 C 6.916419 6.806009 2.895579 4.280490 3.815616 13 C 4.689014 6.137268 2.741574 2.421639 2.518343 14 C 3.349410 4.911026 2.961333 1.379283 1.911733 15 C 3.676308 3.695363 2.420391 2.480407 2.912629 16 C 3.535459 2.338431 3.597200 2.803584 3.117882 17 C 4.640597 1.341721 3.985142 4.127929 4.330759 18 C 5.572503 2.407079 3.566865 5.045604 5.289912 19 C 5.773595 3.572265 2.345817 4.840816 5.066467 20 C 5.094742 4.064139 1.349370 3.786448 4.022633 21 C 2.868097 4.864860 3.266499 2.399524 3.204056 22 C 1.743764 5.002205 4.688295 2.898310 3.849885 23 C 1.714104 5.960981 7.070987 4.494002 5.399116 24 C 2.543286 6.134622 6.683581 4.928245 5.885719 25 C 3.989034 7.159363 7.746125 6.384390 7.345321 26 C 4.700845 8.043544 9.080955 7.345638 8.292868 27 C 6.077101 9.128196 10.132440 8.680916 9.635004 28 C 6.764071 9.418835 10.026180 9.153876 10.116779 29 C 6.302147 8.687945 8.843686 8.413772 9.367730 30 C 4.985756 7.540917 7.623089 7.028327 7.981117 31 C 8.197641 10.680927 11.290924 10.584891 11.548034 32 H 7.360798 6.717685 5.275462 4.631332 3.697187 33 H 7.418292 7.314870 2.688013 4.966186 4.656127 34 H 2.936148 2.588816 4.474379 2.435613 2.755830 35 H 6.185897 2.680746 4.498895 6.012694 6.307543 36 H 3.745439 5.610546 3.080423 3.329108 4.065248 37 H 2.444492 6.546486 8.100860 5.261269 6.108588 38 H 4.422118 8.059189 9.409120 7.195760 8.110499 39 H 6.774930 9.894859 11.146140 9.473098 10.414450 40 H 7.129962 9.164370 8.994818 9.036143 9.973204 41 H 4.922911 7.117564 6.701600 6.583965 7.509749 42 H 5.271654 6.514896 2.260453 3.356464 3.553957 43 H 4.716581 6.957912 3.798364 2.586872 2.717427 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183125 6.614679 6.142385 0.000000 10 N 15.681869 14.229932 13.668342 7.617302 0.000000 11 C 1.355206 1.320861 2.088320 7.812649 15.414422 12 C 1.322135 2.198687 1.341037 7.191115 14.596220 13 C 3.609406 2.432118 1.454894 4.900134 12.347602 14 C 4.488328 2.865555 2.438039 3.775607 11.377525 15 C 4.917401 3.695308 3.265276 3.602107 10.981470 16 C 5.557708 4.185510 4.194390 4.011312 11.117060 17 C 6.127799 5.116473 5.115280 4.810105 11.356158 18 C 6.369788 5.772487 5.471333 5.080312 11.223371 19 C 5.583435 5.244782 4.673856 5.042111 11.453224 20 C 4.690096 4.166684 3.464493 4.533704 11.497174 21 C 5.776268 4.323701 3.754435 2.409989 9.955409 22 C 7.085758 5.389713 5.042052 1.300424 8.874953 23 C 9.194686 7.251678 7.177708 2.308152 7.766224 24 C 9.302233 7.562082 7.249998 1.377837 6.863453 25 C 10.629276 8.974479 8.577372 2.459842 5.388396 26 C 11.808562 10.035718 9.744013 3.742477 4.831462 27 C 13.042871 11.337595 10.979397 4.880759 3.508988 28 C 13.214222 11.682634 11.180518 5.072722 2.596002 29 C 12.182219 10.795957 10.189956 4.225599 3.509293 30 C 10.854254 9.421493 8.848610 2.839430 4.832773 31 C 14.575619 13.091293 12.553188 6.477199 1.158007 32 H 2.151683 2.100878 3.128954 8.566350 16.170861 33 H 2.152953 3.226297 2.128883 7.333732 14.511388 34 H 5.897122 4.202758 4.476227 4.100085 11.196648 35 H 7.409153 6.856462 6.551605 5.490549 10.939397 36 H 6.017327 4.869762 4.028280 2.569654 9.721781 37 H 10.054451 8.029093 8.069648 3.351578 7.731180 38 H 11.850253 9.949136 9.792916 4.098158 5.634818 39 H 13.955196 12.178173 11.884987 5.846526 3.488497 40 H 12.501481 11.272623 10.566506 4.859373 3.489092 41 H 10.075254 8.793133 8.119385 2.464889 5.650916 42 H 3.931892 3.305285 2.070068 4.944827 12.131427 43 H 4.146451 2.795849 2.086342 5.124163 12.451064 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537216 0.000000 14 C 4.059171 3.622733 1.516469 0.000000 15 C 4.632994 4.123505 2.682259 1.560290 0.000000 16 C 5.030233 5.058362 3.891182 2.586490 1.481839 17 C 5.725688 5.741038 4.981291 3.820168 2.454486 18 C 6.271936 5.857550 5.295033 4.365227 2.817958 19 C 5.713420 4.910337 4.480468 3.866195 2.422310 20 C 4.787909 3.853624 3.152906 2.665628 1.472108 21 C 5.473341 4.790343 2.596706 1.470020 1.577045 22 C 6.611658 6.176032 3.880865 2.616201 2.672092 23 C 8.507382 8.406305 6.081956 4.784119 4.869900 24 C 8.798344 8.378472 6.035657 4.829425 4.724479 25 C 10.197673 9.648495 7.314661 6.184706 5.966063 26 C 11.283466 10.872621 8.496790 7.330626 7.183731 27 C 12.575682 12.064522 9.701483 8.582101 8.362373 28 C 12.883250 12.165446 9.875708 8.846314 8.508207 29 C 11.955067 11.094543 8.888528 7.933258 7.519020 30 C 10.589718 9.789840 7.559327 6.562013 6.185542 31 C 14.282466 13.504331 11.238053 10.244421 9.870437 32 H 1.080343 3.137246 4.463872 4.874690 5.396098 33 H 3.152567 1.080367 2.872634 4.071196 4.444169 34 H 5.140147 5.499014 4.171111 2.766753 2.224461 35 H 7.335211 6.905323 6.325657 5.357351 3.799875 36 H 5.941474 4.880480 2.758623 2.181825 2.210454 37 H 9.280173 9.329320 7.023672 5.723076 5.842969 38 H 11.212128 10.988950 8.597609 7.384287 7.353580 39 H 13.429294 13.006031 10.618728 9.477074 9.300834 40 H 12.384472 11.373826 9.273166 8.416245 7.922835 41 H 9.912752 8.976202 6.844226 5.936593 5.481640 42 H 4.144961 2.665422 1.087058 2.177442 2.910820 43 H 3.901391 3.166754 1.093344 2.117370 3.552320 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416294 1.453308 0.000000 19 C 2.757725 2.368353 1.345726 0.000000 20 C 2.442591 2.734029 2.358885 1.332417 0.000000 21 C 2.635814 3.734191 4.061888 3.636014 2.650334 22 C 3.089236 4.138331 4.658916 4.589406 3.875576 23 C 4.716429 5.575359 6.319370 6.622341 6.135456 24 C 4.823187 5.569075 6.005560 6.185477 5.771751 25 C 6.079731 6.650887 6.899365 7.103489 6.838575 26 C 7.148169 7.703293 8.065745 8.383501 8.141317 27 C 8.356128 8.808170 9.037558 9.355329 9.204780 28 C 8.637469 8.994151 8.997819 9.221466 9.152996 29 C 7.788194 8.122409 7.978849 8.084253 8.025585 30 C 6.476970 6.911080 6.863399 6.942952 6.785638 31 C 10.003691 10.288614 10.209029 10.436913 10.436795 32 H 5.549806 6.165056 6.837402 6.435383 5.622447 33 H 5.552885 6.155776 6.029650 4.912524 3.901384 34 H 1.082984 2.110060 3.400790 3.840445 3.432866 35 H 3.303886 2.190825 1.088551 2.162302 3.331272 36 H 3.477956 4.390076 4.380157 3.704251 2.727370 37 H 5.537889 6.339819 7.173426 7.582857 7.140241 38 H 7.195988 7.822407 8.368460 8.753614 8.450860 39 H 9.216464 9.667449 9.968992 10.346948 10.199041 40 H 8.287746 8.536395 8.212329 8.232355 8.247191 41 H 5.932722 6.345481 6.147859 6.087504 5.926888 42 H 4.315275 5.254618 5.273150 4.257588 2.956520 43 H 4.670782 5.865180 6.283223 5.523015 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889512 2.424044 0.000000 24 C 3.613730 2.216874 1.368184 0.000000 25 C 4.865753 3.587727 2.539720 1.475188 0.000000 26 C 6.100103 4.722879 3.020653 2.507196 1.401371 27 C 7.285083 5.974878 4.404462 3.778442 2.422091 28 C 7.450750 6.306169 5.207406 4.267470 2.792394 29 C 6.488837 5.518163 4.955091 3.765075 2.422231 30 C 5.126990 4.131843 3.774120 2.485889 1.400732 31 C 8.831641 7.726845 6.621224 5.705453 4.230389 32 H 6.299041 7.326554 9.052286 9.464415 10.893398 33 H 5.004879 6.456680 8.791268 8.601215 9.775413 34 H 2.959506 3.056479 4.259512 4.668553 6.013043 35 H 4.878507 5.282644 6.697656 6.296956 7.005531 36 H 1.085498 2.132423 4.487383 3.914016 4.948118 37 H 4.931588 3.482930 1.080121 2.212838 2.945389 38 H 6.296646 4.842511 2.719420 2.734975 2.162684 39 H 8.230243 6.869651 5.065787 4.654201 3.406303 40 H 6.950430 6.155825 5.898591 4.635086 3.406621 41 H 4.470088 3.733635 4.042117 2.677024 2.147235 42 H 2.751384 4.143558 6.477282 6.201096 7.347426 43 H 3.086802 4.116138 6.092352 6.138956 7.417149 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400205 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386857 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916713 13.236425 13.617300 12.743303 11.367991 33 H 11.057329 12.179736 12.161569 11.017419 9.768180 34 H 6.935275 8.214550 8.668304 7.962281 6.634409 35 H 8.116976 8.972635 8.855031 7.857878 6.869635 36 H 6.270221 7.334694 7.315617 6.227838 4.936479 37 H 2.909430 4.244465 5.282983 5.313711 4.315779 38 H 1.084509 2.132991 3.385669 3.874938 3.404067 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147392 1.083391 42 H 8.611512 9.726683 9.747645 8.659338 7.390463 43 H 8.515231 9.731395 9.979280 9.069610 7.753515 31 32 33 34 35 31 C 0.000000 32 H 15.029995 0.000000 33 H 13.452032 4.168719 0.000000 34 H 10.064568 5.530112 6.128931 0.000000 35 H 9.980026 7.868238 7.020602 4.186041 0.000000 36 H 8.634891 6.864881 4.859401 3.970497 5.126459 37 H 6.625207 9.746616 9.768527 4.953095 7.493702 38 H 4.586471 11.771439 11.271196 6.822283 8.481133 39 H 2.674092 14.050132 13.159947 8.994156 9.885232 40 H 2.674127 13.217712 11.199236 8.582169 8.028186 41 H 4.600057 10.739574 8.883854 6.241276 6.195849 42 H 11.056295 5.194186 2.568071 4.799452 6.245779 43 H 11.341620 4.809076 3.515578 4.756484 7.298724 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621929 2.243524 0.000000 39 H 8.335004 4.695121 2.459680 0.000000 40 H 6.548389 6.336466 4.959114 4.301787 0.000000 41 H 4.130543 4.790702 4.296395 4.958221 2.482534 42 H 2.486064 7.483294 8.843283 10.695888 8.924371 43 H 3.240736 6.969157 8.548005 10.602333 9.506890 41 42 43 41 H 0.000000 42 H 6.570687 0.000000 43 H 7.122864 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276251 0.0637686 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2503268327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000106 0.000090 -0.000057 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2299 1470. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 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 -0.000000488 0.000000428 -0.000000984 2 9 0.000000303 0.000001711 -0.000000068 3 9 0.000000351 0.000001610 0.000000918 4 8 -0.000000088 0.000000827 -0.000000560 5 1 0.000000144 0.000001571 -0.000001002 6 7 0.000000043 0.000002282 0.000000531 7 7 0.000000127 0.000002213 -0.000001086 8 7 0.000000974 0.000001606 0.000000155 9 7 0.000000262 -0.000000635 -0.000000577 10 7 -0.000000179 -0.000003979 0.000000812 11 6 0.000000342 0.000002508 -0.000001239 12 6 -0.000000360 0.000002326 -0.000000260 13 6 0.000000134 0.000000924 -0.000000301 14 6 -0.000000223 0.000001019 -0.000000019 15 6 -0.000000220 0.000000770 -0.000000112 16 6 0.000000640 0.000001342 -0.000000002 17 6 -0.000000283 0.000001161 0.000000660 18 6 -0.000000142 0.000001363 0.000000790 19 6 0.000000410 0.000001224 0.000001511 20 6 0.000000059 0.000000597 0.000001071 21 6 -0.000000095 0.000000315 0.000000060 22 6 0.000000262 -0.000000244 -0.000000394 23 6 -0.000000087 -0.000001549 -0.000000729 24 6 -0.000000306 -0.000001149 -0.000000346 25 6 -0.000000207 -0.000001703 -0.000000207 26 6 -0.000000392 -0.000002364 0.000000044 27 6 -0.000000144 -0.000003077 -0.000000575 28 6 -0.000000208 -0.000002655 0.000000664 29 6 0.000000047 -0.000002563 0.000000291 30 6 0.000000003 -0.000001191 0.000000765 31 6 -0.000000078 -0.000003233 0.000000333 32 1 0.000000031 0.000002835 -0.000000762 33 1 0.000000218 0.000001797 0.000000734 34 1 -0.000000052 0.000001185 -0.000000426 35 1 0.000000125 0.000001139 0.000000987 36 1 -0.000000058 -0.000000139 0.000000429 37 1 -0.000000254 -0.000001047 -0.000001313 38 1 -0.000000270 -0.000001901 -0.000001054 39 1 -0.000000291 -0.000003001 -0.000000646 40 1 0.000000009 -0.000002434 0.000001186 41 1 -0.000000011 -0.000001561 0.000000736 42 1 0.000000149 0.000000823 0.000000373 43 1 -0.000000196 0.000000847 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003979 RMS 0.000001145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001053 RMS 0.000000196 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 66 73 74 76 85 86 95 106 108 113 114 144 162 DE= 1.02D-10 DEPred=-5.38D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 4.99D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00018 0.00193 0.00225 0.00334 0.00713 Eigenvalues --- 0.00961 0.01246 0.01525 0.01613 0.01684 Eigenvalues --- 0.01794 0.01850 0.01939 0.01992 0.02054 Eigenvalues --- 0.02093 0.02122 0.02143 0.02165 0.02175 Eigenvalues --- 0.02196 0.02206 0.02234 0.02279 0.02354 Eigenvalues --- 0.02485 0.02538 0.02596 0.02711 0.02780 Eigenvalues --- 0.02952 0.03508 0.04237 0.05312 0.05550 Eigenvalues --- 0.05733 0.05914 0.06634 0.06796 0.07556 Eigenvalues --- 0.07872 0.08012 0.09119 0.10337 0.12160 Eigenvalues --- 0.12858 0.13481 0.14471 0.14709 0.15661 Eigenvalues --- 0.15932 0.15958 0.16003 0.16015 0.16050 Eigenvalues --- 0.16092 0.17478 0.18679 0.19912 0.20732 Eigenvalues --- 0.21782 0.21993 0.22600 0.23013 0.23571 Eigenvalues --- 0.23949 0.24110 0.24592 0.24789 0.24999 Eigenvalues --- 0.25886 0.26525 0.27276 0.28630 0.28891 Eigenvalues --- 0.29823 0.30397 0.31587 0.32102 0.32694 Eigenvalues --- 0.33148 0.34070 0.34467 0.34572 0.34893 Eigenvalues --- 0.35016 0.35297 0.35387 0.35426 0.35472 Eigenvalues --- 0.35531 0.35596 0.35693 0.35869 0.35962 Eigenvalues --- 0.36193 0.37541 0.39094 0.40109 0.41937 Eigenvalues --- 0.42651 0.43800 0.45528 0.45938 0.46147 Eigenvalues --- 0.47277 0.47545 0.48410 0.49753 0.50322 Eigenvalues --- 0.51014 0.51442 0.51981 0.52589 0.54157 Eigenvalues --- 0.55343 0.56553 0.57214 0.60147 0.61258 Eigenvalues --- 0.64067 0.70920 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.19435954D-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: 0.18754 0.81246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012118 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 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55187 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60373 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 -0.00000 0.00000 -0.00000 0.00000 2.94852 R22 2.77793 0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 0.00000 2.51790 R32 2.79262 0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58549 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64600 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 -0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 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0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000698 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-1.137547D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636889 5.304882 7.292623 2 9 0 -1.112316 7.929034 3.839675 3 9 0 3.889944 9.619447 3.879524 4 8 0 3.111879 5.625444 4.902882 5 1 0 3.255934 5.387752 3.965272 6 7 0 5.261660 7.451497 0.951906 7 7 0 4.353179 6.048886 2.459950 8 7 0 4.952810 7.085647 3.083758 9 7 0 2.052655 7.543051 8.479016 10 7 0 -0.385779 9.409321 15.449980 11 6 0 4.561635 6.314320 1.182936 12 6 0 5.485937 7.911055 2.171147 13 6 0 4.938236 7.172740 4.535970 14 6 0 3.537411 6.927688 5.062581 15 6 0 2.418985 8.006996 4.925742 16 6 0 1.062365 7.513009 4.591969 17 6 0 0.117076 8.365635 4.153024 18 6 0 0.347570 9.796758 4.257244 19 6 0 1.635751 10.182287 4.203075 20 6 0 2.660540 9.346059 4.363906 21 6 0 3.072443 7.578943 6.295719 22 6 0 2.291768 6.919461 7.363193 23 6 0 1.000759 5.525858 8.868903 24 6 0 1.320361 6.766153 9.349999 25 6 0 0.952476 7.318222 10.667596 26 6 0 0.309089 6.531093 11.632130 27 6 0 -0.038447 7.064085 12.863048 28 6 0 0.260140 8.402503 13.145998 29 6 0 0.906502 9.198336 12.194116 30 6 0 1.248341 8.654680 10.964907 31 6 0 -0.097668 8.960184 14.422241 32 1 0 4.195711 5.665646 0.400335 33 1 0 6.012090 8.815933 2.438640 34 1 0 0.832077 6.462206 4.717010 35 1 0 -0.482225 10.433425 4.558972 36 1 0 3.700101 8.372122 6.689696 37 1 0 0.433079 4.738999 9.343512 38 1 0 0.080752 5.490787 11.427722 39 1 0 -0.535785 6.451538 13.606447 40 1 0 1.135668 10.233667 12.420220 41 1 0 1.748467 9.261515 10.219682 42 1 0 5.324509 8.148028 4.821103 43 1 0 5.582433 6.391108 4.947629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134896 0.000000 3 F 5.944828 5.280311 0.000000 4 O 2.826520 4.927551 4.195797 0.000000 5 H 3.701275 5.055245 4.279786 0.977937 0.000000 6 N 7.612595 7.013902 3.892629 4.854507 4.166816 7 N 5.593433 5.942241 3.870230 2.772732 1.976623 8 N 5.646326 6.169965 2.860607 2.971605 2.557206 9 N 2.567059 5.629344 5.370510 4.193794 5.144616 10 N 9.353079 11.726819 12.336993 11.738509 12.701716 11 C 6.848458 6.469875 4.318173 4.051462 3.210106 12 C 6.916417 6.805972 2.895575 4.280485 3.815607 13 C 4.689021 6.137262 2.741572 2.421638 2.518336 14 C 3.349413 4.911024 2.961329 1.379284 1.911733 15 C 3.676305 3.695363 2.420391 2.480407 2.912633 16 C 3.535454 2.338431 3.597202 2.803583 3.117887 17 C 4.640595 1.341720 3.985144 4.127927 4.330759 18 C 5.572506 2.407078 3.566865 5.045604 5.289913 19 C 5.773593 3.572265 2.345817 4.840816 5.066469 20 C 5.094738 4.064139 1.349370 3.786447 4.022636 21 C 2.868099 4.864867 3.266491 2.399523 3.204056 22 C 1.743764 5.002220 4.688288 2.898308 3.849885 23 C 1.714104 5.960997 7.070981 4.494003 5.399119 24 C 2.543286 6.134646 6.683573 4.928245 5.885722 25 C 3.989035 7.159397 7.746114 6.384391 7.345323 26 C 4.700848 8.043443 9.080933 7.345652 8.292878 27 C 6.077104 9.128121 10.132415 8.680927 9.635012 28 C 6.764074 9.418888 10.026164 9.153875 10.116780 29 C 6.302150 8.688121 8.843681 8.413759 9.367724 30 C 4.985759 7.541101 7.623090 7.028314 7.981111 31 C 8.197645 10.680987 11.290906 10.584889 11.548035 32 H 7.360798 6.717673 5.275490 4.631332 3.697186 33 H 7.418288 7.314824 2.687989 4.966179 4.656117 34 H 2.936138 2.588815 4.474383 2.435614 2.755839 35 H 6.185907 2.680742 4.498896 6.012698 6.307546 36 H 3.745441 5.610553 3.080410 3.329107 4.065247 37 H 2.444490 6.546510 8.100855 5.261269 6.108589 38 H 4.422122 8.058965 9.409095 7.195790 8.110521 39 H 6.774933 9.894707 11.146109 9.473116 10.414463 40 H 7.129965 9.164634 8.994821 9.036122 9.973193 41 H 4.922913 7.117870 6.701615 6.583940 7.509736 42 H 5.271663 6.514896 2.260447 3.356465 3.553952 43 H 4.716588 6.957905 3.798361 2.586868 2.717415 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183121 6.614687 6.142388 0.000000 10 N 15.681861 14.229937 13.668337 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812653 15.414424 12 C 1.322135 2.198686 1.341038 7.191111 14.596207 13 C 3.609407 2.432118 1.454895 4.900135 12.347593 14 C 4.488325 2.865564 2.438042 3.775606 11.377520 15 C 4.917393 3.695326 3.265281 3.602110 10.981475 16 C 5.557690 4.185525 4.194390 4.011323 11.117082 17 C 6.127768 5.116482 5.115273 4.810127 11.356203 18 C 6.369756 5.772497 5.471329 5.080342 11.223423 19 C 5.583415 5.244797 4.673856 5.042127 11.453249 20 C 4.690088 4.166704 3.464497 4.533706 11.497178 21 C 5.776266 4.323711 3.754439 2.409988 9.955404 22 C 7.085754 5.389722 5.042056 1.300423 8.874953 23 C 9.194683 7.251686 7.177713 2.308152 7.766231 24 C 9.302231 7.562091 7.250003 1.377838 6.863455 25 C 10.629273 8.974488 8.577375 2.459842 5.388397 26 C 11.808568 10.035739 9.744041 3.742487 4.831461 27 C 13.042873 11.337612 10.979419 4.880764 3.508986 28 C 13.214215 11.682641 11.180516 5.072720 2.596002 29 C 12.182205 10.795953 10.189931 4.225589 3.509295 30 C 10.854242 9.421490 8.848586 2.839418 4.832774 31 C 14.575611 13.091298 12.553183 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566354 16.170867 33 H 2.152953 3.226296 2.128882 7.333723 14.511368 34 H 5.897110 4.202774 4.476230 4.100089 11.196665 35 H 7.409118 6.856471 6.551601 5.490594 10.939476 36 H 6.017329 4.869772 4.028286 2.569651 9.721768 37 H 10.054446 8.029098 8.069650 3.351579 7.731195 38 H 11.850270 9.949172 9.792970 4.098177 5.634813 39 H 13.955203 12.178197 11.885023 5.846535 3.488494 40 H 12.501460 11.272610 10.566463 4.859359 3.489096 41 H 10.075234 8.793119 8.119337 2.464867 5.650918 42 H 3.931894 3.305287 2.070069 4.944830 12.131416 43 H 4.146458 2.795840 2.086342 5.124159 12.451046 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481602 2.537218 0.000000 14 C 4.059175 3.622728 1.516470 0.000000 15 C 4.633001 4.123494 2.682263 1.560291 0.000000 16 C 5.030234 5.058341 3.891182 2.586490 1.481838 17 C 5.725680 5.741006 4.981288 3.820167 2.454486 18 C 6.271929 5.857517 5.295033 4.365228 2.817960 19 C 5.713423 4.910312 4.480468 3.866196 2.422311 20 C 4.787919 3.853609 3.152906 2.665626 1.472107 21 C 5.473346 4.790339 2.596709 1.470019 1.577046 22 C 6.611661 6.176028 3.880867 2.616201 2.672093 23 C 8.507385 8.406303 6.081962 4.784122 4.869900 24 C 8.798348 8.378470 6.035662 4.829426 4.724480 25 C 10.197677 9.648491 7.314662 6.184707 5.966066 26 C 11.283474 10.872638 8.496835 7.330643 7.183702 27 C 12.575688 12.064533 9.701516 8.582113 8.362349 28 C 12.883253 12.165437 9.875702 8.846311 8.508210 29 C 11.955067 11.094514 8.888483 7.933241 7.519053 30 C 10.589719 9.789812 7.559279 6.561996 6.185581 31 C 14.282468 13.504319 11.238044 10.244416 9.870440 32 H 1.080343 3.137247 4.463872 4.874694 5.396108 33 H 3.152567 1.080367 2.872636 4.071187 4.444149 34 H 5.140151 5.499000 4.171112 2.766754 2.224460 35 H 7.335200 6.905289 6.325661 5.357357 3.799881 36 H 5.941481 4.880480 2.758629 2.181825 2.210454 37 H 9.280173 9.329316 7.023674 5.723077 5.842971 38 H 11.212143 10.988990 8.597695 7.384320 7.353528 39 H 13.429302 13.006054 10.618785 9.477093 9.300793 40 H 12.384470 11.373781 9.273090 8.416218 7.922889 41 H 9.912752 8.976154 6.844135 5.936561 5.481715 42 H 4.144964 2.665424 1.087058 2.177444 2.910826 43 H 3.901389 3.166765 1.093344 2.117368 3.552320 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757726 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358885 1.332417 0.000000 21 C 2.635816 3.734196 4.061898 3.636019 2.650332 22 C 3.089241 4.138344 4.658934 4.589415 3.875576 23 C 4.716432 5.575370 6.319386 6.622348 6.135455 24 C 4.823194 5.569093 6.005584 6.185488 5.771752 25 C 6.079741 6.650911 6.899396 7.103503 6.838575 26 C 7.148108 7.703210 8.065667 8.383442 8.141279 27 C 8.356080 8.808107 9.037498 9.355279 9.204746 28 C 8.637486 8.994188 8.997863 9.221486 9.152997 29 C 7.788277 8.122546 7.979000 8.084349 8.025625 30 C 6.477062 6.911228 6.863561 6.943057 6.785686 31 C 10.003710 10.288655 10.209076 10.436935 10.436796 32 H 5.549811 6.165052 6.837399 6.435392 5.622462 33 H 5.552856 6.155734 6.029604 4.912483 3.901354 34 H 1.082984 2.110059 3.400789 3.840445 3.432866 35 H 3.303887 2.190824 1.088550 2.162303 3.331274 36 H 3.477957 4.390081 4.380168 3.704256 2.727368 37 H 5.537896 6.339836 7.173448 7.582868 7.140242 38 H 7.195864 7.822231 8.368293 8.753497 8.450794 39 H 9.216377 9.667327 9.968872 10.346857 10.198986 40 H 8.287874 8.536604 8.212561 8.232508 8.247259 41 H 5.932887 6.345737 6.148142 6.087699 5.926983 42 H 4.315278 5.254621 5.273156 4.257593 2.956524 43 H 4.670779 5.865175 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100115 4.722888 3.020650 2.507198 1.401372 27 C 7.285090 5.974883 4.404462 3.778444 2.422091 28 C 7.450747 6.306169 5.207412 4.267472 2.792396 29 C 6.488823 5.518157 4.955101 3.765076 2.422232 30 C 5.126976 4.131836 3.774130 2.485890 1.400732 31 C 8.831636 7.726844 6.621230 5.705455 4.230390 32 H 6.299046 7.326557 9.052287 9.464420 10.893403 33 H 5.004869 6.456672 8.791263 8.601209 9.775405 34 H 2.959504 3.056479 4.259510 4.668554 6.013047 35 H 4.878526 5.282673 6.697683 6.296994 7.005579 36 H 1.085497 2.132423 4.487384 3.914015 4.948115 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296671 4.842530 2.719410 2.734981 2.162686 39 H 8.230255 6.869660 5.065785 4.654203 3.406304 40 H 6.950408 6.155815 5.898603 4.635086 3.406622 41 H 4.470061 3.733621 4.042129 2.677024 2.147235 42 H 2.751390 4.143563 6.477289 6.201103 7.347430 43 H 3.086802 4.116137 6.092355 6.138956 7.417147 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916713 13.236425 13.617306 12.743314 11.368003 33 H 11.057349 12.179748 12.161553 11.017376 9.768139 34 H 6.935211 8.214500 8.668316 7.962353 6.634489 35 H 8.116891 8.972573 8.855098 7.858080 6.869847 36 H 6.270248 7.334711 7.315606 6.227798 4.936436 37 H 2.909423 4.244466 5.282998 5.313733 4.315800 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611562 9.726722 9.747639 8.659287 7.390410 43 H 8.515299 9.731447 9.979267 9.069534 7.753435 31 32 33 34 35 31 C 0.000000 32 H 15.030000 0.000000 33 H 13.452012 4.168720 0.000000 34 H 10.064583 5.530119 6.128909 0.000000 35 H 9.980100 7.868231 7.020556 4.186041 0.000000 36 H 8.634878 6.864889 4.859396 3.970495 5.126480 37 H 6.625222 9.746614 9.768521 4.953097 7.493736 38 H 4.586468 11.771436 11.271244 6.822155 8.480939 39 H 2.674092 14.050127 13.159975 8.994068 9.885094 40 H 2.674128 13.217727 11.199170 8.582280 8.028493 41 H 4.600056 10.739592 8.883785 6.241418 6.196207 42 H 11.056285 5.194189 2.568072 4.799456 6.245791 43 H 11.341604 4.809072 3.515594 4.756482 7.298729 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621984 2.243490 0.000000 39 H 8.335036 4.695115 2.459676 0.000000 40 H 6.548326 6.336492 4.959114 4.301788 0.000000 41 H 4.130459 4.790727 4.296397 4.958221 2.482533 42 H 2.486072 7.483298 8.843377 10.695952 8.924285 43 H 3.240739 6.969154 8.548139 10.602423 9.506766 41 42 43 41 H 0.000000 42 H 6.570584 0.000000 43 H 7.122716 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276241 0.0637684 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2493511314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000136 -0.000101 0.000066 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2102 375. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000000037 -0.000001139 2 9 0.000000071 0.000001531 0.000000052 3 9 0.000000217 0.000001436 0.000000939 4 8 -0.000000005 0.000001071 -0.000000637 5 1 0.000000030 0.000001249 -0.000001232 6 7 0.000000091 0.000002539 0.000000122 7 7 0.000000097 0.000002015 -0.000000642 8 7 0.000000086 0.000001610 -0.000000002 9 7 0.000000047 -0.000000783 -0.000000175 10 7 -0.000000108 -0.000003908 0.000000646 11 6 0.000000188 0.000002566 -0.000000585 12 6 0.000000124 0.000002059 0.000000204 13 6 -0.000000020 0.000000973 -0.000000172 14 6 -0.000000000 0.000000743 -0.000000233 15 6 -0.000000117 0.000000908 0.000000205 16 6 0.000000173 0.000001102 -0.000000065 17 6 0.000000200 0.000001407 0.000000324 18 6 0.000000065 0.000001070 0.000000909 19 6 0.000000172 0.000001557 0.000001184 20 6 0.000000183 0.000000923 0.000000970 21 6 -0.000000007 0.000000226 0.000000005 22 6 -0.000000084 -0.000000251 -0.000000273 23 6 -0.000000146 -0.000000842 -0.000001016 24 6 -0.000000115 -0.000001098 -0.000000393 25 6 -0.000000157 -0.000001668 -0.000000078 26 6 -0.000000196 -0.000002045 -0.000000508 27 6 -0.000000137 -0.000002549 -0.000000361 28 6 -0.000000128 -0.000002816 0.000000318 29 6 -0.000000124 -0.000002527 0.000000726 30 6 -0.000000072 -0.000001790 0.000000465 31 6 -0.000000258 -0.000003316 0.000000760 32 1 0.000000142 0.000002903 -0.000000863 33 1 0.000000177 0.000001967 0.000000652 34 1 0.000000009 0.000001109 -0.000000540 35 1 0.000000196 0.000001232 0.000001208 36 1 0.000000060 0.000000004 0.000000423 37 1 -0.000000208 -0.000001070 -0.000001342 38 1 -0.000000200 -0.000002047 -0.000001080 39 1 -0.000000233 -0.000002976 -0.000000578 40 1 -0.000000053 -0.000002508 0.000001212 41 1 -0.000000011 -0.000001535 0.000000703 42 1 0.000000040 0.000000830 0.000000357 43 1 0.000000090 0.000000734 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003908 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000058 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 66 73 74 76 85 106 108 113 114 163 DE= -8.05D-11 DEPred=-1.14D-10 R= 7.08D-01 Trust test= 7.08D-01 RLast= 4.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00014 0.00188 0.00264 0.00312 0.00732 Eigenvalues --- 0.00946 0.01273 0.01537 0.01609 0.01719 Eigenvalues --- 0.01806 0.01862 0.01941 0.01998 0.02058 Eigenvalues --- 0.02093 0.02120 0.02144 0.02164 0.02175 Eigenvalues --- 0.02197 0.02206 0.02236 0.02281 0.02355 Eigenvalues --- 0.02494 0.02534 0.02596 0.02723 0.02769 Eigenvalues --- 0.03007 0.03513 0.04245 0.05286 0.05534 Eigenvalues --- 0.05742 0.05926 0.06637 0.06801 0.07568 Eigenvalues --- 0.07897 0.08000 0.09129 0.10508 0.12266 Eigenvalues --- 0.12884 0.13612 0.14477 0.14736 0.15667 Eigenvalues --- 0.15946 0.15957 0.16001 0.16013 0.16048 Eigenvalues --- 0.16096 0.17482 0.18645 0.19850 0.20734 Eigenvalues --- 0.21792 0.22003 0.22622 0.22949 0.23513 Eigenvalues --- 0.23935 0.24110 0.24567 0.24761 0.25005 Eigenvalues --- 0.25888 0.26608 0.27317 0.28262 0.28735 Eigenvalues --- 0.29813 0.30302 0.31460 0.32095 0.32762 Eigenvalues --- 0.33141 0.34081 0.34452 0.34564 0.34902 Eigenvalues --- 0.34990 0.35298 0.35367 0.35427 0.35471 Eigenvalues --- 0.35534 0.35559 0.35649 0.35850 0.35952 Eigenvalues --- 0.36192 0.37364 0.39341 0.39980 0.41926 Eigenvalues --- 0.42652 0.43796 0.45466 0.45927 0.45963 Eigenvalues --- 0.47315 0.47564 0.48127 0.49873 0.49937 Eigenvalues --- 0.51172 0.51419 0.52014 0.52623 0.54128 Eigenvalues --- 0.55369 0.56370 0.57068 0.59989 0.61229 Eigenvalues --- 0.64012 0.69731 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.83379397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90406 0.09594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.258981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636806 5.304919 7.292596 2 9 0 -1.112311 7.929010 3.839570 3 9 0 3.889938 9.619459 3.879536 4 8 0 3.111866 5.625454 4.902891 5 1 0 3.255947 5.387751 3.965287 6 7 0 5.261696 7.451484 0.951935 7 7 0 4.353225 6.048867 2.459980 8 7 0 4.952822 7.085649 3.083786 9 7 0 2.052630 7.543063 8.479016 10 7 0 -0.385672 9.409276 15.450042 11 6 0 4.561695 6.314293 1.182966 12 6 0 5.485943 7.911060 2.171174 13 6 0 4.938224 7.172754 4.535996 14 6 0 3.537392 6.927701 5.062587 15 6 0 2.418962 8.007004 4.925724 16 6 0 1.062353 7.513007 4.591925 17 6 0 0.117071 8.365623 4.152945 18 6 0 0.347553 9.796748 4.257156 19 6 0 1.635734 10.182286 4.203018 20 6 0 2.660523 9.346064 4.363884 21 6 0 3.072402 7.578962 6.295713 22 6 0 2.291720 6.919482 7.363183 23 6 0 1.000691 5.525889 8.868884 24 6 0 1.320326 6.766169 9.349995 25 6 0 0.952468 7.318226 10.667604 26 6 0 0.309096 6.531091 11.632142 27 6 0 -0.038412 7.064070 12.863074 28 6 0 0.260190 8.402483 13.146034 29 6 0 0.906537 9.198323 12.194148 30 6 0 1.248348 8.654679 10.964925 31 6 0 -0.097587 8.960150 14.422291 32 1 0 4.195799 5.665601 0.400366 33 1 0 6.012069 8.815954 2.438666 34 1 0 0.832067 6.462204 4.716970 35 1 0 -0.482254 10.433413 4.558851 36 1 0 3.700051 8.372146 6.689693 37 1 0 0.432996 4.739037 9.343487 38 1 0 0.080751 5.490787 11.427726 39 1 0 -0.535738 6.451518 13.606476 40 1 0 1.135715 10.233649 12.420260 41 1 0 1.748463 9.261520 10.219697 42 1 0 5.324488 8.148046 4.821129 43 1 0 5.582418 6.391128 4.947670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134870 0.000000 3 F 5.944816 5.280313 0.000000 4 O 2.826524 4.927544 4.195799 0.000000 5 H 3.701279 5.055242 4.279796 0.977938 0.000000 6 N 7.612592 7.013874 3.892645 4.854504 4.166811 7 N 5.593440 5.942246 3.870259 2.772736 1.976625 8 N 5.646331 6.169951 2.860618 2.971604 2.557203 9 N 2.567059 5.629410 5.370506 4.193791 5.144618 10 N 9.353079 11.726988 12.337002 11.738504 12.701718 11 C 6.848459 6.469868 4.318203 4.051462 3.210104 12 C 6.916415 6.805940 2.895576 4.280481 3.815602 13 C 4.689031 6.137255 2.741570 2.421638 2.518333 14 C 3.349416 4.911021 2.961327 1.379283 1.911733 15 C 3.676292 3.695362 2.420390 2.480407 2.912639 16 C 3.535432 2.338431 3.597204 2.803580 3.117890 17 C 4.640573 1.341720 3.985146 4.127922 4.330759 18 C 5.572486 2.407077 3.566865 5.045602 5.289914 19 C 5.773578 3.572267 2.345816 4.840817 5.066475 20 C 5.094723 4.064138 1.349371 3.786447 4.022642 21 C 2.868098 4.864873 3.266481 2.399522 3.204057 22 C 1.743763 5.002241 4.688280 2.898307 3.849887 23 C 1.714104 5.961021 7.070973 4.494005 5.399122 24 C 2.543286 6.134712 6.683568 4.928244 5.885724 25 C 3.989036 7.159498 7.746113 6.384387 7.345325 26 C 4.700848 8.043553 9.080933 7.345646 8.292877 27 C 6.077104 9.128252 10.132418 8.680921 9.635012 28 C 6.764074 9.419034 10.026170 9.153871 10.116782 29 C 6.302150 8.688260 8.843687 8.413756 9.367728 30 C 4.985759 7.541219 7.623092 7.028312 7.981116 31 C 8.197645 10.681146 11.290913 10.584884 11.548036 32 H 7.360800 6.717676 5.275525 4.631334 3.697187 33 H 7.418284 7.314779 2.687967 4.966173 4.656110 34 H 2.936114 2.588813 4.474386 2.435611 2.755842 35 H 6.185889 2.680740 4.498895 6.012698 6.307548 36 H 3.745445 5.610561 3.080394 3.329106 4.065247 37 H 2.444490 6.546526 8.100847 5.261271 6.108593 38 H 4.422121 8.059059 9.409092 7.195782 8.110517 39 H 6.774933 9.894840 11.146112 9.473109 10.414461 40 H 7.129966 9.164781 8.994828 9.036121 9.973198 41 H 4.922913 7.117978 6.701617 6.583940 7.509742 42 H 5.271672 6.514892 2.260439 3.356464 3.553949 43 H 4.716607 6.957899 3.798358 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614693 6.142382 0.000000 10 N 15.681863 14.229940 13.668323 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414435 12 C 1.322135 2.198687 1.341038 7.191101 14.596193 13 C 3.609407 2.432116 1.454894 4.900121 12.347562 14 C 4.488322 2.865571 2.438041 3.775603 11.377515 15 C 4.917391 3.695344 3.265283 3.602128 10.981512 16 C 5.557678 4.185538 4.194384 4.011363 11.117164 17 C 6.127747 5.116492 5.115263 4.810186 11.356336 18 C 6.369737 5.772509 5.471321 5.080403 11.223567 19 C 5.583406 5.244816 4.673854 5.042168 11.453348 20 C 4.690089 4.166725 3.464501 4.533725 11.497225 21 C 5.776263 4.323719 3.754439 2.409987 9.955404 22 C 7.085752 5.389728 5.042054 1.300423 8.874953 23 C 9.194681 7.251693 7.177712 2.308152 7.766231 24 C 9.302229 7.562097 7.249998 1.377838 6.863455 25 C 10.629272 8.974493 8.577367 2.459843 5.388397 26 C 11.808564 10.035740 9.744030 3.742486 4.831461 27 C 13.042870 11.337613 10.979406 4.880763 3.508986 28 C 13.214216 11.682645 11.180505 5.072721 2.596002 29 C 12.182208 10.795960 10.189922 4.225591 3.509295 30 C 10.854244 9.421498 8.848579 2.839420 4.832774 31 C 14.575612 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170891 33 H 2.152953 3.226296 2.128882 7.333706 14.511341 34 H 5.897098 4.202785 4.476225 4.100125 11.196739 35 H 7.409096 6.856483 6.551595 5.490670 10.939663 36 H 6.017327 4.869778 4.028285 2.569641 9.721753 37 H 10.054444 8.029104 8.069651 3.351579 7.731194 38 H 11.850263 9.949169 9.792957 4.098174 5.634814 39 H 13.955199 12.178196 11.885008 5.846534 3.488494 40 H 12.501466 11.272620 10.566455 4.859361 3.489095 41 H 10.075239 8.793129 8.119332 2.464869 5.650918 42 H 3.931895 3.305288 2.070069 4.944816 12.131382 43 H 4.146459 2.795829 2.086341 5.124136 12.450989 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622723 1.516470 0.000000 15 C 4.633013 4.123484 2.682264 1.560292 0.000000 16 C 5.030239 5.058322 3.891179 2.586488 1.481837 17 C 5.725680 5.740978 4.981283 3.820165 2.454485 18 C 6.271932 5.857490 5.295032 4.365229 2.817961 19 C 5.713435 4.910292 4.480469 3.866198 2.422313 20 C 4.787936 3.853598 3.152907 2.665627 1.472106 21 C 5.473350 4.790333 2.596709 1.470019 1.577046 22 C 6.611665 6.176022 3.880865 2.616200 2.672097 23 C 8.507389 8.406299 6.081961 4.784122 4.869902 24 C 8.798354 8.378461 6.035651 4.829424 4.724495 25 C 10.197684 9.648481 7.314645 6.184703 5.966089 26 C 11.283478 10.872625 8.496814 7.330637 7.183725 27 C 12.575694 12.064519 9.701492 8.582107 8.362377 28 C 12.883263 12.165424 9.875676 8.846306 8.508243 29 C 11.955080 11.094504 8.888459 7.933239 7.519086 30 C 10.589731 9.789803 7.559260 6.561994 6.185611 31 C 14.282479 13.504306 11.238016 10.244412 9.870476 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071178 4.444128 34 H 5.140154 5.498984 4.171110 2.766753 2.224459 35 H 7.335201 6.905262 6.325662 5.357361 3.799883 36 H 5.941484 4.880474 2.758627 2.181824 2.210454 37 H 9.280177 9.329313 7.023676 5.723078 5.842970 38 H 11.212142 10.988976 8.597674 7.384313 7.353545 39 H 13.429306 13.006039 10.618759 9.477086 9.300820 40 H 12.384485 11.373771 9.273067 8.416216 7.922926 41 H 9.912766 8.976147 6.844119 5.936561 5.481745 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636025 2.650331 22 C 3.089253 4.138363 4.658954 4.589428 3.875578 23 C 4.716442 5.575388 6.319404 6.622358 6.135455 24 C 4.823230 5.569147 6.005639 6.185524 5.771766 25 C 6.079794 6.650993 6.899481 7.103560 6.838601 26 C 7.148162 7.703296 8.065756 8.383500 8.141305 27 C 8.356144 8.808210 9.037606 9.355351 9.204780 28 C 8.637558 8.994303 8.997986 9.221570 9.153037 29 C 7.788348 8.122659 7.979124 8.084434 8.025666 30 C 6.477125 6.911325 6.863667 6.943129 6.785720 31 C 10.003789 10.288781 10.209213 10.437028 10.436841 32 H 5.549825 6.165062 6.837412 6.435413 5.622487 33 H 5.552826 6.155693 6.029561 4.912444 3.901326 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380180 3.704263 2.727366 37 H 5.537901 6.339847 7.173458 7.582873 7.140239 38 H 7.195909 7.822304 8.368367 8.753544 8.450813 39 H 9.216441 9.667430 9.968979 10.346929 10.199019 40 H 8.287950 8.536724 8.212695 8.232601 8.247305 41 H 5.932947 6.345829 6.148245 6.087770 5.927018 42 H 4.315275 5.254617 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100112 4.722887 3.020650 2.507198 1.401372 27 C 7.285088 5.974883 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488824 5.518158 4.955100 3.765076 2.422232 30 C 5.126976 4.131838 3.774129 2.485890 1.400732 31 C 8.831635 7.726844 6.621230 5.705455 4.230390 32 H 6.299054 7.326565 9.052295 9.464431 10.893418 33 H 5.004858 6.456661 8.791254 8.601194 9.775386 34 H 2.959507 3.056491 4.259521 4.668588 6.013096 35 H 4.878540 5.282700 6.697709 6.297065 7.005689 36 H 1.085497 2.132420 4.487383 3.914008 4.948104 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296667 4.842527 2.719411 2.734979 2.162686 39 H 8.230253 6.869659 5.065785 4.654203 3.406304 40 H 6.950410 6.155817 5.898602 4.635086 3.406622 41 H 4.470063 3.733623 4.042128 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201091 7.347410 43 H 3.086803 4.116133 6.092355 6.138937 7.417115 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236440 13.617327 12.743338 11.368024 33 H 11.057328 12.179725 12.161529 11.017354 9.768119 34 H 6.935262 8.214560 8.668382 7.962417 6.634545 35 H 8.117006 8.972713 8.855258 7.858240 6.869983 36 H 6.270236 7.334698 7.315593 6.227785 4.936424 37 H 2.909424 4.244467 5.282997 5.313731 4.315798 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611539 9.726694 9.747610 8.659260 7.390388 43 H 8.515262 9.731403 9.979220 9.069490 7.753399 31 32 33 34 35 31 C 0.000000 32 H 15.030023 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064654 5.530130 6.128884 0.000000 35 H 9.980276 7.868241 7.020512 4.186041 0.000000 36 H 8.634864 6.864895 4.859385 3.970497 5.126498 37 H 6.625222 9.746621 9.768514 4.953103 7.493753 38 H 4.586469 11.771443 11.271223 6.822198 8.481035 39 H 2.674091 14.050140 13.159951 8.994127 9.885234 40 H 2.674128 13.217754 11.199148 8.582347 8.028666 41 H 4.600057 10.739615 8.883766 6.241470 6.196338 42 H 11.056253 5.194190 2.568073 4.799454 6.245795 43 H 11.341551 4.809062 3.515606 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621973 2.243493 0.000000 39 H 8.335023 4.695116 2.459677 0.000000 40 H 6.548314 6.336490 4.959114 4.301788 0.000000 41 H 4.130449 4.790725 4.296396 4.958221 2.482534 42 H 2.486071 7.483299 8.843355 10.695924 8.924257 43 H 3.240738 6.969158 8.548104 10.602377 9.506721 41 42 43 41 H 0.000000 42 H 6.570564 0.000000 43 H 7.122684 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276217 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475094887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000063 0.000036 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1978 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2043 654. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000047 -0.000000117 -0.000001041 2 9 0.000000048 0.000001549 0.000000037 3 9 0.000000102 0.000001274 0.000001022 4 8 -0.000000008 0.000000887 -0.000000868 5 1 -0.000000022 0.000001325 -0.000001013 6 7 0.000000120 0.000002551 0.000000163 7 7 0.000000059 0.000001932 -0.000000661 8 7 0.000000111 0.000001652 -0.000000162 9 7 -0.000000082 -0.000000709 -0.000000051 10 7 -0.000000206 -0.000003855 0.000000770 11 6 0.000000102 0.000002599 -0.000000636 12 6 0.000000180 0.000002140 0.000000209 13 6 0.000000059 0.000000966 -0.000000040 14 6 0.000000022 0.000000834 -0.000000265 15 6 0.000000091 0.000000978 0.000000175 16 6 0.000000077 0.000001086 -0.000000055 17 6 0.000000168 0.000001346 0.000000343 18 6 0.000000177 0.000001330 0.000000954 19 6 0.000000173 0.000001224 0.000001202 20 6 0.000000222 0.000001136 0.000000798 21 6 0.000000049 0.000000249 0.000000009 22 6 -0.000000044 -0.000000212 -0.000000329 23 6 -0.000000183 -0.000000909 -0.000001000 24 6 -0.000000074 -0.000001081 -0.000000378 25 6 -0.000000106 -0.000001692 -0.000000183 26 6 -0.000000205 -0.000002115 -0.000000484 27 6 -0.000000206 -0.000002762 -0.000000377 28 6 -0.000000149 -0.000002800 0.000000327 29 6 -0.000000066 -0.000002385 0.000000647 30 6 -0.000000069 -0.000001812 0.000000481 31 6 -0.000000137 -0.000003326 0.000000582 32 1 0.000000102 0.000002919 -0.000000817 33 1 0.000000182 0.000001909 0.000000678 34 1 0.000000010 0.000001061 -0.000000554 35 1 0.000000166 0.000001197 0.000001241 36 1 0.000000021 0.000000025 0.000000385 37 1 -0.000000191 -0.000001051 -0.000001351 38 1 -0.000000214 -0.000002002 -0.000001021 39 1 -0.000000244 -0.000002991 -0.000000599 40 1 -0.000000052 -0.000002486 0.000001196 41 1 -0.000000028 -0.000001512 0.000000776 42 1 0.000000094 0.000000860 0.000000335 43 1 -0.000000001 0.000000786 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000027 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 66 73 74 76 85 106 108 113 114 164 DE= -5.41D-11 DEPred=-2.26D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00019 0.00185 0.00241 0.00311 0.00722 Eigenvalues --- 0.00954 0.01269 0.01538 0.01607 0.01715 Eigenvalues --- 0.01800 0.01856 0.01941 0.01996 0.02058 Eigenvalues --- 0.02093 0.02121 0.02143 0.02160 0.02175 Eigenvalues --- 0.02196 0.02206 0.02235 0.02281 0.02355 Eigenvalues --- 0.02499 0.02537 0.02592 0.02719 0.02780 Eigenvalues --- 0.02998 0.03521 0.04257 0.05293 0.05541 Eigenvalues --- 0.05752 0.05925 0.06640 0.06802 0.07570 Eigenvalues --- 0.07897 0.08029 0.09116 0.10530 0.12227 Eigenvalues --- 0.12877 0.13506 0.14480 0.14733 0.15702 Eigenvalues --- 0.15947 0.15976 0.16001 0.16020 0.16052 Eigenvalues --- 0.16094 0.17496 0.18638 0.19885 0.20720 Eigenvalues --- 0.21790 0.22015 0.22620 0.22918 0.23603 Eigenvalues --- 0.23951 0.24119 0.24549 0.24734 0.25018 Eigenvalues --- 0.25885 0.26606 0.27337 0.28034 0.28794 Eigenvalues --- 0.29841 0.30259 0.31416 0.32082 0.32752 Eigenvalues --- 0.33165 0.33970 0.34440 0.34523 0.34910 Eigenvalues --- 0.34984 0.35294 0.35354 0.35426 0.35476 Eigenvalues --- 0.35490 0.35557 0.35621 0.35860 0.35949 Eigenvalues --- 0.36193 0.37038 0.39355 0.39978 0.42005 Eigenvalues --- 0.42667 0.44007 0.45470 0.45855 0.45939 Eigenvalues --- 0.47317 0.47616 0.48016 0.49924 0.50016 Eigenvalues --- 0.51153 0.51393 0.51991 0.52596 0.54154 Eigenvalues --- 0.55337 0.56220 0.57063 0.59847 0.61132 Eigenvalues --- 0.64043 0.69211 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.72013716D-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: 0.54686 0.45314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 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0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.229963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636828 5.304910 7.292604 2 9 0 -1.112311 7.929007 3.839589 3 9 0 3.889937 9.619458 3.879536 4 8 0 3.111872 5.625452 4.902890 5 1 0 3.255948 5.387751 3.965286 6 7 0 5.261683 7.451491 0.951929 7 7 0 4.353219 6.048871 2.459975 8 7 0 4.952819 7.085651 3.083780 9 7 0 2.052636 7.543061 8.479017 10 7 0 -0.385694 9.409286 15.450029 11 6 0 4.561682 6.314299 1.182960 12 6 0 5.485936 7.911064 2.171167 13 6 0 4.938227 7.172754 4.535991 14 6 0 3.537397 6.927699 5.062587 15 6 0 2.418966 8.007002 4.925728 16 6 0 1.062356 7.513004 4.591934 17 6 0 0.117072 8.365620 4.152959 18 6 0 0.347553 9.796744 4.257170 19 6 0 1.635733 10.182284 4.203027 20 6 0 2.660523 9.346062 4.363889 21 6 0 3.072411 7.578959 6.295715 22 6 0 2.291732 6.919478 7.363186 23 6 0 1.000709 5.525881 8.868890 24 6 0 1.320334 6.766166 9.349997 25 6 0 0.952470 7.318226 10.667603 26 6 0 0.309080 6.531097 11.632134 27 6 0 -0.038434 7.064079 12.863063 28 6 0 0.260180 8.402488 13.146027 29 6 0 0.906545 9.198322 12.194147 30 6 0 1.248361 8.654675 10.964928 31 6 0 -0.097603 8.960158 14.422281 32 1 0 4.195782 5.665610 0.400361 33 1 0 6.012064 8.815957 2.438659 34 1 0 0.832071 6.462201 4.716980 35 1 0 -0.482253 10.433409 4.558869 36 1 0 3.700061 8.372143 6.689694 37 1 0 0.433020 4.739027 9.343494 38 1 0 0.080724 5.490796 11.427715 39 1 0 -0.535774 6.451531 13.606460 40 1 0 1.135731 10.233645 12.420262 41 1 0 1.748489 9.261511 10.219704 42 1 0 5.324492 8.148046 4.821123 43 1 0 5.582424 6.391128 4.947661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134876 0.000000 3 F 5.944818 5.280314 0.000000 4 O 2.826523 4.927545 4.195798 0.000000 5 H 3.701278 5.055241 4.279794 0.977938 0.000000 6 N 7.612591 7.013872 3.892641 4.854503 4.166811 7 N 5.593439 5.942244 3.870256 2.772735 1.976624 8 N 5.646329 6.169951 2.860616 2.971604 2.557203 9 N 2.567059 5.629398 5.370505 4.193791 5.144617 10 N 9.353079 11.726957 12.336997 11.738505 12.701718 11 C 6.848458 6.469865 4.318199 4.051461 3.210104 12 C 6.916414 6.805940 2.895574 4.280480 3.815602 13 C 4.689029 6.137256 2.741570 2.421638 2.518333 14 C 3.349415 4.911021 2.961327 1.379283 1.911733 15 C 3.676294 3.695362 2.420390 2.480407 2.912638 16 C 3.535437 2.338431 3.597204 2.803580 3.117889 17 C 4.640579 1.341720 3.985146 4.127922 4.330758 18 C 5.572492 2.407077 3.566865 5.045602 5.289913 19 C 5.773583 3.572267 2.345816 4.840817 5.066474 20 C 5.094726 4.064138 1.349370 3.786447 4.022641 21 C 2.868098 4.864873 3.266482 2.399522 3.204056 22 C 1.743763 5.002238 4.688280 2.898307 3.849886 23 C 1.714104 5.961017 7.070973 4.494004 5.399122 24 C 2.543286 6.134700 6.683567 4.928244 5.885723 25 C 3.989036 7.159479 7.746111 6.384388 7.345325 26 C 4.700848 8.043522 9.080930 7.345649 8.292878 27 C 6.077104 9.128219 10.132414 8.680923 9.635013 28 C 6.764075 9.419007 10.026165 9.153872 10.116781 29 C 6.302150 8.688244 8.843684 8.413756 9.367727 30 C 4.985759 7.541208 7.623090 7.028311 7.981114 31 C 8.197645 10.681117 11.290909 10.584885 11.548036 32 H 7.360799 6.717672 5.275521 4.631333 3.697186 33 H 7.418283 7.314780 2.687967 4.966173 4.656110 34 H 2.936119 2.588814 4.474386 2.435611 2.755842 35 H 6.185896 2.680740 4.498895 6.012698 6.307547 36 H 3.745444 5.610560 3.080395 3.329106 4.065247 37 H 2.444490 6.546525 8.100847 5.261270 6.108592 38 H 4.422121 8.059023 9.409089 7.195785 8.110519 39 H 6.774933 9.894801 11.146107 9.473112 10.414462 40 H 7.129966 9.164770 8.994825 9.036120 9.973196 41 H 4.922913 7.117978 6.701615 6.583938 7.509740 42 H 5.271670 6.514892 2.260439 3.356464 3.553950 43 H 4.716603 6.957900 3.798358 2.586868 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142383 0.000000 10 N 15.681860 14.229940 13.668326 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414432 12 C 1.322135 2.198687 1.341038 7.191102 14.596194 13 C 3.609407 2.432116 1.454894 4.900124 12.347568 14 C 4.488321 2.865570 2.438041 3.775603 11.377516 15 C 4.917389 3.695341 3.265283 3.602124 10.981504 16 C 5.557676 4.185536 4.194384 4.011354 11.117147 17 C 6.127745 5.116489 5.115263 4.810175 11.356311 18 C 6.369734 5.772506 5.471320 5.080392 11.223541 19 C 5.583402 5.244812 4.673853 5.042161 11.453329 20 C 4.690086 4.166722 3.464499 4.533720 11.497215 21 C 5.776262 4.323718 3.754439 2.409987 9.955404 22 C 7.085751 5.389727 5.042054 1.300423 8.874953 23 C 9.194680 7.251691 7.177712 2.308152 7.766231 24 C 9.302228 7.562096 7.249999 1.377838 6.863455 25 C 10.629271 8.974492 8.577369 2.459842 5.388397 26 C 11.808564 10.035741 9.744034 3.742487 4.831461 27 C 13.042869 11.337614 10.979410 4.880764 3.508986 28 C 13.214214 11.682644 11.180507 5.072721 2.596002 29 C 12.182205 10.795958 10.189922 4.225590 3.509295 30 C 10.854241 9.421495 8.848578 2.839419 4.832775 31 C 14.575610 13.091301 12.553173 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170886 33 H 2.152953 3.226296 2.128883 7.333707 14.511344 34 H 5.897098 4.202784 4.476225 4.100116 11.196723 35 H 7.409093 6.856480 6.551594 5.490658 10.939631 36 H 6.017326 4.869777 4.028285 2.569643 9.721756 37 H 10.054443 8.029103 8.069650 3.351579 7.731196 38 H 11.850264 9.949172 9.792963 4.098176 5.634814 39 H 13.955199 12.178198 11.885013 5.846535 3.488494 40 H 12.501461 11.272617 10.566453 4.859360 3.489096 41 H 10.075235 8.793126 8.119329 2.464867 5.650918 42 H 3.931895 3.305288 2.070069 4.944819 12.131389 43 H 4.146459 2.795831 2.086341 5.124141 12.451001 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622723 1.516470 0.000000 15 C 4.633010 4.123484 2.682264 1.560292 0.000000 16 C 5.030236 5.058322 3.891179 2.586488 1.481837 17 C 5.725676 5.740978 4.981283 3.820165 2.454485 18 C 6.271927 5.857489 5.295032 4.365229 2.817961 19 C 5.713430 4.910291 4.480469 3.866198 2.422313 20 C 4.787932 3.853596 3.152907 2.665627 1.472106 21 C 5.473349 4.790333 2.596709 1.470019 1.577046 22 C 6.611664 6.176021 3.880865 2.616200 2.672096 23 C 8.507387 8.406298 6.081961 4.784122 4.869901 24 C 8.798352 8.378462 6.035654 4.829425 4.724491 25 C 10.197682 9.648481 7.314649 6.184704 5.966083 26 C 11.283477 10.872628 8.496821 7.330639 7.183717 27 C 12.575692 12.064522 9.701500 8.582109 8.362368 28 C 12.883261 12.165425 9.875681 8.846307 8.508236 29 C 11.955076 11.094503 8.888461 7.933238 7.519081 30 C 10.589728 9.789802 7.559261 6.561993 6.185607 31 C 14.282476 13.504307 11.238022 10.244412 9.870468 32 H 1.080344 3.137247 4.463871 4.874699 5.396123 33 H 3.152567 1.080367 2.872637 4.071178 4.444128 34 H 5.140152 5.498984 4.171110 2.766753 2.224459 35 H 7.335197 6.905261 6.325662 5.357361 3.799883 36 H 5.941483 4.880474 2.758628 2.181824 2.210454 37 H 9.280175 9.329312 7.023675 5.723077 5.842970 38 H 11.212142 10.988981 8.597685 7.384317 7.353537 39 H 13.429304 13.006042 10.618769 9.477089 9.300810 40 H 12.384481 11.373769 9.273067 8.416214 7.922921 41 H 9.912762 8.976144 6.844116 5.936558 5.481744 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636025 2.650331 22 C 3.089251 4.138360 4.658952 4.589427 3.875578 23 C 4.716440 5.575386 6.319402 6.622357 6.135455 24 C 4.823223 5.569137 6.005630 6.185518 5.771763 25 C 6.079783 6.650978 6.899466 7.103549 6.838595 26 C 7.148145 7.703272 8.065732 8.383484 8.141296 27 C 8.356126 8.808183 9.037580 9.355333 9.204770 28 C 8.637544 8.994281 8.997964 9.221554 9.153028 29 C 7.788338 8.122645 7.979110 8.084423 8.025660 30 C 6.477118 6.911316 6.863658 6.943122 6.785715 31 C 10.003773 10.288757 10.209188 10.437011 10.436831 32 H 5.549821 6.165057 6.837406 6.435407 5.622482 33 H 5.552827 6.155694 6.029562 4.912445 3.901326 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704263 2.727366 37 H 5.537900 6.339846 7.173459 7.582873 7.140240 38 H 7.195889 7.822276 8.368340 8.753526 8.450804 39 H 9.216421 9.667399 9.968949 10.346907 10.199007 40 H 8.287942 8.536714 8.212685 8.232593 8.247300 41 H 5.932946 6.345828 6.148245 6.087769 5.927017 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100114 4.722888 3.020650 2.507198 1.401372 27 C 7.285089 5.974883 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488823 5.518157 4.955101 3.765076 2.422232 30 C 5.126975 4.131837 3.774130 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299053 7.326563 9.052292 9.464428 10.893414 33 H 5.004858 6.456661 8.791254 8.601196 9.775388 34 H 2.959506 3.056487 4.259517 4.668580 6.013084 35 H 4.878540 5.282698 6.697707 6.297055 7.005671 36 H 1.085497 2.132421 4.487383 3.914010 4.948107 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296669 4.842529 2.719410 2.734980 2.162686 39 H 8.230254 6.869660 5.065785 4.654203 3.406304 40 H 6.950408 6.155816 5.898603 4.635086 3.406622 41 H 4.470061 3.733621 4.042129 2.677024 2.147235 42 H 2.751390 4.143561 6.477288 6.201094 7.347415 43 H 3.086803 4.116135 6.092355 6.138942 7.417123 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916721 13.236436 13.617322 12.743333 11.368020 33 H 11.057333 12.179729 12.161532 11.017354 9.768119 34 H 6.935245 8.214542 8.668367 7.962407 6.634538 35 H 8.116977 8.972680 8.855231 7.858223 6.869971 36 H 6.270241 7.334703 7.315595 6.227785 4.936424 37 H 2.909424 4.244467 5.282998 5.313733 4.315800 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611548 9.726703 9.747616 8.659262 7.390389 43 H 8.515276 9.731417 9.979230 9.069495 7.753402 31 32 33 34 35 31 C 0.000000 32 H 15.030018 0.000000 33 H 13.451990 4.168720 0.000000 34 H 10.064638 5.530127 6.128886 0.000000 35 H 9.980246 7.868234 7.020513 4.186041 0.000000 36 H 8.634866 6.864894 4.859386 3.970496 5.126498 37 H 6.625223 9.746619 9.768513 4.953101 7.493754 38 H 4.586469 11.771440 11.271230 6.822178 8.481003 39 H 2.674091 14.050136 13.159957 8.994107 9.885196 40 H 2.674128 13.217749 11.199146 8.582340 8.028654 41 H 4.600057 10.739611 8.883764 6.241468 6.196338 42 H 11.056260 5.194190 2.568073 4.799454 6.245795 43 H 11.341562 4.809063 3.515606 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621979 2.243490 0.000000 39 H 8.335028 4.695115 2.459677 0.000000 40 H 6.548312 6.336493 4.959114 4.301788 0.000000 41 H 4.130445 4.790727 4.296396 4.958221 2.482534 42 H 2.486072 7.483299 8.843367 10.695935 8.924257 43 H 3.240739 6.969157 8.548122 10.602395 9.506723 41 42 43 41 H 0.000000 42 H 6.570561 0.000000 43 H 7.122681 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276222 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479532799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000025 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3010 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2017 768. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000142 -0.000000171 -0.000001070 2 9 0.000000116 0.000001555 0.000000051 3 9 0.000000211 0.000001312 0.000000979 4 8 -0.000000025 0.000000887 -0.000000882 5 1 0.000000005 0.000001326 -0.000000985 6 7 0.000000199 0.000002612 0.000000060 7 7 0.000000070 0.000001945 -0.000000658 8 7 0.000000075 0.000001676 -0.000000157 9 7 -0.000000002 -0.000000722 0.000000076 10 7 -0.000000158 -0.000003842 0.000000832 11 6 0.000000111 0.000002539 -0.000000540 12 6 0.000000134 0.000002104 0.000000232 13 6 0.000000067 0.000000989 -0.000000110 14 6 0.000000031 0.000000778 -0.000000282 15 6 0.000000101 0.000000897 0.000000227 16 6 0.000000040 0.000001097 -0.000000050 17 6 0.000000096 0.000001349 0.000000292 18 6 0.000000214 0.000001356 0.000000958 19 6 0.000000130 0.000001195 0.000001189 20 6 0.000000119 0.000001214 0.000000829 21 6 0.000000044 0.000000265 0.000000000 22 6 -0.000000094 -0.000000218 -0.000000313 23 6 -0.000000165 -0.000000851 -0.000001013 24 6 -0.000000090 -0.000001101 -0.000000427 25 6 -0.000000122 -0.000001701 -0.000000193 26 6 -0.000000179 -0.000002127 -0.000000499 27 6 -0.000000150 -0.000002608 -0.000000280 28 6 -0.000000159 -0.000002757 0.000000408 29 6 -0.000000151 -0.000002434 0.000000754 30 6 -0.000000107 -0.000001791 0.000000481 31 6 -0.000000129 -0.000003449 0.000000334 32 1 0.000000127 0.000002911 -0.000000824 33 1 0.000000167 0.000001912 0.000000678 34 1 0.000000020 0.000001049 -0.000000556 35 1 0.000000173 0.000001185 0.000001226 36 1 0.000000048 0.000000051 0.000000410 37 1 -0.000000185 -0.000001037 -0.000001366 38 1 -0.000000193 -0.000002011 -0.000001020 39 1 -0.000000202 -0.000003002 -0.000000608 40 1 -0.000000068 -0.000002507 0.000001169 41 1 -0.000000056 -0.000001503 0.000000746 42 1 0.000000086 0.000000849 0.000000350 43 1 -0.000000006 0.000000781 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000042 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 66 73 74 76 85 106 108 113 114 165 DE= 6.82D-12 DEPred=-3.23D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00002 0.00193 0.00280 0.00305 0.00772 Eigenvalues --- 0.00944 0.01274 0.01510 0.01603 0.01747 Eigenvalues --- 0.01817 0.01883 0.01943 0.02003 0.02056 Eigenvalues --- 0.02093 0.02118 0.02144 0.02160 0.02175 Eigenvalues --- 0.02196 0.02206 0.02239 0.02286 0.02357 Eigenvalues --- 0.02496 0.02538 0.02590 0.02710 0.02876 Eigenvalues --- 0.02990 0.03473 0.04203 0.05336 0.05580 Eigenvalues --- 0.05784 0.05921 0.06658 0.06822 0.07567 Eigenvalues --- 0.07858 0.08012 0.09150 0.10490 0.12429 Eigenvalues --- 0.12879 0.13598 0.14534 0.14720 0.15491 Eigenvalues --- 0.15932 0.15950 0.16001 0.16012 0.16055 Eigenvalues --- 0.16101 0.17440 0.18600 0.19958 0.20797 Eigenvalues --- 0.21795 0.21920 0.22509 0.22633 0.23373 Eigenvalues --- 0.23956 0.24166 0.24568 0.24773 0.25004 Eigenvalues --- 0.25825 0.26432 0.27414 0.27890 0.28837 Eigenvalues --- 0.29886 0.30348 0.31401 0.32021 0.32914 Eigenvalues --- 0.33111 0.34106 0.34463 0.34690 0.34930 Eigenvalues --- 0.34954 0.35294 0.35366 0.35430 0.35470 Eigenvalues --- 0.35557 0.35580 0.35610 0.35859 0.35950 Eigenvalues --- 0.36198 0.37467 0.39923 0.40152 0.41841 Eigenvalues --- 0.42682 0.43368 0.45580 0.45883 0.45952 Eigenvalues --- 0.47308 0.47514 0.47927 0.49337 0.50430 Eigenvalues --- 0.50946 0.51468 0.52123 0.52368 0.54156 Eigenvalues --- 0.55331 0.56257 0.57737 0.59761 0.62717 Eigenvalues --- 0.64052 0.69976 1.29694 Eigenvalue 1 is 2.11D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.49639 0.49164 0.46570 0.46095 0.08922 D24 D23 D22 D21 D20 1 0.08914 0.08781 0.07202 0.07194 0.07061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.64469298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.01212 1.01212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 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D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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=-9.003427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636833 5.304907 7.292605 2 9 0 -1.112309 7.929019 3.839599 3 9 0 3.889945 9.619455 3.879539 4 8 0 3.111869 5.625450 4.902888 5 1 0 3.255941 5.387751 3.965283 6 7 0 5.261678 7.451491 0.951927 7 7 0 4.353210 6.048872 2.459971 8 7 0 4.952817 7.085647 3.083777 9 7 0 2.052639 7.543059 8.479017 10 7 0 -0.385709 9.409290 15.450022 11 6 0 4.561671 6.314302 1.182957 12 6 0 5.485936 7.911060 2.171166 13 6 0 4.938229 7.172747 4.535989 14 6 0 3.537399 6.927696 5.062586 15 6 0 2.418971 8.007002 4.925731 16 6 0 1.062359 7.513009 4.591939 17 6 0 0.117076 8.365628 4.152967 18 6 0 0.347562 9.796752 4.257179 19 6 0 1.635743 10.182287 4.203034 20 6 0 2.660531 9.346062 4.363893 21 6 0 3.072417 7.578956 6.295716 22 6 0 2.291736 6.919475 7.363187 23 6 0 1.000712 5.525879 8.868890 24 6 0 1.320337 6.766164 9.349997 25 6 0 0.952471 7.318225 10.667602 26 6 0 0.309098 6.531090 11.632140 27 6 0 -0.038420 7.064073 12.863068 28 6 0 0.260174 8.402489 13.146023 29 6 0 0.906522 9.198328 12.194136 30 6 0 1.248342 8.654680 10.964919 31 6 0 -0.097614 8.960160 14.422275 32 1 0 4.195766 5.665617 0.400356 33 1 0 6.012069 8.815950 2.438658 34 1 0 0.832071 6.462207 4.716985 35 1 0 -0.482242 10.433419 4.558880 36 1 0 3.700069 8.372137 6.689695 37 1 0 0.433021 4.739026 9.343495 38 1 0 0.080759 5.490784 11.427728 39 1 0 -0.535746 6.451522 13.606470 40 1 0 1.135692 10.233657 12.420245 41 1 0 1.748458 9.261520 10.219690 42 1 0 5.324497 8.148037 4.821122 43 1 0 5.582423 6.391118 4.947656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134880 0.000000 3 F 5.944818 5.280314 0.000000 4 O 2.826522 4.927545 4.195798 0.000000 5 H 3.701277 5.055240 4.279793 0.977938 0.000000 6 N 7.612590 7.013871 3.892638 4.854503 4.166811 7 N 5.593437 5.942241 3.870252 2.772734 1.976624 8 N 5.646328 6.169951 2.860615 2.971603 2.557203 9 N 2.567059 5.629392 5.370504 4.193791 5.144617 10 N 9.353079 11.726938 12.336995 11.738506 12.701718 11 C 6.848457 6.469862 4.318195 4.051461 3.210104 12 C 6.916414 6.805941 2.895573 4.280481 3.815602 13 C 4.689027 6.137256 2.741570 2.421638 2.518334 14 C 3.349415 4.911021 2.961327 1.379283 1.911733 15 C 3.676296 3.695362 2.420390 2.480407 2.912638 16 C 3.535439 2.338431 3.597204 2.803580 3.117888 17 C 4.640582 1.341720 3.985146 4.127922 4.330757 18 C 5.572495 2.407077 3.566865 5.045601 5.289912 19 C 5.773585 3.572267 2.345816 4.840816 5.066473 20 C 5.094728 4.064138 1.349370 3.786446 4.022640 21 C 2.868098 4.864872 3.266481 2.399522 3.204056 22 C 1.743763 5.002237 4.688279 2.898307 3.849886 23 C 1.714104 5.961016 7.070973 4.494004 5.399121 24 C 2.543286 6.134695 6.683567 4.928244 5.885723 25 C 3.989035 7.159470 7.746110 6.384388 7.345324 26 C 4.700848 8.043525 9.080930 7.345648 8.292877 27 C 6.077104 9.128217 10.132414 8.680922 9.635012 28 C 6.764074 9.418992 10.026164 9.153872 10.116781 29 C 6.302150 8.688217 8.843681 8.413757 9.367727 30 C 4.985759 7.541183 7.623087 7.028313 7.981114 31 C 8.197645 10.681100 11.290907 10.584885 11.548036 32 H 7.360798 6.717666 5.275516 4.631332 3.697185 33 H 7.418283 7.314783 2.687968 4.966173 4.656111 34 H 2.936121 2.588814 4.474386 2.435611 2.755841 35 H 6.185900 2.680740 4.498895 6.012698 6.307546 36 H 3.745444 5.610560 3.080394 3.329106 4.065247 37 H 2.444490 6.546523 8.100847 5.261270 6.108592 38 H 4.422121 8.059039 9.409090 7.195783 8.110517 39 H 6.774933 9.894806 11.146108 9.473111 10.414461 40 H 7.129965 9.164734 8.994821 9.036121 9.973196 41 H 4.922913 7.117942 6.701611 6.583940 7.509740 42 H 5.271668 6.514893 2.260440 3.356464 3.553950 43 H 4.716601 6.957900 3.798357 2.586868 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614691 6.142383 0.000000 10 N 15.681860 14.229939 13.668328 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414430 12 C 1.322135 2.198687 1.341038 7.191102 14.596196 13 C 3.609407 2.432117 1.454894 4.900126 12.347573 14 C 4.488321 2.865569 2.438041 3.775603 11.377517 15 C 4.917387 3.695339 3.265282 3.602122 10.981500 16 C 5.557676 4.185533 4.194384 4.011350 11.117137 17 C 6.127743 5.116486 5.115262 4.810170 11.356296 18 C 6.369731 5.772502 5.471319 5.080388 11.223527 19 C 5.583399 5.244808 4.673852 5.042158 11.453320 20 C 4.690083 4.166719 3.464498 4.533718 11.497210 21 C 5.776261 4.323716 3.754438 2.409987 9.955404 22 C 7.085750 5.389726 5.042054 1.300423 8.874953 23 C 9.194679 7.251690 7.177712 2.308152 7.766230 24 C 9.302227 7.562095 7.249999 1.377838 6.863455 25 C 10.629270 8.974491 8.577369 2.459842 5.388397 26 C 11.808562 10.035739 9.744032 3.742486 4.831461 27 C 13.042868 11.337613 10.979409 4.880764 3.508986 28 C 13.214213 11.682643 11.180508 5.072721 2.596002 29 C 12.182204 10.795958 10.189925 4.225590 3.509296 30 C 10.854240 9.421495 8.848581 2.839419 4.832775 31 C 14.575609 13.091301 12.553174 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170882 33 H 2.152953 3.226296 2.128883 7.333708 14.511347 34 H 5.897098 4.202782 4.476225 4.100112 11.196713 35 H 7.409090 6.856476 6.551593 5.490653 10.939612 36 H 6.017325 4.869776 4.028285 2.569644 9.721759 37 H 10.054442 8.029102 8.069650 3.351580 7.731194 38 H 11.850262 9.949169 9.792959 4.098175 5.634814 39 H 13.955197 12.178196 11.885011 5.846534 3.488493 40 H 12.501461 11.272617 10.566458 4.859361 3.489096 41 H 10.075235 8.793127 8.119334 2.464869 5.650918 42 H 3.931895 3.305288 2.070069 4.944821 12.131394 43 H 4.146459 2.795832 2.086341 5.124144 12.451010 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059176 3.622723 1.516470 0.000000 15 C 4.633007 4.123483 2.682264 1.560292 0.000000 16 C 5.030234 5.058323 3.891179 2.586488 1.481837 17 C 5.725673 5.740979 4.981283 3.820165 2.454485 18 C 6.271923 5.857489 5.295031 4.365229 2.817961 19 C 5.713425 4.910290 4.480469 3.866198 2.422313 20 C 4.787928 3.853596 3.152907 2.665627 1.472106 21 C 5.473347 4.790332 2.596709 1.470019 1.577046 22 C 6.611663 6.176021 3.880866 2.616200 2.672095 23 C 8.507386 8.406298 6.081961 4.784122 4.869901 24 C 8.798350 8.378462 6.035654 4.829424 4.724490 25 C 10.197680 9.648482 7.314651 6.184704 5.966081 26 C 11.283475 10.872627 8.496819 7.330638 7.183718 27 C 12.575690 12.064521 9.701499 8.582108 8.362368 28 C 12.883259 12.165426 9.875685 8.846308 8.508232 29 C 11.955074 11.094505 8.888468 7.933239 7.519074 30 C 10.589726 9.789804 7.559268 6.561995 6.185600 31 C 14.282474 13.504308 11.238025 10.244413 9.870464 32 H 1.080343 3.137247 4.463871 4.874698 5.396119 33 H 3.152567 1.080367 2.872637 4.071179 4.444130 34 H 5.140151 5.498985 4.171110 2.766753 2.224459 35 H 7.335192 6.905261 6.325662 5.357361 3.799883 36 H 5.941482 4.880473 2.758628 2.181824 2.210454 37 H 9.280174 9.329312 7.023675 5.723077 5.842970 38 H 11.212141 10.988977 8.597679 7.384314 7.353540 39 H 13.429303 13.006041 10.618766 9.477088 9.300811 40 H 12.384479 11.373773 9.273076 8.416217 7.922912 41 H 9.912760 8.976148 6.844127 5.936561 5.481733 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901384 3.166770 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636026 2.650331 22 C 3.089250 4.138359 4.658951 4.589426 3.875577 23 C 4.716439 5.575385 6.319402 6.622357 6.135455 24 C 4.823219 5.569133 6.005627 6.185516 5.771761 25 C 6.079777 6.650970 6.899460 7.103545 6.838593 26 C 7.148146 7.703274 8.065735 8.383487 8.141298 27 C 8.356125 8.808182 9.037579 9.355333 9.204770 28 C 8.637535 8.994269 8.997953 9.221547 9.153024 29 C 7.788324 8.122624 7.979088 8.084408 8.025652 30 C 6.477103 6.911295 6.863637 6.943108 6.785708 31 C 10.003763 10.288744 10.209175 10.437002 10.436826 32 H 5.549817 6.165052 6.837399 6.435401 5.622477 33 H 5.552829 6.155696 6.029564 4.912446 3.901328 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704263 2.727366 37 H 5.537899 6.339845 7.173459 7.582874 7.140240 38 H 7.195897 7.822288 8.368352 8.753535 8.450808 39 H 9.216423 9.667403 9.968954 10.346912 10.199009 40 H 8.287923 8.536685 8.212654 8.232573 8.247289 41 H 5.932925 6.345798 6.148213 6.087747 5.927005 42 H 4.315276 5.254618 5.273156 4.257594 2.956525 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020650 2.507198 1.401372 27 C 7.285089 5.974883 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488824 5.518158 4.955100 3.765076 2.422232 30 C 5.126976 4.131837 3.774129 2.485890 1.400732 31 C 8.831636 7.726844 6.621230 5.705455 4.230390 32 H 6.299051 7.326561 9.052291 9.464426 10.893411 33 H 5.004858 6.456661 8.791254 8.601196 9.775389 34 H 2.959505 3.056486 4.259515 4.668575 6.013078 35 H 4.878540 5.282697 6.697707 6.297050 7.005663 36 H 1.085497 2.132421 4.487383 3.914011 4.948108 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296668 4.842528 2.719411 2.734980 2.162686 39 H 8.230253 6.869659 5.065785 4.654203 3.406304 40 H 6.950410 6.155816 5.898602 4.635086 3.406622 41 H 4.470063 3.733622 4.042128 2.677024 2.147235 42 H 2.751390 4.143561 6.477288 6.201095 7.347417 43 H 3.086803 4.116135 6.092355 6.138944 7.417126 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916719 13.236434 13.617318 12.743329 11.368016 33 H 11.057331 12.179729 12.161534 11.017358 9.768123 34 H 6.935245 8.214540 8.668359 7.962393 6.634524 35 H 8.116981 8.972680 8.855217 7.858196 6.869946 36 H 6.270240 7.334702 7.315598 6.227790 4.936429 37 H 2.909424 4.244467 5.282997 5.313731 4.315798 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611545 9.726703 9.747620 8.659270 7.390397 43 H 8.515273 9.731417 9.979237 9.069507 7.753413 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451993 4.168720 0.000000 34 H 10.064629 5.530125 6.128888 0.000000 35 H 9.980229 7.868228 7.020515 4.186041 0.000000 36 H 8.634869 6.864892 4.859386 3.970496 5.126497 37 H 6.625222 9.746617 9.768514 4.953099 7.493754 38 H 4.586469 11.771439 11.271226 6.822185 8.481018 39 H 2.674091 14.050135 13.159955 8.994108 9.885203 40 H 2.674128 13.217744 11.199153 8.582322 8.028616 41 H 4.600057 10.739606 8.883770 6.241449 6.196300 42 H 11.056264 5.194190 2.568072 4.799455 6.245795 43 H 11.341570 4.809065 3.515605 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621975 2.243493 0.000000 39 H 8.335027 4.695116 2.459677 0.000000 40 H 6.548319 6.336490 4.959114 4.301788 0.000000 41 H 4.130454 4.790725 4.296396 4.958221 2.482534 42 H 2.486072 7.483298 8.843360 10.695932 8.924268 43 H 3.240740 6.969157 8.548113 10.602391 9.506740 41 42 43 41 H 0.000000 42 H 6.570573 0.000000 43 H 7.122699 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276226 0.0637682 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2482790267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000006 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 771 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2102 375. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000159 -0.000000167 -0.000001082 2 9 0.000000147 0.000001560 0.000000068 3 9 0.000000211 0.000001358 0.000000970 4 8 -0.000000010 0.000000887 -0.000000835 5 1 0.000000021 0.000001336 -0.000000997 6 7 0.000000202 0.000002651 0.000000002 7 7 0.000000078 0.000001963 -0.000000655 8 7 0.000000118 0.000001642 -0.000000133 9 7 0.000000009 -0.000000731 0.000000008 10 7 -0.000000121 -0.000003848 0.000000774 11 6 0.000000165 0.000002560 -0.000000494 12 6 0.000000077 0.000002052 0.000000180 13 6 0.000000057 0.000000983 -0.000000160 14 6 -0.000000025 0.000000801 -0.000000257 15 6 0.000000054 0.000000869 0.000000198 16 6 0.000000077 0.000001128 -0.000000064 17 6 0.000000069 0.000001317 0.000000286 18 6 0.000000141 0.000001321 0.000000958 19 6 0.000000160 0.000001278 0.000001184 20 6 0.000000156 0.000001140 0.000000866 21 6 0.000000012 0.000000243 0.000000049 22 6 -0.000000085 -0.000000213 -0.000000297 23 6 -0.000000100 -0.000000864 -0.000000999 24 6 -0.000000152 -0.000001081 -0.000000404 25 6 -0.000000134 -0.000001682 -0.000000174 26 6 -0.000000212 -0.000002093 -0.000000548 27 6 -0.000000225 -0.000002682 -0.000000333 28 6 -0.000000124 -0.000002778 0.000000322 29 6 -0.000000040 -0.000002415 0.000000694 30 6 -0.000000052 -0.000001832 0.000000487 31 6 -0.000000230 -0.000003388 0.000000589 32 1 0.000000131 0.000002909 -0.000000827 33 1 0.000000166 0.000001914 0.000000677 34 1 0.000000021 0.000001072 -0.000000555 35 1 0.000000180 0.000001185 0.000001216 36 1 0.000000055 0.000000037 0.000000419 37 1 -0.000000177 -0.000001043 -0.000001359 38 1 -0.000000253 -0.000001985 -0.000001049 39 1 -0.000000273 -0.000002973 -0.000000610 40 1 -0.000000013 -0.000002517 0.000001216 41 1 0.000000003 -0.000001530 0.000000767 42 1 0.000000078 0.000000842 0.000000357 43 1 -0.000000004 0.000000775 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000061 Search for a local minimum. Step number 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 73 74 76 85 106 108 113 114 166 DE= 1.09D-11 DEPred=-9.00D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00016 0.00187 0.00295 0.00369 0.00634 Eigenvalues --- 0.00829 0.01267 0.01292 0.01556 0.01714 Eigenvalues --- 0.01769 0.01833 0.01887 0.01945 0.02008 Eigenvalues --- 0.02081 0.02096 0.02124 0.02145 0.02176 Eigenvalues --- 0.02193 0.02205 0.02238 0.02281 0.02332 Eigenvalues --- 0.02371 0.02537 0.02568 0.02587 0.02712 Eigenvalues --- 0.03026 0.03067 0.04109 0.05279 0.05532 Eigenvalues --- 0.05675 0.05940 0.06645 0.06819 0.07517 Eigenvalues --- 0.07809 0.08008 0.09076 0.10394 0.12049 Eigenvalues --- 0.12796 0.13342 0.14420 0.14485 0.15498 Eigenvalues --- 0.15855 0.15948 0.15999 0.16008 0.16078 Eigenvalues --- 0.16096 0.17216 0.18129 0.18816 0.20565 Eigenvalues --- 0.21449 0.21885 0.22177 0.22859 0.23145 Eigenvalues --- 0.23864 0.23968 0.24200 0.24553 0.24799 Eigenvalues --- 0.25158 0.25870 0.26791 0.27403 0.28922 Eigenvalues --- 0.29805 0.30611 0.31316 0.32075 0.32739 Eigenvalues --- 0.33224 0.33946 0.34280 0.34452 0.34921 Eigenvalues --- 0.35035 0.35224 0.35306 0.35416 0.35441 Eigenvalues --- 0.35489 0.35528 0.35631 0.35809 0.35941 Eigenvalues --- 0.36183 0.37220 0.39363 0.39928 0.42097 Eigenvalues --- 0.42430 0.45127 0.45368 0.45816 0.45981 Eigenvalues --- 0.47285 0.47530 0.48072 0.49512 0.50920 Eigenvalues --- 0.51180 0.51904 0.52040 0.53089 0.54053 Eigenvalues --- 0.55367 0.56025 0.56968 0.59716 0.61004 Eigenvalues --- 0.64222 0.68893 1.30035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.06715052D-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: 0.57354 0.42646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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-0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.431667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636790 5.304932 7.292592 2 9 0 -1.112312 7.928989 3.839537 3 9 0 3.889928 9.619463 3.879529 4 8 0 3.111867 5.625461 4.902895 5 1 0 3.255956 5.387753 3.965294 6 7 0 5.261706 7.451477 0.951944 7 7 0 4.353246 6.048859 2.459993 8 7 0 4.952825 7.085653 3.083795 9 7 0 2.052621 7.543072 8.479016 10 7 0 -0.385637 9.409254 15.450067 11 6 0 4.561718 6.314277 1.182978 12 6 0 5.485941 7.911065 2.171180 13 6 0 4.938220 7.172767 4.536005 14 6 0 3.537387 6.927709 5.062590 15 6 0 2.418952 8.007007 4.925716 16 6 0 1.062348 7.513002 4.591910 17 6 0 0.117065 8.365610 4.152919 18 6 0 0.347538 9.796737 4.257124 19 6 0 1.635718 10.182280 4.202991 20 6 0 2.660510 9.346065 4.363870 21 6 0 3.072388 7.578975 6.295710 22 6 0 2.291707 6.919494 7.363180 23 6 0 1.000678 5.525899 8.868881 24 6 0 1.320317 6.766178 9.349995 25 6 0 0.952467 7.318230 10.667608 26 6 0 0.309072 6.531099 11.632134 27 6 0 -0.038427 7.064073 12.863071 28 6 0 0.260207 8.402475 13.146047 29 6 0 0.906576 9.198311 12.194172 30 6 0 1.248377 8.654673 10.964945 31 6 0 -0.097559 8.960135 14.422310 32 1 0 4.195836 5.665576 0.400381 33 1 0 6.012053 8.815968 2.438668 34 1 0 0.832066 6.462198 4.716959 35 1 0 -0.482273 10.433400 4.558810 36 1 0 3.700032 8.372163 6.689689 37 1 0 0.432985 4.739046 9.343484 38 1 0 0.080700 5.490804 11.427705 39 1 0 -0.535770 6.451524 13.606464 40 1 0 1.135777 10.233628 12.420297 41 1 0 1.748508 9.261510 10.219724 42 1 0 5.324478 8.148062 4.821134 43 1 0 5.582417 6.391146 4.947686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826524 4.927541 4.195797 0.000000 5 H 3.701279 5.055242 4.279796 0.977938 0.000000 6 N 7.612587 7.013866 3.892646 4.854499 4.166805 7 N 5.593440 5.942252 3.870266 2.772735 1.976622 8 N 5.646329 6.169947 2.860619 2.971601 2.557200 9 N 2.567058 5.629432 5.370510 4.193790 5.144619 10 N 9.353078 11.727047 12.337017 11.738503 12.701719 11 C 6.848457 6.469870 4.318210 4.051459 3.210100 12 C 6.916412 6.805929 2.895572 4.280477 3.815597 13 C 4.689032 6.137254 2.741569 2.421638 2.518332 14 C 3.349416 4.911020 2.961327 1.379283 1.911734 15 C 3.676288 3.695362 2.420391 2.480406 2.912641 16 C 3.535426 2.338431 3.597204 2.803578 3.117891 17 C 4.640567 1.341720 3.985146 4.127920 4.330759 18 C 5.572481 2.407077 3.566865 5.045600 5.289915 19 C 5.773574 3.572266 2.345816 4.840815 5.066475 20 C 5.094720 4.064138 1.349371 3.786446 4.022643 21 C 2.868098 4.864875 3.266481 2.399522 3.204058 22 C 1.743763 5.002248 4.688280 2.898307 3.849888 23 C 1.714104 5.961030 7.070974 4.494004 5.399123 24 C 2.543285 6.134734 6.683572 4.928243 5.885724 25 C 3.989035 7.159531 7.746120 6.384386 7.345326 26 C 4.700846 8.043569 9.080937 7.345645 8.292877 27 C 6.077102 9.128279 10.132424 8.680919 9.635011 28 C 6.764074 9.419083 10.026181 9.153869 10.116783 29 C 6.302151 8.688326 8.843702 8.413756 9.367730 30 C 4.985760 7.541280 7.623105 7.028312 7.981118 31 C 8.197644 10.681202 11.290926 10.584882 11.548037 32 H 7.360799 6.717684 5.275536 4.631332 3.697184 33 H 7.418280 7.314762 2.687954 4.966169 4.656105 34 H 2.936108 2.588813 4.474386 2.435609 2.755844 35 H 6.185885 2.680742 4.498895 6.012696 6.307549 36 H 3.745446 5.610563 3.080393 3.329106 4.065247 37 H 2.444490 6.546535 8.100848 5.261271 6.108593 38 H 4.422118 8.059052 9.409092 7.195780 8.110515 39 H 6.774930 9.894856 11.146117 9.473107 10.414459 40 H 7.129967 9.164863 8.994847 9.036120 9.973201 41 H 4.922915 7.118054 6.701633 6.583940 7.509746 42 H 5.271673 6.514890 2.260437 3.356464 3.553949 43 H 4.716611 6.957899 3.798357 2.586870 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614694 6.142380 0.000000 10 N 15.681866 14.229943 13.668320 7.617302 0.000000 11 C 1.355205 1.320862 2.088322 7.812661 15.414442 12 C 1.322135 2.198687 1.341038 7.191098 14.596192 13 C 3.609407 2.432116 1.454894 4.900117 12.347553 14 C 4.488320 2.865574 2.438040 3.775602 11.377515 15 C 4.917390 3.695352 3.265284 3.602135 10.981529 16 C 5.557674 4.185545 4.194383 4.011376 11.117194 17 C 6.127741 5.116499 5.115261 4.810204 11.356383 18 C 6.369733 5.772517 5.471320 5.080422 11.223621 19 C 5.583403 5.244823 4.673853 5.042184 11.453390 20 C 4.690088 4.166734 3.464500 4.533734 11.497250 21 C 5.776262 4.323722 3.754439 2.409987 9.955406 22 C 7.085750 5.389730 5.042053 1.300423 8.874954 23 C 9.194678 7.251692 7.177710 2.308152 7.766229 24 C 9.302227 7.562098 7.249996 1.377838 6.863455 25 C 10.629272 8.974494 8.577364 2.459843 5.388396 26 C 11.808562 10.035740 9.744028 3.742487 4.831460 27 C 13.042869 11.337613 10.979404 4.880764 3.508985 28 C 13.214218 11.682646 11.180501 5.072721 2.596002 29 C 12.182212 10.795963 10.189918 4.225591 3.509296 30 C 10.854247 9.421501 8.848575 2.839420 4.832775 31 C 14.575615 13.091304 12.553167 6.477198 1.158007 32 H 2.151683 2.100878 3.128955 8.566371 16.170902 33 H 2.152953 3.226297 2.128883 7.333700 14.511337 34 H 5.897094 4.202790 4.476223 4.100136 11.196765 35 H 7.409092 6.856492 6.551593 5.490692 10.939729 36 H 6.017326 4.869780 4.028285 2.569639 9.721752 37 H 10.054440 8.029103 8.069649 3.351580 7.731192 38 H 11.850259 9.949167 9.792956 4.098175 5.634813 39 H 13.955197 12.178195 11.885006 5.846535 3.488492 40 H 12.501471 11.272624 10.566451 4.859361 3.489097 41 H 10.075244 8.793134 8.119328 2.464869 5.650919 42 H 3.931895 3.305288 2.070069 4.944812 12.131374 43 H 4.146458 2.795825 2.086341 5.124127 12.450969 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059180 3.622720 1.516469 0.000000 15 C 4.633019 4.123480 2.682265 1.560293 0.000000 16 C 5.030243 5.058316 3.891178 2.586488 1.481837 17 C 5.725684 5.740969 4.981282 3.820165 2.454485 18 C 6.271938 5.857482 5.295031 4.365229 2.817961 19 C 5.713440 4.910284 4.480468 3.866198 2.422313 20 C 4.787943 3.853592 3.152907 2.665627 1.472107 21 C 5.473353 4.790330 2.596709 1.470019 1.577045 22 C 6.611667 6.176018 3.880863 2.616200 2.672098 23 C 8.507388 8.406295 6.081959 4.784122 4.869903 24 C 8.798355 8.378458 6.035647 4.829423 4.724500 25 C 10.197687 9.648478 7.314639 6.184703 5.966097 26 C 11.283478 10.872623 8.496811 7.330637 7.183728 27 C 12.575695 12.064517 9.701488 8.582106 8.362383 28 C 12.883268 12.165422 9.875668 8.846306 8.508256 29 C 11.955087 11.094501 8.888448 7.933238 7.519105 30 C 10.589738 9.789800 7.559250 6.561994 6.185629 31 C 14.282484 13.504303 11.238007 10.244411 9.870491 32 H 1.080344 3.137248 4.463871 4.874703 5.396135 33 H 3.152568 1.080367 2.872638 4.071174 4.444119 34 H 5.140156 5.498977 4.171109 2.766752 2.224460 35 H 7.335207 6.905254 6.325662 5.357362 3.799883 36 H 5.941487 4.880472 2.758627 2.181823 2.210453 37 H 9.280175 9.329309 7.023674 5.723077 5.842971 38 H 11.212139 10.988974 8.597676 7.384313 7.353541 39 H 13.429305 13.006036 10.618757 9.477086 9.300823 40 H 12.384495 11.373769 9.273053 8.416216 7.922949 41 H 9.912775 8.976144 6.844105 5.936560 5.481770 42 H 4.144966 2.665425 1.087058 2.177443 2.910827 43 H 3.901379 3.166772 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636027 2.650332 22 C 3.089257 4.138369 4.658960 4.589432 3.875581 23 C 4.716446 5.575395 6.319411 6.622363 6.135458 24 C 4.823242 5.569165 6.005657 6.185538 5.771774 25 C 6.079812 6.651020 6.899510 7.103582 6.838614 26 C 7.148168 7.703308 8.065770 8.383512 8.141312 27 C 8.356156 8.808231 9.037630 9.355371 9.204791 28 C 8.637584 8.994343 8.998031 9.221605 9.153058 29 C 7.788384 8.122713 7.979184 8.084480 8.025694 30 C 6.477159 6.911376 6.863722 6.943172 6.785745 31 C 10.003817 10.288825 10.209262 10.437067 10.436863 32 H 5.549833 6.165071 6.837423 6.435423 5.622497 33 H 5.552814 6.155677 6.029545 4.912428 3.901313 34 H 1.082984 2.110058 3.400788 3.840446 3.432866 35 H 3.303888 2.190824 1.088551 2.162303 3.331274 36 H 3.477960 4.390091 4.380182 3.704265 2.727366 37 H 5.537904 6.339853 7.173465 7.582877 7.140242 38 H 7.195902 7.822298 8.368363 8.753543 8.450812 39 H 9.216447 9.667442 9.968994 10.346942 10.199026 40 H 8.287994 8.536791 8.212770 8.232660 8.247339 41 H 5.932992 6.345894 6.148316 6.087825 5.927051 42 H 4.315275 5.254616 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020648 2.507198 1.401372 27 C 7.285089 5.974883 4.404460 3.778443 2.422091 28 C 7.450748 6.306170 5.207411 4.267472 2.792395 29 C 6.488825 5.518159 4.955100 3.765076 2.422232 30 C 5.126977 4.131839 3.774130 2.485891 1.400732 31 C 8.831637 7.726845 6.621229 5.705455 4.230390 32 H 6.299058 7.326568 9.052295 9.464434 10.893423 33 H 5.004853 6.456656 8.791249 8.601189 9.775381 34 H 2.959507 3.056494 4.259524 4.668599 6.013112 35 H 4.878542 5.282707 6.697717 6.297086 7.005724 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296668 4.842527 2.719406 2.734979 2.162686 39 H 8.230254 6.869659 5.065782 4.654203 3.406304 40 H 6.950411 6.155818 5.898603 4.635087 3.406622 41 H 4.470064 3.733624 4.042130 2.677025 2.147235 42 H 2.751390 4.143559 6.477287 6.201088 7.347405 43 H 3.086803 4.116131 6.092352 6.138930 7.417104 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916726 13.236443 13.617335 12.743350 11.368035 33 H 11.057325 12.179721 12.161524 11.017347 9.768112 34 H 6.935266 8.214570 8.668404 7.962448 6.634575 35 H 8.117024 8.972743 8.855313 7.858314 6.870049 36 H 6.270238 7.334699 7.315591 6.227780 4.936419 37 H 2.909420 4.244463 5.282996 5.313732 4.315800 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611539 9.726692 9.747603 8.659249 7.390377 43 H 8.515257 9.731394 9.979203 9.069467 7.753377 31 32 33 34 35 31 C 0.000000 32 H 15.030032 0.000000 33 H 13.451982 4.168721 0.000000 34 H 10.064678 5.530136 6.128874 0.000000 35 H 9.980338 7.868252 7.020495 4.186041 0.000000 36 H 8.634862 6.864899 4.859381 3.970498 5.126501 37 H 6.625220 9.746620 9.768509 4.953106 7.493762 38 H 4.586469 11.771439 11.271222 6.822190 8.481032 39 H 2.674091 14.050141 13.159948 8.994131 9.885253 40 H 2.674128 13.217770 11.199140 8.582386 8.028759 41 H 4.600057 10.739631 8.883758 6.241510 6.196423 42 H 11.056245 5.194192 2.568073 4.799453 6.245794 43 H 11.341532 4.809059 3.515611 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621977 2.243484 0.000000 39 H 8.335025 4.695111 2.459677 0.000000 40 H 6.548307 6.336492 4.959114 4.301788 0.000000 41 H 4.130439 4.790728 4.296396 4.958221 2.482534 42 H 2.486071 7.483298 8.843360 10.695924 8.924242 43 H 3.240737 6.969155 8.548108 10.602372 9.506692 41 42 43 41 H 0.000000 42 H 6.570549 0.000000 43 H 7.122656 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276211 0.0637679 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2468741292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000019 0.000005 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2293 1576. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000210 -0.000000288 -0.000001104 2 9 0.000000166 0.000001588 0.000000102 3 9 0.000000157 0.000001302 0.000000974 4 8 0.000000063 0.000000703 -0.000000791 5 1 0.000000013 0.000001406 -0.000000862 6 7 0.000000271 0.000002853 -0.000000166 7 7 0.000000001 0.000001836 -0.000000533 8 7 0.000000193 0.000001509 -0.000000269 9 7 -0.000000116 -0.000000619 0.000000098 10 7 -0.000000184 -0.000003722 0.000000807 11 6 0.000000302 0.000002901 -0.000000240 12 6 -0.000000003 0.000001825 -0.000000094 13 6 0.000000014 0.000000937 -0.000000117 14 6 -0.000000129 0.000000941 -0.000000377 15 6 0.000000180 0.000001013 0.000000015 16 6 0.000000042 0.000001169 -0.000000077 17 6 -0.000000027 0.000001213 0.000000344 18 6 0.000000127 0.000001372 0.000000835 19 6 0.000000297 0.000001393 0.000001249 20 6 0.000000091 0.000001016 0.000000995 21 6 0.000000040 0.000000181 0.000000119 22 6 -0.000000050 -0.000000219 -0.000000240 23 6 -0.000000056 -0.000001031 -0.000001122 24 6 -0.000000039 -0.000000940 -0.000000408 25 6 -0.000000122 -0.000001590 -0.000000249 26 6 -0.000000193 -0.000002202 -0.000000529 27 6 -0.000000303 -0.000002735 -0.000000256 28 6 -0.000000105 -0.000002715 0.000000336 29 6 -0.000000046 -0.000002326 0.000000629 30 6 -0.000000061 -0.000001937 0.000000438 31 6 -0.000000221 -0.000003574 0.000000601 32 1 0.000000087 0.000002949 -0.000000767 33 1 0.000000190 0.000001853 0.000000682 34 1 0.000000025 0.000001068 -0.000000549 35 1 0.000000150 0.000001141 0.000001252 36 1 0.000000045 -0.000000005 0.000000403 37 1 -0.000000167 -0.000001030 -0.000001426 38 1 -0.000000172 -0.000001910 -0.000000943 39 1 -0.000000219 -0.000002971 -0.000000587 40 1 -0.000000079 -0.000002506 0.000001192 41 1 -0.000000017 -0.000001498 0.000000728 42 1 0.000000086 0.000000867 0.000000346 43 1 -0.000000023 0.000000780 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000079 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 73 74 76 85 106 108 113 114 167 DE= 3.14D-11 DEPred=-3.43D-11 R=-9.14D-01 Trust test=-9.14D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00017 0.00145 0.00244 0.00306 0.00706 Eigenvalues --- 0.00885 0.01179 0.01468 0.01567 0.01734 Eigenvalues --- 0.01795 0.01860 0.01935 0.01955 0.02017 Eigenvalues --- 0.02075 0.02098 0.02126 0.02145 0.02175 Eigenvalues --- 0.02193 0.02205 0.02236 0.02279 0.02345 Eigenvalues --- 0.02411 0.02535 0.02583 0.02690 0.02721 Eigenvalues --- 0.03007 0.03064 0.04082 0.05248 0.05539 Eigenvalues --- 0.05748 0.05897 0.06611 0.06810 0.07562 Eigenvalues --- 0.07753 0.07986 0.09104 0.10454 0.12118 Eigenvalues --- 0.12644 0.13390 0.14431 0.14560 0.15200 Eigenvalues --- 0.15854 0.15947 0.16000 0.16007 0.16047 Eigenvalues --- 0.16093 0.17290 0.18306 0.18765 0.20516 Eigenvalues --- 0.21781 0.21900 0.22496 0.23041 0.23242 Eigenvalues --- 0.23807 0.24036 0.24343 0.24590 0.24777 Eigenvalues --- 0.25567 0.25867 0.26607 0.27318 0.28820 Eigenvalues --- 0.29822 0.30465 0.31051 0.32010 0.32687 Eigenvalues --- 0.33098 0.34018 0.34337 0.34505 0.34934 Eigenvalues --- 0.34991 0.35256 0.35348 0.35387 0.35432 Eigenvalues --- 0.35476 0.35508 0.35634 0.35809 0.35946 Eigenvalues --- 0.36183 0.37572 0.39297 0.40026 0.41713 Eigenvalues --- 0.42420 0.44518 0.45249 0.45912 0.45975 Eigenvalues --- 0.47235 0.47496 0.47998 0.49778 0.50683 Eigenvalues --- 0.51000 0.51324 0.52030 0.52569 0.54011 Eigenvalues --- 0.55140 0.55964 0.57131 0.59575 0.61326 Eigenvalues --- 0.64200 0.69041 1.30019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.01851736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86447 0.13553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53549 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80026 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 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1.79475 -0.00000 -0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 -0.00000 -0.00000 0.00000 0.00000 1.91210 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 -0.00000 -0.00000 -0.00000 2.27366 A8 1.94953 -0.00000 -0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 -0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A16 1.88806 -0.00000 -0.00000 -0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 -0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 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0.00000 0.00000 0.00569 D92 -3.12917 0.00000 0.00000 0.00000 0.00000 -3.12916 D93 3.13595 -0.00000 -0.00000 0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D95 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D96 3.13837 0.00000 -0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13204 -0.00000 -0.00000 -0.00000 -0.00000 3.13204 D100 -0.00631 -0.00000 -0.00000 -0.00000 -0.00000 -0.00631 D101 -0.00117 -0.00000 -0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13720 -0.00000 -0.00000 -0.00000 -0.00000 3.13719 D104 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 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 0.000042 0.000004 NO Predicted change in Energy=-2.170734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636841 5.304898 7.292607 2 9 0 -1.112306 7.928996 3.839608 3 9 0 3.889945 9.619459 3.879566 4 8 0 3.111880 5.625445 4.902892 5 1 0 3.255948 5.387747 3.965286 6 7 0 5.261661 7.451516 0.951923 7 7 0 4.353206 6.048884 2.459964 8 7 0 4.952816 7.085656 3.083773 9 7 0 2.052644 7.543050 8.479019 10 7 0 -0.385701 9.409313 15.450010 11 6 0 4.561658 6.314325 1.182951 12 6 0 5.485928 7.911077 2.171165 13 6 0 4.938234 7.172748 4.535986 14 6 0 3.537406 6.927692 5.062589 15 6 0 2.418973 8.006995 4.925739 16 6 0 1.062363 7.512998 4.591951 17 6 0 0.117078 8.365612 4.152975 18 6 0 0.347558 9.796736 4.257181 19 6 0 1.635738 10.182280 4.203041 20 6 0 2.660528 9.346057 4.363906 21 6 0 3.072426 7.578946 6.295721 22 6 0 2.291746 6.919465 7.363191 23 6 0 1.000714 5.525870 8.868889 24 6 0 1.320337 6.766156 9.349996 25 6 0 0.952466 7.318222 10.667598 26 6 0 0.309071 6.531099 11.632132 27 6 0 -0.038446 7.064089 12.863057 28 6 0 0.260172 8.402498 13.146014 29 6 0 0.906542 9.198326 12.194133 30 6 0 1.248361 8.654672 10.964918 31 6 0 -0.097612 8.960176 14.422265 32 1 0 4.195748 5.665645 0.400348 33 1 0 6.012063 8.815964 2.438661 34 1 0 0.832078 6.462195 4.717002 35 1 0 -0.482251 10.433401 4.558873 36 1 0 3.700080 8.372128 6.689698 37 1 0 0.433021 4.739016 9.343489 38 1 0 0.080715 5.490798 11.427720 39 1 0 -0.535788 6.451546 13.606455 40 1 0 1.135731 10.233650 12.420243 41 1 0 1.748493 9.261503 10.219693 42 1 0 5.324504 8.148036 4.821123 43 1 0 5.582430 6.391116 4.947646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134871 0.000000 3 F 5.944810 5.280319 0.000000 4 O 2.826523 4.927542 4.195799 0.000000 5 H 3.701275 5.055234 4.279800 0.977937 0.000000 6 N 7.612592 7.013855 3.892643 4.854508 4.166820 7 N 5.593442 5.942227 3.870256 2.772740 1.976631 8 N 5.646332 6.169944 2.860619 2.971607 2.557209 9 N 2.567059 5.629386 5.370486 4.193791 5.144615 10 N 9.353081 11.726922 12.336956 11.738502 12.701712 11 C 6.848460 6.469842 4.318199 4.051466 3.210112 12 C 6.916415 6.805932 2.895577 4.280484 3.815609 13 C 4.689031 6.137254 2.741568 2.421638 2.518335 14 C 3.349416 4.911020 2.961324 1.379283 1.911733 15 C 3.676292 3.695361 2.420388 2.480408 2.912638 16 C 3.535431 2.338431 3.597206 2.803579 3.117887 17 C 4.640576 1.341721 3.985149 4.127921 4.330753 18 C 5.572493 2.407077 3.566865 5.045601 5.289908 19 C 5.773585 3.572270 2.345816 4.840819 5.066474 20 C 5.094723 4.064139 1.349370 3.786447 4.022642 21 C 2.868098 4.864875 3.266471 2.399520 3.204054 22 C 1.743763 5.002234 4.688267 2.898306 3.849884 23 C 1.714104 5.961001 7.070960 4.494004 5.399119 24 C 2.543286 6.134682 6.683549 4.928244 5.885720 25 C 3.989036 7.159454 7.746087 6.384388 7.345322 26 C 4.700853 8.043497 9.080909 7.345653 8.292880 27 C 6.077109 9.128191 10.132388 8.680926 9.635013 28 C 6.764076 9.418975 10.026131 9.153870 10.116777 29 C 6.302149 8.688212 8.843646 8.413751 9.367719 30 C 4.985757 7.541179 7.623057 7.028306 7.981106 31 C 8.197646 10.681084 11.290871 10.584882 11.548031 32 H 7.360800 6.717641 5.275521 4.631337 3.697193 33 H 7.418284 7.314779 2.687973 4.966175 4.656117 34 H 2.936107 2.588813 4.474390 2.435611 2.755841 35 H 6.185903 2.680737 4.498895 6.012700 6.307544 36 H 3.745445 5.610564 3.080378 3.329103 4.065244 37 H 2.444489 6.546504 8.100834 5.261269 6.108587 38 H 4.422132 8.059004 9.409076 7.195796 8.110527 39 H 6.774939 9.894773 11.146083 9.473117 10.414465 40 H 7.129963 9.164736 8.994781 9.036110 9.973184 41 H 4.922909 7.117951 6.701579 6.583929 7.509728 42 H 5.271672 6.514896 2.260438 3.356464 3.553952 43 H 4.716607 6.957895 3.798355 2.586865 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184954 1.350394 0.000000 9 N 8.183113 6.614691 6.142384 0.000000 10 N 15.681842 14.229933 13.668319 7.617294 0.000000 11 C 1.355206 1.320862 2.088321 7.812652 15.414418 12 C 1.322135 2.198687 1.341038 7.191099 14.596179 13 C 3.609407 2.432117 1.454895 4.900129 12.347568 14 C 4.488320 2.865569 2.438041 3.775604 11.377510 15 C 4.917382 3.695335 3.265281 3.602116 10.981482 16 C 5.557669 4.185528 4.194382 4.011341 11.117119 17 C 6.127728 5.116473 5.115256 4.810164 11.356279 18 C 6.369710 5.772487 5.471311 5.080388 11.223510 19 C 5.583382 5.244799 4.673847 5.042156 11.453296 20 C 4.690075 4.166714 3.464497 4.533709 11.497183 21 C 5.776258 4.323715 3.754438 2.409987 9.955395 22 C 7.085748 5.389727 5.042056 1.300424 8.874948 23 C 9.194680 7.251694 7.177716 2.308153 7.766236 24 C 9.302224 7.562097 7.250002 1.377838 6.863455 25 C 10.629265 8.974492 8.577371 2.459841 5.388396 26 C 11.808564 10.035747 9.744041 3.742487 4.831461 27 C 13.042865 11.337618 10.979414 4.880763 3.508987 28 C 13.214201 11.682640 11.180504 5.072716 2.596002 29 C 12.182187 10.795949 10.189915 4.225584 3.509293 30 C 10.854226 9.421488 8.848572 2.839413 4.832773 31 C 14.575595 13.091296 12.553168 6.477192 1.158007 32 H 2.151684 2.100877 3.128954 8.566357 16.170870 33 H 2.152953 3.226296 2.128882 7.333705 14.511328 34 H 5.897099 4.202783 4.476228 4.100098 11.196694 35 H 7.409066 6.856461 6.551585 5.490661 10.939603 36 H 6.017319 4.869773 4.028282 2.569647 9.721750 37 H 10.054442 8.029105 8.069653 3.351581 7.731208 38 H 11.850272 9.949185 9.792976 4.098180 5.634814 39 H 13.955198 12.178204 11.885020 5.846534 3.488496 40 H 12.501437 11.272602 10.566441 4.859352 3.489093 41 H 10.075215 8.793114 8.119319 2.464860 5.650915 42 H 3.931895 3.305288 2.070069 4.944824 12.131385 43 H 4.146461 2.795832 2.086342 5.124152 12.451014 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059175 3.622722 1.516470 0.000000 15 C 4.633001 4.123480 2.682266 1.560294 0.000000 16 C 5.030225 5.058319 3.891179 2.586488 1.481836 17 C 5.725655 5.740969 4.981282 3.820165 2.454484 18 C 6.271900 5.857476 5.295031 4.365230 2.817962 19 C 5.713408 4.910280 4.480470 3.866201 2.422316 20 C 4.787920 3.853591 3.152908 2.665627 1.472105 21 C 5.473344 4.790330 2.596710 1.470018 1.577046 22 C 6.611661 6.176020 3.880868 2.616201 2.672092 23 C 8.507387 8.406299 6.081967 4.784123 4.869894 24 C 8.798349 8.378461 6.035660 4.829426 4.724482 25 C 10.197677 9.648478 7.314655 6.184704 5.966070 26 C 11.283478 10.872630 8.496832 7.330643 7.183708 27 C 12.575690 12.064520 9.701508 8.582111 8.362355 28 C 12.883250 12.165415 9.875684 8.846303 8.508217 29 C 11.955061 11.094488 8.888460 7.933231 7.519060 30 C 10.589714 9.789790 7.559261 6.561987 6.185587 31 C 14.282464 13.504294 11.238023 10.244407 9.870448 32 H 1.080343 3.137247 4.463871 4.874696 5.396111 33 H 3.152567 1.080367 2.872636 4.071178 4.444129 34 H 5.140151 5.498987 4.171111 2.766752 2.224458 35 H 7.335166 6.905247 6.325665 5.357366 3.799887 36 H 5.941476 4.880468 2.758626 2.181821 2.210454 37 H 9.280174 9.329312 7.023680 5.723078 5.842962 38 H 11.212152 10.988989 8.597700 7.384326 7.353533 39 H 13.429306 13.006043 10.618779 9.477093 9.300799 40 H 12.384459 11.373749 9.273061 8.416203 7.922896 41 H 9.912743 8.976128 6.844113 5.936549 5.481722 42 H 4.144964 2.665424 1.087058 2.177444 2.910833 43 H 3.901385 3.166771 1.093344 2.117368 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453305 0.000000 19 C 2.757731 2.368358 1.345728 0.000000 20 C 2.442590 2.734027 2.358884 1.332419 0.000000 21 C 2.635817 3.734205 4.061914 3.636032 2.650330 22 C 3.089244 4.138357 4.658954 4.589428 3.875572 23 C 4.716426 5.575374 6.319396 6.622352 6.135445 24 C 4.823206 5.569122 6.005621 6.185509 5.771750 25 C 6.079762 6.650956 6.899450 7.103534 6.838577 26 C 7.148127 7.703251 8.065716 8.383469 8.141281 27 C 8.356105 8.808159 9.037558 9.355313 9.204749 28 C 8.637518 8.994253 8.997938 9.221527 9.153001 29 C 7.788311 8.122616 7.979083 8.084395 8.025631 30 C 6.477092 6.911289 6.863635 6.943099 6.785690 31 C 10.003746 10.288727 10.209159 10.436981 10.436801 32 H 5.549806 6.165029 6.837371 6.435380 5.622466 33 H 5.552829 6.155692 6.029556 4.912441 3.901327 34 H 1.082984 2.110059 3.400788 3.840450 3.432866 35 H 3.303889 2.190821 1.088551 2.162304 3.331274 36 H 3.477959 4.390092 4.380189 3.704271 2.727364 37 H 5.537884 6.339831 7.173450 7.582866 7.140229 38 H 7.195878 7.822262 8.368330 8.753519 8.450795 39 H 9.216401 9.667376 9.968928 10.346888 10.198988 40 H 8.287912 8.536682 8.212655 8.232560 8.247266 41 H 5.932919 6.345802 6.148223 6.087745 5.926989 42 H 4.315280 5.254622 5.273163 4.257602 2.956531 43 H 4.670775 5.865169 6.283222 5.523019 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368186 0.000000 25 C 4.865750 3.587727 2.539726 1.475189 0.000000 26 C 6.100115 4.722890 3.020656 2.507201 1.401372 27 C 7.285088 5.974884 4.404469 3.778446 2.422092 28 C 7.450740 6.306166 5.207417 4.267472 2.792395 29 C 6.488815 5.518152 4.955103 3.765076 2.422232 30 C 5.126968 4.131832 3.774131 2.485889 1.400732 31 C 8.831628 7.726840 6.621235 5.705454 4.230389 32 H 6.299047 7.326559 9.052291 9.464423 10.893407 33 H 5.004856 6.456660 8.791255 8.601195 9.775385 34 H 2.959501 3.056475 4.259497 4.668557 6.013059 35 H 4.878553 5.282707 6.697707 6.297052 7.005660 36 H 1.085497 2.132423 4.487386 3.914014 4.948110 37 H 4.931588 3.482930 1.080121 2.212842 2.945402 38 H 6.296675 4.842535 2.719420 2.734984 2.162687 39 H 8.230254 6.869662 5.065792 4.654205 3.406304 40 H 6.950397 6.155808 5.898605 4.635085 3.406622 41 H 4.470051 3.733614 4.042128 2.677022 2.147236 42 H 2.751391 4.143563 6.477293 6.201099 7.347420 43 H 3.086805 4.116140 6.092365 6.138955 7.417138 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407756 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722663 32 H 11.916721 13.236433 13.617310 12.743315 11.368003 33 H 11.057333 12.179727 12.161521 11.017340 9.768107 34 H 6.935222 8.214518 8.668339 7.962377 6.634508 35 H 8.116966 8.972663 8.855210 7.858202 6.869956 36 H 6.270245 7.334705 7.315593 6.227781 4.936422 37 H 2.909435 4.244479 5.283008 5.313741 4.315805 38 H 1.084508 2.132988 3.385667 3.874939 3.404069 39 H 2.148969 1.084066 2.156797 3.408779 3.874877 40 H 3.874709 3.408943 2.155566 1.084227 2.150309 41 H 3.394411 3.874165 3.393574 2.147391 1.083391 42 H 8.611556 9.726709 9.747616 8.659260 7.390388 43 H 8.515295 9.731437 9.979245 9.069506 7.753412 31 32 33 34 35 31 C 0.000000 32 H 15.030004 0.000000 33 H 13.451977 4.168720 0.000000 34 H 10.064609 5.530123 6.128891 0.000000 35 H 9.980222 7.868196 7.020507 4.186041 0.000000 36 H 8.634862 6.864886 4.859380 3.970492 5.126515 37 H 6.625234 9.746616 9.768514 4.953078 7.493750 38 H 4.586467 11.771448 11.271237 6.822162 8.480997 39 H 2.674092 14.050137 13.159956 8.994085 9.885179 40 H 2.674128 13.217725 11.199126 8.582308 8.028630 41 H 4.600055 10.739590 8.883749 6.241439 6.196325 42 H 11.056258 5.194189 2.568071 4.799457 6.245805 43 H 11.341576 4.809066 3.515604 4.756479 7.298737 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621987 2.243504 0.000000 39 H 8.335031 4.695128 2.459675 0.000000 40 H 6.548305 6.336499 4.959114 4.301789 0.000000 41 H 4.130441 4.790730 4.296398 4.958221 2.482532 42 H 2.486070 7.483303 8.843379 10.695941 8.924250 43 H 3.240740 6.969167 8.548146 10.602416 9.506729 41 42 43 41 H 0.000000 42 H 6.570557 0.000000 43 H 7.122687 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2491188937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000045 -0.000022 0.000017 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2115 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2488 1730. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000211 -0.000001162 2 9 0.000000447 0.000001741 0.000000151 3 9 0.000000464 0.000001345 0.000000781 4 8 0.000000041 0.000001295 -0.000000526 5 1 0.000000095 0.000001139 -0.000001812 6 7 0.000000121 0.000002347 0.000000657 7 7 -0.000000133 0.000001924 -0.000000793 8 7 -0.000000055 0.000001667 0.000000972 9 7 -0.000000052 -0.000001251 -0.000000367 10 7 -0.000000144 -0.000004106 0.000000636 11 6 0.000000384 0.000002773 -0.000000700 12 6 0.000000109 0.000002035 -0.000000778 13 6 0.000000023 0.000000942 -0.000000302 14 6 -0.000000377 0.000000383 0.000000039 15 6 0.000000146 0.000000959 0.000000501 16 6 0.000000114 0.000000913 -0.000000123 17 6 -0.000000172 0.000000892 0.000000024 18 6 0.000000771 0.000001690 0.000001022 19 6 -0.000000186 0.000000849 0.000001193 20 6 -0.000000146 0.000001527 0.000000669 21 6 0.000000109 0.000000549 -0.000000093 22 6 0.000000003 -0.000000173 -0.000000072 23 6 -0.000000050 -0.000000140 -0.000000844 24 6 -0.000000211 -0.000001245 -0.000000144 25 6 -0.000000051 -0.000002032 -0.000000059 26 6 0.000000063 -0.000001550 -0.000000813 27 6 0.000000215 -0.000002547 -0.000000563 28 6 -0.000000266 -0.000002654 0.000000558 29 6 -0.000000222 -0.000002905 0.000000600 30 6 -0.000000201 -0.000001675 0.000000595 31 6 -0.000000176 -0.000003032 0.000000732 32 1 0.000000201 0.000002878 -0.000000883 33 1 0.000000133 0.000002124 0.000000688 34 1 -0.000000048 0.000001143 -0.000000673 35 1 0.000000158 0.000001191 0.000001284 36 1 -0.000000167 0.000000189 0.000000601 37 1 -0.000000240 -0.000001031 -0.000001073 38 1 -0.000000325 -0.000002292 -0.000001346 39 1 -0.000000339 -0.000002940 -0.000000499 40 1 -0.000000059 -0.000002501 0.000001319 41 1 -0.000000066 -0.000001688 0.000000743 42 1 -0.000000033 0.000000886 0.000000314 43 1 0.000000128 0.000000593 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004106 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000888 RMS 0.000000219 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 73 74 76 85 95 106 108 113 114 144 159 168 DE= 7.73D-12 DEPred=-2.17D-11 R=-3.56D-01 Trust test=-3.56D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00012 0.00193 0.00291 0.00393 0.00783 Eigenvalues --- 0.00921 0.01244 0.01537 0.01584 0.01747 Eigenvalues --- 0.01793 0.01870 0.01934 0.02008 0.02059 Eigenvalues --- 0.02090 0.02116 0.02136 0.02148 0.02176 Eigenvalues --- 0.02194 0.02205 0.02237 0.02280 0.02354 Eigenvalues --- 0.02513 0.02539 0.02578 0.02716 0.02779 Eigenvalues --- 0.03028 0.03245 0.04168 0.05126 0.05543 Eigenvalues --- 0.05748 0.05945 0.06612 0.06805 0.07567 Eigenvalues --- 0.07891 0.08148 0.09122 0.10370 0.12256 Eigenvalues --- 0.12873 0.13474 0.14460 0.14706 0.15608 Eigenvalues --- 0.15899 0.15947 0.16001 0.16004 0.16036 Eigenvalues --- 0.16081 0.17457 0.18540 0.19427 0.20655 Eigenvalues --- 0.21754 0.21974 0.22653 0.22996 0.23441 Eigenvalues --- 0.23889 0.24094 0.24370 0.24784 0.24869 Eigenvalues --- 0.25831 0.26349 0.27043 0.27253 0.28749 Eigenvalues --- 0.29877 0.30274 0.30581 0.31790 0.32501 Eigenvalues --- 0.33133 0.33814 0.34328 0.34366 0.34905 Eigenvalues --- 0.34976 0.35270 0.35364 0.35422 0.35426 Eigenvalues --- 0.35476 0.35514 0.35602 0.35833 0.35952 Eigenvalues --- 0.36192 0.36844 0.38789 0.39921 0.41916 Eigenvalues --- 0.42496 0.44185 0.44901 0.45903 0.45974 Eigenvalues --- 0.47058 0.47434 0.47657 0.49543 0.49927 Eigenvalues --- 0.51111 0.51406 0.51946 0.52486 0.54102 Eigenvalues --- 0.54777 0.55933 0.56944 0.59328 0.60747 Eigenvalues --- 0.64069 0.68770 1.29849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.24740943D-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: 0.55550 0.44450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53549 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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-0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.913324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636791 5.304929 7.292591 2 9 0 -1.112314 7.928996 3.839547 3 9 0 3.889928 9.619462 3.879526 4 8 0 3.111868 5.625459 4.902895 5 1 0 3.255957 5.387752 3.965294 6 7 0 5.261706 7.451476 0.951942 7 7 0 4.353246 6.048858 2.459991 8 7 0 4.952826 7.085652 3.083793 9 7 0 2.052622 7.543070 8.479015 10 7 0 -0.385641 9.409259 15.450061 11 6 0 4.561719 6.314277 1.182977 12 6 0 5.485941 7.911064 2.171178 13 6 0 4.938221 7.172766 4.536003 14 6 0 3.537387 6.927709 5.062589 15 6 0 2.418954 8.007007 4.925717 16 6 0 1.062348 7.513003 4.591913 17 6 0 0.117064 8.365614 4.152927 18 6 0 0.347540 9.796740 4.257133 19 6 0 1.635720 10.182282 4.202999 20 6 0 2.660512 9.346065 4.363872 21 6 0 3.072390 7.578973 6.295710 22 6 0 2.291709 6.919492 7.363180 23 6 0 1.000679 5.525897 8.868880 24 6 0 1.320318 6.766175 9.349994 25 6 0 0.952466 7.318229 10.667606 26 6 0 0.309075 6.531098 11.632135 27 6 0 -0.038424 7.064073 12.863071 28 6 0 0.260205 8.402476 13.146044 29 6 0 0.906570 9.198312 12.194167 30 6 0 1.248372 8.654673 10.964940 31 6 0 -0.097563 8.960138 14.422306 32 1 0 4.195836 5.665576 0.400379 33 1 0 6.012053 8.815967 2.438667 34 1 0 0.832066 6.462200 4.716960 35 1 0 -0.482270 10.433403 4.558824 36 1 0 3.700034 8.372161 6.689690 37 1 0 0.432985 4.739044 9.343483 38 1 0 0.080708 5.490801 11.427709 39 1 0 -0.535765 6.451524 13.606466 40 1 0 1.135768 10.233631 12.420289 41 1 0 1.748501 9.261510 10.219718 42 1 0 5.324478 8.148062 4.821132 43 1 0 5.582417 6.391145 4.947685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134863 0.000000 3 F 5.944815 5.280312 0.000000 4 O 2.826524 4.927545 4.195797 0.000000 5 H 3.701279 5.055247 4.279795 0.977938 0.000000 6 N 7.612589 7.013874 3.892645 4.854500 4.166807 7 N 5.593440 5.942259 3.870265 2.772736 1.976624 8 N 5.646330 6.169953 2.860618 2.971602 2.557200 9 N 2.567059 5.629425 5.370512 4.193790 5.144618 10 N 9.353079 11.727032 12.337016 11.738502 12.701718 11 C 6.848458 6.469879 4.318209 4.051460 3.210102 12 C 6.916413 6.805935 2.895571 4.280478 3.815598 13 C 4.689033 6.137256 2.741569 2.421638 2.518332 14 C 3.349416 4.911021 2.961327 1.379283 1.911734 15 C 3.676288 3.695362 2.420391 2.480407 2.912642 16 C 3.535426 2.338431 3.597203 2.803580 3.117894 17 C 4.640566 1.341720 3.985145 4.127923 4.330764 18 C 5.572480 2.407078 3.566865 5.045602 5.289918 19 C 5.773573 3.572266 2.345816 4.840816 5.066477 20 C 5.094720 4.064138 1.349371 3.786446 4.022644 21 C 2.868098 4.864874 3.266483 2.399522 3.204058 22 C 1.743763 5.002245 4.688282 2.898307 3.849887 23 C 1.714104 5.961025 7.070975 4.494004 5.399122 24 C 2.543286 6.134727 6.683574 4.928242 5.885724 25 C 3.989035 7.159522 7.746121 6.384386 7.345325 26 C 4.700847 8.043562 9.080939 7.345645 8.292877 27 C 6.077103 9.128270 10.132426 8.680919 9.635011 28 C 6.764074 9.419070 10.026181 9.153869 10.116782 29 C 6.302150 8.688310 8.843701 8.413755 9.367729 30 C 4.985760 7.541265 7.623105 7.028310 7.981117 31 C 8.197645 10.681187 11.290926 10.584882 11.548037 32 H 7.360799 6.717693 5.275533 4.631333 3.697185 33 H 7.418280 7.314765 2.687954 4.966169 4.656105 34 H 2.936109 2.588813 4.474385 2.435612 2.755846 35 H 6.185883 2.680741 4.498896 6.012698 6.307552 36 H 3.745446 5.610562 3.080397 3.329106 4.065247 37 H 2.444490 6.546530 8.100849 5.261270 6.108593 38 H 4.422120 8.059051 9.409095 7.195781 8.110516 39 H 6.774932 9.894849 11.146118 9.473107 10.414460 40 H 7.129966 9.164844 8.994845 9.036119 9.973199 41 H 4.922914 7.118036 6.701633 6.583938 7.509744 42 H 5.271674 6.514890 2.260437 3.356464 3.553949 43 H 4.716610 6.957900 3.798356 2.586870 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614695 6.142381 0.000000 10 N 15.681866 14.229943 13.668320 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812662 15.414441 12 C 1.322135 2.198687 1.341038 7.191100 14.596192 13 C 3.609407 2.432116 1.454894 4.900117 12.347554 14 C 4.488321 2.865574 2.438041 3.775602 11.377515 15 C 4.917392 3.695353 3.265285 3.602134 10.981525 16 C 5.557678 4.185549 4.194386 4.011373 11.117187 17 C 6.127748 5.116505 5.115265 4.810198 11.356371 18 C 6.369740 5.772523 5.471324 5.080416 11.223606 19 C 5.583408 5.244828 4.673856 5.042179 11.453379 20 C 4.690091 4.166736 3.464502 4.533732 11.497245 21 C 5.776264 4.323723 3.754440 2.409987 9.955405 22 C 7.085751 5.389731 5.042054 1.300423 8.874954 23 C 9.194679 7.251693 7.177711 2.308152 7.766230 24 C 9.302229 7.562098 7.249997 1.377838 6.863455 25 C 10.629273 8.974494 8.577365 2.459843 5.388397 26 C 11.808564 10.035741 9.744029 3.742487 4.831460 27 C 13.042871 11.337614 10.979405 4.880764 3.508985 28 C 13.214218 11.682647 11.180502 5.072721 2.596002 29 C 12.182211 10.795963 10.189918 4.225590 3.509296 30 C 10.854247 9.421500 8.848575 2.839419 4.832775 31 C 14.575615 13.091304 12.553167 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566371 16.170901 33 H 2.152953 3.226296 2.128883 7.333702 14.511336 34 H 5.897096 4.202793 4.476225 4.100134 11.196760 35 H 7.409099 6.856497 6.551597 5.490683 10.939710 36 H 6.017328 4.869782 4.028286 2.569639 9.721750 37 H 10.054442 8.029104 8.069649 3.351579 7.731194 38 H 11.850261 9.949169 9.792958 4.098176 5.634813 39 H 13.955199 12.178197 11.885007 5.846535 3.488493 40 H 12.501470 11.272623 10.566450 4.859360 3.489096 41 H 10.075243 8.793133 8.119328 2.464868 5.650919 42 H 3.931895 3.305288 2.070069 4.944813 12.131374 43 H 4.146459 2.795826 2.086341 5.124127 12.450970 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059180 3.622721 1.516470 0.000000 15 C 4.633020 4.123481 2.682264 1.560292 0.000000 16 C 5.030247 5.058318 3.891179 2.586489 1.481838 17 C 5.725691 5.740974 4.981283 3.820165 2.454485 18 C 6.271945 5.857487 5.295032 4.365229 2.817961 19 C 5.713446 4.910288 4.480468 3.866197 2.422313 20 C 4.787946 3.853594 3.152906 2.665626 1.472107 21 C 5.473353 4.790332 2.596709 1.470019 1.577046 22 C 6.611667 6.176020 3.880864 2.616200 2.672098 23 C 8.507389 8.406296 6.081960 4.784122 4.869902 24 C 8.798356 8.378459 6.035648 4.829424 4.724499 25 C 10.197687 9.648479 7.314640 6.184703 5.966096 26 C 11.283479 10.872624 8.496812 7.330637 7.183728 27 C 12.575696 12.064518 9.701488 8.582107 8.362382 28 C 12.883268 12.165422 9.875669 8.846305 8.508254 29 C 11.955086 11.094501 8.888449 7.933237 7.519101 30 C 10.589737 9.789801 7.559250 6.561993 6.185625 31 C 14.282484 13.504304 11.238007 10.244411 9.870488 32 H 1.080343 3.137247 4.463871 4.874703 5.396136 33 H 3.152567 1.080367 2.872638 4.071174 4.444120 34 H 5.140159 5.498979 4.171110 2.766753 2.224460 35 H 7.335214 6.905259 6.325662 5.357361 3.799883 36 H 5.941488 4.880474 2.758627 2.181824 2.210454 37 H 9.280176 9.329310 7.023675 5.723078 5.842971 38 H 11.212141 10.988976 8.597677 7.384314 7.353542 39 H 13.429306 13.006038 10.618757 9.477086 9.300823 40 H 12.384493 11.373768 9.273053 8.416214 7.922944 41 H 9.912773 8.976144 6.844106 5.936559 5.481764 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901380 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636025 2.650331 22 C 3.089256 4.138366 4.658956 4.589430 3.875580 23 C 4.716444 5.575391 6.319407 6.622360 6.135457 24 C 4.823239 5.569159 6.005651 6.185533 5.771773 25 C 6.079808 6.651012 6.899501 7.103576 6.838611 26 C 7.148167 7.703303 8.065764 8.383507 8.141311 27 C 8.356153 8.808224 9.037622 9.355364 9.204788 28 C 8.637578 8.994332 8.998018 9.221595 9.153053 29 C 7.788376 8.122700 7.979169 8.084468 8.025687 30 C 6.477151 6.911363 6.863708 6.943161 6.785740 31 C 10.003810 10.288813 10.209249 10.437056 10.436858 32 H 5.549837 6.165079 6.837430 6.435429 5.622499 33 H 5.552816 6.155680 6.029548 4.912431 3.901314 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303888 2.190824 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380180 3.704263 2.727366 37 H 5.537902 6.339849 7.173461 7.582874 7.140241 38 H 7.195903 7.822297 8.368361 8.753541 8.450813 39 H 9.216446 9.667437 9.968988 10.346937 10.199024 40 H 8.287984 8.536775 8.212752 8.232645 8.247331 41 H 5.932982 6.345879 6.148299 6.087812 5.927044 42 H 4.315274 5.254616 5.273154 4.257591 2.956521 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020649 2.507198 1.401372 27 C 7.285089 5.974883 4.404462 3.778444 2.422091 28 C 7.450747 6.306169 5.207412 4.267472 2.792396 29 C 6.488824 5.518158 4.955101 3.765076 2.422232 30 C 5.126976 4.131838 3.774130 2.485890 1.400732 31 C 8.831636 7.726844 6.621230 5.705455 4.230390 32 H 6.299059 7.326568 9.052295 9.464435 10.893423 33 H 5.004854 6.456657 8.791250 8.601190 9.775382 34 H 2.959508 3.056494 4.259523 4.668597 6.013109 35 H 4.878540 5.282702 6.697712 6.297078 7.005712 36 H 1.085497 2.132420 4.487383 3.914007 4.948102 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296669 4.842528 2.719409 2.734979 2.162686 39 H 8.230254 6.869660 5.065784 4.654203 3.406304 40 H 6.950409 6.155817 5.898603 4.635086 3.406622 41 H 4.470062 3.733622 4.042129 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201089 7.347406 43 H 3.086802 4.116130 6.092352 6.138930 7.417104 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916727 13.236444 13.617334 12.743348 11.368034 33 H 11.057326 12.179722 12.161524 11.017347 9.768112 34 H 6.935266 8.214569 8.668400 7.962442 6.634569 35 H 8.117015 8.972731 8.855297 7.858294 6.870031 36 H 6.270237 7.334698 7.315590 6.227779 4.936418 37 H 2.909422 4.244465 5.282997 5.313732 4.315800 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611539 9.726693 9.747603 8.659249 7.390378 43 H 8.515257 9.731394 9.979203 9.069467 7.753378 31 32 33 34 35 31 C 0.000000 32 H 15.030032 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064674 5.530138 6.128875 0.000000 35 H 9.980320 7.868260 7.020499 4.186041 0.000000 36 H 8.634860 6.864900 4.859383 3.970498 5.126498 37 H 6.625222 9.746620 9.768510 4.953105 7.493756 38 H 4.586469 11.771441 11.271223 6.822192 8.481028 39 H 2.674091 14.050142 13.159949 8.994131 9.885244 40 H 2.674128 13.217768 11.199139 8.582378 8.028735 41 H 4.600057 10.739628 8.883758 6.241502 6.196402 42 H 11.056245 5.194191 2.568072 4.799453 6.245792 43 H 11.341532 4.809059 3.515611 4.756482 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621977 2.243488 0.000000 39 H 8.335024 4.695113 2.459677 0.000000 40 H 6.548305 6.336492 4.959113 4.301788 0.000000 41 H 4.130438 4.790727 4.296396 4.958221 2.482534 42 H 2.486071 7.483299 8.843361 10.695924 8.924242 43 H 3.240736 6.969155 8.548107 10.602372 9.506693 41 42 43 41 H 0.000000 42 H 6.570549 0.000000 43 H 7.122657 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276210 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2469136846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000047 0.000024 -0.000018 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2224 2139. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000120 -0.000000142 -0.000001038 2 9 0.000000095 0.000001541 0.000000087 3 9 0.000000134 0.000001373 0.000001006 4 8 -0.000000019 0.000000858 -0.000000927 5 1 -0.000000017 0.000001361 -0.000000882 6 7 0.000000139 0.000002698 -0.000000006 7 7 0.000000092 0.000001982 -0.000000604 8 7 0.000000183 0.000001666 -0.000000327 9 7 -0.000000041 -0.000000638 0.000000011 10 7 -0.000000182 -0.000003767 0.000000766 11 6 0.000000085 0.000002562 -0.000000534 12 6 0.000000147 0.000001995 0.000000361 13 6 0.000000091 0.000000988 -0.000000116 14 6 0.000000040 0.000000737 -0.000000290 15 6 0.000000020 0.000001014 0.000000084 16 6 0.000000079 0.000001134 -0.000000074 17 6 0.000000140 0.000001454 0.000000316 18 6 0.000000017 0.000001093 0.000000986 19 6 0.000000315 0.000001507 0.000001182 20 6 0.000000122 0.000000944 0.000000866 21 6 0.000000017 0.000000217 0.000000092 22 6 -0.000000036 -0.000000285 -0.000000319 23 6 -0.000000118 -0.000000978 -0.000001033 24 6 -0.000000099 -0.000001046 -0.000000468 25 6 -0.000000112 -0.000001624 -0.000000178 26 6 -0.000000238 -0.000002172 -0.000000429 27 6 -0.000000222 -0.000002588 -0.000000254 28 6 -0.000000173 -0.000002833 0.000000344 29 6 -0.000000122 -0.000002376 0.000000779 30 6 -0.000000037 -0.000001822 0.000000430 31 6 -0.000000149 -0.000003519 0.000000475 32 1 0.000000082 0.000002937 -0.000000827 33 1 0.000000185 0.000001864 0.000000671 34 1 0.000000022 0.000001044 -0.000000537 35 1 0.000000187 0.000001194 0.000001209 36 1 0.000000061 0.000000039 0.000000386 37 1 -0.000000179 -0.000001061 -0.000001391 38 1 -0.000000195 -0.000001998 -0.000001013 39 1 -0.000000214 -0.000002977 -0.000000648 40 1 -0.000000053 -0.000002498 0.000001167 41 1 -0.000000022 -0.000001499 0.000000757 42 1 0.000000101 0.000000838 0.000000358 43 1 -0.000000005 0.000000780 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003767 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000049 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 73 74 76 85 106 108 113 114 169 DE= -3.18D-12 DEPred=-6.91D-11 R= 4.60D-02 Trust test= 4.60D-02 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00017 0.00202 0.00244 0.00314 0.00722 Eigenvalues --- 0.00977 0.01282 0.01544 0.01615 0.01733 Eigenvalues --- 0.01779 0.01857 0.01940 0.01997 0.02058 Eigenvalues --- 0.02092 0.02118 0.02142 0.02154 0.02174 Eigenvalues --- 0.02193 0.02206 0.02233 0.02278 0.02357 Eigenvalues --- 0.02505 0.02536 0.02591 0.02719 0.02791 Eigenvalues --- 0.02989 0.03488 0.04234 0.05243 0.05570 Eigenvalues --- 0.05771 0.05945 0.06629 0.06799 0.07575 Eigenvalues --- 0.07825 0.08094 0.09144 0.10546 0.12268 Eigenvalues --- 0.12868 0.13573 0.14466 0.14737 0.15666 Eigenvalues --- 0.15917 0.15946 0.16003 0.16006 0.16036 Eigenvalues --- 0.16101 0.17507 0.18604 0.19450 0.20572 Eigenvalues --- 0.21623 0.21989 0.22610 0.23047 0.23376 Eigenvalues --- 0.23935 0.24154 0.24471 0.24758 0.24922 Eigenvalues --- 0.25858 0.26618 0.27323 0.28466 0.28810 Eigenvalues --- 0.29791 0.30428 0.30904 0.31846 0.32632 Eigenvalues --- 0.33124 0.33901 0.34350 0.34461 0.34894 Eigenvalues --- 0.34992 0.35277 0.35350 0.35424 0.35470 Eigenvalues --- 0.35489 0.35509 0.35705 0.35846 0.35953 Eigenvalues --- 0.36192 0.37040 0.39173 0.39934 0.41990 Eigenvalues --- 0.42597 0.44195 0.45215 0.45908 0.45952 Eigenvalues --- 0.47128 0.47639 0.48156 0.50000 0.50265 Eigenvalues --- 0.51148 0.51351 0.51895 0.52343 0.54089 Eigenvalues --- 0.54856 0.55883 0.56997 0.59283 0.61204 Eigenvalues --- 0.64132 0.68640 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.57377350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85223 0.14777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 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0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.326917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636835 5.304908 7.292607 2 9 0 -1.112309 7.928999 3.839588 3 9 0 3.889937 9.619458 3.879538 4 8 0 3.111876 5.625452 4.902892 5 1 0 3.255950 5.387751 3.965287 6 7 0 5.261675 7.451496 0.951928 7 7 0 4.353217 6.048873 2.459975 8 7 0 4.952818 7.085653 3.083779 9 7 0 2.052638 7.543061 8.479018 10 7 0 -0.385697 9.409287 15.450028 11 6 0 4.561676 6.314303 1.182960 12 6 0 5.485931 7.911068 2.171166 13 6 0 4.938229 7.172755 4.535990 14 6 0 3.537399 6.927700 5.062588 15 6 0 2.418967 8.007000 4.925729 16 6 0 1.062358 7.513000 4.591936 17 6 0 0.117073 8.365614 4.152958 18 6 0 0.347552 9.796739 4.257165 19 6 0 1.635732 10.182280 4.203024 20 6 0 2.660523 9.346060 4.363888 21 6 0 3.072413 7.578960 6.295716 22 6 0 2.291735 6.919478 7.363187 23 6 0 1.000714 5.525880 8.868892 24 6 0 1.320337 6.766166 9.349998 25 6 0 0.952471 7.318226 10.667604 26 6 0 0.309068 6.531101 11.632129 27 6 0 -0.038446 7.064083 12.863058 28 6 0 0.260179 8.402488 13.146027 29 6 0 0.906555 9.198319 12.194152 30 6 0 1.248373 8.654672 10.964933 31 6 0 -0.097606 8.960159 14.422280 32 1 0 4.195775 5.665614 0.400361 33 1 0 6.012059 8.815961 2.438657 34 1 0 0.832074 6.462198 4.716984 35 1 0 -0.482256 10.433403 4.558862 36 1 0 3.700062 8.372145 6.689694 37 1 0 0.433027 4.739025 9.343498 38 1 0 0.080702 5.490803 11.427706 39 1 0 -0.535796 6.451539 13.606450 40 1 0 1.135750 10.233640 12.420271 41 1 0 1.748510 9.261505 10.219714 42 1 0 5.324493 8.148047 4.821122 43 1 0 5.582426 6.391129 4.947660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134879 0.000000 3 F 5.944817 5.280314 0.000000 4 O 2.826523 4.927544 4.195797 0.000000 5 H 3.701277 5.055237 4.279793 0.977938 0.000000 6 N 7.612590 7.013863 3.892638 4.854503 4.166811 7 N 5.593438 5.942237 3.870254 2.772735 1.976624 8 N 5.646329 6.169947 2.860614 2.971603 2.557203 9 N 2.567059 5.629400 5.370503 4.193791 5.144617 10 N 9.353079 11.726958 12.336996 11.738505 12.701717 11 C 6.848457 6.469855 4.318196 4.051461 3.210104 12 C 6.916413 6.805934 2.895571 4.280480 3.815602 13 C 4.689029 6.137254 2.741568 2.421638 2.518334 14 C 3.349415 4.911020 2.961326 1.379283 1.911733 15 C 3.676295 3.695362 2.420390 2.480407 2.912637 16 C 3.535438 2.338431 3.597204 2.803580 3.117886 17 C 4.640581 1.341720 3.985146 4.127922 4.330754 18 C 5.572495 2.407077 3.566865 5.045601 5.289910 19 C 5.773585 3.572267 2.345816 4.840816 5.066471 20 C 5.094727 4.064138 1.349370 3.786446 4.022639 21 C 2.868098 4.864873 3.266480 2.399522 3.204056 22 C 1.743763 5.002240 4.688278 2.898307 3.849886 23 C 1.714104 5.961019 7.070972 4.494004 5.399121 24 C 2.543286 6.134702 6.683566 4.928244 5.885723 25 C 3.989036 7.159480 7.746109 6.384388 7.345325 26 C 4.700847 8.043515 9.080927 7.345649 8.292878 27 C 6.077104 9.128213 10.132412 8.680923 9.635012 28 C 6.764075 9.419008 10.026164 9.153872 10.116781 29 C 6.302151 8.688253 8.843683 8.413756 9.367727 30 C 4.985760 7.541218 7.623090 7.028311 7.981114 31 C 8.197645 10.681118 11.290907 10.584885 11.548036 32 H 7.360798 6.717660 5.275518 4.631333 3.697185 33 H 7.418282 7.314775 2.687963 4.966172 4.656110 34 H 2.936119 2.588813 4.474386 2.435611 2.755840 35 H 6.185900 2.680739 4.498895 6.012698 6.307544 36 H 3.745444 5.610561 3.080392 3.329106 4.065247 37 H 2.444490 6.546527 8.100846 5.261270 6.108591 38 H 4.422121 8.059008 9.409086 7.195786 8.110519 39 H 6.774932 9.894789 11.146104 9.473112 10.414461 40 H 7.129966 9.164784 8.994825 9.036119 9.973196 41 H 4.922914 7.117996 6.701616 6.583938 7.509740 42 H 5.271670 6.514892 2.260438 3.356464 3.553950 43 H 4.716603 6.957898 3.798356 2.586867 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614691 6.142383 0.000000 10 N 15.681859 14.229940 13.668326 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414431 12 C 1.322135 2.198687 1.341038 7.191101 14.596194 13 C 3.609407 2.432117 1.454894 4.900125 12.347570 14 C 4.488320 2.865570 2.438041 3.775603 11.377516 15 C 4.917385 3.695339 3.265281 3.602124 10.981504 16 C 5.557671 4.185532 4.194382 4.011354 11.117146 17 C 6.127736 5.116483 5.115259 4.810177 11.356313 18 C 6.369723 5.772499 5.471316 5.080396 11.223545 19 C 5.583393 5.244807 4.673849 5.042164 11.453332 20 C 4.690079 4.166719 3.464496 4.533721 11.497216 21 C 5.776260 4.323717 3.754438 2.409987 9.955404 22 C 7.085749 5.389727 5.042054 1.300423 8.874953 23 C 9.194679 7.251691 7.177712 2.308152 7.766231 24 C 9.302226 7.562096 7.249999 1.377838 6.863455 25 C 10.629269 8.974492 8.577369 2.459843 5.388396 26 C 11.808563 10.035741 9.744035 3.742487 4.831460 27 C 13.042868 11.337614 10.979412 4.880764 3.508986 28 C 13.214212 11.682644 11.180507 5.072721 2.596001 29 C 12.182203 10.795958 10.189921 4.225590 3.509295 30 C 10.854239 9.421495 8.848577 2.839418 4.832774 31 C 14.575608 13.091301 12.553173 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170884 33 H 2.152953 3.226296 2.128883 7.333706 14.511344 34 H 5.897095 4.202782 4.476224 4.100115 11.196721 35 H 7.409082 6.856473 6.551589 5.490663 10.939636 36 H 6.017324 4.869777 4.028285 2.569643 9.721757 37 H 10.054441 8.029102 8.069650 3.351580 7.731195 38 H 11.850263 9.949172 9.792966 4.098177 5.634813 39 H 13.955197 12.178198 11.885015 5.846535 3.488493 40 H 12.501459 11.272616 10.566452 4.859360 3.489096 41 H 10.075233 8.793125 8.119328 2.464867 5.650918 42 H 3.931895 3.305288 2.070069 4.944820 12.131391 43 H 4.146460 2.795831 2.086342 5.124143 12.451005 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633007 4.123481 2.682264 1.560292 0.000000 16 C 5.030231 5.058318 3.891179 2.586488 1.481837 17 C 5.725667 5.740972 4.981282 3.820165 2.454485 18 C 6.271917 5.857482 5.295031 4.365229 2.817961 19 C 5.713421 4.910284 4.480468 3.866198 2.422314 20 C 4.787927 3.853591 3.152906 2.665626 1.472106 21 C 5.473347 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176020 3.880866 2.616200 2.672096 23 C 8.507386 8.406297 6.081962 4.784122 4.869901 24 C 8.798351 8.378461 6.035654 4.829424 4.724491 25 C 10.197681 9.648481 7.314650 6.184704 5.966083 26 C 11.283476 10.872628 8.496825 7.330640 7.183715 27 C 12.575691 12.064522 9.701503 8.582109 8.362366 28 C 12.883259 12.165424 9.875683 8.846307 8.508235 29 C 11.955075 11.094501 8.888461 7.933238 7.519083 30 C 10.589727 9.789800 7.559261 6.561993 6.185609 31 C 14.282474 13.504306 11.238023 10.244412 9.870468 32 H 1.080343 3.137247 4.463871 4.874698 5.396119 33 H 3.152567 1.080367 2.872637 4.071177 4.444126 34 H 5.140149 5.498982 4.171110 2.766753 2.224459 35 H 7.335186 6.905253 6.325662 5.357362 3.799883 36 H 5.941482 4.880473 2.758629 2.181824 2.210454 37 H 9.280174 9.329311 7.023675 5.723077 5.842970 38 H 11.212141 10.988982 8.597690 7.384318 7.353532 39 H 13.429303 13.006043 10.618773 9.477090 9.300807 40 H 12.384480 11.373767 9.273065 8.416214 7.922924 41 H 9.912761 8.976142 6.844114 5.936558 5.481749 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901384 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635818 3.734203 4.061909 3.636027 2.650331 22 C 3.089251 4.138362 4.658954 4.589429 3.875578 23 C 4.716440 5.575388 6.319405 6.622359 6.135455 24 C 4.823222 5.569139 6.005633 6.185520 5.771763 25 C 6.079782 6.650979 6.899469 7.103552 6.838595 26 C 7.148140 7.703266 8.065728 8.383481 8.141294 27 C 8.356121 8.808179 9.037577 9.355331 9.204768 28 C 8.637543 8.994283 8.997968 9.221557 9.153029 29 C 7.788342 8.122653 7.979120 8.084431 8.025663 30 C 6.477122 6.911324 6.863669 6.943130 6.785719 31 C 10.003772 10.288758 10.209191 10.437013 10.436831 32 H 5.549814 6.165046 6.837394 6.435397 5.622476 33 H 5.552824 6.155688 6.029555 4.912438 3.901322 34 H 1.082984 2.110058 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380181 3.704264 2.727366 37 H 5.537901 6.339849 7.173462 7.582876 7.140240 38 H 7.195880 7.822265 8.368330 8.753520 8.450799 39 H 9.216413 9.667391 9.968942 10.346903 10.199003 40 H 8.287949 8.536726 8.212700 8.232605 8.247305 41 H 5.932955 6.345844 6.148263 6.087783 5.927024 42 H 4.315276 5.254618 5.273156 4.257594 2.956525 43 H 4.670776 5.865171 6.283221 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587729 2.539723 1.475188 0.000000 26 C 6.100114 4.722888 3.020649 2.507198 1.401372 27 C 7.285090 5.974884 4.404462 3.778444 2.422091 28 C 7.450747 6.306169 5.207413 4.267472 2.792396 29 C 6.488823 5.518158 4.955101 3.765076 2.422232 30 C 5.126975 4.131837 3.774131 2.485890 1.400732 31 C 8.831635 7.726844 6.621230 5.705455 4.230390 32 H 6.299051 7.326561 9.052291 9.464426 10.893412 33 H 5.004856 6.456660 8.791253 8.601194 9.775387 34 H 2.959505 3.056487 4.259516 4.668578 6.013082 35 H 4.878543 5.282702 6.697712 6.297059 7.005676 36 H 1.085497 2.132421 4.487383 3.914010 4.948107 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296671 4.842529 2.719408 2.734980 2.162686 39 H 8.230255 6.869660 5.065784 4.654203 3.406304 40 H 6.950408 6.155816 5.898604 4.635086 3.406622 41 H 4.470061 3.733622 4.042130 2.677024 2.147235 42 H 2.751391 4.143561 6.477289 6.201095 7.347417 43 H 3.086804 4.116135 6.092356 6.138944 7.417125 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916719 13.236433 13.617320 12.743331 11.368018 33 H 11.057333 12.179730 12.161531 11.017352 9.768116 34 H 6.935238 8.214536 8.668365 7.962409 6.634540 35 H 8.116974 8.972678 8.855237 7.858237 6.869986 36 H 6.270243 7.334705 7.315596 6.227785 4.936423 37 H 2.909422 4.244466 5.282998 5.313734 4.315801 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611552 9.726707 9.747618 8.659262 7.390389 43 H 8.515282 9.731424 9.979234 9.069495 7.753401 31 32 33 34 35 31 C 0.000000 32 H 15.030016 0.000000 33 H 13.451989 4.168720 0.000000 34 H 10.064636 5.530123 6.128884 0.000000 35 H 9.980252 7.868222 7.020506 4.186041 0.000000 36 H 8.634867 6.864893 4.859384 3.970496 5.126500 37 H 6.625223 9.746617 9.768512 4.953100 7.493759 38 H 4.586468 11.771437 11.271232 6.822167 8.480993 39 H 2.674091 14.050133 13.159958 8.994098 9.885189 40 H 2.674128 13.217748 11.199144 8.582344 8.028674 41 H 4.600056 10.739610 8.883760 6.241476 6.196362 42 H 11.056262 5.194190 2.568072 4.799455 6.245796 43 H 11.341566 4.809064 3.515607 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621983 2.243486 0.000000 39 H 8.335031 4.695113 2.459676 0.000000 40 H 6.548311 6.336493 4.959114 4.301788 0.000000 41 H 4.130443 4.790729 4.296397 4.958221 2.482534 42 H 2.486073 7.483299 8.843373 10.695940 8.924255 43 H 3.240741 6.969157 8.548132 10.602403 9.506721 41 42 43 41 H 0.000000 42 H 6.570558 0.000000 43 H 7.122677 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481601238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000040 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2916 1772. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000162 -0.000000173 -0.000001103 2 9 0.000000105 0.000001545 0.000000051 3 9 0.000000220 0.000001363 0.000000954 4 8 -0.000000033 0.000000964 -0.000000797 5 1 0.000000032 0.000001280 -0.000001039 6 7 0.000000179 0.000002639 -0.000000017 7 7 0.000000090 0.000001997 -0.000000698 8 7 0.000000115 0.000001668 -0.000000065 9 7 -0.000000053 -0.000000719 0.000000015 10 7 -0.000000140 -0.000003858 0.000000741 11 6 0.000000090 0.000002463 -0.000000498 12 6 0.000000149 0.000002065 0.000000271 13 6 0.000000008 0.000001010 -0.000000139 14 6 0.000000060 0.000000793 -0.000000305 15 6 0.000000112 0.000000787 0.000000281 16 6 0.000000022 0.000001105 -0.000000066 17 6 0.000000082 0.000001356 0.000000321 18 6 0.000000236 0.000001364 0.000000926 19 6 0.000000041 0.000001216 0.000001191 20 6 0.000000156 0.000001269 0.000000876 21 6 -0.000000007 0.000000235 -0.000000045 22 6 -0.000000057 -0.000000179 -0.000000268 23 6 -0.000000117 -0.000000846 -0.000001001 24 6 -0.000000109 -0.000001097 -0.000000391 25 6 -0.000000156 -0.000001690 -0.000000172 26 6 -0.000000152 -0.000002112 -0.000000585 27 6 -0.000000208 -0.000002695 -0.000000343 28 6 -0.000000104 -0.000002768 0.000000274 29 6 -0.000000071 -0.000002397 0.000000661 30 6 -0.000000097 -0.000001871 0.000000478 31 6 -0.000000233 -0.000003348 0.000000703 32 1 0.000000130 0.000002913 -0.000000848 33 1 0.000000183 0.000001929 0.000000674 34 1 0.000000026 0.000001059 -0.000000553 35 1 0.000000188 0.000001176 0.000001238 36 1 0.000000070 0.000000026 0.000000421 37 1 -0.000000170 -0.000001048 -0.000001380 38 1 -0.000000202 -0.000001975 -0.000001007 39 1 -0.000000246 -0.000003001 -0.000000569 40 1 -0.000000055 -0.000002511 0.000001198 41 1 -0.000000014 -0.000001507 0.000000730 42 1 0.000000069 0.000000809 0.000000364 43 1 0.000000024 0.000000762 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000034 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 73 74 76 85 106 108 113 114 170 DE= -2.36D-11 DEPred=-1.33D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00014 0.00193 0.00297 0.00315 0.00741 Eigenvalues --- 0.00966 0.01293 0.01538 0.01620 0.01738 Eigenvalues --- 0.01801 0.01864 0.01941 0.01999 0.02060 Eigenvalues --- 0.02093 0.02121 0.02144 0.02161 0.02174 Eigenvalues --- 0.02195 0.02206 0.02235 0.02281 0.02357 Eigenvalues --- 0.02511 0.02536 0.02596 0.02721 0.02788 Eigenvalues --- 0.03013 0.03502 0.04268 0.05283 0.05567 Eigenvalues --- 0.05755 0.05931 0.06632 0.06809 0.07574 Eigenvalues --- 0.07864 0.08074 0.09150 0.10480 0.12300 Eigenvalues --- 0.12907 0.13679 0.14481 0.14724 0.15643 Eigenvalues --- 0.15934 0.15948 0.16004 0.16010 0.16043 Eigenvalues --- 0.16095 0.17475 0.18606 0.19781 0.20689 Eigenvalues --- 0.21663 0.21971 0.22615 0.23009 0.23374 Eigenvalues --- 0.23936 0.24170 0.24503 0.24771 0.24955 Eigenvalues --- 0.25854 0.26657 0.27295 0.28661 0.28756 Eigenvalues --- 0.29779 0.30463 0.31027 0.31858 0.32641 Eigenvalues --- 0.33127 0.33919 0.34353 0.34484 0.34891 Eigenvalues --- 0.34965 0.35285 0.35332 0.35422 0.35467 Eigenvalues --- 0.35488 0.35525 0.35697 0.35864 0.35962 Eigenvalues --- 0.36195 0.36902 0.39239 0.39876 0.42015 Eigenvalues --- 0.42638 0.43879 0.45324 0.45843 0.45943 Eigenvalues --- 0.47114 0.47605 0.48159 0.49871 0.50025 Eigenvalues --- 0.51131 0.51438 0.51941 0.52402 0.54077 Eigenvalues --- 0.54923 0.55894 0.56952 0.59400 0.61330 Eigenvalues --- 0.64103 0.68623 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.60406047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40899962D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 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2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 -0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-8.737440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636750 5.304939 7.292578 2 9 0 -1.112304 7.929051 3.839536 3 9 0 3.889960 9.619453 3.879541 4 8 0 3.111842 5.625456 4.902886 5 1 0 3.255930 5.387751 3.965285 6 7 0 5.261718 7.451465 0.951948 7 7 0 4.353231 6.048852 2.459988 8 7 0 4.952826 7.085633 3.083797 9 7 0 2.052621 7.543065 8.479016 10 7 0 -0.385641 9.409254 15.450063 11 6 0 4.561711 6.314276 1.182975 12 6 0 5.485957 7.911042 2.171188 13 6 0 4.938218 7.172739 4.536007 14 6 0 3.537380 6.927698 5.062587 15 6 0 2.418961 8.007013 4.925718 16 6 0 1.062350 7.513028 4.591908 17 6 0 0.117079 8.365652 4.152921 18 6 0 0.347573 9.796775 4.257134 19 6 0 1.635758 10.182301 4.203006 20 6 0 2.660538 9.346070 4.363880 21 6 0 3.072388 7.578964 6.295711 22 6 0 2.291696 6.919489 7.363176 23 6 0 1.000643 5.525907 8.868869 24 6 0 1.320306 6.766176 9.349990 25 6 0 0.952462 7.318227 10.667606 26 6 0 0.309181 6.531061 11.632179 27 6 0 -0.038319 7.064034 12.863116 28 6 0 0.260203 8.402471 13.146045 29 6 0 0.906463 9.198341 12.194125 30 6 0 1.248266 8.654703 10.964898 31 6 0 -0.097565 8.960132 14.422308 32 1 0 4.195820 5.665585 0.400373 33 1 0 6.012084 8.815934 2.438684 34 1 0 0.832054 6.462227 4.716950 35 1 0 -0.482231 10.433447 4.558824 36 1 0 3.700044 8.372140 6.689695 37 1 0 0.432926 4.739067 9.343464 38 1 0 0.080908 5.490736 11.427789 39 1 0 -0.535574 6.451458 13.606545 40 1 0 1.135581 10.233685 12.420215 41 1 0 1.748314 9.261566 10.219643 42 1 0 5.324489 8.148028 4.821143 43 1 0 5.582402 6.391107 4.947686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134857 0.000000 3 F 5.944813 5.280313 0.000000 4 O 2.826526 4.927542 4.195797 0.000000 5 H 3.701281 5.055244 4.279796 0.977938 0.000000 6 N 7.612591 7.013873 3.892646 4.854502 4.166809 7 N 5.593443 5.942254 3.870264 2.772736 1.976625 8 N 5.646332 6.169951 2.860618 2.971603 2.557202 9 N 2.567059 5.629432 5.370510 4.193791 5.144619 10 N 9.353076 11.727036 12.337015 11.738503 12.701719 11 C 6.848460 6.469874 4.318207 4.051461 3.210103 12 C 6.916415 6.805936 2.895573 4.280479 3.815600 13 C 4.689035 6.137255 2.741570 2.421639 2.518333 14 C 3.349417 4.911020 2.961327 1.379283 1.911734 15 C 3.676286 3.695362 2.420390 2.480407 2.912642 16 C 3.535422 2.338431 3.597203 2.803579 3.117893 17 C 4.640561 1.341720 3.985145 4.127921 4.330761 18 C 5.572476 2.407078 3.566865 5.045600 5.289917 19 C 5.773571 3.572267 2.345816 4.840816 5.066477 20 C 5.094718 4.064138 1.349371 3.786446 4.022644 21 C 2.868098 4.864874 3.266481 2.399522 3.204058 22 C 1.743764 5.002246 4.688280 2.898308 3.849888 23 C 1.714104 5.961025 7.070973 4.494006 5.399124 24 C 2.543285 6.134735 6.683571 4.928243 5.885725 25 C 3.989034 7.159532 7.746119 6.384386 7.345326 26 C 4.700846 8.043648 9.080944 7.345639 8.292874 27 C 6.077102 9.128345 10.132431 8.680914 9.635009 28 C 6.764072 9.419077 10.026180 9.153869 10.116782 29 C 6.302148 8.688249 8.843693 8.413761 9.367732 30 C 4.985757 7.541196 7.623095 7.028317 7.981120 31 C 8.197642 10.681193 11.290925 10.584882 11.548037 32 H 7.360801 6.717686 5.275531 4.631333 3.697186 33 H 7.418283 7.314770 2.687959 4.966170 4.656108 34 H 2.936105 2.588813 4.474385 2.435609 2.755844 35 H 6.185878 2.680741 4.498896 6.012696 6.307550 36 H 3.745447 5.610563 3.080394 3.329105 4.065247 37 H 2.444492 6.546522 8.100846 5.261274 6.108597 38 H 4.422119 8.059200 9.409103 7.195767 8.110508 39 H 6.774931 9.894967 11.146128 9.473099 10.414455 40 H 7.129963 9.164735 8.994832 9.036128 9.973205 41 H 4.922912 7.117900 6.701614 6.583951 7.509750 42 H 5.271675 6.514891 2.260438 3.356464 3.553949 43 H 4.716614 6.957899 3.798357 2.586870 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614695 6.142380 0.000000 10 N 15.681866 14.229943 13.668321 7.617301 0.000000 11 C 1.355206 1.320861 2.088321 7.812661 15.414441 12 C 1.322135 2.198687 1.341038 7.191099 14.596192 13 C 3.609407 2.432116 1.454894 4.900116 12.347554 14 C 4.488321 2.865573 2.438041 3.775602 11.377515 15 C 4.917392 3.695351 3.265285 3.602136 10.981526 16 C 5.557678 4.185546 4.194385 4.011377 11.117189 17 C 6.127746 5.116500 5.115264 4.810205 11.356375 18 C 6.369737 5.772518 5.471322 5.080422 11.223611 19 C 5.583406 5.244824 4.673855 5.042183 11.453382 20 C 4.690090 4.166733 3.464502 4.533734 11.497245 21 C 5.776263 4.323722 3.754439 2.409987 9.955406 22 C 7.085752 5.389731 5.042054 1.300424 8.874953 23 C 9.194681 7.251695 7.177712 2.308152 7.766227 24 C 9.302229 7.562098 7.249996 1.377838 6.863454 25 C 10.629273 8.974494 8.577364 2.459843 5.388396 26 C 11.808560 10.035734 9.744015 3.742482 4.831461 27 C 13.042868 11.337609 10.979393 4.880761 3.508986 28 C 13.214218 11.682646 11.180502 5.072721 2.596002 29 C 12.182215 10.795968 10.189930 4.225595 3.509295 30 C 10.854250 9.421506 8.848588 2.839425 4.832774 31 C 14.575616 13.091304 12.553168 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566371 16.170900 33 H 2.152953 3.226296 2.128882 7.333701 14.511337 34 H 5.897097 4.202790 4.476225 4.100139 11.196761 35 H 7.409097 6.856492 6.551596 5.490691 10.939716 36 H 6.017326 4.869779 4.028284 2.569638 9.721752 37 H 10.054445 8.029108 8.069653 3.351579 7.731186 38 H 11.850252 9.949156 9.792930 4.098166 5.634815 39 H 13.955194 12.178188 11.884989 5.846530 3.488494 40 H 12.501476 11.272632 10.566471 4.859367 3.489095 41 H 10.075249 8.793144 8.119352 2.464879 5.650918 42 H 3.931896 3.305288 2.070069 4.944809 12.131374 43 H 4.146459 2.795826 2.086341 5.124125 12.450971 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633019 4.123483 2.682264 1.560292 0.000000 16 C 5.030244 5.058320 3.891179 2.586488 1.481838 17 C 5.725686 5.740975 4.981283 3.820165 2.454485 18 C 6.271939 5.857487 5.295032 4.365229 2.817961 19 C 5.713441 4.910289 4.480469 3.866198 2.422313 20 C 4.787943 3.853595 3.152907 2.665627 1.472106 21 C 5.473352 4.790331 2.596708 1.470019 1.577045 22 C 6.611667 6.176020 3.880864 2.616201 2.672098 23 C 8.507391 8.406297 6.081960 4.784122 4.869902 24 C 8.798356 8.378459 6.035645 4.829423 4.724500 25 C 10.197687 9.648478 7.314637 6.184702 5.966098 26 C 11.283478 10.872613 8.496787 7.330629 7.183747 27 C 12.575695 12.064508 9.701467 8.582100 8.362399 28 C 12.883267 12.165422 9.875668 8.846306 8.508255 29 C 11.955087 11.094511 8.888469 7.933245 7.519086 30 C 10.589737 9.789811 7.559272 6.562001 6.185606 31 C 14.282484 13.504304 11.238008 10.244412 9.870489 32 H 1.080343 3.137247 4.463870 4.874702 5.396134 33 H 3.152567 1.080367 2.872637 4.071175 4.444123 34 H 5.140157 5.498980 4.171109 2.766752 2.224460 35 H 7.335208 6.905259 6.325662 5.357361 3.799883 36 H 5.941485 4.880472 2.758625 2.181823 2.210454 37 H 9.280180 9.329313 7.023678 5.723080 5.842969 38 H 11.212137 10.988953 8.597630 7.384297 7.353575 39 H 13.429305 13.006022 10.618724 9.477076 9.300849 40 H 12.384495 11.373786 9.273089 8.416227 7.922917 41 H 9.912774 8.976164 6.844151 5.936574 5.481725 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901380 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636027 2.650331 22 C 3.089257 4.138367 4.658958 4.589431 3.875580 23 C 4.716444 5.575392 6.319407 6.622360 6.135456 24 C 4.823243 5.569166 6.005658 6.185537 5.771774 25 C 6.079813 6.651021 6.899510 7.103582 6.838613 26 C 7.148212 7.703371 8.065832 8.383554 8.141334 27 C 8.356192 8.808283 9.037683 9.355406 9.204810 28 C 8.637581 8.994338 8.998025 9.221600 9.153055 29 C 7.788343 8.122651 7.979117 8.084432 8.025668 30 C 6.477113 6.911307 6.863649 6.943119 6.785716 31 C 10.003813 10.288818 10.209255 10.437061 10.436860 32 H 5.549833 6.165072 6.837422 6.435422 5.622495 33 H 5.552819 6.155684 6.029552 4.912435 3.901319 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390091 4.380182 3.704266 2.727367 37 H 5.537898 6.339844 7.173454 7.582870 7.140237 38 H 7.195982 7.822413 8.368475 8.753618 8.450852 39 H 9.216506 9.667529 9.969082 10.347001 10.199058 40 H 8.287927 8.536688 8.212657 8.232579 8.247296 41 H 5.932903 6.345763 6.148174 6.087721 5.926994 42 H 4.315275 5.254616 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216874 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100107 4.722883 3.020651 2.507197 1.401372 27 C 7.285085 5.974880 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207409 4.267471 2.792395 29 C 6.488830 5.518161 4.955095 3.765075 2.422232 30 C 5.126983 4.131841 3.774125 2.485890 1.400732 31 C 8.831637 7.726844 6.621227 5.705454 4.230389 32 H 6.299057 7.326568 9.052297 9.464435 10.893423 33 H 5.004854 6.456657 8.791251 8.601189 9.775380 34 H 2.959507 3.056494 4.259524 4.668601 6.013114 35 H 4.878541 5.282704 6.697712 6.297085 7.005723 36 H 1.085497 2.132420 4.487383 3.914006 4.948102 37 H 4.931589 3.482930 1.080121 2.212839 2.945392 38 H 6.296656 4.842519 2.719416 2.734977 2.162685 39 H 8.230247 6.869655 5.065786 4.654202 3.406304 40 H 6.950419 6.155821 5.898597 4.635086 3.406621 41 H 4.470075 3.733629 4.042122 2.677024 2.147235 42 H 2.751389 4.143558 6.477287 6.201085 7.347402 43 H 3.086801 4.116131 6.092353 6.138927 7.417100 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916731 13.236448 13.617334 12.743344 11.368029 33 H 11.057310 12.179709 12.161524 11.017361 9.768126 34 H 6.935310 8.214605 8.668403 7.962412 6.634534 35 H 8.117099 8.972806 8.855305 7.858230 6.869959 36 H 6.270221 7.334686 7.315591 6.227796 4.936437 37 H 2.909427 4.244466 5.282990 5.313721 4.315788 38 H 1.084509 2.132990 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147391 1.083391 42 H 8.611510 9.726668 9.747601 8.659271 7.390402 43 H 8.515215 9.731360 9.979202 9.069501 7.753415 31 32 33 34 35 31 C 0.000000 32 H 15.030032 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064675 5.530136 6.128878 0.000000 35 H 9.980327 7.868252 7.020503 4.186041 0.000000 36 H 8.634863 6.864897 4.859381 3.970498 5.126501 37 H 6.625214 9.746624 9.768513 4.953102 7.493748 38 H 4.586470 11.771447 11.271193 6.822270 8.481167 39 H 2.674091 14.050149 13.159928 8.994189 9.885360 40 H 2.674128 13.217761 11.199164 8.582326 8.028616 41 H 4.600057 10.739620 8.883786 6.241431 6.196249 42 H 11.056245 5.194191 2.568073 4.799453 6.245794 43 H 11.341533 4.809059 3.515609 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621945 2.243509 0.000000 39 H 8.335004 4.695118 2.459678 0.000000 40 H 6.548334 6.336477 4.959114 4.301788 0.000000 41 H 4.130479 4.790713 4.296396 4.958222 2.482534 42 H 2.486069 7.483301 8.843309 10.695886 8.924283 43 H 3.240735 6.969161 8.548031 10.602316 9.506751 41 42 43 41 H 0.000000 42 H 6.570601 0.000000 43 H 7.122731 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276211 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2469454187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000126 0.000085 -0.000057 Rot= 1.000000 -0.000002 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2700 1731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2229 2137. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000106 0.000000010 -0.000001085 2 9 0.000000101 0.000001561 0.000000021 3 9 0.000000167 0.000001387 0.000001013 4 8 0.000000006 0.000000818 -0.000000681 5 1 0.000000006 0.000001344 -0.000001117 6 7 0.000000048 0.000002499 0.000000203 7 7 0.000000076 0.000002036 -0.000000665 8 7 0.000000162 0.000001618 -0.000000142 9 7 -0.000000080 -0.000000710 -0.000000199 10 7 -0.000000185 -0.000003903 0.000000701 11 6 0.000000213 0.000002637 -0.000000719 12 6 0.000000148 0.000002046 0.000000216 13 6 0.000000050 0.000000907 -0.000000125 14 6 -0.000000026 0.000000974 -0.000000256 15 6 0.000000014 0.000000861 0.000000008 16 6 0.000000114 0.000001131 -0.000000049 17 6 0.000000127 0.000001409 0.000000432 18 6 0.000000146 0.000001241 0.000000938 19 6 0.000000240 0.000001188 0.000001278 20 6 0.000000117 0.000001132 0.000000791 21 6 -0.000000013 0.000000194 0.000000183 22 6 0.000000078 -0.000000270 -0.000000331 23 6 -0.000000113 -0.000000987 -0.000000899 24 6 -0.000000099 -0.000001083 -0.000000437 25 6 -0.000000115 -0.000001664 -0.000000136 26 6 -0.000000217 -0.000002091 -0.000000393 27 6 -0.000000141 -0.000002641 -0.000000387 28 6 -0.000000191 -0.000002823 0.000000413 29 6 -0.000000115 -0.000002501 0.000000722 30 6 -0.000000056 -0.000001764 0.000000474 31 6 -0.000000115 -0.000003314 0.000000554 32 1 0.000000081 0.000002926 -0.000000839 33 1 0.000000171 0.000001922 0.000000659 34 1 -0.000000008 0.000001089 -0.000000545 35 1 0.000000175 0.000001217 0.000001191 36 1 -0.000000003 0.000000055 0.000000382 37 1 -0.000000212 -0.000001083 -0.000001361 38 1 -0.000000250 -0.000002025 -0.000001063 39 1 -0.000000269 -0.000002969 -0.000000623 40 1 -0.000000032 -0.000002483 0.000001202 41 1 -0.000000007 -0.000001523 0.000000755 42 1 0.000000092 0.000000874 0.000000346 43 1 0.000000020 0.000000759 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 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 73 74 76 85 106 108 113 114 171 DE= -1.46D-11 DEPred=-8.74D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00036 0.00190 0.00286 0.00320 0.00732 Eigenvalues --- 0.00983 0.01290 0.01540 0.01611 0.01731 Eigenvalues --- 0.01786 0.01858 0.01940 0.01994 0.02047 Eigenvalues --- 0.02093 0.02122 0.02134 0.02149 0.02174 Eigenvalues --- 0.02193 0.02205 0.02234 0.02281 0.02358 Eigenvalues --- 0.02519 0.02541 0.02597 0.02717 0.02783 Eigenvalues --- 0.03020 0.03309 0.04198 0.05277 0.05575 Eigenvalues --- 0.05737 0.05935 0.06630 0.06806 0.07570 Eigenvalues --- 0.07807 0.08087 0.09122 0.10430 0.12257 Eigenvalues --- 0.12919 0.13419 0.14477 0.14728 0.15752 Eigenvalues --- 0.15949 0.15981 0.16001 0.16027 0.16040 Eigenvalues --- 0.16091 0.17504 0.18596 0.19675 0.20699 Eigenvalues --- 0.21675 0.22009 0.22624 0.23013 0.23514 Eigenvalues --- 0.23956 0.24181 0.24505 0.24759 0.24970 Eigenvalues --- 0.25845 0.26516 0.26828 0.27309 0.28826 Eigenvalues --- 0.29756 0.30435 0.30858 0.31864 0.32609 Eigenvalues --- 0.33176 0.33907 0.34358 0.34488 0.34906 Eigenvalues --- 0.35023 0.35278 0.35303 0.35424 0.35475 Eigenvalues --- 0.35483 0.35502 0.35639 0.35822 0.35945 Eigenvalues --- 0.36191 0.37101 0.39020 0.39750 0.42076 Eigenvalues --- 0.42588 0.44877 0.45392 0.45847 0.45928 Eigenvalues --- 0.47191 0.47656 0.48063 0.49900 0.50462 Eigenvalues --- 0.51072 0.51493 0.51878 0.52369 0.54062 Eigenvalues --- 0.54954 0.55886 0.56871 0.59400 0.61134 Eigenvalues --- 0.64108 0.68456 1.30057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.38298003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21369 0.78631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 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0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.335869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636796 5.304924 7.292593 2 9 0 -1.112311 7.929001 3.839557 3 9 0 3.889934 9.619461 3.879534 4 8 0 3.111868 5.625456 4.902893 5 1 0 3.255953 5.387751 3.965291 6 7 0 5.261698 7.451483 0.951939 7 7 0 4.353238 6.048862 2.459986 8 7 0 4.952824 7.085651 3.083790 9 7 0 2.052626 7.543065 8.479016 10 7 0 -0.385653 9.409269 15.450052 11 6 0 4.561707 6.314286 1.182971 12 6 0 5.485940 7.911065 2.171177 13 6 0 4.938223 7.172760 4.536000 14 6 0 3.537390 6.927704 5.062588 15 6 0 2.418958 8.007005 4.925721 16 6 0 1.062351 7.513004 4.591919 17 6 0 0.117068 8.365617 4.152935 18 6 0 0.347546 9.796743 4.257143 19 6 0 1.635727 10.182283 4.203008 20 6 0 2.660517 9.346064 4.363879 21 6 0 3.072396 7.578967 6.295712 22 6 0 2.291714 6.919486 7.363182 23 6 0 1.000682 5.525893 8.868881 24 6 0 1.320321 6.766172 9.349994 25 6 0 0.952466 7.318227 10.667605 26 6 0 0.309084 6.531095 11.632138 27 6 0 -0.038419 7.064072 12.863073 28 6 0 0.260198 8.402480 13.146039 29 6 0 0.906554 9.198318 12.194157 30 6 0 1.248360 8.654676 10.964932 31 6 0 -0.097573 8.960145 14.422299 32 1 0 4.195819 5.665589 0.400373 33 1 0 6.012057 8.815964 2.438667 34 1 0 0.832067 6.462201 4.716965 35 1 0 -0.482263 10.433407 4.558834 36 1 0 3.700043 8.372153 6.689692 37 1 0 0.432986 4.739042 9.343483 38 1 0 0.080728 5.490795 11.427718 39 1 0 -0.535752 6.451522 13.606471 40 1 0 1.135743 10.233640 12.420274 41 1 0 1.748482 9.261514 10.219707 42 1 0 5.324484 8.148053 4.821131 43 1 0 5.582418 6.391136 4.947678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826525 4.927544 4.195798 0.000000 5 H 3.701279 5.055244 4.279796 0.977938 0.000000 6 N 7.612590 7.013869 3.892645 4.854501 4.166808 7 N 5.593441 5.942253 3.870264 2.772736 1.976624 8 N 5.646331 6.169951 2.860619 2.971603 2.557201 9 N 2.567059 5.629419 5.370508 4.193790 5.144618 10 N 9.353079 11.727012 12.337005 11.738503 12.701718 11 C 6.848459 6.469871 4.318207 4.051461 3.210103 12 C 6.916413 6.805934 2.895572 4.280479 3.815599 13 C 4.689033 6.137255 2.741570 2.421638 2.518332 14 C 3.349417 4.911021 2.961327 1.379283 1.911734 15 C 3.676289 3.695362 2.420390 2.480407 2.912641 16 C 3.535427 2.338431 3.597204 2.803580 3.117893 17 C 4.640567 1.341720 3.985146 4.127922 4.330761 18 C 5.572482 2.407077 3.566865 5.045601 5.289916 19 C 5.773575 3.572267 2.345816 4.840816 5.066477 20 C 5.094721 4.064138 1.349371 3.786446 4.022644 21 C 2.868098 4.864874 3.266481 2.399522 3.204057 22 C 1.743763 5.002243 4.688280 2.898307 3.849887 23 C 1.714104 5.961021 7.070973 4.494005 5.399123 24 C 2.543286 6.134719 6.683569 4.928243 5.885724 25 C 3.989035 7.159510 7.746115 6.384387 7.345326 26 C 4.700848 8.043558 9.080934 7.345646 8.292878 27 C 6.077104 9.128263 10.132419 8.680920 9.635012 28 C 6.764074 9.419053 10.026172 9.153870 10.116782 29 C 6.302150 8.688286 8.843691 8.413755 9.367728 30 C 4.985759 7.541243 7.623096 7.028311 7.981116 31 C 8.197645 10.681169 11.290916 10.584883 11.548037 32 H 7.360800 6.717683 5.275531 4.631333 3.697186 33 H 7.418281 7.314767 2.687957 4.966170 4.656107 34 H 2.936109 2.588813 4.474386 2.435611 2.755845 35 H 6.185885 2.680740 4.498895 6.012698 6.307551 36 H 3.745446 5.610562 3.080393 3.329105 4.065247 37 H 2.444490 6.546524 8.100846 5.261271 6.108594 38 H 4.422121 8.059056 9.409092 7.195782 8.110517 39 H 6.774933 9.894846 11.146113 9.473109 10.414461 40 H 7.129965 9.164814 8.994833 9.036119 9.973198 41 H 4.922913 7.118008 6.701621 6.583939 7.509742 42 H 5.271674 6.514891 2.260438 3.356464 3.553949 43 H 4.716611 6.957899 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614695 6.142381 0.000000 10 N 15.681862 14.229942 13.668320 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414437 12 C 1.322135 2.198687 1.341038 7.191099 14.596190 13 C 3.609407 2.432116 1.454894 4.900119 12.347557 14 C 4.488321 2.865573 2.438041 3.775602 11.377514 15 C 4.917389 3.695350 3.265284 3.602131 10.981518 16 C 5.557675 4.185545 4.194385 4.011368 11.117175 17 C 6.127743 5.116499 5.115264 4.810193 11.356355 18 C 6.369734 5.772517 5.471322 5.080411 11.223588 19 C 5.583403 5.244823 4.673855 5.042174 11.453363 20 C 4.690087 4.166732 3.464502 4.533728 11.497233 21 C 5.776262 4.323722 3.754439 2.409987 9.955403 22 C 7.085750 5.389730 5.042054 1.300423 8.874953 23 C 9.194679 7.251694 7.177712 2.308152 7.766231 24 C 9.302228 7.562098 7.249998 1.377838 6.863455 25 C 10.629271 8.974494 8.577366 2.459842 5.388397 26 C 11.808563 10.035741 9.744030 3.742486 4.831460 27 C 13.042869 11.337615 10.979405 4.880763 3.508986 28 C 13.214215 11.682646 11.180503 5.072720 2.596002 29 C 12.182207 10.795961 10.189919 4.225590 3.509295 30 C 10.854243 9.421499 8.848576 2.839419 4.832774 31 C 14.575611 13.091303 12.553168 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566369 16.170896 33 H 2.152953 3.226296 2.128883 7.333702 14.511335 34 H 5.897096 4.202791 4.476225 4.100129 11.196749 35 H 7.409093 6.856491 6.551595 5.490679 10.939690 36 H 6.017326 4.869780 4.028285 2.569640 9.721750 37 H 10.054442 8.029105 8.069651 3.351579 7.731195 38 H 11.850262 9.949171 9.792958 4.098175 5.634813 39 H 13.955198 12.178197 11.885008 5.846534 3.488493 40 H 12.501465 11.272621 10.566451 4.859360 3.489096 41 H 10.075238 8.793131 8.119329 2.464868 5.650918 42 H 3.931895 3.305288 2.070069 4.944814 12.131376 43 H 4.146459 2.795827 2.086341 5.124132 12.450979 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633017 4.123481 2.682264 1.560292 0.000000 16 C 5.030242 5.058318 3.891179 2.586488 1.481837 17 C 5.725684 5.740972 4.981283 3.820165 2.454485 18 C 6.271936 5.857484 5.295032 4.365229 2.817961 19 C 5.713439 4.910287 4.480469 3.866198 2.422313 20 C 4.787941 3.853593 3.152907 2.665627 1.472106 21 C 5.473352 4.790331 2.596709 1.470019 1.577046 22 C 6.611666 6.176020 3.880865 2.616200 2.672097 23 C 8.507389 8.406297 6.081961 4.784122 4.869901 24 C 8.798355 8.378459 6.035650 4.829424 4.724496 25 C 10.197685 9.648478 7.314642 6.184703 5.966091 26 C 11.283479 10.872624 8.496813 7.330637 7.183726 27 C 12.575695 12.064517 9.701490 8.582107 8.362379 28 C 12.883265 12.165421 9.875672 8.846305 8.508247 29 C 11.955082 11.094500 8.888453 7.933237 7.519093 30 C 10.589733 9.789800 7.559255 6.561993 6.185617 31 C 14.282480 13.504302 11.238011 10.244411 9.870481 32 H 1.080344 3.137247 4.463871 4.874702 5.396131 33 H 3.152567 1.080367 2.872638 4.071175 4.444121 34 H 5.140156 5.498979 4.171110 2.766753 2.224460 35 H 7.335205 6.905256 6.325663 5.357362 3.799884 36 H 5.941486 4.880472 2.758627 2.181823 2.210454 37 H 9.280176 9.329311 7.023676 5.723078 5.842969 38 H 11.212143 10.988975 8.597676 7.384314 7.353543 39 H 13.429306 13.006037 10.618758 9.477087 9.300821 40 H 12.384488 11.373767 9.273059 8.416214 7.922933 41 H 9.912768 8.976143 6.844111 5.936559 5.481753 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636026 2.650331 22 C 3.089254 4.138365 4.658956 4.589429 3.875579 23 C 4.716441 5.575388 6.319404 6.622358 6.135454 24 C 4.823234 5.569153 6.005646 6.185528 5.771768 25 C 6.079800 6.651003 6.899492 7.103568 6.838605 26 C 7.148164 7.703300 8.065761 8.383504 8.141307 27 C 8.356148 8.808217 9.037615 9.355358 9.204783 28 C 8.637568 8.994318 8.998004 9.221582 9.153044 29 C 7.788361 8.122680 7.979147 8.084450 8.025675 30 C 6.477138 6.911345 6.863689 6.943145 6.785728 31 C 10.003799 10.288798 10.209232 10.437042 10.436848 32 H 5.549831 6.165069 6.837419 6.435420 5.622493 33 H 5.552817 6.155682 6.029549 4.912433 3.901316 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727366 37 H 5.537899 6.339845 7.173457 7.582872 7.140238 38 H 7.195906 7.822301 8.368365 8.753543 8.450813 39 H 9.216443 9.667434 9.968985 10.346933 10.199020 40 H 8.287966 8.536750 8.212725 8.232623 8.247316 41 H 5.932963 6.345854 6.148273 6.087790 5.927029 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020650 2.507198 1.401372 27 C 7.285088 5.974883 4.404463 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488823 5.518158 4.955100 3.765076 2.422232 30 C 5.126975 4.131837 3.774130 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299057 7.326566 9.052295 9.464433 10.893420 33 H 5.004854 6.456657 8.791251 8.601190 9.775382 34 H 2.959507 3.056491 4.259520 4.668591 6.013101 35 H 4.878542 5.282703 6.697710 6.297073 7.005702 36 H 1.085497 2.132420 4.487383 3.914008 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296668 4.842528 2.719411 2.734980 2.162686 39 H 8.230253 6.869660 5.065785 4.654203 3.406304 40 H 6.950408 6.155816 5.898603 4.635086 3.406622 41 H 4.470062 3.733622 4.042128 2.677024 2.147235 42 H 2.751390 4.143560 6.477289 6.201090 7.347408 43 H 3.086802 4.116132 6.092355 6.138935 7.417110 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916726 13.236442 13.617330 12.743342 11.368028 33 H 11.057325 12.179721 12.161524 11.017347 9.768112 34 H 6.935263 8.214564 8.668391 7.962429 6.634556 35 H 8.117013 8.972724 8.855280 7.858270 6.870010 36 H 6.270237 7.334698 7.315591 6.227781 4.936420 37 H 2.909424 4.244467 5.282998 5.313732 4.315799 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611539 9.726693 9.747606 8.659253 7.390382 43 H 8.515260 9.731399 9.979211 9.069478 7.753388 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451981 4.168720 0.000000 34 H 10.064663 5.530134 6.128877 0.000000 35 H 9.980301 7.868248 7.020500 4.186041 0.000000 36 H 8.634861 6.864897 4.859382 3.970498 5.126500 37 H 6.625223 9.746621 9.768511 4.953101 7.493753 38 H 4.586469 11.771443 11.271222 6.822195 8.481034 39 H 2.674091 14.050142 13.159948 8.994129 9.885242 40 H 2.674128 13.217760 11.199139 8.582362 8.028704 41 H 4.600057 10.739621 8.883758 6.241485 6.196372 42 H 11.056248 5.194191 2.568072 4.799454 6.245795 43 H 11.341541 4.809060 3.515610 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621975 2.243492 0.000000 39 H 8.335023 4.695116 2.459677 0.000000 40 H 6.548308 6.336491 4.959114 4.301788 0.000000 41 H 4.130443 4.790726 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843359 10.695924 8.924248 43 H 3.240737 6.969158 8.548107 10.602375 9.506706 41 42 43 41 H 0.000000 42 H 6.570556 0.000000 43 H 7.122670 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2473063545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000086 -0.000061 0.000041 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2470 1674. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000151 -0.000001061 2 9 0.000000134 0.000001567 0.000000080 3 9 0.000000124 0.000001312 0.000001003 4 8 -0.000000006 0.000000852 -0.000000913 5 1 -0.000000017 0.000001347 -0.000000949 6 7 0.000000189 0.000002656 0.000000034 7 7 0.000000052 0.000001961 -0.000000623 8 7 0.000000097 0.000001658 -0.000000180 9 7 -0.000000040 -0.000000713 0.000000001 10 7 -0.000000192 -0.000003825 0.000000795 11 6 0.000000126 0.000002583 -0.000000516 12 6 0.000000128 0.000002034 0.000000209 13 6 0.000000087 0.000000982 -0.000000122 14 6 -0.000000005 0.000000741 -0.000000261 15 6 0.000000096 0.000001005 0.000000185 16 6 0.000000061 0.000001111 -0.000000078 17 6 0.000000073 0.000001307 0.000000277 18 6 0.000000148 0.000001308 0.000000962 19 6 0.000000279 0.000001248 0.000001207 20 6 0.000000124 0.000001147 0.000000786 21 6 0.000000037 0.000000269 0.000000048 22 6 -0.000000039 -0.000000256 -0.000000342 23 6 -0.000000141 -0.000000831 -0.000000989 24 6 -0.000000110 -0.000001121 -0.000000395 25 6 -0.000000100 -0.000001700 -0.000000167 26 6 -0.000000183 -0.000002093 -0.000000528 27 6 -0.000000180 -0.000002663 -0.000000290 28 6 -0.000000159 -0.000002807 0.000000332 29 6 -0.000000097 -0.000002394 0.000000697 30 6 -0.000000077 -0.000001809 0.000000485 31 6 -0.000000143 -0.000003416 0.000000503 32 1 0.000000105 0.000002930 -0.000000820 33 1 0.000000176 0.000001895 0.000000679 34 1 0.000000016 0.000001064 -0.000000562 35 1 0.000000163 0.000001193 0.000001244 36 1 0.000000026 0.000000049 0.000000411 37 1 -0.000000188 -0.000001051 -0.000001361 38 1 -0.000000202 -0.000002019 -0.000001030 39 1 -0.000000218 -0.000002983 -0.000000608 40 1 -0.000000076 -0.000002500 0.000001183 41 1 -0.000000055 -0.000001513 0.000000764 42 1 0.000000085 0.000000850 0.000000349 43 1 -0.000000002 0.000000775 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000023 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 73 74 76 85 106 108 113 114 172 DE= 5.68D-11 DEPred=-3.34D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00008 0.00195 0.00270 0.00309 0.00742 Eigenvalues --- 0.00966 0.01283 0.01535 0.01617 0.01741 Eigenvalues --- 0.01803 0.01863 0.01942 0.01994 0.02059 Eigenvalues --- 0.02093 0.02120 0.02144 0.02162 0.02174 Eigenvalues --- 0.02196 0.02206 0.02236 0.02283 0.02358 Eigenvalues --- 0.02517 0.02537 0.02599 0.02731 0.02795 Eigenvalues --- 0.02986 0.03432 0.04238 0.05307 0.05580 Eigenvalues --- 0.05773 0.05920 0.06634 0.06813 0.07573 Eigenvalues --- 0.07842 0.08106 0.09147 0.10463 0.12298 Eigenvalues --- 0.12863 0.13672 0.14486 0.14740 0.15659 Eigenvalues --- 0.15930 0.15949 0.16006 0.16009 0.16047 Eigenvalues --- 0.16096 0.17465 0.18611 0.19705 0.20668 Eigenvalues --- 0.21698 0.21969 0.22604 0.23059 0.23475 Eigenvalues --- 0.23930 0.24181 0.24521 0.24788 0.24943 Eigenvalues --- 0.25874 0.26573 0.27298 0.28723 0.28818 Eigenvalues --- 0.29785 0.30516 0.31258 0.31989 0.32681 Eigenvalues --- 0.33107 0.34258 0.34355 0.34498 0.34911 Eigenvalues --- 0.34985 0.35289 0.35348 0.35427 0.35483 Eigenvalues --- 0.35493 0.35516 0.35716 0.35865 0.35957 Eigenvalues --- 0.36196 0.37485 0.39383 0.40010 0.41932 Eigenvalues --- 0.42647 0.44532 0.45387 0.45824 0.45949 Eigenvalues --- 0.47146 0.47611 0.48225 0.49873 0.50607 Eigenvalues --- 0.51093 0.51371 0.52042 0.52345 0.54027 Eigenvalues --- 0.55028 0.55980 0.57094 0.59525 0.61853 Eigenvalues --- 0.64210 0.69108 1.30184 Eigenvalue 1 is 8.13D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50353 0.50254 0.47864 0.47765 0.06352 D90 D83 D4 D99 D25 1 0.06253 0.05961 -0.05026 -0.04849 0.03876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.27843783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54394 0.45606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 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-0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.725656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636788 5.304925 7.292591 2 9 0 -1.112306 7.929028 3.839560 3 9 0 3.889950 9.619455 3.879541 4 8 0 3.111858 5.625454 4.902890 5 1 0 3.255939 5.387751 3.965286 6 7 0 5.261697 7.451480 0.951939 7 7 0 4.353224 6.048862 2.459981 8 7 0 4.952822 7.085642 3.083789 9 7 0 2.052629 7.543063 8.479017 10 7 0 -0.385668 9.409270 15.450046 11 6 0 4.561694 6.314290 1.182968 12 6 0 5.485945 7.911054 2.171178 13 6 0 4.938223 7.172746 4.536000 14 6 0 3.537389 6.927698 5.062588 15 6 0 2.418964 8.007006 4.925723 16 6 0 1.062354 7.513015 4.591921 17 6 0 0.117077 8.365635 4.152938 18 6 0 0.347564 9.796759 4.257149 19 6 0 1.635747 10.182292 4.203015 20 6 0 2.660532 9.346066 4.363884 21 6 0 3.072400 7.578961 6.295713 22 6 0 2.291714 6.919484 7.363182 23 6 0 1.000675 5.525895 8.868879 24 6 0 1.320320 6.766171 9.349994 25 6 0 0.952467 7.318226 10.667605 26 6 0 0.309131 6.531079 11.632157 27 6 0 -0.038376 7.064056 12.863090 28 6 0 0.260192 8.402479 13.146036 29 6 0 0.906504 9.198331 12.194137 30 6 0 1.248314 8.654689 10.964913 31 6 0 -0.097584 8.960145 14.422295 32 1 0 4.195797 5.665601 0.400367 33 1 0 6.012073 8.815946 2.438672 34 1 0 0.832063 6.462214 4.716965 35 1 0 -0.482241 10.433427 4.558841 36 1 0 3.700052 8.372142 6.689695 37 1 0 0.432972 4.739048 9.343479 38 1 0 0.080817 5.490766 11.427752 39 1 0 -0.535673 6.451495 13.606503 40 1 0 1.135655 10.233665 12.420239 41 1 0 1.748402 9.261539 10.219674 42 1 0 5.324492 8.148036 4.821133 43 1 0 5.582413 6.391116 4.947674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134867 0.000000 3 F 5.944815 5.280314 0.000000 4 O 2.826525 4.927544 4.195798 0.000000 5 H 3.701279 5.055240 4.279795 0.977938 0.000000 6 N 7.612590 7.013867 3.892642 4.854502 4.166810 7 N 5.593441 5.942245 3.870259 2.772736 1.976625 8 N 5.646331 6.169949 2.860617 2.971604 2.557203 9 N 2.567059 5.629418 5.370506 4.193790 5.144618 10 N 9.353078 11.726999 12.337005 11.738504 12.701718 11 C 6.848459 6.469863 4.318202 4.051461 3.210104 12 C 6.916414 6.805934 2.895572 4.280480 3.815601 13 C 4.689032 6.137255 2.741569 2.421638 2.518333 14 C 3.349416 4.911020 2.961326 1.379283 1.911733 15 C 3.676290 3.695362 2.420390 2.480407 2.912639 16 C 3.535429 2.338431 3.597204 2.803579 3.117889 17 C 4.640570 1.341720 3.985146 4.127922 4.330758 18 C 5.572484 2.407077 3.566865 5.045601 5.289913 19 C 5.773577 3.572267 2.345816 4.840816 5.066474 20 C 5.094722 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864874 3.266480 2.399522 3.204057 22 C 1.743763 5.002244 4.688279 2.898307 3.849887 23 C 1.714104 5.961023 7.070972 4.494005 5.399123 24 C 2.543285 6.134720 6.683568 4.928243 5.885723 25 C 3.989035 7.159509 7.746114 6.384387 7.345325 26 C 4.700847 8.043588 9.080935 7.345643 8.292875 27 C 6.077103 9.128285 10.132421 8.680918 9.635010 28 C 6.764073 9.419045 10.026171 9.153870 10.116781 29 C 6.302149 8.688249 8.843687 8.413758 9.367729 30 C 4.985758 7.541205 7.623091 7.028314 7.981117 31 C 8.197643 10.681158 11.290915 10.584883 11.548036 32 H 7.360799 6.717671 5.275525 4.631333 3.697186 33 H 7.418283 7.314772 2.687961 4.966171 4.656109 34 H 2.936111 2.588813 4.474386 2.435611 2.755842 35 H 6.185888 2.680740 4.498895 6.012698 6.307547 36 H 3.745446 5.610562 3.080392 3.329106 4.065247 37 H 2.444491 6.546525 8.100846 5.261272 6.108594 38 H 4.422120 8.059114 9.409095 7.195776 8.110513 39 H 6.774932 9.894887 11.146116 9.473105 10.414458 40 H 7.129965 9.164755 8.994827 9.036124 9.973200 41 H 4.922913 7.117941 6.701613 6.583945 7.509745 42 H 5.271673 6.514892 2.260438 3.356464 3.553950 43 H 4.716609 6.957899 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614693 6.142381 0.000000 10 N 15.681862 14.229941 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414436 12 C 1.322135 2.198687 1.341038 7.191099 14.596192 13 C 3.609407 2.432116 1.454894 4.900120 12.347562 14 C 4.488321 2.865572 2.438041 3.775602 11.377516 15 C 4.917388 3.695345 3.265283 3.602130 10.981516 16 C 5.557674 4.185539 4.194384 4.011367 11.117169 17 C 6.127740 5.116491 5.115261 4.810192 11.356345 18 C 6.369729 5.772508 5.471319 5.080410 11.223579 19 C 5.583399 5.244815 4.673853 5.042174 11.453358 20 C 4.690084 4.166726 3.464499 4.533727 11.497231 21 C 5.776261 4.323719 3.754439 2.409987 9.955405 22 C 7.085750 5.389729 5.042054 1.300424 8.874953 23 C 9.194680 7.251693 7.177712 2.308152 7.766229 24 C 9.302227 7.562097 7.249997 1.377838 6.863454 25 C 10.629271 8.974493 8.577366 2.459843 5.388396 26 C 11.808561 10.035737 9.744024 3.742484 4.831460 27 C 13.042867 11.337612 10.979402 4.880762 3.508986 28 C 13.214215 11.682645 11.180504 5.072721 2.596002 29 C 12.182209 10.795963 10.189926 4.225592 3.509295 30 C 10.854244 9.421500 8.848583 2.839422 4.832774 31 C 14.575611 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170892 33 H 2.152953 3.226296 2.128883 7.333703 14.511340 34 H 5.897095 4.202786 4.476225 4.100128 11.196742 35 H 7.409088 6.856482 6.551593 5.490679 10.939679 36 H 6.017325 4.869778 4.028285 2.569640 9.721754 37 H 10.054443 8.029106 8.069652 3.351579 7.731191 38 H 11.850257 9.949163 9.792946 4.098171 5.634814 39 H 13.955195 12.178193 11.885001 5.846532 3.488493 40 H 12.501467 11.272624 10.566462 4.859364 3.489095 41 H 10.075240 8.793135 8.119341 2.464873 5.650918 42 H 3.931895 3.305288 2.070069 4.944815 12.131382 43 H 4.146460 2.795829 2.086341 5.124134 12.450987 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633012 4.123481 2.682265 1.560292 0.000000 16 C 5.030237 5.058319 3.891179 2.586488 1.481837 17 C 5.725676 5.740973 4.981283 3.820165 2.454485 18 C 6.271927 5.857484 5.295031 4.365229 2.817961 19 C 5.713431 4.910286 4.480468 3.866198 2.422313 20 C 4.787934 3.853593 3.152907 2.665627 1.472106 21 C 5.473350 4.790331 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880865 2.616200 2.672097 23 C 8.507389 8.406297 6.081961 4.784122 4.869902 24 C 8.798353 8.378459 6.035650 4.829424 4.724496 25 C 10.197684 9.648479 7.314643 6.184703 5.966091 26 C 11.283477 10.872620 8.496804 7.330634 7.183733 27 C 12.575693 12.064514 9.701484 8.582105 8.362384 28 C 12.883263 12.165423 9.875675 8.846306 8.508246 29 C 11.955081 11.094506 8.888466 7.933241 7.519084 30 C 10.589732 9.789805 7.559267 6.561997 6.185607 31 C 14.282479 13.504305 11.238015 10.244412 9.870479 32 H 1.080343 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071176 4.444124 34 H 5.140152 5.498981 4.171110 2.766753 2.224460 35 H 7.335196 6.905256 6.325663 5.357362 3.799883 36 H 5.941484 4.880472 2.758627 2.181824 2.210454 37 H 9.280177 9.329312 7.023677 5.723079 5.842969 38 H 11.212139 10.988966 8.597657 7.384307 7.353556 39 H 13.429304 13.006032 10.618747 9.477082 9.300830 40 H 12.384487 11.373776 9.273079 8.416221 7.922920 41 H 9.912767 8.976153 6.844134 5.936567 5.481735 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636026 2.650331 22 C 3.089254 4.138365 4.658956 4.589430 3.875579 23 C 4.716442 5.575390 6.319406 6.622359 6.135455 24 C 4.823234 5.569153 6.005646 6.185529 5.771768 25 C 6.079799 6.651002 6.899491 7.103567 6.838604 26 C 7.148179 7.703324 8.065785 8.383521 8.141316 27 C 8.356160 8.808235 9.037634 9.355371 9.204790 28 C 8.637564 8.994312 8.997998 9.221579 9.153042 29 C 7.788342 8.122650 7.979117 8.084429 8.025664 30 C 6.477116 6.911314 6.863656 6.943122 6.785716 31 C 10.003794 10.288790 10.209225 10.437038 10.436846 32 H 5.549823 6.165058 6.837407 6.435409 5.622485 33 H 5.552821 6.155686 6.029553 4.912437 3.901320 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727365 37 H 5.537899 6.339846 7.173458 7.582872 7.140238 38 H 7.195937 7.822347 8.368410 8.753574 8.450828 39 H 9.216464 9.667466 9.969018 10.346956 10.199033 40 H 8.287936 8.536703 8.212674 8.232588 8.247298 41 H 5.932925 6.345798 6.148212 6.087747 5.927006 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100110 4.722885 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207411 4.267472 2.792395 29 C 6.488826 5.518159 4.955098 3.765076 2.422232 30 C 5.126979 4.131839 3.774127 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230390 32 H 6.299054 7.326564 9.052294 9.464431 10.893418 33 H 5.004855 6.456658 8.791252 8.601191 9.775383 34 H 2.959507 3.056491 4.259520 4.668591 6.013100 35 H 4.878542 5.282703 6.697712 6.297074 7.005702 36 H 1.085497 2.132420 4.487383 3.914008 4.948104 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296662 4.842524 2.719413 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950414 6.155819 5.898600 4.635086 3.406621 41 H 4.470068 3.733626 4.042125 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201090 7.347409 43 H 3.086803 4.116133 6.092355 6.138935 7.417112 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236441 13.617327 12.743337 11.368023 33 H 11.057320 12.179718 12.161527 11.017356 9.768121 34 H 6.935278 8.214574 8.668385 7.962410 6.634536 35 H 8.117043 8.972749 8.855274 7.858232 6.869970 36 H 6.270231 7.334694 7.315593 6.227791 4.936431 37 H 2.909426 4.244466 5.282994 5.313727 4.315794 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611529 9.726686 9.747609 8.659268 7.390396 43 H 8.515246 9.731389 9.979217 9.069499 7.753409 31 32 33 34 35 31 C 0.000000 32 H 15.030023 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064657 5.530129 6.128881 0.000000 35 H 9.980292 7.868235 7.020504 4.186041 0.000000 36 H 8.634865 6.864895 4.859382 3.970497 5.126501 37 H 6.625218 9.746621 9.768513 4.953101 7.493753 38 H 4.586469 11.771443 11.271211 6.822224 8.481089 39 H 2.674091 14.050142 13.159942 8.994148 9.885283 40 H 2.674128 13.217754 11.199154 8.582333 8.028640 41 H 4.600057 10.739614 8.883774 6.241450 6.196299 42 H 11.056253 5.194190 2.568072 4.799454 6.245796 43 H 11.341548 4.809062 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621962 2.243499 0.000000 39 H 8.335016 4.695117 2.459678 0.000000 40 H 6.548323 6.336485 4.959114 4.301788 0.000000 41 H 4.130462 4.790720 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843338 10.695911 8.924271 43 H 3.240739 6.969160 8.548077 10.602356 9.506738 41 42 43 41 H 0.000000 42 H 6.570582 0.000000 43 H 7.122707 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475467053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000029 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2505 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2185 183. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000117 -0.000000158 -0.000001066 2 9 0.000000119 0.000001550 0.000000062 3 9 0.000000244 0.000001352 0.000000957 4 8 -0.000000022 0.000000915 -0.000000841 5 1 0.000000009 0.000001313 -0.000001011 6 7 0.000000161 0.000002616 0.000000008 7 7 0.000000075 0.000001994 -0.000000652 8 7 0.000000112 0.000001637 -0.000000139 9 7 -0.000000017 -0.000000712 -0.000000055 10 7 -0.000000158 -0.000003861 0.000000734 11 6 0.000000113 0.000002548 -0.000000529 12 6 0.000000142 0.000002050 0.000000261 13 6 0.000000035 0.000000986 -0.000000137 14 6 0.000000022 0.000000817 -0.000000258 15 6 0.000000087 0.000000830 0.000000199 16 6 0.000000059 0.000001125 -0.000000073 17 6 0.000000105 0.000001407 0.000000305 18 6 0.000000177 0.000001280 0.000000978 19 6 0.000000066 0.000001297 0.000001174 20 6 0.000000129 0.000001140 0.000000888 21 6 0.000000008 0.000000237 0.000000018 22 6 -0.000000069 -0.000000190 -0.000000263 23 6 -0.000000129 -0.000000912 -0.000001003 24 6 -0.000000109 -0.000001075 -0.000000433 25 6 -0.000000139 -0.000001674 -0.000000151 26 6 -0.000000193 -0.000002130 -0.000000514 27 6 -0.000000203 -0.000002670 -0.000000328 28 6 -0.000000147 -0.000002812 0.000000320 29 6 -0.000000083 -0.000002396 0.000000704 30 6 -0.000000059 -0.000001825 0.000000454 31 6 -0.000000187 -0.000003350 0.000000633 32 1 0.000000114 0.000002923 -0.000000836 33 1 0.000000182 0.000001923 0.000000675 34 1 0.000000021 0.000001062 -0.000000554 35 1 0.000000207 0.000001177 0.000001223 36 1 0.000000048 0.000000032 0.000000407 37 1 -0.000000179 -0.000001052 -0.000001365 38 1 -0.000000218 -0.000001994 -0.000001034 39 1 -0.000000249 -0.000002986 -0.000000604 40 1 -0.000000039 -0.000002502 0.000001198 41 1 -0.000000011 -0.000001518 0.000000754 42 1 0.000000082 0.000000837 0.000000355 43 1 0.000000009 0.000000771 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 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 74 76 85 106 108 113 114 173 DE= -3.23D-11 DEPred=-1.73D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00029 0.00178 0.00263 0.00314 0.00703 Eigenvalues --- 0.00970 0.01284 0.01547 0.01618 0.01731 Eigenvalues --- 0.01787 0.01859 0.01942 0.01990 0.02057 Eigenvalues --- 0.02093 0.02116 0.02144 0.02152 0.02174 Eigenvalues --- 0.02193 0.02206 0.02234 0.02283 0.02359 Eigenvalues --- 0.02513 0.02540 0.02598 0.02721 0.02774 Eigenvalues --- 0.03024 0.03434 0.04201 0.05298 0.05575 Eigenvalues --- 0.05749 0.05929 0.06632 0.06812 0.07570 Eigenvalues --- 0.07864 0.08139 0.09137 0.10383 0.12109 Eigenvalues --- 0.12876 0.13632 0.14461 0.14744 0.15776 Eigenvalues --- 0.15946 0.15970 0.16001 0.16016 0.16028 Eigenvalues --- 0.16094 0.17492 0.18594 0.19708 0.20655 Eigenvalues --- 0.21624 0.21997 0.22622 0.23099 0.23325 Eigenvalues --- 0.23930 0.24182 0.24487 0.24791 0.24921 Eigenvalues --- 0.25879 0.26676 0.26973 0.27375 0.28868 Eigenvalues --- 0.29774 0.30531 0.31002 0.31919 0.32651 Eigenvalues --- 0.33130 0.34078 0.34387 0.34465 0.34907 Eigenvalues --- 0.34961 0.35292 0.35321 0.35424 0.35469 Eigenvalues --- 0.35479 0.35489 0.35658 0.35825 0.35950 Eigenvalues --- 0.36188 0.36949 0.39349 0.40001 0.42018 Eigenvalues --- 0.42546 0.44691 0.45394 0.45799 0.45935 Eigenvalues --- 0.47070 0.47641 0.47982 0.49805 0.50615 Eigenvalues --- 0.51298 0.51411 0.52000 0.52357 0.54026 Eigenvalues --- 0.54999 0.56040 0.56899 0.59499 0.61429 Eigenvalues --- 0.64316 0.68589 1.30282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.44199183D-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: 0.61192 0.38808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 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D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000010 0.000004 NO Predicted change in Energy=-3.670162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636796 5.304922 7.292593 2 9 0 -1.112308 7.929019 3.839564 3 9 0 3.889945 9.619457 3.879539 4 8 0 3.111863 5.625454 4.902890 5 1 0 3.255943 5.387751 3.965287 6 7 0 5.261695 7.451483 0.951937 7 7 0 4.353226 6.048864 2.459981 8 7 0 4.952822 7.085645 3.083787 9 7 0 2.052630 7.543062 8.479017 10 7 0 -0.385669 9.409273 15.450044 11 6 0 4.561694 6.314291 1.182967 12 6 0 5.485943 7.911058 2.171176 13 6 0 4.938224 7.172750 4.535998 14 6 0 3.537391 6.927699 5.062588 15 6 0 2.418964 8.007005 4.925724 16 6 0 1.062354 7.513011 4.591923 17 6 0 0.117074 8.365629 4.152941 18 6 0 0.347559 9.796753 4.257152 19 6 0 1.635741 10.182289 4.203017 20 6 0 2.660528 9.346065 4.363885 21 6 0 3.072401 7.578961 6.295713 22 6 0 2.291717 6.919483 7.363182 23 6 0 1.000681 5.525892 8.868881 24 6 0 1.320323 6.766170 9.349994 25 6 0 0.952467 7.318226 10.667605 26 6 0 0.309113 6.531085 11.632150 27 6 0 -0.038394 7.064063 12.863082 28 6 0 0.260191 8.402481 13.146035 29 6 0 0.906520 9.198327 12.194142 30 6 0 1.248331 8.654684 10.964919 31 6 0 -0.097585 8.960147 14.422293 32 1 0 4.195799 5.665601 0.400367 33 1 0 6.012068 8.815952 2.438669 34 1 0 0.832065 6.462209 4.716968 35 1 0 -0.482248 10.433420 4.558845 36 1 0 3.700052 8.372144 6.689694 37 1 0 0.432981 4.739043 9.343482 38 1 0 0.080784 5.490776 11.427740 39 1 0 -0.535705 6.451506 13.606490 40 1 0 1.135685 10.233657 12.420249 41 1 0 1.748432 9.261529 10.219685 42 1 0 5.324490 8.148041 4.821131 43 1 0 5.582416 6.391122 4.947672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134867 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826525 4.927544 4.195798 0.000000 5 H 3.701279 5.055241 4.279795 0.977938 0.000000 6 N 7.612591 7.013868 3.892642 4.854502 4.166810 7 N 5.593441 5.942246 3.870260 2.772736 1.976625 8 N 5.646331 6.169950 2.860617 2.971604 2.557203 9 N 2.567059 5.629415 5.370506 4.193791 5.144618 10 N 9.353078 11.726995 12.337003 11.738504 12.701718 11 C 6.848459 6.469865 4.318202 4.051461 3.210104 12 C 6.916414 6.805935 2.895573 4.280480 3.815601 13 C 4.689032 6.137255 2.741570 2.421638 2.518333 14 C 3.349417 4.911020 2.961327 1.379283 1.911733 15 C 3.676290 3.695362 2.420390 2.480407 2.912639 16 C 3.535429 2.338431 3.597204 2.803580 3.117890 17 C 4.640570 1.341720 3.985146 4.127922 4.330758 18 C 5.572484 2.407077 3.566865 5.045601 5.289914 19 C 5.773577 3.572267 2.345816 4.840816 5.066474 20 C 5.094722 4.064138 1.349371 3.786446 4.022642 21 C 2.868098 4.864874 3.266481 2.399522 3.204057 22 C 1.743763 5.002243 4.688279 2.898308 3.849887 23 C 1.714104 5.961021 7.070972 4.494005 5.399123 24 C 2.543285 6.134716 6.683568 4.928244 5.885724 25 C 3.989035 7.159504 7.746113 6.384387 7.345325 26 C 4.700847 8.043571 9.080934 7.345645 8.292877 27 C 6.077103 9.128270 10.132419 8.680920 9.635011 28 C 6.764074 9.419040 10.026170 9.153871 10.116782 29 C 6.302149 8.688255 8.843686 8.413757 9.367729 30 C 4.985759 7.541212 7.623091 7.028313 7.981116 31 C 8.197644 10.681153 11.290914 10.584884 11.548036 32 H 7.360800 6.717674 5.275526 4.631333 3.697186 33 H 7.418283 7.314772 2.687961 4.966171 4.656109 34 H 2.936111 2.588813 4.474386 2.435611 2.755842 35 H 6.185888 2.680740 4.498895 6.012698 6.307548 36 H 3.745446 5.610562 3.080393 3.329106 4.065247 37 H 2.444491 6.546523 8.100846 5.261272 6.108594 38 H 4.422121 8.059088 9.409093 7.195779 8.110515 39 H 6.774932 9.894865 11.146114 9.473107 10.414460 40 H 7.129965 9.164768 8.994827 9.036122 9.973199 41 H 4.922913 7.117960 6.701614 6.583942 7.509743 42 H 5.271673 6.514892 2.260438 3.356464 3.553949 43 H 4.716609 6.957899 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142382 0.000000 10 N 15.681861 14.229941 13.668323 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414435 12 C 1.322135 2.198687 1.341038 7.191100 14.596192 13 C 3.609407 2.432116 1.454894 4.900121 12.347562 14 C 4.488321 2.865572 2.438041 3.775603 11.377515 15 C 4.917388 3.695345 3.265283 3.602129 10.981514 16 C 5.557674 4.185539 4.194384 4.011365 11.117166 17 C 6.127741 5.116492 5.115262 4.810189 11.356341 18 C 6.369731 5.772509 5.471320 5.080407 11.223574 19 C 5.583400 5.244816 4.673853 5.042171 11.453353 20 C 4.690085 4.166727 3.464500 4.533726 11.497228 21 C 5.776262 4.323720 3.754439 2.409987 9.955404 22 C 7.085750 5.389729 5.042054 1.300424 8.874953 23 C 9.194680 7.251693 7.177713 2.308152 7.766230 24 C 9.302227 7.562097 7.249998 1.377838 6.863455 25 C 10.629271 8.974493 8.577367 2.459842 5.388396 26 C 11.808562 10.035739 9.744027 3.742485 4.831460 27 C 13.042868 11.337613 10.979404 4.880763 3.508986 28 C 13.214214 11.682645 11.180504 5.072721 2.596002 29 C 12.182207 10.795962 10.189924 4.225591 3.509295 30 C 10.854243 9.421499 8.848581 2.839421 4.832774 31 C 14.575611 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170892 33 H 2.152953 3.226296 2.128883 7.333703 14.511339 34 H 5.897096 4.202786 4.476225 4.100127 11.196741 35 H 7.409090 6.856484 6.551593 5.490675 10.939672 36 H 6.017325 4.869778 4.028285 2.569640 9.721753 37 H 10.054443 8.029106 8.069652 3.351579 7.731192 38 H 11.850259 9.949167 9.792952 4.098173 5.634814 39 H 13.955196 12.178195 11.885005 5.846533 3.488493 40 H 12.501465 11.272622 10.566458 4.859362 3.489095 41 H 10.075239 8.793132 8.119337 2.464871 5.650918 42 H 3.931895 3.305288 2.070069 4.944815 12.131382 43 H 4.146460 2.795829 2.086341 5.124135 12.450988 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633012 4.123481 2.682264 1.560292 0.000000 16 C 5.030238 5.058319 3.891179 2.586488 1.481837 17 C 5.725677 5.740973 4.981283 3.820165 2.454485 18 C 6.271929 5.857485 5.295031 4.365229 2.817961 19 C 5.713432 4.910287 4.480469 3.866198 2.422313 20 C 4.787935 3.853594 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880865 2.616200 2.672097 23 C 8.507389 8.406298 6.081962 4.784122 4.869901 24 C 8.798353 8.378460 6.035651 4.829424 4.724495 25 C 10.197684 9.648479 7.314644 6.184703 5.966089 26 C 11.283477 10.872622 8.496809 7.330636 7.183729 27 C 12.575693 12.064516 9.701488 8.582106 8.362380 28 C 12.883263 12.165422 9.875676 8.846306 8.508244 29 C 11.955080 11.094504 8.888462 7.933240 7.519085 30 C 10.589731 9.789803 7.559264 6.561996 6.185608 31 C 14.282478 13.504304 11.238015 10.244412 9.870477 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071176 4.444124 34 H 5.140153 5.498981 4.171110 2.766753 2.224460 35 H 7.335198 6.905257 6.325663 5.357362 3.799883 36 H 5.941484 4.880473 2.758627 2.181824 2.210454 37 H 9.280177 9.329312 7.023677 5.723079 5.842969 38 H 11.212141 10.988971 8.597666 7.384310 7.353550 39 H 13.429305 13.006034 10.618753 9.477084 9.300825 40 H 12.384486 11.373773 9.273073 8.416218 7.922922 41 H 9.912766 8.976149 6.844127 5.936563 5.481739 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636026 2.650331 22 C 3.089254 4.138364 4.658955 4.589429 3.875578 23 C 4.716441 5.575388 6.319404 6.622358 6.135454 24 C 4.823232 5.569150 6.005643 6.185526 5.771767 25 C 6.079796 6.650998 6.899486 7.103563 6.838602 26 C 7.148171 7.703310 8.065771 8.383510 8.141310 27 C 8.356152 8.808223 9.037621 9.355361 9.204785 28 C 8.637561 8.994308 8.997993 9.221574 9.153039 29 C 7.788345 8.122655 7.979120 8.084431 8.025665 30 C 6.477120 6.911319 6.863662 6.943125 6.785718 31 C 10.003791 10.288786 10.209219 10.437033 10.436843 32 H 5.549824 6.165060 6.837409 6.435411 5.622486 33 H 5.552821 6.155686 6.029554 4.912437 3.901320 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727366 37 H 5.537899 6.339845 7.173457 7.582871 7.140238 38 H 7.195923 7.822326 8.368389 8.753559 8.450821 39 H 9.216453 9.667449 9.969000 10.346943 10.199025 40 H 8.287942 8.536713 8.212684 8.232594 8.247301 41 H 5.932935 6.345813 6.148228 6.087758 5.927011 42 H 4.315276 5.254617 5.273156 4.257594 2.956524 43 H 4.670777 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488825 5.518159 4.955099 3.765076 2.422232 30 C 5.126977 4.131838 3.774128 2.485890 1.400732 31 C 8.831635 7.726844 6.621229 5.705454 4.230390 32 H 6.299054 7.326565 9.052294 9.464431 10.893418 33 H 5.004855 6.456659 8.791253 8.601192 9.775384 34 H 2.959507 3.056491 4.259520 4.668589 6.013098 35 H 4.878542 5.282702 6.697710 6.297070 7.005696 36 H 1.085497 2.132421 4.487383 3.914008 4.948104 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296665 4.842526 2.719412 2.734979 2.162686 39 H 8.230252 6.869658 5.065785 4.654203 3.406304 40 H 6.950412 6.155817 5.898601 4.635086 3.406621 41 H 4.470065 3.733624 4.042126 2.677024 2.147235 42 H 2.751390 4.143560 6.477289 6.201091 7.347410 43 H 3.086803 4.116133 6.092355 6.138937 7.417114 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236441 13.617327 12.743337 11.368024 33 H 11.057323 12.179721 12.161527 11.017354 9.768119 34 H 6.935270 8.214567 8.668384 7.962413 6.634540 35 H 8.117026 8.972732 8.855267 7.858237 6.869977 36 H 6.270233 7.334696 7.315593 6.227788 4.936427 37 H 2.909425 4.244467 5.282996 5.313729 4.315796 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611534 9.726690 9.747610 8.659264 7.390392 43 H 8.515254 9.731396 9.979218 9.069494 7.753404 31 32 33 34 35 31 C 0.000000 32 H 15.030023 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064655 5.530129 6.128881 0.000000 35 H 9.980285 7.868238 7.020505 4.186041 0.000000 36 H 8.634864 6.864895 4.859383 3.970497 5.126500 37 H 6.625220 9.746621 9.768513 4.953100 7.493752 38 H 4.586469 11.771443 11.271216 6.822211 8.481064 39 H 2.674091 14.050141 13.159945 8.994138 9.885260 40 H 2.674128 13.217754 11.199149 8.582340 8.028654 41 H 4.600057 10.739615 8.883769 6.241460 6.196318 42 H 11.056253 5.194190 2.568072 4.799454 6.245795 43 H 11.341549 4.809062 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621967 2.243496 0.000000 39 H 8.335019 4.695116 2.459677 0.000000 40 H 6.548318 6.336487 4.959114 4.301788 0.000000 41 H 4.130455 4.790722 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843347 10.695917 8.924264 43 H 3.240738 6.969160 8.548090 10.602366 9.506729 41 42 43 41 H 0.000000 42 H 6.570573 0.000000 43 H 7.122696 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475796231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000014 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2630 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2058 704. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000000157 -0.000001087 2 9 0.000000099 0.000001550 0.000000057 3 9 0.000000117 0.000001318 0.000001010 4 8 -0.000000022 0.000000882 -0.000000885 5 1 -0.000000005 0.000001322 -0.000000977 6 7 0.000000171 0.000002632 0.000000039 7 7 0.000000057 0.000001970 -0.000000653 8 7 0.000000099 0.000001671 -0.000000163 9 7 -0.000000073 -0.000000733 0.000000011 10 7 -0.000000174 -0.000003854 0.000000748 11 6 0.000000111 0.000002537 -0.000000518 12 6 0.000000152 0.000002056 0.000000253 13 6 0.000000060 0.000000994 -0.000000116 14 6 0.000000025 0.000000773 -0.000000272 15 6 0.000000080 0.000000967 0.000000185 16 6 0.000000077 0.000001112 -0.000000054 17 6 0.000000081 0.000001313 0.000000308 18 6 0.000000168 0.000001313 0.000000945 19 6 0.000000279 0.000001234 0.000001200 20 6 0.000000138 0.000001183 0.000000793 21 6 0.000000018 0.000000260 0.000000023 22 6 -0.000000030 -0.000000232 -0.000000322 23 6 -0.000000139 -0.000000809 -0.000000972 24 6 -0.000000101 -0.000001100 -0.000000370 25 6 -0.000000118 -0.000001684 -0.000000162 26 6 -0.000000122 -0.000002090 -0.000000594 27 6 -0.000000189 -0.000002769 -0.000000316 28 6 -0.000000129 -0.000002841 0.000000248 29 6 -0.000000061 -0.000002328 0.000000610 30 6 -0.000000111 -0.000001893 0.000000435 31 6 -0.000000207 -0.000003302 0.000000746 32 1 0.000000109 0.000002928 -0.000000832 33 1 0.000000178 0.000001906 0.000000677 34 1 0.000000015 0.000001058 -0.000000559 35 1 0.000000158 0.000001209 0.000001245 36 1 0.000000039 0.000000041 0.000000410 37 1 -0.000000185 -0.000001053 -0.000001369 38 1 -0.000000192 -0.000002007 -0.000001012 39 1 -0.000000223 -0.000002993 -0.000000572 40 1 -0.000000081 -0.000002484 0.000001200 41 1 -0.000000057 -0.000001505 0.000000764 42 1 0.000000080 0.000000838 0.000000352 43 1 0.000000014 0.000000765 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003854 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000037 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 76 85 106 108 113 114 174 DE= -2.86D-11 DEPred=-3.67D-12 R= 7.81D+00 Trust test= 7.81D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00003 0.00206 0.00242 0.00308 0.00762 Eigenvalues --- 0.00970 0.01301 0.01540 0.01616 0.01750 Eigenvalues --- 0.01801 0.01868 0.01943 0.01997 0.02057 Eigenvalues --- 0.02092 0.02120 0.02144 0.02156 0.02174 Eigenvalues --- 0.02193 0.02206 0.02235 0.02285 0.02360 Eigenvalues --- 0.02535 0.02539 0.02606 0.02741 0.02862 Eigenvalues --- 0.02975 0.03392 0.04158 0.05371 0.05603 Eigenvalues --- 0.05781 0.05929 0.06649 0.06819 0.07575 Eigenvalues --- 0.07817 0.08208 0.09161 0.10460 0.12272 Eigenvalues --- 0.12838 0.13730 0.14496 0.14771 0.15731 Eigenvalues --- 0.15945 0.15957 0.16007 0.16013 0.16038 Eigenvalues --- 0.16101 0.17482 0.18602 0.19750 0.20701 Eigenvalues --- 0.21657 0.21977 0.22601 0.23057 0.23387 Eigenvalues --- 0.23948 0.24204 0.24515 0.24806 0.24956 Eigenvalues --- 0.25902 0.26529 0.27352 0.28101 0.28765 Eigenvalues --- 0.29796 0.30630 0.31227 0.31980 0.32800 Eigenvalues --- 0.33105 0.34327 0.34396 0.34635 0.34922 Eigenvalues --- 0.34993 0.35293 0.35384 0.35434 0.35483 Eigenvalues --- 0.35493 0.35531 0.35697 0.35843 0.35955 Eigenvalues --- 0.36194 0.37589 0.39643 0.40863 0.41985 Eigenvalues --- 0.42615 0.44907 0.45535 0.45806 0.45949 Eigenvalues --- 0.47085 0.47606 0.48222 0.49843 0.50715 Eigenvalues --- 0.51197 0.51483 0.52140 0.52531 0.54008 Eigenvalues --- 0.55097 0.56109 0.57604 0.59572 0.63438 Eigenvalues --- 0.64728 0.70887 1.30622 Eigenvalue 1 is 3.12D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.49513 0.49178 0.46595 0.46261 0.08803 D24 D23 D22 D21 D20 1 0.08776 0.08716 0.07197 0.07169 0.07109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.59892383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25775 0.74225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 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=-8.343076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636790 5.304924 7.292591 2 9 0 -1.112306 7.929025 3.839561 3 9 0 3.889949 9.619456 3.879541 4 8 0 3.111859 5.625454 4.902890 5 1 0 3.255940 5.387751 3.965286 6 7 0 5.261697 7.451481 0.951938 7 7 0 4.353225 6.048863 2.459981 8 7 0 4.952822 7.085643 3.083788 9 7 0 2.052629 7.543062 8.479017 10 7 0 -0.385668 9.409271 15.450046 11 6 0 4.561694 6.314290 1.182967 12 6 0 5.485945 7.911055 2.171178 13 6 0 4.938224 7.172747 4.535999 14 6 0 3.537390 6.927699 5.062588 15 6 0 2.418964 8.007006 4.925723 16 6 0 1.062354 7.513014 4.591921 17 6 0 0.117076 8.365633 4.152939 18 6 0 0.347563 9.796757 4.257150 19 6 0 1.635745 10.182291 4.203016 20 6 0 2.660531 9.346065 4.363885 21 6 0 3.072400 7.578961 6.295713 22 6 0 2.291715 6.919483 7.363182 23 6 0 1.000677 5.525894 8.868880 24 6 0 1.320321 6.766171 9.349994 25 6 0 0.952466 7.318226 10.667605 26 6 0 0.309126 6.531080 11.632155 27 6 0 -0.038381 7.064058 12.863088 28 6 0 0.260192 8.402480 13.146036 29 6 0 0.906508 9.198331 12.194138 30 6 0 1.248318 8.654688 10.964915 31 6 0 -0.097584 8.960146 14.422294 32 1 0 4.195798 5.665601 0.400366 33 1 0 6.012072 8.815948 2.438671 34 1 0 0.832064 6.462212 4.716966 35 1 0 -0.482243 10.433425 4.558843 36 1 0 3.700052 8.372142 6.689695 37 1 0 0.432974 4.739046 9.343480 38 1 0 0.080808 5.490769 11.427749 39 1 0 -0.535681 6.451498 13.606500 40 1 0 1.135663 10.233663 12.420241 41 1 0 1.748409 9.261536 10.219676 42 1 0 5.324491 8.148037 4.821133 43 1 0 5.582414 6.391117 4.947673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134867 0.000000 3 F 5.944815 5.280314 0.000000 4 O 2.826525 4.927543 4.195798 0.000000 5 H 3.701279 5.055241 4.279795 0.977938 0.000000 6 N 7.612591 7.013867 3.892643 4.854502 4.166810 7 N 5.593441 5.942245 3.870260 2.772736 1.976625 8 N 5.646331 6.169949 2.860617 2.971604 2.557203 9 N 2.567059 5.629417 5.370506 4.193791 5.144618 10 N 9.353078 11.726998 12.337003 11.738504 12.701718 11 C 6.848459 6.469864 4.318203 4.051461 3.210104 12 C 6.916415 6.805934 2.895573 4.280480 3.815601 13 C 4.689033 6.137255 2.741569 2.421638 2.518333 14 C 3.349417 4.911020 2.961327 1.379283 1.911733 15 C 3.676290 3.695362 2.420390 2.480407 2.912639 16 C 3.535429 2.338431 3.597204 2.803579 3.117890 17 C 4.640570 1.341720 3.985146 4.127922 4.330758 18 C 5.572484 2.407077 3.566865 5.045601 5.289913 19 C 5.773577 3.572267 2.345816 4.840816 5.066474 20 C 5.094722 4.064138 1.349371 3.786446 4.022642 21 C 2.868098 4.864874 3.266480 2.399522 3.204057 22 C 1.743763 5.002243 4.688279 2.898308 3.849887 23 C 1.714104 5.961022 7.070972 4.494005 5.399123 24 C 2.543285 6.134719 6.683568 4.928243 5.885724 25 C 3.989035 7.159507 7.746113 6.384387 7.345325 26 C 4.700847 8.043584 9.080935 7.345644 8.292876 27 C 6.077103 9.128281 10.132420 8.680919 9.635011 28 C 6.764073 9.419044 10.026170 9.153871 10.116781 29 C 6.302149 8.688251 8.843686 8.413758 9.367729 30 C 4.985758 7.541207 7.623090 7.028314 7.981117 31 C 8.197644 10.681157 11.290914 10.584884 11.548036 32 H 7.360800 6.717672 5.275526 4.631333 3.697186 33 H 7.418283 7.314772 2.687961 4.966171 4.656109 34 H 2.936111 2.588813 4.474386 2.435611 2.755842 35 H 6.185888 2.680740 4.498895 6.012698 6.307548 36 H 3.745446 5.610562 3.080392 3.329105 4.065247 37 H 2.444491 6.546524 8.100846 5.261272 6.108594 38 H 4.422121 8.059108 9.409094 7.195777 8.110514 39 H 6.774932 9.894881 11.146115 9.473106 10.414459 40 H 7.129965 9.164758 8.994826 9.036123 9.973200 41 H 4.922912 7.117946 6.701612 6.583944 7.509744 42 H 5.271673 6.514892 2.260438 3.356464 3.553949 43 H 4.716610 6.957899 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142381 0.000000 10 N 15.681862 14.229941 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414436 12 C 1.322135 2.198687 1.341038 7.191099 14.596192 13 C 3.609407 2.432116 1.454894 4.900120 12.347562 14 C 4.488321 2.865572 2.438041 3.775602 11.377516 15 C 4.917388 3.695345 3.265283 3.602130 10.981515 16 C 5.557674 4.185539 4.194384 4.011366 11.117168 17 C 6.127740 5.116492 5.115262 4.810191 11.356344 18 C 6.369730 5.772509 5.471319 5.080409 11.223578 19 C 5.583400 5.244816 4.673853 5.042173 11.453356 20 C 4.690085 4.166726 3.464500 4.533726 11.497229 21 C 5.776262 4.323720 3.754439 2.409987 9.955404 22 C 7.085750 5.389729 5.042054 1.300424 8.874953 23 C 9.194680 7.251693 7.177713 2.308152 7.766229 24 C 9.302227 7.562097 7.249998 1.377838 6.863455 25 C 10.629271 8.974493 8.577367 2.459843 5.388396 26 C 11.808561 10.035738 9.744025 3.742484 4.831461 27 C 13.042868 11.337612 10.979402 4.880763 3.508986 28 C 13.214215 11.682645 11.180504 5.072721 2.596002 29 C 12.182208 10.795962 10.189925 4.225592 3.509295 30 C 10.854244 9.421500 8.848582 2.839421 4.832774 31 C 14.575611 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170892 33 H 2.152953 3.226296 2.128883 7.333703 14.511339 34 H 5.897095 4.202786 4.476225 4.100128 11.196742 35 H 7.409089 6.856483 6.551593 5.490678 10.939677 36 H 6.017325 4.869778 4.028285 2.569640 9.721754 37 H 10.054444 8.029106 8.069652 3.351579 7.731191 38 H 11.850258 9.949165 9.792948 4.098171 5.634814 39 H 13.955196 12.178193 11.885002 5.846533 3.488494 40 H 12.501466 11.272623 10.566461 4.859363 3.489096 41 H 10.075240 8.793134 8.119340 2.464873 5.650918 42 H 3.931895 3.305288 2.070069 4.944815 12.131382 43 H 4.146460 2.795829 2.086341 5.124134 12.450987 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633012 4.123481 2.682264 1.560292 0.000000 16 C 5.030237 5.058319 3.891179 2.586488 1.481837 17 C 5.725676 5.740973 4.981283 3.820165 2.454485 18 C 6.271928 5.857484 5.295031 4.365229 2.817961 19 C 5.713432 4.910287 4.480469 3.866198 2.422313 20 C 4.787935 3.853594 3.152907 2.665627 1.472106 21 C 5.473350 4.790331 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880865 2.616200 2.672097 23 C 8.507389 8.406298 6.081961 4.784122 4.869901 24 C 8.798353 8.378460 6.035650 4.829424 4.724496 25 C 10.197684 9.648479 7.314644 6.184703 5.966090 26 C 11.283477 10.872620 8.496806 7.330635 7.183731 27 C 12.575693 12.064515 9.701485 8.582105 8.362383 28 C 12.883263 12.165422 9.875675 8.846306 8.508245 29 C 11.955080 11.094505 8.888465 7.933241 7.519084 30 C 10.589732 9.789805 7.559266 6.561997 6.185607 31 C 14.282479 13.504304 11.238015 10.244412 9.870478 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071176 4.444124 34 H 5.140153 5.498981 4.171110 2.766753 2.224460 35 H 7.335197 6.905256 6.325663 5.357362 3.799884 36 H 5.941484 4.880472 2.758627 2.181823 2.210454 37 H 9.280177 9.329313 7.023677 5.723079 5.842969 38 H 11.212140 10.988967 8.597660 7.384308 7.353554 39 H 13.429305 13.006032 10.618748 9.477083 9.300829 40 H 12.384486 11.373775 9.273077 8.416220 7.922920 41 H 9.912767 8.976152 6.844132 5.936565 5.481736 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636026 2.650331 22 C 3.089254 4.138365 4.658956 4.589429 3.875578 23 C 4.716442 5.575390 6.319406 6.622359 6.135455 24 C 4.823233 5.569152 6.005645 6.185528 5.771767 25 C 6.079798 6.651000 6.899490 7.103566 6.838603 26 C 7.148177 7.703320 8.065781 8.383517 8.141314 27 C 8.356158 8.808232 9.037630 9.355368 9.204788 28 C 8.637563 8.994311 8.997996 9.221577 9.153041 29 C 7.788342 8.122651 7.979117 8.084429 8.025664 30 C 6.477117 6.911315 6.863657 6.943122 6.785716 31 C 10.003793 10.288789 10.209223 10.437036 10.436844 32 H 5.549823 6.165059 6.837408 6.435410 5.622486 33 H 5.552821 6.155686 6.029553 4.912437 3.901320 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727365 37 H 5.537899 6.339845 7.173457 7.582872 7.140238 38 H 7.195933 7.822341 8.368404 8.753570 8.450826 39 H 9.216461 9.667462 9.969013 10.346952 10.199030 40 H 8.287937 8.536705 8.212676 8.232588 8.247298 41 H 5.932927 6.345801 6.148216 6.087749 5.927006 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722885 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488826 5.518159 4.955098 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831636 7.726844 6.621229 5.705454 4.230390 32 H 6.299054 7.326565 9.052295 9.464431 10.893418 33 H 5.004855 6.456658 8.791252 8.601192 9.775383 34 H 2.959507 3.056491 4.259520 4.668590 6.013099 35 H 4.878543 5.282703 6.697711 6.297073 7.005700 36 H 1.085497 2.132421 4.487383 3.914008 4.948104 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296663 4.842524 2.719413 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950413 6.155818 5.898600 4.635086 3.406621 41 H 4.470067 3.733625 4.042126 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201090 7.347409 43 H 3.086803 4.116133 6.092355 6.138936 7.417113 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236441 13.617327 12.743337 11.368023 33 H 11.057321 12.179719 12.161527 11.017355 9.768121 34 H 6.935276 8.214572 8.668385 7.962411 6.634537 35 H 8.117038 8.972744 8.855272 7.858233 6.869971 36 H 6.270231 7.334694 7.315593 6.227790 4.936429 37 H 2.909426 4.244466 5.282994 5.313728 4.315795 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611531 9.726687 9.747609 8.659266 7.390395 43 H 8.515248 9.731391 9.979217 9.069498 7.753408 31 32 33 34 35 31 C 0.000000 32 H 15.030024 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064657 5.530129 6.128881 0.000000 35 H 9.980290 7.868236 7.020505 4.186041 0.000000 36 H 8.634864 6.864895 4.859383 3.970497 5.126501 37 H 6.625219 9.746621 9.768513 4.953101 7.493753 38 H 4.586469 11.771443 11.271212 6.822221 8.481082 39 H 2.674091 14.050142 13.159943 8.994146 9.885277 40 H 2.674128 13.217754 11.199152 8.582335 8.028643 41 H 4.600057 10.739614 8.883772 6.241452 6.196303 42 H 11.056252 5.194190 2.568072 4.799454 6.245796 43 H 11.341549 4.809062 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621963 2.243499 0.000000 39 H 8.335017 4.695117 2.459677 0.000000 40 H 6.548321 6.336486 4.959114 4.301788 0.000000 41 H 4.130460 4.790721 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843340 10.695912 8.924268 43 H 3.240739 6.969160 8.548081 10.602359 9.506736 41 42 43 41 H 0.000000 42 H 6.570580 0.000000 43 H 7.122704 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276217 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475363406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000011 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2014 751. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000089 -0.000000145 -0.000001071 2 9 0.000000109 0.000001549 0.000000066 3 9 0.000000144 0.000001331 0.000000995 4 8 -0.000000019 0.000000887 -0.000000878 5 1 -0.000000005 0.000001321 -0.000000983 6 7 0.000000163 0.000002636 0.000000035 7 7 0.000000075 0.000001966 -0.000000650 8 7 0.000000090 0.000001663 -0.000000165 9 7 -0.000000071 -0.000000716 -0.000000038 10 7 -0.000000179 -0.000003836 0.000000777 11 6 0.000000112 0.000002537 -0.000000519 12 6 0.000000148 0.000002063 0.000000253 13 6 0.000000061 0.000000983 -0.000000116 14 6 0.000000021 0.000000775 -0.000000268 15 6 0.000000081 0.000000932 0.000000203 16 6 0.000000057 0.000001117 -0.000000074 17 6 0.000000092 0.000001339 0.000000304 18 6 0.000000155 0.000001295 0.000000960 19 6 0.000000236 0.000001256 0.000001195 20 6 0.000000145 0.000001173 0.000000801 21 6 0.000000010 0.000000251 0.000000024 22 6 -0.000000025 -0.000000230 -0.000000316 23 6 -0.000000133 -0.000000843 -0.000000983 24 6 -0.000000110 -0.000001111 -0.000000388 25 6 -0.000000110 -0.000001686 -0.000000164 26 6 -0.000000206 -0.000002092 -0.000000542 27 6 -0.000000212 -0.000002619 -0.000000307 28 6 -0.000000146 -0.000002803 0.000000323 29 6 -0.000000077 -0.000002421 0.000000742 30 6 -0.000000057 -0.000001841 0.000000490 31 6 -0.000000146 -0.000003408 0.000000514 32 1 0.000000110 0.000002927 -0.000000832 33 1 0.000000174 0.000001909 0.000000676 34 1 0.000000018 0.000001061 -0.000000558 35 1 0.000000172 0.000001200 0.000001245 36 1 0.000000039 0.000000043 0.000000409 37 1 -0.000000186 -0.000001058 -0.000001363 38 1 -0.000000241 -0.000002005 -0.000001044 39 1 -0.000000263 -0.000002977 -0.000000621 40 1 -0.000000031 -0.000002519 0.000001199 41 1 -0.000000004 -0.000001520 0.000000769 42 1 0.000000082 0.000000844 0.000000351 43 1 0.000000011 0.000000771 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003836 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000033 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 76 85 106 108 113 114 175 DE= 2.32D-11 DEPred=-8.34D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00044 0.00085 0.00301 0.00318 0.00688 Eigenvalues --- 0.00966 0.01289 0.01506 0.01620 0.01714 Eigenvalues --- 0.01793 0.01864 0.01940 0.01982 0.02059 Eigenvalues --- 0.02093 0.02107 0.02144 0.02152 0.02175 Eigenvalues --- 0.02193 0.02206 0.02234 0.02281 0.02358 Eigenvalues --- 0.02518 0.02538 0.02600 0.02736 0.02809 Eigenvalues --- 0.03032 0.03440 0.04237 0.05207 0.05577 Eigenvalues --- 0.05760 0.05892 0.06646 0.06809 0.07574 Eigenvalues --- 0.07823 0.07978 0.09148 0.10335 0.11960 Eigenvalues --- 0.12886 0.13764 0.14450 0.14718 0.15703 Eigenvalues --- 0.15929 0.15951 0.16003 0.16013 0.16034 Eigenvalues --- 0.16094 0.17408 0.18582 0.19627 0.20667 Eigenvalues --- 0.21658 0.21988 0.22596 0.23094 0.23136 Eigenvalues --- 0.23887 0.24024 0.24407 0.24784 0.24798 Eigenvalues --- 0.25813 0.26268 0.26832 0.27430 0.28856 Eigenvalues --- 0.29775 0.30589 0.31087 0.31969 0.32671 Eigenvalues --- 0.33147 0.34291 0.34376 0.34612 0.34917 Eigenvalues --- 0.34972 0.35294 0.35354 0.35420 0.35429 Eigenvalues --- 0.35482 0.35507 0.35646 0.35818 0.35951 Eigenvalues --- 0.36175 0.37061 0.39581 0.40105 0.41997 Eigenvalues --- 0.42477 0.44642 0.45000 0.45774 0.45942 Eigenvalues --- 0.47042 0.47689 0.47907 0.50007 0.50645 Eigenvalues --- 0.51318 0.51584 0.52065 0.52657 0.54061 Eigenvalues --- 0.55000 0.55956 0.57241 0.59486 0.62532 Eigenvalues --- 0.64294 0.69916 1.30451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.45518461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49225 0.50775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00000 0.00000 -0.00000 2.94853 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 -0.00000 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0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 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=-4.056380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636794 5.304923 7.292592 2 9 0 -1.112307 7.929023 3.839565 3 9 0 3.889947 9.619456 3.879540 4 8 0 3.111861 5.625454 4.902890 5 1 0 3.255941 5.387751 3.965286 6 7 0 5.261695 7.451482 0.951937 7 7 0 4.353224 6.048863 2.459981 8 7 0 4.952822 7.085644 3.083787 9 7 0 2.052630 7.543062 8.479017 10 7 0 -0.385671 9.409272 15.450044 11 6 0 4.561693 6.314291 1.182967 12 6 0 5.485943 7.911056 2.171176 13 6 0 4.938224 7.172748 4.535998 14 6 0 3.537391 6.927699 5.062588 15 6 0 2.418964 8.007006 4.925724 16 6 0 1.062354 7.513013 4.591923 17 6 0 0.117075 8.365632 4.152942 18 6 0 0.347561 9.796756 4.257152 19 6 0 1.635743 10.182290 4.203017 20 6 0 2.660530 9.346065 4.363885 21 6 0 3.072402 7.578961 6.295713 22 6 0 2.291717 6.919483 7.363182 23 6 0 1.000680 5.525893 8.868881 24 6 0 1.320322 6.766170 9.349994 25 6 0 0.952467 7.318226 10.667605 26 6 0 0.309120 6.531082 11.632152 27 6 0 -0.038387 7.064061 12.863085 28 6 0 0.260190 8.402480 13.146035 29 6 0 0.906513 9.198329 12.194139 30 6 0 1.248324 8.654686 10.964917 31 6 0 -0.097586 8.960147 14.422293 32 1 0 4.195797 5.665601 0.400366 33 1 0 6.012070 8.815950 2.438669 34 1 0 0.832065 6.462211 4.716968 35 1 0 -0.482245 10.433423 4.558846 36 1 0 3.700053 8.372143 6.689695 37 1 0 0.432979 4.739044 9.343481 38 1 0 0.080797 5.490772 11.427745 39 1 0 -0.535693 6.451502 13.606494 40 1 0 1.135672 10.233661 12.420245 41 1 0 1.748420 9.261533 10.219680 42 1 0 5.324491 8.148038 4.821131 43 1 0 5.582415 6.391119 4.947672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134867 0.000000 3 F 5.944815 5.280314 0.000000 4 O 2.826525 4.927544 4.195798 0.000000 5 H 3.701279 5.055241 4.279795 0.977938 0.000000 6 N 7.612590 7.013868 3.892642 4.854502 4.166810 7 N 5.593441 5.942246 3.870259 2.772736 1.976625 8 N 5.646331 6.169950 2.860617 2.971604 2.557203 9 N 2.567059 5.629414 5.370506 4.193791 5.144618 10 N 9.353078 11.726993 12.337004 11.738504 12.701718 11 C 6.848459 6.469865 4.318202 4.051461 3.210104 12 C 6.916414 6.805935 2.895572 4.280480 3.815601 13 C 4.689032 6.137255 2.741569 2.421638 2.518333 14 C 3.349416 4.911021 2.961327 1.379283 1.911733 15 C 3.676290 3.695362 2.420390 2.480407 2.912639 16 C 3.535429 2.338431 3.597204 2.803580 3.117890 17 C 4.640570 1.341720 3.985146 4.127922 4.330758 18 C 5.572485 2.407077 3.566865 5.045601 5.289913 19 C 5.773577 3.572267 2.345816 4.840816 5.066474 20 C 5.094722 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864874 3.266481 2.399522 3.204057 22 C 1.743763 5.002242 4.688279 2.898308 3.849887 23 C 1.714104 5.961021 7.070972 4.494005 5.399123 24 C 2.543285 6.134716 6.683568 4.928243 5.885723 25 C 3.989035 7.159504 7.746113 6.384387 7.345325 26 C 4.700847 8.043576 9.080935 7.345644 8.292876 27 C 6.077103 9.128273 10.132420 8.680919 9.635011 28 C 6.764074 9.419039 10.026171 9.153871 10.116781 29 C 6.302149 8.688250 8.843687 8.413758 9.367729 30 C 4.985759 7.541207 7.623091 7.028313 7.981116 31 C 8.197644 10.681152 11.290915 10.584884 11.548036 32 H 7.360799 6.717673 5.275525 4.631333 3.697186 33 H 7.418283 7.314773 2.687961 4.966171 4.656109 34 H 2.936111 2.588813 4.474386 2.435611 2.755842 35 H 6.185888 2.680740 4.498895 6.012698 6.307548 36 H 3.745446 5.610562 3.080393 3.329106 4.065247 37 H 2.444491 6.546523 8.100846 5.261272 6.108594 38 H 4.422120 8.059096 9.409094 7.195778 8.110514 39 H 6.774932 9.894871 11.146115 9.473106 10.414459 40 H 7.129965 9.164760 8.994827 9.036123 9.973199 41 H 4.922913 7.117950 6.701614 6.583943 7.509744 42 H 5.271673 6.514892 2.260438 3.356464 3.553949 43 H 4.716609 6.957899 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142382 0.000000 10 N 15.681862 14.229941 13.668324 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414436 12 C 1.322135 2.198687 1.341038 7.191100 14.596193 13 C 3.609407 2.432116 1.454894 4.900121 12.347562 14 C 4.488321 2.865572 2.438041 3.775603 11.377516 15 C 4.917388 3.695345 3.265283 3.602129 10.981514 16 C 5.557674 4.185539 4.194384 4.011365 11.117166 17 C 6.127741 5.116492 5.115262 4.810189 11.356340 18 C 6.369730 5.772509 5.471320 5.080407 11.223574 19 C 5.583400 5.244816 4.673853 5.042172 11.453353 20 C 4.690085 4.166726 3.464500 4.533726 11.497228 21 C 5.776262 4.323720 3.754439 2.409987 9.955405 22 C 7.085750 5.389729 5.042054 1.300424 8.874953 23 C 9.194680 7.251693 7.177712 2.308152 7.766229 24 C 9.302227 7.562097 7.249998 1.377838 6.863455 25 C 10.629271 8.974493 8.577367 2.459842 5.388396 26 C 11.808561 10.035738 9.744026 3.742485 4.831461 27 C 13.042868 11.337612 10.979403 4.880763 3.508986 28 C 13.214215 11.682645 11.180504 5.072721 2.596002 29 C 12.182208 10.795962 10.189925 4.225592 3.509295 30 C 10.854244 9.421500 8.848582 2.839421 4.832774 31 C 14.575611 13.091302 12.553171 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170891 33 H 2.152953 3.226296 2.128883 7.333704 14.511340 34 H 5.897096 4.202786 4.476225 4.100126 11.196740 35 H 7.409089 6.856483 6.551593 5.490676 10.939672 36 H 6.017325 4.869778 4.028285 2.569640 9.721754 37 H 10.054443 8.029105 8.069652 3.351579 7.731192 38 H 11.850258 9.949165 9.792950 4.098172 5.634814 39 H 13.955196 12.178194 11.885003 5.846533 3.488494 40 H 12.501466 11.272623 10.566460 4.859363 3.489096 41 H 10.075239 8.793133 8.119339 2.464872 5.650918 42 H 3.931895 3.305288 2.070069 4.944815 12.131383 43 H 4.146460 2.795829 2.086341 5.124135 12.450989 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633012 4.123482 2.682264 1.560292 0.000000 16 C 5.030238 5.058319 3.891179 2.586488 1.481837 17 C 5.725677 5.740974 4.981283 3.820165 2.454485 18 C 6.271928 5.857485 5.295031 4.365229 2.817961 19 C 5.713432 4.910287 4.480468 3.866198 2.422313 20 C 4.787935 3.853594 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880865 2.616200 2.672097 23 C 8.507389 8.406297 6.081961 4.784122 4.869901 24 C 8.798353 8.378460 6.035650 4.829424 4.724495 25 C 10.197684 9.648479 7.314644 6.184703 5.966090 26 C 11.283477 10.872621 8.496808 7.330635 7.183730 27 C 12.575693 12.064516 9.701487 8.582105 8.362381 28 C 12.883263 12.165423 9.875676 8.846307 8.508244 29 C 11.955080 11.094505 8.888464 7.933240 7.519084 30 C 10.589731 9.789805 7.559266 6.561996 6.185607 31 C 14.282479 13.504305 11.238016 10.244412 9.870477 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071176 4.444124 34 H 5.140153 5.498981 4.171110 2.766753 2.224460 35 H 7.335197 6.905257 6.325663 5.357362 3.799884 36 H 5.941484 4.880473 2.758627 2.181824 2.210454 37 H 9.280177 9.329312 7.023677 5.723079 5.842969 38 H 11.212140 10.988969 8.597663 7.384309 7.353552 39 H 13.429304 13.006034 10.618751 9.477084 9.300826 40 H 12.384486 11.373775 9.273075 8.416219 7.922921 41 H 9.912766 8.976151 6.844130 5.936565 5.481737 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636026 2.650331 22 C 3.089254 4.138364 4.658955 4.589429 3.875578 23 C 4.716441 5.575388 6.319405 6.622358 6.135455 24 C 4.823232 5.569150 6.005643 6.185527 5.771767 25 C 6.079796 6.650998 6.899487 7.103564 6.838603 26 C 7.148173 7.703314 8.065775 8.383514 8.141312 27 C 8.356154 8.808226 9.037624 9.355364 9.204786 28 C 8.637560 8.994307 8.997993 9.221575 9.153040 29 C 7.788342 8.122651 7.979117 8.084429 8.025664 30 C 6.477117 6.911315 6.863658 6.943123 6.785717 31 C 10.003791 10.288785 10.209219 10.437034 10.436844 32 H 5.549824 6.165060 6.837409 6.435410 5.622485 33 H 5.552822 6.155687 6.029554 4.912437 3.901320 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727366 37 H 5.537899 6.339845 7.173457 7.582871 7.140238 38 H 7.195927 7.822333 8.368396 8.753564 8.450823 39 H 9.216456 9.667454 9.969005 10.346947 10.199028 40 H 8.287938 8.536707 8.212678 8.232590 8.247299 41 H 5.932930 6.345805 6.148220 6.087752 5.927009 42 H 4.315276 5.254617 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207411 4.267472 2.792395 29 C 6.488825 5.518159 4.955099 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831636 7.726844 6.621229 5.705454 4.230390 32 H 6.299054 7.326564 9.052294 9.464431 10.893417 33 H 5.004855 6.456659 8.791253 8.601192 9.775384 34 H 2.959507 3.056490 4.259519 4.668589 6.013097 35 H 4.878542 5.282702 6.697711 6.297070 7.005697 36 H 1.085497 2.132421 4.487383 3.914008 4.948104 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296664 4.842525 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950413 6.155818 5.898601 4.635086 3.406621 41 H 4.470066 3.733625 4.042126 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201091 7.347410 43 H 3.086803 4.116133 6.092355 6.138936 7.417114 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236440 13.617326 12.743337 11.368023 33 H 11.057323 12.179720 12.161528 11.017355 9.768120 34 H 6.935271 8.214568 8.668383 7.962410 6.634537 35 H 8.117031 8.972736 8.855267 7.858232 6.869972 36 H 6.270233 7.334696 7.315593 6.227789 4.936429 37 H 2.909425 4.244466 5.282995 5.313728 4.315795 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611533 9.726689 9.747610 8.659266 7.390394 43 H 8.515251 9.731394 9.979219 9.069497 7.753407 31 32 33 34 35 31 C 0.000000 32 H 15.030023 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064654 5.530129 6.128881 0.000000 35 H 9.980285 7.868237 7.020505 4.186041 0.000000 36 H 8.634865 6.864895 4.859383 3.970497 5.126500 37 H 6.625219 9.746621 9.768513 4.953100 7.493752 38 H 4.586469 11.771443 11.271214 6.822215 8.481072 39 H 2.674091 14.050141 13.159944 8.994140 9.885267 40 H 2.674128 13.217754 11.199152 8.582336 8.028646 41 H 4.600057 10.739614 8.883771 6.241455 6.196309 42 H 11.056254 5.194190 2.568072 4.799454 6.245795 43 H 11.341550 4.809062 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621965 2.243497 0.000000 39 H 8.335018 4.695116 2.459677 0.000000 40 H 6.548320 6.336486 4.959114 4.301788 0.000000 41 H 4.130458 4.790722 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843344 10.695915 8.924267 43 H 3.240738 6.969160 8.548086 10.602363 9.506734 41 42 43 41 H 0.000000 42 H 6.570577 0.000000 43 H 7.122701 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475944284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1045 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3102 1082. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000000138 -0.000001061 2 9 0.000000116 0.000001550 0.000000060 3 9 0.000000166 0.000001328 0.000000999 4 8 -0.000000022 0.000000894 -0.000000879 5 1 -0.000000001 0.000001315 -0.000000984 6 7 0.000000174 0.000002624 0.000000012 7 7 0.000000071 0.000001981 -0.000000648 8 7 0.000000083 0.000001651 -0.000000156 9 7 0.000000001 -0.000000713 -0.000000036 10 7 -0.000000176 -0.000003833 0.000000805 11 6 0.000000113 0.000002545 -0.000000513 12 6 0.000000148 0.000002054 0.000000260 13 6 0.000000051 0.000000989 -0.000000117 14 6 0.000000026 0.000000787 -0.000000260 15 6 0.000000076 0.000000913 0.000000201 16 6 0.000000061 0.000001114 -0.000000065 17 6 0.000000101 0.000001370 0.000000287 18 6 0.000000165 0.000001285 0.000000972 19 6 0.000000162 0.000001269 0.000001183 20 6 0.000000158 0.000001164 0.000000824 21 6 0.000000016 0.000000246 0.000000036 22 6 -0.000000051 -0.000000217 -0.000000319 23 6 -0.000000144 -0.000000885 -0.000000999 24 6 -0.000000117 -0.000001108 -0.000000420 25 6 -0.000000121 -0.000001682 -0.000000167 26 6 -0.000000184 -0.000002134 -0.000000486 27 6 -0.000000146 -0.000002537 -0.000000253 28 6 -0.000000170 -0.000002771 0.000000403 29 6 -0.000000176 -0.000002452 0.000000804 30 6 -0.000000094 -0.000001784 0.000000483 31 6 -0.000000102 -0.000003479 0.000000331 32 1 0.000000113 0.000002926 -0.000000832 33 1 0.000000180 0.000001916 0.000000677 34 1 0.000000019 0.000001064 -0.000000560 35 1 0.000000186 0.000001191 0.000001232 36 1 0.000000038 0.000000038 0.000000404 37 1 -0.000000188 -0.000001056 -0.000001366 38 1 -0.000000194 -0.000002020 -0.000001030 39 1 -0.000000208 -0.000002995 -0.000000621 40 1 -0.000000068 -0.000002518 0.000001165 41 1 -0.000000041 -0.000001505 0.000000738 42 1 0.000000084 0.000000837 0.000000350 43 1 0.000000007 0.000000771 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000033 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 85 106 108 113 114 176 DE= -1.59D-11 DEPred=-4.06D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00009 0.00071 0.00269 0.00307 0.00678 Eigenvalues --- 0.00959 0.01317 0.01514 0.01610 0.01723 Eigenvalues --- 0.01801 0.01876 0.01941 0.01980 0.02055 Eigenvalues --- 0.02092 0.02106 0.02144 0.02149 0.02174 Eigenvalues --- 0.02191 0.02205 0.02234 0.02286 0.02359 Eigenvalues --- 0.02530 0.02537 0.02611 0.02743 0.02891 Eigenvalues --- 0.03015 0.03365 0.04123 0.05323 0.05602 Eigenvalues --- 0.05801 0.05888 0.06674 0.06834 0.07586 Eigenvalues --- 0.07825 0.07994 0.09159 0.10334 0.12050 Eigenvalues --- 0.12833 0.13690 0.14492 0.14781 0.15685 Eigenvalues --- 0.15929 0.15946 0.15993 0.16010 0.16021 Eigenvalues --- 0.16101 0.17408 0.18573 0.19611 0.20717 Eigenvalues --- 0.21614 0.21980 0.22589 0.22978 0.23201 Eigenvalues --- 0.23876 0.24053 0.24408 0.24770 0.24818 Eigenvalues --- 0.25848 0.26240 0.26563 0.27407 0.28751 Eigenvalues --- 0.29792 0.30567 0.31243 0.31999 0.32724 Eigenvalues --- 0.33106 0.34332 0.34383 0.34743 0.34917 Eigenvalues --- 0.35043 0.35293 0.35387 0.35427 0.35446 Eigenvalues --- 0.35485 0.35621 0.35670 0.35814 0.35954 Eigenvalues --- 0.36183 0.37354 0.39749 0.41239 0.41843 Eigenvalues --- 0.42493 0.45115 0.45466 0.45860 0.46000 Eigenvalues --- 0.47094 0.47652 0.48044 0.49900 0.50723 Eigenvalues --- 0.51203 0.51562 0.52211 0.53023 0.54004 Eigenvalues --- 0.55180 0.56040 0.57939 0.59801 0.64237 Eigenvalues --- 0.65248 0.77836 1.30865 Eigenvalue 1 is 8.75D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.49458 0.49002 0.46486 0.46031 0.08232 D24 D23 D90 D22 D21 1 0.08203 0.07765 0.06365 0.06340 0.06311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.52637695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55689 0.44311 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 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 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-0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.618273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636788 5.304925 7.292591 2 9 0 -1.112306 7.929022 3.839557 3 9 0 3.889947 9.619457 3.879541 4 8 0 3.111860 5.625454 4.902890 5 1 0 3.255941 5.387751 3.965287 6 7 0 5.261698 7.451482 0.951939 7 7 0 4.353227 6.048863 2.459982 8 7 0 4.952823 7.085644 3.083789 9 7 0 2.052628 7.543063 8.479017 10 7 0 -0.385663 9.409270 15.450048 11 6 0 4.561697 6.314290 1.182968 12 6 0 5.485945 7.911057 2.171179 13 6 0 4.938223 7.172748 4.536000 14 6 0 3.537389 6.927699 5.062588 15 6 0 2.418963 8.007006 4.925723 16 6 0 1.062354 7.513013 4.591920 17 6 0 0.117075 8.365631 4.152936 18 6 0 0.347561 9.796755 4.257146 19 6 0 1.635743 10.182290 4.203013 20 6 0 2.660529 9.346065 4.363884 21 6 0 3.072399 7.578962 6.295713 22 6 0 2.291713 6.919484 7.363182 23 6 0 1.000675 5.525895 8.868880 24 6 0 1.320320 6.766171 9.349994 25 6 0 0.952466 7.318226 10.667605 26 6 0 0.309123 6.531081 11.632154 27 6 0 -0.038383 7.064059 12.863087 28 6 0 0.260194 8.402479 13.146037 29 6 0 0.906514 9.198329 12.194141 30 6 0 1.248322 8.654687 10.964917 31 6 0 -0.097580 8.960145 14.422296 32 1 0 4.195802 5.665600 0.400368 33 1 0 6.012070 8.815950 2.438672 34 1 0 0.832064 6.462211 4.716964 35 1 0 -0.482246 10.433423 4.558838 36 1 0 3.700050 8.372144 6.689695 37 1 0 0.432972 4.739047 9.343480 38 1 0 0.080801 5.490771 11.427747 39 1 0 -0.535687 6.451500 13.606498 40 1 0 1.135672 10.233661 12.420246 41 1 0 1.748416 9.261534 10.219680 42 1 0 5.324490 8.148039 4.821134 43 1 0 5.582414 6.391119 4.947675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134866 0.000000 3 F 5.944814 5.280314 0.000000 4 O 2.826525 4.927543 4.195798 0.000000 5 H 3.701279 5.055240 4.279796 0.977938 0.000000 6 N 7.612591 7.013866 3.892643 4.854503 4.166810 7 N 5.593442 5.942245 3.870261 2.772736 1.976625 8 N 5.646331 6.169948 2.860618 2.971604 2.557203 9 N 2.567059 5.629420 5.370506 4.193790 5.144618 10 N 9.353078 11.727006 12.337003 11.738504 12.701718 11 C 6.848459 6.469863 4.318203 4.051462 3.210104 12 C 6.916415 6.805933 2.895573 4.280480 3.815601 13 C 4.689033 6.137254 2.741569 2.421638 2.518333 14 C 3.349417 4.911020 2.961327 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480407 2.912639 16 C 3.535428 2.338431 3.597204 2.803579 3.117890 17 C 4.640569 1.341720 3.985146 4.127922 4.330758 18 C 5.572483 2.407077 3.566865 5.045601 5.289913 19 C 5.773576 3.572267 2.345816 4.840816 5.066474 20 C 5.094721 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864874 3.266480 2.399522 3.204057 22 C 1.743763 5.002244 4.688278 2.898308 3.849887 23 C 1.714104 5.961023 7.070972 4.494005 5.399123 24 C 2.543285 6.134722 6.683568 4.928243 5.885724 25 C 3.989035 7.159511 7.746113 6.384387 7.345325 26 C 4.700847 8.043586 9.080935 7.345644 8.292876 27 C 6.077103 9.128284 10.132420 8.680919 9.635011 28 C 6.764073 9.419050 10.026170 9.153870 10.116781 29 C 6.302149 8.688259 8.843686 8.413758 9.367729 30 C 4.985758 7.541214 7.623091 7.028313 7.981117 31 C 8.197644 10.681164 11.290914 10.584883 11.548036 32 H 7.360800 6.717672 5.275527 4.631334 3.697186 33 H 7.418283 7.314770 2.687961 4.966171 4.656109 34 H 2.936110 2.588813 4.474386 2.435611 2.755842 35 H 6.185887 2.680740 4.498895 6.012698 6.307547 36 H 3.745446 5.610563 3.080391 3.329105 4.065247 37 H 2.444491 6.546525 8.100845 5.261272 6.108594 38 H 4.422121 8.059107 9.409094 7.195777 8.110514 39 H 6.774932 9.894883 11.146115 9.473106 10.414459 40 H 7.129965 9.164769 8.994827 9.036123 9.973199 41 H 4.922912 7.117956 6.701613 6.583943 7.509744 42 H 5.271674 6.514891 2.260438 3.356464 3.553949 43 H 4.716610 6.957898 3.798357 2.586868 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142381 0.000000 10 N 15.681861 14.229941 13.668322 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414436 12 C 1.322135 2.198687 1.341038 7.191099 14.596191 13 C 3.609407 2.432116 1.454894 4.900120 12.347560 14 C 4.488321 2.865572 2.438041 3.775602 11.377515 15 C 4.917388 3.695345 3.265283 3.602131 10.981516 16 C 5.557674 4.185539 4.194383 4.011368 11.117171 17 C 6.127740 5.116491 5.115261 4.810193 11.356350 18 C 6.369729 5.772509 5.471319 5.080411 11.223583 19 C 5.583399 5.244816 4.673853 5.042174 11.453359 20 C 4.690085 4.166727 3.464500 4.533727 11.497231 21 C 5.776262 4.323720 3.754439 2.409987 9.955404 22 C 7.085750 5.389729 5.042054 1.300424 8.874953 23 C 9.194680 7.251694 7.177713 2.308152 7.766229 24 C 9.302227 7.562097 7.249998 1.377838 6.863454 25 C 10.629271 8.974493 8.577366 2.459843 5.388396 26 C 11.808562 10.035739 9.744026 3.742485 4.831460 27 C 13.042868 11.337612 10.979402 4.880763 3.508986 28 C 13.214214 11.682645 11.180504 5.072721 2.596002 29 C 12.182208 10.795962 10.189924 4.225592 3.509295 30 C 10.854244 9.421500 8.848581 2.839421 4.832774 31 C 14.575611 13.091302 12.553169 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170893 33 H 2.152953 3.226296 2.128883 7.333703 14.511338 34 H 5.897095 4.202786 4.476224 4.100129 11.196745 35 H 7.409088 6.856483 6.551593 5.490681 10.939684 36 H 6.017325 4.869778 4.028285 2.569640 9.721752 37 H 10.054444 8.029106 8.069652 3.351579 7.731192 38 H 11.850258 9.949165 9.792949 4.098172 5.634814 39 H 13.955196 12.178194 11.885002 5.846533 3.488493 40 H 12.501466 11.272623 10.566459 4.859363 3.489095 41 H 10.075240 8.793134 8.119338 2.464872 5.650918 42 H 3.931895 3.305288 2.070069 4.944814 12.131380 43 H 4.146460 2.795828 2.086341 5.124133 12.450985 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633013 4.123481 2.682264 1.560292 0.000000 16 C 5.030237 5.058318 3.891179 2.586488 1.481837 17 C 5.725676 5.740972 4.981282 3.820165 2.454485 18 C 6.271928 5.857483 5.295031 4.365229 2.817961 19 C 5.713432 4.910286 4.480468 3.866198 2.422313 20 C 4.787935 3.853593 3.152907 2.665627 1.472106 21 C 5.473350 4.790331 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880865 2.616200 2.672097 23 C 8.507389 8.406298 6.081962 4.784122 4.869901 24 C 8.798354 8.378459 6.035650 4.829424 4.724496 25 C 10.197684 9.648479 7.314643 6.184703 5.966091 26 C 11.283477 10.872620 8.496806 7.330635 7.183732 27 C 12.575693 12.064515 9.701485 8.582105 8.362383 28 C 12.883263 12.165422 9.875674 8.846306 8.508246 29 C 11.955081 11.094504 8.888463 7.933240 7.519086 30 C 10.589732 9.789804 7.559265 6.561996 6.185609 31 C 14.282479 13.504303 11.238013 10.244411 9.870480 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071176 4.444123 34 H 5.140152 5.498980 4.171110 2.766753 2.224460 35 H 7.335196 6.905255 6.325663 5.357362 3.799884 36 H 5.941484 4.880472 2.758627 2.181823 2.210454 37 H 9.280178 9.329313 7.023677 5.723079 5.842969 38 H 11.212141 10.988968 8.597661 7.384308 7.353554 39 H 13.429305 13.006032 10.618749 9.477083 9.300829 40 H 12.384487 11.373774 9.273074 8.416219 7.922922 41 H 9.912767 8.976151 6.844130 5.936565 5.481738 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636026 2.650331 22 C 3.089255 4.138365 4.658957 4.589430 3.875579 23 C 4.716443 5.575390 6.319406 6.622359 6.135455 24 C 4.823234 5.569154 6.005647 6.185529 5.771768 25 C 6.079800 6.651004 6.899493 7.103568 6.838604 26 C 7.148178 7.703321 8.065783 8.383518 8.141314 27 C 8.356159 8.808234 9.037633 9.355370 9.204789 28 C 8.637566 8.994316 8.998001 9.221580 9.153042 29 C 7.788346 8.122658 7.979124 8.084434 8.025666 30 C 6.477121 6.911321 6.863664 6.943127 6.785718 31 C 10.003796 10.288794 10.209228 10.437039 10.436846 32 H 5.549823 6.165059 6.837408 6.435410 5.622486 33 H 5.552820 6.155685 6.029552 4.912436 3.901319 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380182 3.704264 2.727365 37 H 5.537900 6.339846 7.173458 7.582872 7.140238 38 H 7.195932 7.822340 8.368403 8.753569 8.450825 39 H 9.216462 9.667463 9.969014 10.346953 10.199030 40 H 8.287942 8.536714 8.212685 8.232595 8.247301 41 H 5.932933 6.345809 6.148225 6.087755 5.927009 42 H 4.315276 5.254617 5.273156 4.257594 2.956524 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488825 5.518159 4.955098 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831635 7.726844 6.621229 5.705454 4.230390 32 H 6.299054 7.326565 9.052295 9.464432 10.893418 33 H 5.004855 6.456658 8.791252 8.601191 9.775383 34 H 2.959507 3.056491 4.259521 4.668592 6.013101 35 H 4.878543 5.282704 6.697712 6.297075 7.005704 36 H 1.085497 2.132420 4.487383 3.914008 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296664 4.842525 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950413 6.155818 5.898600 4.635086 3.406621 41 H 4.470067 3.733625 4.042126 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201090 7.347408 43 H 3.086803 4.116133 6.092355 6.138935 7.417112 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916726 13.236442 13.617328 12.743338 11.368024 33 H 11.057321 12.179718 12.161526 11.017354 9.768119 34 H 6.935276 8.214574 8.668388 7.962415 6.634541 35 H 8.117040 8.972747 8.855278 7.858242 6.869980 36 H 6.270231 7.334694 7.315592 6.227788 4.936428 37 H 2.909426 4.244467 5.282995 5.313728 4.315795 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611531 9.726687 9.747608 8.659264 7.390393 43 H 8.515248 9.731390 9.979216 9.069495 7.753405 31 32 33 34 35 31 C 0.000000 32 H 15.030024 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064660 5.530129 6.128880 0.000000 35 H 9.980297 7.868236 7.020503 4.186041 0.000000 36 H 8.634863 6.864895 4.859382 3.970498 5.126502 37 H 6.625219 9.746622 9.768513 4.953101 7.493754 38 H 4.586469 11.771444 11.271213 6.822221 8.481081 39 H 2.674091 14.050142 13.159942 8.994146 9.885278 40 H 2.674128 13.217755 11.199151 8.582340 8.028655 41 H 4.600057 10.739615 8.883770 6.241457 6.196314 42 H 11.056251 5.194190 2.568072 4.799454 6.245796 43 H 11.341546 4.809062 3.515608 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621964 2.243498 0.000000 39 H 8.335017 4.695117 2.459677 0.000000 40 H 6.548320 6.336486 4.959114 4.301788 0.000000 41 H 4.130458 4.790721 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843341 10.695912 8.924266 43 H 3.240739 6.969160 8.548082 10.602359 9.506732 41 42 43 41 H 0.000000 42 H 6.570577 0.000000 43 H 7.122700 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474691729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2723. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2262 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000088 -0.000000163 -0.000001068 2 9 0.000000099 0.000001554 0.000000069 3 9 0.000000174 0.000001325 0.000000975 4 8 -0.000000021 0.000000895 -0.000000874 5 1 -0.000000008 0.000001315 -0.000001000 6 7 0.000000152 0.000002621 0.000000050 7 7 0.000000061 0.000001967 -0.000000651 8 7 0.000000099 0.000001656 -0.000000149 9 7 -0.000000075 -0.000000719 -0.000000025 10 7 -0.000000185 -0.000003858 0.000000740 11 6 0.000000097 0.000002546 -0.000000538 12 6 0.000000168 0.000002070 0.000000252 13 6 0.000000055 0.000000985 -0.000000108 14 6 0.000000035 0.000000805 -0.000000269 15 6 0.000000078 0.000000888 0.000000187 16 6 0.000000059 0.000001107 -0.000000070 17 6 0.000000113 0.000001364 0.000000306 18 6 0.000000175 0.000001294 0.000000980 19 6 0.000000149 0.000001289 0.000001178 20 6 0.000000155 0.000001152 0.000000834 21 6 0.000000020 0.000000245 0.000000021 22 6 -0.000000039 -0.000000214 -0.000000296 23 6 -0.000000139 -0.000000855 -0.000000988 24 6 -0.000000092 -0.000001085 -0.000000402 25 6 -0.000000116 -0.000001693 -0.000000157 26 6 -0.000000175 -0.000002102 -0.000000560 27 6 -0.000000212 -0.000002740 -0.000000346 28 6 -0.000000145 -0.000002828 0.000000283 29 6 -0.000000049 -0.000002357 0.000000648 30 6 -0.000000063 -0.000001857 0.000000452 31 6 -0.000000185 -0.000003306 0.000000711 32 1 0.000000108 0.000002926 -0.000000832 33 1 0.000000182 0.000001913 0.000000677 34 1 0.000000020 0.000001067 -0.000000558 35 1 0.000000186 0.000001190 0.000001240 36 1 0.000000039 0.000000045 0.000000404 37 1 -0.000000182 -0.000001055 -0.000001363 38 1 -0.000000217 -0.000001999 -0.000001028 39 1 -0.000000252 -0.000002988 -0.000000592 40 1 -0.000000052 -0.000002491 0.000001202 41 1 -0.000000027 -0.000001517 0.000000771 42 1 0.000000084 0.000000841 0.000000350 43 1 0.000000011 0.000000769 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000020 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 85 106 108 113 114 177 DE= 2.77D-11 DEPred=-1.62D-12 R=-1.71D+01 Trust test=-1.71D+01 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00032 0.00082 0.00262 0.00316 0.00627 Eigenvalues --- 0.00959 0.01250 0.01518 0.01615 0.01717 Eigenvalues --- 0.01791 0.01866 0.01940 0.01975 0.02056 Eigenvalues --- 0.02093 0.02105 0.02144 0.02150 0.02174 Eigenvalues --- 0.02192 0.02205 0.02234 0.02278 0.02358 Eigenvalues --- 0.02511 0.02538 0.02602 0.02735 0.02846 Eigenvalues --- 0.03021 0.03411 0.04198 0.05220 0.05549 Eigenvalues --- 0.05774 0.05893 0.06636 0.06801 0.07585 Eigenvalues --- 0.07840 0.07968 0.09146 0.10262 0.12050 Eigenvalues --- 0.12856 0.13679 0.14455 0.14821 0.15749 Eigenvalues --- 0.15933 0.15950 0.15994 0.16009 0.16023 Eigenvalues --- 0.16082 0.17402 0.18583 0.19622 0.20657 Eigenvalues --- 0.21635 0.21990 0.22560 0.23067 0.23203 Eigenvalues --- 0.23902 0.24078 0.24416 0.24696 0.24808 Eigenvalues --- 0.25701 0.25968 0.26720 0.27397 0.28850 Eigenvalues --- 0.29696 0.30213 0.31074 0.31959 0.32741 Eigenvalues --- 0.33129 0.34316 0.34346 0.34648 0.34917 Eigenvalues --- 0.35008 0.35278 0.35325 0.35412 0.35433 Eigenvalues --- 0.35482 0.35510 0.35648 0.35816 0.35944 Eigenvalues --- 0.36177 0.37173 0.39520 0.40736 0.41983 Eigenvalues --- 0.42488 0.44885 0.45452 0.45695 0.45919 Eigenvalues --- 0.47037 0.47655 0.47923 0.49777 0.50719 Eigenvalues --- 0.51242 0.51710 0.52124 0.53140 0.54048 Eigenvalues --- 0.54791 0.55980 0.57869 0.59487 0.63739 Eigenvalues --- 0.64865 0.72572 1.30860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.38119885D-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: 0.80461 0.19539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 -0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 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1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 -0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 0.00000 -0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 -0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 -0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 -0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00569 D92 -3.12916 -0.00000 -0.00000 -0.00000 -0.00000 -3.12916 D93 3.13595 -0.00000 -0.00000 -0.00000 -0.00000 3.13594 D94 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D96 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13204 0.00000 0.00000 0.00000 0.00000 3.13204 D100 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 -0.00000 -0.00000 3.13719 D104 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000013 0.000004 NO Predicted change in Energy=-1.938412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636807 5.304917 7.292596 2 9 0 -1.112308 7.929032 3.839586 3 9 0 3.889949 9.619454 3.879537 4 8 0 3.111862 5.625452 4.902888 5 1 0 3.255938 5.387751 3.965283 6 7 0 5.261688 7.451482 0.951932 7 7 0 4.353218 6.048864 2.459976 8 7 0 4.952820 7.085642 3.083782 9 7 0 2.052635 7.543061 8.479016 10 7 0 -0.385692 9.409278 15.450033 11 6 0 4.561684 6.314292 1.182962 12 6 0 5.485941 7.911054 2.171171 13 6 0 4.938226 7.172745 4.535993 14 6 0 3.537394 6.927697 5.062586 15 6 0 2.418969 8.007005 4.925726 16 6 0 1.062357 7.513015 4.591931 17 6 0 0.117077 8.365637 4.152958 18 6 0 0.347566 9.796760 4.257171 19 6 0 1.635749 10.182292 4.203030 20 6 0 2.660534 9.346065 4.363889 21 6 0 3.072409 7.578958 6.295714 22 6 0 2.291725 6.919480 7.363183 23 6 0 1.000691 5.525889 8.868883 24 6 0 1.320328 6.766168 9.349994 25 6 0 0.952468 7.318226 10.667603 26 6 0 0.309124 6.531081 11.632151 27 6 0 -0.038389 7.064061 12.863082 28 6 0 0.260181 8.402483 13.146028 29 6 0 0.906501 9.198333 12.194132 30 6 0 1.248317 8.654688 10.964911 31 6 0 -0.097602 8.960151 14.422284 32 1 0 4.195783 5.665604 0.400361 33 1 0 6.012071 8.815945 2.438663 34 1 0 0.832066 6.462213 4.716973 35 1 0 -0.482237 10.433428 4.558872 36 1 0 3.700063 8.372138 6.689695 37 1 0 0.432991 4.739040 9.343485 38 1 0 0.080808 5.490769 11.427746 39 1 0 -0.535692 6.451501 13.606492 40 1 0 1.135654 10.233666 12.420234 41 1 0 1.748411 9.261536 10.219674 42 1 0 5.324495 8.148034 4.821126 43 1 0 5.582418 6.391115 4.947665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134870 0.000000 3 F 5.944817 5.280313 0.000000 4 O 2.826524 4.927546 4.195798 0.000000 5 H 3.701278 5.055243 4.279794 0.977938 0.000000 6 N 7.612590 7.013874 3.892640 4.854502 4.166810 7 N 5.593439 5.942249 3.870256 2.772735 1.976624 8 N 5.646329 6.169954 2.860616 2.971603 2.557203 9 N 2.567059 5.629401 5.370507 4.193791 5.144618 10 N 9.353077 11.726960 12.337004 11.738505 12.701718 11 C 6.848457 6.469870 4.318199 4.051461 3.210103 12 C 6.916414 6.805941 2.895572 4.280480 3.815601 13 C 4.689030 6.137257 2.741570 2.421638 2.518334 14 C 3.349416 4.911022 2.961328 1.379283 1.911733 15 C 3.676292 3.695362 2.420390 2.480406 2.912638 16 C 3.535432 2.338431 3.597203 2.803580 3.117889 17 C 4.640572 1.341720 3.985145 4.127923 4.330759 18 C 5.572486 2.407077 3.566865 5.045602 5.289914 19 C 5.773578 3.572267 2.345816 4.840817 5.066474 20 C 5.094724 4.064138 1.349370 3.786446 4.022641 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002237 4.688281 2.898308 3.849887 23 C 1.714104 5.961014 7.070974 4.494005 5.399122 24 C 2.543285 6.134702 6.683569 4.928244 5.885723 25 C 3.989035 7.159483 7.746114 6.384387 7.345325 26 C 4.700847 8.043557 9.080936 7.345644 8.292876 27 C 6.077103 9.128250 10.132421 8.680919 9.635010 28 C 6.764073 9.419010 10.026171 9.153871 10.116781 29 C 6.302149 8.688219 8.843687 8.413759 9.367729 30 C 4.985759 7.541180 7.623092 7.028314 7.981116 31 C 8.197643 10.681120 11.290915 10.584884 11.548036 32 H 7.360798 6.717678 5.275521 4.631332 3.697185 33 H 7.418283 7.314779 2.687963 4.966172 4.656109 34 H 2.936115 2.588814 4.474385 2.435612 2.755842 35 H 6.185889 2.680740 4.498896 6.012698 6.307548 36 H 3.745445 5.610559 3.080396 3.329106 4.065247 37 H 2.444491 6.546518 8.100848 5.261272 6.108593 38 H 4.422120 8.059084 9.409095 7.195777 8.110513 39 H 6.774931 9.894849 11.146116 9.473106 10.414458 40 H 7.129965 9.164726 8.994827 9.036124 9.973199 41 H 4.922913 7.117922 6.701614 6.583944 7.509744 42 H 5.271671 6.514892 2.260440 3.356464 3.553950 43 H 4.716606 6.957901 3.798358 2.586869 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142382 0.000000 10 N 15.681862 14.229941 13.668327 7.617301 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414434 12 C 1.322135 2.198687 1.341038 7.191101 14.596196 13 C 3.609407 2.432117 1.454894 4.900123 12.347569 14 C 4.488321 2.865571 2.438041 3.775603 11.377517 15 C 4.917388 3.695343 3.265282 3.602126 10.981508 16 C 5.557676 4.185539 4.194385 4.011358 11.117151 17 C 6.127746 5.116494 5.115265 4.810177 11.356315 18 C 6.369736 5.772511 5.471323 5.080393 11.223545 19 C 5.583404 5.244817 4.673855 5.042162 11.453334 20 C 4.690085 4.166725 3.464500 4.533722 11.497220 21 C 5.776262 4.323719 3.754439 2.409987 9.955405 22 C 7.085750 5.389728 5.042054 1.300424 8.874953 23 C 9.194679 7.251692 7.177712 2.308152 7.766229 24 C 9.302227 7.562096 7.249998 1.377838 6.863455 25 C 10.629270 8.974492 8.577368 2.459843 5.388396 26 C 11.808561 10.035737 9.744027 3.742485 4.831460 27 C 13.042868 11.337612 10.979405 4.880763 3.508986 28 C 13.214215 11.682645 11.180507 5.072721 2.596002 29 C 12.182208 10.795962 10.189928 4.225592 3.509295 30 C 10.854244 9.421499 8.848584 2.839422 4.832774 31 C 14.575611 13.091302 12.553173 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170888 33 H 2.152953 3.226296 2.128883 7.333706 14.511346 34 H 5.897096 4.202785 4.476225 4.100120 11.196727 35 H 7.409096 6.856485 6.551596 5.490659 10.939635 36 H 6.017325 4.869778 4.028285 2.569642 9.721758 37 H 10.054443 8.029104 8.069651 3.351579 7.731190 38 H 11.850258 9.949164 9.792950 4.098172 5.634814 39 H 13.955195 12.178193 11.885004 5.846533 3.488493 40 H 12.501467 11.272623 10.566464 4.859363 3.489096 41 H 10.075240 8.793133 8.119341 2.464873 5.650918 42 H 3.931895 3.305288 2.070069 4.944818 12.131390 43 H 4.146459 2.795830 2.086341 5.124138 12.450999 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633011 4.123482 2.682264 1.560292 0.000000 16 C 5.030238 5.058321 3.891180 2.586489 1.481837 17 C 5.725681 5.740978 4.981284 3.820166 2.454485 18 C 6.271932 5.857490 5.295032 4.365229 2.817961 19 C 5.713434 4.910291 4.480469 3.866198 2.422313 20 C 4.787934 3.853595 3.152907 2.665627 1.472106 21 C 5.473349 4.790332 2.596709 1.470019 1.577046 22 C 6.611664 6.176021 3.880865 2.616200 2.672096 23 C 8.507387 8.406297 6.081961 4.784122 4.869901 24 C 8.798352 8.378461 6.035652 4.829424 4.724493 25 C 10.197683 9.648480 7.314647 6.184704 5.966086 26 C 11.283476 10.872622 8.496810 7.330635 7.183727 27 C 12.575691 12.064517 9.701490 8.582106 8.362377 28 C 12.883262 12.165425 9.875681 8.846308 8.508239 29 C 11.955079 11.094508 8.888470 7.933242 7.519078 30 C 10.589730 9.789807 7.559271 6.561998 6.185602 31 C 14.282477 13.504308 11.238021 10.244413 9.870472 32 H 1.080344 3.137247 4.463871 4.874699 5.396124 33 H 3.152567 1.080367 2.872637 4.071177 4.444126 34 H 5.140152 5.498982 4.171110 2.766753 2.224460 35 H 7.335202 6.905262 6.325662 5.357361 3.799883 36 H 5.941484 4.880473 2.758627 2.181824 2.210454 37 H 9.280175 9.329312 7.023677 5.723078 5.842969 38 H 11.212139 10.988969 8.597663 7.384308 7.353550 39 H 13.429303 13.006035 10.618754 9.477084 9.300823 40 H 12.384485 11.373778 9.273082 8.416221 7.922914 41 H 9.912766 8.976154 6.844136 5.936566 5.481731 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901383 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635818 3.734201 4.061906 3.636024 2.650331 22 C 3.089251 4.138359 4.658949 4.589425 3.875577 23 C 4.716439 5.575383 6.319399 6.622354 6.135454 24 C 4.823225 5.569138 6.005631 6.185518 5.771764 25 C 6.079787 6.650981 6.899469 7.103552 6.838598 26 C 7.148165 7.703299 8.065759 8.383503 8.141308 27 C 8.356144 8.808208 9.037605 9.355351 9.204781 28 C 8.637548 8.994285 8.997968 9.221558 9.153033 29 C 7.788328 8.122626 7.979089 8.084410 8.025656 30 C 6.477104 6.911293 6.863633 6.943106 6.785709 31 C 10.003777 10.288761 10.209192 10.437015 10.436836 32 H 5.549823 6.165063 6.837412 6.435412 5.622485 33 H 5.552825 6.155692 6.029560 4.912443 3.901323 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390087 4.380177 3.704261 2.727366 37 H 5.537897 6.339840 7.173452 7.582869 7.140238 38 H 7.195922 7.822323 8.368385 8.753557 8.450821 39 H 9.216447 9.667437 9.968987 10.346935 10.199023 40 H 8.287922 8.536680 8.212647 8.232569 8.247290 41 H 5.932916 6.345781 6.148193 6.087733 5.927000 42 H 4.315276 5.254618 5.273155 4.257593 2.956523 43 H 4.670777 5.865173 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020650 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207411 4.267472 2.792395 29 C 6.488826 5.518159 4.955098 3.765076 2.422232 30 C 5.126979 4.131839 3.774128 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230390 32 H 6.299053 7.326563 9.052292 9.464429 10.893415 33 H 5.004857 6.456660 8.791253 8.601194 9.775387 34 H 2.959507 3.056489 4.259518 4.668583 6.013089 35 H 4.878538 5.282695 6.697702 6.297054 7.005673 36 H 1.085497 2.132421 4.487383 3.914009 4.948106 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296663 4.842524 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950414 6.155819 5.898600 4.635086 3.406621 41 H 4.470068 3.733625 4.042126 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201093 7.347414 43 H 3.086803 4.116134 6.092356 6.138940 7.417119 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916722 13.236438 13.617324 12.743334 11.368021 33 H 11.057325 12.179723 12.161532 11.017360 9.768125 34 H 6.935265 8.214560 8.668372 7.962399 6.634526 35 H 8.117010 8.972711 8.855235 7.858196 6.869940 36 H 6.270234 7.334698 7.315597 6.227793 4.936433 37 H 2.909424 4.244465 5.282994 5.313727 4.315795 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611536 9.726693 9.747616 8.659273 7.390400 43 H 8.515256 9.731400 9.979227 9.069507 7.753415 31 32 33 34 35 31 C 0.000000 32 H 15.030020 0.000000 33 H 13.451991 4.168720 0.000000 34 H 10.064642 5.530128 6.128883 0.000000 35 H 9.980250 7.868242 7.020511 4.186041 0.000000 36 H 8.634868 6.864895 4.859384 3.970497 5.126495 37 H 6.625218 9.746619 9.768513 4.953099 7.493746 38 H 4.586469 11.771440 11.271215 6.822211 8.481058 39 H 2.674091 14.050138 13.159947 8.994133 9.885243 40 H 2.674128 13.217751 11.199158 8.582322 8.028605 41 H 4.600057 10.739612 8.883776 6.241443 6.196274 42 H 11.056260 5.194190 2.568072 4.799454 6.245794 43 H 11.341560 4.809063 3.515607 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621966 2.243497 0.000000 39 H 8.335020 4.695115 2.459677 0.000000 40 H 6.548325 6.336485 4.959114 4.301788 0.000000 41 H 4.130463 4.790721 4.296396 4.958221 2.482534 42 H 2.486072 7.483300 8.843345 10.695919 8.924276 43 H 3.240738 6.969160 8.548087 10.602368 9.506746 41 42 43 41 H 0.000000 42 H 6.570585 0.000000 43 H 7.122711 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276223 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479767280 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000011 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2233 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000000140 -0.000001085 2 9 0.000000049 0.000001517 0.000000036 3 9 0.000000200 0.000001379 0.000000994 4 8 0.000000002 0.000000887 -0.000000895 5 1 0.000000021 0.000001315 -0.000000941 6 7 0.000000217 0.000002680 -0.000000044 7 7 0.000000065 0.000001930 -0.000000642 8 7 0.000000123 0.000001691 -0.000000143 9 7 0.000000024 -0.000000740 -0.000000089 10 7 -0.000000139 -0.000003833 0.000000765 11 6 0.000000172 0.000002602 -0.000000456 12 6 0.000000082 0.000001971 0.000000164 13 6 0.000000009 0.000000982 -0.000000108 14 6 -0.000000018 0.000000788 -0.000000267 15 6 -0.000000031 0.000000894 0.000000270 16 6 0.000000107 0.000001177 -0.000000054 17 6 0.000000221 0.000001282 0.000000331 18 6 0.000000069 0.000001304 0.000000931 19 6 0.000000225 0.000001341 0.000001159 20 6 0.000000157 0.000001060 0.000000866 21 6 -0.000000037 0.000000254 -0.000000002 22 6 -0.000000024 -0.000000192 -0.000000278 23 6 -0.000000133 -0.000000894 -0.000000992 24 6 -0.000000126 -0.000001073 -0.000000378 25 6 -0.000000135 -0.000001665 -0.000000152 26 6 -0.000000185 -0.000002129 -0.000000559 27 6 -0.000000203 -0.000002585 -0.000000249 28 6 -0.000000132 -0.000002823 0.000000296 29 6 -0.000000094 -0.000002396 0.000000751 30 6 -0.000000075 -0.000001858 0.000000457 31 6 -0.000000191 -0.000003423 0.000000573 32 1 0.000000116 0.000002935 -0.000000820 33 1 0.000000163 0.000001896 0.000000683 34 1 0.000000019 0.000001122 -0.000000561 35 1 0.000000191 0.000001194 0.000001228 36 1 0.000000033 0.000000021 0.000000413 37 1 -0.000000194 -0.000001072 -0.000001384 38 1 -0.000000217 -0.000001991 -0.000001026 39 1 -0.000000236 -0.000002979 -0.000000608 40 1 -0.000000048 -0.000002520 0.000001193 41 1 -0.000000018 -0.000001506 0.000000738 42 1 0.000000080 0.000000836 0.000000346 43 1 0.000000016 0.000000761 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000040 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 85 106 108 113 114 178 DE= -2.27D-11 DEPred=-1.94D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00034 0.00071 0.00310 0.00326 0.00654 Eigenvalues --- 0.00961 0.01283 0.01509 0.01614 0.01717 Eigenvalues --- 0.01806 0.01881 0.01943 0.01978 0.02055 Eigenvalues --- 0.02093 0.02105 0.02144 0.02151 0.02175 Eigenvalues --- 0.02193 0.02205 0.02236 0.02282 0.02358 Eigenvalues --- 0.02520 0.02538 0.02605 0.02736 0.02852 Eigenvalues --- 0.03054 0.03405 0.04175 0.05248 0.05569 Eigenvalues --- 0.05786 0.05883 0.06651 0.06821 0.07569 Eigenvalues --- 0.07852 0.07984 0.09145 0.10275 0.12031 Eigenvalues --- 0.12852 0.13673 0.14463 0.14773 0.15688 Eigenvalues --- 0.15931 0.15948 0.15994 0.16010 0.16022 Eigenvalues --- 0.16092 0.17392 0.18575 0.19666 0.20699 Eigenvalues --- 0.21625 0.21967 0.22582 0.23000 0.23215 Eigenvalues --- 0.23870 0.24084 0.24427 0.24722 0.24809 Eigenvalues --- 0.25785 0.26046 0.26742 0.27392 0.28798 Eigenvalues --- 0.29758 0.30458 0.31149 0.31987 0.32674 Eigenvalues --- 0.33118 0.34344 0.34374 0.34670 0.34920 Eigenvalues --- 0.34982 0.35294 0.35381 0.35413 0.35439 Eigenvalues --- 0.35482 0.35528 0.35640 0.35815 0.35947 Eigenvalues --- 0.36179 0.37187 0.39776 0.40447 0.41944 Eigenvalues --- 0.42494 0.44866 0.45091 0.45778 0.45929 Eigenvalues --- 0.47034 0.47547 0.47975 0.49870 0.50720 Eigenvalues --- 0.51288 0.51420 0.52188 0.52591 0.54016 Eigenvalues --- 0.55060 0.55962 0.57524 0.59604 0.63370 Eigenvalues --- 0.64341 0.71004 1.30463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.93636183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.37387648D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 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2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 -0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11754 -0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00445 D96 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13204 -0.00000 0.00000 0.00000 0.00000 3.13204 D100 -0.00631 -0.00000 0.00000 0.00000 0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D103 3.13719 -0.00000 0.00000 0.00000 0.00000 3.13720 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.384469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636797 5.304919 7.292599 2 9 0 -1.112300 7.928973 3.839518 3 9 0 3.889942 9.619465 3.879570 4 8 0 3.111868 5.625455 4.902896 5 1 0 3.255953 5.387752 3.965293 6 7 0 5.261690 7.451507 0.951945 7 7 0 4.353228 6.048879 2.459984 8 7 0 4.952821 7.085660 3.083794 9 7 0 2.052624 7.543061 8.479021 10 7 0 -0.385634 9.409278 15.450057 11 6 0 4.561694 6.314312 1.182970 12 6 0 5.485938 7.911078 2.171185 13 6 0 4.938223 7.172758 4.536005 14 6 0 3.537390 6.927703 5.062594 15 6 0 2.418954 8.007004 4.925729 16 6 0 1.062353 7.512997 4.591918 17 6 0 0.117073 8.365599 4.152907 18 6 0 0.347543 9.796726 4.257098 19 6 0 1.635723 10.182274 4.202982 20 6 0 2.660514 9.346062 4.363883 21 6 0 3.072393 7.578964 6.295717 22 6 0 2.291713 6.919482 7.363187 23 6 0 1.000682 5.525887 8.868887 24 6 0 1.320318 6.766167 9.349999 25 6 0 0.952465 7.318225 10.667610 26 6 0 0.309066 6.531101 11.632139 27 6 0 -0.038432 7.064081 12.863073 28 6 0 0.260206 8.402483 13.146044 29 6 0 0.906578 9.198313 12.194165 30 6 0 1.248379 8.654668 10.964941 31 6 0 -0.097559 8.960151 14.422304 32 1 0 4.195799 5.665623 0.400368 33 1 0 6.012060 8.815973 2.438681 34 1 0 0.832069 6.462195 4.716978 35 1 0 -0.482275 10.433391 4.558765 36 1 0 3.700041 8.372149 6.689697 37 1 0 0.432989 4.739033 9.343488 38 1 0 0.080693 5.490805 11.427716 39 1 0 -0.535778 6.451538 13.606469 40 1 0 1.135782 10.233631 12.420285 41 1 0 1.748513 9.261501 10.219718 42 1 0 5.324488 8.148048 4.821143 43 1 0 5.582415 6.391129 4.947676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134877 0.000000 3 F 5.944807 5.280321 0.000000 4 O 2.826528 4.927531 4.195797 0.000000 5 H 3.701282 5.055221 4.279800 0.977938 0.000000 6 N 7.612594 7.013829 3.892650 4.854505 4.166814 7 N 5.593446 5.942210 3.870265 2.772739 1.976628 8 N 5.646335 6.169926 2.860620 2.971605 2.557205 9 N 2.567058 5.629446 5.370488 4.193791 5.144618 10 N 9.353081 11.727061 12.336973 11.738503 12.701718 11 C 6.848463 6.469820 4.318210 4.051464 3.210108 12 C 6.916417 6.805909 2.895577 4.280481 3.815604 13 C 4.689034 6.137245 2.741564 2.421637 2.518331 14 C 3.349418 4.911015 2.961321 1.379283 1.911733 15 C 3.676290 3.695361 2.420390 2.480409 2.912643 16 C 3.535430 2.338431 3.597209 2.803575 3.117885 17 C 4.640580 1.341721 3.985151 4.127914 4.330744 18 C 5.572501 2.407077 3.566867 5.045597 5.289901 19 C 5.773588 3.572269 2.345816 4.840815 5.066467 20 C 5.094723 4.064139 1.349371 3.786445 4.022641 21 C 2.868099 4.864882 3.266466 2.399522 3.204056 22 C 1.743763 5.002261 4.688265 2.898308 3.849888 23 C 1.714104 5.961046 7.070961 4.494008 5.399126 24 C 2.543285 6.134750 6.683552 4.928246 5.885726 25 C 3.989036 7.159547 7.746093 6.384389 7.345327 26 C 4.700851 8.043586 9.080914 7.345652 8.292883 27 C 6.077107 9.128296 10.132396 8.680925 9.635017 28 C 6.764076 9.419098 10.026144 9.153871 10.116782 29 C 6.302150 8.688339 8.843660 8.413753 9.367725 30 C 4.985758 7.541293 7.623068 7.028308 7.981113 31 C 8.197646 10.681216 11.290886 10.584883 11.548037 32 H 7.360804 6.717620 5.275534 4.631336 3.697190 33 H 7.418284 7.314754 2.687964 4.966173 4.656111 34 H 2.936103 2.588811 4.474393 2.435608 2.755843 35 H 6.185914 2.680739 4.498895 6.012698 6.307538 36 H 3.745446 5.610575 3.080369 3.329104 4.065245 37 H 2.444489 6.546550 8.100836 5.261274 6.108596 38 H 4.422127 8.059072 9.409077 7.195793 8.110527 39 H 6.774937 9.894874 11.146090 9.473116 10.414468 40 H 7.129964 9.164873 8.994799 9.036114 9.973192 41 H 4.922910 7.118064 6.701592 6.583932 7.509736 42 H 5.271674 6.514892 2.260432 3.356463 3.553949 43 H 4.716610 6.957886 3.798351 2.586863 2.717400 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614694 6.142381 0.000000 10 N 15.681849 14.229937 13.668313 7.617297 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414429 12 C 1.322135 2.198687 1.341038 7.191097 14.596177 13 C 3.609407 2.432116 1.454894 4.900120 12.347550 14 C 4.488320 2.865572 2.438042 3.775602 11.377510 15 C 4.917386 3.695344 3.265285 3.602128 10.981511 16 C 5.557663 4.185528 4.194377 4.011372 11.117182 17 C 6.127708 5.116463 5.115243 4.810217 11.356389 18 C 6.369688 5.772477 5.471299 5.080446 11.223635 19 C 5.583365 5.244791 4.673836 5.042198 11.453388 20 C 4.690072 4.166717 3.464494 4.533729 11.497229 21 C 5.776259 4.323719 3.754438 2.409987 9.955398 22 C 7.085749 5.389730 5.042055 1.300423 8.874950 23 C 9.194682 7.251698 7.177716 2.308152 7.766234 24 C 9.302227 7.562100 7.249999 1.377838 6.863455 25 C 10.629268 8.974495 8.577366 2.459842 5.388396 26 C 11.808564 10.035747 9.744034 3.742487 4.831461 27 C 13.042867 11.337618 10.979407 4.880763 3.508986 28 C 13.214206 11.682644 11.180498 5.072718 2.596001 29 C 12.182194 10.795954 10.189910 4.225586 3.509295 30 C 10.854232 9.421493 8.848568 2.839415 4.832774 31 C 14.575601 13.091299 12.553162 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170888 33 H 2.152953 3.226296 2.128882 7.333700 14.511320 34 H 5.897097 4.202787 4.476226 4.100121 11.196745 35 H 7.409043 6.856451 6.551573 5.490731 10.939762 36 H 6.017320 4.869776 4.028282 2.569640 9.721743 37 H 10.054445 8.029110 8.069654 3.351580 7.731204 38 H 11.850269 9.949182 9.792969 4.098179 5.634813 39 H 13.955198 12.178204 11.885013 5.846535 3.488494 40 H 12.501447 11.272609 10.566437 4.859355 3.489095 41 H 10.075223 8.793120 8.119316 2.464862 5.650917 42 H 3.931896 3.305288 2.070069 4.944814 12.131365 43 H 4.146461 2.795827 2.086341 5.124136 12.450978 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633010 4.123482 2.682269 1.560295 0.000000 16 C 5.030224 5.058312 3.891176 2.586486 1.481836 17 C 5.725640 5.740951 4.981276 3.820162 2.454485 18 C 6.271885 5.857457 5.295029 4.365231 2.817963 19 C 5.713397 4.910263 4.480468 3.866200 2.422316 20 C 4.787922 3.853585 3.152908 2.665627 1.472106 21 C 5.473348 4.790329 2.596711 1.470019 1.577044 22 C 6.611665 6.176019 3.880866 2.616201 2.672096 23 C 8.507393 8.406299 6.081963 4.784124 4.869901 24 C 8.798355 8.378459 6.035651 4.829425 4.724494 25 C 10.197684 9.648475 7.314643 6.184703 5.966088 26 C 11.283482 10.872625 8.496819 7.330641 7.183722 27 C 12.575695 12.064515 9.701493 8.582108 8.362373 28 C 12.883260 12.165413 9.875668 8.846303 8.508242 29 C 11.955072 11.094487 8.888445 7.933231 7.519087 30 C 10.589725 9.789789 7.559247 6.561988 6.185612 31 C 14.282473 13.504292 11.238006 10.244407 9.870474 32 H 1.080343 3.137247 4.463871 4.874700 5.396122 33 H 3.152567 1.080367 2.872638 4.071176 4.444125 34 H 5.140153 5.498983 4.171109 2.766750 2.224459 35 H 7.335150 6.905227 6.325665 5.357368 3.799887 36 H 5.941480 4.880468 2.758627 2.181822 2.210452 37 H 9.280181 9.329313 7.023677 5.723079 5.842969 38 H 11.212152 10.988983 8.597688 7.384322 7.353541 39 H 13.429310 13.006038 10.618764 9.477090 9.300815 40 H 12.384473 11.373749 9.273045 8.416205 7.922927 41 H 9.912755 8.976128 6.844099 5.936550 5.481750 42 H 4.144966 2.665426 1.087058 2.177444 2.910835 43 H 3.901382 3.166774 1.093344 2.117368 3.552326 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368357 1.345728 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734213 4.061926 3.636040 2.650332 22 C 3.089258 4.138382 4.658982 4.589448 3.875581 23 C 4.716447 5.575410 6.319435 6.622378 6.135457 24 C 4.823239 5.569178 6.005682 6.185552 5.771770 25 C 6.079806 6.651032 6.899533 7.103593 6.838605 26 C 7.148166 7.703321 8.065793 8.383523 8.141306 27 C 8.356151 8.808242 9.037651 9.355378 9.204780 28 C 8.637574 8.994351 8.998049 9.221608 9.153041 29 C 7.788371 8.122719 7.979201 8.084481 8.025674 30 C 6.477147 6.911383 6.863742 6.943177 6.785729 31 C 10.003806 10.288832 10.209279 10.437068 10.436844 32 H 5.549808 6.165016 6.837357 6.435371 5.622471 33 H 5.552817 6.155671 6.029533 4.912420 3.901315 34 H 1.082984 2.110057 3.400787 3.840448 3.432867 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477961 4.390103 4.380205 3.704283 2.727367 37 H 5.537904 6.339867 7.173487 7.582891 7.140241 38 H 7.195905 7.822315 8.368388 8.753558 8.450811 39 H 9.216444 9.667454 9.969016 10.346950 10.199017 40 H 8.287978 8.536794 8.212784 8.232657 8.247315 41 H 5.932977 6.345899 6.148335 6.087829 5.927031 42 H 4.315279 5.254621 5.273165 4.257603 2.956532 43 H 4.670772 5.865164 6.283221 5.523018 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889514 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539725 1.475189 0.000000 26 C 6.100115 4.722889 3.020654 2.507200 1.401372 27 C 7.285088 5.974884 4.404466 3.778445 2.422091 28 C 7.450742 6.306167 5.207416 4.267473 2.792396 29 C 6.488817 5.518154 4.955103 3.765076 2.422232 30 C 5.126970 4.131834 3.774131 2.485890 1.400732 31 C 8.831630 7.726842 6.621234 5.705455 4.230390 32 H 6.299051 7.326565 9.052299 9.464433 10.893418 33 H 5.004853 6.456657 8.791253 8.601190 9.775378 34 H 2.959500 3.056484 4.259514 4.668584 6.013094 35 H 4.878568 5.282740 6.697754 6.297126 7.005763 36 H 1.085497 2.132420 4.487383 3.914008 4.948102 37 H 4.931589 3.482930 1.080121 2.212842 2.945400 38 H 6.296673 4.842533 2.719415 2.734982 2.162686 39 H 8.230254 6.869661 5.065789 4.654205 3.406304 40 H 6.950400 6.155811 5.898605 4.635086 3.406622 41 H 4.470054 3.733616 4.042129 2.677023 2.147235 42 H 2.751392 4.143560 6.477288 6.201090 7.347406 43 H 3.086806 4.116135 6.092357 6.138939 7.417114 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916729 13.236443 13.617325 12.743333 11.368020 33 H 11.057326 12.179718 12.161514 11.017332 9.768101 34 H 6.935253 8.214555 8.668385 7.962426 6.634553 35 H 8.117063 8.972780 8.855349 7.858350 6.870088 36 H 6.270239 7.334698 7.315585 6.227772 4.936413 37 H 2.909430 4.244475 5.283005 5.313739 4.315804 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611542 9.726692 9.747598 8.659241 7.390371 43 H 8.515271 9.731408 9.979213 9.069473 7.753383 31 32 33 34 35 31 C 0.000000 32 H 15.030021 0.000000 33 H 13.451968 4.168720 0.000000 34 H 10.064658 5.530129 6.128884 0.000000 35 H 9.980373 7.868179 7.020483 4.186040 0.000000 36 H 8.634854 6.864891 4.859378 3.970492 5.126534 37 H 6.625231 9.746625 9.768512 4.953095 7.493797 38 H 4.586468 11.771451 11.271229 6.822182 8.481072 39 H 2.674091 14.050145 13.159948 8.994119 9.885290 40 H 2.674128 13.217746 11.199119 8.582361 8.028793 41 H 4.600056 10.739608 8.883742 6.241485 6.196461 42 H 11.056238 5.194191 2.568074 4.799456 6.245809 43 H 11.341541 4.809061 3.515611 4.756475 7.298739 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621982 2.243497 0.000000 39 H 8.335025 4.695123 2.459676 0.000000 40 H 6.548296 6.336498 4.959114 4.301788 0.000000 41 H 4.130430 4.790730 4.296397 4.958221 2.482533 42 H 2.486071 7.483298 8.843367 10.695926 8.924230 43 H 3.240743 6.969159 8.548125 10.602388 9.506695 41 42 43 41 H 0.000000 42 H 6.570540 0.000000 43 H 7.122659 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276210 0.0637679 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471178476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000035 -0.000026 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3294 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000266 -0.000001121 2 9 0.000000184 0.000001605 0.000000139 3 9 0.000000108 0.000001191 0.000000925 4 8 -0.000000029 0.000000919 -0.000000841 5 1 -0.000000068 0.000001354 -0.000001089 6 7 0.000000199 0.000002657 0.000000088 7 7 -0.000000056 0.000001925 -0.000000528 8 7 -0.000000056 0.000001532 -0.000000159 9 7 -0.000000123 -0.000000772 0.000000091 10 7 -0.000000203 -0.000003875 0.000000787 11 6 0.000000157 0.000002639 -0.000000371 12 6 0.000000135 0.000002088 0.000000140 13 6 0.000000077 0.000000998 -0.000000146 14 6 -0.000000124 0.000000797 -0.000000131 15 6 0.000000384 0.000000980 -0.000000271 16 6 -0.000000103 0.000001023 -0.000000092 17 6 0.000000050 0.000001394 0.000000194 18 6 0.000000425 0.000001224 0.000001006 19 6 0.000000013 0.000001526 0.000001187 20 6 0.000000098 0.000000996 0.000000958 21 6 0.000000251 0.000000237 0.000000226 22 6 -0.000000115 -0.000000313 -0.000000314 23 6 -0.000000099 -0.000000568 -0.000001102 24 6 -0.000000052 -0.000001134 -0.000000384 25 6 -0.000000069 -0.000001748 -0.000000133 26 6 -0.000000102 -0.000001950 -0.000000629 27 6 -0.000000088 -0.000002743 -0.000000348 28 6 -0.000000178 -0.000002835 0.000000320 29 6 -0.000000116 -0.000002414 0.000000664 30 6 -0.000000115 -0.000001813 0.000000441 31 6 -0.000000192 -0.000003255 0.000000622 32 1 0.000000149 0.000002907 -0.000000821 33 1 0.000000193 0.000001984 0.000000685 34 1 0.000000040 0.000000976 -0.000000630 35 1 0.000000181 0.000001161 0.000001271 36 1 -0.000000038 0.000000111 0.000000412 37 1 -0.000000171 -0.000000978 -0.000001228 38 1 -0.000000222 -0.000002112 -0.000001136 39 1 -0.000000241 -0.000002978 -0.000000603 40 1 -0.000000064 -0.000002492 0.000001213 41 1 -0.000000076 -0.000001586 0.000000815 42 1 0.000000041 0.000000859 0.000000334 43 1 0.000000050 0.000000751 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003875 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000101 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 85 106 108 113 114 144 179 DE= -1.82D-12 DEPred=-1.38D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00008 0.00125 0.00261 0.00309 0.00698 Eigenvalues --- 0.01004 0.01336 0.01518 0.01610 0.01744 Eigenvalues --- 0.01829 0.01889 0.01938 0.01994 0.02060 Eigenvalues --- 0.02093 0.02119 0.02145 0.02158 0.02175 Eigenvalues --- 0.02196 0.02207 0.02242 0.02291 0.02368 Eigenvalues --- 0.02511 0.02540 0.02616 0.02746 0.02925 Eigenvalues --- 0.03020 0.03553 0.04293 0.05218 0.05583 Eigenvalues --- 0.05814 0.05901 0.06676 0.06827 0.07564 Eigenvalues --- 0.07835 0.08410 0.09150 0.10606 0.12303 Eigenvalues --- 0.13036 0.13702 0.14466 0.14700 0.15662 Eigenvalues --- 0.15945 0.15959 0.15996 0.16013 0.16043 Eigenvalues --- 0.16113 0.17468 0.18571 0.20065 0.20815 Eigenvalues --- 0.21929 0.22217 0.22583 0.22863 0.23306 Eigenvalues --- 0.23974 0.24299 0.24566 0.24796 0.25008 Eigenvalues --- 0.25920 0.26480 0.27017 0.27578 0.28719 Eigenvalues --- 0.29997 0.30446 0.31141 0.32000 0.32618 Eigenvalues --- 0.33094 0.34377 0.34438 0.34662 0.34923 Eigenvalues --- 0.35023 0.35292 0.35398 0.35439 0.35469 Eigenvalues --- 0.35498 0.35603 0.35667 0.35820 0.35948 Eigenvalues --- 0.36193 0.37381 0.39706 0.40109 0.41998 Eigenvalues --- 0.42537 0.44294 0.45212 0.45825 0.45953 Eigenvalues --- 0.47285 0.47415 0.47893 0.49789 0.50504 Eigenvalues --- 0.50977 0.51423 0.52104 0.52405 0.54121 Eigenvalues --- 0.55086 0.56042 0.57454 0.59746 0.62580 Eigenvalues --- 0.64240 0.69626 1.30223 Eigenvalue 1 is 7.91D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.49949 0.48940 0.48293 0.47284 0.06635 D83 D90 D99 D25 D24 1 0.05813 0.05631 -0.05354 0.05234 0.05151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.01695353D-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: 0.23529 0.76471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 -0.00000 0.00000 -0.00000 0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 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0.00000 -0.00000 2.51791 R32 2.79262 -0.00000 -0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 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0.01365 D91 0.00569 -0.00000 0.00000 -0.00000 0.00000 0.00569 D92 -3.12916 -0.00000 0.00001 -0.00000 0.00000 -3.12916 D93 3.13595 -0.00000 -0.00000 0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D95 -0.00445 -0.00000 -0.00000 0.00000 -0.00000 -0.00445 D96 3.13837 0.00000 -0.00000 -0.00000 -0.00000 3.13836 D97 -0.00291 0.00000 -0.00000 0.00000 -0.00000 -0.00291 D98 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13204 0.00000 -0.00000 -0.00000 -0.00000 3.13204 D100 -0.00631 0.00000 -0.00000 -0.00000 -0.00000 -0.00631 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 -0.00000 0.00000 -0.00000 3.13719 D104 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D105 0.00239 0.00000 0.00000 -0.00000 0.00000 0.00239 D106 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.594384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636770 5.304934 7.292586 2 9 0 -1.112306 7.929004 3.839526 3 9 0 3.889941 9.619462 3.879545 4 8 0 3.111860 5.625457 4.902895 5 1 0 3.255949 5.387751 3.965293 6 7 0 5.261707 7.451481 0.951947 7 7 0 4.353239 6.048861 2.459991 8 7 0 4.952826 7.085648 3.083797 9 7 0 2.052621 7.543067 8.479017 10 7 0 -0.385631 9.409259 15.450066 11 6 0 4.561713 6.314285 1.182977 12 6 0 5.485946 7.911062 2.171186 13 6 0 4.938220 7.172756 4.536007 14 6 0 3.537385 6.927704 5.062591 15 6 0 2.418955 8.007007 4.925717 16 6 0 1.062350 7.513007 4.591907 17 6 0 0.117072 8.365620 4.152912 18 6 0 0.347550 9.796745 4.257118 19 6 0 1.635732 10.182286 4.202994 20 6 0 2.660519 9.346065 4.363877 21 6 0 3.072387 7.578969 6.295711 22 6 0 2.291701 6.919490 7.363180 23 6 0 1.000662 5.525901 8.868877 24 6 0 1.320311 6.766176 9.349994 25 6 0 0.952465 7.318228 10.667608 26 6 0 0.309107 6.531087 11.632151 27 6 0 -0.038390 7.064062 12.863088 28 6 0 0.260209 8.402475 13.146048 29 6 0 0.906541 9.198321 12.194156 30 6 0 1.248341 8.654681 10.964929 31 6 0 -0.097556 8.960137 14.422310 32 1 0 4.195826 5.665590 0.400377 33 1 0 6.012063 8.815960 2.438678 34 1 0 0.832063 6.462205 4.716955 35 1 0 -0.482262 10.433411 4.558798 36 1 0 3.700033 8.372154 6.689693 37 1 0 0.432958 4.739054 9.343476 38 1 0 0.080767 5.490782 11.427736 39 1 0 -0.535704 6.451505 13.606494 40 1 0 1.135716 10.233647 12.420269 41 1 0 1.748445 9.261526 10.219696 42 1 0 5.324483 8.148048 4.821140 43 1 0 5.582412 6.391130 4.947686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134860 0.000000 3 F 5.944811 5.280315 0.000000 4 O 2.826526 4.927541 4.195799 0.000000 5 H 3.701280 5.055238 4.279799 0.977938 0.000000 6 N 7.612590 7.013856 3.892648 4.854502 4.166810 7 N 5.593443 5.942242 3.870267 2.772737 1.976626 8 N 5.646333 6.169943 2.860620 2.971604 2.557202 9 N 2.567059 5.629439 5.370503 4.193789 5.144618 10 N 9.353078 11.727057 12.337004 11.738502 12.701718 11 C 6.848460 6.469857 4.318211 4.051462 3.210104 12 C 6.916415 6.805924 2.895574 4.280479 3.815600 13 C 4.689036 6.137252 2.741569 2.421638 2.518332 14 C 3.349417 4.911019 2.961326 1.379283 1.911733 15 C 3.676286 3.695362 2.420390 2.480407 2.912640 16 C 3.535423 2.338431 3.597205 2.803578 3.117889 17 C 4.640564 1.341720 3.985147 4.127920 4.330757 18 C 5.572479 2.407077 3.566865 5.045600 5.289912 19 C 5.773573 3.572268 2.345816 4.840817 5.066475 20 C 5.094717 4.064138 1.349371 3.786446 4.022643 21 C 2.868098 4.864876 3.266476 2.399522 3.204057 22 C 1.743763 5.002251 4.688275 2.898307 3.849887 23 C 1.714104 5.961032 7.070969 4.494005 5.399124 24 C 2.543285 6.134741 6.683565 4.928243 5.885724 25 C 3.989035 7.159541 7.746111 6.384386 7.345325 26 C 4.700847 8.043606 9.080932 7.345644 8.292876 27 C 6.077103 9.128313 10.132418 8.680918 9.635011 28 C 6.764074 9.419093 10.026170 9.153869 10.116782 29 C 6.302150 8.688312 8.843687 8.413756 9.367729 30 C 4.985759 7.541262 7.623091 7.028312 7.981117 31 C 8.197644 10.681212 11.290914 10.584882 11.548036 32 H 7.360800 6.717667 5.275536 4.631334 3.697187 33 H 7.418282 7.314759 2.687957 4.966170 4.656108 34 H 2.936104 2.588813 4.474387 2.435610 2.755843 35 H 6.185885 2.680739 4.498895 6.012698 6.307547 36 H 3.745447 5.610565 3.080385 3.329105 4.065247 37 H 2.444491 6.546533 8.100843 5.261273 6.108595 38 H 4.422121 8.059112 9.409090 7.195777 8.110514 39 H 6.774932 9.894905 11.146112 9.473105 10.414459 40 H 7.129965 9.164831 8.994828 9.036121 9.973200 41 H 4.922913 7.118011 6.701615 6.583941 7.509744 42 H 5.271676 6.514890 2.260435 3.356464 3.553949 43 H 4.716616 6.957896 3.798356 2.586868 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142379 0.000000 10 N 15.681861 14.229941 13.668317 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414438 12 C 1.322135 2.198687 1.341038 7.191097 14.596187 13 C 3.609407 2.432116 1.454894 4.900116 12.347551 14 C 4.488320 2.865573 2.438041 3.775601 11.377513 15 C 4.917387 3.695348 3.265283 3.602136 10.981527 16 C 5.557670 4.185540 4.194381 4.011379 11.117195 17 C 6.127732 5.116490 5.115257 4.810211 11.356389 18 C 6.369721 5.772508 5.471315 5.080430 11.223627 19 C 5.583395 5.244818 4.673851 5.042187 11.453389 20 C 4.690084 4.166730 3.464500 4.533732 11.497244 21 C 5.776261 4.323721 3.754439 2.409987 9.955404 22 C 7.085750 5.389730 5.042054 1.300424 8.874953 23 C 9.194680 7.251695 7.177713 2.308152 7.766230 24 C 9.302227 7.562099 7.249996 1.377838 6.863455 25 C 10.629271 8.974494 8.577364 2.459843 5.388396 26 C 11.808561 10.035740 9.744025 3.742485 4.831461 27 C 13.042868 11.337613 10.979400 4.880763 3.508986 28 C 13.214214 11.682646 11.180500 5.072721 2.596002 29 C 12.182208 10.795962 10.189919 4.225591 3.509295 30 C 10.854243 9.421500 8.848577 2.839421 4.832774 31 C 14.575611 13.091303 12.553165 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566369 16.170898 33 H 2.152953 3.226296 2.128883 7.333699 14.511330 34 H 5.897092 4.202787 4.476223 4.100139 11.196767 35 H 7.409079 6.856482 6.551589 5.490704 10.939742 36 H 6.017324 4.869780 4.028284 2.569637 9.721747 37 H 10.054443 8.029108 8.069652 3.351579 7.731193 38 H 11.850258 9.949167 9.792950 4.098173 5.634814 39 H 13.955196 12.178195 11.885001 5.846533 3.488494 40 H 12.501466 11.272623 10.566453 4.859362 3.489095 41 H 10.075239 8.793134 8.119332 2.464871 5.650918 42 H 3.931896 3.305288 2.070069 4.944810 12.131369 43 H 4.146459 2.795826 2.086341 5.124127 12.450969 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633014 4.123479 2.682265 1.560293 0.000000 16 C 5.030236 5.058313 3.891178 2.586488 1.481837 17 C 5.725672 5.740964 4.981281 3.820164 2.454485 18 C 6.271924 5.857475 5.295030 4.365229 2.817961 19 C 5.713432 4.910280 4.480469 3.866199 2.422314 20 C 4.787938 3.853591 3.152907 2.665627 1.472106 21 C 5.473351 4.790330 2.596710 1.470019 1.577046 22 C 6.611666 6.176019 3.880864 2.616200 2.672098 23 C 8.507390 8.406297 6.081961 4.784122 4.869902 24 C 8.798355 8.378458 6.035647 4.829423 4.724500 25 C 10.197686 9.648476 7.314638 6.184702 5.966098 26 C 11.283479 10.872619 8.496804 7.330634 7.183735 27 C 12.575695 12.064512 9.701481 8.582104 8.362389 28 C 12.883266 12.165418 9.875667 8.846305 8.508256 29 C 11.955083 11.094499 8.888453 7.933238 7.519098 30 C 10.589734 9.789800 7.559255 6.561994 6.185620 31 C 14.282481 13.504299 11.238005 10.244410 9.870490 32 H 1.080344 3.137247 4.463871 4.874702 5.396129 33 H 3.152567 1.080367 2.872638 4.071174 4.444119 34 H 5.140152 5.498977 4.171109 2.766752 2.224459 35 H 7.335192 6.905247 6.325663 5.357363 3.799885 36 H 5.941485 4.880471 2.758627 2.181823 2.210454 37 H 9.280178 9.329312 7.023677 5.723079 5.842970 38 H 11.212141 10.988968 8.597663 7.384309 7.353554 39 H 13.429306 13.006031 10.618746 9.477083 9.300832 40 H 12.384489 11.373768 9.273061 8.416216 7.922937 41 H 9.912769 8.976145 6.844117 5.936562 5.481753 42 H 4.144965 2.665425 1.087058 2.177443 2.910829 43 H 3.901380 3.166773 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734206 4.061912 3.636029 2.650331 22 C 3.089259 4.138372 4.658964 4.589434 3.875579 23 C 4.716446 5.575397 6.319413 6.622363 6.135455 24 C 4.823245 5.569171 6.005664 6.185540 5.771772 25 C 6.079815 6.651028 6.899519 7.103585 6.838611 26 C 7.148187 7.703337 8.065799 8.383529 8.141318 27 C 8.356172 8.808256 9.037656 9.355385 9.204795 28 C 8.637587 8.994350 8.998038 9.221605 9.153053 29 C 7.788373 8.122700 7.979171 8.084465 8.025681 30 C 6.477146 6.911360 6.863707 6.943156 6.785732 31 C 10.003819 10.288831 10.209269 10.437067 10.436858 32 H 5.549824 6.165056 6.837406 6.435412 5.622490 33 H 5.552814 6.155675 6.029541 4.912427 3.901313 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390092 4.380185 3.704267 2.727364 37 H 5.537902 6.339851 7.173464 7.582875 7.140238 38 H 7.195933 7.822344 8.368408 8.753572 8.450825 39 H 9.216471 9.667479 9.969033 10.346964 10.199034 40 H 8.287974 8.536764 8.212742 8.232634 8.247320 41 H 5.932963 6.345856 6.148277 6.087792 5.927027 42 H 4.315275 5.254617 5.273157 4.257595 2.956525 43 H 4.670776 5.865170 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488824 5.518159 4.955099 3.765076 2.422232 30 C 5.126977 4.131838 3.774129 2.485890 1.400732 31 C 8.831635 7.726844 6.621230 5.705454 4.230390 32 H 6.299056 7.326567 9.052297 9.464434 10.893422 33 H 5.004853 6.456656 8.791250 8.601188 9.775378 34 H 2.959507 3.056495 4.259524 4.668601 6.013114 35 H 4.878548 5.282714 6.697723 6.297098 7.005738 36 H 1.085497 2.132420 4.487382 3.914006 4.948100 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296664 4.842526 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950411 6.155818 5.898601 4.635086 3.406621 41 H 4.470065 3.733624 4.042127 2.677024 2.147235 42 H 2.751390 4.143559 6.477288 6.201087 7.347403 43 H 3.086804 4.116132 6.092355 6.138931 7.417104 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916728 13.236445 13.617332 12.743344 11.368030 33 H 11.057318 12.179714 12.161519 11.017346 9.768112 34 H 6.935284 8.214585 8.668406 7.962438 6.634563 35 H 8.117063 8.972779 8.855327 7.858302 6.870035 36 H 6.270231 7.334692 7.315588 6.227781 4.936421 37 H 2.909425 4.244467 5.282996 5.313730 4.315797 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147392 1.083391 42 H 8.611528 9.726682 9.747599 8.659252 7.390382 43 H 8.515245 9.731384 9.979202 9.069477 7.753389 31 32 33 34 35 31 C 0.000000 32 H 15.030030 0.000000 33 H 13.451977 4.168720 0.000000 34 H 10.064680 5.530130 6.128875 0.000000 35 H 9.980351 7.868233 7.020492 4.186041 0.000000 36 H 8.634858 6.864896 4.859380 3.970498 5.126508 37 H 6.625221 9.746623 9.768511 4.953103 7.493762 38 H 4.586469 11.771445 11.271213 6.822220 8.481090 39 H 2.674091 14.050145 13.159940 8.994154 9.885304 40 H 2.674128 13.217762 11.199140 8.582367 8.028728 41 H 4.600057 10.739621 8.883761 6.241484 6.196381 42 H 11.056241 5.194191 2.568073 4.799454 6.245798 43 H 11.341531 4.809059 3.515611 4.756480 7.298735 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621966 2.243496 0.000000 39 H 8.335016 4.695117 2.459677 0.000000 40 H 6.548311 6.336488 4.959114 4.301788 0.000000 41 H 4.130448 4.790723 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843343 10.695910 8.924250 43 H 3.240740 6.969160 8.548085 10.602355 9.506710 41 42 43 41 H 0.000000 42 H 6.570562 0.000000 43 H 7.122679 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276209 0.0637679 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2469474372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000049 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000267 -0.000001010 2 9 0.000000149 0.000001554 0.000000080 3 9 0.000000294 0.000001278 0.000000968 4 8 -0.000000069 0.000000764 -0.000000958 5 1 -0.000000023 0.000001354 -0.000000939 6 7 0.000000160 0.000002669 0.000000068 7 7 0.000000058 0.000001924 -0.000000602 8 7 0.000000126 0.000001710 -0.000000256 9 7 -0.000000130 -0.000000691 0.000000041 10 7 -0.000000173 -0.000003847 0.000000713 11 6 0.000000028 0.000002538 -0.000000578 12 6 0.000000169 0.000002078 0.000000347 13 6 0.000000186 0.000000994 -0.000000169 14 6 0.000000144 0.000000732 -0.000000324 15 6 0.000000111 0.000000907 0.000000352 16 6 -0.000000059 0.000001035 -0.000000084 17 6 0.000000049 0.000001427 0.000000235 18 6 0.000000331 0.000001396 0.000000986 19 6 0.000000085 0.000001029 0.000001177 20 6 0.000000008 0.000001457 0.000000742 21 6 0.000000009 0.000000310 0.000000047 22 6 -0.000000093 -0.000000179 -0.000000229 23 6 -0.000000160 -0.000000884 -0.000001002 24 6 -0.000000031 -0.000001062 -0.000000523 25 6 -0.000000119 -0.000001709 -0.000000159 26 6 -0.000000231 -0.000002111 -0.000000555 27 6 -0.000000296 -0.000002867 -0.000000392 28 6 -0.000000128 -0.000002897 0.000000192 29 6 0.000000051 -0.000002251 0.000000616 30 6 -0.000000006 -0.000001880 0.000000421 31 6 -0.000000236 -0.000003240 0.000000882 32 1 0.000000091 0.000002930 -0.000000825 33 1 0.000000182 0.000001874 0.000000671 34 1 0.000000028 0.000001008 -0.000000540 35 1 0.000000166 0.000001180 0.000001241 36 1 0.000000069 0.000000066 0.000000381 37 1 -0.000000158 -0.000001032 -0.000001377 38 1 -0.000000257 -0.000001962 -0.000001026 39 1 -0.000000295 -0.000002967 -0.000000606 40 1 -0.000000010 -0.000002487 0.000001230 41 1 0.000000005 -0.000001525 0.000000819 42 1 0.000000088 0.000000867 0.000000362 43 1 -0.000000029 0.000000779 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003847 RMS 0.000001119 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 0.000000079 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 85 106 108 113 114 180 DE= 3.64D-12 DEPred=-2.59D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00046 0.00122 0.00239 0.00333 0.00666 Eigenvalues --- 0.00850 0.01343 0.01425 0.01617 0.01688 Eigenvalues --- 0.01806 0.01848 0.01948 0.01994 0.02051 Eigenvalues --- 0.02095 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02187 0.02206 0.02222 0.02278 0.02337 Eigenvalues --- 0.02420 0.02506 0.02542 0.02644 0.02890 Eigenvalues --- 0.03092 0.03430 0.04362 0.05161 0.05520 Eigenvalues --- 0.05806 0.05902 0.06630 0.06755 0.07507 Eigenvalues --- 0.07718 0.08385 0.09175 0.10632 0.12247 Eigenvalues --- 0.12538 0.13735 0.14492 0.14540 0.15672 Eigenvalues --- 0.15953 0.15986 0.15990 0.16033 0.16035 Eigenvalues --- 0.16126 0.17472 0.18597 0.19083 0.20792 Eigenvalues --- 0.21526 0.22032 0.22619 0.22748 0.23166 Eigenvalues --- 0.23946 0.24198 0.24428 0.24735 0.24940 Eigenvalues --- 0.25908 0.26573 0.27160 0.27395 0.28602 Eigenvalues --- 0.29485 0.30353 0.31072 0.31717 0.32756 Eigenvalues --- 0.33153 0.34263 0.34384 0.34743 0.34881 Eigenvalues --- 0.35040 0.35297 0.35368 0.35420 0.35455 Eigenvalues --- 0.35478 0.35617 0.35672 0.35828 0.35944 Eigenvalues --- 0.36184 0.37444 0.38914 0.39968 0.42211 Eigenvalues --- 0.42525 0.44237 0.45199 0.45805 0.45957 Eigenvalues --- 0.46957 0.47465 0.48018 0.49926 0.50484 Eigenvalues --- 0.51097 0.51545 0.52098 0.52445 0.54159 Eigenvalues --- 0.55107 0.55889 0.56629 0.59583 0.61395 Eigenvalues --- 0.64221 0.69334 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.49735069D-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: 0.21522 0.78478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00001 -0.00001 2.94852 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 -0.00000 0.00000 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-0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000036 0.000004 NO Predicted change in Energy=-4.620999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636824 5.304918 7.292600 2 9 0 -1.112318 7.929002 3.839597 3 9 0 3.889925 9.619457 3.879513 4 8 0 3.111878 5.625454 4.902894 5 1 0 3.255952 5.387751 3.965290 6 7 0 5.261692 7.451478 0.951929 7 7 0 4.353226 6.048866 2.459980 8 7 0 4.952821 7.085652 3.083781 9 7 0 2.052634 7.543068 8.479014 10 7 0 -0.385687 9.409273 15.450037 11 6 0 4.561694 6.314286 1.182965 12 6 0 5.485939 7.911061 2.171165 13 6 0 4.938227 7.172763 4.535991 14 6 0 3.537397 6.927704 5.062586 15 6 0 2.418965 8.007000 4.925720 16 6 0 1.062354 7.513000 4.591929 17 6 0 0.117066 8.365616 4.152964 18 6 0 0.347545 9.796741 4.257179 19 6 0 1.635724 10.182281 4.203029 20 6 0 2.660517 9.346061 4.363879 21 6 0 3.072408 7.578966 6.295711 22 6 0 2.291729 6.919485 7.363183 23 6 0 1.000706 5.525889 8.868886 24 6 0 1.320333 6.766172 9.349994 25 6 0 0.952470 7.318229 10.667602 26 6 0 0.309067 6.531102 11.632125 27 6 0 -0.038445 7.064080 12.863057 28 6 0 0.260183 8.402483 13.146030 29 6 0 0.906560 9.198317 12.194158 30 6 0 1.248375 8.654674 10.964936 31 6 0 -0.097598 8.960150 14.422286 32 1 0 4.195800 5.665590 0.400368 33 1 0 6.012062 8.815958 2.438653 34 1 0 0.832074 6.462195 4.716970 35 1 0 -0.482260 10.433402 4.558888 36 1 0 3.700053 8.372155 6.689689 37 1 0 0.433018 4.739034 9.343492 38 1 0 0.080698 5.490806 11.427698 39 1 0 -0.535795 6.451533 13.606447 40 1 0 1.135758 10.233636 12.420280 41 1 0 1.748513 9.261509 10.219718 42 1 0 5.324485 8.148059 4.821118 43 1 0 5.582428 6.391143 4.947667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944820 5.280309 0.000000 4 O 2.826521 4.927551 4.195799 0.000000 5 H 3.701274 5.055249 4.279791 0.977938 0.000000 6 N 7.612589 7.013891 3.892637 4.854503 4.166810 7 N 5.593435 5.942258 3.870251 2.772734 1.976623 8 N 5.646327 6.169960 2.860612 2.971603 2.557203 9 N 2.567059 5.629392 5.370516 4.193790 5.144616 10 N 9.353078 11.726956 12.337021 11.738504 12.701716 11 C 6.848455 6.469885 4.318194 4.051461 3.210103 12 C 6.916413 6.805952 2.895571 4.280480 3.815602 13 C 4.689030 6.137260 2.741571 2.421639 2.518336 14 C 3.349414 4.911024 2.961330 1.379283 1.911733 15 C 3.676291 3.695362 2.420391 2.480405 2.912634 16 C 3.535430 2.338431 3.597201 2.803582 3.117889 17 C 4.640566 1.341720 3.985143 4.127927 4.330763 18 C 5.572477 2.407078 3.566864 5.045604 5.289917 19 C 5.773571 3.572266 2.345816 4.840817 5.066475 20 C 5.094722 4.064137 1.349370 3.786447 4.022640 21 C 2.868098 4.864869 3.266489 2.399522 3.204056 22 C 1.743763 5.002231 4.688287 2.898306 3.849884 23 C 1.714104 5.961004 7.070979 4.494002 5.399118 24 C 2.543286 6.134691 6.683577 4.928242 5.885720 25 C 3.989035 7.159472 7.746125 6.384386 7.345322 26 C 4.700845 8.043504 9.080941 7.345645 8.292873 27 C 6.077101 9.128204 10.132428 8.680919 9.635008 28 C 6.764074 9.419004 10.026185 9.153870 10.116779 29 C 6.302151 8.688251 8.843707 8.413756 9.367727 30 C 4.985761 7.541215 7.623111 7.028312 7.981115 31 C 8.197644 10.681115 11.290930 10.584883 11.548034 32 H 7.360795 6.717696 5.275516 4.631332 3.697185 33 H 7.418282 7.314788 2.687965 4.966173 4.656110 34 H 2.936118 2.588815 4.474382 2.435613 2.755838 35 H 6.185876 2.680741 4.498896 6.012698 6.307550 36 H 3.745445 5.610554 3.080407 3.329106 4.065247 37 H 2.444490 6.546512 8.100852 5.261268 6.108588 38 H 4.422117 8.058993 9.409095 7.195779 8.110511 39 H 6.774929 9.894779 11.146120 9.473107 10.414456 40 H 7.129967 9.164786 8.994852 9.036121 9.973198 41 H 4.922916 7.117996 6.701640 6.583940 7.509743 42 H 5.271671 6.514891 2.260441 3.356465 3.553951 43 H 4.716607 6.957906 3.798359 2.586871 2.717416 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183121 6.614691 6.142382 0.000000 10 N 15.681869 14.229941 13.668328 7.617302 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414437 12 C 1.322135 2.198687 1.341038 7.191103 14.596201 13 C 3.609407 2.432117 1.454894 4.900123 12.347568 14 C 4.488323 2.865570 2.438041 3.775603 11.377518 15 C 4.917390 3.695339 3.265279 3.602129 10.981516 16 C 5.557682 4.185538 4.194385 4.011357 11.117157 17 C 6.127761 5.116501 5.115270 4.810169 11.356313 18 C 6.369755 5.772519 5.471328 5.080380 11.223539 19 C 5.583420 5.244822 4.673859 5.042154 11.453333 20 C 4.690092 4.166724 3.464500 4.533723 11.497228 21 C 5.776265 4.323718 3.754439 2.409987 9.955407 22 C 7.085752 5.389726 5.042053 1.300424 8.874954 23 C 9.194679 7.251688 7.177710 2.308152 7.766229 24 C 9.302229 7.562094 7.249998 1.377838 6.863455 25 C 10.629274 8.974490 8.577368 2.459843 5.388396 26 C 11.808564 10.035737 9.744033 3.742487 4.831460 27 C 13.042872 11.337611 10.979410 4.880765 3.508985 28 C 13.214220 11.682644 11.180507 5.072722 2.596002 29 C 12.182214 10.795960 10.189924 4.225592 3.509296 30 C 10.854249 9.421497 8.848579 2.839420 4.832775 31 C 14.575617 13.091301 12.553174 6.477199 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170891 33 H 2.152953 3.226296 2.128882 7.333709 14.511352 34 H 5.897096 4.202780 4.476222 4.100126 11.196738 35 H 7.409117 6.856493 6.551601 5.490638 10.939620 36 H 6.017329 4.869778 4.028286 2.569642 9.721759 37 H 10.054441 8.029099 8.069648 3.351579 7.731190 38 H 11.850261 9.949165 9.792960 4.098176 5.634813 39 H 13.955199 12.178193 11.885012 5.846536 3.488493 40 H 12.501473 11.272621 10.566456 4.859362 3.489097 41 H 10.075245 8.793130 8.119332 2.464869 5.650919 42 H 3.931894 3.305288 2.070069 4.944818 12.131391 43 H 4.146457 2.795832 2.086342 5.124138 12.450995 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622723 1.516470 0.000000 15 C 4.633010 4.123483 2.682261 1.560290 0.000000 16 C 5.030242 5.058325 3.891180 2.586489 1.481838 17 C 5.725694 5.740989 4.981286 3.820167 2.454485 18 C 6.271949 5.857503 5.295032 4.365228 2.817960 19 C 5.713446 4.910302 4.480467 3.866196 2.422312 20 C 4.787938 3.853600 3.152905 2.665626 1.472106 21 C 5.473350 4.790334 2.596709 1.470019 1.577047 22 C 6.611664 6.176022 3.880865 2.616200 2.672097 23 C 8.507385 8.406297 6.081961 4.784121 4.869901 24 C 8.798351 8.378462 6.035652 4.829424 4.724494 25 C 10.197683 9.648483 7.314648 6.184704 5.966089 26 C 11.283475 10.872629 8.496821 7.330638 7.183719 27 C 12.575691 12.064524 9.701499 8.582108 8.362372 28 C 12.883264 12.165430 9.875681 8.846308 8.508245 29 C 11.955083 11.094509 8.888460 7.933240 7.519095 30 C 10.589734 9.789807 7.559259 6.561995 6.185620 31 C 14.282480 13.504312 11.238021 10.244414 9.870479 32 H 1.080343 3.137247 4.463871 4.874700 5.396124 33 H 3.152567 1.080367 2.872636 4.071179 4.444127 34 H 5.140150 5.498982 4.171110 2.766754 2.224460 35 H 7.335220 6.905276 6.325660 5.357358 3.799881 36 H 5.941486 4.880477 2.758628 2.181824 2.210455 37 H 9.280172 9.329311 7.023675 5.723076 5.842970 38 H 11.212136 10.988980 8.597685 7.384314 7.353533 39 H 13.429302 13.006044 10.618769 9.477088 9.300812 40 H 12.384490 11.373777 9.273065 8.416218 7.922939 41 H 9.912771 8.976150 6.844113 5.936562 5.481762 42 H 4.144965 2.665424 1.087058 2.177443 2.910822 43 H 3.901383 3.166769 1.093344 2.117370 3.552320 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345726 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734198 4.061898 3.636018 2.650331 22 C 3.089250 4.138352 4.658938 4.589417 3.875577 23 C 4.716437 5.575374 6.319386 6.622346 6.135453 24 C 4.823224 5.569129 6.005616 6.185509 5.771764 25 C 6.079787 6.650972 6.899454 7.103544 6.838600 26 C 7.148142 7.703257 8.065712 8.383472 8.141297 27 C 8.356126 8.808172 9.037563 9.355325 9.204773 28 C 8.637551 8.994280 8.997958 9.221554 9.153038 29 C 7.788353 8.122653 7.979113 8.084430 8.025675 30 C 6.477132 6.911323 6.863659 6.943127 6.785729 31 C 10.003782 10.288758 10.209184 10.437013 10.436842 32 H 5.549828 6.165078 6.837431 6.435426 5.622489 33 H 5.552829 6.155701 6.029572 4.912453 3.901328 34 H 1.082984 2.110059 3.400789 3.840446 3.432865 35 H 3.303888 2.190824 1.088551 2.162303 3.331274 36 H 3.477959 4.390082 4.380167 3.704253 2.727365 37 H 5.537897 6.339835 7.173443 7.582863 7.140238 38 H 7.195878 7.822251 8.368311 8.753508 8.450799 39 H 9.216416 9.667383 9.968927 10.346896 10.199008 40 H 8.287963 8.536730 8.212696 8.232608 8.247320 41 H 5.932968 6.345846 6.148256 6.087783 5.927036 42 H 4.315273 5.254615 5.273150 4.257587 2.956518 43 H 4.670779 5.865175 6.283221 5.523014 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865753 3.587729 2.539722 1.475188 0.000000 26 C 6.100114 4.722887 3.020647 2.507198 1.401372 27 C 7.285090 5.974883 4.404459 3.778443 2.422091 28 C 7.450748 6.306170 5.207411 4.267472 2.792395 29 C 6.488826 5.518160 4.955101 3.765076 2.422232 30 C 5.126978 4.131839 3.774131 2.485891 1.400732 31 C 8.831638 7.726845 6.621229 5.705455 4.230390 32 H 6.299054 7.326563 9.052289 9.464428 10.893415 33 H 5.004859 6.456662 8.791254 8.601197 9.775391 34 H 2.959510 3.056493 4.259521 4.668588 6.013095 35 H 4.878527 5.282679 6.697683 6.297032 7.005650 36 H 1.085497 2.132421 4.487383 3.914010 4.948107 37 H 4.931588 3.482930 1.080121 2.212840 2.945394 38 H 6.296668 4.842527 2.719405 2.734979 2.162686 39 H 8.230255 6.869659 5.065781 4.654203 3.406304 40 H 6.950412 6.155818 5.898604 4.635087 3.406622 41 H 4.470065 3.733625 4.042131 2.677025 2.147235 42 H 2.751389 4.143561 6.477289 6.201094 7.347415 43 H 3.086802 4.116134 6.092356 6.138940 7.417119 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916718 13.236435 13.617325 12.743340 11.368027 33 H 11.057335 12.179734 12.161538 11.017360 9.768124 34 H 6.935248 8.214548 8.668381 7.962427 6.634557 35 H 8.116947 8.972654 8.855216 7.858219 6.869965 36 H 6.270243 7.334705 7.315597 6.227787 4.936424 37 H 2.909418 4.244461 5.282994 5.313731 4.315799 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611550 9.726706 9.747617 8.659262 7.390388 43 H 8.515275 9.731415 9.979225 9.069487 7.753394 31 32 33 34 35 31 C 0.000000 32 H 15.030022 0.000000 33 H 13.451997 4.168720 0.000000 34 H 10.064652 5.530125 6.128883 0.000000 35 H 9.980233 7.868263 7.020524 4.186042 0.000000 36 H 8.634869 6.864897 4.859388 3.970500 5.126480 37 H 6.625218 9.746615 9.768513 4.953104 7.493731 38 H 4.586469 11.771432 11.271231 6.822172 8.480963 39 H 2.674091 14.050132 13.159961 8.994108 9.885164 40 H 2.674128 13.217760 11.199154 8.582365 8.028660 41 H 4.600057 10.739622 8.883769 6.241495 6.196344 42 H 11.056261 5.194190 2.568071 4.799452 6.245786 43 H 11.341556 4.809063 3.515603 4.756484 7.298729 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621981 2.243480 0.000000 39 H 8.335031 4.695108 2.459677 0.000000 40 H 6.548313 6.336491 4.959114 4.301788 0.000000 41 H 4.130444 4.790728 4.296396 4.958221 2.482534 42 H 2.486072 7.483300 8.843370 10.695938 8.924255 43 H 3.240738 6.969158 8.548125 10.602395 9.506712 41 42 43 41 H 0.000000 42 H 6.570558 0.000000 43 H 7.122670 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2480370897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000056 -0.000039 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1045 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1045 323. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000198 -0.000000142 -0.000001089 2 9 0.000000086 0.000001529 0.000000050 3 9 0.000000150 0.000001444 0.000001009 4 8 0.000000005 0.000001029 -0.000000806 5 1 0.000000088 0.000001235 -0.000001053 6 7 0.000000094 0.000002610 -0.000000034 7 7 0.000000134 0.000001968 -0.000000702 8 7 0.000000250 0.000001582 0.000000032 9 7 -0.000000088 -0.000000753 0.000000100 10 7 -0.000000154 -0.000003795 0.000000716 11 6 0.000000188 0.000002645 -0.000000556 12 6 0.000000111 0.000001990 0.000000128 13 6 -0.000000108 0.000000988 -0.000000071 14 6 0.000000221 0.000000684 -0.000000459 15 6 -0.000000229 0.000001038 0.000000561 16 6 0.000000184 0.000001112 -0.000000081 17 6 0.000000110 0.000001362 0.000000350 18 6 -0.000000025 0.000001235 0.000000892 19 6 0.000000337 0.000001256 0.000001211 20 6 0.000000231 0.000001167 0.000000762 21 6 -0.000000122 0.000000252 -0.000000165 22 6 0.000000014 -0.000000256 -0.000000274 23 6 -0.000000084 -0.000000932 -0.000000931 24 6 -0.000000139 -0.000000966 -0.000000366 25 6 -0.000000131 -0.000001610 -0.000000222 26 6 -0.000000131 -0.000002106 -0.000000615 27 6 -0.000000256 -0.000002661 -0.000000316 28 6 -0.000000104 -0.000002713 0.000000294 29 6 -0.000000077 -0.000002408 0.000000648 30 6 -0.000000103 -0.000002056 0.000000441 31 6 -0.000000208 -0.000003474 0.000000737 32 1 0.000000093 0.000002935 -0.000000845 33 1 0.000000198 0.000001898 0.000000664 34 1 -0.000000020 0.000001099 -0.000000509 35 1 0.000000171 0.000001217 0.000001215 36 1 0.000000089 0.000000038 0.000000440 37 1 -0.000000190 -0.000001108 -0.000001469 38 1 -0.000000183 -0.000001936 -0.000000934 39 1 -0.000000234 -0.000002987 -0.000000539 40 1 -0.000000084 -0.000002502 0.000001204 41 1 -0.000000008 -0.000001460 0.000000696 42 1 0.000000113 0.000000814 0.000000355 43 1 0.000000008 0.000000735 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003795 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000075 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 85 106 108 113 114 181 DE= -5.46D-12 DEPred=-4.62D-11 R= 1.18D-01 Trust test= 1.18D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00014 0.00121 0.00276 0.00301 0.00702 Eigenvalues --- 0.00858 0.01354 0.01474 0.01611 0.01738 Eigenvalues --- 0.01816 0.01862 0.01942 0.01993 0.02057 Eigenvalues --- 0.02093 0.02120 0.02141 0.02155 0.02175 Eigenvalues --- 0.02194 0.02206 0.02235 0.02290 0.02347 Eigenvalues --- 0.02514 0.02540 0.02578 0.02642 0.02857 Eigenvalues --- 0.02962 0.03434 0.04206 0.05261 0.05553 Eigenvalues --- 0.05827 0.05891 0.06694 0.06775 0.07562 Eigenvalues --- 0.07784 0.08433 0.09156 0.10490 0.12281 Eigenvalues --- 0.12766 0.13722 0.14472 0.14695 0.15628 Eigenvalues --- 0.15945 0.15957 0.16000 0.16013 0.16040 Eigenvalues --- 0.16100 0.17431 0.18576 0.19732 0.20807 Eigenvalues --- 0.21594 0.21983 0.22595 0.22959 0.23253 Eigenvalues --- 0.23944 0.24209 0.24460 0.24781 0.24863 Eigenvalues --- 0.25926 0.26535 0.27264 0.27450 0.28691 Eigenvalues --- 0.29645 0.30453 0.31172 0.31777 0.32594 Eigenvalues --- 0.33105 0.34296 0.34372 0.34774 0.34902 Eigenvalues --- 0.35071 0.35294 0.35403 0.35441 0.35453 Eigenvalues --- 0.35489 0.35619 0.35755 0.35827 0.35945 Eigenvalues --- 0.36187 0.37544 0.39782 0.41136 0.42006 Eigenvalues --- 0.42538 0.44648 0.45175 0.45722 0.45969 Eigenvalues --- 0.46971 0.47473 0.47873 0.49932 0.50764 Eigenvalues --- 0.51118 0.51523 0.52205 0.52813 0.54077 Eigenvalues --- 0.55051 0.55958 0.57224 0.59829 0.62937 Eigenvalues --- 0.64226 0.72277 1.30423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.40697518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85948 0.14052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 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0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.906018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636821 5.304907 7.292608 2 9 0 -1.112297 7.928992 3.839552 3 9 0 3.889951 9.619458 3.879568 4 8 0 3.111870 5.625450 4.902892 5 1 0 3.255946 5.387751 3.965287 6 7 0 5.261670 7.451513 0.951933 7 7 0 4.353207 6.048884 2.459972 8 7 0 4.952817 7.085655 3.083783 9 7 0 2.052638 7.543055 8.479023 10 7 0 -0.385687 9.409294 15.450032 11 6 0 4.561664 6.314324 1.182959 12 6 0 5.485933 7.911073 2.171175 13 6 0 4.938228 7.172748 4.535996 14 6 0 3.537397 6.927695 5.062592 15 6 0 2.418965 8.007001 4.925735 16 6 0 1.062360 7.513001 4.591932 17 6 0 0.117080 8.365610 4.152933 18 6 0 0.347558 9.796736 4.257130 19 6 0 1.635739 10.182279 4.203005 20 6 0 2.660527 9.346059 4.363892 21 6 0 3.072410 7.578955 6.295719 22 6 0 2.291731 6.919473 7.363191 23 6 0 1.000704 5.525878 8.868895 24 6 0 1.320335 6.766161 9.350003 25 6 0 0.952472 7.318223 10.667609 26 6 0 0.309083 6.531095 11.632142 27 6 0 -0.038429 7.064080 12.863071 28 6 0 0.260184 8.402490 13.146031 29 6 0 0.906547 9.198322 12.194149 30 6 0 1.248363 8.654673 10.964930 31 6 0 -0.097598 8.960163 14.422284 32 1 0 4.195754 5.665645 0.400356 33 1 0 6.012068 8.815960 2.438673 34 1 0 0.832072 6.462200 4.716988 35 1 0 -0.482255 10.433403 4.558806 36 1 0 3.700060 8.372138 6.689699 37 1 0 0.433011 4.739025 9.343497 38 1 0 0.080728 5.490794 11.427727 39 1 0 -0.535768 6.451534 13.606469 40 1 0 1.135733 10.233647 12.420261 41 1 0 1.748489 9.261508 10.219705 42 1 0 5.324499 8.148035 4.821134 43 1 0 5.582419 6.391114 4.947660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944811 5.280319 0.000000 4 O 2.826528 4.927534 4.195796 0.000000 5 H 3.701282 5.055221 4.279796 0.977937 0.000000 6 N 7.612594 7.013828 3.892639 4.854505 4.166814 7 N 5.593444 5.942203 3.870252 2.772737 1.976626 8 N 5.646334 6.169928 2.860614 2.971605 2.557205 9 N 2.567059 5.629428 5.370490 4.193793 5.144618 10 N 9.353080 11.726998 12.336972 11.738507 12.701719 11 C 6.848462 6.469813 4.318195 4.051463 3.210107 12 C 6.916417 6.805913 2.895572 4.280482 3.815604 13 C 4.689032 6.137246 2.741564 2.421637 2.518331 14 C 3.349418 4.911016 2.961322 1.379283 1.911733 15 C 3.676295 3.695361 2.420389 2.480409 2.912639 16 C 3.535439 2.338431 3.597207 2.803576 3.117883 17 C 4.640589 1.341720 3.985150 4.127915 4.330743 18 C 5.572509 2.407077 3.566866 5.045598 5.289900 19 C 5.773595 3.572269 2.345816 4.840815 5.066466 20 C 5.094728 4.064138 1.349370 3.786445 4.022637 21 C 2.868099 4.864880 3.266468 2.399522 3.204056 22 C 1.743764 5.002256 4.688268 2.898309 3.849888 23 C 1.714104 5.961041 7.070963 4.494009 5.399126 24 C 2.543286 6.134732 6.683554 4.928247 5.885726 25 C 3.989036 7.159516 7.746094 6.384391 7.345327 26 C 4.700850 8.043562 9.080915 7.345653 8.292883 27 C 6.077106 9.128261 10.132396 8.680927 9.635016 28 C 6.764075 9.419047 10.026144 9.153874 10.116783 29 C 6.302150 8.688280 8.843659 8.413756 9.367726 30 C 4.985758 7.541243 7.623068 7.028311 7.981114 31 C 8.197646 10.681158 11.290885 10.584887 11.548038 32 H 7.360802 6.717606 5.275516 4.631334 3.697188 33 H 7.418285 7.314763 2.687966 4.966173 4.656112 34 H 2.936113 2.588811 4.474392 2.435609 2.755841 35 H 6.185921 2.680737 4.498895 6.012698 6.307536 36 H 3.745445 5.610570 3.080374 3.329106 4.065246 37 H 2.444489 6.546546 8.100838 5.261274 6.108596 38 H 4.422125 8.059064 9.409078 7.195792 8.110526 39 H 6.774935 9.894844 11.146091 9.473117 10.414467 40 H 7.129964 9.164804 8.994798 9.036118 9.973194 41 H 4.922911 7.118008 6.701591 6.583937 7.509738 42 H 5.271672 6.514893 2.260433 3.356463 3.553949 43 H 4.716606 6.957888 3.798351 2.586863 2.717402 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183113 6.614691 6.142383 0.000000 10 N 15.681850 14.229938 13.668322 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812653 15.414425 12 C 1.322135 2.198686 1.341038 7.191098 14.596185 13 C 3.609408 2.432117 1.454894 4.900125 12.347567 14 C 4.488320 2.865569 2.438042 3.775603 11.377514 15 C 4.917381 3.695335 3.265282 3.602124 10.981499 16 C 5.557660 4.185519 4.194376 4.011363 11.117153 17 C 6.127705 5.116454 5.115243 4.810201 11.356341 18 C 6.369685 5.772468 5.471299 5.080430 11.223583 19 C 5.583361 5.244782 4.673836 5.042186 11.453353 20 C 4.690065 4.166706 3.464491 4.533725 11.497213 21 C 5.776257 4.323715 3.754438 2.409988 9.955401 22 C 7.085748 5.389727 5.042055 1.300424 8.874952 23 C 9.194682 7.251696 7.177716 2.308152 7.766233 24 C 9.302225 7.562098 7.250000 1.377838 6.863455 25 C 10.629266 8.974493 8.577369 2.459842 5.388397 26 C 11.808562 10.035745 9.744036 3.742487 4.831461 27 C 13.042866 11.337617 10.979411 4.880763 3.508986 28 C 13.214205 11.682643 11.180504 5.072719 2.596002 29 C 12.182194 10.795954 10.189918 4.225588 3.509295 30 C 10.854231 9.421492 8.848575 2.839417 4.832774 31 C 14.575600 13.091299 12.553170 6.477195 1.158007 32 H 2.151683 2.100877 3.128954 8.566358 16.170877 33 H 2.152953 3.226296 2.128882 7.333703 14.511333 34 H 5.897094 4.202778 4.476225 4.100114 11.196719 35 H 7.409039 6.856442 6.551573 5.490711 10.939695 36 H 6.017319 4.869774 4.028284 2.569642 9.721751 37 H 10.054445 8.029108 8.069654 3.351580 7.731200 38 H 11.850267 9.949179 9.792968 4.098177 5.634814 39 H 13.955197 12.178202 11.885015 5.846535 3.488494 40 H 12.501446 11.272610 10.566447 4.859357 3.489095 41 H 10.075222 8.793120 8.119324 2.464865 5.650918 42 H 3.931895 3.305288 2.070069 4.944818 12.131384 43 H 4.146463 2.795832 2.086342 5.124144 12.451005 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059175 3.622722 1.516470 0.000000 15 C 4.633000 4.123481 2.682268 1.560295 0.000000 16 C 5.030214 5.058313 3.891176 2.586487 1.481836 17 C 5.725630 5.740953 4.981277 3.820163 2.454485 18 C 6.271874 5.857459 5.295029 4.365231 2.817962 19 C 5.713386 4.910264 4.480468 3.866200 2.422316 20 C 4.787909 3.853584 3.152907 2.665627 1.472106 21 C 5.473343 4.790330 2.596711 1.470019 1.577045 22 C 6.611662 6.176020 3.880867 2.616201 2.672096 23 C 8.507390 8.406300 6.081964 4.784124 4.869902 24 C 8.798351 8.378460 6.035655 4.829425 4.724491 25 C 10.197679 9.648478 7.314649 6.184704 5.966082 26 C 11.283478 10.872627 8.496823 7.330641 7.183718 27 C 12.575691 12.064518 9.701500 8.582110 8.362367 28 C 12.883255 12.165418 9.875680 8.846306 8.508232 29 C 11.955067 11.094493 8.888460 7.933235 7.519075 30 C 10.589720 9.789794 7.559260 6.561991 6.185602 31 C 14.282469 13.504298 11.238020 10.244411 9.870464 32 H 1.080343 3.137246 4.463871 4.874695 5.396109 33 H 3.152566 1.080367 2.872637 4.071178 4.444128 34 H 5.140145 5.498984 4.171109 2.766751 2.224459 35 H 7.335139 6.905229 6.325664 5.357368 3.799887 36 H 5.941477 4.880469 2.758629 2.181823 2.210452 37 H 9.280179 9.329314 7.023678 5.723079 5.842970 38 H 11.212148 10.988982 8.597688 7.384320 7.353540 39 H 13.429306 13.006040 10.618770 9.477091 9.300810 40 H 12.384468 11.373757 9.273064 8.416210 7.922913 41 H 9.912750 8.976134 6.844114 5.936555 5.481737 42 H 4.144965 2.665425 1.087058 2.177444 2.910835 43 H 3.901386 3.166773 1.093344 2.117367 3.552325 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757730 2.368357 1.345728 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635819 3.734211 4.061923 3.636038 2.650332 22 C 3.089256 4.138378 4.658977 4.589445 3.875581 23 C 4.716446 5.575407 6.319431 6.622376 6.135458 24 C 4.823231 5.569164 6.005667 6.185542 5.771766 25 C 6.079791 6.651007 6.899507 7.103575 6.838598 26 C 7.148155 7.703303 8.065774 8.383510 8.141300 27 C 8.356135 8.808215 9.037622 9.355359 9.204772 28 C 8.637550 8.994312 8.998007 9.221579 9.153028 29 C 7.788343 8.122673 7.979150 8.084446 8.025658 30 C 6.477122 6.911343 6.863698 6.943146 6.785715 31 C 10.003779 10.288787 10.209230 10.437035 10.436830 32 H 5.549793 6.165001 6.837341 6.435355 5.622454 33 H 5.552823 6.155678 6.029542 4.912427 3.901320 34 H 1.082984 2.110058 3.400788 3.840449 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477960 4.390099 4.380199 3.704278 2.727366 37 H 5.537904 6.339865 7.173484 7.582890 7.140242 38 H 7.195902 7.822308 8.368381 8.753553 8.450810 39 H 9.216431 9.667432 9.968992 10.346934 10.199010 40 H 8.287945 8.536739 8.212723 8.232615 8.247296 41 H 5.932948 6.345852 6.148282 6.087792 5.927015 42 H 4.315279 5.254621 5.273164 4.257603 2.956531 43 H 4.670772 5.865164 6.283221 5.523018 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889514 2.424046 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100114 4.722888 3.020652 2.507199 1.401372 27 C 7.285089 5.974884 4.404464 3.778444 2.422091 28 C 7.450744 6.306168 5.207414 4.267472 2.792396 29 C 6.488820 5.518156 4.955101 3.765076 2.422232 30 C 5.126973 4.131835 3.774130 2.485890 1.400732 31 C 8.831633 7.726843 6.621232 5.705455 4.230390 32 H 6.299045 7.326559 9.052294 9.464426 10.893410 33 H 5.004855 6.456659 8.791254 8.601193 9.775383 34 H 2.959501 3.056484 4.259514 4.668577 6.013082 35 H 4.878564 5.282734 6.697748 6.297107 7.005731 36 H 1.085497 2.132421 4.487383 3.914010 4.948105 37 H 4.931589 3.482930 1.080121 2.212841 2.945398 38 H 6.296672 4.842531 2.719414 2.734981 2.162686 39 H 8.230255 6.869661 5.065787 4.654204 3.406304 40 H 6.950404 6.155813 5.898603 4.635086 3.406622 41 H 4.470057 3.733619 4.042128 2.677023 2.147235 42 H 2.751392 4.143561 6.477289 6.201093 7.347413 43 H 3.086807 4.116137 6.092358 6.138945 7.417126 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916721 13.236435 13.617315 12.743322 11.368010 33 H 11.057329 12.179724 12.161523 11.017343 9.768110 34 H 6.935245 8.214541 8.668364 7.962402 6.634532 35 H 8.117038 8.972744 8.855296 7.858286 6.870033 36 H 6.270240 7.334701 7.315592 6.227781 4.936420 37 H 2.909428 4.244471 5.283002 5.313736 4.315801 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611546 9.726701 9.747612 8.659258 7.390386 43 H 8.515279 9.731421 9.979234 9.069498 7.753405 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451979 4.168719 0.000000 34 H 10.064635 5.530116 6.128888 0.000000 35 H 9.980311 7.868163 7.020492 4.186040 0.000000 36 H 8.634862 6.864886 4.859381 3.970492 5.126527 37 H 6.625227 9.746622 9.768514 4.953096 7.493792 38 H 4.586469 11.771445 11.271229 6.822181 8.481062 39 H 2.674091 14.050138 13.159952 8.994108 9.885260 40 H 2.674128 13.217734 11.199133 8.582332 8.028715 41 H 4.600057 10.739597 8.883753 6.241461 6.196397 42 H 11.056255 5.194190 2.568072 4.799457 6.245808 43 H 11.341566 4.809067 3.515607 4.756476 7.298738 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621980 2.243496 0.000000 39 H 8.335027 4.695120 2.459676 0.000000 40 H 6.548307 6.336494 4.959114 4.301788 0.000000 41 H 4.130441 4.790728 4.296397 4.958221 2.482533 42 H 2.486073 7.483299 8.843367 10.695932 8.924252 43 H 3.240746 6.969159 8.548126 10.602398 9.506726 41 42 43 41 H 0.000000 42 H 6.570558 0.000000 43 H 7.122685 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478757726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3294 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3102 1082. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000000136 -0.000001200 2 9 0.000000230 0.000001614 0.000000129 3 9 0.000000354 0.000001297 0.000000792 4 8 -0.000000084 0.000000940 -0.000000469 5 1 -0.000000050 0.000001247 -0.000001355 6 7 0.000000145 0.000002513 0.000000386 7 7 -0.000000000 0.000002007 -0.000000665 8 7 -0.000000124 0.000001727 -0.000000151 9 7 -0.000000093 -0.000000739 -0.000000193 10 7 -0.000000114 -0.000003958 0.000000701 11 6 0.000000050 0.000002244 -0.000000571 12 6 0.000000323 0.000002361 0.000000403 13 6 0.000000102 0.000000896 -0.000000217 14 6 -0.000000118 0.000001228 -0.000000176 15 6 0.000000265 0.000000292 -0.000000093 16 6 -0.000000092 0.000001057 -0.000000175 17 6 -0.000000048 0.000001496 0.000000237 18 6 0.000000471 0.000001282 0.000001075 19 6 -0.000000323 0.000001221 0.000001182 20 6 0.000000132 0.000001501 0.000001055 21 6 0.000000156 0.000000087 0.000000185 22 6 -0.000000184 -0.000000107 -0.000000223 23 6 -0.000000151 -0.000000772 -0.000001107 24 6 -0.000000013 -0.000001137 -0.000000519 25 6 -0.000000168 -0.000001762 -0.000000126 26 6 -0.000000251 -0.000001972 -0.000000317 27 6 -0.000000043 -0.000002414 -0.000000425 28 6 -0.000000161 -0.000002761 0.000000441 29 6 -0.000000232 -0.000002718 0.000000875 30 6 -0.000000076 -0.000001560 0.000000555 31 6 -0.000000183 -0.000003367 0.000000357 32 1 0.000000194 0.000002847 -0.000000895 33 1 0.000000172 0.000002001 0.000000614 34 1 0.000000061 0.000000973 -0.000000592 35 1 0.000000244 0.000001168 0.000001319 36 1 0.000000110 0.000000031 0.000000388 37 1 -0.000000181 -0.000001032 -0.000001227 38 1 -0.000000239 -0.000002133 -0.000001163 39 1 -0.000000246 -0.000002973 -0.000000643 40 1 0.000000000 -0.000002522 0.000001201 41 1 0.000000025 -0.000001581 0.000000736 42 1 0.000000031 0.000000852 0.000000371 43 1 0.000000096 0.000000765 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003958 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 0.000000364 RMS 0.000000121 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 85 106 108 113 114 182 DE= -6.82D-12 DEPred=-1.91D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00019 0.00188 0.00299 0.00367 0.00704 Eigenvalues --- 0.00883 0.01338 0.01534 0.01624 0.01729 Eigenvalues --- 0.01813 0.01854 0.01934 0.01994 0.02057 Eigenvalues --- 0.02094 0.02126 0.02141 0.02155 0.02174 Eigenvalues --- 0.02194 0.02206 0.02231 0.02289 0.02342 Eigenvalues --- 0.02484 0.02540 0.02555 0.02641 0.02824 Eigenvalues --- 0.03024 0.03493 0.04288 0.05230 0.05636 Eigenvalues --- 0.05849 0.05948 0.06685 0.06780 0.07567 Eigenvalues --- 0.07746 0.08451 0.09146 0.10418 0.12301 Eigenvalues --- 0.12946 0.13765 0.14425 0.14657 0.15683 Eigenvalues --- 0.15952 0.15961 0.16002 0.16010 0.16039 Eigenvalues --- 0.16093 0.17467 0.18580 0.19581 0.20851 Eigenvalues --- 0.21683 0.21988 0.22638 0.22946 0.23258 Eigenvalues --- 0.23908 0.24215 0.24504 0.24759 0.24953 Eigenvalues --- 0.25933 0.26874 0.27124 0.27507 0.28615 Eigenvalues --- 0.29590 0.30444 0.31218 0.31662 0.32429 Eigenvalues --- 0.33129 0.34280 0.34363 0.34798 0.34899 Eigenvalues --- 0.35062 0.35296 0.35410 0.35441 0.35469 Eigenvalues --- 0.35488 0.35623 0.35728 0.35828 0.35946 Eigenvalues --- 0.36185 0.37492 0.39739 0.40255 0.41962 Eigenvalues --- 0.42539 0.44404 0.45123 0.45748 0.45972 Eigenvalues --- 0.47051 0.47714 0.47930 0.50028 0.50470 Eigenvalues --- 0.51145 0.51568 0.52345 0.52571 0.54158 Eigenvalues --- 0.55113 0.56005 0.56737 0.59768 0.61699 Eigenvalues --- 0.64223 0.70604 1.30298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.25670249D-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: 0.58070 0.41930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 -0.00001 -0.00001 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 0.00000 2.98018 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51791 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.076656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636817 5.304921 7.292594 2 9 0 -1.112326 7.929018 3.839615 3 9 0 3.889922 9.619456 3.879498 4 8 0 3.111872 5.625457 4.902889 5 1 0 3.255951 5.387751 3.965286 6 7 0 5.261706 7.451463 0.951929 7 7 0 4.353238 6.048855 2.459983 8 7 0 4.952823 7.085648 3.083781 9 7 0 2.052630 7.543069 8.479011 10 7 0 -0.385678 9.409267 15.450039 11 6 0 4.561712 6.314269 1.182967 12 6 0 5.485944 7.911054 2.171164 13 6 0 4.938225 7.172764 4.535991 14 6 0 3.537394 6.927706 5.062582 15 6 0 2.418964 8.007004 4.925720 16 6 0 1.062351 7.513008 4.591933 17 6 0 0.117061 8.365627 4.152976 18 6 0 0.347544 9.796752 4.257197 19 6 0 1.635725 10.182286 4.203036 20 6 0 2.660518 9.346065 4.363877 21 6 0 3.072407 7.578968 6.295709 22 6 0 2.291725 6.919488 7.363179 23 6 0 1.000696 5.525892 8.868879 24 6 0 1.320326 6.766173 9.349989 25 6 0 0.952465 7.318229 10.667598 26 6 0 0.309081 6.531095 11.632129 27 6 0 -0.038428 7.064073 12.863061 28 6 0 0.260185 8.402481 13.146028 29 6 0 0.906543 9.198320 12.194149 30 6 0 1.248355 8.654678 10.964926 31 6 0 -0.097592 8.960146 14.422286 32 1 0 4.195826 5.665567 0.400371 33 1 0 6.012062 8.815955 2.438650 34 1 0 0.832069 6.462203 4.716970 35 1 0 -0.482254 10.433415 4.558919 36 1 0 3.700056 8.372152 6.689687 37 1 0 0.433004 4.739038 9.343482 38 1 0 0.080728 5.490795 11.427708 39 1 0 -0.535762 6.451521 13.606458 40 1 0 1.135729 10.233643 12.420266 41 1 0 1.748479 9.261518 10.219702 42 1 0 5.324481 8.148061 4.821115 43 1 0 5.582426 6.391147 4.947671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134855 0.000000 3 F 5.944822 5.280308 0.000000 4 O 2.826520 4.927554 4.195798 0.000000 5 H 3.701274 5.055262 4.279790 0.977938 0.000000 6 N 7.612587 7.013920 3.892640 4.854500 4.166807 7 N 5.593434 5.942288 3.870256 2.772733 1.976622 8 N 5.646325 6.169975 2.860614 2.971601 2.557201 9 N 2.567059 5.629378 5.370526 4.193790 5.144617 10 N 9.353077 11.726939 12.337032 11.738503 12.701716 11 C 6.848454 6.469922 4.318199 4.051459 3.210100 12 C 6.916411 6.805969 2.895571 4.280478 3.815599 13 C 4.689028 6.137265 2.741574 2.421640 2.518336 14 C 3.349414 4.911025 2.961332 1.379284 1.911734 15 C 3.676289 3.695363 2.420392 2.480405 2.912639 16 C 3.535425 2.338432 3.597199 2.803584 3.117898 17 C 4.640558 1.341720 3.985142 4.127929 4.330774 18 C 5.572468 2.407078 3.566865 5.045605 5.289927 19 C 5.773565 3.572264 2.345817 4.840815 5.066480 20 C 5.094721 4.064138 1.349370 3.786447 4.022644 21 C 2.868097 4.864865 3.266496 2.399523 3.204058 22 C 1.743764 5.002221 4.688293 2.898307 3.849886 23 C 1.714104 5.960987 7.070984 4.494002 5.399118 24 C 2.543285 6.134674 6.683585 4.928242 5.885721 25 C 3.989035 7.159453 7.746134 6.384386 7.345323 26 C 4.700846 8.043498 9.080951 7.345644 8.292874 27 C 6.077102 9.128196 10.132439 8.680918 9.635009 28 C 6.764073 9.418985 10.026196 9.153869 10.116780 29 C 6.302150 8.688221 8.843716 8.413756 9.367728 30 C 4.985760 7.541184 7.623120 7.028312 7.981116 31 C 8.197643 10.681097 11.290941 10.584882 11.548035 32 H 7.360796 6.717744 5.275523 4.631331 3.697183 33 H 7.418281 7.314797 2.687961 4.966171 4.656108 34 H 2.936113 2.588816 4.474379 2.435613 2.755845 35 H 6.185863 2.680745 4.498896 6.012697 6.307560 36 H 3.745444 5.610553 3.080419 3.329105 4.065248 37 H 2.444491 6.546493 8.100857 5.261268 6.108588 38 H 4.422119 8.058999 9.409106 7.195779 8.110512 39 H 6.774930 9.894779 11.146132 9.473106 10.414456 40 H 7.129966 9.164749 8.994861 9.036121 9.973199 41 H 4.922915 7.117954 6.701648 6.583941 7.509744 42 H 5.271671 6.514891 2.260444 3.356466 3.553951 43 H 4.716606 6.957912 3.798361 2.586875 2.717419 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184953 1.350395 0.000000 9 N 8.183124 6.614694 6.142383 0.000000 10 N 15.681873 14.229942 13.668326 7.617301 0.000000 11 C 1.355206 1.320861 2.088322 7.812663 15.414442 12 C 1.322135 2.198687 1.341038 7.191105 14.596202 13 C 3.609406 2.432117 1.454894 4.900121 12.347564 14 C 4.488323 2.865573 2.438041 3.775603 11.377517 15 C 4.917400 3.695352 3.265284 3.602127 10.981514 16 C 5.557697 4.185558 4.194394 4.011351 11.117152 17 C 6.127787 5.116529 5.115284 4.810157 11.356300 18 C 6.369785 5.772547 5.471343 5.080366 11.223523 19 C 5.583442 5.244842 4.673868 5.042147 11.453327 20 C 4.690105 4.166739 3.464506 4.533724 11.497229 21 C 5.776268 4.323722 3.754439 2.409988 9.955406 22 C 7.085754 5.389728 5.042053 1.300423 8.874953 23 C 9.194679 7.251688 7.177709 2.308152 7.766229 24 C 9.302231 7.562095 7.249998 1.377838 6.863454 25 C 10.629277 8.974492 8.577368 2.459843 5.388396 26 C 11.808566 10.035738 9.744030 3.742486 4.831460 27 C 13.042874 11.337612 10.979407 4.880764 3.508985 28 C 13.214223 11.682646 11.180507 5.072721 2.596002 29 C 12.182219 10.795963 10.189925 4.225591 3.509296 30 C 10.854253 9.421501 8.848581 2.839420 4.832774 31 C 14.575621 13.091303 12.553173 6.477197 1.158007 32 H 2.151684 2.100878 3.128955 8.566372 16.170899 33 H 2.152953 3.226297 2.128883 7.333710 14.511352 34 H 5.897105 4.202795 4.476227 4.100121 11.196735 35 H 7.409149 6.856522 6.551615 5.490617 10.939594 36 H 6.017332 4.869780 4.028285 2.569644 9.721759 37 H 10.054441 8.029098 8.069647 3.351580 7.731191 38 H 11.850262 9.949165 9.792956 4.098175 5.634812 39 H 13.955201 12.178193 11.885009 5.846534 3.488492 40 H 12.501479 11.272625 10.566459 4.859361 3.489097 41 H 10.075251 8.793135 8.119336 2.464870 5.650918 42 H 3.931894 3.305288 2.070069 4.944818 12.131388 43 H 4.146455 2.795829 2.086341 5.124133 12.450985 11 12 13 14 15 11 C 0.000000 12 C 2.092956 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059181 3.622723 1.516469 0.000000 15 C 4.633025 4.123488 2.682261 1.560289 0.000000 16 C 5.030264 5.058334 3.891182 2.586490 1.481839 17 C 5.725727 5.741004 4.981290 3.820168 2.454486 18 C 6.271985 5.857520 5.295034 4.365228 2.817960 19 C 5.713473 4.910314 4.480468 3.866194 2.422310 20 C 4.787956 3.853606 3.152905 2.665626 1.472107 21 C 5.473356 4.790335 2.596707 1.470019 1.577046 22 C 6.611668 6.176023 3.880864 2.616200 2.672095 23 C 8.507386 8.406297 6.081960 4.784121 4.869898 24 C 8.798355 8.378463 6.035651 4.829424 4.724492 25 C 10.197687 9.648485 7.314646 6.184704 5.966087 26 C 11.283478 10.872628 8.496816 7.330638 7.183720 27 C 12.575695 12.064523 9.701494 8.582108 8.362373 28 C 12.883268 12.165430 9.875677 8.846307 8.508243 29 C 11.955088 11.094511 8.888460 7.933240 7.519090 30 C 10.589739 9.789810 7.559260 6.561996 6.185614 31 C 14.282484 13.504313 11.238017 10.244413 9.870477 32 H 1.080344 3.137248 4.463871 4.874704 5.396142 33 H 3.152568 1.080367 2.872637 4.071177 4.444127 34 H 5.140165 5.498986 4.171111 2.766754 2.224460 35 H 7.335258 6.905293 6.325660 5.357355 3.799879 36 H 5.941490 4.880477 2.758623 2.181824 2.210455 37 H 9.280172 9.329310 7.023675 5.723077 5.842967 38 H 11.212138 10.988977 8.597678 7.384313 7.353537 39 H 13.429304 13.006042 10.618762 9.477087 9.300815 40 H 12.384496 11.373780 9.273066 8.416218 7.922931 41 H 9.912777 8.976155 6.844118 5.936563 5.481752 42 H 4.144965 2.665424 1.087058 2.177442 2.910819 43 H 3.901380 3.166768 1.093344 2.117370 3.552319 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453308 0.000000 19 C 2.757724 2.368353 1.345726 0.000000 20 C 2.442590 2.734029 2.358886 1.332417 0.000000 21 C 2.635817 3.734194 4.061893 3.636014 2.650332 22 C 3.089245 4.138343 4.658928 4.589411 3.875577 23 C 4.716429 5.575361 6.319372 6.622338 6.135452 24 C 4.823216 5.569115 6.005601 6.185501 5.771764 25 C 6.079780 6.650957 6.899437 7.103536 6.838600 26 C 7.148142 7.703253 8.065706 8.383472 8.141301 27 C 8.356125 8.808167 9.037555 9.355324 9.204777 28 C 8.637545 8.994266 8.997940 9.221547 9.153039 29 C 7.788340 8.122629 7.979085 8.084416 8.025671 30 C 6.477117 6.911297 6.863630 6.943111 6.785725 31 C 10.003775 10.288744 10.209167 10.437006 10.436843 32 H 5.549855 6.165120 6.837476 6.435459 5.622510 33 H 5.552831 6.155708 6.029580 4.912458 3.901329 34 H 1.082984 2.110059 3.400790 3.840443 3.432865 35 H 3.303888 2.190825 1.088550 2.162303 3.331274 36 H 3.477958 4.390080 4.380163 3.704252 2.727369 37 H 5.537888 6.339820 7.173428 7.582853 7.140237 38 H 7.195885 7.822257 8.368314 8.753513 8.450807 39 H 9.216420 9.667383 9.968926 10.346899 10.199014 40 H 8.287946 8.536700 8.212661 8.232588 8.247313 41 H 5.932946 6.345810 6.148216 6.087758 5.927027 42 H 4.315272 5.254614 5.273147 4.257583 2.956515 43 H 4.670782 5.865180 6.283223 5.523013 4.196416 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865753 3.587728 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020649 2.507198 1.401372 27 C 7.285089 5.974883 4.404461 3.778443 2.422091 28 C 7.450747 6.306169 5.207411 4.267472 2.792395 29 C 6.488826 5.518159 4.955100 3.765076 2.422232 30 C 5.126978 4.131838 3.774130 2.485891 1.400732 31 C 8.831636 7.726844 6.621229 5.705454 4.230389 32 H 6.299062 7.326569 9.052291 9.464433 10.893421 33 H 5.004859 6.456662 8.791254 8.601197 9.775392 34 H 2.959509 3.056489 4.259514 4.668582 6.013090 35 H 4.878517 5.282663 6.697663 6.297008 7.005624 36 H 1.085497 2.132421 4.487385 3.914012 4.948109 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296668 4.842527 2.719408 2.734979 2.162686 39 H 8.230254 6.869659 5.065783 4.654203 3.406304 40 H 6.950412 6.155817 5.898603 4.635086 3.406622 41 H 4.470065 3.733624 4.042129 2.677025 2.147235 42 H 2.751387 4.143560 6.477290 6.201094 7.347415 43 H 3.086798 4.116131 6.092354 6.138936 7.417114 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415989 2.790834 2.407756 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916724 13.236441 13.617332 12.743348 11.368033 33 H 11.057334 12.179732 12.161537 11.017363 9.768126 34 H 6.935250 8.214549 8.668376 7.962417 6.634545 35 H 8.116934 8.972638 8.855188 7.858178 6.869923 36 H 6.270242 7.334704 7.315598 6.227790 4.936428 37 H 2.909421 4.244463 5.282995 5.313731 4.315798 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874164 3.393574 2.147391 1.083391 42 H 8.611546 9.726701 9.747615 8.659263 7.390390 43 H 8.515264 9.731404 9.979217 9.069484 7.753393 31 32 33 34 35 31 C 0.000000 32 H 15.030029 0.000000 33 H 13.451996 4.168721 0.000000 34 H 10.064648 5.530146 6.128884 0.000000 35 H 9.980206 7.868312 7.020531 4.186042 0.000000 36 H 8.634869 6.864902 4.859388 3.970500 5.126471 37 H 6.625219 9.746615 9.768513 4.953097 7.493709 38 H 4.586468 11.771437 11.271228 6.822181 8.480962 39 H 2.674092 14.050138 13.159958 8.994114 9.885156 40 H 2.674128 13.217768 11.199157 8.582351 8.028609 41 H 4.600056 10.739629 8.883774 6.241477 6.196288 42 H 11.056258 5.194191 2.568071 4.799451 6.245780 43 H 11.341547 4.809060 3.515604 4.756487 7.298727 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621978 2.243487 0.000000 39 H 8.335029 4.695111 2.459676 0.000000 40 H 6.548317 6.336490 4.959114 4.301788 0.000000 41 H 4.130452 4.790726 4.296397 4.958221 2.482533 42 H 2.486068 7.483301 8.843364 10.695931 8.924258 43 H 3.240728 6.969158 8.548110 10.602380 9.506712 41 42 43 41 H 0.000000 42 H 6.570564 0.000000 43 H 7.122674 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478805309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000027 0.000009 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1761 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000333 -0.000000204 -0.000001121 2 9 0.000000251 0.000001602 0.000000102 3 9 0.000000212 0.000001508 0.000000958 4 8 0.000000082 0.000000866 -0.000000774 5 1 0.000000125 0.000001406 -0.000000999 6 7 0.000000165 0.000002817 -0.000000099 7 7 0.000000008 0.000001955 -0.000000524 8 7 0.000000421 0.000001444 0.000000070 9 7 -0.000000118 -0.000000704 0.000000040 10 7 -0.000000183 -0.000003730 0.000000729 11 6 0.000000492 0.000003090 -0.000000415 12 6 -0.000000157 0.000001560 -0.000000370 13 6 -0.000000020 0.000000973 -0.000000315 14 6 -0.000000082 0.000000392 -0.000000305 15 6 -0.000000173 0.000001407 0.000000145 16 6 0.000000214 0.000001117 -0.000000061 17 6 -0.000000035 0.000001212 0.000000367 18 6 0.000000109 0.000001201 0.000000764 19 6 0.000000564 0.000001448 0.000001329 20 6 -0.000000171 0.000000870 0.000000874 21 6 -0.000000035 0.000000347 0.000000126 22 6 0.000000082 -0.000000487 -0.000000166 23 6 0.000000095 -0.000000861 -0.000000904 24 6 -0.000000137 -0.000000983 -0.000000407 25 6 -0.000000074 -0.000001605 -0.000000197 26 6 -0.000000116 -0.000002076 -0.000000619 27 6 -0.000000175 -0.000002574 -0.000000245 28 6 -0.000000180 -0.000002665 0.000000455 29 6 -0.000000127 -0.000002505 0.000000664 30 6 -0.000000069 -0.000001971 0.000000428 31 6 -0.000000190 -0.000003606 0.000000650 32 1 0.000000047 0.000002968 -0.000000795 33 1 0.000000177 0.000001852 0.000000684 34 1 -0.000000049 0.000001132 -0.000000542 35 1 0.000000124 0.000001185 0.000001159 36 1 -0.000000055 0.000000109 0.000000492 37 1 -0.000000181 -0.000001069 -0.000001447 38 1 -0.000000216 -0.000001965 -0.000001034 39 1 -0.000000265 -0.000002937 -0.000000577 40 1 -0.000000080 -0.000002508 0.000001222 41 1 -0.000000017 -0.000001538 0.000000688 42 1 0.000000092 0.000000860 0.000000362 43 1 -0.000000021 0.000000668 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 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 0.000000444 RMS 0.000000116 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 85 106 108 113 114 144 183 DE= 4.23D-11 DEPred=-7.08D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00035 0.00184 0.00258 0.00319 0.00695 Eigenvalues --- 0.01051 0.01273 0.01518 0.01614 0.01716 Eigenvalues --- 0.01821 0.01876 0.01938 0.01990 0.02052 Eigenvalues --- 0.02093 0.02120 0.02144 0.02155 0.02176 Eigenvalues --- 0.02196 0.02206 0.02241 0.02287 0.02363 Eigenvalues --- 0.02486 0.02542 0.02599 0.02708 0.02891 Eigenvalues --- 0.03035 0.03550 0.04256 0.05234 0.05584 Eigenvalues --- 0.05817 0.05885 0.06704 0.06810 0.07561 Eigenvalues --- 0.07824 0.08498 0.09145 0.10068 0.12160 Eigenvalues --- 0.12997 0.13742 0.14446 0.14685 0.15522 Eigenvalues --- 0.15918 0.15959 0.16000 0.16012 0.16042 Eigenvalues --- 0.16108 0.17351 0.18608 0.19970 0.20864 Eigenvalues --- 0.21861 0.22229 0.22534 0.23004 0.23350 Eigenvalues --- 0.23936 0.24236 0.24503 0.24736 0.24800 Eigenvalues --- 0.25938 0.26396 0.27110 0.27375 0.28704 Eigenvalues --- 0.29940 0.30455 0.31265 0.31949 0.32748 Eigenvalues --- 0.33087 0.34330 0.34403 0.34818 0.34935 Eigenvalues --- 0.35083 0.35294 0.35392 0.35444 0.35451 Eigenvalues --- 0.35510 0.35634 0.35800 0.35833 0.35947 Eigenvalues --- 0.36195 0.37943 0.39798 0.41199 0.41778 Eigenvalues --- 0.42528 0.44053 0.45205 0.45734 0.45955 Eigenvalues --- 0.47089 0.47472 0.47923 0.49978 0.50804 Eigenvalues --- 0.51088 0.51515 0.52311 0.52743 0.54070 Eigenvalues --- 0.55251 0.56119 0.57523 0.59860 0.63347 Eigenvalues --- 0.64311 0.73101 1.30198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.24770890D-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: 1.02756 -0.02756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 -0.00000 0.00001 0.00001 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 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0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.668007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636833 5.304907 7.292607 2 9 0 -1.112307 7.928991 3.839579 3 9 0 3.889938 9.619459 3.879546 4 8 0 3.111876 5.625452 4.902893 5 1 0 3.255950 5.387751 3.965288 6 7 0 5.261676 7.451501 0.951929 7 7 0 4.353215 6.048878 2.459974 8 7 0 4.952817 7.085656 3.083780 9 7 0 2.052637 7.543059 8.479019 10 7 0 -0.385691 9.409290 15.450030 11 6 0 4.561675 6.314310 1.182960 12 6 0 5.485933 7.911071 2.171168 13 6 0 4.938228 7.172756 4.535992 14 6 0 3.537399 6.927699 5.062589 15 6 0 2.418965 8.007001 4.925732 16 6 0 1.062358 7.512999 4.591936 17 6 0 0.117073 8.365609 4.152952 18 6 0 0.347550 9.796735 4.257154 19 6 0 1.635730 10.182278 4.203016 20 6 0 2.660521 9.346060 4.363889 21 6 0 3.072412 7.578959 6.295717 22 6 0 2.291734 6.919476 7.363189 23 6 0 1.000713 5.525878 8.868893 24 6 0 1.320336 6.766164 9.349999 25 6 0 0.952471 7.318225 10.667605 26 6 0 0.309064 6.531102 11.632130 27 6 0 -0.038449 7.064085 12.863059 28 6 0 0.260182 8.402489 13.146028 29 6 0 0.906562 9.198318 12.194154 30 6 0 1.248378 8.654670 10.964935 31 6 0 -0.097601 8.960161 14.422281 32 1 0 4.195772 5.665623 0.400360 33 1 0 6.012062 8.815963 2.438661 34 1 0 0.832074 6.462196 4.716988 35 1 0 -0.482260 10.433399 4.558845 36 1 0 3.700061 8.372144 6.689695 37 1 0 0.433026 4.739022 9.343497 38 1 0 0.080694 5.490805 11.427707 39 1 0 -0.535802 6.451543 13.606451 40 1 0 1.135760 10.233637 12.420273 41 1 0 1.748517 9.261501 10.219715 42 1 0 5.324493 8.148047 4.821125 43 1 0 5.582425 6.391128 4.947660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134880 0.000000 3 F 5.944815 5.280316 0.000000 4 O 2.826524 4.927540 4.195797 0.000000 5 H 3.701278 5.055233 4.279794 0.977938 0.000000 6 N 7.612591 7.013856 3.892640 4.854504 4.166812 7 N 5.593439 5.942227 3.870253 2.772736 1.976625 8 N 5.646330 6.169942 2.860614 2.971604 2.557204 9 N 2.567059 5.629407 5.370500 4.193792 5.144617 10 N 9.353080 11.726970 12.336988 11.738505 12.701717 11 C 6.848458 6.469845 4.318196 4.051462 3.210105 12 C 6.916415 6.805930 2.895573 4.280481 3.815603 13 C 4.689029 6.137252 2.741567 2.421638 2.518333 14 C 3.349415 4.911019 2.961325 1.379283 1.911733 15 C 3.676294 3.695362 2.420390 2.480408 2.912639 16 C 3.535437 2.338431 3.597205 2.803579 3.117886 17 C 4.640583 1.341720 3.985148 4.127920 4.330751 18 C 5.572499 2.407077 3.566865 5.045600 5.289907 19 C 5.773588 3.572268 2.345816 4.840816 5.066469 20 C 5.094727 4.064139 1.349370 3.786446 4.022639 21 C 2.868098 4.864875 3.266477 2.399522 3.204056 22 C 1.743763 5.002244 4.688276 2.898308 3.849886 23 C 1.714104 5.961024 7.070970 4.494005 5.399122 24 C 2.543286 6.134709 6.683563 4.928245 5.885723 25 C 3.989036 7.159489 7.746105 6.384389 7.345325 26 C 4.700849 8.043522 9.080923 7.345651 8.292880 27 C 6.077105 9.128221 10.132407 8.680925 9.635014 28 C 6.764075 9.419019 10.026157 9.153872 10.116781 29 C 6.302150 8.688265 8.843676 8.413755 9.367726 30 C 4.985759 7.541229 7.623083 7.028310 7.981113 31 C 8.197645 10.681130 11.290900 10.584885 11.548036 32 H 7.360799 6.717646 5.275518 4.631333 3.697187 33 H 7.418284 7.314774 2.687966 4.966173 4.656111 34 H 2.936115 2.588813 4.474388 2.435611 2.755841 35 H 6.185907 2.680740 4.498895 6.012698 6.307542 36 H 3.745444 5.610565 3.080388 3.329106 4.065247 37 H 2.444489 6.546532 8.100844 5.261270 6.108592 38 H 4.422124 8.059013 9.409084 7.195790 8.110523 39 H 6.774934 9.894797 11.146100 9.473115 10.414464 40 H 7.129966 9.164797 8.994817 9.036117 9.973194 41 H 4.922913 7.118008 6.701609 6.583936 7.509738 42 H 5.271670 6.514892 2.260437 3.356464 3.553950 43 H 4.716603 6.957895 3.798354 2.586866 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614691 6.142383 0.000000 10 N 15.681856 14.229938 13.668323 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414429 12 C 1.322135 2.198687 1.341038 7.191101 14.596190 13 C 3.609407 2.432116 1.454894 4.900125 12.347567 14 C 4.488321 2.865569 2.438041 3.775603 11.377515 15 C 4.917386 3.695338 3.265282 3.602123 10.981501 16 C 5.557671 4.185529 4.194381 4.011355 11.117147 17 C 6.127730 5.116475 5.115255 4.810183 11.356320 18 C 6.369715 5.772490 5.471311 5.080405 11.223556 19 C 5.583385 5.244799 4.673845 5.042170 11.453338 20 C 4.690077 4.166715 3.464495 4.533722 11.497214 21 C 5.776261 4.323716 3.754438 2.409987 9.955402 22 C 7.085750 5.389727 5.042054 1.300423 8.874952 23 C 9.194680 7.251692 7.177713 2.308152 7.766232 24 C 9.302227 7.562096 7.250000 1.377838 6.863455 25 C 10.629269 8.974492 8.577369 2.459842 5.388396 26 C 11.808564 10.035743 9.744037 3.742487 4.831460 27 C 13.042868 11.337615 10.979412 4.880764 3.508986 28 C 13.214210 11.682643 11.180505 5.072720 2.596001 29 C 12.182200 10.795955 10.189918 4.225588 3.509295 30 C 10.854237 9.421492 8.848575 2.839417 4.832774 31 C 14.575606 13.091299 12.553171 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170882 33 H 2.152953 3.226296 2.128882 7.333707 14.511340 34 H 5.897098 4.202782 4.476225 4.100112 11.196718 35 H 7.409072 6.856464 6.551585 5.490676 10.939653 36 H 6.017324 4.869776 4.028284 2.569643 9.721754 37 H 10.054443 8.029103 8.069651 3.351580 7.731199 38 H 11.850267 9.949176 9.792969 4.098178 5.634813 39 H 13.955199 12.178200 11.885017 5.846535 3.488493 40 H 12.501454 11.272612 10.566447 4.859357 3.489095 41 H 10.075229 8.793121 8.119323 2.464864 5.650918 42 H 3.931895 3.305288 2.070069 4.944820 12.131387 43 H 4.146460 2.795831 2.086341 5.124144 12.451003 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059176 3.622723 1.516470 0.000000 15 C 4.633006 4.123483 2.682265 1.560293 0.000000 16 C 5.030228 5.058319 3.891178 2.586488 1.481837 17 C 5.725659 5.740969 4.981281 3.820164 2.454485 18 C 6.271906 5.857478 5.295030 4.365229 2.817961 19 C 5.713412 4.910280 4.480467 3.866198 2.422314 20 C 4.787923 3.853591 3.152906 2.665627 1.472106 21 C 5.473347 4.790332 2.596710 1.470019 1.577045 22 C 6.611663 6.176021 3.880866 2.616200 2.672095 23 C 8.507387 8.406299 6.081962 4.784122 4.869900 24 C 8.798351 8.378462 6.035655 4.829425 4.724490 25 C 10.197681 9.648481 7.314650 6.184704 5.966081 26 C 11.283477 10.872630 8.496826 7.330641 7.183713 27 C 12.575691 12.064522 9.701503 8.582110 8.362364 28 C 12.883258 12.165422 9.875681 8.846306 8.508233 29 C 11.955072 11.094498 8.888458 7.933236 7.519080 30 C 10.589724 9.789798 7.559258 6.561991 6.185606 31 C 14.282472 13.504303 11.238021 10.244411 9.870465 32 H 1.080343 3.137247 4.463871 4.874698 5.396118 33 H 3.152567 1.080367 2.872637 4.071179 4.444129 34 H 5.140150 5.498985 4.171110 2.766752 2.224459 35 H 7.335174 6.905249 6.325662 5.357363 3.799884 36 H 5.941481 4.880472 2.758628 2.181823 2.210453 37 H 9.280175 9.329312 7.023676 5.723077 5.842970 38 H 11.212145 10.988985 8.597694 7.384321 7.353532 39 H 13.429305 13.006044 10.618775 9.477091 9.300805 40 H 12.384475 11.373762 9.273060 8.416211 7.922921 41 H 9.912757 8.976137 6.844109 5.936554 5.481746 42 H 4.144965 2.665425 1.087058 2.177444 2.910830 43 H 3.901384 3.166771 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734206 4.061914 3.636031 2.650332 22 C 3.089252 4.138366 4.658961 4.589434 3.875579 23 C 4.716440 5.575392 6.319413 6.622364 6.135456 24 C 4.823223 5.569145 6.005643 6.185526 5.771764 25 C 6.079783 6.650986 6.899480 7.103559 6.838595 26 C 7.148140 7.703271 8.065737 8.383487 8.141294 27 C 8.356121 8.808185 9.037586 9.355337 9.204767 28 C 8.637543 8.994290 8.997979 9.221563 9.153028 29 C 7.788343 8.122662 7.979133 8.084438 8.025662 30 C 6.477123 6.911333 6.863682 6.943138 6.785719 31 C 10.003772 10.288766 10.209203 10.437020 10.436830 32 H 5.549811 6.165035 6.837380 6.435385 5.622471 33 H 5.552826 6.155689 6.029554 4.912438 3.901324 34 H 1.082984 2.110058 3.400788 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390093 4.380188 3.704271 2.727367 37 H 5.537900 6.339852 7.173469 7.582880 7.140241 38 H 7.195880 7.822269 8.368337 8.753525 8.450800 39 H 9.216413 9.667396 9.968950 10.346908 10.199003 40 H 8.287950 8.536736 8.212714 8.232613 8.247303 41 H 5.932956 6.345854 6.148278 6.087792 5.927023 42 H 4.315277 5.254619 5.273159 4.257597 2.956526 43 H 4.670775 5.865169 6.283221 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100115 4.722889 3.020651 2.507199 1.401372 27 C 7.285090 5.974884 4.404464 3.778444 2.422091 28 C 7.450745 6.306169 5.207414 4.267473 2.792396 29 C 6.488820 5.518156 4.955102 3.765076 2.422232 30 C 5.126973 4.131836 3.774131 2.485890 1.400732 31 C 8.831634 7.726843 6.621232 5.705455 4.230390 32 H 6.299050 7.326561 9.052292 9.464427 10.893412 33 H 5.004857 6.456661 8.791255 8.601195 9.775387 34 H 2.959503 3.056484 4.259512 4.668575 6.013079 35 H 4.878549 5.282711 6.697722 6.297072 7.005691 36 H 1.085497 2.132421 4.487383 3.914011 4.948107 37 H 4.931589 3.482930 1.080121 2.212841 2.945398 38 H 6.296673 4.842531 2.719411 2.734981 2.162686 39 H 8.230255 6.869661 5.065786 4.654204 3.406304 40 H 6.950405 6.155813 5.898604 4.635086 3.406622 41 H 4.470057 3.733619 4.042130 2.677023 2.147235 42 H 2.751391 4.143561 6.477289 6.201095 7.347415 43 H 3.086805 4.116136 6.092357 6.138945 7.417126 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916720 13.236434 13.617319 12.743328 11.368016 33 H 11.057334 12.179730 12.161529 11.017348 9.768114 34 H 6.935234 8.214533 8.668362 7.962407 6.634538 35 H 8.116987 8.972692 8.855253 7.858256 6.870005 36 H 6.270244 7.334704 7.315594 6.227782 4.936420 37 H 2.909425 4.244469 5.283001 5.313736 4.315803 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611552 9.726706 9.747615 8.659257 7.390384 43 H 8.515284 9.731425 9.979233 9.069492 7.753398 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064633 5.530124 6.128888 0.000000 35 H 9.980269 7.868207 7.020505 4.186040 0.000000 36 H 8.634865 6.864891 4.859384 3.970494 5.126510 37 H 6.625226 9.746618 9.768513 4.953096 7.493769 38 H 4.586468 11.771441 11.271235 6.822164 8.481003 39 H 2.674091 14.050135 13.159959 8.994095 9.885201 40 H 2.674128 13.217743 11.199138 8.582342 8.028694 41 H 4.600056 10.739606 8.883756 6.241473 6.196383 42 H 11.056258 5.194190 2.568073 4.799455 6.245799 43 H 11.341564 4.809064 3.515606 4.756479 7.298735 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621985 2.243489 0.000000 39 H 8.335031 4.695117 2.459676 0.000000 40 H 6.548306 6.336496 4.959114 4.301788 0.000000 41 H 4.130438 4.790730 4.296397 4.958221 2.482534 42 H 2.486072 7.483298 8.843375 10.695940 8.924249 43 H 3.240741 6.969157 8.548137 10.602406 9.506716 41 42 43 41 H 0.000000 42 H 6.570552 0.000000 43 H 7.122672 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276223 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2480575398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000038 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2014 751. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000117 -0.000000154 -0.000001113 2 9 0.000000065 0.000001543 0.000000067 3 9 0.000000195 0.000001331 0.000000935 4 8 -0.000000025 0.000001009 -0.000000778 5 1 -0.000000008 0.000001294 -0.000001101 6 7 0.000000140 0.000002551 0.000000077 7 7 0.000000021 0.000001986 -0.000000662 8 7 0.000000114 0.000001618 -0.000000099 9 7 -0.000000058 -0.000000774 0.000000010 10 7 -0.000000149 -0.000003889 0.000000735 11 6 0.000000150 0.000002516 -0.000000571 12 6 0.000000142 0.000002138 0.000000278 13 6 -0.000000048 0.000001004 -0.000000082 14 6 0.000000013 0.000000859 -0.000000206 15 6 0.000000136 0.000000794 0.000000052 16 6 0.000000014 0.000001067 -0.000000095 17 6 0.000000204 0.000001464 0.000000299 18 6 0.000000292 0.000001284 0.000000992 19 6 -0.000000077 0.000001340 0.000001205 20 6 0.000000175 0.000001104 0.000000900 21 6 0.000000100 0.000000208 0.000000070 22 6 -0.000000053 -0.000000238 -0.000000299 23 6 -0.000000103 -0.000000778 -0.000000990 24 6 -0.000000103 -0.000001059 -0.000000430 25 6 -0.000000138 -0.000001692 -0.000000152 26 6 -0.000000150 -0.000002044 -0.000000528 27 6 -0.000000134 -0.000002685 -0.000000367 28 6 -0.000000140 -0.000002801 0.000000301 29 6 -0.000000122 -0.000002450 0.000000690 30 6 -0.000000101 -0.000001825 0.000000456 31 6 -0.000000220 -0.000003293 0.000000671 32 1 0.000000144 0.000002905 -0.000000838 33 1 0.000000185 0.000001949 0.000000668 34 1 0.000000026 0.000001044 -0.000000584 35 1 0.000000208 0.000001172 0.000001242 36 1 0.000000017 0.000000054 0.000000403 37 1 -0.000000185 -0.000001045 -0.000001311 38 1 -0.000000209 -0.000002047 -0.000001070 39 1 -0.000000237 -0.000002994 -0.000000591 40 1 -0.000000051 -0.000002495 0.000001198 41 1 -0.000000034 -0.000001538 0.000000755 42 1 0.000000069 0.000000818 0.000000345 43 1 0.000000052 0.000000750 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000042 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 85 106 108 113 114 184 DE= -3.46D-11 DEPred=-2.67D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00025 0.00254 0.00266 0.00310 0.00706 Eigenvalues --- 0.01044 0.01369 0.01545 0.01610 0.01753 Eigenvalues --- 0.01819 0.01881 0.01944 0.01992 0.02060 Eigenvalues --- 0.02093 0.02123 0.02144 0.02152 0.02176 Eigenvalues --- 0.02195 0.02206 0.02240 0.02295 0.02360 Eigenvalues --- 0.02507 0.02543 0.02631 0.02783 0.02937 Eigenvalues --- 0.03026 0.03511 0.04187 0.05218 0.05612 Eigenvalues --- 0.05867 0.05911 0.06713 0.06834 0.07580 Eigenvalues --- 0.07826 0.08374 0.09157 0.10513 0.12156 Eigenvalues --- 0.13016 0.13786 0.14465 0.14768 0.15677 Eigenvalues --- 0.15950 0.15956 0.15996 0.16014 0.16028 Eigenvalues --- 0.16121 0.17424 0.18583 0.19861 0.20854 Eigenvalues --- 0.21948 0.22083 0.22614 0.22924 0.23162 Eigenvalues --- 0.23938 0.24121 0.24413 0.24806 0.24886 Eigenvalues --- 0.25922 0.26574 0.26854 0.27404 0.28718 Eigenvalues --- 0.29841 0.30489 0.31329 0.31955 0.32717 Eigenvalues --- 0.33112 0.34341 0.34410 0.34783 0.34925 Eigenvalues --- 0.35086 0.35296 0.35404 0.35447 0.35454 Eigenvalues --- 0.35500 0.35625 0.35814 0.35834 0.35950 Eigenvalues --- 0.36186 0.37942 0.39719 0.41523 0.41957 Eigenvalues --- 0.42512 0.44853 0.45241 0.45676 0.46005 Eigenvalues --- 0.47037 0.47542 0.47875 0.50084 0.50778 Eigenvalues --- 0.51122 0.51524 0.52266 0.52890 0.54094 Eigenvalues --- 0.55336 0.56153 0.57644 0.60008 0.63924 Eigenvalues --- 0.64421 0.76374 1.30450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.33439088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27510 0.72490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 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0.00000 0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.951532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636812 5.304916 7.292599 2 9 0 -1.112309 7.929005 3.839571 3 9 0 3.889940 9.619459 3.879540 4 8 0 3.111869 5.625453 4.902892 5 1 0 3.255948 5.387751 3.965288 6 7 0 5.261688 7.451490 0.951934 7 7 0 4.353223 6.048869 2.459979 8 7 0 4.952821 7.085651 3.083784 9 7 0 2.052632 7.543062 8.479017 10 7 0 -0.385676 9.409280 15.450039 11 6 0 4.561689 6.314298 1.182964 12 6 0 5.485939 7.911064 2.171173 13 6 0 4.938225 7.172754 4.535996 14 6 0 3.537394 6.927700 5.062588 15 6 0 2.418963 8.007003 4.925726 16 6 0 1.062355 7.513005 4.591928 17 6 0 0.117072 8.365619 4.152946 18 6 0 0.347553 9.796744 4.257153 19 6 0 1.635733 10.182283 4.203016 20 6 0 2.660523 9.346063 4.363886 21 6 0 3.072405 7.578961 6.295714 22 6 0 2.291724 6.919481 7.363185 23 6 0 1.000696 5.525886 8.868886 24 6 0 1.320328 6.766168 9.349996 25 6 0 0.952468 7.318226 10.667605 26 6 0 0.309088 6.531094 11.632139 27 6 0 -0.038421 7.064074 12.863070 28 6 0 0.260188 8.402484 13.146032 29 6 0 0.906543 9.198322 12.194149 30 6 0 1.248355 8.654677 10.964928 31 6 0 -0.097590 8.960153 14.422289 32 1 0 4.195792 5.665608 0.400365 33 1 0 6.012064 8.815958 2.438665 34 1 0 0.832069 6.462202 4.716975 35 1 0 -0.482255 10.433409 4.558847 36 1 0 3.700054 8.372145 6.689694 37 1 0 0.433002 4.739034 9.343489 38 1 0 0.080737 5.490792 11.427722 39 1 0 -0.535754 6.451524 13.606470 40 1 0 1.135726 10.233646 12.420263 41 1 0 1.748476 9.261515 10.219701 42 1 0 5.324490 8.148045 4.821128 43 1 0 5.582420 6.391127 4.947668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134872 0.000000 3 F 5.944816 5.280314 0.000000 4 O 2.826524 4.927543 4.195798 0.000000 5 H 3.701278 5.055239 4.279795 0.977938 0.000000 6 N 7.612591 7.013865 3.892642 4.854503 4.166811 7 N 5.593440 5.942241 3.870258 2.772736 1.976625 8 N 5.646331 6.169948 2.860616 2.971604 2.557203 9 N 2.567059 5.629411 5.370504 4.193791 5.144617 10 N 9.353079 11.726985 12.336997 11.738504 12.701718 11 C 6.848459 6.469860 4.318201 4.051462 3.210105 12 C 6.916415 6.805934 2.895573 4.280481 3.815602 13 C 4.689031 6.137254 2.741569 2.421638 2.518333 14 C 3.349416 4.911020 2.961326 1.379283 1.911733 15 C 3.676292 3.695362 2.420390 2.480407 2.912639 16 C 3.535433 2.338431 3.597204 2.803580 3.117889 17 C 4.640575 1.341720 3.985147 4.127922 4.330757 18 C 5.572490 2.407077 3.566865 5.045601 5.289912 19 C 5.773581 3.572267 2.345816 4.840816 5.066473 20 C 5.094724 4.064138 1.349371 3.786447 4.022641 21 C 2.868098 4.864874 3.266480 2.399522 3.204057 22 C 1.743763 5.002243 4.688278 2.898308 3.849887 23 C 1.714104 5.961022 7.070972 4.494005 5.399122 24 C 2.543286 6.134713 6.683567 4.928244 5.885724 25 C 3.989036 7.159497 7.746110 6.384388 7.345325 26 C 4.700848 8.043547 9.080930 7.345648 8.292878 27 C 6.077104 9.128247 10.132415 8.680922 9.635012 28 C 6.764075 9.419032 10.026166 9.153871 10.116781 29 C 6.302150 8.688263 8.843683 8.413756 9.367727 30 C 4.985759 7.541223 7.623089 7.028311 7.981115 31 C 8.197645 10.681144 11.290909 10.584884 11.548036 32 H 7.360800 6.717666 5.275523 4.631334 3.697187 33 H 7.418283 7.314774 2.687963 4.966172 4.656110 34 H 2.936114 2.588813 4.474387 2.435611 2.755842 35 H 6.185894 2.680740 4.498895 6.012698 6.307546 36 H 3.745445 5.610563 3.080392 3.329105 4.065247 37 H 2.444490 6.546527 8.100846 5.261271 6.108593 38 H 4.422122 8.059050 9.409090 7.195784 8.110518 39 H 6.774933 9.894831 11.146108 9.473110 10.414462 40 H 7.129965 9.164787 8.994824 9.036120 9.973196 41 H 4.922913 7.117987 6.701614 6.583939 7.509741 42 H 5.271672 6.514892 2.260438 3.356464 3.553950 43 H 4.716607 6.957898 3.798356 2.586867 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142382 0.000000 10 N 15.681859 14.229940 13.668323 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414433 12 C 1.322135 2.198687 1.341038 7.191101 14.596191 13 C 3.609407 2.432116 1.454894 4.900123 12.347563 14 C 4.488321 2.865571 2.438041 3.775603 11.377515 15 C 4.917388 3.695343 3.265283 3.602127 10.981509 16 C 5.557674 4.185536 4.194383 4.011361 11.117159 17 C 6.127739 5.116487 5.115260 4.810186 11.356333 18 C 6.369727 5.772504 5.471318 5.080405 11.223566 19 C 5.583397 5.244811 4.673851 5.042170 11.453346 20 C 4.690083 4.166723 3.464499 4.533724 11.497222 21 C 5.776262 4.323719 3.754439 2.409987 9.955403 22 C 7.085751 5.389728 5.042055 1.300423 8.874953 23 C 9.194680 7.251693 7.177713 2.308152 7.766231 24 C 9.302228 7.562097 7.249999 1.377838 6.863455 25 C 10.629271 8.974493 8.577368 2.459842 5.388396 26 C 11.808564 10.035741 9.744032 3.742486 4.831461 27 C 13.042869 11.337614 10.979408 4.880764 3.508986 28 C 13.214213 11.682645 11.180505 5.072720 2.596002 29 C 12.182205 10.795959 10.189921 4.225590 3.509295 30 C 10.854241 9.421497 8.848578 2.839419 4.832774 31 C 14.575609 13.091301 12.553170 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170888 33 H 2.152953 3.226296 2.128883 7.333705 14.511339 34 H 5.897097 4.202785 4.476225 4.100121 11.196733 35 H 7.409086 6.856478 6.551591 5.490673 10.939663 36 H 6.017325 4.869778 4.028285 2.569641 9.721753 37 H 10.054443 8.029105 8.069651 3.351579 7.731196 38 H 11.850263 9.949172 9.792960 4.098175 5.634814 39 H 13.955198 12.178198 11.885011 5.846534 3.488494 40 H 12.501461 11.272618 10.566453 4.859360 3.489095 41 H 10.075235 8.793128 8.119330 2.464867 5.650918 42 H 3.931895 3.305288 2.070069 4.944817 12.131383 43 H 4.146460 2.795829 2.086341 5.124138 12.450993 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633011 4.123483 2.682265 1.560292 0.000000 16 C 5.030235 5.058320 3.891179 2.586488 1.481837 17 C 5.725672 5.740973 4.981282 3.820165 2.454485 18 C 6.271923 5.857484 5.295031 4.365229 2.817961 19 C 5.713426 4.910286 4.480468 3.866198 2.422313 20 C 4.787932 3.853594 3.152907 2.665627 1.472106 21 C 5.473349 4.790332 2.596710 1.470019 1.577046 22 C 6.611665 6.176021 3.880865 2.616200 2.672096 23 C 8.507388 8.406298 6.081962 4.784122 4.869901 24 C 8.798353 8.378461 6.035652 4.829424 4.724493 25 C 10.197683 9.648480 7.314646 6.184704 5.966086 26 C 11.283478 10.872626 8.496817 7.330638 7.183722 27 C 12.575693 12.064519 9.701495 8.582108 8.362373 28 C 12.883261 12.165423 9.875677 8.846306 8.508240 29 C 11.955077 11.094501 8.888459 7.933238 7.519084 30 C 10.589729 9.789801 7.559260 6.561993 6.185609 31 C 14.282476 13.504304 11.238017 10.244411 9.870473 32 H 1.080343 3.137247 4.463871 4.874700 5.396124 33 H 3.152567 1.080367 2.872637 4.071177 4.444126 34 H 5.140153 5.498983 4.171110 2.766752 2.224459 35 H 7.335192 6.905255 6.325662 5.357362 3.799884 36 H 5.941483 4.880473 2.758628 2.181824 2.210454 37 H 9.280176 9.329312 7.023676 5.723078 5.842970 38 H 11.212143 10.988978 8.597679 7.384315 7.353541 39 H 13.429305 13.006039 10.618763 9.477088 9.300816 40 H 12.384482 11.373768 9.273065 8.416214 7.922924 41 H 9.912763 8.976144 6.844117 5.936559 5.481744 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166772 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061910 3.636027 2.650331 22 C 3.089253 4.138364 4.658957 4.589430 3.875578 23 C 4.716441 5.575390 6.319407 6.622360 6.135455 24 C 4.823228 5.569147 6.005642 6.185526 5.771766 25 C 6.079791 6.650992 6.899483 7.103561 6.838600 26 C 7.148156 7.703291 8.065753 8.383498 8.141303 27 C 8.356138 8.808205 9.037603 9.355349 9.204777 28 C 8.637555 8.994301 8.997987 9.221569 9.153035 29 C 7.788346 8.122661 7.979128 8.084436 8.025665 30 C 6.477124 6.911328 6.863673 6.943133 6.785720 31 C 10.003784 10.288778 10.209212 10.437027 10.436838 32 H 5.549820 6.165053 6.837401 6.435403 5.622482 33 H 5.552824 6.155688 6.029555 4.912438 3.901322 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390091 4.380183 3.704266 2.727366 37 H 5.537900 6.339848 7.173462 7.582875 7.140239 38 H 7.195902 7.822297 8.368362 8.753541 8.450811 39 H 9.216435 9.667423 9.968974 10.346925 10.199015 40 H 8.287949 8.536728 8.212701 8.232605 8.247304 41 H 5.932949 6.345836 6.148255 6.087776 5.927019 42 H 4.315276 5.254618 5.273157 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020651 2.507198 1.401372 27 C 7.285088 5.974883 4.404463 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488823 5.518157 4.955101 3.765076 2.422232 30 C 5.126975 4.131837 3.774130 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299053 7.326564 9.052294 9.464430 10.893416 33 H 5.004856 6.456660 8.791253 8.601194 9.775385 34 H 2.959506 3.056488 4.259518 4.668584 6.013091 35 H 4.878544 5.282704 6.697713 6.297069 7.005692 36 H 1.085497 2.132421 4.487383 3.914009 4.948105 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296669 4.842528 2.719411 2.734980 2.162686 39 H 8.230253 6.869660 5.065786 4.654203 3.406304 40 H 6.950408 6.155816 5.898603 4.635086 3.406622 41 H 4.470061 3.733621 4.042128 2.677024 2.147235 42 H 2.751390 4.143561 6.477288 6.201092 7.347412 43 H 3.086803 4.116134 6.092355 6.138940 7.417118 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916724 13.236439 13.617324 12.743335 11.368021 33 H 11.057329 12.179725 12.161528 11.017351 9.768116 34 H 6.935254 8.214553 8.668376 7.962414 6.634542 35 H 8.117004 8.972710 8.855260 7.858247 6.869991 36 H 6.270238 7.334700 7.315593 6.227784 4.936423 37 H 2.909425 4.244468 5.282998 5.313733 4.315799 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611543 9.726698 9.747611 8.659259 7.390387 43 H 8.515268 9.731409 9.979223 9.069491 7.753399 31 32 33 34 35 31 C 0.000000 32 H 15.030020 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064648 5.530128 6.128883 0.000000 35 H 9.980277 7.868229 7.020506 4.186041 0.000000 36 H 8.634864 6.864894 4.859384 3.970496 5.126503 37 H 6.625223 9.746620 9.768513 4.953100 7.493758 38 H 4.586468 11.771442 11.271226 6.822189 8.481030 39 H 2.674091 14.050139 13.159952 8.994119 9.885229 40 H 2.674128 13.217751 11.199144 8.582345 8.028675 41 H 4.600057 10.739612 8.883762 6.241470 6.196351 42 H 11.056254 5.194190 2.568073 4.799454 6.245796 43 H 11.341554 4.809062 3.515608 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621976 2.243492 0.000000 39 H 8.335025 4.695117 2.459677 0.000000 40 H 6.548311 6.336492 4.959113 4.301787 0.000000 41 H 4.130446 4.790726 4.296396 4.958221 2.482534 42 H 2.486072 7.483299 8.843361 10.695928 8.924255 43 H 3.240739 6.969158 8.548112 10.602384 9.506720 41 42 43 41 H 0.000000 42 H 6.570562 0.000000 43 H 7.122681 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2476953511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000031 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2280 1539. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000069 -0.000000143 -0.000001038 2 9 0.000000060 0.000001535 0.000000056 3 9 0.000000163 0.000001325 0.000000987 4 8 -0.000000036 0.000000944 -0.000000901 5 1 -0.000000020 0.000001321 -0.000001002 6 7 0.000000122 0.000002581 0.000000059 7 7 0.000000076 0.000002015 -0.000000651 8 7 0.000000110 0.000001640 -0.000000195 9 7 -0.000000086 -0.000000731 -0.000000026 10 7 -0.000000178 -0.000003889 0.000000702 11 6 0.000000050 0.000002486 -0.000000594 12 6 0.000000183 0.000002115 0.000000383 13 6 0.000000064 0.000001014 -0.000000110 14 6 0.000000086 0.000000719 -0.000000244 15 6 0.000000078 0.000000957 0.000000125 16 6 0.000000042 0.000001077 -0.000000059 17 6 0.000000194 0.000001456 0.000000320 18 6 0.000000181 0.000001208 0.000000995 19 6 0.000000123 0.000001366 0.000001177 20 6 0.000000158 0.000001059 0.000000821 21 6 0.000000034 0.000000254 0.000000047 22 6 -0.000000038 -0.000000235 -0.000000307 23 6 -0.000000140 -0.000000845 -0.000000963 24 6 -0.000000104 -0.000001083 -0.000000428 25 6 -0.000000120 -0.000001686 -0.000000134 26 6 -0.000000194 -0.000002077 -0.000000578 27 6 -0.000000251 -0.000002844 -0.000000405 28 6 -0.000000129 -0.000002886 0.000000195 29 6 0.000000023 -0.000002309 0.000000603 30 6 -0.000000038 -0.000001890 0.000000440 31 6 -0.000000230 -0.000003180 0.000000892 32 1 0.000000103 0.000002924 -0.000000843 33 1 0.000000190 0.000001922 0.000000677 34 1 0.000000021 0.000001052 -0.000000555 35 1 0.000000184 0.000001197 0.000001211 36 1 0.000000032 0.000000057 0.000000396 37 1 -0.000000175 -0.000001050 -0.000001348 38 1 -0.000000258 -0.000001995 -0.000001048 39 1 -0.000000297 -0.000002979 -0.000000599 40 1 -0.000000014 -0.000002485 0.000001228 41 1 0.000000001 -0.000001529 0.000000807 42 1 0.000000084 0.000000839 0.000000352 43 1 0.000000015 0.000000774 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000061 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 106 108 113 114 185 DE= 2.73D-12 DEPred=-8.95D-12 R=-3.05D-01 Trust test=-3.05D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00030 0.00255 0.00283 0.00316 0.00660 Eigenvalues --- 0.01046 0.01371 0.01533 0.01620 0.01735 Eigenvalues --- 0.01813 0.01863 0.01946 0.01988 0.02060 Eigenvalues --- 0.02094 0.02124 0.02142 0.02153 0.02175 Eigenvalues --- 0.02194 0.02206 0.02238 0.02289 0.02347 Eigenvalues --- 0.02483 0.02544 0.02634 0.02763 0.02975 Eigenvalues --- 0.03044 0.03546 0.04322 0.05102 0.05593 Eigenvalues --- 0.05869 0.05915 0.06713 0.06829 0.07588 Eigenvalues --- 0.07815 0.08339 0.09133 0.10579 0.12088 Eigenvalues --- 0.13004 0.13752 0.14415 0.14760 0.15732 Eigenvalues --- 0.15955 0.15974 0.15997 0.16020 0.16052 Eigenvalues --- 0.16115 0.17445 0.18585 0.19841 0.20840 Eigenvalues --- 0.21990 0.22125 0.22625 0.23015 0.23208 Eigenvalues --- 0.23933 0.24140 0.24426 0.24776 0.24921 Eigenvalues --- 0.25905 0.26692 0.26959 0.27358 0.28825 Eigenvalues --- 0.29840 0.30232 0.31331 0.31984 0.32781 Eigenvalues --- 0.33161 0.34329 0.34424 0.34841 0.34935 Eigenvalues --- 0.35086 0.35299 0.35415 0.35449 0.35469 Eigenvalues --- 0.35499 0.35623 0.35816 0.35835 0.35943 Eigenvalues --- 0.36183 0.37852 0.39548 0.41489 0.42385 Eigenvalues --- 0.42527 0.44444 0.45511 0.45758 0.46015 Eigenvalues --- 0.47098 0.47677 0.47936 0.50054 0.50725 Eigenvalues --- 0.51448 0.51581 0.52402 0.52771 0.54154 Eigenvalues --- 0.55439 0.55902 0.57533 0.59948 0.63349 Eigenvalues --- 0.64546 0.76271 1.30201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.17554810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23095 0.76905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.390663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636822 5.304915 7.292601 2 9 0 -1.112314 7.928996 3.839583 3 9 0 3.889929 9.619460 3.879528 4 8 0 3.111875 5.625455 4.902893 5 1 0 3.255955 5.387751 3.965289 6 7 0 5.261687 7.451488 0.951931 7 7 0 4.353230 6.048867 2.459980 8 7 0 4.952821 7.085654 3.083783 9 7 0 2.052633 7.543064 8.479016 10 7 0 -0.385679 9.409279 15.450038 11 6 0 4.561694 6.314292 1.182965 12 6 0 5.485934 7.911068 2.171168 13 6 0 4.938226 7.172762 4.535993 14 6 0 3.537396 6.927703 5.062587 15 6 0 2.418962 8.007002 4.925725 16 6 0 1.062354 7.513000 4.591930 17 6 0 0.117067 8.365612 4.152954 18 6 0 0.347544 9.796738 4.257164 19 6 0 1.635724 10.182280 4.203021 20 6 0 2.660516 9.346062 4.363883 21 6 0 3.072406 7.578964 6.295713 22 6 0 2.291728 6.919482 7.363184 23 6 0 1.000704 5.525885 8.868887 24 6 0 1.320331 6.766169 9.349996 25 6 0 0.952469 7.318227 10.667603 26 6 0 0.309063 6.531103 11.632127 27 6 0 -0.038447 7.064083 12.863058 28 6 0 0.260187 8.402485 13.146031 29 6 0 0.906567 9.198315 12.194158 30 6 0 1.248380 8.654670 10.964937 31 6 0 -0.097592 8.960153 14.422287 32 1 0 4.195801 5.665597 0.400367 33 1 0 6.012054 8.815966 2.438658 34 1 0 0.832072 6.462196 4.716975 35 1 0 -0.482263 10.433400 4.558863 36 1 0 3.700053 8.372151 6.689692 37 1 0 0.433015 4.739030 9.343492 38 1 0 0.080690 5.490807 11.427701 39 1 0 -0.535799 6.451539 13.606449 40 1 0 1.135768 10.233634 12.420280 41 1 0 1.748520 9.261503 10.219718 42 1 0 5.324486 8.148056 4.821123 43 1 0 5.582425 6.391139 4.947668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134869 0.000000 3 F 5.944817 5.280312 0.000000 4 O 2.826523 4.927546 4.195798 0.000000 5 H 3.701278 5.055245 4.279794 0.977938 0.000000 6 N 7.612589 7.013875 3.892640 4.854501 4.166809 7 N 5.593439 5.942252 3.870258 2.772735 1.976624 8 N 5.646329 6.169953 2.860616 2.971603 2.557202 9 N 2.567059 5.629403 5.370509 4.193791 5.144618 10 N 9.353079 11.726973 12.337005 11.738504 12.701718 11 C 6.848457 6.469873 4.318200 4.051460 3.210103 12 C 6.916413 6.805939 2.895571 4.280479 3.815600 13 C 4.689030 6.137256 2.741570 2.421638 2.518333 14 C 3.349416 4.911021 2.961328 1.379283 1.911734 15 C 3.676292 3.695362 2.420391 2.480407 2.912639 16 C 3.535432 2.338431 3.597203 2.803580 3.117891 17 C 4.640572 1.341720 3.985145 4.127923 4.330761 18 C 5.572485 2.407077 3.566865 5.045602 5.289916 19 C 5.773578 3.572266 2.345816 4.840816 5.066475 20 C 5.094724 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864872 3.266484 2.399522 3.204057 22 C 1.743763 5.002238 4.688282 2.898307 3.849887 23 C 1.714104 5.961014 7.070975 4.494004 5.399122 24 C 2.543286 6.134702 6.683571 4.928244 5.885723 25 C 3.989036 7.159485 7.746116 6.384387 7.345325 26 C 4.700848 8.043516 9.080933 7.345649 8.292878 27 C 6.077104 9.128218 10.132418 8.680923 9.635012 28 C 6.764075 9.419019 10.026172 9.153871 10.116781 29 C 6.302151 8.688267 8.843692 8.413755 9.367727 30 C 4.985760 7.541229 7.623098 7.028310 7.981115 31 C 8.197645 10.681131 11.290916 10.584884 11.548036 32 H 7.360798 6.717683 5.275524 4.631332 3.697185 33 H 7.418281 7.314775 2.687959 4.966171 4.656108 34 H 2.936115 2.588814 4.474385 2.435612 2.755843 35 H 6.185888 2.680741 4.498895 6.012698 6.307550 36 H 3.745445 5.610560 3.080398 3.329106 4.065247 37 H 2.444490 6.546521 8.100848 5.261270 6.108592 38 H 4.422121 8.059004 9.409091 7.195786 8.110519 39 H 6.774932 9.894792 11.146111 9.473112 10.414462 40 H 7.129966 9.164802 8.994835 9.036118 9.973196 41 H 4.922914 7.118010 6.701625 6.583937 7.509741 42 H 5.271672 6.514891 2.260439 3.356464 3.553950 43 H 4.716607 6.957901 3.798358 2.586870 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142382 0.000000 10 N 15.681862 14.229941 13.668324 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414435 12 C 1.322135 2.198687 1.341038 7.191101 14.596193 13 C 3.609407 2.432116 1.454894 4.900122 12.347564 14 C 4.488321 2.865572 2.438041 3.775603 11.377516 15 C 4.917389 3.695346 3.265283 3.602127 10.981510 16 C 5.557677 4.185542 4.194385 4.011359 11.117157 17 C 6.127747 5.116498 5.115265 4.810178 11.356324 18 C 6.369738 5.772515 5.471323 5.080395 11.223554 19 C 5.583406 5.244820 4.673855 5.042164 11.453340 20 C 4.690087 4.166728 3.464500 4.533724 11.497223 21 C 5.776262 4.323720 3.754439 2.409987 9.955404 22 C 7.085750 5.389728 5.042054 1.300423 8.874953 23 C 9.194679 7.251692 7.177712 2.308152 7.766231 24 C 9.302227 7.562097 7.249998 1.377838 6.863455 25 C 10.629271 8.974493 8.577368 2.459843 5.388397 26 C 11.808564 10.035742 9.744035 3.742487 4.831460 27 C 13.042870 11.337615 10.979410 4.880764 3.508986 28 C 13.214215 11.682645 11.180505 5.072720 2.596002 29 C 12.182206 10.795959 10.189919 4.225589 3.509296 30 C 10.854242 9.421496 8.848576 2.839418 4.832775 31 C 14.575611 13.091302 12.553171 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170890 33 H 2.152953 3.226296 2.128883 7.333705 14.511341 34 H 5.897096 4.202787 4.476225 4.100122 11.196734 35 H 7.409098 6.856489 6.551596 5.490660 10.939645 36 H 6.017327 4.869779 4.028285 2.569642 9.721754 37 H 10.054441 8.029103 8.069650 3.351579 7.731196 38 H 11.850264 9.949173 9.792965 4.098177 5.634813 39 H 13.955199 12.178199 11.885014 5.846535 3.488493 40 H 12.501463 11.272618 10.566450 4.859359 3.489096 41 H 10.075236 8.793127 8.119326 2.464866 5.650918 42 H 3.931895 3.305288 2.070069 4.944818 12.131385 43 H 4.146459 2.795829 2.086341 5.124137 12.450992 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633013 4.123482 2.682264 1.560292 0.000000 16 C 5.030241 5.058320 3.891179 2.586489 1.481838 17 C 5.725684 5.740977 4.981284 3.820166 2.454485 18 C 6.271937 5.857489 5.295032 4.365229 2.817961 19 C 5.713438 4.910290 4.480468 3.866197 2.422313 20 C 4.787937 3.853595 3.152906 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880865 2.616200 2.672096 23 C 8.507387 8.406297 6.081961 4.784122 4.869900 24 C 8.798353 8.378461 6.035652 4.829424 4.724493 25 C 10.197684 9.648480 7.314647 6.184704 5.966086 26 C 11.283477 10.872628 8.496823 7.330640 7.183717 27 C 12.575693 12.064521 9.701499 8.582109 8.362369 28 C 12.883263 12.165424 9.875678 8.846307 8.508240 29 C 11.955079 11.094500 8.888455 7.933237 7.519089 30 C 10.589731 9.789800 7.559255 6.561992 6.185614 31 C 14.282478 13.504305 11.238018 10.244412 9.870473 32 H 1.080344 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872637 4.071176 4.444124 34 H 5.140154 5.498981 4.171110 2.766753 2.224460 35 H 7.335206 6.905261 6.325662 5.357361 3.799883 36 H 5.941485 4.880474 2.758627 2.181824 2.210454 37 H 9.280174 9.329311 7.023675 5.723077 5.842969 38 H 11.212142 10.988982 8.597689 7.384318 7.353533 39 H 13.429305 13.006043 10.618770 9.477090 9.300810 40 H 12.384485 11.373766 9.273058 8.416213 7.922931 41 H 9.912765 8.976141 6.844107 5.936557 5.481755 42 H 4.144965 2.665424 1.087058 2.177443 2.910826 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061906 3.636024 2.650331 22 C 3.089252 4.138360 4.658950 4.589425 3.875578 23 C 4.716438 5.575383 6.319398 6.622354 6.135454 24 C 4.823225 5.569139 6.005631 6.185518 5.771765 25 C 6.079788 6.650982 6.899470 7.103553 6.838599 26 C 7.148143 7.703267 8.065726 8.383481 8.141296 27 C 8.356127 8.808182 9.037578 9.355333 9.204771 28 C 8.637552 8.994291 8.997973 9.221562 9.153035 29 C 7.788352 8.122664 7.979129 8.084438 8.025670 30 C 6.477132 6.911334 6.863675 6.943136 6.785725 31 C 10.003782 10.288769 10.209199 10.437020 10.436838 32 H 5.549828 6.165068 6.837418 6.435417 5.622489 33 H 5.552822 6.155689 6.029557 4.912439 3.901320 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390087 4.380177 3.704262 2.727366 37 H 5.537898 6.339843 7.173454 7.582870 7.140239 38 H 7.195880 7.822261 8.368324 8.753516 8.450800 39 H 9.216417 9.667393 9.968941 10.346903 10.199006 40 H 8.287962 8.536740 8.212712 8.232615 8.247314 41 H 5.932966 6.345856 6.148273 6.087792 5.927031 42 H 4.315275 5.254617 5.273154 4.257592 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100114 4.722888 3.020649 2.507198 1.401372 27 C 7.285090 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488822 5.518157 4.955101 3.765076 2.422232 30 C 5.126975 4.131837 3.774131 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299055 7.326564 9.052292 9.464430 10.893417 33 H 5.004856 6.456659 8.791252 8.601193 9.775386 34 H 2.959507 3.056489 4.259517 4.668584 6.013091 35 H 4.878538 5.282695 6.697701 6.297053 7.005674 36 H 1.085497 2.132421 4.487383 3.914010 4.948106 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296671 4.842530 2.719408 2.734980 2.162686 39 H 8.230255 6.869660 5.065784 4.654203 3.406304 40 H 6.950407 6.155815 5.898604 4.635086 3.406622 41 H 4.470059 3.733621 4.042130 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201093 7.347413 43 H 3.086802 4.116134 6.092356 6.138940 7.417118 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916722 13.236438 13.617326 12.743338 11.368025 33 H 11.057332 12.179728 12.161529 11.017349 9.768114 34 H 6.935244 8.214544 8.668377 7.962422 6.634552 35 H 8.116969 8.972676 8.855241 7.858245 6.869991 36 H 6.270242 7.334704 7.315594 6.227782 4.936420 37 H 2.909422 4.244466 5.282999 5.313734 4.315801 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611550 9.726704 9.747613 8.659256 7.390383 43 H 8.515277 9.731416 9.979223 9.069482 7.753390 31 32 33 34 35 31 C 0.000000 32 H 15.030022 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064648 5.530131 6.128880 0.000000 35 H 9.980258 7.868248 7.020508 4.186041 0.000000 36 H 8.634865 6.864896 4.859384 3.970498 5.126495 37 H 6.625224 9.746618 9.768511 4.953100 7.493748 38 H 4.586469 11.771439 11.271231 6.822170 8.480983 39 H 2.674091 14.050137 13.159957 8.994105 9.885185 40 H 2.674128 13.217756 11.199140 8.582359 8.028687 41 H 4.600057 10.739618 8.883757 6.241488 6.196371 42 H 11.056256 5.194190 2.568072 4.799454 6.245792 43 H 11.341554 4.809062 3.515608 4.756482 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621983 2.243486 0.000000 39 H 8.335030 4.695114 2.459676 0.000000 40 H 6.548307 6.336494 4.959114 4.301788 0.000000 41 H 4.130438 4.790729 4.296396 4.958221 2.482534 42 H 2.486072 7.483299 8.843373 10.695937 8.924247 43 H 3.240738 6.969158 8.548129 10.602397 9.506706 41 42 43 41 H 0.000000 42 H 6.570551 0.000000 43 H 7.122664 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276220 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478002602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000018 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1164 260. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 -0.000000162 -0.000001085 2 9 0.000000138 0.000001576 0.000000069 3 9 0.000000186 0.000001365 0.000000980 4 8 -0.000000004 0.000000859 -0.000000851 5 1 0.000000013 0.000001331 -0.000000985 6 7 0.000000163 0.000002660 0.000000073 7 7 0.000000048 0.000001934 -0.000000651 8 7 0.000000141 0.000001667 -0.000000110 9 7 -0.000000081 -0.000000703 -0.000000013 10 7 -0.000000169 -0.000003805 0.000000772 11 6 0.000000176 0.000002615 -0.000000528 12 6 0.000000127 0.000002018 0.000000093 13 6 0.000000080 0.000000962 -0.000000139 14 6 0.000000000 0.000000785 -0.000000260 15 6 0.000000018 0.000000954 0.000000191 16 6 0.000000120 0.000001118 -0.000000061 17 6 0.000000032 0.000001265 0.000000307 18 6 0.000000110 0.000001318 0.000000943 19 6 0.000000306 0.000001298 0.000001191 20 6 0.000000088 0.000001120 0.000000857 21 6 0.000000020 0.000000240 0.000000015 22 6 -0.000000032 -0.000000225 -0.000000302 23 6 -0.000000121 -0.000000886 -0.000000992 24 6 -0.000000091 -0.000001071 -0.000000381 25 6 -0.000000115 -0.000001687 -0.000000181 26 6 -0.000000180 -0.000002107 -0.000000539 27 6 -0.000000207 -0.000002703 -0.000000310 28 6 -0.000000133 -0.000002755 0.000000334 29 6 -0.000000073 -0.000002397 0.000000654 30 6 -0.000000077 -0.000001834 0.000000480 31 6 -0.000000190 -0.000003453 0.000000576 32 1 0.000000102 0.000002923 -0.000000816 33 1 0.000000178 0.000001885 0.000000682 34 1 0.000000012 0.000001087 -0.000000549 35 1 0.000000153 0.000001191 0.000001234 36 1 0.000000043 0.000000034 0.000000416 37 1 -0.000000182 -0.000001053 -0.000001376 38 1 -0.000000206 -0.000001988 -0.000001013 39 1 -0.000000235 -0.000002981 -0.000000592 40 1 -0.000000066 -0.000002497 0.000001198 41 1 -0.000000037 -0.000001513 0.000000755 42 1 0.000000089 0.000000844 0.000000361 43 1 -0.000000011 0.000000770 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003805 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000021 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 106 108 113 114 186 DE= -3.18D-12 DEPred=-2.39D-11 R= 1.33D-01 Trust test= 1.33D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00034 0.00252 0.00264 0.00305 0.00693 Eigenvalues --- 0.01056 0.01351 0.01537 0.01612 0.01747 Eigenvalues --- 0.01814 0.01869 0.01945 0.01992 0.02056 Eigenvalues --- 0.02093 0.02123 0.02143 0.02153 0.02175 Eigenvalues --- 0.02194 0.02206 0.02239 0.02295 0.02356 Eigenvalues --- 0.02500 0.02544 0.02631 0.02790 0.02936 Eigenvalues --- 0.03021 0.03518 0.04198 0.05187 0.05612 Eigenvalues --- 0.05866 0.05920 0.06712 0.06832 0.07586 Eigenvalues --- 0.07831 0.08369 0.09126 0.10484 0.12127 Eigenvalues --- 0.12972 0.13666 0.14427 0.14751 0.15702 Eigenvalues --- 0.15953 0.15963 0.15997 0.16020 0.16034 Eigenvalues --- 0.16103 0.17432 0.18584 0.19826 0.20854 Eigenvalues --- 0.21966 0.22109 0.22606 0.22973 0.23159 Eigenvalues --- 0.23934 0.24142 0.24419 0.24792 0.24908 Eigenvalues --- 0.25916 0.26624 0.26958 0.27387 0.28780 Eigenvalues --- 0.29824 0.30335 0.31298 0.31974 0.32737 Eigenvalues --- 0.33135 0.34344 0.34423 0.34808 0.34927 Eigenvalues --- 0.35090 0.35297 0.35412 0.35450 0.35460 Eigenvalues --- 0.35499 0.35622 0.35814 0.35829 0.35944 Eigenvalues --- 0.36182 0.37890 0.39670 0.41580 0.42242 Eigenvalues --- 0.42514 0.44635 0.45343 0.45691 0.46006 Eigenvalues --- 0.47053 0.47604 0.47923 0.50069 0.50822 Eigenvalues --- 0.51293 0.51530 0.52335 0.52886 0.54133 Eigenvalues --- 0.55356 0.56009 0.57611 0.59970 0.63830 Eigenvalues --- 0.64476 0.77007 1.30367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.73427759D-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: 0.90678 0.09322 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 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 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=-1.047721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636827 5.304911 7.292603 2 9 0 -1.112312 7.928998 3.839586 3 9 0 3.889933 9.619459 3.879535 4 8 0 3.111875 5.625453 4.902892 5 1 0 3.255952 5.387751 3.965287 6 7 0 5.261682 7.451492 0.951929 7 7 0 4.353224 6.048870 2.459977 8 7 0 4.952820 7.085653 3.083781 9 7 0 2.052635 7.543062 8.479017 10 7 0 -0.385687 9.409285 15.450032 11 6 0 4.561686 6.314298 1.182962 12 6 0 5.485934 7.911068 2.171167 13 6 0 4.938227 7.172758 4.535992 14 6 0 3.537397 6.927701 5.062587 15 6 0 2.418964 8.007001 4.925728 16 6 0 1.062356 7.513001 4.591934 17 6 0 0.117070 8.365614 4.152957 18 6 0 0.347548 9.796740 4.257165 19 6 0 1.635728 10.182281 4.203023 20 6 0 2.660520 9.346062 4.363887 21 6 0 3.072410 7.578961 6.295714 22 6 0 2.291731 6.919479 7.363186 23 6 0 1.000708 5.525882 8.868889 24 6 0 1.320334 6.766166 9.349997 25 6 0 0.952470 7.318226 10.667603 26 6 0 0.309068 6.531101 11.632129 27 6 0 -0.038444 7.064082 12.863059 28 6 0 0.260183 8.402487 13.146028 29 6 0 0.906559 9.198318 12.194154 30 6 0 1.248374 8.654671 10.964934 31 6 0 -0.097598 8.960157 14.422283 32 1 0 4.195790 5.665606 0.400363 33 1 0 6.012057 8.815964 2.438658 34 1 0 0.832072 6.462198 4.716981 35 1 0 -0.482260 10.433403 4.558863 36 1 0 3.700058 8.372147 6.689693 37 1 0 0.433020 4.739027 9.343494 38 1 0 0.080700 5.490804 11.427706 39 1 0 -0.535794 6.451538 13.606452 40 1 0 1.135756 10.233638 12.420273 41 1 0 1.748511 9.261504 10.219713 42 1 0 5.324490 8.148051 4.821123 43 1 0 5.582425 6.391133 4.947663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134874 0.000000 3 F 5.944817 5.280314 0.000000 4 O 2.826524 4.927544 4.195798 0.000000 5 H 3.701278 5.055242 4.279794 0.977938 0.000000 6 N 7.612590 7.013870 3.892641 4.854502 4.166810 7 N 5.593440 5.942246 3.870257 2.772735 1.976624 8 N 5.646330 6.169951 2.860616 2.971603 2.557202 9 N 2.567059 5.629401 5.370505 4.193791 5.144618 10 N 9.353079 11.726964 12.336998 11.738505 12.701718 11 C 6.848458 6.469866 4.318200 4.051461 3.210103 12 C 6.916414 6.805938 2.895572 4.280480 3.815601 13 C 4.689030 6.137256 2.741570 2.421638 2.518333 14 C 3.349416 4.911021 2.961327 1.379283 1.911733 15 C 3.676293 3.695362 2.420390 2.480407 2.912639 16 C 3.535434 2.338431 3.597204 2.803580 3.117890 17 C 4.640576 1.341720 3.985146 4.127922 4.330759 18 C 5.572490 2.407077 3.566865 5.045602 5.289914 19 C 5.773581 3.572267 2.345816 4.840816 5.066474 20 C 5.094725 4.064138 1.349371 3.786446 4.022641 21 C 2.868098 4.864873 3.266481 2.399522 3.204057 22 C 1.743763 5.002239 4.688280 2.898308 3.849887 23 C 1.714104 5.961016 7.070973 4.494005 5.399122 24 C 2.543286 6.134702 6.683567 4.928244 5.885724 25 C 3.989036 7.159482 7.746111 6.384388 7.345325 26 C 4.700848 8.043517 9.080929 7.345650 8.292879 27 C 6.077104 9.128216 10.132414 8.680923 9.635013 28 C 6.764075 9.419013 10.026166 9.153872 10.116782 29 C 6.302150 8.688257 8.843685 8.413755 9.367727 30 C 4.985759 7.541221 7.623091 7.028311 7.981114 31 C 8.197645 10.681124 11.290909 10.584885 11.548036 32 H 7.360799 6.717674 5.275523 4.631333 3.697185 33 H 7.418282 7.314776 2.687962 4.966172 4.656109 34 H 2.936116 2.588814 4.474386 2.435612 2.755843 35 H 6.185895 2.680740 4.498896 6.012698 6.307548 36 H 3.745445 5.610561 3.080395 3.329106 4.065247 37 H 2.444490 6.546524 8.100847 5.261271 6.108592 38 H 4.422122 8.059010 9.409088 7.195787 8.110520 39 H 6.774933 9.894793 11.146107 9.473113 10.414463 40 H 7.129966 9.164789 8.994827 9.036118 9.973196 41 H 4.922913 7.117999 6.701618 6.583937 7.509740 42 H 5.271671 6.514892 2.260439 3.356464 3.553950 43 H 4.716605 6.957899 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142383 0.000000 10 N 15.681860 14.229941 13.668325 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414433 12 C 1.322135 2.198687 1.341038 7.191101 14.596193 13 C 3.609407 2.432116 1.454894 4.900124 12.347566 14 C 4.488321 2.865571 2.438041 3.775603 11.377516 15 C 4.917388 3.695344 3.265283 3.602125 10.981505 16 C 5.557676 4.185539 4.194385 4.011356 11.117150 17 C 6.127743 5.116492 5.115263 4.810177 11.356317 18 C 6.369732 5.772508 5.471320 5.080395 11.223548 19 C 5.583400 5.244815 4.673853 5.042163 11.453334 20 C 4.690085 4.166725 3.464500 4.533721 11.497217 21 C 5.776262 4.323719 3.754439 2.409987 9.955403 22 C 7.085750 5.389728 5.042055 1.300423 8.874953 23 C 9.194680 7.251692 7.177712 2.308152 7.766232 24 C 9.302227 7.562097 7.249999 1.377838 6.863455 25 C 10.629271 8.974493 8.577369 2.459842 5.388397 26 C 11.808564 10.035743 9.744035 3.742487 4.831461 27 C 13.042869 11.337616 10.979411 4.880764 3.508986 28 C 13.214213 11.682645 11.180506 5.072720 2.596002 29 C 12.182204 10.795958 10.189920 4.225589 3.509295 30 C 10.854240 9.421496 8.848576 2.839418 4.832774 31 C 14.575609 13.091302 12.553172 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566364 16.170887 33 H 2.152953 3.226296 2.128883 7.333706 14.511341 34 H 5.897097 4.202787 4.476226 4.100117 11.196726 35 H 7.409091 6.856483 6.551594 5.490662 10.939640 36 H 6.017326 4.869778 4.028285 2.569643 9.721754 37 H 10.054442 8.029103 8.069651 3.351579 7.731197 38 H 11.850265 9.949174 9.792966 4.098177 5.634813 39 H 13.955199 12.178199 11.885015 5.846535 3.488494 40 H 12.501460 11.272617 10.566450 4.859359 3.489096 41 H 10.075234 8.793126 8.119326 2.464865 5.650918 42 H 3.931895 3.305288 2.070069 4.944819 12.131387 43 H 4.146460 2.795829 2.086341 5.124140 12.450998 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633012 4.123482 2.682264 1.560292 0.000000 16 C 5.030238 5.058321 3.891179 2.586488 1.481837 17 C 5.725678 5.740976 4.981283 3.820165 2.454485 18 C 6.271928 5.857487 5.295032 4.365229 2.817961 19 C 5.713431 4.910288 4.480468 3.866198 2.422313 20 C 4.787934 3.853594 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611664 6.176021 3.880866 2.616200 2.672096 23 C 8.507388 8.406298 6.081962 4.784122 4.869900 24 C 8.798353 8.378461 6.035654 4.829425 4.724491 25 C 10.197683 9.648481 7.314649 6.184704 5.966084 26 C 11.283478 10.872629 8.496824 7.330640 7.183716 27 C 12.575693 12.064522 9.701501 8.582109 8.362367 28 C 12.883261 12.165424 9.875680 8.846307 8.508237 29 C 11.955077 11.094500 8.888458 7.933237 7.519084 30 C 10.589729 9.789800 7.559258 6.561992 6.185610 31 C 14.282476 13.504305 11.238020 10.244412 9.870469 32 H 1.080343 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071177 4.444126 34 H 5.140154 5.498983 4.171110 2.766753 2.224459 35 H 7.335198 6.905258 6.325663 5.357362 3.799883 36 H 5.941484 4.880474 2.758628 2.181824 2.210454 37 H 9.280175 9.329312 7.023676 5.723078 5.842970 38 H 11.212143 10.988983 8.597690 7.384319 7.353534 39 H 13.429305 13.006043 10.618772 9.477090 9.300808 40 H 12.384482 11.373766 9.273061 8.416213 7.922925 41 H 9.912762 8.976141 6.844110 5.936556 5.481749 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901383 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734203 4.061908 3.636026 2.650331 22 C 3.089251 4.138361 4.658953 4.589427 3.875578 23 C 4.716439 5.575385 6.319402 6.622357 6.135454 24 C 4.823223 5.569138 6.005632 6.185519 5.771763 25 C 6.079784 6.650980 6.899469 7.103552 6.838596 26 C 7.148142 7.703267 8.065728 8.383482 8.141295 27 C 8.356124 8.808181 9.037578 9.355332 9.204769 28 C 8.637546 8.994286 8.997970 9.221558 9.153030 29 C 7.788345 8.122656 7.979122 8.084432 8.025664 30 C 6.477125 6.911326 6.863670 6.943131 6.785720 31 C 10.003776 10.288762 10.209195 10.437015 10.436833 32 H 5.549823 6.165059 6.837408 6.435409 5.622484 33 H 5.552824 6.155689 6.029557 4.912440 3.901322 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380180 3.704264 2.727366 37 H 5.537899 6.339845 7.173458 7.582873 7.140239 38 H 7.195882 7.822265 8.368330 8.753520 8.450800 39 H 9.216416 9.667393 9.968943 10.346904 10.199005 40 H 8.287952 8.536730 8.212702 8.232606 8.247306 41 H 5.932957 6.345846 6.148265 6.087784 5.927024 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100114 4.722888 3.020650 2.507199 1.401372 27 C 7.285089 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488822 5.518157 4.955101 3.765076 2.422232 30 C 5.126974 4.131836 3.774131 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299053 7.326564 9.052293 9.464429 10.893415 33 H 5.004856 6.456660 8.791253 8.601194 9.775387 34 H 2.959505 3.056487 4.259515 4.668579 6.013085 35 H 4.878541 5.282699 6.697707 6.297057 7.005675 36 H 1.085497 2.132421 4.487383 3.914010 4.948106 37 H 4.931589 3.482930 1.080121 2.212840 2.945397 38 H 6.296671 4.842530 2.719409 2.734980 2.162686 39 H 8.230255 6.869661 5.065785 4.654204 3.406304 40 H 6.950407 6.155815 5.898604 4.635086 3.406622 41 H 4.470059 3.733620 4.042129 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201094 7.347415 43 H 3.086803 4.116134 6.092356 6.138942 7.417122 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916722 13.236437 13.617323 12.743335 11.368021 33 H 11.057333 12.179729 12.161530 11.017350 9.768115 34 H 6.935241 8.214540 8.668369 7.962413 6.634543 35 H 8.116974 8.972679 8.855239 7.858239 6.869987 36 H 6.270242 7.334704 7.315594 6.227783 4.936421 37 H 2.909423 4.244467 5.282999 5.313734 4.315801 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611550 9.726705 9.747615 8.659258 7.390385 43 H 8.515279 9.731419 9.979228 9.069489 7.753395 31 32 33 34 35 31 C 0.000000 32 H 15.030019 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064640 5.530130 6.128883 0.000000 35 H 9.980255 7.868237 7.020508 4.186041 0.000000 36 H 8.634865 6.864895 4.859384 3.970496 5.126499 37 H 6.625224 9.746619 9.768513 4.953099 7.493754 38 H 4.586468 11.771440 11.271232 6.822170 8.480992 39 H 2.674091 14.050137 13.159958 8.994102 9.885190 40 H 2.674128 13.217751 11.199141 8.582348 8.028677 41 H 4.600057 10.739613 8.883758 6.241478 6.196363 42 H 11.056258 5.194190 2.568073 4.799454 6.245795 43 H 11.341559 4.809063 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621983 2.243488 0.000000 39 H 8.335030 4.695115 2.459676 0.000000 40 H 6.548308 6.336494 4.959114 4.301788 0.000000 41 H 4.130440 4.790729 4.296396 4.958221 2.482534 42 H 2.486072 7.483299 8.843372 10.695938 8.924251 43 H 3.240739 6.969157 8.548130 10.602399 9.506713 41 42 43 41 H 0.000000 42 H 6.570554 0.000000 43 H 7.122671 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2478840983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2280 1539. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1724. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 2 cycles NFock= 2 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 -0.000000098 -0.000000149 -0.000001084 2 9 0.000000100 0.000001549 0.000000057 3 9 0.000000123 0.000001317 0.000000980 4 8 -0.000000031 0.000000885 -0.000000862 5 1 0.000000008 0.000001313 -0.000001003 6 7 0.000000182 0.000002612 0.000000095 7 7 0.000000066 0.000001917 -0.000000629 8 7 0.000000063 0.000001697 -0.000000157 9 7 -0.000000017 -0.000000752 -0.000000002 10 7 -0.000000164 -0.000003884 0.000000772 11 6 0.000000160 0.000002569 -0.000000533 12 6 0.000000121 0.000002067 0.000000197 13 6 0.000000054 0.000000977 -0.000000112 14 6 0.000000006 0.000000781 -0.000000279 15 6 0.000000059 0.000000953 0.000000195 16 6 0.000000081 0.000001123 -0.000000068 17 6 0.000000103 0.000001275 0.000000306 18 6 0.000000167 0.000001324 0.000000956 19 6 0.000000258 0.000001243 0.000001183 20 6 0.000000156 0.000001177 0.000000813 21 6 -0.000000005 0.000000273 0.000000057 22 6 -0.000000046 -0.000000231 -0.000000317 23 6 -0.000000136 -0.000000821 -0.000000981 24 6 -0.000000120 -0.000001083 -0.000000407 25 6 -0.000000122 -0.000001676 -0.000000160 26 6 -0.000000179 -0.000002076 -0.000000570 27 6 -0.000000198 -0.000002646 -0.000000304 28 6 -0.000000154 -0.000002849 0.000000313 29 6 -0.000000070 -0.000002393 0.000000721 30 6 -0.000000073 -0.000001881 0.000000444 31 6 -0.000000169 -0.000003317 0.000000586 32 1 0.000000129 0.000002913 -0.000000830 33 1 0.000000157 0.000001921 0.000000680 34 1 0.000000018 0.000001060 -0.000000574 35 1 0.000000164 0.000001215 0.000001260 36 1 0.000000037 0.000000046 0.000000407 37 1 -0.000000188 -0.000001061 -0.000001365 38 1 -0.000000237 -0.000002012 -0.000001046 39 1 -0.000000253 -0.000002977 -0.000000610 40 1 -0.000000034 -0.000002506 0.000001207 41 1 -0.000000017 -0.000001516 0.000000769 42 1 0.000000080 0.000000857 0.000000348 43 1 0.000000021 0.000000764 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003884 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000035 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 106 108 113 114 187 DE= -3.64D-12 DEPred=-1.05D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00032 0.00254 0.00312 0.00365 0.00697 Eigenvalues --- 0.01038 0.01360 0.01550 0.01616 0.01762 Eigenvalues --- 0.01816 0.01876 0.01941 0.01995 0.02059 Eigenvalues --- 0.02094 0.02124 0.02144 0.02154 0.02176 Eigenvalues --- 0.02195 0.02206 0.02240 0.02293 0.02352 Eigenvalues --- 0.02501 0.02544 0.02634 0.02787 0.02923 Eigenvalues --- 0.03045 0.03535 0.04258 0.05147 0.05604 Eigenvalues --- 0.05868 0.05925 0.06713 0.06835 0.07587 Eigenvalues --- 0.07834 0.08336 0.09129 0.10502 0.12131 Eigenvalues --- 0.13015 0.13773 0.14427 0.14777 0.15689 Eigenvalues --- 0.15951 0.15964 0.15996 0.16019 0.16031 Eigenvalues --- 0.16104 0.17438 0.18583 0.19838 0.20857 Eigenvalues --- 0.21972 0.22103 0.22632 0.22934 0.23195 Eigenvalues --- 0.23930 0.24155 0.24431 0.24789 0.24916 Eigenvalues --- 0.25909 0.26663 0.26979 0.27370 0.28772 Eigenvalues --- 0.29834 0.30307 0.31308 0.31980 0.32699 Eigenvalues --- 0.33140 0.34349 0.34415 0.34821 0.34924 Eigenvalues --- 0.35093 0.35299 0.35413 0.35448 0.35466 Eigenvalues --- 0.35499 0.35617 0.35815 0.35831 0.35944 Eigenvalues --- 0.36182 0.37857 0.39665 0.41489 0.42211 Eigenvalues --- 0.42522 0.44617 0.45322 0.45746 0.46006 Eigenvalues --- 0.47093 0.47604 0.47924 0.50029 0.50795 Eigenvalues --- 0.51345 0.51511 0.52383 0.52891 0.54155 Eigenvalues --- 0.55328 0.55914 0.57586 0.59986 0.63558 Eigenvalues --- 0.64491 0.76353 1.30286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.45772033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27473 0.72527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.122306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636817 5.304917 7.292599 2 9 0 -1.112314 7.928994 3.839576 3 9 0 3.889928 9.619461 3.879530 4 8 0 3.111875 5.625455 4.902893 5 1 0 3.255957 5.387751 3.965290 6 7 0 5.261689 7.451488 0.951933 7 7 0 4.353235 6.048865 2.459982 8 7 0 4.952822 7.085654 3.083784 9 7 0 2.052631 7.543064 8.479016 10 7 0 -0.385671 9.409277 15.450042 11 6 0 4.561699 6.314290 1.182967 12 6 0 5.485934 7.911069 2.171170 13 6 0 4.938226 7.172763 4.535995 14 6 0 3.537395 6.927704 5.062588 15 6 0 2.418960 8.007002 4.925724 16 6 0 1.062353 7.513000 4.591927 17 6 0 0.117066 8.365611 4.152949 18 6 0 0.347543 9.796737 4.257157 19 6 0 1.635722 10.182280 4.203016 20 6 0 2.660515 9.346063 4.363882 21 6 0 3.072403 7.578965 6.295713 22 6 0 2.291725 6.919483 7.363184 23 6 0 1.000700 5.525887 8.868886 24 6 0 1.320329 6.766169 9.349995 25 6 0 0.952469 7.318227 10.667604 26 6 0 0.309063 6.531102 11.632128 27 6 0 -0.038445 7.064082 12.863060 28 6 0 0.260191 8.402484 13.146033 29 6 0 0.906570 9.198314 12.194160 30 6 0 1.248381 8.654670 10.964938 31 6 0 -0.097586 8.960151 14.422290 32 1 0 4.195808 5.665594 0.400369 33 1 0 6.012052 8.815968 2.438659 34 1 0 0.832071 6.462196 4.716974 35 1 0 -0.482266 10.433400 4.558853 36 1 0 3.700050 8.372152 6.689692 37 1 0 0.433010 4.739032 9.343490 38 1 0 0.080689 5.490807 11.427701 39 1 0 -0.535797 6.451538 13.606451 40 1 0 1.135773 10.233632 12.420283 41 1 0 1.748520 9.261502 10.219720 42 1 0 5.324485 8.148057 4.821125 43 1 0 5.582424 6.391140 4.947671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134868 0.000000 3 F 5.944816 5.280313 0.000000 4 O 2.826524 4.927545 4.195798 0.000000 5 H 3.701278 5.055245 4.279795 0.977938 0.000000 6 N 7.612589 7.013873 3.892642 4.854501 4.166809 7 N 5.593440 5.942254 3.870261 2.772736 1.976624 8 N 5.646330 6.169953 2.860617 2.971603 2.557202 9 N 2.567059 5.629407 5.370508 4.193791 5.144618 10 N 9.353079 11.726984 12.337004 11.738504 12.701718 11 C 6.848458 6.469874 4.318204 4.051461 3.210103 12 C 6.916413 6.805937 2.895571 4.280479 3.815599 13 C 4.689031 6.137256 2.741570 2.421638 2.518333 14 C 3.349416 4.911021 2.961327 1.379283 1.911734 15 C 3.676291 3.695362 2.420391 2.480407 2.912640 16 C 3.535430 2.338431 3.597203 2.803580 3.117892 17 C 4.640571 1.341720 3.985145 4.127923 4.330762 18 C 5.572485 2.407077 3.566865 5.045602 5.289917 19 C 5.773577 3.572267 2.345816 4.840816 5.066476 20 C 5.094723 4.064138 1.349370 3.786447 4.022643 21 C 2.868098 4.864873 3.266483 2.399522 3.204057 22 C 1.743763 5.002240 4.688281 2.898307 3.849887 23 C 1.714104 5.961016 7.070974 4.494005 5.399122 24 C 2.543286 6.134707 6.683570 4.928244 5.885724 25 C 3.989036 7.159492 7.746115 6.384387 7.345325 26 C 4.700848 8.043524 9.080932 7.345649 8.292879 27 C 6.077104 9.128227 10.132418 8.680923 9.635013 28 C 6.764075 9.419029 10.026171 9.153871 10.116782 29 C 6.302151 8.688276 8.843691 8.413755 9.367727 30 C 4.985760 7.541238 7.623097 7.028310 7.981115 31 C 8.197645 10.681142 11.290915 10.584884 11.548037 32 H 7.360799 6.717685 5.275527 4.631333 3.697185 33 H 7.418281 7.314771 2.687958 4.966170 4.656107 34 H 2.936112 2.588814 4.474385 2.435612 2.755845 35 H 6.185888 2.680740 4.498895 6.012698 6.307551 36 H 3.745445 5.610561 3.080396 3.329106 4.065247 37 H 2.444490 6.546522 8.100848 5.261270 6.108592 38 H 4.422122 8.059011 9.409090 7.195786 8.110520 39 H 6.774933 9.894801 11.146110 9.473112 10.414462 40 H 7.129966 9.164812 8.994834 9.036118 9.973196 41 H 4.922914 7.118018 6.701624 6.583936 7.509741 42 H 5.271672 6.514891 2.260439 3.356464 3.553949 43 H 4.716608 6.957901 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614694 6.142382 0.000000 10 N 15.681861 14.229942 13.668323 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414436 12 C 1.322135 2.198687 1.341038 7.191100 14.596191 13 C 3.609407 2.432116 1.454894 4.900122 12.347562 14 C 4.488321 2.865573 2.438041 3.775603 11.377515 15 C 4.917389 3.695348 3.265284 3.602128 10.981512 16 C 5.557677 4.185544 4.194386 4.011361 11.117162 17 C 6.127746 5.116500 5.115265 4.810183 11.356333 18 C 6.369736 5.772517 5.471323 5.080400 11.223564 19 C 5.583404 5.244822 4.673855 5.042167 11.453346 20 C 4.690087 4.166730 3.464501 4.533725 11.497225 21 C 5.776262 4.323721 3.754439 2.409987 9.955403 22 C 7.085750 5.389730 5.042054 1.300423 8.874953 23 C 9.194679 7.251693 7.177712 2.308152 7.766232 24 C 9.302228 7.562098 7.249999 1.377838 6.863455 25 C 10.629271 8.974494 8.577368 2.459842 5.388397 26 C 11.808564 10.035743 9.744034 3.742487 4.831460 27 C 13.042870 11.337616 10.979410 4.880764 3.508986 28 C 13.214214 11.682646 11.180505 5.072720 2.596002 29 C 12.182206 10.795960 10.189918 4.225589 3.509295 30 C 10.854242 9.421497 8.848575 2.839418 4.832775 31 C 14.575611 13.091303 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170892 33 H 2.152953 3.226296 2.128883 7.333704 14.511338 34 H 5.897097 4.202790 4.476226 4.100122 11.196737 35 H 7.409095 6.856491 6.551596 5.490667 10.939659 36 H 6.017327 4.869780 4.028286 2.569641 9.721752 37 H 10.054441 8.029104 8.069650 3.351579 7.731197 38 H 11.850264 9.949174 9.792965 4.098177 5.634813 39 H 13.955199 12.178199 11.885014 5.846535 3.488493 40 H 12.501463 11.272618 10.566449 4.859359 3.489096 41 H 10.075236 8.793128 8.119325 2.464865 5.650918 42 H 3.931895 3.305288 2.070069 4.944817 12.131382 43 H 4.146460 2.795828 2.086341 5.124136 12.450988 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633015 4.123481 2.682264 1.560292 0.000000 16 C 5.030242 5.058319 3.891179 2.586489 1.481837 17 C 5.725685 5.740975 4.981284 3.820166 2.454485 18 C 6.271937 5.857487 5.295032 4.365229 2.817961 19 C 5.713439 4.910288 4.480468 3.866198 2.422313 20 C 4.787939 3.853594 3.152907 2.665627 1.472106 21 C 5.473351 4.790332 2.596709 1.470019 1.577046 22 C 6.611666 6.176020 3.880865 2.616200 2.672096 23 C 8.507388 8.406297 6.081962 4.784122 4.869900 24 C 8.798354 8.378460 6.035652 4.829424 4.724493 25 C 10.197684 9.648480 7.314646 6.184704 5.966087 26 C 11.283478 10.872628 8.496822 7.330640 7.183718 27 C 12.575694 12.064521 9.701498 8.582109 8.362371 28 C 12.883263 12.165423 9.875676 8.846306 8.508242 29 C 11.955080 11.094499 8.888453 7.933236 7.519090 30 C 10.589731 9.789799 7.559253 6.561992 6.185616 31 C 14.282479 13.504304 11.238015 10.244411 9.870475 32 H 1.080344 3.137247 4.463871 4.874701 5.396130 33 H 3.152567 1.080367 2.872637 4.071175 4.444122 34 H 5.140156 5.498981 4.171110 2.766753 2.224460 35 H 7.335207 6.905259 6.325662 5.357361 3.799883 36 H 5.941486 4.880473 2.758627 2.181824 2.210454 37 H 9.280175 9.329311 7.023676 5.723078 5.842969 38 H 11.212143 10.988982 8.597689 7.384319 7.353534 39 H 13.429306 13.006042 10.618769 9.477090 9.300811 40 H 12.384485 11.373764 9.273056 8.416212 7.922933 41 H 9.912766 8.976140 6.844105 5.936556 5.481756 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636025 2.650331 22 C 3.089252 4.138361 4.658952 4.589427 3.875578 23 C 4.716439 5.575384 6.319401 6.622356 6.135454 24 C 4.823227 5.569143 6.005636 6.185522 5.771766 25 C 6.079791 6.650988 6.899477 7.103557 6.838600 26 C 7.148146 7.703273 8.065733 8.383485 8.141298 27 C 8.356130 8.808189 9.037586 9.355338 9.204773 28 C 8.637556 8.994299 8.997983 9.221568 9.153037 29 C 7.788357 8.122672 7.979138 8.084444 8.025672 30 C 6.477135 6.911340 6.863684 6.943142 6.785727 31 C 10.003786 10.288777 10.209209 10.437026 10.436840 32 H 5.549830 6.165070 6.837420 6.435419 5.622491 33 H 5.552820 6.155685 6.029552 4.912436 3.901318 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704263 2.727366 37 H 5.537898 6.339844 7.173456 7.582871 7.140239 38 H 7.195883 7.822266 8.368330 8.753520 8.450801 39 H 9.216421 9.667399 9.968949 10.346909 10.199008 40 H 8.287966 8.536749 8.212723 8.232622 8.247316 41 H 5.932970 6.345863 6.148282 6.087797 5.927033 42 H 4.315275 5.254617 5.273155 4.257592 2.956523 43 H 4.670777 5.865173 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475188 0.000000 26 C 6.100114 4.722888 3.020650 2.507199 1.401372 27 C 7.285089 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488822 5.518157 4.955102 3.765076 2.422232 30 C 5.126974 4.131836 3.774131 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299056 7.326565 9.052293 9.464431 10.893418 33 H 5.004855 6.456658 8.791252 8.601192 9.775384 34 H 2.959506 3.056489 4.259517 4.668585 6.013092 35 H 4.878540 5.282698 6.697705 6.297060 7.005683 36 H 1.085497 2.132421 4.487383 3.914009 4.948105 37 H 4.931589 3.482930 1.080121 2.212840 2.945397 38 H 6.296671 4.842530 2.719409 2.734980 2.162686 39 H 8.230255 6.869661 5.065784 4.654203 3.406304 40 H 6.950407 6.155815 5.898604 4.635086 3.406622 41 H 4.470059 3.733620 4.042130 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201093 7.347412 43 H 3.086802 4.116133 6.092355 6.138938 7.417116 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916724 13.236439 13.617327 12.743340 11.368026 33 H 11.057331 12.179727 12.161527 11.017347 9.768112 34 H 6.935246 8.214547 8.668379 7.962425 6.634554 35 H 8.116978 8.972688 8.855254 7.858258 6.870003 36 H 6.270242 7.334703 7.315593 6.227780 4.936419 37 H 2.909423 4.244467 5.282999 5.313735 4.315801 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611549 9.726702 9.747611 8.659253 7.390381 43 H 8.515274 9.731413 9.979219 9.069479 7.753387 31 32 33 34 35 31 C 0.000000 32 H 15.030024 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064651 5.530134 6.128879 0.000000 35 H 9.980272 7.868249 7.020504 4.186041 0.000000 36 H 8.634863 6.864897 4.859383 3.970497 5.126498 37 H 6.625224 9.746619 9.768511 4.953100 7.493751 38 H 4.586468 11.771440 11.271231 6.822172 8.480991 39 H 2.674091 14.050138 13.159955 8.994108 9.885197 40 H 2.674128 13.217758 11.199137 8.582362 8.028701 41 H 4.600057 10.739619 8.883755 6.241490 6.196383 42 H 11.056253 5.194191 2.568072 4.799454 6.245793 43 H 11.341550 4.809061 3.515609 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621983 2.243487 0.000000 39 H 8.335029 4.695114 2.459676 0.000000 40 H 6.548305 6.336494 4.959114 4.301788 0.000000 41 H 4.130437 4.790729 4.296396 4.958221 2.482534 42 H 2.486072 7.483299 8.843372 10.695936 8.924244 43 H 3.240737 6.969157 8.548128 10.602394 9.506702 41 42 43 41 H 0.000000 42 H 6.570549 0.000000 43 H 7.122661 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637680 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2476025431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000006 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3408 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000063 -0.000000181 -0.000001084 2 9 0.000000020 0.000001559 0.000000058 3 9 0.000000090 0.000001310 0.000001011 4 8 -0.000000015 0.000000838 -0.000000867 5 1 -0.000000012 0.000001329 -0.000001000 6 7 0.000000109 0.000002598 0.000000188 7 7 -0.000000083 0.000001833 -0.000000651 8 7 0.000000202 0.000001714 -0.000000053 9 7 -0.000000112 -0.000000740 -0.000000010 10 7 -0.000000213 -0.000003812 0.000000747 11 6 0.000000171 0.000002756 -0.000000633 12 6 0.000000214 0.000002008 -0.000000006 13 6 0.000000062 0.000000987 -0.000000041 14 6 -0.000000023 0.000000850 -0.000000280 15 6 0.000000003 0.000001034 0.000000110 16 6 0.000000197 0.000001086 -0.000000013 17 6 0.000000132 0.000001172 0.000000325 18 6 0.000000178 0.000001395 0.000000933 19 6 0.000000397 0.000001247 0.000001192 20 6 0.000000084 0.000001109 0.000000815 21 6 0.000000025 0.000000266 0.000000052 22 6 -0.000000020 -0.000000229 -0.000000315 23 6 -0.000000112 -0.000000840 -0.000000962 24 6 -0.000000101 -0.000001028 -0.000000368 25 6 -0.000000108 -0.000001693 -0.000000167 26 6 -0.000000116 -0.000002084 -0.000000581 27 6 -0.000000194 -0.000002743 -0.000000320 28 6 -0.000000164 -0.000002803 0.000000309 29 6 -0.000000089 -0.000002343 0.000000635 30 6 -0.000000093 -0.000001898 0.000000432 31 6 -0.000000161 -0.000003379 0.000000655 32 1 0.000000085 0.000002936 -0.000000794 33 1 0.000000189 0.000001877 0.000000700 34 1 0.000000009 0.000001110 -0.000000570 35 1 0.000000116 0.000001224 0.000001263 36 1 0.000000030 0.000000017 0.000000402 37 1 -0.000000183 -0.000001067 -0.000001362 38 1 -0.000000193 -0.000002009 -0.000001013 39 1 -0.000000233 -0.000002986 -0.000000584 40 1 -0.000000081 -0.000002484 0.000001195 41 1 -0.000000047 -0.000001509 0.000000771 42 1 0.000000083 0.000000830 0.000000337 43 1 0.000000024 0.000000741 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003812 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000065 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 106 108 113 114 188 DE= 3.96D-11 DEPred=-6.12D-12 R=-6.46D+00 Trust test=-6.46D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00029 0.00133 0.00260 0.00302 0.00691 Eigenvalues --- 0.01038 0.01358 0.01528 0.01607 0.01728 Eigenvalues --- 0.01815 0.01865 0.01946 0.01988 0.02057 Eigenvalues --- 0.02092 0.02122 0.02143 0.02152 0.02174 Eigenvalues --- 0.02194 0.02206 0.02238 0.02294 0.02359 Eigenvalues --- 0.02509 0.02543 0.02624 0.02779 0.02947 Eigenvalues --- 0.02997 0.03495 0.04160 0.05238 0.05633 Eigenvalues --- 0.05880 0.05916 0.06716 0.06832 0.07581 Eigenvalues --- 0.07818 0.08395 0.09146 0.10537 0.12147 Eigenvalues --- 0.12953 0.13708 0.14453 0.14734 0.15676 Eigenvalues --- 0.15953 0.15977 0.15996 0.16024 0.16044 Eigenvalues --- 0.16114 0.17427 0.18583 0.19857 0.20844 Eigenvalues --- 0.21968 0.22156 0.22579 0.22984 0.23169 Eigenvalues --- 0.23960 0.24136 0.24409 0.24791 0.24898 Eigenvalues --- 0.25926 0.26448 0.26969 0.27426 0.28766 Eigenvalues --- 0.29833 0.30295 0.31212 0.31961 0.32780 Eigenvalues --- 0.33134 0.34336 0.34466 0.34779 0.34919 Eigenvalues --- 0.35086 0.35294 0.35412 0.35450 0.35454 Eigenvalues --- 0.35498 0.35623 0.35817 0.35821 0.35944 Eigenvalues --- 0.36185 0.37955 0.39735 0.41651 0.42227 Eigenvalues --- 0.42512 0.44808 0.45518 0.45695 0.46007 Eigenvalues --- 0.47055 0.47555 0.47932 0.50197 0.50907 Eigenvalues --- 0.51235 0.51565 0.52232 0.53030 0.54124 Eigenvalues --- 0.55159 0.56045 0.57720 0.60043 0.64362 Eigenvalues --- 0.64503 0.77901 1.30593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.09425986D-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: 0.41245 0.58755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 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0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.901319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636847 5.304904 7.292610 2 9 0 -1.112314 7.929002 3.839610 3 9 0 3.889933 9.619456 3.879530 4 8 0 3.111878 5.625452 4.902890 5 1 0 3.255949 5.387752 3.965284 6 7 0 5.261675 7.451494 0.951923 7 7 0 4.353214 6.048874 2.459971 8 7 0 4.952817 7.085653 3.083775 9 7 0 2.052641 7.543060 8.479017 10 7 0 -0.385710 9.409292 15.450020 11 6 0 4.561674 6.314303 1.182956 12 6 0 5.485933 7.911066 2.171161 13 6 0 4.938230 7.172756 4.535986 14 6 0 3.537401 6.927699 5.062586 15 6 0 2.418969 8.007000 4.925731 16 6 0 1.062358 7.513001 4.591944 17 6 0 0.117070 8.365615 4.152974 18 6 0 0.347551 9.796741 4.257183 19 6 0 1.635731 10.182280 4.203033 20 6 0 2.660522 9.346060 4.363890 21 6 0 3.072419 7.578958 6.295715 22 6 0 2.291742 6.919476 7.363188 23 6 0 1.000724 5.525876 8.868894 24 6 0 1.320342 6.766164 9.349998 25 6 0 0.952472 7.318226 10.667602 26 6 0 0.309063 6.531102 11.632125 27 6 0 -0.038455 7.064086 12.863052 28 6 0 0.260172 8.402491 13.146021 29 6 0 0.906555 9.198319 12.194149 30 6 0 1.248376 8.654671 10.964932 31 6 0 -0.097616 8.960163 14.422273 32 1 0 4.195771 5.665614 0.400357 33 1 0 6.012062 8.815959 2.438652 34 1 0 0.832075 6.462198 4.716991 35 1 0 -0.482255 10.433405 4.558886 36 1 0 3.700069 8.372143 6.689693 37 1 0 0.433040 4.739019 9.343500 38 1 0 0.080695 5.490806 11.427702 39 1 0 -0.535809 6.451543 13.606443 40 1 0 1.135751 10.233640 12.420268 41 1 0 1.748518 9.261503 10.219714 42 1 0 5.324494 8.148048 4.821117 43 1 0 5.582428 6.391130 4.947655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134879 0.000000 3 F 5.944819 5.280313 0.000000 4 O 2.826522 4.927545 4.195797 0.000000 5 H 3.701277 5.055242 4.279791 0.977938 0.000000 6 N 7.612590 7.013878 3.892637 4.854503 4.166811 7 N 5.593437 5.942246 3.870250 2.772734 1.976623 8 N 5.646328 6.169955 2.860613 2.971603 2.557203 9 N 2.567059 5.629386 5.370507 4.193792 5.144617 10 N 9.353079 11.726928 12.336999 11.738506 12.701718 11 C 6.848457 6.469869 4.318193 4.051461 3.210103 12 C 6.916414 6.805946 2.895572 4.280481 3.815602 13 C 4.689027 6.137257 2.741570 2.421638 2.518334 14 C 3.349414 4.911021 2.961327 1.379283 1.911733 15 C 3.676296 3.695362 2.420390 2.480407 2.912637 16 C 3.535439 2.338431 3.597203 2.803580 3.117889 17 C 4.640581 1.341720 3.985145 4.127923 4.330758 18 C 5.572495 2.407077 3.566865 5.045602 5.289912 19 C 5.773585 3.572267 2.345816 4.840816 5.066472 20 C 5.094728 4.064138 1.349370 3.786446 4.022639 21 C 2.868098 4.864871 3.266484 2.399523 3.204056 22 C 1.743763 5.002234 4.688282 2.898308 3.849886 23 C 1.714104 5.961010 7.070975 4.494004 5.399121 24 C 2.543286 6.134687 6.683569 4.928244 5.885723 25 C 3.989036 7.159459 7.746112 6.384389 7.345325 26 C 4.700848 8.043490 9.080930 7.345650 8.292879 27 C 6.077104 9.128185 10.132414 8.680924 9.635013 28 C 6.764075 9.418981 10.026167 9.153873 10.116781 29 C 6.302150 8.688229 8.843687 8.413756 9.367726 30 C 4.985760 7.541198 7.623093 7.028311 7.981114 31 C 8.197645 10.681089 11.290910 10.584886 11.548036 32 H 7.360798 6.717675 5.275514 4.631332 3.697185 33 H 7.418283 7.314787 2.687968 4.966173 4.656110 34 H 2.936120 2.588814 4.474385 2.435612 2.755842 35 H 6.185900 2.680740 4.498896 6.012698 6.307547 36 H 3.745443 5.610559 3.080399 3.329106 4.065247 37 H 2.444490 6.546520 8.100849 5.261269 6.108591 38 H 4.422121 8.058983 9.409089 7.195788 8.110520 39 H 6.774932 9.894759 11.146107 9.473114 10.414462 40 H 7.129966 9.164761 8.994829 9.036119 9.973195 41 H 4.922914 7.117980 6.701621 6.583938 7.509739 42 H 5.271668 6.514893 2.260441 3.356464 3.553950 43 H 4.716600 6.957901 3.798358 2.586868 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142384 0.000000 10 N 15.681861 14.229940 13.668328 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414431 12 C 1.322135 2.198687 1.341038 7.191103 14.596197 13 C 3.609407 2.432117 1.454894 4.900127 12.347574 14 C 4.488322 2.865570 2.438041 3.775604 11.377517 15 C 4.917389 3.695340 3.265283 3.602121 10.981498 16 C 5.557679 4.185536 4.194386 4.011346 11.117133 17 C 6.127749 5.116490 5.115265 4.810164 11.356289 18 C 6.369737 5.772505 5.471322 5.080383 11.223520 19 C 5.583402 5.244810 4.673853 5.042156 11.453316 20 C 4.690084 4.166719 3.464498 4.533718 11.497209 21 C 5.776262 4.323717 3.754439 2.409988 9.955404 22 C 7.085751 5.389727 5.042055 1.300423 8.874953 23 C 9.194680 7.251690 7.177712 2.308152 7.766231 24 C 9.302228 7.562095 7.250000 1.377838 6.863455 25 C 10.629271 8.974492 8.577370 2.459842 5.388397 26 C 11.808565 10.035742 9.744038 3.742487 4.831460 27 C 13.042870 11.337615 10.979414 4.880765 3.508986 28 C 13.214214 11.682644 11.180509 5.072720 2.596002 29 C 12.182205 10.795957 10.189922 4.225589 3.509296 30 C 10.854241 9.421494 8.848578 2.839418 4.832775 31 C 14.575610 13.091301 12.553175 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170883 33 H 2.152953 3.226296 2.128883 7.333710 14.511349 34 H 5.897101 4.202785 4.476228 4.100107 11.196708 35 H 7.409096 6.856480 6.551595 5.490647 10.939604 36 H 6.017326 4.869777 4.028285 2.569645 9.721759 37 H 10.054442 8.029101 8.069649 3.351580 7.731196 38 H 11.850266 9.949174 9.792969 4.098178 5.634813 39 H 13.955200 12.178199 11.885018 5.846536 3.488493 40 H 12.501461 11.272615 10.566453 4.859359 3.489096 41 H 10.075234 8.793124 8.119328 2.464865 5.650918 42 H 3.931895 3.305288 2.070069 4.944822 12.131395 43 H 4.146459 2.795832 2.086341 5.124145 12.451010 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622723 1.516470 0.000000 15 C 4.633009 4.123485 2.682264 1.560292 0.000000 16 C 5.030237 5.058326 3.891180 2.586489 1.481837 17 C 5.725678 5.740983 4.981284 3.820166 2.454485 18 C 6.271928 5.857493 5.295032 4.365229 2.817961 19 C 5.713428 4.910292 4.480468 3.866197 2.422313 20 C 4.787930 3.853597 3.152907 2.665626 1.472106 21 C 5.473349 4.790333 2.596709 1.470019 1.577046 22 C 6.611663 6.176022 3.880866 2.616200 2.672095 23 C 8.507386 8.406298 6.081961 4.784121 4.869900 24 C 8.798351 8.378463 6.035656 4.829425 4.724488 25 C 10.197681 9.648483 7.314652 6.184705 5.966079 26 C 11.283476 10.872632 8.496828 7.330641 7.183710 27 C 12.575691 12.064525 9.701507 8.582110 8.362361 28 C 12.883260 12.165427 9.875686 8.846308 8.508230 29 C 11.955075 11.094504 8.888463 7.933238 7.519078 30 C 10.589727 9.789803 7.559261 6.561993 6.185605 31 C 14.282475 13.504309 11.238026 10.244413 9.870462 32 H 1.080343 3.137247 4.463871 4.874699 5.396121 33 H 3.152567 1.080367 2.872637 4.071179 4.444131 34 H 5.140155 5.498988 4.171111 2.766753 2.224459 35 H 7.335197 6.905265 6.325662 5.357361 3.799883 36 H 5.941483 4.880475 2.758627 2.181824 2.210454 37 H 9.280174 9.329312 7.023674 5.723077 5.842970 38 H 11.212143 10.988986 8.597694 7.384320 7.353528 39 H 13.429304 13.006047 10.618778 9.477091 9.300802 40 H 12.384480 11.373769 9.273066 8.416214 7.922920 41 H 9.912761 8.976143 6.844113 5.936557 5.481745 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901384 3.166770 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061906 3.636025 2.650332 22 C 3.089248 4.138356 4.658949 4.589425 3.875578 23 C 4.716436 5.575381 6.319399 6.622356 6.135455 24 C 4.823214 5.569126 6.005621 6.185513 5.771761 25 C 6.079772 6.650962 6.899452 7.103541 6.838592 26 C 7.148128 7.703246 8.065708 8.383469 8.141290 27 C 8.356108 8.808157 9.037555 9.355317 9.204762 28 C 8.637530 8.994261 8.997945 9.221543 9.153023 29 C 7.788331 8.122634 7.979100 8.084418 8.025658 30 C 6.477112 6.911308 6.863651 6.943119 6.785715 31 C 10.003759 10.288736 10.209168 10.436998 10.436825 32 H 5.549821 6.165058 6.837405 6.435404 5.622478 33 H 5.552832 6.155700 6.029567 4.912449 3.901329 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162304 3.331274 36 H 3.477958 4.390087 4.380178 3.704263 2.727367 37 H 5.537897 6.339843 7.173457 7.582873 7.140240 38 H 7.195868 7.822245 8.368311 8.753508 8.450795 39 H 9.216400 9.667368 9.968919 10.346888 10.198998 40 H 8.287938 8.536708 8.212680 8.232592 8.247300 41 H 5.932947 6.345831 6.148249 6.087775 5.927021 42 H 4.315276 5.254619 5.273156 4.257594 2.956524 43 H 4.670777 5.865173 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100115 4.722888 3.020649 2.507198 1.401372 27 C 7.285090 5.974884 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488822 5.518157 4.955102 3.765076 2.422232 30 C 5.126975 4.131836 3.774131 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299052 7.326562 9.052291 9.464426 10.893412 33 H 5.004859 6.456662 8.791255 8.601198 9.775391 34 H 2.959504 3.056483 4.259511 4.668570 6.013073 35 H 4.878539 5.282694 6.697704 6.297044 7.005654 36 H 1.085497 2.132421 4.487384 3.914012 4.948109 37 H 4.931589 3.482930 1.080121 2.212841 2.945397 38 H 6.296672 4.842530 2.719408 2.734980 2.162686 39 H 8.230256 6.869661 5.065784 4.654203 3.406304 40 H 6.950407 6.155815 5.898604 4.635086 3.406622 41 H 4.470059 3.733620 4.042130 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201097 7.347419 43 H 3.086803 4.116135 6.092355 6.138946 7.417128 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916718 13.236433 13.617319 12.743331 11.368018 33 H 11.057338 12.179735 12.161536 11.017356 9.768120 34 H 6.935226 8.214524 8.668354 7.962399 6.634531 35 H 8.116948 8.972649 8.855207 7.858210 6.869963 36 H 6.270246 7.334707 7.315598 6.227786 4.936424 37 H 2.909422 4.244466 5.282999 5.313735 4.315802 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611556 9.726711 9.747621 8.659264 7.390390 43 H 8.515287 9.731429 9.979238 9.069497 7.753402 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451994 4.168720 0.000000 34 H 10.064624 5.530129 6.128890 0.000000 35 H 9.980220 7.868234 7.020518 4.186041 0.000000 36 H 8.634870 6.864893 4.859387 3.970495 5.126496 37 H 6.625223 9.746616 9.768514 4.953096 7.493753 38 H 4.586468 11.771437 11.271237 6.822156 8.480968 39 H 2.674091 14.050133 13.159964 8.994085 9.885159 40 H 2.674128 13.217747 11.199147 8.582335 8.028647 41 H 4.600057 10.739610 8.883763 6.241469 6.196343 42 H 11.056265 5.194190 2.568072 4.799455 6.245794 43 H 11.341571 4.809065 3.515604 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621986 2.243485 0.000000 39 H 8.335034 4.695113 2.459676 0.000000 40 H 6.548312 6.336495 4.959114 4.301788 0.000000 41 H 4.130443 4.790730 4.296397 4.958221 2.482534 42 H 2.486072 7.483298 8.843378 10.695945 8.924257 43 H 3.240739 6.969155 8.548138 10.602410 9.506722 41 42 43 41 H 0.000000 42 H 6.570558 0.000000 43 H 7.122676 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637682 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483056951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000023 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2038 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3214 3091. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000190 -0.000000170 -0.000001094 2 9 0.000000240 0.000001547 0.000000082 3 9 0.000000278 0.000001366 0.000000972 4 8 -0.000000006 0.000000924 -0.000000819 5 1 0.000000037 0.000001292 -0.000001014 6 7 0.000000255 0.000002741 -0.000000206 7 7 0.000000218 0.000002066 -0.000000602 8 7 -0.000000001 0.000001569 -0.000000200 9 7 0.000000042 -0.000000737 -0.000000032 10 7 -0.000000104 -0.000003850 0.000000759 11 6 0.000000129 0.000002446 -0.000000289 12 6 0.000000016 0.000001981 0.000000385 13 6 0.000000009 0.000000977 -0.000000240 14 6 0.000000005 0.000000761 -0.000000284 15 6 0.000000143 0.000000823 0.000000271 16 6 -0.000000093 0.000001170 -0.000000109 17 6 0.000000072 0.000001506 0.000000237 18 6 0.000000205 0.000001174 0.000000963 19 6 -0.000000083 0.000001332 0.000001177 20 6 0.000000177 0.000001192 0.000000892 21 6 0.000000011 0.000000226 0.000000038 22 6 -0.000000072 -0.000000213 -0.000000238 23 6 -0.000000124 -0.000000835 -0.000001032 24 6 -0.000000106 -0.000001130 -0.000000438 25 6 -0.000000137 -0.000001668 -0.000000151 26 6 -0.000000195 -0.000002104 -0.000000538 27 6 -0.000000155 -0.000002510 -0.000000252 28 6 -0.000000126 -0.000002797 0.000000333 29 6 -0.000000138 -0.000002475 0.000000801 30 6 -0.000000093 -0.000001817 0.000000471 31 6 -0.000000211 -0.000003434 0.000000526 32 1 0.000000146 0.000002915 -0.000000870 33 1 0.000000161 0.000001967 0.000000655 34 1 0.000000020 0.000001020 -0.000000554 35 1 0.000000258 0.000001151 0.000001193 36 1 0.000000040 0.000000064 0.000000428 37 1 -0.000000189 -0.000001043 -0.000001379 38 1 -0.000000218 -0.000002012 -0.000001053 39 1 -0.000000228 -0.000002975 -0.000000608 40 1 -0.000000046 -0.000002533 0.000001194 41 1 -0.000000019 -0.000001518 0.000000716 42 1 0.000000064 0.000000843 0.000000356 43 1 0.000000011 0.000000769 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000079 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 106 108 113 114 189 DE= -1.91D-11 DEPred=-1.90D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00029 0.00259 0.00306 0.00408 0.00722 Eigenvalues --- 0.01026 0.01372 0.01548 0.01611 0.01779 Eigenvalues --- 0.01821 0.01904 0.01942 0.02007 0.02057 Eigenvalues --- 0.02094 0.02124 0.02145 0.02154 0.02176 Eigenvalues --- 0.02195 0.02206 0.02241 0.02294 0.02357 Eigenvalues --- 0.02518 0.02545 0.02644 0.02813 0.02912 Eigenvalues --- 0.03115 0.03518 0.04216 0.05199 0.05623 Eigenvalues --- 0.05880 0.05916 0.06714 0.06845 0.07580 Eigenvalues --- 0.07846 0.08328 0.09140 0.10473 0.12176 Eigenvalues --- 0.12995 0.13870 0.14451 0.14801 0.15666 Eigenvalues --- 0.15949 0.15962 0.15992 0.16018 0.16027 Eigenvalues --- 0.16108 0.17426 0.18577 0.19873 0.20852 Eigenvalues --- 0.21944 0.22097 0.22636 0.22859 0.23223 Eigenvalues --- 0.23940 0.24189 0.24451 0.24803 0.24888 Eigenvalues --- 0.25909 0.26589 0.26927 0.27395 0.28744 Eigenvalues --- 0.29824 0.30406 0.31324 0.31974 0.32672 Eigenvalues --- 0.33116 0.34368 0.34454 0.34783 0.34932 Eigenvalues --- 0.35106 0.35298 0.35409 0.35444 0.35459 Eigenvalues --- 0.35499 0.35604 0.35809 0.35826 0.35948 Eigenvalues --- 0.36184 0.37905 0.39851 0.41406 0.42047 Eigenvalues --- 0.42519 0.44973 0.45275 0.45799 0.46003 Eigenvalues --- 0.47121 0.47495 0.47882 0.50045 0.50731 Eigenvalues --- 0.51173 0.51475 0.52266 0.53033 0.54110 Eigenvalues --- 0.55303 0.56036 0.57710 0.60009 0.63764 Eigenvalues --- 0.64436 0.75775 1.30388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.25101986D-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= 2.94938643D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 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2.58549 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 -0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 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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 0.000051 0.000004 NO Predicted change in Energy=-3.585494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636755 5.304944 7.292579 2 9 0 -1.112312 7.928988 3.839511 3 9 0 3.889926 9.619465 3.879529 4 8 0 3.111863 5.625461 4.902898 5 1 0 3.255961 5.387750 3.965300 6 7 0 5.261723 7.451472 0.951953 7 7 0 4.353262 6.048853 2.460002 8 7 0 4.952830 7.085653 3.083803 9 7 0 2.052614 7.543073 8.479016 10 7 0 -0.385599 9.409245 15.450084 11 6 0 4.561741 6.314269 1.182987 12 6 0 5.485947 7.911065 2.171189 13 6 0 4.938216 7.172770 4.536013 14 6 0 3.537380 6.927712 5.062591 15 6 0 2.418946 8.007008 4.925709 16 6 0 1.062344 7.513002 4.591896 17 6 0 0.117062 8.365610 4.152900 18 6 0 0.347535 9.796737 4.257105 19 6 0 1.635714 10.182281 4.202980 20 6 0 2.660506 9.346066 4.363864 21 6 0 3.072374 7.578979 6.295707 22 6 0 2.291690 6.919499 7.363176 23 6 0 1.000648 5.525909 8.868871 24 6 0 1.320303 6.766181 9.349991 25 6 0 0.952463 7.318230 10.667609 26 6 0 0.309083 6.531095 11.632142 27 6 0 -0.038405 7.064066 12.863083 28 6 0 0.260224 8.402469 13.146057 29 6 0 0.906577 9.198310 12.194175 30 6 0 1.248369 8.654674 10.964943 31 6 0 -0.097532 8.960127 14.422324 32 1 0 4.195867 5.665563 0.400390 33 1 0 6.012050 8.815973 2.438679 34 1 0 0.832063 6.462198 4.716942 35 1 0 -0.482279 10.433399 4.558788 36 1 0 3.700016 8.372168 6.689690 37 1 0 0.432945 4.739061 9.343469 38 1 0 0.080718 5.490798 11.427716 39 1 0 -0.535736 6.451514 13.606482 40 1 0 1.135775 10.233629 12.420298 41 1 0 1.748488 9.261515 10.219718 42 1 0 5.324470 8.148067 4.821142 43 1 0 5.582412 6.391152 4.947700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134847 0.000000 3 F 5.944811 5.280313 0.000000 4 O 2.826526 4.927544 4.195799 0.000000 5 H 3.701279 5.055248 4.279799 0.977938 0.000000 6 N 7.612589 7.013867 3.892649 4.854501 4.166808 7 N 5.593444 5.942260 3.870272 2.772738 1.976626 8 N 5.646332 6.169948 2.860620 2.971603 2.557201 9 N 2.567059 5.629449 5.370513 4.193788 5.144618 10 N 9.353079 11.727091 12.337019 11.738500 12.701718 11 C 6.848459 6.469877 4.318216 4.051461 3.210103 12 C 6.916413 6.805927 2.895571 4.280478 3.815598 13 C 4.689038 6.137253 2.741569 2.421639 2.518332 14 C 3.349418 4.911020 2.961328 1.379283 1.911734 15 C 3.676281 3.695362 2.420391 2.480407 2.912644 16 C 3.535414 2.338431 3.597203 2.803580 3.117896 17 C 4.640552 1.341720 3.985146 4.127923 4.330766 18 C 5.572467 2.407078 3.566865 5.045602 5.289921 19 C 5.773563 3.572267 2.345816 4.840817 5.066480 20 C 5.094713 4.064138 1.349371 3.786447 4.022647 21 C 2.868098 4.864875 3.266481 2.399522 3.204058 22 C 1.743763 5.002251 4.688280 2.898307 3.849887 23 C 1.714104 5.961028 7.070973 4.494004 5.399123 24 C 2.543286 6.134748 6.683573 4.928241 5.885724 25 C 3.989035 7.159556 7.746122 6.384384 7.345325 26 C 4.700847 8.043604 9.080940 7.345643 8.292876 27 C 6.077104 9.128320 10.132428 8.680917 9.635011 28 C 6.764074 9.419120 10.026184 9.153867 10.116781 29 C 6.302150 8.688354 8.843703 8.413753 9.367729 30 C 4.985759 7.541301 7.623106 7.028309 7.981117 31 C 8.197645 10.681243 11.290929 10.584879 11.548036 32 H 7.360800 6.717694 5.275542 4.631334 3.697187 33 H 7.418280 7.314753 2.687947 4.966168 4.656105 34 H 2.936098 2.588813 4.474385 2.435611 2.755847 35 H 6.185868 2.680741 4.498895 6.012698 6.307555 36 H 3.745448 5.610564 3.080393 3.329105 4.065247 37 H 2.444490 6.546527 8.100846 5.261271 6.108594 38 H 4.422121 8.059091 9.409096 7.195778 8.110514 39 H 6.774932 9.894902 11.146121 9.473104 10.414459 40 H 7.129966 9.164888 8.994847 9.036118 9.973200 41 H 4.922913 7.118065 6.701633 6.583938 7.509745 42 H 5.271679 6.514888 2.260434 3.356464 3.553948 43 H 4.716621 6.957899 3.798356 2.586871 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614696 6.142378 0.000000 10 N 15.681866 14.229943 13.668313 7.617300 0.000000 11 C 1.355206 1.320861 2.088321 7.812663 15.414444 12 C 1.322135 2.198687 1.341038 7.191096 14.596185 13 C 3.609407 2.432116 1.454894 4.900112 12.347541 14 C 4.488321 2.865576 2.438041 3.775601 11.377512 15 C 4.917391 3.695357 3.265284 3.602142 10.981539 16 C 5.557675 4.185552 4.194383 4.011389 11.117217 17 C 6.127743 5.116508 5.115262 4.810219 11.356417 18 C 6.369736 5.772527 5.471321 5.080436 11.223654 19 C 5.583407 5.244832 4.673855 5.042193 11.453411 20 C 4.690091 4.166741 3.464502 4.533740 11.497261 21 C 5.776263 4.323725 3.754439 2.409987 9.955403 22 C 7.085751 5.389733 5.042053 1.300423 8.874953 23 C 9.194680 7.251696 7.177712 2.308152 7.766231 24 C 9.302229 7.562100 7.249995 1.377838 6.863455 25 C 10.629273 8.974496 8.577362 2.459843 5.388396 26 C 11.808564 10.035741 9.744024 3.742486 4.831460 27 C 13.042870 11.337614 10.979399 4.880763 3.508986 28 C 13.214218 11.682647 11.180496 5.072720 2.596002 29 C 12.182212 10.795964 10.189914 4.225590 3.509296 30 C 10.854247 9.421502 8.848572 2.839420 4.832775 31 C 14.575615 13.091304 12.553161 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566375 16.170908 33 H 2.152953 3.226296 2.128882 7.333695 14.511325 34 H 5.897092 4.202794 4.476222 4.100150 11.196790 35 H 7.409096 6.856501 6.551595 5.490707 10.939770 36 H 6.017328 4.869783 4.028285 2.569634 9.721743 37 H 10.054442 8.029107 8.069651 3.351580 7.731195 38 H 11.850260 9.949169 9.792952 4.098175 5.634813 39 H 13.955198 12.178196 11.885001 5.846534 3.488493 40 H 12.501471 11.272625 10.566446 4.859361 3.489096 41 H 10.075244 8.793136 8.119326 2.464869 5.650918 42 H 3.931896 3.305288 2.070069 4.944806 12.131359 43 H 4.146458 2.795823 2.086340 5.124119 12.450948 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059181 3.622720 1.516470 0.000000 15 C 4.633023 4.123478 2.682263 1.560292 0.000000 16 C 5.030248 5.058313 3.891178 2.586488 1.481838 17 C 5.725692 5.740967 4.981282 3.820165 2.454486 18 C 6.271946 5.857480 5.295031 4.365229 2.817961 19 C 5.713449 4.910283 4.480467 3.866198 2.422313 20 C 4.787950 3.853591 3.152906 2.665627 1.472107 21 C 5.473355 4.790330 2.596709 1.470019 1.577046 22 C 6.611669 6.176018 3.880863 2.616200 2.672099 23 C 8.507391 8.406295 6.081961 4.784122 4.869902 24 C 8.798358 8.378457 6.035644 4.829423 4.724505 25 C 10.197690 9.648475 7.314633 6.184701 5.966105 26 C 11.283481 10.872619 8.496803 7.330635 7.183738 27 C 12.575698 12.064512 9.701478 8.582104 8.362393 28 C 12.883270 12.165417 9.875658 8.846303 8.508266 29 C 11.955089 11.094497 8.888440 7.933236 7.519113 30 C 10.589740 9.789797 7.559243 6.561992 6.185634 31 C 14.282486 13.504298 11.237996 10.244408 9.870501 32 H 1.080343 3.137247 4.463870 4.874704 5.396140 33 H 3.152567 1.080367 2.872637 4.071171 4.444113 34 H 5.140158 5.498973 4.171109 2.766752 2.224460 35 H 7.335216 6.905252 6.325661 5.357361 3.799883 36 H 5.941489 4.880472 2.758626 2.181824 2.210454 37 H 9.280178 9.329310 7.023677 5.723078 5.842969 38 H 11.212142 10.988970 8.597668 7.384311 7.353551 39 H 13.429308 13.006032 10.618746 9.477084 9.300835 40 H 12.384497 11.373764 9.273045 8.416213 7.922956 41 H 9.912777 8.976141 6.844101 5.936559 5.481772 42 H 4.144965 2.665425 1.087058 2.177443 2.910825 43 H 3.901377 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635820 3.734204 4.061908 3.636026 2.650331 22 C 3.089260 4.138371 4.658961 4.589432 3.875581 23 C 4.716445 5.575393 6.319407 6.622359 6.135455 24 C 4.823252 5.569176 6.005667 6.185543 5.771778 25 C 6.079827 6.651040 6.899528 7.103594 6.838621 26 C 7.148189 7.703336 8.065796 8.383529 8.141322 27 C 8.356179 8.808262 9.037660 9.355390 9.204802 28 C 8.637604 8.994372 8.998059 9.221622 9.153067 29 C 7.788399 8.122735 7.979205 8.084493 8.025700 30 C 6.477171 6.911393 6.863738 6.943181 6.785750 31 C 10.003839 10.288857 10.209293 10.437087 10.436874 32 H 5.549840 6.165082 6.837435 6.435435 5.622505 33 H 5.552807 6.155669 6.029536 4.912420 3.901306 34 H 1.082984 2.110058 3.400788 3.840446 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390091 4.380182 3.704264 2.727366 37 H 5.537900 6.339846 7.173456 7.582870 7.140237 38 H 7.195925 7.822328 8.368391 8.753561 8.450823 39 H 9.216473 9.667477 9.969028 10.346964 10.199038 40 H 8.288008 8.536811 8.212789 8.232672 8.247345 41 H 5.932998 6.345902 6.148324 6.087829 5.927052 42 H 4.315273 5.254614 5.273152 4.257589 2.956520 43 H 4.670777 5.865172 6.283221 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100112 4.722887 3.020650 2.507198 1.401372 27 C 7.285088 5.974883 4.404463 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488823 5.518158 4.955100 3.765076 2.422232 30 C 5.126976 4.131838 3.774130 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299061 7.326571 9.052298 9.464439 10.893428 33 H 5.004850 6.456653 8.791248 8.601185 9.775375 34 H 2.959509 3.056500 4.259527 4.668611 6.013129 35 H 4.878541 5.282707 6.697712 6.297096 7.005745 36 H 1.085497 2.132419 4.487382 3.914004 4.948098 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296667 4.842527 2.719410 2.734979 2.162686 39 H 8.230253 6.869659 5.065785 4.654203 3.406304 40 H 6.950409 6.155817 5.898603 4.635086 3.406622 41 H 4.470062 3.733623 4.042128 2.677024 2.147235 42 H 2.751389 4.143558 6.477288 6.201084 7.347398 43 H 3.086802 4.116130 6.092355 6.138924 7.417093 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916732 13.236450 13.617341 12.743355 11.368040 33 H 11.057317 12.179712 12.161514 11.017338 9.768105 34 H 6.935290 8.214595 8.668427 7.962466 6.634590 35 H 8.117054 8.972778 8.855347 7.858340 6.870068 36 H 6.270232 7.334692 7.315583 6.227774 4.936413 37 H 2.909425 4.244467 5.282998 5.313732 4.315799 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611529 9.726680 9.747590 8.659238 7.390369 43 H 8.515242 9.731377 9.979185 9.069452 7.753366 31 32 33 34 35 31 C 0.000000 32 H 15.030039 0.000000 33 H 13.451971 4.168720 0.000000 34 H 10.064702 5.530139 6.128867 0.000000 35 H 9.980376 7.868264 7.020487 4.186041 0.000000 36 H 8.634854 6.864901 4.859378 3.970500 5.126500 37 H 6.625222 9.746623 9.768508 4.953105 7.493750 38 H 4.586469 11.771445 11.271214 6.822215 8.481064 39 H 2.674091 14.050148 13.159939 8.994159 9.885294 40 H 2.674128 13.217775 11.199130 8.582401 8.028782 41 H 4.600057 10.739634 8.883751 6.241518 6.196432 42 H 11.056231 5.194191 2.568072 4.799452 6.245791 43 H 11.341512 4.809056 3.515613 4.756482 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621971 2.243492 0.000000 39 H 8.335018 4.695116 2.459677 0.000000 40 H 6.548300 6.336491 4.959114 4.301787 0.000000 41 H 4.130435 4.790726 4.296396 4.958221 2.482534 42 H 2.486070 7.483300 8.843350 10.695911 8.924231 43 H 3.240736 6.969161 8.548092 10.602353 9.506678 41 42 43 41 H 0.000000 42 H 6.570543 0.000000 43 H 7.122649 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276202 0.0637678 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2463738734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000079 0.000045 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2091 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2681 1787. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000085 -0.000000119 -0.000001043 2 9 -0.000000005 0.000001546 0.000000045 3 9 0.000000097 0.000001309 0.000000997 4 8 -0.000000023 0.000000926 -0.000000811 5 1 -0.000000022 0.000001335 -0.000001086 6 7 -0.000000007 0.000002451 0.000000234 7 7 -0.000000009 0.000001970 -0.000000635 8 7 0.000000268 0.000001509 -0.000000114 9 7 -0.000000202 -0.000000648 0.000000068 10 7 -0.000000209 -0.000003790 0.000000774 11 6 0.000000179 0.000002682 -0.000000834 12 6 0.000000177 0.000002246 0.000000210 13 6 0.000000038 0.000000994 -0.000000043 14 6 0.000000178 0.000000894 -0.000000251 15 6 -0.000000148 0.000001015 0.000000102 16 6 0.000000170 0.000000963 -0.000000075 17 6 0.000000218 0.000001485 0.000000356 18 6 0.000000135 0.000001276 0.000000934 19 6 0.000000180 0.000001252 0.000001239 20 6 0.000000229 0.000001106 0.000000844 21 6 0.000000136 0.000000203 0.000000084 22 6 -0.000000080 -0.000000323 -0.000000374 23 6 -0.000000131 -0.000000958 -0.000000979 24 6 -0.000000030 -0.000001008 -0.000000457 25 6 -0.000000100 -0.000001664 -0.000000216 26 6 -0.000000246 -0.000002111 -0.000000395 27 6 -0.000000205 -0.000002819 -0.000000451 28 6 -0.000000144 -0.000002644 0.000000418 29 6 -0.000000091 -0.000002451 0.000000642 30 6 -0.000000036 -0.000001783 0.000000497 31 6 -0.000000145 -0.000003479 0.000000500 32 1 0.000000092 0.000002901 -0.000000802 33 1 0.000000234 0.000001875 0.000000657 34 1 0.000000000 0.000001064 -0.000000535 35 1 0.000000145 0.000001196 0.000001233 36 1 0.000000046 0.000000032 0.000000356 37 1 -0.000000166 -0.000001043 -0.000001349 38 1 -0.000000203 -0.000001989 -0.000001015 39 1 -0.000000245 -0.000002998 -0.000000595 40 1 -0.000000052 -0.000002477 0.000001185 41 1 -0.000000027 -0.000001525 0.000000780 42 1 0.000000116 0.000000824 0.000000350 43 1 -0.000000027 0.000000773 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003790 RMS 0.000001119 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 0.000000057 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 106 108 113 114 190 DE= 2.64D-11 DEPred=-3.59D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00033 0.00257 0.00310 0.00327 0.00694 Eigenvalues --- 0.01039 0.01369 0.01542 0.01612 0.01761 Eigenvalues --- 0.01819 0.01886 0.01944 0.01994 0.02059 Eigenvalues --- 0.02093 0.02124 0.02144 0.02153 0.02176 Eigenvalues --- 0.02195 0.02206 0.02240 0.02292 0.02355 Eigenvalues --- 0.02507 0.02545 0.02638 0.02794 0.02956 Eigenvalues --- 0.03088 0.03519 0.04224 0.05216 0.05626 Eigenvalues --- 0.05890 0.05915 0.06709 0.06840 0.07585 Eigenvalues --- 0.07833 0.08379 0.09143 0.10520 0.12131 Eigenvalues --- 0.13004 0.13825 0.14461 0.14774 0.15681 Eigenvalues --- 0.15952 0.15965 0.15996 0.16020 0.16037 Eigenvalues --- 0.16113 0.17432 0.18584 0.19871 0.20849 Eigenvalues --- 0.21982 0.22159 0.22615 0.23025 0.23290 Eigenvalues --- 0.23949 0.24156 0.24430 0.24789 0.24877 Eigenvalues --- 0.25919 0.26621 0.26999 0.27395 0.28788 Eigenvalues --- 0.29839 0.30354 0.31251 0.31971 0.32774 Eigenvalues --- 0.33135 0.34353 0.34468 0.34788 0.34930 Eigenvalues --- 0.35095 0.35294 0.35409 0.35450 0.35454 Eigenvalues --- 0.35499 0.35624 0.35804 0.35824 0.35945 Eigenvalues --- 0.36185 0.37939 0.39709 0.41506 0.42073 Eigenvalues --- 0.42512 0.44826 0.45638 0.45797 0.46034 Eigenvalues --- 0.47137 0.47619 0.47972 0.50192 0.50756 Eigenvalues --- 0.51229 0.51538 0.52277 0.53010 0.54139 Eigenvalues --- 0.55180 0.55948 0.57661 0.60003 0.63915 Eigenvalues --- 0.64415 0.76095 1.30446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.86060780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39016 0.60984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000023 0.000004 NO Predicted change in Energy=-1.043508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636783 5.304933 7.292588 2 9 0 -1.112314 7.928974 3.839529 3 9 0 3.889920 9.619468 3.879532 4 8 0 3.111873 5.625461 4.902899 5 1 0 3.255968 5.387750 3.965299 6 7 0 5.261705 7.451483 0.951946 7 7 0 4.353260 6.048857 2.459997 8 7 0 4.952828 7.085658 3.083797 9 7 0 2.052619 7.543070 8.479016 10 7 0 -0.385618 9.409258 15.450071 11 6 0 4.561730 6.314277 1.182982 12 6 0 5.485934 7.911075 2.171181 13 6 0 4.938220 7.172774 4.536007 14 6 0 3.537387 6.927712 5.062591 15 6 0 2.418949 8.007005 4.925714 16 6 0 1.062347 7.512994 4.591907 17 6 0 0.117061 8.365599 4.152913 18 6 0 0.347529 9.796727 4.257116 19 6 0 1.635707 10.182276 4.202989 20 6 0 2.660502 9.346064 4.363869 21 6 0 3.072384 7.578976 6.295710 22 6 0 2.291704 6.919494 7.363180 23 6 0 1.000672 5.525899 8.868878 24 6 0 1.320314 6.766177 9.349994 25 6 0 0.952465 7.318229 10.667608 26 6 0 0.309048 6.531107 11.632126 27 6 0 -0.038446 7.064082 12.863064 28 6 0 0.260215 8.402476 13.146049 29 6 0 0.906605 9.198303 12.194182 30 6 0 1.248402 8.654664 10.964953 31 6 0 -0.097546 8.960137 14.422314 32 1 0 4.195855 5.665570 0.400385 33 1 0 6.012036 8.815985 2.438669 34 1 0 0.832069 6.462190 4.716955 35 1 0 -0.482287 10.433386 4.558799 36 1 0 3.700024 8.372167 6.689690 37 1 0 0.432979 4.739046 9.343480 38 1 0 0.080654 5.490819 11.427691 39 1 0 -0.535807 6.451540 13.606451 40 1 0 1.135828 10.233615 12.420313 41 1 0 1.748550 9.261495 10.219738 42 1 0 5.324473 8.148072 4.821135 43 1 0 5.582420 6.391157 4.947691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134856 0.000000 3 F 5.944812 5.280314 0.000000 4 O 2.826526 4.927543 4.195799 0.000000 5 H 3.701280 5.055247 4.279800 0.977938 0.000000 6 N 7.612588 7.013861 3.892649 4.854499 4.166806 7 N 5.593443 5.942259 3.870275 2.772737 1.976625 8 N 5.646332 6.169948 2.860622 2.971602 2.557200 9 N 2.567059 5.629437 5.370508 4.193789 5.144618 10 N 9.353080 11.727063 12.337008 11.738501 12.701718 11 C 6.848458 6.469873 4.318217 4.051460 3.210102 12 C 6.916412 6.805922 2.895571 4.280476 3.815597 13 C 4.689036 6.137253 2.741569 2.421638 2.518331 14 C 3.349417 4.911020 2.961327 1.379283 1.911734 15 C 3.676285 3.695362 2.420390 2.480407 2.912644 16 C 3.535420 2.338431 3.597204 2.803580 3.117896 17 C 4.640560 1.341720 3.985146 4.127922 4.330764 18 C 5.572475 2.407077 3.566865 5.045601 5.289919 19 C 5.773569 3.572267 2.345816 4.840817 5.066480 20 C 5.094716 4.064138 1.349371 3.786447 4.022647 21 C 2.868098 4.864875 3.266479 2.399522 3.204058 22 C 1.743763 5.002249 4.688278 2.898307 3.849888 23 C 1.714104 5.961026 7.070971 4.494005 5.399124 24 C 2.543286 6.134737 6.683569 4.928243 5.885725 25 C 3.989036 7.159538 7.746116 6.384386 7.345326 26 C 4.700848 8.043561 9.080932 7.345647 8.292879 27 C 6.077104 9.128276 10.132419 8.680921 9.635013 28 C 6.764075 9.419096 10.026174 9.153868 10.116782 29 C 6.302151 8.688352 8.843695 8.413752 9.367728 30 C 4.985760 7.541304 7.623100 7.028308 7.981116 31 C 8.197646 10.681216 11.290919 10.584881 11.548037 32 H 7.360800 6.717690 5.275544 4.631333 3.697185 33 H 7.418279 7.314749 2.687945 4.966167 4.656104 34 H 2.936102 2.588813 4.474386 2.435611 2.755848 35 H 6.185879 2.680740 4.498895 6.012698 6.307554 36 H 3.745447 5.610564 3.080390 3.329105 4.065247 37 H 2.444490 6.546529 8.100845 5.261271 6.108594 38 H 4.422122 8.059030 9.409089 7.195786 8.110520 39 H 6.774933 9.894844 11.146111 9.473110 10.414462 40 H 7.129966 9.164899 8.994840 9.036115 9.973197 41 H 4.922914 7.118091 6.701629 6.583934 7.509742 42 H 5.271677 6.514889 2.260435 3.356464 3.553948 43 H 4.716617 6.957899 3.798356 2.586870 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614697 6.142379 0.000000 10 N 15.681861 14.229943 13.668315 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812662 15.414441 12 C 1.322135 2.198687 1.341038 7.191096 14.596184 13 C 3.609407 2.432116 1.454894 4.900116 12.347546 14 C 4.488320 2.865576 2.438041 3.775601 11.377512 15 C 4.917388 3.695357 3.265284 3.602137 10.981529 16 C 5.557671 4.185552 4.194384 4.011379 11.117200 17 C 6.127737 5.116507 5.115261 4.810209 11.356394 18 C 6.369729 5.772525 5.471320 5.080427 11.223630 19 C 5.583401 5.244833 4.673855 5.042185 11.453391 20 C 4.690087 4.166742 3.464503 4.533734 11.497247 21 C 5.776261 4.323725 3.754439 2.409987 9.955402 22 C 7.085749 5.389733 5.042054 1.300423 8.874953 23 C 9.194678 7.251696 7.177712 2.308152 7.766232 24 C 9.302227 7.562101 7.249996 1.377838 6.863455 25 C 10.629271 8.974496 8.577364 2.459842 5.388397 26 C 11.808563 10.035745 9.744032 3.742488 4.831460 27 C 13.042869 11.337618 10.979405 4.880764 3.508986 28 C 13.214214 11.682648 11.180498 5.072720 2.596002 29 C 12.182206 10.795962 10.189911 4.225588 3.509296 30 C 10.854242 9.421500 8.848569 2.839417 4.832775 31 C 14.575611 13.091304 12.553163 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566373 16.170903 33 H 2.152953 3.226296 2.128883 7.333695 14.511324 34 H 5.897091 4.202796 4.476223 4.100140 11.196773 35 H 7.409088 6.856499 6.551594 5.490699 10.939743 36 H 6.017326 4.869783 4.028285 2.569637 9.721744 37 H 10.054440 8.029106 8.069650 3.351580 7.731198 38 H 11.850263 9.949176 9.792964 4.098178 5.634813 39 H 13.955198 12.178201 11.885010 5.846536 3.488493 40 H 12.501463 11.272620 10.566440 4.859358 3.489096 41 H 10.075236 8.793131 8.119318 2.464864 5.650918 42 H 3.931896 3.305288 2.070069 4.944810 12.131364 43 H 4.146460 2.795822 2.086340 5.124125 12.450959 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059180 3.622718 1.516470 0.000000 15 C 4.633021 4.123476 2.682264 1.560293 0.000000 16 C 5.030246 5.058310 3.891178 2.586488 1.481837 17 C 5.725688 5.740963 4.981282 3.820165 2.454485 18 C 6.271942 5.857475 5.295031 4.365229 2.817961 19 C 5.713447 4.910279 4.480468 3.866198 2.422314 20 C 4.787949 3.853588 3.152907 2.665627 1.472106 21 C 5.473354 4.790329 2.596709 1.470019 1.577046 22 C 6.611668 6.176017 3.880864 2.616200 2.672098 23 C 8.507390 8.406294 6.081961 4.784122 4.869901 24 C 8.798356 8.378457 6.035647 4.829424 4.724500 25 C 10.197688 9.648475 7.314638 6.184702 5.966098 26 C 11.283481 10.872624 8.496816 7.330639 7.183726 27 C 12.575697 12.064516 9.701490 8.582107 8.362381 28 C 12.883268 12.165416 9.875663 8.846304 8.508257 29 C 11.955085 11.094492 8.888438 7.933233 7.519109 30 C 10.589737 9.789792 7.559240 6.561989 6.185633 31 C 14.282484 13.504296 11.238001 10.244408 9.870492 32 H 1.080344 3.137247 4.463870 4.874704 5.396139 33 H 3.152567 1.080367 2.872638 4.071170 4.444111 34 H 5.140158 5.498972 4.171109 2.766753 2.224460 35 H 7.335211 6.905247 6.325663 5.357363 3.799884 36 H 5.941488 4.880471 2.758627 2.181824 2.210454 37 H 9.280176 9.329309 7.023676 5.723078 5.842969 38 H 11.212144 10.988979 8.597687 7.384319 7.353537 39 H 13.429308 13.006037 10.618762 9.477088 9.300820 40 H 12.384492 11.373756 9.273037 8.416208 7.922954 41 H 9.912772 8.976132 6.844089 5.936552 5.481776 42 H 4.144966 2.665425 1.087058 2.177443 2.910826 43 H 3.901378 3.166775 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635820 3.734205 4.061910 3.636027 2.650331 22 C 3.089258 4.138370 4.658960 4.589432 3.875580 23 C 4.716443 5.575392 6.319407 6.622359 6.135454 24 C 4.823243 5.569166 6.005659 6.185537 5.771773 25 C 6.079815 6.651025 6.899514 7.103582 6.838612 26 C 7.148164 7.703301 8.065762 8.383504 8.141307 27 C 8.356154 8.808227 9.037625 9.355364 9.204785 28 C 8.637589 8.994351 8.998038 9.221605 9.153055 29 C 7.788396 8.122732 7.979203 8.084489 8.025695 30 C 6.477171 6.911395 6.863742 6.943181 6.785747 31 C 10.003823 10.288835 10.209271 10.437068 10.436861 32 H 5.549838 6.165078 6.837429 6.435432 5.622504 33 H 5.552804 6.155665 6.029531 4.912416 3.901303 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390091 4.380183 3.704265 2.727365 37 H 5.537901 6.339848 7.173460 7.582873 7.140238 38 H 7.195892 7.822281 8.368345 8.753530 8.450805 39 H 9.216442 9.667432 9.968983 10.346931 10.199019 40 H 8.288011 8.536819 8.212799 8.232675 8.247343 41 H 5.933011 6.345924 6.148349 6.087844 5.927058 42 H 4.315274 5.254615 5.273154 4.257592 2.956522 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539724 1.475188 0.000000 26 C 6.100115 4.722889 3.020650 2.507199 1.401372 27 C 7.285089 5.974884 4.404463 3.778444 2.422091 28 C 7.450745 6.306169 5.207414 4.267473 2.792396 29 C 6.488820 5.518157 4.955102 3.765076 2.422232 30 C 5.126973 4.131836 3.774131 2.485890 1.400732 31 C 8.831634 7.726844 6.621232 5.705455 4.230390 32 H 6.299060 7.326569 9.052297 9.464437 10.893425 33 H 5.004849 6.456652 8.791247 8.601185 9.775375 34 H 2.959508 3.056495 4.259523 4.668601 6.013116 35 H 4.878545 5.282709 6.697714 6.297090 7.005730 36 H 1.085497 2.132420 4.487383 3.914006 4.948100 37 H 4.931589 3.482930 1.080121 2.212841 2.945397 38 H 6.296672 4.842531 2.719409 2.734981 2.162686 39 H 8.230255 6.869661 5.065785 4.654204 3.406304 40 H 6.950405 6.155814 5.898605 4.635086 3.406622 41 H 4.470057 3.733619 4.042130 2.677023 2.147235 42 H 2.751390 4.143559 6.477289 6.201088 7.347403 43 H 3.086802 4.116131 6.092355 6.138930 7.417101 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916729 13.236446 13.617337 12.743351 11.368037 33 H 11.057323 12.179717 12.161514 11.017333 9.768099 34 H 6.935264 8.214570 8.668411 7.962461 6.634588 35 H 8.117016 8.972738 8.855324 7.858341 6.870076 36 H 6.270239 7.334698 7.315585 6.227770 4.936409 37 H 2.909423 4.244468 5.283001 5.313736 4.315803 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611543 9.726693 9.747596 8.659235 7.390365 43 H 8.515264 9.731397 9.979196 9.069451 7.753362 31 32 33 34 35 31 C 0.000000 32 H 15.030034 0.000000 33 H 13.451971 4.168720 0.000000 34 H 10.064686 5.530139 6.128866 0.000000 35 H 9.980351 7.868258 7.020482 4.186041 0.000000 36 H 8.634855 6.864901 4.859378 3.970499 5.126504 37 H 6.625226 9.746621 9.768507 4.953103 7.493757 38 H 4.586468 11.771443 11.271226 6.822181 8.481011 39 H 2.674091 14.050144 13.159947 8.994128 9.885240 40 H 2.674128 13.217771 11.199121 8.582403 8.028798 41 H 4.600057 10.739631 8.883740 6.241527 6.196466 42 H 11.056237 5.194191 2.568072 4.799453 6.245794 43 H 11.341523 4.809056 3.515615 4.756482 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621983 2.243486 0.000000 39 H 8.335026 4.695115 2.459676 0.000000 40 H 6.548293 6.336496 4.959113 4.301787 0.000000 41 H 4.130424 4.790730 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843371 10.695928 8.924223 43 H 3.240737 6.969159 8.548125 10.602381 9.506669 41 42 43 41 H 0.000000 42 H 6.570529 0.000000 43 H 7.122632 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276206 0.0637679 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2467315749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000039 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3294 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3157 1114. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000101 -0.000000229 -0.000001084 2 9 -0.000000046 0.000001520 0.000000040 3 9 0.000000133 0.000001279 0.000000985 4 8 -0.000000015 0.000000851 -0.000000981 5 1 -0.000000033 0.000001352 -0.000000907 6 7 0.000000190 0.000002605 0.000000036 7 7 -0.000000039 0.000001896 -0.000000655 8 7 0.000000167 0.000001639 -0.000000209 9 7 -0.000000120 -0.000000731 0.000000195 10 7 -0.000000180 -0.000003816 0.000000797 11 6 0.000000114 0.000002606 -0.000000571 12 6 0.000000155 0.000002162 0.000000236 13 6 0.000000043 0.000001022 -0.000000004 14 6 0.000000073 0.000000886 -0.000000273 15 6 -0.000000076 0.000000854 0.000000208 16 6 0.000000122 0.000001061 -0.000000054 17 6 0.000000309 0.000001299 0.000000314 18 6 0.000000110 0.000001421 0.000000957 19 6 0.000000158 0.000001268 0.000001168 20 6 0.000000266 0.000001135 0.000000833 21 6 0.000000105 0.000000258 0.000000003 22 6 -0.000000088 -0.000000243 -0.000000395 23 6 -0.000000160 -0.000000784 -0.000000964 24 6 -0.000000061 -0.000001025 -0.000000378 25 6 -0.000000110 -0.000001709 -0.000000195 26 6 -0.000000096 -0.000002092 -0.000000654 27 6 -0.000000230 -0.000002989 -0.000000357 28 6 -0.000000101 -0.000002778 0.000000212 29 6 0.000000000 -0.000002215 0.000000495 30 6 -0.000000115 -0.000001936 0.000000419 31 6 -0.000000256 -0.000003299 0.000000821 32 1 0.000000119 0.000002927 -0.000000788 33 1 0.000000193 0.000001853 0.000000677 34 1 0.000000031 0.000001119 -0.000000570 35 1 0.000000162 0.000001183 0.000001265 36 1 0.000000044 0.000000036 0.000000384 37 1 -0.000000170 -0.000001038 -0.000001373 38 1 -0.000000174 -0.000001980 -0.000000975 39 1 -0.000000212 -0.000003010 -0.000000541 40 1 -0.000000102 -0.000002465 0.000001198 41 1 -0.000000095 -0.000001498 0.000000800 42 1 0.000000098 0.000000824 0.000000337 43 1 -0.000000014 0.000000780 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003816 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000068 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 106 108 113 114 191 DE= -3.27D-11 DEPred=-1.04D-11 R= 3.14D+00 Trust test= 3.14D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00020 0.00233 0.00271 0.00301 0.00727 Eigenvalues --- 0.01065 0.01350 0.01534 0.01603 0.01763 Eigenvalues --- 0.01820 0.01894 0.01945 0.02001 0.02056 Eigenvalues --- 0.02092 0.02122 0.02144 0.02152 0.02175 Eigenvalues --- 0.02193 0.02206 0.02240 0.02297 0.02363 Eigenvalues --- 0.02522 0.02546 0.02632 0.02822 0.02976 Eigenvalues --- 0.03061 0.03466 0.04139 0.05272 0.05655 Eigenvalues --- 0.05886 0.05913 0.06704 0.06847 0.07576 Eigenvalues --- 0.07818 0.08475 0.09168 0.10448 0.12186 Eigenvalues --- 0.12921 0.13709 0.14471 0.14738 0.15550 Eigenvalues --- 0.15920 0.15965 0.15993 0.16015 0.16030 Eigenvalues --- 0.16114 0.17418 0.18583 0.19836 0.20841 Eigenvalues --- 0.21869 0.22114 0.22574 0.22855 0.23171 Eigenvalues --- 0.23953 0.24108 0.24411 0.24734 0.24856 Eigenvalues --- 0.25933 0.26300 0.26919 0.27487 0.28647 Eigenvalues --- 0.29816 0.30352 0.31171 0.31962 0.32742 Eigenvalues --- 0.33090 0.34299 0.34508 0.34720 0.34924 Eigenvalues --- 0.35093 0.35291 0.35393 0.35437 0.35453 Eigenvalues --- 0.35498 0.35604 0.35771 0.35820 0.35945 Eigenvalues --- 0.36186 0.38012 0.39855 0.41582 0.42047 Eigenvalues --- 0.42509 0.44965 0.45502 0.45699 0.46010 Eigenvalues --- 0.47046 0.47380 0.47954 0.49760 0.50781 Eigenvalues --- 0.51073 0.51545 0.52160 0.53199 0.54087 Eigenvalues --- 0.55083 0.56015 0.57948 0.59983 0.64223 Eigenvalues --- 0.65249 0.80018 1.30941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.12613590D-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: -0.11985 1.11985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 -0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 -0.00000 2.54305 R30 2.05706 0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 -0.00000 -0.00000 0.00000 0.00000 2.58549 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 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0.00000 0.00569 D92 -3.12917 0.00000 0.00001 -0.00000 0.00000 -3.12916 D93 3.13595 -0.00000 -0.00000 -0.00000 -0.00000 3.13595 D94 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D96 3.13837 0.00000 -0.00000 0.00000 -0.00000 3.13837 D97 -0.00291 0.00000 -0.00000 0.00000 -0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13204 0.00000 -0.00000 0.00000 -0.00000 3.13204 D100 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00631 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 -0.00000 -0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.003346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636833 5.304909 7.292606 2 9 0 -1.112310 7.929010 3.839594 3 9 0 3.889941 9.619456 3.879537 4 8 0 3.111871 5.625452 4.902889 5 1 0 3.255944 5.387752 3.965284 6 7 0 5.261679 7.451491 0.951928 7 7 0 4.353214 6.048872 2.459973 8 7 0 4.952817 7.085650 3.083778 9 7 0 2.052636 7.543061 8.479017 10 7 0 -0.385699 9.409286 15.450027 11 6 0 4.561676 6.314301 1.182958 12 6 0 5.485936 7.911063 2.171166 13 6 0 4.938228 7.172751 4.535990 14 6 0 3.537398 6.927698 5.062587 15 6 0 2.418968 8.007003 4.925731 16 6 0 1.062358 7.513006 4.591939 17 6 0 0.117074 8.365622 4.152963 18 6 0 0.347556 9.796747 4.257172 19 6 0 1.635738 10.182283 4.203026 20 6 0 2.660527 9.346062 4.363889 21 6 0 3.072415 7.578958 6.295715 22 6 0 2.291735 6.919477 7.363187 23 6 0 1.000711 5.525880 8.868890 24 6 0 1.320335 6.766165 9.349997 25 6 0 0.952469 7.318226 10.667602 26 6 0 0.309085 6.531094 11.632136 27 6 0 -0.038429 7.064076 12.863064 28 6 0 0.260177 8.402488 13.146025 29 6 0 0.906535 9.198325 12.194143 30 6 0 1.248353 8.654677 10.964924 31 6 0 -0.097607 8.960158 14.422278 32 1 0 4.195774 5.665613 0.400359 33 1 0 6.012066 8.815954 2.438658 34 1 0 0.832071 6.462204 4.716987 35 1 0 -0.482248 10.433413 4.558872 36 1 0 3.700067 8.372140 6.689694 37 1 0 0.433021 4.739026 9.343494 38 1 0 0.080736 5.490792 11.427720 39 1 0 -0.535764 6.451527 13.606463 40 1 0 1.135716 10.233650 12.420255 41 1 0 1.748476 9.261515 10.219699 42 1 0 5.324496 8.148042 4.821122 43 1 0 5.582423 6.391123 4.947659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134879 0.000000 3 F 5.944817 5.280314 0.000000 4 O 2.826523 4.927543 4.195796 0.000000 5 H 3.701277 5.055238 4.279792 0.977937 0.000000 6 N 7.612590 7.013871 3.892638 4.854502 4.166811 7 N 5.593438 5.942241 3.870252 2.772735 1.976624 8 N 5.646328 6.169950 2.860613 2.971603 2.557203 9 N 2.567059 5.629395 5.370505 4.193792 5.144618 10 N 9.353078 11.726949 12.336997 11.738505 12.701717 11 C 6.848458 6.469862 4.318196 4.051461 3.210104 12 C 6.916413 6.805940 2.895571 4.280480 3.815602 13 C 4.689028 6.137256 2.741568 2.421638 2.518335 14 C 3.349415 4.911021 2.961326 1.379283 1.911734 15 C 3.676295 3.695362 2.420390 2.480407 2.912638 16 C 3.535437 2.338431 3.597204 2.803579 3.117888 17 C 4.640581 1.341721 3.985146 4.127921 4.330755 18 C 5.572495 2.407078 3.566866 5.045601 5.289910 19 C 5.773585 3.572267 2.345816 4.840815 5.066470 20 C 5.094728 4.064139 1.349370 3.786446 4.022639 21 C 2.868098 4.864873 3.266481 2.399522 3.204057 22 C 1.743763 5.002237 4.688279 2.898308 3.849886 23 C 1.714104 5.961016 7.070973 4.494005 5.399121 24 C 2.543285 6.134697 6.683567 4.928244 5.885723 25 C 3.989035 7.159474 7.746111 6.384389 7.345325 26 C 4.700848 8.043522 9.080930 7.345649 8.292878 27 C 6.077104 9.128217 10.132414 8.680923 9.635012 28 C 6.764074 9.419000 10.026165 9.153872 10.116781 29 C 6.302150 8.688232 8.843683 8.413757 9.367727 30 C 4.985759 7.541197 7.623090 7.028312 7.981114 31 C 8.197644 10.681109 11.290908 10.584885 11.548035 32 H 7.360799 6.717668 5.275518 4.631332 3.697185 33 H 7.418282 7.314781 2.687966 4.966173 4.656111 34 H 2.936118 2.588814 4.474386 2.435610 2.755841 35 H 6.185900 2.680741 4.498896 6.012697 6.307545 36 H 3.745444 5.610562 3.080394 3.329105 4.065247 37 H 2.444490 6.546523 8.100847 5.261270 6.108591 38 H 4.422122 8.059027 9.409090 7.195786 8.110519 39 H 6.774932 9.894801 11.146108 9.473111 10.414461 40 H 7.129965 9.164755 8.994824 9.036121 9.973196 41 H 4.922913 7.117963 6.701615 6.583940 7.509741 42 H 5.271669 6.514893 2.260439 3.356465 3.553951 43 H 4.716601 6.957899 3.798356 2.586868 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614692 6.142383 0.000000 10 N 15.681860 14.229940 13.668326 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414431 12 C 1.322135 2.198687 1.341038 7.191102 14.596194 13 C 3.609407 2.432117 1.454894 4.900126 12.347570 14 C 4.488321 2.865570 2.438041 3.775604 11.377516 15 C 4.917389 3.695341 3.265283 3.602122 10.981501 16 C 5.557677 4.185535 4.194384 4.011350 11.117140 17 C 6.127743 5.116487 5.115262 4.810172 11.356305 18 C 6.369731 5.772503 5.471319 5.080391 11.223537 19 C 5.583397 5.244807 4.673850 5.042162 11.453329 20 C 4.690083 4.166719 3.464497 4.533720 11.497214 21 C 5.776261 4.323717 3.754438 2.409988 9.955404 22 C 7.085750 5.389727 5.042054 1.300424 8.874952 23 C 9.194679 7.251691 7.177712 2.308152 7.766230 24 C 9.302227 7.562096 7.249999 1.377838 6.863455 25 C 10.629270 8.974492 8.577369 2.459842 5.388396 26 C 11.808563 10.035741 9.744034 3.742487 4.831460 27 C 13.042869 11.337614 10.979410 4.880764 3.508985 28 C 13.214213 11.682644 11.180507 5.072720 2.596002 29 C 12.182205 10.795958 10.189923 4.225590 3.509295 30 C 10.854241 9.421496 8.848580 2.839419 4.832774 31 C 14.575609 13.091301 12.553173 6.477196 1.158007 32 H 2.151684 2.100877 3.128955 8.566363 16.170884 33 H 2.152953 3.226296 2.128883 7.333708 14.511345 34 H 5.897100 4.202785 4.476226 4.100110 11.196714 35 H 7.409090 6.856477 6.551592 5.490657 10.939625 36 H 6.017324 4.869776 4.028283 2.569645 9.721758 37 H 10.054442 8.029102 8.069650 3.351580 7.731195 38 H 11.850263 9.949171 9.792962 4.098176 5.634813 39 H 13.955198 12.178197 11.885013 5.846535 3.488493 40 H 12.501461 11.272617 10.566455 4.859359 3.489096 41 H 10.075235 8.793127 8.119332 2.464868 5.650917 42 H 3.931895 3.305288 2.070069 4.944821 12.131392 43 H 4.146459 2.795831 2.086341 5.124144 12.451005 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633010 4.123484 2.682265 1.560293 0.000000 16 C 5.030236 5.058323 3.891179 2.586488 1.481837 17 C 5.725674 5.740978 4.981283 3.820165 2.454485 18 C 6.271923 5.857488 5.295032 4.365229 2.817961 19 C 5.713424 4.910287 4.480468 3.866197 2.422313 20 C 4.787929 3.853594 3.152907 2.665626 1.472106 21 C 5.473348 4.790332 2.596709 1.470019 1.577045 22 C 6.611664 6.176021 3.880866 2.616200 2.672094 23 C 8.507387 8.406298 6.081962 4.784122 4.869900 24 C 8.798351 8.378462 6.035654 4.829425 4.724489 25 C 10.197682 9.648482 7.314650 6.184704 5.966081 26 C 11.283476 10.872628 8.496822 7.330639 7.183716 27 C 12.575691 12.064521 9.701500 8.582109 8.362367 28 C 12.883260 12.165425 9.875683 8.846307 8.508232 29 C 11.955076 11.094504 8.888465 7.933239 7.519077 30 C 10.589728 9.789803 7.559265 6.561994 6.185602 31 C 14.282474 13.504306 11.238023 10.244412 9.870464 32 H 1.080343 3.137248 4.463871 4.874699 5.396122 33 H 3.152568 1.080367 2.872637 4.071178 4.444129 34 H 5.140154 5.498986 4.171110 2.766752 2.224459 35 H 7.335193 6.905259 6.325662 5.357361 3.799883 36 H 5.941482 4.880472 2.758626 2.181823 2.210453 37 H 9.280174 9.329312 7.023675 5.723077 5.842969 38 H 11.212142 10.988980 8.597684 7.384317 7.353537 39 H 13.429304 13.006042 10.618768 9.477089 9.300809 40 H 12.384480 11.373770 9.273071 8.416215 7.922916 41 H 9.912762 8.976146 6.844122 5.936560 5.481738 42 H 4.144965 2.665424 1.087058 2.177444 2.910828 43 H 3.901384 3.166770 1.093344 2.117368 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734203 4.061909 3.636027 2.650332 22 C 3.089249 4.138360 4.658952 4.589428 3.875578 23 C 4.716437 5.575385 6.319404 6.622359 6.135455 24 C 4.823218 5.569134 6.005630 6.185519 5.771763 25 C 6.079778 6.650973 6.899464 7.103550 6.838595 26 C 7.148143 7.703271 8.065734 8.383487 8.141298 27 C 8.356123 8.808182 9.037580 9.355336 9.204771 28 C 8.637537 8.994275 8.997961 9.221554 9.153028 29 C 7.788330 8.122636 7.979103 8.084421 8.025658 30 C 6.477109 6.911307 6.863651 6.943120 6.785714 31 C 10.003766 10.288751 10.209184 10.437010 10.436830 32 H 5.549820 6.165054 6.837401 6.435400 5.622478 33 H 5.552829 6.155695 6.029562 4.912444 3.901326 34 H 1.082984 2.110058 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390090 4.380182 3.704267 2.727368 37 H 5.537898 6.339845 7.173460 7.582875 7.140240 38 H 7.195890 7.822279 8.368345 8.753532 8.450807 39 H 9.216419 9.667400 9.968952 10.346912 10.199009 40 H 8.287932 8.536702 8.212674 8.232589 8.247296 41 H 5.932935 6.345816 6.148234 6.087764 5.927014 42 H 4.315277 5.254619 5.273158 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889514 2.424046 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100114 4.722888 3.020650 2.507199 1.401372 27 C 7.285089 5.974883 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488823 5.518157 4.955101 3.765076 2.422232 30 C 5.126976 4.131837 3.774130 2.485890 1.400732 31 C 8.831635 7.726843 6.621230 5.705454 4.230389 32 H 6.299052 7.326562 9.052291 9.464427 10.893413 33 H 5.004858 6.456661 8.791254 8.601196 9.775389 34 H 2.959504 3.056483 4.259512 4.668573 6.013077 35 H 4.878541 5.282698 6.697709 6.297054 7.005668 36 H 1.085497 2.132422 4.487384 3.914012 4.948109 37 H 4.931589 3.482931 1.080121 2.212840 2.945396 38 H 6.296670 4.842529 2.719411 2.734980 2.162686 39 H 8.230254 6.869660 5.065785 4.654203 3.406304 40 H 6.950409 6.155815 5.898603 4.635086 3.406622 41 H 4.470063 3.733622 4.042129 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201096 7.347417 43 H 3.086803 4.116135 6.092355 6.138944 7.417126 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790834 2.407756 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916720 13.236435 13.617320 12.743331 11.368018 33 H 11.057333 12.179730 12.161533 11.017356 9.768121 34 H 6.935240 8.214536 8.668359 7.962397 6.634528 35 H 8.116980 8.972681 8.855227 7.858214 6.869962 36 H 6.270243 7.334705 7.315598 6.227789 4.936428 37 H 2.909424 4.244467 5.282998 5.313733 4.315800 38 H 1.084508 2.132988 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155566 1.084227 2.150309 41 H 3.394411 3.874164 3.393574 2.147391 1.083391 42 H 8.611548 9.726704 9.747618 8.659267 7.390394 43 H 8.515276 9.731418 9.979233 9.069501 7.753408 31 32 33 34 35 31 C 0.000000 32 H 15.030016 0.000000 33 H 13.451991 4.168721 0.000000 34 H 10.064629 5.530129 6.128888 0.000000 35 H 9.980241 7.868230 7.020513 4.186041 0.000000 36 H 8.634869 6.864893 4.859384 3.970495 5.126501 37 H 6.625222 9.746617 9.768513 4.953096 7.493755 38 H 4.586468 11.771440 11.271229 6.822176 8.481010 39 H 2.674092 14.050135 13.159957 8.994102 9.885200 40 H 2.674128 13.217747 11.199149 8.582328 8.028640 41 H 4.600056 10.739610 8.883767 6.241457 6.196324 42 H 11.056262 5.194191 2.568072 4.799455 6.245796 43 H 11.341565 4.809064 3.515605 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621980 2.243491 0.000000 39 H 8.335029 4.695115 2.459676 0.000000 40 H 6.548317 6.336492 4.959114 4.301788 0.000000 41 H 4.130452 4.790727 4.296397 4.958221 2.482533 42 H 2.486071 7.483299 8.843366 10.695935 8.924263 43 H 3.240738 6.969157 8.548120 10.602394 9.506731 41 42 43 41 H 0.000000 42 H 6.570568 0.000000 43 H 7.122690 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481774828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000017 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3294 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2213 210. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000209 -0.000000202 -0.000001221 2 9 0.000000308 0.000001608 0.000000146 3 9 0.000000352 0.000001460 0.000000847 4 8 0.000000017 0.000000950 -0.000000543 5 1 0.000000093 0.000001316 -0.000001225 6 7 0.000000223 0.000002770 -0.000000034 7 7 -0.000000014 0.000001962 -0.000000548 8 7 0.000000169 0.000001510 0.000000065 9 7 0.000000006 -0.000000841 -0.000000112 10 7 -0.000000091 -0.000003891 0.000000607 11 6 0.000000352 0.000002832 -0.000000277 12 6 -0.000000016 0.000001734 -0.000000155 13 6 -0.000000066 0.000000947 -0.000000316 14 6 -0.000000166 0.000000765 -0.000000322 15 6 0.000000071 0.000000826 0.000000055 16 6 0.000000005 0.000001160 -0.000000114 17 6 -0.000000047 0.000001291 0.000000289 18 6 0.000000229 0.000001144 0.000000884 19 6 0.000000127 0.000001537 0.000001251 20 6 -0.000000015 0.000001027 0.000001015 21 6 -0.000000060 0.000000219 0.000000195 22 6 -0.000000035 -0.000000286 -0.000000077 23 6 0.000000064 -0.000000735 -0.000001037 24 6 -0.000000161 -0.000000993 -0.000000396 25 6 -0.000000139 -0.000001651 -0.000000111 26 6 -0.000000073 -0.000001955 -0.000000630 27 6 -0.000000108 -0.000002491 -0.000000316 28 6 -0.000000152 -0.000002841 0.000000280 29 6 -0.000000149 -0.000002565 0.000000711 30 6 -0.000000114 -0.000001945 0.000000404 31 6 -0.000000328 -0.000003309 0.000000943 32 1 0.000000125 0.000002928 -0.000000859 33 1 0.000000165 0.000001973 0.000000659 34 1 0.000000009 0.000001082 -0.000000571 35 1 0.000000215 0.000001175 0.000001204 36 1 0.000000020 0.000000100 0.000000485 37 1 -0.000000197 -0.000001063 -0.000001334 38 1 -0.000000229 -0.000002058 -0.000001111 39 1 -0.000000271 -0.000002936 -0.000000568 40 1 -0.000000047 -0.000002510 0.000001251 41 1 0.000000014 -0.000001564 0.000000679 42 1 0.000000032 0.000000857 0.000000355 43 1 0.000000094 0.000000664 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003891 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 0.000000082 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 106 108 113 114 192 DE= -1.59D-11 DEPred=-5.00D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00033 0.00257 0.00301 0.00329 0.00708 Eigenvalues --- 0.01011 0.01376 0.01547 0.01613 0.01760 Eigenvalues --- 0.01817 0.01878 0.01941 0.01991 0.02061 Eigenvalues --- 0.02094 0.02125 0.02144 0.02153 0.02176 Eigenvalues --- 0.02195 0.02206 0.02240 0.02292 0.02356 Eigenvalues --- 0.02527 0.02547 0.02639 0.02806 0.02916 Eigenvalues --- 0.03071 0.03516 0.04218 0.05209 0.05646 Eigenvalues --- 0.05886 0.05918 0.06713 0.06844 0.07578 Eigenvalues --- 0.07842 0.08426 0.09164 0.10504 0.12163 Eigenvalues --- 0.12990 0.13905 0.14448 0.14828 0.15748 Eigenvalues --- 0.15957 0.15972 0.15999 0.16026 0.16044 Eigenvalues --- 0.16123 0.17429 0.18573 0.19876 0.20850 Eigenvalues --- 0.21952 0.22180 0.22635 0.22877 0.23206 Eigenvalues --- 0.23945 0.24205 0.24451 0.24822 0.24906 Eigenvalues --- 0.25924 0.26566 0.27016 0.27476 0.28760 Eigenvalues --- 0.29838 0.30586 0.31297 0.31990 0.32699 Eigenvalues --- 0.33127 0.34378 0.34502 0.34776 0.34941 Eigenvalues --- 0.35108 0.35300 0.35408 0.35455 0.35459 Eigenvalues --- 0.35501 0.35637 0.35801 0.35823 0.35949 Eigenvalues --- 0.36186 0.37948 0.40068 0.41492 0.42083 Eigenvalues --- 0.42518 0.45043 0.45766 0.45874 0.46038 Eigenvalues --- 0.47128 0.47490 0.47990 0.50221 0.50793 Eigenvalues --- 0.51333 0.51729 0.52220 0.53424 0.54106 Eigenvalues --- 0.55319 0.56341 0.58114 0.60033 0.64439 Eigenvalues --- 0.65434 0.79084 1.31310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.15381619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86546 0.13454 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 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000021 0.000004 NO Predicted change in Energy=-9.544734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636802 5.304923 7.292595 2 9 0 -1.112311 7.928994 3.839559 3 9 0 3.889932 9.619461 3.879534 4 8 0 3.111871 5.625456 4.902894 5 1 0 3.255955 5.387751 3.965292 6 7 0 5.261695 7.451486 0.951938 7 7 0 4.353236 6.048865 2.459985 8 7 0 4.952823 7.085653 3.083789 9 7 0 2.052628 7.543065 8.479017 10 7 0 -0.385657 9.409270 15.450051 11 6 0 4.561703 6.314289 1.182971 12 6 0 5.485938 7.911067 2.171175 13 6 0 4.938224 7.172762 4.535999 14 6 0 3.537392 6.927704 5.062589 15 6 0 2.418959 8.007003 4.925721 16 6 0 1.062352 7.513001 4.591920 17 6 0 0.117068 8.365612 4.152936 18 6 0 0.347544 9.796738 4.257143 19 6 0 1.635724 10.182281 4.203008 20 6 0 2.660516 9.346063 4.363879 21 6 0 3.072398 7.578967 6.295712 22 6 0 2.291717 6.919486 7.363183 23 6 0 1.000687 5.525892 8.868883 24 6 0 1.320323 6.766172 9.349995 25 6 0 0.952467 7.318228 10.667605 26 6 0 0.309074 6.531099 11.632134 27 6 0 -0.038430 7.064076 12.863068 28 6 0 0.260197 8.402481 13.146038 29 6 0 0.906564 9.198315 12.194161 30 6 0 1.248371 8.654673 10.964937 31 6 0 -0.097576 8.960146 14.422298 32 1 0 4.195814 5.665593 0.400372 33 1 0 6.012055 8.815966 2.438665 34 1 0 0.832070 6.462198 4.716967 35 1 0 -0.482266 10.433401 4.558835 36 1 0 3.700044 8.372154 6.689692 37 1 0 0.432993 4.739039 9.343485 38 1 0 0.080708 5.490801 11.427710 39 1 0 -0.535772 6.451529 13.606463 40 1 0 1.135760 10.233635 12.420281 41 1 0 1.748501 9.261509 10.219715 42 1 0 5.324484 8.148056 4.821130 43 1 0 5.582421 6.391138 4.947676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826524 4.927544 4.195798 0.000000 5 H 3.701279 5.055242 4.279796 0.977938 0.000000 6 N 7.612589 7.013867 3.892644 4.854502 4.166809 7 N 5.593441 5.942248 3.870262 2.772736 1.976624 8 N 5.646330 6.169949 2.860618 2.971603 2.557202 9 N 2.567059 5.629418 5.370507 4.193790 5.144618 10 N 9.353079 11.727010 12.337005 11.738503 12.701718 11 C 6.848458 6.469867 4.318205 4.051461 3.210103 12 C 6.916413 6.805932 2.895572 4.280479 3.815600 13 C 4.689033 6.137254 2.741569 2.421638 2.518333 14 C 3.349416 4.911020 2.961327 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480407 2.912640 16 C 3.535427 2.338431 3.597204 2.803579 3.117891 17 C 4.640568 1.341720 3.985146 4.127922 4.330759 18 C 5.572482 2.407077 3.566865 5.045601 5.289914 19 C 5.773575 3.572267 2.345816 4.840816 5.066475 20 C 5.094721 4.064138 1.349371 3.786446 4.022643 21 C 2.868098 4.864874 3.266481 2.399522 3.204057 22 C 1.743763 5.002243 4.688279 2.898307 3.849887 23 C 1.714104 5.961020 7.070972 4.494005 5.399123 24 C 2.543286 6.134718 6.683568 4.928243 5.885724 25 C 3.989036 7.159508 7.746114 6.384387 7.345325 26 C 4.700848 8.043548 9.080932 7.345647 8.292878 27 C 6.077104 9.128253 10.132418 8.680921 9.635012 28 C 6.764075 9.419051 10.026171 9.153870 10.116782 29 C 6.302150 8.688291 8.843690 8.413755 9.367728 30 C 4.985760 7.541249 7.623096 7.028311 7.981115 31 C 8.197645 10.681166 11.290915 10.584883 11.548037 32 H 7.360799 6.717677 5.275529 4.631333 3.697186 33 H 7.418282 7.314767 2.687958 4.966170 4.656108 34 H 2.936109 2.588813 4.474386 2.435611 2.755843 35 H 6.185886 2.680740 4.498895 6.012698 6.307549 36 H 3.745446 5.610562 3.080393 3.329105 4.065247 37 H 2.444490 6.546525 8.100846 5.261271 6.108593 38 H 4.422121 8.059039 9.409090 7.195784 8.110518 39 H 6.774932 9.894832 11.146111 9.473110 10.414461 40 H 7.129966 9.164823 8.994833 9.036119 9.973197 41 H 4.922914 7.118021 6.701622 6.583938 7.509742 42 H 5.271674 6.514891 2.260437 3.356464 3.553949 43 H 4.716611 6.957899 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614694 6.142381 0.000000 10 N 15.681862 14.229941 13.668321 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414436 12 C 1.322135 2.198687 1.341038 7.191099 14.596190 13 C 3.609407 2.432116 1.454894 4.900120 12.347558 14 C 4.488321 2.865573 2.438041 3.775602 11.377515 15 C 4.917388 3.695347 3.265283 3.602131 10.981518 16 C 5.557674 4.185541 4.194383 4.011367 11.117174 17 C 6.127741 5.116495 5.115261 4.810192 11.356353 18 C 6.369731 5.772512 5.471320 5.080410 11.223586 19 C 5.583401 5.244819 4.673853 5.042174 11.453362 20 C 4.690086 4.166729 3.464500 4.533727 11.497233 21 C 5.776262 4.323721 3.754439 2.409987 9.955404 22 C 7.085750 5.389729 5.042054 1.300423 8.874953 23 C 9.194679 7.251693 7.177712 2.308152 7.766231 24 C 9.302227 7.562098 7.249998 1.377838 6.863455 25 C 10.629271 8.974493 8.577366 2.459843 5.388397 26 C 11.808563 10.035741 9.744031 3.742487 4.831460 27 C 13.042869 11.337615 10.979407 4.880764 3.508986 28 C 13.214214 11.682645 11.180503 5.072721 2.596002 29 C 12.182207 10.795960 10.189918 4.225590 3.509296 30 C 10.854242 9.421498 8.848575 2.839419 4.832775 31 C 14.575611 13.091302 12.553168 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170894 33 H 2.152953 3.226296 2.128883 7.333702 14.511336 34 H 5.897094 4.202788 4.476224 4.100129 11.196748 35 H 7.409090 6.856486 6.551593 5.490679 10.939688 36 H 6.017326 4.869779 4.028285 2.569640 9.721751 37 H 10.054442 8.029104 8.069651 3.351580 7.731195 38 H 11.850262 9.949171 9.792961 4.098176 5.634813 39 H 13.955198 12.178198 11.885010 5.846535 3.488493 40 H 12.501464 11.272619 10.566449 4.859360 3.489096 41 H 10.075237 8.793129 8.119327 2.464867 5.650918 42 H 3.931895 3.305288 2.070069 4.944815 12.131378 43 H 4.146459 2.795827 2.086341 5.124133 12.450982 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633014 4.123480 2.682264 1.560292 0.000000 16 C 5.030239 5.058317 3.891179 2.586488 1.481837 17 C 5.725679 5.740971 4.981282 3.820165 2.454485 18 C 6.271932 5.857483 5.295031 4.365229 2.817961 19 C 5.713435 4.910285 4.480468 3.866198 2.422313 20 C 4.787938 3.853593 3.152907 2.665627 1.472106 21 C 5.473351 4.790331 2.596709 1.470019 1.577046 22 C 6.611665 6.176020 3.880865 2.616200 2.672097 23 C 8.507388 8.406297 6.081962 4.784122 4.869901 24 C 8.798354 8.378459 6.035650 4.829424 4.724496 25 C 10.197685 9.648478 7.314643 6.184703 5.966091 26 C 11.283478 10.872625 8.496816 7.330638 7.183723 27 C 12.575694 12.064518 9.701493 8.582107 8.362376 28 C 12.883264 12.165421 9.875673 8.846306 8.508247 29 C 11.955081 11.094499 8.888452 7.933237 7.519094 30 C 10.589732 9.789799 7.559253 6.561993 6.185618 31 C 14.282479 13.504303 11.238012 10.244411 9.870481 32 H 1.080344 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872637 4.071175 4.444121 34 H 5.140153 5.498979 4.171110 2.766753 2.224459 35 H 7.335200 6.905255 6.325662 5.357362 3.799884 36 H 5.941485 4.880473 2.758627 2.181824 2.210454 37 H 9.280176 9.329311 7.023676 5.723078 5.842969 38 H 11.212142 10.988977 8.597681 7.384316 7.353540 39 H 13.429305 13.006039 10.618763 9.477088 9.300818 40 H 12.384487 11.373765 9.273057 8.416213 7.922936 41 H 9.912767 8.976141 6.844108 5.936558 5.481757 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636026 2.650331 22 C 3.089254 4.138365 4.658956 4.589429 3.875579 23 C 4.716441 5.575388 6.319404 6.622357 6.135454 24 C 4.823233 5.569152 6.005644 6.185527 5.771768 25 C 6.079799 6.651001 6.899490 7.103566 6.838604 26 C 7.148158 7.703292 8.065753 8.383498 8.141304 27 C 8.356143 8.808210 9.037607 9.355352 9.204780 28 C 8.637567 8.994316 8.998001 9.221580 9.153043 29 C 7.788364 8.122684 7.979151 8.084453 8.025676 30 C 6.477141 6.911350 6.863694 6.943148 6.785730 31 C 10.003798 10.288796 10.209230 10.437041 10.436847 32 H 5.549826 6.165064 6.837414 6.435415 5.622490 33 H 5.552818 6.155682 6.029549 4.912433 3.901316 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727366 37 H 5.537899 6.339845 7.173457 7.582872 7.140238 38 H 7.195897 7.822288 8.368352 8.753535 8.450808 39 H 9.216436 9.667423 9.968974 10.346925 10.199016 40 H 8.287972 8.536758 8.212733 8.232629 8.247319 41 H 5.932971 6.345865 6.148285 6.087799 5.927034 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865171 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020650 2.507198 1.401372 27 C 7.285089 5.974883 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488823 5.518158 4.955101 3.765076 2.422232 30 C 5.126975 4.131837 3.774130 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299055 7.326565 9.052294 9.464432 10.893419 33 H 5.004854 6.456657 8.791251 8.601191 9.775383 34 H 2.959507 3.056491 4.259519 4.668590 6.013100 35 H 4.878542 5.282703 6.697710 6.297072 7.005701 36 H 1.085497 2.132420 4.487383 3.914008 4.948104 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296669 4.842529 2.719409 2.734980 2.162686 39 H 8.230254 6.869660 5.065784 4.654203 3.406304 40 H 6.950408 6.155816 5.898603 4.635086 3.406622 41 H 4.470061 3.733622 4.042129 2.677024 2.147235 42 H 2.751390 4.143560 6.477289 6.201091 7.347409 43 H 3.086803 4.116133 6.092356 6.138936 7.417112 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916724 13.236440 13.617329 12.743341 11.368027 33 H 11.057327 12.179723 12.161525 11.017346 9.768112 34 H 6.935258 8.214559 8.668389 7.962431 6.634559 35 H 8.117004 8.972716 8.855278 7.858275 6.870016 36 H 6.270239 7.334700 7.315591 6.227780 4.936419 37 H 2.909423 4.244466 5.282998 5.313733 4.315800 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611543 9.726697 9.747607 8.659252 7.390381 43 H 8.515266 9.731405 9.979214 9.069477 7.753387 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064662 5.530131 6.128878 0.000000 35 H 9.980299 7.868242 7.020500 4.186041 0.000000 36 H 8.634862 6.864897 4.859382 3.970498 5.126500 37 H 6.625223 9.746620 9.768511 4.953101 7.493753 38 H 4.586469 11.771441 11.271225 6.822186 8.481019 39 H 2.674091 14.050140 13.159951 8.994122 9.885228 40 H 2.674128 13.217759 11.199138 8.582367 8.028715 41 H 4.600057 10.739620 8.883756 6.241492 6.196387 42 H 11.056249 5.194191 2.568072 4.799454 6.245795 43 H 11.341544 4.809061 3.515609 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621978 2.243489 0.000000 39 H 8.335026 4.695115 2.459677 0.000000 40 H 6.548306 6.336493 4.959114 4.301788 0.000000 41 H 4.130439 4.790727 4.296396 4.958221 2.482534 42 H 2.486072 7.483300 8.843364 10.695928 8.924245 43 H 3.240738 6.969159 8.548116 10.602383 9.506703 41 42 43 41 H 0.000000 42 H 6.570552 0.000000 43 H 7.122665 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474443821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000016 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2185 183. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000099 -0.000000225 -0.000001034 2 9 0.000000131 0.000001576 0.000000088 3 9 0.000000077 0.000001273 0.000001007 4 8 -0.000000019 0.000000840 -0.000000899 5 1 -0.000000022 0.000001340 -0.000000955 6 7 0.000000152 0.000002658 0.000000041 7 7 0.000000023 0.000001980 -0.000000674 8 7 0.000000179 0.000001655 -0.000000171 9 7 -0.000000202 -0.000000636 0.000000081 10 7 -0.000000243 -0.000003776 0.000000802 11 6 0.000000080 0.000002566 -0.000000525 12 6 0.000000179 0.000002031 0.000000242 13 6 0.000000081 0.000000992 -0.000000113 14 6 0.000000046 0.000000735 -0.000000313 15 6 0.000000173 0.000001040 0.000000246 16 6 0.000000082 0.000001052 -0.000000075 17 6 -0.000000065 0.000001294 0.000000273 18 6 0.000000292 0.000001455 0.000000932 19 6 0.000000316 0.000001026 0.000001244 20 6 0.000000066 0.000001386 0.000000716 21 6 0.000000053 0.000000297 -0.000000016 22 6 -0.000000010 -0.000000283 -0.000000343 23 6 -0.000000104 -0.000000812 -0.000000971 24 6 -0.000000092 -0.000001151 -0.000000399 25 6 -0.000000092 -0.000001676 -0.000000214 26 6 -0.000000154 -0.000002118 -0.000000527 27 6 -0.000000187 -0.000002613 -0.000000274 28 6 -0.000000170 -0.000002727 0.000000394 29 6 -0.000000151 -0.000002425 0.000000730 30 6 -0.000000092 -0.000001850 0.000000485 31 6 -0.000000075 -0.000003530 0.000000386 32 1 0.000000083 0.000002948 -0.000000822 33 1 0.000000198 0.000001871 0.000000672 34 1 0.000000003 0.000001011 -0.000000555 35 1 0.000000126 0.000001196 0.000001282 36 1 0.000000044 0.000000042 0.000000415 37 1 -0.000000161 -0.000001037 -0.000001381 38 1 -0.000000180 -0.000002005 -0.000001007 39 1 -0.000000219 -0.000002991 -0.000000606 40 1 -0.000000089 -0.000002507 0.000001170 41 1 -0.000000040 -0.000001508 0.000000751 42 1 0.000000085 0.000000843 0.000000356 43 1 -0.000000001 0.000000763 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003776 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000069 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 106 108 113 114 193 DE= -1.68D-11 DEPred=-9.54D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00030 0.00120 0.00262 0.00301 0.00698 Eigenvalues --- 0.01036 0.01343 0.01531 0.01607 0.01728 Eigenvalues --- 0.01814 0.01864 0.01944 0.01986 0.02060 Eigenvalues --- 0.02092 0.02122 0.02143 0.02152 0.02175 Eigenvalues --- 0.02194 0.02206 0.02238 0.02292 0.02358 Eigenvalues --- 0.02522 0.02546 0.02630 0.02794 0.02931 Eigenvalues --- 0.03008 0.03480 0.04166 0.05232 0.05660 Eigenvalues --- 0.05904 0.05914 0.06719 0.06844 0.07577 Eigenvalues --- 0.07833 0.08477 0.09171 0.10472 0.12131 Eigenvalues --- 0.12956 0.13713 0.14442 0.14760 0.15741 Eigenvalues --- 0.15957 0.15971 0.16001 0.16027 0.16053 Eigenvalues --- 0.16114 0.17427 0.18575 0.19877 0.20840 Eigenvalues --- 0.21954 0.22242 0.22573 0.23036 0.23128 Eigenvalues --- 0.23949 0.24176 0.24411 0.24811 0.24898 Eigenvalues --- 0.25931 0.26405 0.26982 0.27526 0.28791 Eigenvalues --- 0.29841 0.30509 0.31214 0.31997 0.32765 Eigenvalues --- 0.33117 0.34342 0.34536 0.34783 0.34929 Eigenvalues --- 0.35097 0.35296 0.35407 0.35446 0.35462 Eigenvalues --- 0.35502 0.35648 0.35818 0.35833 0.35948 Eigenvalues --- 0.36187 0.37986 0.39825 0.41695 0.42035 Eigenvalues --- 0.42508 0.44781 0.45637 0.45949 0.46083 Eigenvalues --- 0.47056 0.47542 0.47975 0.50299 0.50865 Eigenvalues --- 0.51191 0.51887 0.52205 0.53499 0.54105 Eigenvalues --- 0.55176 0.56418 0.58123 0.60107 0.64378 Eigenvalues --- 0.65901 0.81717 1.31592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.30234251D-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: 0.31633 0.68367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 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-0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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 0.000019 0.000004 NO Predicted change in Energy=-2.542880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636830 5.304909 7.292604 2 9 0 -1.112310 7.929008 3.839594 3 9 0 3.889939 9.619457 3.879537 4 8 0 3.111873 5.625452 4.902890 5 1 0 3.255947 5.387751 3.965285 6 7 0 5.261678 7.451492 0.951928 7 7 0 4.353217 6.048871 2.459974 8 7 0 4.952818 7.085650 3.083779 9 7 0 2.052637 7.543060 8.479017 10 7 0 -0.385697 9.409287 15.450027 11 6 0 4.561678 6.314300 1.182959 12 6 0 5.485934 7.911065 2.171166 13 6 0 4.938228 7.172753 4.535990 14 6 0 3.537399 6.927699 5.062587 15 6 0 2.418968 8.007001 4.925730 16 6 0 1.062358 7.513004 4.591937 17 6 0 0.117073 8.365620 4.152962 18 6 0 0.347555 9.796745 4.257172 19 6 0 1.635736 10.182283 4.203029 20 6 0 2.660526 9.346062 4.363890 21 6 0 3.072414 7.578958 6.295715 22 6 0 2.291734 6.919477 7.363186 23 6 0 1.000710 5.525881 8.868890 24 6 0 1.320335 6.766165 9.349997 25 6 0 0.952470 7.318226 10.667602 26 6 0 0.309081 6.531096 11.632134 27 6 0 -0.038433 7.064078 12.863063 28 6 0 0.260178 8.402488 13.146025 29 6 0 0.906541 9.198323 12.194145 30 6 0 1.248359 8.654676 10.964926 31 6 0 -0.097606 8.960159 14.422279 32 1 0 4.195777 5.665611 0.400360 33 1 0 6.012062 8.815957 2.438657 34 1 0 0.832072 6.462202 4.716983 35 1 0 -0.482251 10.433410 4.558872 36 1 0 3.700064 8.372142 6.689694 37 1 0 0.433020 4.739027 9.343494 38 1 0 0.080728 5.490795 11.427716 39 1 0 -0.535772 6.451531 13.606460 40 1 0 1.135725 10.233647 12.420260 41 1 0 1.748486 9.261512 10.219702 42 1 0 5.324494 8.148044 4.821122 43 1 0 5.582425 6.391125 4.947659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134876 0.000000 3 F 5.944817 5.280314 0.000000 4 O 2.826523 4.927544 4.195798 0.000000 5 H 3.701278 5.055240 4.279793 0.977938 0.000000 6 N 7.612590 7.013870 3.892639 4.854502 4.166810 7 N 5.593439 5.942243 3.870255 2.772735 1.976624 8 N 5.646329 6.169951 2.860615 2.971603 2.557203 9 N 2.567059 5.629396 5.370505 4.193792 5.144618 10 N 9.353079 11.726950 12.336997 11.738506 12.701718 11 C 6.848458 6.469863 4.318197 4.051460 3.210103 12 C 6.916414 6.805938 2.895572 4.280480 3.815601 13 C 4.689029 6.137256 2.741570 2.421638 2.518334 14 C 3.349415 4.911021 2.961327 1.379283 1.911733 15 C 3.676294 3.695362 2.420390 2.480407 2.912638 16 C 3.535436 2.338431 3.597204 2.803580 3.117888 17 C 4.640578 1.341720 3.985146 4.127922 4.330757 18 C 5.572492 2.407077 3.566865 5.045601 5.289912 19 C 5.773583 3.572267 2.345816 4.840816 5.066473 20 C 5.094726 4.064138 1.349370 3.786446 4.022640 21 C 2.868098 4.864873 3.266482 2.399522 3.204057 22 C 1.743763 5.002237 4.688280 2.898308 3.849887 23 C 1.714104 5.961015 7.070973 4.494005 5.399122 24 C 2.543286 6.134697 6.683567 4.928244 5.885723 25 C 3.989036 7.159475 7.746110 6.384388 7.345325 26 C 4.700848 8.043519 9.080929 7.345649 8.292879 27 C 6.077104 9.128215 10.132414 8.680923 9.635013 28 C 6.764074 9.419001 10.026165 9.153872 10.116782 29 C 6.302150 8.688237 8.843683 8.413757 9.367727 30 C 4.985759 7.541201 7.623089 7.028312 7.981115 31 C 8.197645 10.681111 11.290908 10.584885 11.548036 32 H 7.360798 6.717670 5.275520 4.631332 3.697185 33 H 7.418283 7.314778 2.687964 4.966172 4.656110 34 H 2.936117 2.588814 4.474386 2.435611 2.755842 35 H 6.185897 2.680740 4.498896 6.012698 6.307546 36 H 3.745444 5.610561 3.080395 3.329106 4.065247 37 H 2.444490 6.546522 8.100847 5.261271 6.108592 38 H 4.422121 8.059021 9.409089 7.195786 8.110519 39 H 6.774933 9.894797 11.146107 9.473112 10.414462 40 H 7.129966 9.164762 8.994825 9.036120 9.973196 41 H 4.922913 7.117971 6.701615 6.583939 7.509740 42 H 5.271670 6.514893 2.260440 3.356464 3.553950 43 H 4.716603 6.957899 3.798357 2.586868 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614692 6.142383 0.000000 10 N 15.681859 14.229940 13.668326 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414432 12 C 1.322135 2.198687 1.341038 7.191101 14.596194 13 C 3.609407 2.432117 1.454894 4.900125 12.347570 14 C 4.488321 2.865570 2.438041 3.775603 11.377516 15 C 4.917387 3.695341 3.265282 3.602123 10.981502 16 C 5.557675 4.185536 4.194384 4.011352 11.117143 17 C 6.127742 5.116489 5.115262 4.810173 11.356306 18 C 6.369730 5.772505 5.471320 5.080391 11.223537 19 C 5.583399 5.244811 4.673852 5.042160 11.453327 20 C 4.690083 4.166722 3.464499 4.533720 11.497213 21 C 5.776261 4.323718 3.754439 2.409987 9.955404 22 C 7.085750 5.389727 5.042054 1.300423 8.874953 23 C 9.194679 7.251691 7.177712 2.308152 7.766231 24 C 9.302227 7.562096 7.249999 1.377838 6.863455 25 C 10.629270 8.974492 8.577369 2.459842 5.388397 26 C 11.808563 10.035741 9.744034 3.742487 4.831460 27 C 13.042868 11.337614 10.979410 4.880764 3.508986 28 C 13.214213 11.682644 11.180507 5.072720 2.596002 29 C 12.182204 10.795958 10.189923 4.225590 3.509295 30 C 10.854240 9.421496 8.848579 2.839419 4.832774 31 C 14.575609 13.091301 12.553173 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170885 33 H 2.152953 3.226296 2.128883 7.333707 14.511344 34 H 5.897097 4.202784 4.476226 4.100114 11.196719 35 H 7.409089 6.856479 6.551593 5.490657 10.939626 36 H 6.017325 4.869777 4.028285 2.569644 9.721757 37 H 10.054442 8.029103 8.069650 3.351580 7.731195 38 H 11.850263 9.949172 9.792963 4.098176 5.634813 39 H 13.955198 12.178198 11.885014 5.846535 3.488493 40 H 12.501461 11.272617 10.566454 4.859360 3.489096 41 H 10.075234 8.793127 8.119330 2.464867 5.650918 42 H 3.931895 3.305288 2.070069 4.944820 12.131391 43 H 4.146460 2.795830 2.086341 5.124143 12.451004 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622722 1.516470 0.000000 15 C 4.633009 4.123482 2.682264 1.560292 0.000000 16 C 5.030235 5.058321 3.891179 2.586488 1.481837 17 C 5.725675 5.740976 4.981283 3.820165 2.454485 18 C 6.271925 5.857487 5.295032 4.365229 2.817961 19 C 5.713428 4.910288 4.480469 3.866198 2.422313 20 C 4.787931 3.853594 3.152907 2.665627 1.472106 21 C 5.473348 4.790332 2.596710 1.470019 1.577046 22 C 6.611663 6.176021 3.880866 2.616200 2.672095 23 C 8.507387 8.406298 6.081962 4.784122 4.869900 24 C 8.798351 8.378461 6.035654 4.829425 4.724490 25 C 10.197682 9.648481 7.314650 6.184704 5.966082 26 C 11.283476 10.872628 8.496822 7.330639 7.183716 27 C 12.575691 12.064521 9.701501 8.582109 8.362367 28 C 12.883260 12.165425 9.875683 8.846307 8.508234 29 C 11.955076 11.094503 8.888463 7.933238 7.519079 30 C 10.589727 9.789802 7.559263 6.561994 6.185605 31 C 14.282475 13.504306 11.238023 10.244413 9.870466 32 H 1.080344 3.137247 4.463871 4.874699 5.396122 33 H 3.152567 1.080367 2.872637 4.071178 4.444127 34 H 5.140152 5.498984 4.171110 2.766753 2.224459 35 H 7.335194 6.905258 6.325662 5.357362 3.799883 36 H 5.941483 4.880473 2.758628 2.181824 2.210454 37 H 9.280174 9.329312 7.023676 5.723078 5.842970 38 H 11.212142 10.988980 8.597685 7.384317 7.353536 39 H 13.429304 13.006042 10.618770 9.477089 9.300809 40 H 12.384480 11.373769 9.273069 8.416215 7.922919 41 H 9.912761 8.976144 6.844119 5.936559 5.481742 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901384 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061908 3.636026 2.650332 22 C 3.089250 4.138360 4.658951 4.589427 3.875577 23 C 4.716438 5.575384 6.319401 6.622356 6.135454 24 C 4.823220 5.569135 6.005629 6.185517 5.771762 25 C 6.079780 6.650974 6.899463 7.103548 6.838594 26 C 7.148143 7.703269 8.065730 8.383483 8.141296 27 C 8.356123 8.808180 9.037577 9.355332 9.204769 28 C 8.637540 8.994277 8.997960 9.221552 9.153027 29 C 7.788334 8.122640 7.979105 8.084420 8.025658 30 C 6.477114 6.911310 6.863653 6.943119 6.785714 31 C 10.003769 10.288752 10.209184 10.437008 10.436829 32 H 5.549820 6.165055 6.837403 6.435404 5.622480 33 H 5.552826 6.155692 6.029559 4.912442 3.901324 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380180 3.704264 2.727366 37 H 5.537898 6.339844 7.173458 7.582873 7.140239 38 H 7.195888 7.822275 8.368339 8.753526 8.450804 39 H 9.216418 9.667397 9.968947 10.346907 10.199006 40 H 8.287938 8.536708 8.212679 8.232590 8.247297 41 H 5.932941 6.345822 6.148239 6.087766 5.927015 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100114 4.722887 3.020650 2.507198 1.401372 27 C 7.285089 5.974883 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207413 4.267472 2.792396 29 C 6.488823 5.518157 4.955101 3.765076 2.422232 30 C 5.126975 4.131837 3.774130 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299052 7.326562 9.052291 9.464427 10.893413 33 H 5.004857 6.456660 8.791254 8.601195 9.775388 34 H 2.959505 3.056486 4.259514 4.668576 6.013081 35 H 4.878541 5.282698 6.697707 6.297053 7.005668 36 H 1.085497 2.132421 4.487383 3.914011 4.948108 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296669 4.842529 2.719410 2.734980 2.162686 39 H 8.230254 6.869660 5.065785 4.654203 3.406304 40 H 6.950408 6.155816 5.898603 4.635086 3.406622 41 H 4.470061 3.733622 4.042129 2.677024 2.147235 42 H 2.751391 4.143561 6.477289 6.201095 7.347416 43 H 3.086803 4.116135 6.092356 6.138944 7.417125 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916720 13.236435 13.617321 12.743332 11.368019 33 H 11.057332 12.179729 12.161532 11.017354 9.768119 34 H 6.935241 8.214538 8.668363 7.962403 6.634533 35 H 8.116976 8.972678 8.855227 7.858218 6.869967 36 H 6.270241 7.334703 7.315596 6.227787 4.936425 37 H 2.909424 4.244466 5.282998 5.313733 4.315800 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611549 9.726705 9.747618 8.659265 7.390392 43 H 8.515277 9.731419 9.979233 9.069498 7.753405 31 32 33 34 35 31 C 0.000000 32 H 15.030017 0.000000 33 H 13.451990 4.168720 0.000000 34 H 10.064634 5.530127 6.128885 0.000000 35 H 9.980242 7.868232 7.020510 4.186041 0.000000 36 H 8.634867 6.864894 4.859385 3.970496 5.126499 37 H 6.625222 9.746618 9.768513 4.953098 7.493753 38 H 4.586469 11.771439 11.271229 6.822176 8.481003 39 H 2.674091 14.050135 13.159957 8.994104 9.885195 40 H 2.674128 13.217748 11.199147 8.582335 8.028647 41 H 4.600057 10.739610 8.883764 6.241464 6.196332 42 H 11.056262 5.194190 2.568072 4.799455 6.245795 43 H 11.341565 4.809064 3.515607 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621979 2.243490 0.000000 39 H 8.335029 4.695115 2.459677 0.000000 40 H 6.548314 6.336492 4.959114 4.301788 0.000000 41 H 4.130447 4.790727 4.296397 4.958221 2.482534 42 H 2.486072 7.483299 8.843367 10.695936 8.924260 43 H 3.240739 6.969158 8.548122 10.602396 9.506727 41 42 43 41 H 0.000000 42 H 6.570564 0.000000 43 H 7.122685 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2481379809 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000017 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2488 1730. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000136 -0.000001110 2 9 0.000000087 0.000001519 0.000000029 3 9 0.000000134 0.000001351 0.000001022 4 8 0.000000002 0.000000901 -0.000000881 5 1 0.000000022 0.000001309 -0.000000948 6 7 0.000000244 0.000002679 -0.000000035 7 7 0.000000110 0.000001941 -0.000000654 8 7 0.000000061 0.000001696 -0.000000172 9 7 0.000000017 -0.000000767 -0.000000045 10 7 -0.000000121 -0.000003866 0.000000774 11 6 0.000000181 0.000002525 -0.000000411 12 6 0.000000051 0.000002017 0.000000195 13 6 0.000000008 0.000000975 -0.000000126 14 6 -0.000000041 0.000000749 -0.000000231 15 6 0.000000063 0.000000956 0.000000220 16 6 0.000000053 0.000001180 -0.000000060 17 6 0.000000168 0.000001302 0.000000327 18 6 0.000000118 0.000001279 0.000000923 19 6 0.000000223 0.000001333 0.000001158 20 6 0.000000181 0.000001074 0.000000865 21 6 -0.000000002 0.000000256 -0.000000000 22 6 -0.000000018 -0.000000200 -0.000000305 23 6 -0.000000145 -0.000000815 -0.000000994 24 6 -0.000000119 -0.000001097 -0.000000341 25 6 -0.000000134 -0.000001664 -0.000000161 26 6 -0.000000176 -0.000002092 -0.000000618 27 6 -0.000000220 -0.000002688 -0.000000280 28 6 -0.000000108 -0.000002859 0.000000249 29 6 -0.000000020 -0.000002359 0.000000667 30 6 -0.000000084 -0.000001898 0.000000445 31 6 -0.000000246 -0.000003315 0.000000710 32 1 0.000000140 0.000002923 -0.000000828 33 1 0.000000147 0.000001917 0.000000681 34 1 0.000000022 0.000001084 -0.000000570 35 1 0.000000183 0.000001199 0.000001226 36 1 0.000000015 0.000000029 0.000000412 37 1 -0.000000197 -0.000001060 -0.000001370 38 1 -0.000000238 -0.000001991 -0.000001039 39 1 -0.000000254 -0.000002976 -0.000000596 40 1 -0.000000033 -0.000002511 0.000001217 41 1 -0.000000020 -0.000001519 0.000000758 42 1 0.000000075 0.000000852 0.000000353 43 1 0.000000020 0.000000768 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003866 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000072 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 106 108 113 114 194 DE= 2.05D-11 DEPred=-2.54D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00034 0.00258 0.00309 0.00428 0.00724 Eigenvalues --- 0.01018 0.01367 0.01549 0.01614 0.01780 Eigenvalues --- 0.01819 0.01888 0.01943 0.02002 0.02060 Eigenvalues --- 0.02095 0.02125 0.02144 0.02155 0.02176 Eigenvalues --- 0.02195 0.02206 0.02241 0.02293 0.02351 Eigenvalues --- 0.02540 0.02549 0.02647 0.02840 0.02888 Eigenvalues --- 0.03111 0.03536 0.04235 0.05145 0.05651 Eigenvalues --- 0.05892 0.05946 0.06718 0.06860 0.07579 Eigenvalues --- 0.07850 0.08454 0.09145 0.10471 0.12134 Eigenvalues --- 0.12999 0.13824 0.14409 0.14825 0.15772 Eigenvalues --- 0.15955 0.15968 0.16002 0.16024 0.16049 Eigenvalues --- 0.16128 0.17432 0.18568 0.19897 0.20856 Eigenvalues --- 0.21940 0.22211 0.22640 0.22850 0.23206 Eigenvalues --- 0.23931 0.24228 0.24461 0.24824 0.24923 Eigenvalues --- 0.25919 0.26647 0.27078 0.27482 0.28783 Eigenvalues --- 0.29832 0.30567 0.31336 0.32004 0.32598 Eigenvalues --- 0.33131 0.34399 0.34519 0.34775 0.34934 Eigenvalues --- 0.35114 0.35299 0.35411 0.35456 0.35466 Eigenvalues --- 0.35501 0.35636 0.35810 0.35827 0.35950 Eigenvalues --- 0.36186 0.37941 0.40015 0.41360 0.42164 Eigenvalues --- 0.42518 0.44953 0.45769 0.45939 0.46057 Eigenvalues --- 0.47074 0.47517 0.48002 0.50279 0.50808 Eigenvalues --- 0.51411 0.51765 0.52301 0.53488 0.54127 Eigenvalues --- 0.55293 0.56402 0.58126 0.60122 0.64414 Eigenvalues --- 0.65372 0.78562 1.31276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.29698114D-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: 0.64588 0.35412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 -0.00000 -0.00000 2.74935 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.796956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636791 5.304929 7.292591 2 9 0 -1.112312 7.928993 3.839546 3 9 0 3.889930 9.619461 3.879531 4 8 0 3.111869 5.625458 4.902896 5 1 0 3.255955 5.387751 3.965294 6 7 0 5.261703 7.451482 0.951942 7 7 0 4.353240 6.048863 2.459990 8 7 0 4.952825 7.085653 3.083793 9 7 0 2.052624 7.543068 8.479017 10 7 0 -0.385642 9.409262 15.450060 11 6 0 4.561712 6.314284 1.182975 12 6 0 5.485942 7.911065 2.171179 13 6 0 4.938222 7.172764 4.536003 14 6 0 3.537389 6.927707 5.062590 15 6 0 2.418955 8.007005 4.925718 16 6 0 1.062350 7.513002 4.591915 17 6 0 0.117066 8.365612 4.152926 18 6 0 0.347542 9.796738 4.257132 19 6 0 1.635722 10.182280 4.202998 20 6 0 2.660513 9.346064 4.363874 21 6 0 3.072392 7.578971 6.295711 22 6 0 2.291710 6.919490 7.363181 23 6 0 1.000678 5.525897 8.868880 24 6 0 1.320318 6.766175 9.349994 25 6 0 0.952466 7.318228 10.667606 26 6 0 0.309077 6.531097 11.632136 27 6 0 -0.038423 7.064073 12.863072 28 6 0 0.260204 8.402477 13.146043 29 6 0 0.906567 9.198314 12.194165 30 6 0 1.248370 8.654673 10.964939 31 6 0 -0.097564 8.960141 14.422305 32 1 0 4.195825 5.665587 0.400377 33 1 0 6.012058 8.815966 2.438670 34 1 0 0.832067 6.462198 4.716962 35 1 0 -0.482269 10.433401 4.558820 36 1 0 3.700037 8.372158 6.689691 37 1 0 0.432982 4.739045 9.343482 38 1 0 0.080712 5.490800 11.427712 39 1 0 -0.535762 6.451524 13.606468 40 1 0 1.135763 10.233634 12.420286 41 1 0 1.748497 9.261511 10.219716 42 1 0 5.324480 8.148059 4.821133 43 1 0 5.582418 6.391142 4.947682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134861 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826524 4.927543 4.195798 0.000000 5 H 3.701278 5.055242 4.279796 0.977938 0.000000 6 N 7.612589 7.013868 3.892644 4.854502 4.166809 7 N 5.593440 5.942249 3.870262 2.772736 1.976625 8 N 5.646330 6.169948 2.860617 2.971603 2.557202 9 N 2.567059 5.629426 5.370509 4.193789 5.144617 10 N 9.353079 11.727032 12.337011 11.738502 12.701717 11 C 6.848458 6.469868 4.318206 4.051461 3.210103 12 C 6.916413 6.805932 2.895572 4.280479 3.815600 13 C 4.689033 6.137254 2.741569 2.421638 2.518333 14 C 3.349416 4.911020 2.961327 1.379283 1.911734 15 C 3.676287 3.695362 2.420390 2.480407 2.912640 16 C 3.535424 2.338431 3.597204 2.803579 3.117891 17 C 4.640565 1.341720 3.985146 4.127922 4.330760 18 C 5.572480 2.407078 3.566865 5.045601 5.289915 19 C 5.773573 3.572267 2.345816 4.840816 5.066475 20 C 5.094719 4.064138 1.349370 3.786446 4.022643 21 C 2.868098 4.864874 3.266481 2.399522 3.204057 22 C 1.743763 5.002246 4.688280 2.898307 3.849887 23 C 1.714104 5.961023 7.070973 4.494004 5.399122 24 C 2.543285 6.134726 6.683571 4.928242 5.885723 25 C 3.989035 7.159521 7.746117 6.384386 7.345325 26 C 4.700847 8.043564 9.080935 7.345645 8.292877 27 C 6.077103 9.128271 10.132422 8.680919 9.635011 28 C 6.764074 9.419070 10.026176 9.153869 10.116781 29 C 6.302150 8.688308 8.843696 8.413754 9.367728 30 C 4.985759 7.541263 7.623100 7.028310 7.981116 31 C 8.197645 10.681187 11.290921 10.584882 11.548036 32 H 7.360799 6.717679 5.275530 4.631333 3.697186 33 H 7.418281 7.314767 2.687957 4.966170 4.656108 34 H 2.936106 2.588813 4.474386 2.435611 2.755843 35 H 6.185883 2.680741 4.498895 6.012698 6.307549 36 H 3.745446 5.610563 3.080393 3.329105 4.065247 37 H 2.444490 6.546526 8.100846 5.261270 6.108592 38 H 4.422121 8.059053 9.409092 7.195781 8.110516 39 H 6.774932 9.894851 11.146115 9.473107 10.414459 40 H 7.129966 9.164841 8.994839 9.036118 9.973198 41 H 4.922914 7.118033 6.701627 6.583938 7.509743 42 H 5.271674 6.514890 2.260436 3.356464 3.553949 43 H 4.716612 6.957899 3.798356 2.586870 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614694 6.142380 0.000000 10 N 15.681863 14.229941 13.668319 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414438 12 C 1.322135 2.198687 1.341038 7.191099 14.596190 13 C 3.609407 2.432116 1.454894 4.900118 12.347554 14 C 4.488321 2.865573 2.438041 3.775602 11.377514 15 C 4.917390 3.695348 3.265283 3.602133 10.981524 16 C 5.557675 4.185543 4.194383 4.011372 11.117185 17 C 6.127742 5.116496 5.115261 4.810199 11.356371 18 C 6.369732 5.772513 5.471319 5.080418 11.223606 19 C 5.583402 5.244819 4.673852 5.042180 11.453378 20 C 4.690086 4.166730 3.464499 4.533732 11.497242 21 C 5.776262 4.323721 3.754439 2.409987 9.955404 22 C 7.085750 5.389729 5.042053 1.300423 8.874953 23 C 9.194679 7.251693 7.177711 2.308152 7.766231 24 C 9.302228 7.562097 7.249997 1.377838 6.863455 25 C 10.629272 8.974493 8.577365 2.459843 5.388397 26 C 11.808563 10.035740 9.744029 3.742486 4.831460 27 C 13.042869 11.337614 10.979405 4.880764 3.508986 28 C 13.214216 11.682645 11.180501 5.072720 2.596002 29 C 12.182209 10.795961 10.189918 4.225590 3.509296 30 C 10.854244 9.421498 8.848575 2.839419 4.832775 31 C 14.575612 13.091302 12.553167 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566369 16.170897 33 H 2.152953 3.226296 2.128882 7.333701 14.511335 34 H 5.897095 4.202788 4.476224 4.100133 11.196758 35 H 7.409091 6.856487 6.551593 5.490687 10.939712 36 H 6.017326 4.869779 4.028285 2.569639 9.721750 37 H 10.054442 8.029104 8.069650 3.351580 7.731195 38 H 11.850261 9.949169 9.792958 4.098176 5.634813 39 H 13.955198 12.178196 11.885007 5.846535 3.488493 40 H 12.501466 11.272620 10.566449 4.859360 3.489096 41 H 10.075240 8.793131 8.119327 2.464868 5.650919 42 H 3.931895 3.305288 2.070069 4.944813 12.131374 43 H 4.146459 2.795827 2.086341 5.124130 12.450973 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059179 3.622721 1.516470 0.000000 15 C 4.633016 4.123481 2.682264 1.560292 0.000000 16 C 5.030241 5.058318 3.891179 2.586488 1.481837 17 C 5.725681 5.740972 4.981282 3.820165 2.454485 18 C 6.271933 5.857483 5.295031 4.365229 2.817961 19 C 5.713436 4.910285 4.480468 3.866198 2.422313 20 C 4.787939 3.853593 3.152906 2.665627 1.472106 21 C 5.473351 4.790331 2.596709 1.470019 1.577046 22 C 6.611666 6.176019 3.880864 2.616200 2.672097 23 C 8.507388 8.406296 6.081961 4.784122 4.869901 24 C 8.798354 8.378459 6.035648 4.829424 4.724498 25 C 10.197686 9.648478 7.314641 6.184703 5.966095 26 C 11.283478 10.872624 8.496813 7.330637 7.183727 27 C 12.575694 12.064517 9.701489 8.582106 8.362381 28 C 12.883265 12.165421 9.875669 8.846305 8.508252 29 C 11.955083 11.094499 8.888450 7.933237 7.519099 30 C 10.589734 9.789799 7.559251 6.561993 6.185623 31 C 14.282481 13.504302 11.238008 10.244410 9.870486 32 H 1.080344 3.137247 4.463871 4.874702 5.396130 33 H 3.152567 1.080367 2.872637 4.071175 4.444121 34 H 5.140155 5.498979 4.171109 2.766753 2.224460 35 H 7.335202 6.905255 6.325662 5.357362 3.799883 36 H 5.941486 4.880472 2.758627 2.181824 2.210454 37 H 9.280175 9.329310 7.023676 5.723078 5.842969 38 H 11.212141 10.988976 8.597677 7.384314 7.353543 39 H 13.429306 13.006037 10.618758 9.477086 9.300822 40 H 12.384489 11.373766 9.273054 8.416214 7.922941 41 H 9.912770 8.976142 6.844107 5.936559 5.481761 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901381 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636026 2.650331 22 C 3.089256 4.138367 4.658958 4.589431 3.875580 23 C 4.716442 5.575390 6.319406 6.622359 6.135455 24 C 4.823237 5.569159 6.005652 6.185533 5.771772 25 C 6.079806 6.651012 6.899502 7.103576 6.838610 26 C 7.148166 7.703304 8.065766 8.383508 8.141310 27 C 8.356152 8.808224 9.037623 9.355365 9.204787 28 C 8.637576 8.994332 8.998019 9.221594 9.153051 29 C 7.788373 8.122698 7.979168 8.084466 8.025685 30 C 6.477149 6.911361 6.863707 6.943159 6.785737 31 C 10.003809 10.288813 10.209249 10.437056 10.436856 32 H 5.549829 6.165066 6.837416 6.435417 5.622491 33 H 5.552818 6.155681 6.029549 4.912432 3.901316 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380182 3.704265 2.727366 37 H 5.537899 6.339847 7.173459 7.582873 7.140239 38 H 7.195904 7.822299 8.368364 8.753543 8.450813 39 H 9.216446 9.667438 9.968990 10.346938 10.199023 40 H 8.287981 8.536772 8.212750 8.232643 8.247328 41 H 5.932978 6.345875 6.148297 6.087809 5.927040 42 H 4.315275 5.254616 5.273154 4.257592 2.956522 43 H 4.670777 5.865172 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020650 2.507198 1.401372 27 C 7.285089 5.974883 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488823 5.518158 4.955101 3.765076 2.422232 30 C 5.126976 4.131837 3.774130 2.485890 1.400732 31 C 8.831635 7.726844 6.621231 5.705455 4.230390 32 H 6.299056 7.326566 9.052294 9.464433 10.893421 33 H 5.004854 6.456657 8.791251 8.601190 9.775382 34 H 2.959507 3.056493 4.259520 4.668595 6.013107 35 H 4.878542 5.282705 6.697712 6.297080 7.005714 36 H 1.085497 2.132420 4.487383 3.914008 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296669 4.842528 2.719409 2.734980 2.162686 39 H 8.230254 6.869660 5.065784 4.654203 3.406304 40 H 6.950409 6.155816 5.898603 4.635086 3.406622 41 H 4.470062 3.733622 4.042129 2.677024 2.147235 42 H 2.751390 4.143559 6.477288 6.201089 7.347406 43 H 3.086803 4.116132 6.092355 6.138933 7.417107 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916726 13.236442 13.617331 12.743344 11.368030 33 H 11.057325 12.179721 12.161523 11.017346 9.768111 34 H 6.935265 8.214567 8.668398 7.962439 6.634566 35 H 8.117019 8.972735 8.855299 7.858295 6.870032 36 H 6.270237 7.334698 7.315590 6.227779 4.936418 37 H 2.909424 4.244467 5.282998 5.313733 4.315800 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611539 9.726692 9.747603 8.659249 7.390378 43 H 8.515259 9.731397 9.979206 9.069471 7.753381 31 32 33 34 35 31 C 0.000000 32 H 15.030028 0.000000 33 H 13.451981 4.168720 0.000000 34 H 10.064671 5.530133 6.128877 0.000000 35 H 9.980322 7.868245 7.020499 4.186041 0.000000 36 H 8.634860 6.864897 4.859382 3.970498 5.126501 37 H 6.625223 9.746620 9.768510 4.953101 7.493755 38 H 4.586469 11.771441 11.271223 6.822192 8.481033 39 H 2.674091 14.050141 13.159949 8.994131 9.885248 40 H 2.674128 13.217763 11.199138 8.582375 8.028734 41 H 4.600057 10.739623 8.883757 6.241498 6.196401 42 H 11.056245 5.194191 2.568072 4.799453 6.245793 43 H 11.341535 4.809060 3.515609 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621977 2.243490 0.000000 39 H 8.335024 4.695115 2.459677 0.000000 40 H 6.548305 6.336492 4.959114 4.301788 0.000000 41 H 4.130439 4.790727 4.296396 4.958221 2.482534 42 H 2.486071 7.483299 8.843360 10.695924 8.924242 43 H 3.240738 6.969158 8.548109 10.602374 9.506697 41 42 43 41 H 0.000000 42 H 6.570550 0.000000 43 H 7.122661 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276212 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471880523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000026 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 914 294. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2043 1753. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 -0.000000252 -0.000001050 2 9 0.000000172 0.000001613 0.000000129 3 9 0.000000280 0.000001339 0.000000907 4 8 -0.000000012 0.000000868 -0.000000791 5 1 -0.000000005 0.000001341 -0.000001063 6 7 0.000000077 0.000002655 0.000000091 7 7 -0.000000013 0.000001944 -0.000000628 8 7 0.000000239 0.000001552 -0.000000053 9 7 -0.000000188 -0.000000661 0.000000057 10 7 -0.000000243 -0.000003744 0.000000772 11 6 0.000000145 0.000002724 -0.000000583 12 6 0.000000179 0.000002011 0.000000058 13 6 0.000000079 0.000000963 -0.000000137 14 6 0.000000042 0.000000845 -0.000000313 15 6 0.000000065 0.000000872 0.000000139 16 6 0.000000068 0.000001044 -0.000000124 17 6 0.000000007 0.000001368 0.000000270 18 6 0.000000265 0.000001345 0.000000991 19 6 0.000000104 0.000001247 0.000001245 20 6 -0.000000007 0.000001218 0.000000872 21 6 0.000000087 0.000000242 0.000000037 22 6 -0.000000080 -0.000000264 -0.000000240 23 6 -0.000000057 -0.000000916 -0.000001015 24 6 -0.000000064 -0.000001015 -0.000000474 25 6 -0.000000094 -0.000001695 -0.000000211 26 6 -0.000000187 -0.000002114 -0.000000445 27 6 -0.000000183 -0.000002630 -0.000000341 28 6 -0.000000181 -0.000002644 0.000000447 29 6 -0.000000173 -0.000002485 0.000000723 30 6 -0.000000055 -0.000001782 0.000000510 31 6 -0.000000093 -0.000003598 0.000000381 32 1 0.000000076 0.000002930 -0.000000812 33 1 0.000000223 0.000001883 0.000000673 34 1 0.000000013 0.000001055 -0.000000548 35 1 0.000000172 0.000001154 0.000001251 36 1 0.000000061 0.000000050 0.000000418 37 1 -0.000000160 -0.000001038 -0.000001357 38 1 -0.000000181 -0.000002002 -0.000001016 39 1 -0.000000231 -0.000002985 -0.000000606 40 1 -0.000000080 -0.000002501 0.000001174 41 1 -0.000000024 -0.000001528 0.000000746 42 1 0.000000092 0.000000833 0.000000359 43 1 -0.000000016 0.000000755 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003744 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000091 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 106 108 113 114 195 DE= 2.36D-11 DEPred=-2.80D-11 R=-8.45D-01 Trust test=-8.45D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00035 0.00117 0.00261 0.00306 0.00688 Eigenvalues --- 0.01036 0.01349 0.01527 0.01609 0.01725 Eigenvalues --- 0.01817 0.01864 0.01945 0.01986 0.02060 Eigenvalues --- 0.02093 0.02124 0.02143 0.02152 0.02175 Eigenvalues --- 0.02194 0.02206 0.02239 0.02293 0.02358 Eigenvalues --- 0.02511 0.02548 0.02631 0.02775 0.02985 Eigenvalues --- 0.03022 0.03500 0.04202 0.05228 0.05658 Eigenvalues --- 0.05909 0.05924 0.06721 0.06846 0.07581 Eigenvalues --- 0.07834 0.08489 0.09168 0.10493 0.12122 Eigenvalues --- 0.12982 0.13760 0.14432 0.14758 0.15753 Eigenvalues --- 0.15959 0.15978 0.16003 0.16027 0.16081 Eigenvalues --- 0.16115 0.17429 0.18584 0.19872 0.20845 Eigenvalues --- 0.21969 0.22282 0.22574 0.23108 0.23239 Eigenvalues --- 0.23957 0.24179 0.24413 0.24813 0.24898 Eigenvalues --- 0.25932 0.26475 0.27098 0.27519 0.28853 Eigenvalues --- 0.29849 0.30529 0.31217 0.31990 0.32809 Eigenvalues --- 0.33136 0.34347 0.34531 0.34800 0.34941 Eigenvalues --- 0.35095 0.35295 0.35407 0.35446 0.35465 Eigenvalues --- 0.35504 0.35672 0.35824 0.35856 0.35948 Eigenvalues --- 0.36187 0.37986 0.39799 0.41808 0.42047 Eigenvalues --- 0.42506 0.44791 0.45642 0.45963 0.46176 Eigenvalues --- 0.47093 0.47621 0.48031 0.50431 0.50876 Eigenvalues --- 0.51206 0.52057 0.52260 0.53561 0.54128 Eigenvalues --- 0.55261 0.56611 0.58103 0.60136 0.64448 Eigenvalues --- 0.65906 0.81219 1.31565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.36740663D-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: 0.49290 0.50710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 -0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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0.00000 -0.00000 -0.00000 0.00569 D92 -3.12916 -0.00000 0.00000 -0.00001 -0.00001 -3.12917 D93 3.13595 -0.00000 -0.00000 0.00000 -0.00000 3.13595 D94 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D95 -0.00445 -0.00000 -0.00000 0.00000 0.00000 -0.00445 D96 3.13837 0.00000 -0.00000 0.00000 0.00000 3.13837 D97 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13204 0.00000 0.00000 0.00001 0.00001 3.13205 D100 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00630 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 -0.00000 0.00000 0.00000 3.13720 D104 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D105 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.825382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636873 5.304893 7.292619 2 9 0 -1.112312 7.928988 3.839622 3 9 0 3.889932 9.619460 3.879542 4 8 0 3.111887 5.625450 4.902890 5 1 0 3.255955 5.387752 3.965283 6 7 0 5.261654 7.451508 0.951917 7 7 0 4.353209 6.048880 2.459966 8 7 0 4.952814 7.085659 3.083769 9 7 0 2.052646 7.543057 8.479018 10 7 0 -0.385728 9.409306 15.450007 11 6 0 4.561658 6.314314 1.182950 12 6 0 5.485920 7.911077 2.171155 13 6 0 4.938234 7.172757 4.535981 14 6 0 3.537409 6.927698 5.062587 15 6 0 2.418972 8.006997 4.925738 16 6 0 1.062362 7.512994 4.591954 17 6 0 0.117072 8.365606 4.152984 18 6 0 0.347548 9.796731 4.257190 19 6 0 1.635727 10.182275 4.203040 20 6 0 2.660521 9.346058 4.363898 21 6 0 3.072429 7.578954 6.295719 22 6 0 2.291755 6.919470 7.363192 23 6 0 1.000745 5.525866 8.868901 24 6 0 1.320351 6.766159 9.350000 25 6 0 0.952474 7.318224 10.667601 26 6 0 0.309034 6.531113 11.632113 27 6 0 -0.038489 7.064100 12.863037 28 6 0 0.260164 8.402498 13.146014 29 6 0 0.906576 9.198315 12.194153 30 6 0 1.248402 8.654663 10.964938 31 6 0 -0.097629 8.960174 14.422263 32 1 0 4.195752 5.665627 0.400352 33 1 0 6.012049 8.815970 2.438644 34 1 0 0.832081 6.462190 4.717005 35 1 0 -0.482260 10.433393 4.558891 36 1 0 3.700078 8.372140 6.689694 37 1 0 0.433069 4.739004 9.343510 38 1 0 0.080642 5.490822 11.427683 39 1 0 -0.535867 6.451566 13.606419 40 1 0 1.135792 10.233630 12.420278 41 1 0 1.748566 9.261486 10.219729 42 1 0 5.324500 8.148049 4.821113 43 1 0 5.582435 6.391131 4.947644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944818 5.280316 0.000000 4 O 2.826522 4.927543 4.195797 0.000000 5 H 3.701278 5.055237 4.279793 0.977938 0.000000 6 N 7.612588 7.013862 3.892638 4.854501 4.166809 7 N 5.593437 5.942236 3.870254 2.772734 1.976623 8 N 5.646327 6.169948 2.860616 2.971603 2.557202 9 N 2.567058 5.629378 5.370498 4.193793 5.144618 10 N 9.353080 11.726906 12.336981 11.738507 12.701718 11 C 6.848456 6.469854 4.318196 4.051460 3.210102 12 C 6.916412 6.805936 2.895572 4.280479 3.815601 13 C 4.689025 6.137256 2.741570 2.421638 2.518334 14 C 3.349414 4.911021 2.961326 1.379283 1.911733 15 C 3.676299 3.695362 2.420390 2.480407 2.912637 16 C 3.535444 2.338431 3.597205 2.803579 3.117887 17 C 4.640589 1.341721 3.985147 4.127921 4.330754 18 C 5.572504 2.407077 3.566865 5.045601 5.289909 19 C 5.773592 3.572267 2.345816 4.840816 5.066470 20 C 5.094731 4.064138 1.349370 3.786446 4.022639 21 C 2.868098 4.864873 3.266479 2.399522 3.204056 22 C 1.743763 5.002234 4.688276 2.898308 3.849886 23 C 1.714104 5.961012 7.070970 4.494005 5.399122 24 C 2.543285 6.134679 6.683561 4.928246 5.885724 25 C 3.989036 7.159446 7.746101 6.384390 7.345326 26 C 4.700849 8.043457 9.080918 7.345655 8.292882 27 C 6.077105 9.128151 10.132400 8.680928 9.635015 28 C 6.764075 9.418962 10.026151 9.153874 10.116782 29 C 6.302151 8.688227 8.843671 8.413755 9.367725 30 C 4.985760 7.541201 7.623080 7.028310 7.981112 31 C 8.197646 10.681068 11.290893 10.584887 11.548036 32 H 7.360797 6.717657 5.275518 4.631331 3.697184 33 H 7.418282 7.314779 2.687966 4.966172 4.656110 34 H 2.936123 2.588814 4.474388 2.435612 2.755842 35 H 6.185912 2.680739 4.498896 6.012699 6.307544 36 H 3.745443 5.610561 3.080391 3.329106 4.065247 37 H 2.444489 6.546525 8.100846 5.261270 6.108591 38 H 4.422123 8.058937 9.409079 7.195796 8.110527 39 H 6.774934 9.894715 11.146092 9.473119 10.414466 40 H 7.129966 9.164769 8.994813 9.036116 9.973192 41 H 4.922914 7.118001 6.701609 6.583933 7.509735 42 H 5.271667 6.514895 2.260440 3.356464 3.553950 43 H 4.716596 6.957898 3.798357 2.586866 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183114 6.614691 6.142385 0.000000 10 N 15.681853 14.229939 13.668329 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812654 15.414426 12 C 1.322135 2.198687 1.341038 7.191102 14.596193 13 C 3.609407 2.432117 1.454894 4.900131 12.347578 14 C 4.488319 2.865569 2.438041 3.775604 11.377516 15 C 4.917383 3.695338 3.265282 3.602115 10.981487 16 C 5.557671 4.185532 4.194383 4.011338 11.117117 17 C 6.127735 5.116482 5.115260 4.810156 11.356269 18 C 6.369721 5.772497 5.471316 5.080378 11.223500 19 C 5.583390 5.244805 4.673850 5.042150 11.453298 20 C 4.690078 4.166717 3.464497 4.533711 11.497193 21 C 5.776259 4.323716 3.754438 2.409988 9.955402 22 C 7.085747 5.389726 5.042054 1.300423 8.874952 23 C 9.194677 7.251690 7.177712 2.308152 7.766233 24 C 9.302224 7.562096 7.250001 1.377838 6.863455 25 C 10.629267 8.974492 8.577372 2.459842 5.388397 26 C 11.808563 10.035745 9.744044 3.742489 4.831460 27 C 13.042867 11.337617 10.979419 4.880765 3.508985 28 C 13.214208 11.682643 11.180510 5.072720 2.596001 29 C 12.182196 10.795954 10.189919 4.225587 3.509296 30 C 10.854233 9.421491 8.848574 2.839415 4.832774 31 C 14.575603 13.091300 12.553175 6.477196 1.158007 32 H 2.151684 2.100878 3.128955 8.566358 16.170876 33 H 2.152953 3.226297 2.128883 7.333709 14.511346 34 H 5.897097 4.202784 4.476227 4.100097 11.196691 35 H 7.409078 6.856471 6.551590 5.490645 10.939584 36 H 6.017323 4.869776 4.028284 2.569648 9.721760 37 H 10.054439 8.029101 8.069649 3.351580 7.731200 38 H 11.850268 9.949181 9.792980 4.098181 5.634812 39 H 13.955198 12.178203 11.885026 5.846537 3.488493 40 H 12.501450 11.272609 10.566445 4.859355 3.489096 41 H 10.075224 8.793118 8.119319 2.464861 5.650918 42 H 3.931895 3.305288 2.070069 4.944827 12.131400 43 H 4.146460 2.795831 2.086341 5.124153 12.451024 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481602 2.537219 0.000000 14 C 4.059176 3.622721 1.516470 0.000000 15 C 4.633005 4.123481 2.682265 1.560293 0.000000 16 C 5.030230 5.058320 3.891180 2.586489 1.481837 17 C 5.725666 5.740973 4.981283 3.820165 2.454485 18 C 6.271914 5.857482 5.295032 4.365229 2.817961 19 C 5.713418 4.910284 4.480469 3.866199 2.422314 20 C 4.787925 3.853592 3.152908 2.665627 1.472106 21 C 5.473346 4.790331 2.596710 1.470018 1.577046 22 C 6.611661 6.176020 3.880867 2.616200 2.672094 23 C 8.507385 8.406297 6.081963 4.784122 4.869899 24 C 8.798349 8.378462 6.035659 4.829426 4.724484 25 C 10.197678 9.648482 7.314657 6.184705 5.966072 26 C 11.283476 10.872634 8.496840 7.330645 7.183700 27 C 12.575689 12.064527 9.701517 8.582113 8.362349 28 C 12.883255 12.165424 9.875691 8.846308 8.508221 29 C 11.955069 11.094497 8.888461 7.933235 7.519072 30 C 10.589721 9.789796 7.559259 6.561990 6.185600 31 C 14.282469 13.504305 11.238031 10.244412 9.870452 32 H 1.080344 3.137248 4.463872 4.874698 5.396117 33 H 3.152568 1.080367 2.872638 4.071178 4.444128 34 H 5.140151 5.498985 4.171111 2.766753 2.224459 35 H 7.335182 6.905253 6.325664 5.357363 3.799884 36 H 5.941481 4.880472 2.758628 2.181823 2.210454 37 H 9.280172 9.329310 7.023675 5.723077 5.842970 38 H 11.212145 10.988993 8.597712 7.384327 7.353517 39 H 13.429303 13.006051 10.618792 9.477096 9.300788 40 H 12.384471 11.373759 9.273060 8.416208 7.922915 41 H 9.912753 8.976133 6.844104 5.936551 5.481745 42 H 4.144966 2.665425 1.087058 2.177444 2.910830 43 H 3.901385 3.166772 1.093344 2.117368 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734203 4.061910 3.636028 2.650332 22 C 3.089246 4.138357 4.658951 4.589427 3.875576 23 C 4.716434 5.575382 6.319402 6.622357 6.135453 24 C 4.823207 5.569119 6.005617 6.185508 5.771755 25 C 6.079761 6.650950 6.899442 7.103532 6.838582 26 C 7.148107 7.703219 8.065683 8.383450 8.141275 27 C 8.356087 8.808129 9.037527 9.355296 9.204746 28 C 8.637516 8.994244 8.997928 9.221527 9.153010 29 C 7.788325 8.122630 7.979097 8.084412 8.025649 30 C 6.477110 6.911309 6.863654 6.943118 6.785709 31 C 10.003743 10.288717 10.209148 10.436980 10.436810 32 H 5.549813 6.165044 6.837389 6.435393 5.622473 33 H 5.552827 6.155692 6.029558 4.912441 3.901324 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303889 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390089 4.380182 3.704266 2.727366 37 H 5.537898 6.339847 7.173463 7.582877 7.140240 38 H 7.195842 7.822209 8.368277 8.753484 8.450780 39 H 9.216373 9.667332 9.968883 10.346861 10.198979 40 H 8.287937 8.536712 8.212686 8.232591 8.247293 41 H 5.932955 6.345847 6.148269 6.087785 5.927020 42 H 4.315278 5.254621 5.273160 4.257598 2.956528 43 H 4.670776 5.865171 6.283222 5.523017 4.196420 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613731 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539724 1.475189 0.000000 26 C 6.100117 4.722890 3.020650 2.507199 1.401372 27 C 7.285091 5.974885 4.404463 3.778444 2.422091 28 C 7.450745 6.306169 5.207415 4.267473 2.792396 29 C 6.488819 5.518155 4.955103 3.765076 2.422232 30 C 5.126972 4.131835 3.774133 2.485890 1.400732 31 C 8.831634 7.726843 6.621232 5.705455 4.230390 32 H 6.299049 7.326559 9.052289 9.464423 10.893408 33 H 5.004858 6.456661 8.791255 8.601197 9.775391 34 H 2.959503 3.056479 4.259507 4.668560 6.013059 35 H 4.878545 5.282700 6.697710 6.297042 7.005646 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931589 3.482930 1.080121 2.212841 2.945399 38 H 6.296677 4.842534 2.719408 2.734982 2.162686 39 H 8.230258 6.869662 5.065784 4.654204 3.406304 40 H 6.950402 6.155812 5.898606 4.635086 3.406622 41 H 4.470054 3.733617 4.042132 2.677024 2.147235 42 H 2.751392 4.143563 6.477290 6.201101 7.347424 43 H 3.086804 4.116138 6.092358 6.138953 7.417139 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916715 13.236429 13.617313 12.743324 11.368012 33 H 11.057343 12.179738 12.161534 11.017349 9.768114 34 H 6.935204 8.214501 8.668338 7.962391 6.634526 35 H 8.116921 8.972620 8.855191 7.858213 6.869972 36 H 6.270252 7.334713 7.315599 6.227783 4.936421 37 H 2.909423 4.244468 5.283003 5.313739 4.315806 38 H 1.084508 2.132988 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611568 9.726723 9.747626 8.659263 7.390387 43 H 8.515309 9.731450 9.979250 9.069500 7.753403 31 32 33 34 35 31 C 0.000000 32 H 15.030008 0.000000 33 H 13.451991 4.168721 0.000000 34 H 10.064607 5.530125 6.128888 0.000000 35 H 9.980201 7.868216 7.020509 4.186041 0.000000 36 H 8.634870 6.864891 4.859385 3.970493 5.126503 37 H 6.625227 9.746615 9.768513 4.953093 7.493762 38 H 4.586468 11.771436 11.271247 6.822127 8.480930 39 H 2.674091 14.050129 13.159970 8.994058 9.885119 40 H 2.674128 13.217739 11.199136 8.582331 8.028661 41 H 4.600056 10.739604 8.883752 6.241472 6.196373 42 H 11.056270 5.194191 2.568073 4.799457 6.245800 43 H 11.341583 4.809066 3.515607 4.756481 7.298735 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621997 2.243482 0.000000 39 H 8.335041 4.695114 2.459676 0.000000 40 H 6.548305 6.336500 4.959114 4.301788 0.000000 41 H 4.130433 4.790734 4.296397 4.958221 2.482533 42 H 2.486073 7.483299 8.843397 10.695960 8.924250 43 H 3.240741 6.969156 8.548168 10.602436 9.506718 41 42 43 41 H 0.000000 42 H 6.570548 0.000000 43 H 7.122666 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276231 0.0637682 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487902564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000084 -0.000050 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2224 2139. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000148 -0.000000373 -0.000001144 2 9 0.000000183 0.000001546 0.000000139 3 9 0.000000179 0.000001296 0.000000929 4 8 0.000000020 0.000000822 -0.000000975 5 1 0.000000015 0.000001369 -0.000000819 6 7 0.000000456 0.000002969 -0.000000362 7 7 0.000000004 0.000001875 -0.000000530 8 7 0.000000042 0.000001631 -0.000000231 9 7 0.000000040 -0.000000777 0.000000039 10 7 -0.000000143 -0.000003791 0.000000807 11 6 0.000000207 0.000002716 0.000000036 12 6 -0.000000069 0.000001716 0.000000016 13 6 -0.000000012 0.000001009 -0.000000195 14 6 -0.000000211 0.000000690 -0.000000282 15 6 0.000000199 0.000000912 0.000000240 16 6 -0.000000019 0.000001263 -0.000000106 17 6 0.000000074 0.000001075 0.000000187 18 6 0.000000163 0.000001380 0.000000913 19 6 0.000000239 0.000001467 0.000001133 20 6 0.000000133 0.000001062 0.000000940 21 6 -0.000000003 0.000000321 0.000000013 22 6 -0.000000094 -0.000000206 -0.000000192 23 6 -0.000000045 -0.000000627 -0.000001077 24 6 -0.000000166 -0.000001099 -0.000000312 25 6 -0.000000114 -0.000001670 -0.000000149 26 6 -0.000000052 -0.000002069 -0.000000801 27 6 -0.000000197 -0.000002498 -0.000000093 28 6 -0.000000136 -0.000002872 0.000000231 29 6 -0.000000108 -0.000002330 0.000000761 30 6 -0.000000127 -0.000001997 0.000000384 31 6 -0.000000251 -0.000003456 0.000000652 32 1 0.000000146 0.000002961 -0.000000811 33 1 0.000000150 0.000001905 0.000000697 34 1 0.000000044 0.000001090 -0.000000611 35 1 0.000000206 0.000001160 0.000001291 36 1 0.000000022 0.000000041 0.000000478 37 1 -0.000000175 -0.000001037 -0.000001366 38 1 -0.000000201 -0.000002017 -0.000001056 39 1 -0.000000225 -0.000002959 -0.000000601 40 1 -0.000000071 -0.000002545 0.000001208 41 1 -0.000000036 -0.000001534 0.000000734 42 1 0.000000033 0.000000846 0.000000339 43 1 0.000000051 0.000000736 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003791 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 0.000000457 RMS 0.000000084 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 106 108 113 114 144 196 DE= -3.59D-11 DEPred=-4.83D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00021 0.00258 0.00272 0.00323 0.00717 Eigenvalues --- 0.01027 0.01375 0.01536 0.01611 0.01764 Eigenvalues --- 0.01824 0.01879 0.01942 0.01995 0.02058 Eigenvalues --- 0.02093 0.02125 0.02144 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02242 0.02295 0.02364 Eigenvalues --- 0.02523 0.02549 0.02636 0.02765 0.02947 Eigenvalues --- 0.03085 0.03576 0.04281 0.05230 0.05670 Eigenvalues --- 0.05903 0.05924 0.06727 0.06864 0.07575 Eigenvalues --- 0.07841 0.08693 0.09194 0.10633 0.12358 Eigenvalues --- 0.13049 0.13949 0.14458 0.14761 0.15737 Eigenvalues --- 0.15960 0.15991 0.16000 0.16029 0.16108 Eigenvalues --- 0.16122 0.17429 0.18586 0.20206 0.20835 Eigenvalues --- 0.21932 0.22396 0.22623 0.23019 0.23276 Eigenvalues --- 0.23978 0.24322 0.24488 0.24848 0.25070 Eigenvalues --- 0.25982 0.26485 0.27085 0.27532 0.28780 Eigenvalues --- 0.30088 0.30722 0.31302 0.32080 0.32715 Eigenvalues --- 0.33134 0.34421 0.34480 0.34785 0.34949 Eigenvalues --- 0.35112 0.35300 0.35409 0.35459 0.35468 Eigenvalues --- 0.35522 0.35672 0.35830 0.35861 0.35953 Eigenvalues --- 0.36205 0.38060 0.40101 0.41544 0.42073 Eigenvalues --- 0.42531 0.44986 0.45615 0.45909 0.46000 Eigenvalues --- 0.47234 0.47563 0.48008 0.50290 0.50875 Eigenvalues --- 0.51217 0.51839 0.52232 0.53495 0.54233 Eigenvalues --- 0.55423 0.56683 0.57954 0.60212 0.64430 Eigenvalues --- 0.65208 0.76850 1.31205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.94323700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09104101D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00018420 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 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 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0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88806 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 1.97943 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00184 0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 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-2.04690 D59 -0.20536 0.00000 0.00000 0.00001 0.00001 -0.20535 D60 -2.55785 -0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 0.00000 0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 0.00000 0.00000 -0.00001 -0.00001 -0.03030 D63 3.13424 0.00000 0.00000 0.00001 0.00001 3.13425 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 0.00001 0.00001 -0.02241 D66 2.91692 0.00000 0.00000 0.00000 0.00000 2.91693 D67 -2.83271 -0.00000 0.00000 0.00001 0.00001 -2.83270 D68 0.51038 0.00000 0.00000 0.00002 0.00002 0.51040 D69 0.50699 0.00000 0.00000 0.00001 0.00001 0.50700 D70 -2.43310 0.00000 0.00000 0.00002 0.00002 -2.43308 D71 -0.27126 -0.00000 0.00000 -0.00002 -0.00002 -0.27128 D72 2.65369 -0.00000 0.00000 -0.00003 -0.00003 2.65366 D73 2.74442 -0.00000 0.00000 -0.00001 -0.00001 2.74441 D74 -0.25261 -0.00000 0.00000 0.00000 0.00000 -0.25260 D75 -0.11637 -0.00000 0.00000 -0.00002 -0.00002 -0.11640 D76 3.01204 -0.00000 0.00000 -0.00003 -0.00003 3.01201 D77 1.20294 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-0.00001 -0.00446 D96 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13835 D97 -0.00291 0.00000 0.00000 -0.00001 -0.00001 -0.00292 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13205 -0.00000 0.00000 -0.00004 -0.00004 3.13201 D100 -0.00630 -0.00000 0.00000 -0.00002 -0.00002 -0.00632 D101 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00001 0.00001 -3.14091 D103 3.13720 -0.00000 0.00000 -0.00002 -0.00002 3.13718 D104 -0.00255 0.00000 0.00000 -0.00001 -0.00001 -0.00256 D105 0.00239 -0.00000 0.00000 0.00001 0.00001 0.00239 D106 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001056 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-5.450484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636721 5.304944 7.292562 2 9 0 -1.112307 7.929149 3.839586 3 9 0 3.889993 9.619434 3.879520 4 8 0 3.111810 5.625449 4.902873 5 1 0 3.255884 5.387749 3.965269 6 7 0 5.261756 7.451428 0.951945 7 7 0 4.353202 6.048845 2.459973 8 7 0 4.952824 7.085606 3.083789 9 7 0 2.052617 7.543063 8.479010 10 7 0 -0.385664 9.409250 15.450050 11 6 0 4.561706 6.314263 1.182964 12 6 0 5.485997 7.910996 2.171188 13 6 0 4.938215 7.172704 4.536001 14 6 0 3.537371 6.927685 5.062578 15 6 0 2.418977 8.007020 4.925720 16 6 0 1.062351 7.513069 4.591916 17 6 0 0.117089 8.365718 4.152960 18 6 0 0.347617 9.796837 4.257199 19 6 0 1.635809 10.182328 4.203046 20 6 0 2.660577 9.346079 4.363890 21 6 0 3.072396 7.578951 6.295708 22 6 0 2.291687 6.919488 7.363168 23 6 0 1.000612 5.525917 8.868852 24 6 0 1.320292 6.766179 9.349980 25 6 0 0.952452 7.318227 10.667597 26 6 0 0.309328 6.531008 11.632232 27 6 0 -0.038178 7.063980 12.863168 28 6 0 0.260184 8.402465 13.146034 29 6 0 0.906294 9.198387 12.194054 30 6 0 1.248102 8.654750 10.964828 31 6 0 -0.097588 8.960124 14.422296 32 1 0 4.195803 5.665585 0.400357 33 1 0 6.012154 8.815868 2.438692 34 1 0 0.832038 6.462269 4.716941 35 1 0 -0.482162 10.433521 4.558932 36 1 0 3.700073 8.372107 6.689699 37 1 0 0.432871 4.739090 9.343442 38 1 0 0.081197 5.490642 11.427894 39 1 0 -0.535309 6.451363 13.606647 40 1 0 1.135290 10.233768 12.420097 41 1 0 1.748035 9.261652 10.219526 42 1 0 5.324500 8.147985 4.821141 43 1 0 5.582386 6.391060 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134847 0.000000 3 F 5.944822 5.280309 0.000000 4 O 2.826522 4.927552 4.195799 0.000000 5 H 3.701273 5.055255 4.279790 0.977937 0.000000 6 N 7.612601 7.013941 3.892644 4.854513 4.166824 7 N 5.593440 5.942277 3.870242 2.772738 1.976631 8 N 5.646332 6.169977 2.860609 2.971608 2.557212 9 N 2.567061 5.629392 5.370528 4.193791 5.144617 10 N 9.353073 11.726959 12.337041 11.738501 12.701713 11 C 6.848464 6.469925 4.318190 4.051468 3.210113 12 C 6.916422 6.805990 2.895581 4.280489 3.815613 13 C 4.689032 6.137264 2.741573 2.421641 2.518340 14 C 3.349416 4.911023 2.961331 1.379285 1.911734 15 C 3.676286 3.695365 2.420393 2.480406 2.912638 16 C 3.535421 2.338431 3.597199 2.803584 3.117893 17 C 4.640552 1.341720 3.985144 4.127929 4.330769 18 C 5.572461 2.407080 3.566867 5.045605 5.289924 19 C 5.773559 3.572263 2.345818 4.840813 5.066475 20 C 5.094720 4.064141 1.349370 3.786449 4.022644 21 C 2.868098 4.864866 3.266497 2.399523 3.204057 22 C 1.743765 5.002222 4.688294 2.898308 3.849886 23 C 1.714104 5.960995 7.070986 4.494002 5.399117 24 C 2.543285 6.134694 6.683589 4.928241 5.885719 25 C 3.989034 7.159482 7.746140 6.384384 7.345321 26 C 4.700844 8.043703 9.080973 7.345625 8.292861 27 C 6.077100 9.128378 10.132463 8.680904 9.634998 28 C 6.764068 9.419009 10.026206 9.153867 10.116777 29 C 6.302146 8.688086 8.843710 8.413768 9.367734 30 C 4.985756 7.541027 7.623109 7.028326 7.981122 31 C 8.197638 10.681119 11.290953 10.584880 11.548032 32 H 7.360805 6.717741 5.275511 4.631339 3.697193 33 H 7.418292 7.314829 2.687986 4.966181 4.656121 34 H 2.936110 2.588815 4.474377 2.435610 2.755836 35 H 6.185847 2.680750 4.498897 6.012693 6.307554 36 H 3.745445 5.610558 3.080422 3.329104 4.065245 37 H 2.444494 6.546485 8.100857 5.261273 6.108592 38 H 4.422116 8.059354 9.409134 7.195741 8.110487 39 H 6.774929 9.895062 11.146164 9.473082 10.414441 40 H 7.129961 9.164503 8.994845 9.036143 9.973210 41 H 4.922910 7.117637 6.701617 6.583969 7.509758 42 H 5.271671 6.514892 2.260447 3.356466 3.553955 43 H 4.716609 6.957909 3.798361 2.586873 2.717420 6 7 8 9 10 6 N 0.000000 7 N 2.250968 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183133 6.614694 6.142383 0.000000 10 N 15.681883 14.229942 13.668327 7.617300 0.000000 11 C 1.355206 1.320861 2.088320 7.812667 15.414446 12 C 1.322135 2.198687 1.341038 7.191111 14.596209 13 C 3.609407 2.432116 1.454894 4.900118 12.347562 14 C 4.488331 2.865570 2.438043 3.775604 11.377518 15 C 4.917414 3.695345 3.265286 3.602130 10.981520 16 C 5.557714 4.185550 4.194395 4.011362 11.117163 17 C 6.127807 5.116517 5.115285 4.810170 11.356318 18 C 6.369804 5.772536 5.471344 5.080375 11.223539 19 C 5.583454 5.244826 4.673865 5.042154 11.453345 20 C 4.690117 4.166728 3.464505 4.533729 11.497240 21 C 5.776276 4.323719 3.754440 2.409988 9.955407 22 C 7.085764 5.389730 5.042056 1.300424 8.874952 23 C 9.194692 7.251692 7.177713 2.308153 7.766222 24 C 9.302241 7.562096 7.249997 1.377838 6.863451 25 C 10.629286 8.974492 8.577367 2.459843 5.388394 26 C 11.808566 10.035722 9.743998 3.742475 4.831462 27 C 13.042877 11.337600 10.979381 4.880757 3.508988 28 C 13.214234 11.682646 11.180508 5.072721 2.596002 29 C 12.182238 10.795977 10.189954 4.225601 3.509291 30 C 10.854272 9.421514 8.848613 2.839434 4.832771 31 C 14.575633 13.091304 12.553175 6.477198 1.158007 32 H 2.151684 2.100876 3.128953 8.566376 16.170903 33 H 2.152953 3.226296 2.128882 7.333717 14.511361 34 H 5.897120 4.202786 4.476227 4.100133 11.196746 35 H 7.409171 6.856511 6.551615 5.490616 10.939602 36 H 6.017335 4.869774 4.028282 2.569642 9.721762 37 H 10.054458 8.029109 8.069656 3.351579 7.731174 38 H 11.850248 9.949132 9.792893 4.098152 5.634818 39 H 13.955199 12.178173 11.884965 5.846523 3.488498 40 H 12.501505 11.272648 10.566510 4.859377 3.489090 41 H 10.075277 8.793161 8.119396 2.464897 5.650914 42 H 3.931896 3.305287 2.070069 4.944810 12.131383 43 H 4.146451 2.795832 2.086341 5.124128 12.450980 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537218 0.000000 14 C 4.059182 3.622731 1.516470 0.000000 15 C 4.633027 4.123503 2.682260 1.560287 0.000000 16 C 5.030266 5.058351 3.891181 2.586488 1.481839 17 C 5.725728 5.741024 4.981290 3.820166 2.454488 18 C 6.271985 5.857541 5.295035 4.365226 2.817961 19 C 5.713466 4.910330 4.480466 3.866191 2.422308 20 C 4.787952 3.853622 3.152905 2.665626 1.472108 21 C 5.473357 4.790343 2.596707 1.470020 1.577044 22 C 6.611673 6.176031 3.880864 2.616202 2.672094 23 C 8.507395 8.406306 6.081959 4.784122 4.869900 24 C 8.798360 8.378469 6.035646 4.829424 4.724497 25 C 10.197692 9.648490 7.314639 6.184704 5.966094 26 C 11.283479 10.872608 8.496756 7.330618 7.183768 27 C 12.575698 12.064509 9.701444 8.582093 8.362417 28 C 12.883273 12.165438 9.875675 8.846309 8.508250 29 C 11.955096 11.094543 8.888507 7.933259 7.519059 30 C 10.589746 9.789843 7.559313 6.562016 6.185574 31 C 14.282490 13.504322 11.238016 10.244415 9.870484 32 H 1.080343 3.137246 4.463869 4.874704 5.396141 33 H 3.152567 1.080367 2.872636 4.071187 4.444149 34 H 5.140167 5.498999 4.171108 2.766749 2.224459 35 H 7.335261 6.905315 6.325657 5.357349 3.799875 36 H 5.941487 4.880480 2.758619 2.181822 2.210456 37 H 9.280186 9.329324 7.023680 5.723081 5.842965 38 H 11.212133 10.988930 8.597567 7.384273 7.353615 39 H 13.429306 13.006013 10.618682 9.477063 9.300880 40 H 12.384506 11.373831 9.273150 8.416249 7.922875 41 H 9.912785 8.976212 6.844225 5.936601 5.481665 42 H 4.144964 2.665426 1.087058 2.177442 2.910819 43 H 3.901378 3.166762 1.093344 2.117370 3.552317 16 17 18 19 20 16 C 0.000000 17 C 1.346556 0.000000 18 C 2.416294 1.453309 0.000000 19 C 2.757720 2.368351 1.345725 0.000000 20 C 2.442591 2.734031 2.358888 1.332416 0.000000 21 C 2.635817 3.734195 4.061892 3.636013 2.650332 22 C 3.089246 4.138345 4.658926 4.589409 3.875577 23 C 4.716435 5.575367 6.319375 6.622340 6.135455 24 C 4.823230 5.569133 6.005614 6.185512 5.771771 25 C 6.079797 6.650982 6.899459 7.103553 6.838611 26 C 7.148253 7.703416 8.065867 8.383585 8.141363 27 C 8.356222 8.808312 9.037701 9.355428 9.204835 28 C 8.637559 8.994287 8.997961 9.221567 9.153051 29 C 7.788270 8.122522 7.978968 8.084339 8.025633 30 C 6.477032 6.911170 6.863492 6.943018 6.785676 31 C 10.003789 10.288764 10.209187 10.437026 10.436856 32 H 5.549854 6.165115 6.837471 6.435447 5.622503 33 H 5.552856 6.155740 6.029614 4.912489 3.901356 34 H 1.082984 2.110058 3.400789 3.840439 3.432864 35 H 3.303884 2.190827 1.088551 2.162303 3.331274 36 H 3.477962 4.390086 4.380169 3.704258 2.727372 37 H 5.537887 6.339815 7.173419 7.582847 7.140235 38 H 7.196073 7.822533 8.368582 8.753695 8.450903 39 H 9.216567 9.667605 9.969149 10.347056 10.199099 40 H 8.287818 8.536504 8.212444 8.232441 8.247240 41 H 5.932765 6.345543 6.147922 6.087551 5.926917 42 H 4.315272 5.254617 5.273150 4.257585 2.956517 43 H 4.670779 5.865178 6.283222 5.523011 4.196416 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865753 3.587727 2.539720 1.475187 0.000000 26 C 6.100099 4.722876 3.020654 2.507195 1.401371 27 C 7.285080 5.974876 4.404462 3.778441 2.422090 28 C 7.450750 6.306168 5.207403 4.267469 2.792393 29 C 6.488841 5.518165 4.955088 3.765075 2.422231 30 C 5.126994 4.131846 3.774118 2.485890 1.400732 31 C 8.831640 7.726843 6.621220 5.705451 4.230387 32 H 6.299062 7.326573 9.052301 9.464439 10.893427 33 H 5.004869 6.456671 8.791262 8.601203 9.775397 34 H 2.959509 3.056492 4.259524 4.668598 6.013108 35 H 4.878509 5.282652 6.697657 6.297014 7.005638 36 H 1.085497 2.132421 4.487383 3.914008 4.948107 37 H 4.931590 3.482931 1.080121 2.212837 2.945385 38 H 6.296637 4.842506 2.719424 2.734974 2.162684 39 H 8.230238 6.869648 5.065788 4.654200 3.406303 40 H 6.950436 6.155829 5.898588 4.635086 3.406621 41 H 4.470096 3.733640 4.042113 2.677025 2.147236 42 H 2.751385 4.143557 6.477284 6.201084 7.347404 43 H 3.086797 4.116131 6.092351 6.138927 7.417102 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790506 2.428051 1.399005 0.000000 30 C 2.415990 2.790835 2.407756 1.386856 0.000000 31 C 3.721645 2.455559 1.437995 2.455526 3.722663 32 H 11.916738 13.236455 13.617338 12.743345 11.368029 33 H 11.057304 12.179710 12.161547 11.017405 9.768170 34 H 6.935359 8.214642 8.668390 7.962354 6.634469 35 H 8.117120 8.972807 8.855201 7.858018 6.869741 36 H 6.270202 7.334674 7.315601 6.227830 4.936474 37 H 2.909432 4.244464 5.282977 5.313703 4.315772 38 H 1.084509 2.132991 3.385669 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408779 3.874878 40 H 3.874709 3.408943 2.155566 1.084227 2.150309 41 H 3.394411 3.874166 3.393575 2.147391 1.083391 42 H 8.611476 9.726642 9.747609 8.659314 7.390447 43 H 8.515162 9.731318 9.979210 9.069559 7.753477 31 32 33 34 35 31 C 0.000000 32 H 15.030035 0.000000 33 H 13.452008 4.168720 0.000000 34 H 10.064661 5.530145 6.128902 0.000000 35 H 9.980218 7.868311 7.020567 4.186040 0.000000 36 H 8.634874 6.864899 4.859393 3.970502 5.126469 37 H 6.625200 9.746631 9.768525 4.953099 7.493688 38 H 4.586470 11.771456 11.271164 6.822369 8.481278 39 H 2.674091 14.050159 13.159915 8.994256 9.885421 40 H 2.674128 13.217760 11.199227 8.582236 8.028323 41 H 4.600056 10.739616 8.883851 6.241318 6.195917 42 H 11.056255 5.194189 2.568074 4.799449 6.245779 43 H 11.341543 4.809059 3.515594 4.756481 7.298723 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621904 2.243535 0.000000 39 H 8.334980 4.695122 2.459680 0.000000 40 H 6.548385 6.336456 4.959115 4.301789 0.000000 41 H 4.130548 4.790693 4.296396 4.958222 2.482534 42 H 2.486061 7.483301 8.843239 10.695840 8.924354 43 H 3.240723 6.969164 8.547927 10.602244 9.506846 41 42 43 41 H 0.000000 42 H 6.570686 0.000000 43 H 7.122846 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637682 0.0618813 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472712747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000282 0.000193 -0.000129 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1948 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2340 1824. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000275 0.000000449 -0.000001000 2 9 -0.000000054 0.000001476 -0.000000097 3 9 0.000000122 0.000001639 0.000000938 4 8 0.000000079 0.000001686 -0.000000493 5 1 0.000000172 0.000001249 -0.000001631 6 7 -0.000000333 0.000001895 0.000000468 7 7 0.000000177 0.000002431 -0.000000662 8 7 0.000000499 0.000001225 0.000000309 9 7 -0.000000207 -0.000000927 -0.000000112 10 7 -0.000000244 -0.000004254 0.000000381 11 6 0.000000430 0.000002828 -0.000001429 12 6 -0.000000038 0.000001999 0.000000380 13 6 -0.000000481 0.000001055 -0.000000058 14 6 0.000000471 -0.000000304 -0.000000251 15 6 -0.000000235 0.000001745 -0.000000161 16 6 0.000000172 0.000000748 -0.000000046 17 6 0.000000519 0.000002411 0.000000833 18 6 0.000000204 0.000000354 0.000000811 19 6 -0.000000013 0.000001885 0.000001663 20 6 0.000000099 0.000000300 0.000000522 21 6 -0.000000070 0.000000299 0.000000229 22 6 0.000000483 -0.000000845 -0.000000298 23 6 -0.000000026 -0.000000958 -0.000000524 24 6 -0.000000026 -0.000000971 -0.000000658 25 6 -0.000000033 -0.000001573 -0.000000022 26 6 -0.000000136 -0.000001892 -0.000000385 27 6 0.000000077 -0.000002765 -0.000000717 28 6 -0.000000284 -0.000003043 0.000000333 29 6 -0.000000177 -0.000002683 0.000000650 30 6 -0.000000097 -0.000002074 0.000000366 31 6 -0.000000036 -0.000002502 0.000001341 32 1 0.000000011 0.000002940 -0.000000952 33 1 0.000000191 0.000002103 0.000000633 34 1 -0.000000167 0.000000996 -0.000000518 35 1 0.000000248 0.000001262 0.000000917 36 1 -0.000000282 0.000000394 0.000000451 37 1 -0.000000283 -0.000001156 -0.000001423 38 1 -0.000000317 -0.000002089 -0.000001133 39 1 -0.000000362 -0.000002974 -0.000000527 40 1 -0.000000049 -0.000002401 0.000001254 41 1 -0.000000012 -0.000001508 0.000000674 42 1 0.000000178 0.000000942 0.000000296 43 1 0.000000105 0.000000609 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000782 RMS 0.000000189 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 106 108 113 114 144 159 197 DE= 6.96D-11 DEPred=-5.45D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 6.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00044 0.00252 0.00268 0.00323 0.00715 Eigenvalues --- 0.00998 0.01335 0.01536 0.01613 0.01750 Eigenvalues --- 0.01818 0.01874 0.01942 0.01995 0.02050 Eigenvalues --- 0.02094 0.02127 0.02143 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02242 0.02294 0.02357 Eigenvalues --- 0.02528 0.02548 0.02636 0.02765 0.02891 Eigenvalues --- 0.03095 0.03572 0.04219 0.05317 0.05685 Eigenvalues --- 0.05902 0.05933 0.06713 0.06871 0.07582 Eigenvalues --- 0.07854 0.08691 0.09185 0.10310 0.12313 Eigenvalues --- 0.12942 0.13896 0.14500 0.14739 0.15743 Eigenvalues --- 0.15962 0.15976 0.16003 0.16041 0.16072 Eigenvalues --- 0.16121 0.17419 0.18591 0.20170 0.20869 Eigenvalues --- 0.21975 0.22199 0.22616 0.23118 0.23557 Eigenvalues --- 0.23947 0.24299 0.24564 0.24851 0.24998 Eigenvalues --- 0.25979 0.26699 0.27244 0.27471 0.28814 Eigenvalues --- 0.30030 0.30688 0.31355 0.32020 0.32809 Eigenvalues --- 0.33174 0.34419 0.34467 0.34849 0.34959 Eigenvalues --- 0.35088 0.35299 0.35408 0.35465 0.35468 Eigenvalues --- 0.35516 0.35680 0.35822 0.35848 0.35955 Eigenvalues --- 0.36202 0.37734 0.40194 0.41314 0.42118 Eigenvalues --- 0.42531 0.45209 0.45533 0.45864 0.45979 Eigenvalues --- 0.47416 0.47801 0.47947 0.50444 0.50848 Eigenvalues --- 0.51326 0.51880 0.52426 0.53108 0.54147 Eigenvalues --- 0.55404 0.56635 0.57740 0.60124 0.64050 Eigenvalues --- 0.64910 0.73457 1.30976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.92511001D-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: 0.40563 0.59437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011407 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 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 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0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58549 -0.00000 0.00000 -0.00000 0.00000 2.58549 R35 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 -0.00000 2.61850 R40 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79474 0.00000 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0.01365 D91 0.00571 -0.00000 -0.00001 -0.00000 -0.00001 0.00569 D92 -3.12913 -0.00000 -0.00003 -0.00000 -0.00003 -3.12915 D93 3.13594 -0.00000 0.00000 0.00000 0.00001 3.13595 D94 -0.00443 -0.00000 0.00000 0.00000 0.00001 -0.00442 D95 -0.00446 0.00000 0.00001 0.00000 0.00001 -0.00445 D96 3.13835 0.00000 0.00001 0.00000 0.00001 3.13836 D97 -0.00292 0.00000 0.00001 0.00000 0.00001 -0.00291 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13201 0.00000 0.00002 0.00000 0.00002 3.13203 D100 -0.00632 0.00000 0.00001 -0.00000 0.00001 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D103 3.13718 0.00000 0.00001 0.00000 0.00001 3.13719 D104 -0.00256 0.00000 0.00001 0.00000 0.00001 -0.00255 D105 0.00239 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D111 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000653 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-8.771234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636774 5.304929 7.292585 2 9 0 -1.112307 7.929038 3.839556 3 9 0 3.889952 9.619454 3.879537 4 8 0 3.111852 5.625454 4.902888 5 1 0 3.255936 5.387750 3.965285 6 7 0 5.261709 7.451473 0.951942 7 7 0 4.353228 6.048858 2.459983 8 7 0 4.952825 7.085639 3.083791 9 7 0 2.052625 7.543063 8.479016 10 7 0 -0.385656 9.409265 15.450052 11 6 0 4.561704 6.314283 1.182970 12 6 0 5.485952 7.911049 2.171181 13 6 0 4.938221 7.172744 4.536002 14 6 0 3.537385 6.927699 5.062587 15 6 0 2.418963 8.007008 4.925721 16 6 0 1.062352 7.513020 4.591916 17 6 0 0.117076 8.365643 4.152936 18 6 0 0.347566 9.796766 4.257150 19 6 0 1.635750 10.182295 4.203016 20 6 0 2.660533 9.346068 4.363883 21 6 0 3.072395 7.578962 6.295712 22 6 0 2.291706 6.919486 7.363179 23 6 0 1.000663 5.525899 8.868875 24 6 0 1.320314 6.766173 9.349992 25 6 0 0.952464 7.318227 10.667604 26 6 0 0.309149 6.531072 11.632165 27 6 0 -0.038355 7.064048 12.863099 28 6 0 0.260196 8.402476 13.146039 29 6 0 0.906488 9.198335 12.194131 30 6 0 1.248295 8.654694 10.964906 31 6 0 -0.097576 8.960140 14.422299 32 1 0 4.195810 5.665593 0.400368 33 1 0 6.012079 8.815941 2.438676 34 1 0 0.832059 6.462218 4.716958 35 1 0 -0.482237 10.433435 4.558846 36 1 0 3.700048 8.372141 6.689695 37 1 0 0.432955 4.739054 9.343473 38 1 0 0.080851 5.490755 11.427766 39 1 0 -0.535635 6.451481 13.606519 40 1 0 1.135626 10.233673 12.420228 41 1 0 1.748367 9.261549 10.219661 42 1 0 5.324489 8.148034 4.821136 43 1 0 5.582409 6.391114 4.947678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134861 0.000000 3 F 5.944816 5.280313 0.000000 4 O 2.826525 4.927545 4.195798 0.000000 5 H 3.701279 5.055245 4.279795 0.977938 0.000000 6 N 7.612593 7.013877 3.892644 4.854504 4.166812 7 N 5.593442 5.942254 3.870260 2.772737 1.976626 8 N 5.646332 6.169954 2.860618 2.971604 2.557203 9 N 2.567059 5.629419 5.370510 4.193790 5.144618 10 N 9.353077 11.727007 12.337010 11.738503 12.701718 11 C 6.848461 6.469876 4.318204 4.051462 3.210105 12 C 6.916416 6.805941 2.895574 4.280481 3.815602 13 C 4.689034 6.137256 2.741570 2.421638 2.518333 14 C 3.349417 4.911021 2.961327 1.379283 1.911733 15 C 3.676289 3.695362 2.420391 2.480407 2.912640 16 C 3.535426 2.338431 3.597203 2.803580 3.117892 17 C 4.640565 1.341720 3.985145 4.127923 4.330762 18 C 5.572479 2.407078 3.566865 5.045602 5.289917 19 C 5.773572 3.572266 2.345816 4.840816 5.066476 20 C 5.094720 4.064138 1.349371 3.786447 4.022643 21 C 2.868099 4.864873 3.266483 2.399522 3.204057 22 C 1.743764 5.002242 4.688281 2.898308 3.849887 23 C 1.714104 5.961021 7.070974 4.494005 5.399123 24 C 2.543286 6.134721 6.683572 4.928243 5.885724 25 C 3.989035 7.159512 7.746118 6.384386 7.345325 26 C 4.700847 8.043606 9.080941 7.345642 8.292875 27 C 6.077103 9.128302 10.132427 8.680917 9.635010 28 C 6.764073 9.419051 10.026177 9.153870 10.116781 29 C 6.302149 8.688243 8.843691 8.413759 9.367730 30 C 4.985758 7.541196 7.623095 7.028315 7.981118 31 C 8.197643 10.681165 11.290921 10.584883 11.548036 32 H 7.360801 6.717687 5.275527 4.631334 3.697187 33 H 7.418284 7.314776 2.687962 4.966172 4.656109 34 H 2.936110 2.588814 4.474385 2.435611 2.755843 35 H 6.185880 2.680741 4.498896 6.012697 6.307550 36 H 3.745446 5.610561 3.080396 3.329105 4.065247 37 H 2.444491 6.546521 8.100848 5.261273 6.108595 38 H 4.422120 8.059143 9.409100 7.195773 8.110511 39 H 6.774932 9.894912 11.146123 9.473103 10.414457 40 H 7.129964 9.164741 8.994831 9.036125 9.973201 41 H 4.922912 7.117919 6.701615 6.583946 7.509746 42 H 5.271674 6.514891 2.260439 3.356464 3.553950 43 H 4.716611 6.957900 3.798358 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614694 6.142381 0.000000 10 N 15.681865 14.229942 13.668322 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812661 15.414439 12 C 1.322135 2.198687 1.341038 7.191101 14.596193 13 C 3.609407 2.432116 1.454894 4.900119 12.347558 14 C 4.488322 2.865573 2.438042 3.775602 11.377515 15 C 4.917392 3.695348 3.265284 3.602132 10.981519 16 C 5.557680 4.185544 4.194386 4.011370 11.117175 17 C 6.127750 5.116499 5.115266 4.810193 11.356352 18 C 6.369741 5.772517 5.471324 5.080409 11.223584 19 C 5.583409 5.244822 4.673856 5.042173 11.453361 20 C 4.690091 4.166730 3.464502 4.533729 11.497235 21 C 5.776264 4.323721 3.754440 2.409987 9.955405 22 C 7.085753 5.389730 5.042055 1.300424 8.874953 23 C 9.194682 7.251695 7.177713 2.308152 7.766229 24 C 9.302230 7.562098 7.249998 1.377838 6.863454 25 C 10.629273 8.974494 8.577366 2.459842 5.388396 26 C 11.808562 10.035737 9.744022 3.742483 4.831461 27 C 13.042869 11.337611 10.979399 4.880762 3.508986 28 C 13.214218 11.682646 11.180504 5.072721 2.596002 29 C 12.182212 10.795965 10.189928 4.225593 3.509295 30 C 10.854248 9.421503 8.848585 2.839423 4.832774 31 C 14.575615 13.091303 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128954 8.566369 16.170897 33 H 2.152953 3.226296 2.128882 7.333704 14.511339 34 H 5.897098 4.202789 4.476225 4.100133 11.196751 35 H 7.409102 6.856491 6.551598 5.490674 10.939681 36 H 6.017327 4.869779 4.028285 2.569639 9.721752 37 H 10.054446 8.029108 8.069653 3.351579 7.731190 38 H 11.850257 9.949162 9.792941 4.098169 5.634815 39 H 13.955197 12.178192 11.884997 5.846531 3.488494 40 H 12.501472 11.272627 10.566465 4.859365 3.489095 41 H 10.075245 8.793138 8.119345 2.464875 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131378 43 H 4.146459 2.795828 2.086341 5.124130 12.450980 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622722 1.516470 0.000000 15 C 4.633016 4.123484 2.682264 1.560292 0.000000 16 C 5.030244 5.058322 3.891179 2.586488 1.481838 17 C 5.725687 5.740979 4.981284 3.820165 2.454485 18 C 6.271940 5.857492 5.295032 4.365229 2.817961 19 C 5.713441 4.910293 4.480468 3.866197 2.422313 20 C 4.787941 3.853597 3.152907 2.665627 1.472107 21 C 5.473352 4.790333 2.596709 1.470019 1.577046 22 C 6.611667 6.176022 3.880865 2.616201 2.672097 23 C 8.507391 8.406299 6.081961 4.784123 4.869902 24 C 8.798356 8.378461 6.035648 4.829424 4.724497 25 C 10.197686 9.648480 7.314641 6.184703 5.966093 26 C 11.283479 10.872618 8.496798 7.330632 7.183738 27 C 12.575695 12.064513 9.701478 8.582103 8.362390 28 C 12.883266 12.165424 9.875672 8.846306 8.508249 29 C 11.955084 11.094509 8.888467 7.933242 7.519084 30 C 10.589735 9.789809 7.559269 6.561999 6.185606 31 C 14.282482 13.504306 11.238012 10.244412 9.870483 32 H 1.080343 3.137247 4.463871 4.874702 5.396131 33 H 3.152567 1.080367 2.872637 4.071177 4.444125 34 H 5.140156 5.498982 4.171110 2.766752 2.224460 35 H 7.335210 6.905264 6.325662 5.357360 3.799883 36 H 5.941486 4.880474 2.758626 2.181824 2.210454 37 H 9.280180 9.329314 7.023678 5.723079 5.842969 38 H 11.212140 10.988963 8.597648 7.384304 7.353563 39 H 13.429306 13.006029 10.618738 9.477080 9.300837 40 H 12.384491 11.373781 9.273082 8.416223 7.922919 41 H 9.912771 8.976158 6.844140 5.936569 5.481731 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901381 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734202 4.061906 3.636024 2.650331 22 C 3.089254 4.138363 4.658953 4.589427 3.875579 23 C 4.716443 5.575388 6.319402 6.622356 6.135455 24 C 4.823236 5.569154 6.005645 6.185528 5.771770 25 C 6.079803 6.651005 6.899492 7.103568 6.838607 26 C 7.148191 7.703337 8.065797 8.383529 8.141322 27 C 8.356171 8.808249 9.037646 9.355380 9.204797 28 C 8.637569 8.994317 8.998001 9.221582 9.153046 29 C 7.788341 8.122645 7.979109 8.084425 8.025664 30 C 6.477113 6.911306 6.863646 6.943115 6.785715 31 C 10.003800 10.288796 10.209229 10.437041 10.436850 32 H 5.549831 6.165071 6.837422 6.435421 5.622492 33 H 5.552824 6.155690 6.029559 4.912442 3.901323 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380179 3.704263 2.727366 37 H 5.537899 6.339842 7.173453 7.582868 7.140238 38 H 7.195953 7.822368 8.368429 8.753587 8.450837 39 H 9.216479 9.667486 9.969036 10.346969 10.199041 40 H 8.287931 8.536692 8.212660 8.232578 8.247296 41 H 5.932915 6.345779 6.148189 6.087731 5.926999 42 H 4.315275 5.254617 5.273155 4.257592 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722884 3.020651 2.507198 1.401372 27 C 7.285086 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207410 4.267471 2.792395 29 C 6.488827 5.518160 4.955097 3.765076 2.422232 30 C 5.126980 4.131840 3.774126 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230390 32 H 6.299057 7.326567 9.052297 9.464434 10.893421 33 H 5.004856 6.456659 8.791253 8.601192 9.775384 34 H 2.959508 3.056493 4.259523 4.668596 6.013106 35 H 4.878538 5.282697 6.697705 6.297069 7.005699 36 H 1.085497 2.132420 4.487382 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212839 2.945393 38 H 6.296660 4.842522 2.719414 2.734978 2.162685 39 H 8.230249 6.869657 5.065786 4.654203 3.406304 40 H 6.950415 6.155819 5.898599 4.635086 3.406621 41 H 4.470070 3.733627 4.042124 2.677024 2.147235 42 H 2.751389 4.143559 6.477288 6.201088 7.347406 43 H 3.086802 4.116132 6.092354 6.138932 7.417107 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916729 13.236445 13.617331 12.743341 11.368027 33 H 11.057318 12.179716 12.161527 11.017359 9.768124 34 H 6.935291 8.214587 8.668393 7.962411 6.634536 35 H 8.117054 8.972760 8.855274 7.858219 6.869954 36 H 6.270226 7.334690 7.315592 6.227792 4.936433 37 H 2.909426 4.244466 5.282993 5.313725 4.315792 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611522 9.726679 9.747606 8.659268 7.390398 43 H 8.515234 9.731378 9.979211 9.069499 7.753411 31 32 33 34 35 31 C 0.000000 32 H 15.030028 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064665 5.530134 6.128881 0.000000 35 H 9.980294 7.868252 7.020510 4.186041 0.000000 36 H 8.634863 6.864897 4.859384 3.970498 5.126496 37 H 6.625217 9.746624 9.768514 4.953103 7.493744 38 H 4.586469 11.771447 11.271206 6.822243 8.481109 39 H 2.674091 14.050146 13.159938 8.994165 9.885302 40 H 2.674128 13.217758 11.199159 8.582331 8.028619 41 H 4.600057 10.739617 8.883779 6.241443 6.196268 42 H 11.056249 5.194190 2.568073 4.799453 6.245793 43 H 11.341542 4.809061 3.515608 4.756481 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621955 2.243503 0.000000 39 H 8.335011 4.695118 2.459678 0.000000 40 H 6.548326 6.336482 4.959114 4.301788 0.000000 41 H 4.130468 4.790717 4.296396 4.958221 2.482534 42 H 2.486070 7.483300 8.843327 10.695901 8.924274 43 H 3.240736 6.969160 8.548059 10.602341 9.506742 41 42 43 41 H 0.000000 42 H 6.570589 0.000000 43 H 7.122715 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472267107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000145 -0.000103 0.000068 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3214 3091. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2588 587. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000000022 -0.000001030 2 9 0.000000057 0.000001526 0.000000033 3 9 0.000000216 0.000001375 0.000000981 4 8 -0.000000042 0.000000965 -0.000000857 5 1 -0.000000001 0.000001295 -0.000001070 6 7 0.000000082 0.000002478 0.000000088 7 7 0.000000110 0.000002077 -0.000000644 8 7 0.000000069 0.000001605 -0.000000140 9 7 0.000000016 -0.000000736 -0.000000124 10 7 -0.000000188 -0.000003914 0.000000705 11 6 0.000000090 0.000002508 -0.000000680 12 6 0.000000175 0.000002120 0.000000409 13 6 0.000000039 0.000000985 -0.000000104 14 6 0.000000156 0.000000751 -0.000000283 15 6 0.000000001 0.000000881 0.000000211 16 6 0.000000023 0.000001101 -0.000000086 17 6 0.000000272 0.000001537 0.000000356 18 6 0.000000116 0.000001143 0.000000986 19 6 0.000000067 0.000001335 0.000001221 20 6 0.000000176 0.000001076 0.000000778 21 6 -0.000000027 0.000000250 0.000000069 22 6 -0.000000009 -0.000000255 -0.000000305 23 6 -0.000000189 -0.000000944 -0.000000948 24 6 -0.000000088 -0.000001110 -0.000000485 25 6 -0.000000118 -0.000001685 -0.000000105 26 6 -0.000000233 -0.000002121 -0.000000466 27 6 -0.000000161 -0.000002618 -0.000000341 28 6 -0.000000180 -0.000002855 0.000000345 29 6 -0.000000116 -0.000002432 0.000000766 30 6 -0.000000044 -0.000001782 0.000000472 31 6 -0.000000107 -0.000003275 0.000000570 32 1 0.000000098 0.000002924 -0.000000854 33 1 0.000000194 0.000001952 0.000000674 34 1 0.000000007 0.000001057 -0.000000547 35 1 0.000000224 0.000001197 0.000001203 36 1 0.000000024 0.000000075 0.000000390 37 1 -0.000000203 -0.000001072 -0.000001367 38 1 -0.000000215 -0.000002029 -0.000001043 39 1 -0.000000232 -0.000002996 -0.000000611 40 1 -0.000000059 -0.000002494 0.000001176 41 1 -0.000000038 -0.000001503 0.000000752 42 1 0.000000097 0.000000853 0.000000346 43 1 0.000000016 0.000000775 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003914 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000035 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 106 108 113 114 198 DE= -4.32D-11 DEPred=-8.77D-11 R= 4.93D-01 Trust test= 4.93D-01 RLast= 4.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00035 0.00250 0.00290 0.00323 0.00721 Eigenvalues --- 0.00994 0.01359 0.01537 0.01614 0.01760 Eigenvalues --- 0.01819 0.01881 0.01944 0.01995 0.02058 Eigenvalues --- 0.02093 0.02125 0.02144 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02241 0.02294 0.02356 Eigenvalues --- 0.02532 0.02548 0.02636 0.02780 0.02918 Eigenvalues --- 0.03082 0.03580 0.04202 0.05329 0.05698 Eigenvalues --- 0.05900 0.05935 0.06698 0.06871 0.07586 Eigenvalues --- 0.07841 0.08695 0.09200 0.10490 0.12371 Eigenvalues --- 0.13048 0.13839 0.14517 0.14749 0.15753 Eigenvalues --- 0.15961 0.15985 0.16003 0.16039 0.16097 Eigenvalues --- 0.16128 0.17432 0.18583 0.20131 0.20831 Eigenvalues --- 0.21982 0.22109 0.22628 0.23130 0.23541 Eigenvalues --- 0.23953 0.24287 0.24556 0.24849 0.24989 Eigenvalues --- 0.25975 0.26687 0.27171 0.27470 0.28855 Eigenvalues --- 0.29980 0.30762 0.31285 0.31998 0.32756 Eigenvalues --- 0.33152 0.34429 0.34469 0.34772 0.34939 Eigenvalues --- 0.35070 0.35300 0.35404 0.35458 0.35465 Eigenvalues --- 0.35512 0.35677 0.35753 0.35827 0.35955 Eigenvalues --- 0.36203 0.37713 0.40087 0.41023 0.42111 Eigenvalues --- 0.42533 0.45301 0.45814 0.45876 0.45979 Eigenvalues --- 0.47488 0.47853 0.47965 0.50409 0.50705 Eigenvalues --- 0.51349 0.51995 0.52144 0.53198 0.54106 Eigenvalues --- 0.55370 0.56674 0.57847 0.59983 0.63781 Eigenvalues --- 0.65440 0.72634 1.31284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.28027616D-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: 0.93414 0.06586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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=-1.005820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636770 5.304929 7.292585 2 9 0 -1.112305 7.929043 3.839553 3 9 0 3.889956 9.619453 3.879541 4 8 0 3.111850 5.625453 4.902887 5 1 0 3.255932 5.387751 3.965284 6 7 0 5.261709 7.451474 0.951942 7 7 0 4.353222 6.048861 2.459981 8 7 0 4.952824 7.085637 3.083791 9 7 0 2.052626 7.543062 8.479017 10 7 0 -0.385661 9.409266 15.450050 11 6 0 4.561698 6.314287 1.182968 12 6 0 5.485955 7.911046 2.171183 13 6 0 4.938221 7.172740 4.536002 14 6 0 3.537385 6.927697 5.062587 15 6 0 2.418964 8.007008 4.925721 16 6 0 1.062353 7.513022 4.591915 17 6 0 0.117079 8.365646 4.152935 18 6 0 0.347570 9.796769 4.257150 19 6 0 1.635754 10.182297 4.203018 20 6 0 2.660537 9.346067 4.363885 21 6 0 3.072396 7.578960 6.295712 22 6 0 2.291706 6.919484 7.363179 23 6 0 1.000660 5.525899 8.868875 24 6 0 1.320314 6.766172 9.349992 25 6 0 0.952465 7.318226 10.667605 26 6 0 0.309162 6.531068 11.632170 27 6 0 -0.038343 7.064045 12.863104 28 6 0 0.260194 8.402477 13.146038 29 6 0 0.906475 9.198339 12.194125 30 6 0 1.248283 8.654698 10.964901 31 6 0 -0.097579 8.960141 14.422298 32 1 0 4.195801 5.665601 0.400366 33 1 0 6.012087 8.815935 2.438679 34 1 0 0.832059 6.462220 4.716956 35 1 0 -0.482232 10.433439 4.558847 36 1 0 3.700050 8.372138 6.689696 37 1 0 0.432949 4.739056 9.343472 38 1 0 0.080875 5.490747 11.427776 39 1 0 -0.535614 6.451475 13.606528 40 1 0 1.135603 10.233680 12.420218 41 1 0 1.748346 9.261555 10.219652 42 1 0 5.324492 8.148028 4.821137 43 1 0 5.582408 6.391108 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134862 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826526 4.927544 4.195799 0.000000 5 H 3.701280 5.055241 4.279795 0.977938 0.000000 6 N 7.612594 7.013874 3.892644 4.854504 4.166812 7 N 5.593443 5.942246 3.870258 2.772737 1.976626 8 N 5.646333 6.169951 2.860618 2.971604 2.557204 9 N 2.567059 5.629421 5.370508 4.193791 5.144618 10 N 9.353077 11.727007 12.337007 11.738504 12.701718 11 C 6.848461 6.469868 4.318202 4.051463 3.210106 12 C 6.916417 6.805940 2.895576 4.280481 3.815603 13 C 4.689034 6.137255 2.741570 2.421638 2.518334 14 C 3.349418 4.911021 2.961327 1.379283 1.911733 15 C 3.676288 3.695362 2.420391 2.480407 2.912639 16 C 3.535427 2.338431 3.597203 2.803580 3.117889 17 C 4.640566 1.341720 3.985145 4.127922 4.330759 18 C 5.572479 2.407077 3.566865 5.045602 5.289914 19 C 5.773572 3.572266 2.345817 4.840816 5.066474 20 C 5.094720 4.064138 1.349371 3.786447 4.022642 21 C 2.868099 4.864874 3.266482 2.399522 3.204057 22 C 1.743764 5.002244 4.688280 2.898308 3.849887 23 C 1.714104 5.961023 7.070973 4.494006 5.399124 24 C 2.543285 6.134724 6.683570 4.928243 5.885724 25 C 3.989035 7.159515 7.746116 6.384387 7.345325 26 C 4.700847 8.043617 9.080940 7.345641 8.292875 27 C 6.077103 9.128312 10.132426 8.680917 9.635010 28 C 6.764073 9.419053 10.026174 9.153870 10.116781 29 C 6.302148 8.688237 8.843687 8.413760 9.367730 30 C 4.985758 7.541189 7.623091 7.028316 7.981118 31 C 8.197643 10.681166 11.290918 10.584883 11.548036 32 H 7.360802 6.717676 5.275524 4.631334 3.697187 33 H 7.418286 7.314779 2.687967 4.966173 4.656111 34 H 2.936111 2.588813 4.474385 2.435611 2.755840 35 H 6.185880 2.680741 4.498896 6.012697 6.307548 36 H 3.745446 5.610562 3.080394 3.329105 4.065247 37 H 2.444491 6.546522 8.100847 5.261274 6.108596 38 H 4.422120 8.059162 9.409100 7.195772 8.110511 39 H 6.774932 9.894927 11.146122 9.473102 10.414457 40 H 7.129964 9.164729 8.994826 9.036126 9.973201 41 H 4.922912 7.117905 6.701611 6.583948 7.509747 42 H 5.271675 6.514892 2.260440 3.356464 3.553950 43 H 4.716612 6.957899 3.798358 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614693 6.142381 0.000000 10 N 15.681864 14.229941 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414437 12 C 1.322135 2.198687 1.341038 7.191101 14.596193 13 C 3.609407 2.432116 1.454894 4.900119 12.347559 14 C 4.488322 2.865571 2.438042 3.775602 11.377516 15 C 4.917391 3.695344 3.265284 3.602132 10.981518 16 C 5.557678 4.185538 4.194385 4.011371 11.117175 17 C 6.127747 5.116492 5.115264 4.810195 11.356351 18 C 6.369739 5.772510 5.471322 5.080410 11.223582 19 C 5.583407 5.244816 4.673855 5.042173 11.453359 20 C 4.690089 4.166726 3.464501 4.533728 11.497233 21 C 5.776264 4.323719 3.754439 2.409987 9.955405 22 C 7.085753 5.389729 5.042055 1.300424 8.874953 23 C 9.194683 7.251695 7.177714 2.308152 7.766228 24 C 9.302230 7.562097 7.249998 1.377838 6.863454 25 C 10.629273 8.974493 8.577366 2.459843 5.388396 26 C 11.808562 10.035736 9.744020 3.742483 4.831461 27 C 13.042869 11.337610 10.979398 4.880762 3.508986 28 C 13.214217 11.682645 11.180504 5.072721 2.596002 29 C 12.182212 10.795964 10.189929 4.225594 3.509295 30 C 10.854248 9.421502 8.848586 2.839424 4.832774 31 C 14.575614 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566368 16.170894 33 H 2.152953 3.226296 2.128882 7.333705 14.511341 34 H 5.897097 4.202784 4.476224 4.100134 11.196751 35 H 7.409099 6.856484 6.551596 5.490676 10.939679 36 H 6.017326 4.869778 4.028285 2.569639 9.721753 37 H 10.054447 8.029108 8.069654 3.351579 7.731189 38 H 11.850257 9.949160 9.792939 4.098168 5.634815 39 H 13.955196 12.178190 11.884995 5.846531 3.488494 40 H 12.501471 11.272627 10.566467 4.859365 3.489095 41 H 10.075245 8.793138 8.119348 2.464877 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131379 43 H 4.146459 2.795830 2.086341 5.124131 12.450982 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622723 1.516470 0.000000 15 C 4.633013 4.123485 2.682264 1.560292 0.000000 16 C 5.030239 5.058323 3.891179 2.586488 1.481838 17 C 5.725680 5.740979 4.981283 3.820165 2.454485 18 C 6.271933 5.857492 5.295032 4.365229 2.817961 19 C 5.713435 4.910293 4.480469 3.866197 2.422313 20 C 4.787937 3.853598 3.152907 2.665626 1.472107 21 C 5.473351 4.790333 2.596709 1.470019 1.577046 22 C 6.611666 6.176022 3.880865 2.616201 2.672097 23 C 8.507391 8.406300 6.081962 4.784123 4.869902 24 C 8.798355 8.378461 6.035649 4.829424 4.724497 25 C 10.197686 9.648480 7.314641 6.184703 5.966093 26 C 11.283478 10.872618 8.496796 7.330632 7.183740 27 C 12.575694 12.064513 9.701476 8.582103 8.362391 28 C 12.883265 12.165424 9.875673 8.846306 8.508248 29 C 11.955082 11.094510 8.888470 7.933243 7.519082 30 C 10.589734 9.789810 7.559272 6.561999 6.185604 31 C 14.282480 13.504306 11.238013 10.244412 9.870482 32 H 1.080343 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071178 4.444129 34 H 5.140152 5.498983 4.171109 2.766752 2.224460 35 H 7.335203 6.905264 6.325662 5.357360 3.799883 36 H 5.941484 4.880474 2.758627 2.181823 2.210454 37 H 9.280180 9.329315 7.023679 5.723080 5.842969 38 H 11.212140 10.988961 8.597643 7.384302 7.353567 39 H 13.429306 13.006028 10.618736 9.477080 9.300840 40 H 12.384489 11.373783 9.273087 8.416224 7.922914 41 H 9.912769 8.976160 6.844146 5.936571 5.481726 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636024 2.650331 22 C 3.089256 4.138364 4.658954 4.589427 3.875578 23 C 4.716444 5.575389 6.319403 6.622356 6.135455 24 C 4.823238 5.569156 6.005646 6.185528 5.771769 25 C 6.079804 6.651006 6.899493 7.103568 6.838606 26 C 7.148197 7.703346 8.065804 8.383533 8.141324 27 C 8.356176 8.808256 9.037652 9.355383 9.204798 28 C 8.637569 8.994318 8.998000 9.221580 9.153044 29 C 7.788337 8.122640 7.979102 8.084418 8.025660 30 C 6.477109 6.911300 6.863638 6.943109 6.785710 31 C 10.003800 10.288796 10.209227 10.437039 10.436848 32 H 5.549824 6.165062 6.837413 6.435413 5.622487 33 H 5.552826 6.155693 6.029563 4.912446 3.901327 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088550 2.162303 3.331274 36 H 3.477960 4.390089 4.380179 3.704262 2.727365 37 H 5.537899 6.339843 7.173452 7.582867 7.140237 38 H 7.195963 7.822383 8.368442 8.753595 8.450841 39 H 9.216486 9.667496 9.969046 10.346974 10.199044 40 H 8.287923 8.536681 8.212647 8.232568 8.247290 41 H 5.932906 6.345766 6.148174 6.087719 5.926992 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670776 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722884 3.020652 2.507198 1.401372 27 C 7.285086 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207410 4.267471 2.792395 29 C 6.488828 5.518160 4.955097 3.765076 2.422232 30 C 5.126980 4.131840 3.774126 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230389 32 H 6.299055 7.326566 9.052297 9.464433 10.893420 33 H 5.004858 6.456661 8.791255 8.601193 9.775385 34 H 2.959508 3.056494 4.259525 4.668598 6.013108 35 H 4.878539 5.282698 6.697706 6.297070 7.005700 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212839 2.945393 38 H 6.296659 4.842521 2.719415 2.734978 2.162685 39 H 8.230248 6.869656 5.065786 4.654203 3.406304 40 H 6.950416 6.155820 5.898598 4.635086 3.406621 41 H 4.470071 3.733627 4.042123 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201088 7.347406 43 H 3.086802 4.116132 6.092355 6.138933 7.417108 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916729 13.236444 13.617329 12.743338 11.368024 33 H 11.057317 12.179716 12.161528 11.017362 9.768127 34 H 6.935297 8.214592 8.668394 7.962408 6.634532 35 H 8.117063 8.972767 8.855273 7.858210 6.869945 36 H 6.270225 7.334689 7.315592 6.227794 4.936435 37 H 2.909427 4.244467 5.282992 5.313724 4.315791 38 H 1.084509 2.132990 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147391 1.083391 42 H 8.611520 9.726677 9.747607 8.659272 7.390402 43 H 8.515231 9.731375 9.979213 9.069504 7.753416 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064665 5.530128 6.128884 0.000000 35 H 9.980292 7.868242 7.020514 4.186041 0.000000 36 H 8.634863 6.864895 4.859385 3.970499 5.126497 37 H 6.625216 9.746624 9.768516 4.953104 7.493744 38 H 4.586469 11.771447 11.271204 6.822254 8.481125 39 H 2.674091 14.050146 13.159937 8.994172 9.885314 40 H 2.674128 13.217754 11.199162 8.582325 8.028603 41 H 4.600057 10.739613 8.883784 6.241436 6.196249 42 H 11.056250 5.194190 2.568072 4.799454 6.245794 43 H 11.341544 4.809062 3.515606 4.756480 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621952 2.243506 0.000000 39 H 8.335009 4.695118 2.459678 0.000000 40 H 6.548330 6.336481 4.959114 4.301788 0.000000 41 H 4.130472 4.790716 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843322 10.695898 8.924280 43 H 3.240738 6.969161 8.548052 10.602336 9.506751 41 42 43 41 H 0.000000 42 H 6.570595 0.000000 43 H 7.122725 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276215 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2473033351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000007 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2452 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1081 352. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000063 -0.000000104 -0.000001087 2 9 0.000000066 0.000001540 0.000000041 3 9 0.000000087 0.000001326 0.000001004 4 8 -0.000000024 0.000000976 -0.000000828 5 1 -0.000000001 0.000001292 -0.000001065 6 7 0.000000093 0.000002556 0.000000152 7 7 0.000000100 0.000001957 -0.000000671 8 7 0.000000081 0.000001682 -0.000000105 9 7 -0.000000086 -0.000000748 -0.000000014 10 7 -0.000000165 -0.000003900 0.000000722 11 6 0.000000102 0.000002514 -0.000000625 12 6 0.000000187 0.000002124 0.000000278 13 6 0.000000020 0.000000996 -0.000000093 14 6 0.000000064 0.000000711 -0.000000248 15 6 0.000000075 0.000001039 0.000000146 16 6 0.000000132 0.000001048 -0.000000021 17 6 0.000000052 0.000001409 0.000000351 18 6 0.000000204 0.000001230 0.000000946 19 6 0.000000291 0.000001307 0.000001206 20 6 0.000000142 0.000001104 0.000000792 21 6 0.000000020 0.000000243 -0.000000010 22 6 -0.000000014 -0.000000246 -0.000000336 23 6 -0.000000143 -0.000000820 -0.000000959 24 6 -0.000000110 -0.000001090 -0.000000389 25 6 -0.000000122 -0.000001690 -0.000000145 26 6 -0.000000163 -0.000002054 -0.000000562 27 6 -0.000000194 -0.000002715 -0.000000385 28 6 -0.000000147 -0.000002860 0.000000286 29 6 -0.000000052 -0.000002400 0.000000666 30 6 -0.000000080 -0.000001892 0.000000443 31 6 -0.000000188 -0.000003241 0.000000726 32 1 0.000000117 0.000002917 -0.000000846 33 1 0.000000164 0.000001939 0.000000671 34 1 0.000000002 0.000001043 -0.000000551 35 1 0.000000146 0.000001229 0.000001217 36 1 0.000000023 0.000000050 0.000000407 37 1 -0.000000189 -0.000001066 -0.000001358 38 1 -0.000000246 -0.000002013 -0.000001049 39 1 -0.000000277 -0.000002979 -0.000000595 40 1 -0.000000022 -0.000002495 0.000001222 41 1 0.000000001 -0.000001520 0.000000774 42 1 0.000000076 0.000000844 0.000000345 43 1 0.000000042 0.000000756 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003900 RMS 0.000001117 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 0.000000042 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 106 108 113 114 199 DE= -2.27D-12 DEPred=-1.01D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00252 0.00316 0.00346 0.00705 Eigenvalues --- 0.00998 0.01351 0.01541 0.01619 0.01764 Eigenvalues --- 0.01814 0.01871 0.01941 0.01994 0.02058 Eigenvalues --- 0.02094 0.02127 0.02143 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02240 0.02292 0.02352 Eigenvalues --- 0.02522 0.02549 0.02637 0.02773 0.02915 Eigenvalues --- 0.03084 0.03575 0.04266 0.05281 0.05684 Eigenvalues --- 0.05898 0.05937 0.06703 0.06869 0.07593 Eigenvalues --- 0.07837 0.08696 0.09176 0.10455 0.12371 Eigenvalues --- 0.13041 0.13798 0.14481 0.14756 0.15749 Eigenvalues --- 0.15962 0.15980 0.16003 0.16038 0.16090 Eigenvalues --- 0.16132 0.17437 0.18589 0.20114 0.20809 Eigenvalues --- 0.21985 0.22095 0.22628 0.23144 0.23521 Eigenvalues --- 0.23939 0.24293 0.24556 0.24842 0.25015 Eigenvalues --- 0.25963 0.26756 0.27183 0.27446 0.28869 Eigenvalues --- 0.29975 0.30727 0.31240 0.32006 0.32689 Eigenvalues --- 0.33164 0.34449 0.34460 0.34739 0.34929 Eigenvalues --- 0.35073 0.35301 0.35407 0.35461 0.35466 Eigenvalues --- 0.35511 0.35678 0.35718 0.35829 0.35953 Eigenvalues --- 0.36203 0.37677 0.40114 0.40648 0.42210 Eigenvalues --- 0.42532 0.45267 0.45814 0.45904 0.45972 Eigenvalues --- 0.47565 0.47793 0.47998 0.50359 0.50605 Eigenvalues --- 0.51403 0.51973 0.52116 0.53300 0.54161 Eigenvalues --- 0.55365 0.56552 0.57650 0.59945 0.63390 Eigenvalues --- 0.65081 0.71692 1.31185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.87780864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03480 0.96520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 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0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.851221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636775 5.304928 7.292586 2 9 0 -1.112305 7.929037 3.839554 3 9 0 3.889953 9.619455 3.879541 4 8 0 3.111853 5.625453 4.902888 5 1 0 3.255935 5.387751 3.965285 6 7 0 5.261706 7.451476 0.951941 7 7 0 4.353223 6.048862 2.459981 8 7 0 4.952824 7.085639 3.083790 9 7 0 2.052627 7.543062 8.479017 10 7 0 -0.385661 9.409267 15.450050 11 6 0 4.561698 6.314288 1.182968 12 6 0 5.485952 7.911049 2.171181 13 6 0 4.938222 7.172743 4.536001 14 6 0 3.537386 6.927698 5.062587 15 6 0 2.418964 8.007007 4.925722 16 6 0 1.062353 7.513019 4.591916 17 6 0 0.117078 8.365641 4.152935 18 6 0 0.347567 9.796765 4.257150 19 6 0 1.635751 10.182295 4.203017 20 6 0 2.660534 9.346067 4.363885 21 6 0 3.072397 7.578960 6.295712 22 6 0 2.291708 6.919484 7.363180 23 6 0 1.000664 5.525898 8.868876 24 6 0 1.320316 6.766172 9.349993 25 6 0 0.952465 7.318226 10.667605 26 6 0 0.309150 6.531072 11.632165 27 6 0 -0.038355 7.064049 12.863099 28 6 0 0.260194 8.402478 13.146038 29 6 0 0.906487 9.198336 12.194130 30 6 0 1.248295 8.654694 10.964906 31 6 0 -0.097579 8.960142 14.422297 32 1 0 4.195801 5.665600 0.400367 33 1 0 6.012083 8.815939 2.438677 34 1 0 0.832061 6.462217 4.716958 35 1 0 -0.482237 10.433434 4.558845 36 1 0 3.700050 8.372140 6.689695 37 1 0 0.432955 4.739054 9.343474 38 1 0 0.080852 5.490754 11.427767 39 1 0 -0.535636 6.451482 13.606519 40 1 0 1.135624 10.233674 12.420227 41 1 0 1.748367 9.261549 10.219660 42 1 0 5.324491 8.148032 4.821136 43 1 0 5.582410 6.391112 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134863 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826526 4.927544 4.195799 0.000000 5 H 3.701280 5.055241 4.279796 0.977938 0.000000 6 N 7.612593 7.013872 3.892644 4.854504 4.166812 7 N 5.593442 5.942246 3.870259 2.772736 1.976625 8 N 5.646333 6.169950 2.860618 2.971604 2.557203 9 N 2.567059 5.629421 5.370508 4.193791 5.144618 10 N 9.353077 11.727007 12.337006 11.738504 12.701718 11 C 6.848460 6.469867 4.318202 4.051462 3.210105 12 C 6.916417 6.805938 2.895575 4.280481 3.815602 13 C 4.689034 6.137255 2.741570 2.421638 2.518333 14 C 3.349418 4.911020 2.961327 1.379283 1.911733 15 C 3.676289 3.695362 2.420391 2.480407 2.912639 16 C 3.535427 2.338431 3.597203 2.803580 3.117889 17 C 4.640566 1.341720 3.985145 4.127922 4.330759 18 C 5.572479 2.407077 3.566865 5.045602 5.289914 19 C 5.773573 3.572266 2.345817 4.840816 5.066475 20 C 5.094720 4.064138 1.349371 3.786447 4.022642 21 C 2.868099 4.864874 3.266481 2.399522 3.204057 22 C 1.743763 5.002244 4.688280 2.898308 3.849887 23 C 1.714104 5.961022 7.070973 4.494006 5.399123 24 C 2.543285 6.134723 6.683569 4.928243 5.885724 25 C 3.989035 7.159514 7.746115 6.384387 7.345325 26 C 4.700847 8.043608 9.080938 7.345642 8.292875 27 C 6.077103 9.128304 10.132424 8.680917 9.635010 28 C 6.764073 9.419052 10.026173 9.153870 10.116781 29 C 6.302149 8.688244 8.843687 8.413759 9.367730 30 C 4.985758 7.541197 7.623091 7.028315 7.981118 31 C 8.197643 10.681165 11.290917 10.584883 11.548036 32 H 7.360801 6.717675 5.275525 4.631334 3.697187 33 H 7.418285 7.314777 2.687966 4.966173 4.656110 34 H 2.936110 2.588813 4.474385 2.435611 2.755841 35 H 6.185881 2.680741 4.498896 6.012697 6.307548 36 H 3.745446 5.610562 3.080393 3.329105 4.065247 37 H 2.444491 6.546522 8.100846 5.261274 6.108596 38 H 4.422120 8.059145 9.409098 7.195774 8.110512 39 H 6.774932 9.894913 11.146120 9.473104 10.414458 40 H 7.129964 9.164741 8.994827 9.036125 9.973201 41 H 4.922912 7.117920 6.701612 6.583946 7.509746 42 H 5.271675 6.514892 2.260439 3.356464 3.553950 43 H 4.716612 6.957899 3.798358 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614693 6.142381 0.000000 10 N 15.681864 14.229941 13.668322 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414437 12 C 1.322135 2.198687 1.341038 7.191100 14.596193 13 C 3.609407 2.432116 1.454894 4.900119 12.347559 14 C 4.488322 2.865572 2.438041 3.775602 11.377516 15 C 4.917391 3.695344 3.265283 3.602132 10.981518 16 C 5.557677 4.185538 4.194384 4.011370 11.117174 17 C 6.127745 5.116492 5.115263 4.810194 11.356351 18 C 6.369737 5.772510 5.471322 5.080410 11.223582 19 C 5.583406 5.244816 4.673855 5.042173 11.453359 20 C 4.690088 4.166726 3.464501 4.533728 11.497232 21 C 5.776263 4.323720 3.754439 2.409987 9.955404 22 C 7.085752 5.389729 5.042055 1.300424 8.874953 23 C 9.194682 7.251694 7.177713 2.308152 7.766228 24 C 9.302229 7.562097 7.249998 1.377838 6.863454 25 C 10.629272 8.974493 8.577366 2.459843 5.388396 26 C 11.808562 10.035737 9.744022 3.742483 4.831461 27 C 13.042869 11.337611 10.979399 4.880762 3.508986 28 C 13.214216 11.682645 11.180504 5.072721 2.596002 29 C 12.182211 10.795964 10.189927 4.225593 3.509295 30 C 10.854246 9.421501 8.848585 2.839423 4.832774 31 C 14.575613 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170894 33 H 2.152953 3.226296 2.128882 7.333704 14.511340 34 H 5.897096 4.202784 4.476224 4.100133 11.196750 35 H 7.409096 6.856484 6.551595 5.490677 10.939679 36 H 6.017326 4.869778 4.028285 2.569639 9.721753 37 H 10.054446 8.029108 8.069654 3.351579 7.731190 38 H 11.850257 9.949162 9.792942 4.098169 5.634814 39 H 13.955196 12.178191 11.884997 5.846531 3.488494 40 H 12.501470 11.272626 10.566465 4.859365 3.489095 41 H 10.075243 8.793136 8.119345 2.464875 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131379 43 H 4.146459 2.795829 2.086341 5.124131 12.450983 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633013 4.123484 2.682264 1.560292 0.000000 16 C 5.030238 5.058321 3.891179 2.586488 1.481837 17 C 5.725679 5.740977 4.981283 3.820165 2.454485 18 C 6.271932 5.857490 5.295032 4.365229 2.817961 19 C 5.713435 4.910292 4.480469 3.866197 2.422313 20 C 4.787936 3.853597 3.152907 2.665627 1.472106 21 C 5.473350 4.790333 2.596709 1.470019 1.577046 22 C 6.611666 6.176022 3.880865 2.616201 2.672097 23 C 8.507391 8.406299 6.081962 4.784123 4.869902 24 C 8.798355 8.378461 6.035649 4.829424 4.724497 25 C 10.197685 9.648480 7.314642 6.184703 5.966093 26 C 11.283478 10.872619 8.496799 7.330633 7.183738 27 C 12.575694 12.064513 9.701479 8.582103 8.362389 28 C 12.883264 12.165423 9.875673 8.846306 8.508248 29 C 11.955082 11.094508 8.888467 7.933242 7.519083 30 C 10.589733 9.789808 7.559270 6.561998 6.185605 31 C 14.282480 13.504305 11.238013 10.244412 9.870481 32 H 1.080343 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071178 4.444127 34 H 5.140152 5.498982 4.171109 2.766752 2.224460 35 H 7.335202 6.905262 6.325662 5.357361 3.799883 36 H 5.941484 4.880473 2.758627 2.181823 2.210454 37 H 9.280179 9.329315 7.023679 5.723080 5.842969 38 H 11.212140 10.988963 8.597648 7.384304 7.353563 39 H 13.429305 13.006030 10.618739 9.477081 9.300837 40 H 12.384488 11.373780 9.273083 8.416222 7.922917 41 H 9.912768 8.976157 6.844141 5.936569 5.481730 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636025 2.650331 22 C 3.089255 4.138365 4.658954 4.589427 3.875578 23 C 4.716443 5.575389 6.319403 6.622356 6.135455 24 C 4.823237 5.569155 6.005646 6.185528 5.771769 25 C 6.079804 6.651006 6.899492 7.103567 6.838606 26 C 7.148191 7.703338 8.065797 8.383528 8.141321 27 C 8.356171 8.808249 9.037645 9.355379 9.204795 28 C 8.637569 8.994317 8.998000 9.221580 9.153044 29 C 7.788340 8.122645 7.979108 8.084423 8.025662 30 C 6.477113 6.911306 6.863646 6.943114 6.785713 31 C 10.003799 10.288795 10.209227 10.437039 10.436848 32 H 5.549824 6.165061 6.837412 6.435413 5.622487 33 H 5.552825 6.155691 6.029560 4.912444 3.901325 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380180 3.704262 2.727365 37 H 5.537899 6.339843 7.173453 7.582868 7.140237 38 H 7.195954 7.822370 8.368430 8.753586 8.450836 39 H 9.216479 9.667486 9.969035 10.346967 10.199040 40 H 8.287930 8.536691 8.212658 8.232576 8.247293 41 H 5.932914 6.345779 6.148189 6.087730 5.926997 42 H 4.315276 5.254617 5.273156 4.257594 2.956524 43 H 4.670776 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722885 3.020651 2.507198 1.401372 27 C 7.285086 5.974881 4.404462 3.778443 2.422091 28 C 7.450746 6.306169 5.207410 4.267472 2.792395 29 C 6.488827 5.518160 4.955097 3.765076 2.422232 30 C 5.126980 4.131840 3.774127 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230389 32 H 6.299055 7.326566 9.052296 9.464432 10.893419 33 H 5.004857 6.456660 8.791254 8.601193 9.775384 34 H 2.959508 3.056494 4.259524 4.668596 6.013106 35 H 4.878539 5.282699 6.697706 6.297071 7.005700 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296660 4.842522 2.719414 2.734978 2.162685 39 H 8.230249 6.869657 5.065786 4.654203 3.406304 40 H 6.950415 6.155819 5.898599 4.635086 3.406621 41 H 4.470070 3.733627 4.042124 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201089 7.347407 43 H 3.086803 4.116133 6.092355 6.138933 7.417109 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916728 13.236444 13.617329 12.743338 11.368024 33 H 11.057319 12.179717 12.161528 11.017359 9.768125 34 H 6.935292 8.214587 8.668393 7.962411 6.634536 35 H 8.117055 8.972760 8.855274 7.858219 6.869954 36 H 6.270227 7.334691 7.315592 6.227792 4.936432 37 H 2.909427 4.244467 5.282993 5.313725 4.315792 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611523 9.726680 9.747607 8.659269 7.390399 43 H 8.515236 9.731380 9.979213 9.069501 7.753413 31 32 33 34 35 31 C 0.000000 32 H 15.030025 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064664 5.530128 6.128883 0.000000 35 H 9.980293 7.868241 7.020512 4.186041 0.000000 36 H 8.634863 6.864895 4.859384 3.970499 5.126497 37 H 6.625217 9.746623 9.768515 4.953103 7.493745 38 H 4.586469 11.771446 11.271207 6.822244 8.481111 39 H 2.674091 14.050145 13.159938 8.994165 9.885302 40 H 2.674128 13.217754 11.199159 8.582330 8.028618 41 H 4.600057 10.739614 8.883780 6.241443 6.196268 42 H 11.056250 5.194190 2.568072 4.799454 6.245795 43 H 11.341544 4.809062 3.515607 4.756480 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621956 2.243504 0.000000 39 H 8.335011 4.695118 2.459678 0.000000 40 H 6.548326 6.336482 4.959114 4.301788 0.000000 41 H 4.130468 4.790718 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843328 10.695902 8.924275 43 H 3.240738 6.969161 8.548061 10.602343 9.506745 41 42 43 41 H 0.000000 42 H 6.570589 0.000000 43 H 7.122717 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2473500860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3251 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2633 638. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000081 -0.000000110 -0.000001087 2 9 0.000000083 0.000001544 0.000000045 3 9 0.000000111 0.000001322 0.000001003 4 8 -0.000000023 0.000000950 -0.000000846 5 1 -0.000000006 0.000001301 -0.000001039 6 7 0.000000126 0.000002576 0.000000108 7 7 0.000000066 0.000001981 -0.000000664 8 7 0.000000092 0.000001666 -0.000000122 9 7 -0.000000062 -0.000000736 -0.000000010 10 7 -0.000000179 -0.000003871 0.000000753 11 6 0.000000092 0.000002523 -0.000000589 12 6 0.000000193 0.000002097 0.000000279 13 6 0.000000026 0.000000999 -0.000000101 14 6 0.000000061 0.000000727 -0.000000248 15 6 0.000000085 0.000001001 0.000000166 16 6 0.000000105 0.000001063 -0.000000036 17 6 0.000000051 0.000001409 0.000000335 18 6 0.000000198 0.000001246 0.000000951 19 6 0.000000261 0.000001286 0.000001210 20 6 0.000000136 0.000001138 0.000000796 21 6 0.000000025 0.000000242 -0.000000001 22 6 -0.000000024 -0.000000243 -0.000000338 23 6 -0.000000151 -0.000000830 -0.000000978 24 6 -0.000000100 -0.000001104 -0.000000388 25 6 -0.000000120 -0.000001687 -0.000000156 26 6 -0.000000140 -0.000002090 -0.000000521 27 6 -0.000000144 -0.000002643 -0.000000326 28 6 -0.000000159 -0.000002829 0.000000330 29 6 -0.000000136 -0.000002420 0.000000709 30 6 -0.000000114 -0.000001847 0.000000448 31 6 -0.000000146 -0.000003334 0.000000574 32 1 0.000000109 0.000002924 -0.000000843 33 1 0.000000176 0.000001925 0.000000672 34 1 0.000000007 0.000001043 -0.000000554 35 1 0.000000158 0.000001217 0.000001222 36 1 0.000000026 0.000000048 0.000000405 37 1 -0.000000191 -0.000001061 -0.000001360 38 1 -0.000000199 -0.000002026 -0.000001033 39 1 -0.000000225 -0.000002994 -0.000000594 40 1 -0.000000066 -0.000002495 0.000001189 41 1 -0.000000037 -0.000001507 0.000000747 42 1 0.000000077 0.000000841 0.000000348 43 1 0.000000035 0.000000757 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003871 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000033 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 106 108 113 114 200 DE= -1.32D-11 DEPred=-7.85D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00018 0.00239 0.00288 0.00315 0.00734 Eigenvalues --- 0.01016 0.01352 0.01539 0.01611 0.01769 Eigenvalues --- 0.01818 0.01887 0.01945 0.01997 0.02057 Eigenvalues --- 0.02093 0.02124 0.02144 0.02155 0.02175 Eigenvalues --- 0.02194 0.02206 0.02241 0.02293 0.02359 Eigenvalues --- 0.02547 0.02548 0.02634 0.02824 0.02939 Eigenvalues --- 0.03049 0.03553 0.04173 0.05356 0.05708 Eigenvalues --- 0.05905 0.05934 0.06697 0.06872 0.07586 Eigenvalues --- 0.07845 0.08653 0.09225 0.10509 0.12411 Eigenvalues --- 0.12972 0.13882 0.14545 0.14766 0.15752 Eigenvalues --- 0.15960 0.15985 0.16003 0.16038 0.16099 Eigenvalues --- 0.16133 0.17432 0.18589 0.20109 0.20830 Eigenvalues --- 0.21988 0.22109 0.22618 0.23127 0.23547 Eigenvalues --- 0.23961 0.24291 0.24548 0.24855 0.24993 Eigenvalues --- 0.25983 0.26596 0.27141 0.27515 0.28849 Eigenvalues --- 0.29969 0.30812 0.31158 0.32008 0.32822 Eigenvalues --- 0.33148 0.34417 0.34488 0.34755 0.34939 Eigenvalues --- 0.35073 0.35298 0.35397 0.35449 0.35466 Eigenvalues --- 0.35510 0.35676 0.35719 0.35826 0.35954 Eigenvalues --- 0.36203 0.37701 0.39950 0.41246 0.42095 Eigenvalues --- 0.42535 0.45293 0.45802 0.45969 0.46083 Eigenvalues --- 0.47480 0.47878 0.47922 0.50380 0.50757 Eigenvalues --- 0.51268 0.52027 0.52059 0.53462 0.54125 Eigenvalues --- 0.55279 0.56569 0.58044 0.59896 0.64013 Eigenvalues --- 0.66053 0.74567 1.31708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.59395871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55014 0.44986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.400886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636774 5.304929 7.292585 2 9 0 -1.112306 7.929042 3.839556 3 9 0 3.889955 9.619454 3.879539 4 8 0 3.111852 5.625454 4.902888 5 1 0 3.255934 5.387751 3.965285 6 7 0 5.261706 7.451473 0.951942 7 7 0 4.353225 6.048858 2.459982 8 7 0 4.952824 7.085637 3.083791 9 7 0 2.052626 7.543063 8.479016 10 7 0 -0.385661 9.409265 15.450051 11 6 0 4.561700 6.314285 1.182969 12 6 0 5.485952 7.911047 2.171181 13 6 0 4.938222 7.172741 4.536002 14 6 0 3.537386 6.927697 5.062587 15 6 0 2.418964 8.007008 4.925721 16 6 0 1.062353 7.513022 4.591917 17 6 0 0.117078 8.365645 4.152936 18 6 0 0.347569 9.796768 4.257150 19 6 0 1.635753 10.182296 4.203016 20 6 0 2.660536 9.346067 4.363884 21 6 0 3.072397 7.578961 6.295712 22 6 0 2.291707 6.919485 7.363179 23 6 0 1.000663 5.525899 8.868875 24 6 0 1.320315 6.766173 9.349992 25 6 0 0.952465 7.318226 10.667605 26 6 0 0.309156 6.531069 11.632167 27 6 0 -0.038349 7.064046 12.863101 28 6 0 0.260194 8.402476 13.146038 29 6 0 0.906480 9.198338 12.194128 30 6 0 1.248288 8.654696 10.964904 31 6 0 -0.097579 8.960141 14.422298 32 1 0 4.195804 5.665596 0.400367 33 1 0 6.012080 8.815939 2.438676 34 1 0 0.832059 6.462220 4.716959 35 1 0 -0.482234 10.433439 4.558845 36 1 0 3.700050 8.372140 6.689695 37 1 0 0.432953 4.739055 9.343473 38 1 0 0.080864 5.490750 11.427771 39 1 0 -0.535625 6.451477 13.606523 40 1 0 1.135613 10.233677 12.420223 41 1 0 1.748356 9.261553 10.219656 42 1 0 5.324491 8.148030 4.821136 43 1 0 5.582409 6.391110 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134863 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826525 4.927545 4.195798 0.000000 5 H 3.701279 5.055243 4.279795 0.977938 0.000000 6 N 7.612592 7.013873 3.892643 4.854503 4.166811 7 N 5.593442 5.942251 3.870260 2.772737 1.976625 8 N 5.646332 6.169952 2.860617 2.971604 2.557203 9 N 2.567059 5.629420 5.370509 4.193791 5.144618 10 N 9.353077 11.727005 12.337009 11.738504 12.701718 11 C 6.848460 6.469871 4.318203 4.051462 3.210104 12 C 6.916415 6.805939 2.895573 4.280480 3.815601 13 C 4.689033 6.137256 2.741570 2.421638 2.518333 14 C 3.349417 4.911021 2.961327 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480407 2.912639 16 C 3.535427 2.338431 3.597203 2.803580 3.117891 17 C 4.640566 1.341720 3.985145 4.127923 4.330760 18 C 5.572480 2.407077 3.566865 5.045602 5.289915 19 C 5.773573 3.572267 2.345816 4.840816 5.066475 20 C 5.094720 4.064138 1.349370 3.786447 4.022642 21 C 2.868098 4.864873 3.266482 2.399522 3.204057 22 C 1.743764 5.002243 4.688280 2.898308 3.849887 23 C 1.714104 5.961022 7.070974 4.494005 5.399123 24 C 2.543285 6.134722 6.683570 4.928243 5.885723 25 C 3.989035 7.159513 7.746117 6.384387 7.345325 26 C 4.700847 8.043611 9.080940 7.345641 8.292874 27 C 6.077103 9.128306 10.132426 8.680916 9.635009 28 C 6.764073 9.419050 10.026176 9.153870 10.116781 29 C 6.302149 8.688238 8.843689 8.413759 9.367730 30 C 4.985758 7.541191 7.623093 7.028315 7.981118 31 C 8.197643 10.681164 11.290920 10.584883 11.548036 32 H 7.360800 6.717681 5.275526 4.631334 3.697187 33 H 7.418283 7.314775 2.687962 4.966172 4.656109 34 H 2.936110 2.588813 4.474385 2.435611 2.755842 35 H 6.185882 2.680741 4.498896 6.012698 6.307549 36 H 3.745446 5.610561 3.080395 3.329106 4.065247 37 H 2.444491 6.546522 8.100847 5.261273 6.108595 38 H 4.422120 8.059152 9.409100 7.195772 8.110510 39 H 6.774932 9.894918 11.146122 9.473102 10.414457 40 H 7.129964 9.164733 8.994829 9.036126 9.973202 41 H 4.922912 7.117910 6.701613 6.583947 7.509747 42 H 5.271674 6.514892 2.260439 3.356464 3.553950 43 H 4.716611 6.957900 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614694 6.142381 0.000000 10 N 15.681864 14.229942 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414438 12 C 1.322135 2.198687 1.341038 7.191100 14.596193 13 C 3.609407 2.432116 1.454894 4.900119 12.347560 14 C 4.488321 2.865572 2.438041 3.775602 11.377516 15 C 4.917390 3.695347 3.265284 3.602132 10.981519 16 C 5.557677 4.185542 4.194385 4.011370 11.117174 17 C 6.127747 5.116497 5.115265 4.810193 11.356350 18 C 6.369737 5.772514 5.471323 5.080410 11.223583 19 C 5.583405 5.244819 4.673855 5.042173 11.453361 20 C 4.690088 4.166728 3.464501 4.533728 11.497234 21 C 5.776263 4.323720 3.754439 2.409987 9.955405 22 C 7.085751 5.389730 5.042055 1.300424 8.874953 23 C 9.194681 7.251694 7.177713 2.308152 7.766228 24 C 9.302228 7.562098 7.249997 1.377838 6.863454 25 C 10.629272 8.974493 8.577366 2.459843 5.388396 26 C 11.808561 10.035736 9.744021 3.742483 4.831461 27 C 13.042868 11.337611 10.979398 4.880762 3.508986 28 C 13.214217 11.682646 11.180504 5.072721 2.596002 29 C 12.182212 10.795965 10.189929 4.225593 3.509295 30 C 10.854247 9.421503 8.848586 2.839423 4.832774 31 C 14.575614 13.091303 12.553170 6.477198 1.158007 32 H 2.151683 2.100877 3.128955 8.566368 16.170895 33 H 2.152953 3.226296 2.128882 7.333703 14.511340 34 H 5.897097 4.202788 4.476225 4.100132 11.196749 35 H 7.409097 6.856488 6.551596 5.490677 10.939681 36 H 6.017326 4.869779 4.028285 2.569639 9.721754 37 H 10.054445 8.029107 8.069653 3.351579 7.731189 38 H 11.850256 9.949160 9.792939 4.098168 5.634815 39 H 13.955195 12.178191 11.884996 5.846531 3.488494 40 H 12.501471 11.272628 10.566467 4.859365 3.489095 41 H 10.075244 8.793139 8.119347 2.464876 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131380 43 H 4.146459 2.795828 2.086341 5.124131 12.450982 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622722 1.516470 0.000000 15 C 4.633015 4.123483 2.682264 1.560292 0.000000 16 C 5.030241 5.058321 3.891179 2.586488 1.481838 17 C 5.725683 5.740977 4.981284 3.820165 2.454485 18 C 6.271935 5.857489 5.295032 4.365229 2.817961 19 C 5.713437 4.910290 4.480468 3.866197 2.422313 20 C 4.787938 3.853596 3.152907 2.665626 1.472106 21 C 5.473351 4.790332 2.596709 1.470019 1.577046 22 C 6.611666 6.176021 3.880865 2.616201 2.672097 23 C 8.507390 8.406298 6.081961 4.784123 4.869902 24 C 8.798355 8.378460 6.035648 4.829424 4.724497 25 C 10.197685 9.648479 7.314642 6.184703 5.966093 26 C 11.283478 10.872617 8.496797 7.330632 7.183739 27 C 12.575694 12.064512 9.701477 8.582103 8.362390 28 C 12.883265 12.165423 9.875673 8.846306 8.508249 29 C 11.955083 11.094509 8.888469 7.933243 7.519083 30 C 10.589734 9.789809 7.559271 6.561999 6.185605 31 C 14.282481 13.504305 11.238013 10.244412 9.870482 32 H 1.080343 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872637 4.071177 4.444125 34 H 5.140154 5.498982 4.171110 2.766753 2.224460 35 H 7.335205 6.905261 6.325662 5.357361 3.799883 36 H 5.941485 4.880473 2.758627 2.181824 2.210454 37 H 9.280179 9.329314 7.023678 5.723079 5.842969 38 H 11.212139 10.988961 8.597645 7.384302 7.353565 39 H 13.429305 13.006028 10.618737 9.477080 9.300838 40 H 12.384490 11.373782 9.273085 8.416224 7.922916 41 H 9.912770 8.976159 6.844144 5.936570 5.481728 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636025 2.650331 22 C 3.089255 4.138364 4.658954 4.589427 3.875579 23 C 4.716443 5.575389 6.319404 6.622357 6.135455 24 C 4.823236 5.569155 6.005646 6.185528 5.771769 25 C 6.079803 6.651005 6.899493 7.103568 6.838607 26 C 7.148193 7.703341 8.065801 8.383532 8.141323 27 C 8.356172 8.808252 9.037649 9.355382 9.204797 28 C 8.637568 8.994316 8.998001 9.221581 9.153045 29 C 7.788337 8.122641 7.979106 8.084422 8.025662 30 C 6.477110 6.911302 6.863642 6.943113 6.785713 31 C 10.003799 10.288795 10.209228 10.437041 10.436849 32 H 5.549828 6.165067 6.837417 6.435416 5.622489 33 H 5.552823 6.155689 6.029557 4.912440 3.901322 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380179 3.704262 2.727365 37 H 5.537899 6.339843 7.173454 7.582869 7.140238 38 H 7.195957 7.822375 8.368436 8.753591 8.450839 39 H 9.216482 9.667490 9.969041 10.346972 10.199043 40 H 8.287926 8.536685 8.212653 8.232574 8.247293 41 H 5.932909 6.345771 6.148182 6.087726 5.926996 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722884 3.020651 2.507197 1.401372 27 C 7.285086 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207410 4.267471 2.792395 29 C 6.488828 5.518160 4.955097 3.765076 2.422232 30 C 5.126981 4.131840 3.774126 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230390 32 H 6.299055 7.326566 9.052296 9.464433 10.893420 33 H 5.004856 6.456659 8.791253 8.601191 9.775383 34 H 2.959508 3.056493 4.259523 4.668595 6.013105 35 H 4.878540 5.282699 6.697708 6.297072 7.005702 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212839 2.945393 38 H 6.296659 4.842522 2.719414 2.734978 2.162685 39 H 8.230249 6.869657 5.065786 4.654203 3.406304 40 H 6.950416 6.155820 5.898598 4.635086 3.406621 41 H 4.470071 3.733627 4.042124 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201088 7.347407 43 H 3.086802 4.116132 6.092354 6.138932 7.417108 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916728 13.236444 13.617330 12.743340 11.368025 33 H 11.057317 12.179715 12.161527 11.017360 9.768125 34 H 6.935292 8.214587 8.668391 7.962408 6.634532 35 H 8.117061 8.972765 8.855275 7.858216 6.869951 36 H 6.270226 7.334690 7.315593 6.227794 4.936434 37 H 2.909427 4.244466 5.282992 5.313724 4.315791 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611521 9.726679 9.747607 8.659271 7.390401 43 H 8.515233 9.731377 9.979213 9.069503 7.753415 31 32 33 34 35 31 C 0.000000 32 H 15.030027 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064663 5.530131 6.128881 0.000000 35 H 9.980294 7.868246 7.020508 4.186041 0.000000 36 H 8.634864 6.864896 4.859383 3.970498 5.126497 37 H 6.625216 9.746623 9.768514 4.953102 7.493747 38 H 4.586469 11.771445 11.271203 6.822247 8.481120 39 H 2.674091 14.050145 13.159936 8.994167 9.885310 40 H 2.674128 13.217756 11.199161 8.582326 8.028612 41 H 4.600057 10.739615 8.883781 6.241438 6.196260 42 H 11.056251 5.194190 2.568072 4.799454 6.245794 43 H 11.341544 4.809062 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621954 2.243504 0.000000 39 H 8.335010 4.695118 2.459678 0.000000 40 H 6.548329 6.336481 4.959114 4.301788 0.000000 41 H 4.130471 4.790717 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843324 10.695900 8.924279 43 H 3.240737 6.969160 8.548055 10.602339 9.506748 41 42 43 41 H 0.000000 42 H 6.570593 0.000000 43 H 7.122721 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2473320437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2138 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2043 1753. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000000102 -0.000001063 2 9 0.000000109 0.000001543 0.000000060 3 9 0.000000121 0.000001336 0.000001012 4 8 -0.000000026 0.000000946 -0.000000824 5 1 0.000000006 0.000001304 -0.000001046 6 7 0.000000134 0.000002557 0.000000078 7 7 0.000000055 0.000002017 -0.000000667 8 7 0.000000092 0.000001639 -0.000000141 9 7 -0.000000019 -0.000000731 -0.000000061 10 7 -0.000000189 -0.000003858 0.000000772 11 6 0.000000083 0.000002536 -0.000000579 12 6 0.000000203 0.000002078 0.000000302 13 6 0.000000037 0.000000989 -0.000000110 14 6 0.000000040 0.000000753 -0.000000276 15 6 0.000000056 0.000000966 0.000000181 16 6 0.000000091 0.000001090 -0.000000053 17 6 0.000000103 0.000001417 0.000000292 18 6 0.000000153 0.000001214 0.000000967 19 6 0.000000198 0.000001290 0.000001202 20 6 0.000000191 0.000001145 0.000000793 21 6 -0.000000001 0.000000233 0.000000050 22 6 -0.000000025 -0.000000231 -0.000000315 23 6 -0.000000140 -0.000000880 -0.000000975 24 6 -0.000000117 -0.000001107 -0.000000426 25 6 -0.000000110 -0.000001685 -0.000000155 26 6 -0.000000233 -0.000002098 -0.000000490 27 6 -0.000000175 -0.000002509 -0.000000312 28 6 -0.000000182 -0.000002787 0.000000415 29 6 -0.000000137 -0.000002500 0.000000836 30 6 -0.000000042 -0.000001805 0.000000504 31 6 -0.000000078 -0.000003429 0.000000356 32 1 0.000000101 0.000002929 -0.000000847 33 1 0.000000187 0.000001934 0.000000673 34 1 0.000000010 0.000001053 -0.000000555 35 1 0.000000176 0.000001211 0.000001230 36 1 0.000000038 0.000000043 0.000000407 37 1 -0.000000195 -0.000001068 -0.000001366 38 1 -0.000000242 -0.000002021 -0.000001054 39 1 -0.000000257 -0.000002985 -0.000000636 40 1 -0.000000028 -0.000002524 0.000001180 41 1 0.000000000 -0.000001513 0.000000750 42 1 0.000000089 0.000000843 0.000000343 43 1 0.000000016 0.000000766 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001117 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 0.000000043 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 106 108 113 114 201 DE= 2.27D-11 DEPred=-3.40D-12 R=-6.69D+00 Trust test=-6.69D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00052 0.00249 0.00300 0.00350 0.00702 Eigenvalues --- 0.00981 0.01354 0.01539 0.01619 0.01762 Eigenvalues --- 0.01816 0.01874 0.01944 0.01993 0.02059 Eigenvalues --- 0.02094 0.02126 0.02143 0.02154 0.02176 Eigenvalues --- 0.02195 0.02206 0.02241 0.02290 0.02346 Eigenvalues --- 0.02536 0.02551 0.02637 0.02783 0.02920 Eigenvalues --- 0.03091 0.03575 0.04248 0.05285 0.05675 Eigenvalues --- 0.05892 0.05936 0.06699 0.06868 0.07589 Eigenvalues --- 0.07846 0.08660 0.09190 0.10477 0.12353 Eigenvalues --- 0.13021 0.13903 0.14487 0.14795 0.15776 Eigenvalues --- 0.15959 0.15985 0.16004 0.16036 0.16098 Eigenvalues --- 0.16163 0.17447 0.18576 0.20128 0.20800 Eigenvalues --- 0.21981 0.22101 0.22630 0.23174 0.23519 Eigenvalues --- 0.23931 0.24294 0.24561 0.24836 0.25043 Eigenvalues --- 0.25972 0.26756 0.27213 0.27444 0.28905 Eigenvalues --- 0.29966 0.30755 0.31265 0.32000 0.32692 Eigenvalues --- 0.33163 0.34453 0.34484 0.34725 0.34931 Eigenvalues --- 0.35075 0.35300 0.35404 0.35461 0.35465 Eigenvalues --- 0.35512 0.35676 0.35735 0.35828 0.35957 Eigenvalues --- 0.36204 0.37687 0.39903 0.40813 0.42107 Eigenvalues --- 0.42535 0.45274 0.45823 0.45972 0.46135 Eigenvalues --- 0.47633 0.47760 0.48021 0.50341 0.50561 Eigenvalues --- 0.51440 0.52031 0.52052 0.53543 0.54128 Eigenvalues --- 0.55336 0.56767 0.57965 0.59963 0.63502 Eigenvalues --- 0.65424 0.71896 1.31438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.96522456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44931 0.55069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 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0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.812943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636777 5.304927 7.292587 2 9 0 -1.112304 7.929037 3.839555 3 9 0 3.889956 9.619453 3.879543 4 8 0 3.111853 5.625452 4.902888 5 1 0 3.255932 5.387751 3.965284 6 7 0 5.261705 7.451478 0.951941 7 7 0 4.353216 6.048866 2.459980 8 7 0 4.952823 7.085639 3.083790 9 7 0 2.052628 7.543062 8.479017 10 7 0 -0.385666 9.409268 15.450048 11 6 0 4.561691 6.314293 1.182967 12 6 0 5.485955 7.911048 2.171182 13 6 0 4.938222 7.172740 4.536001 14 6 0 3.537387 6.927696 5.062588 15 6 0 2.418965 8.007007 4.925723 16 6 0 1.062354 7.513019 4.591918 17 6 0 0.117079 8.365642 4.152936 18 6 0 0.347570 9.796765 4.257148 19 6 0 1.635753 10.182294 4.203016 20 6 0 2.660536 9.346066 4.363886 21 6 0 3.072399 7.578959 6.295713 22 6 0 2.291710 6.919483 7.363181 23 6 0 1.000666 5.525897 8.868877 24 6 0 1.320317 6.766171 9.349993 25 6 0 0.952466 7.318226 10.667605 26 6 0 0.309154 6.531071 11.632167 27 6 0 -0.038352 7.064048 12.863100 28 6 0 0.260192 8.402478 13.146037 29 6 0 0.906481 9.198338 12.194128 30 6 0 1.248291 8.654696 10.964904 31 6 0 -0.097583 8.960143 14.422296 32 1 0 4.195790 5.665608 0.400364 33 1 0 6.012090 8.815935 2.438678 34 1 0 0.832061 6.462218 4.716961 35 1 0 -0.482234 10.433435 4.558841 36 1 0 3.700052 8.372138 6.689696 37 1 0 0.432957 4.739053 9.343475 38 1 0 0.080861 5.490752 11.427771 39 1 0 -0.535630 6.451480 13.606521 40 1 0 1.135615 10.233677 12.420223 41 1 0 1.748360 9.261551 10.219657 42 1 0 5.324493 8.148029 4.821137 43 1 0 5.582410 6.391108 4.947675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826526 4.927543 4.195798 0.000000 5 H 3.701279 5.055237 4.279794 0.977938 0.000000 6 N 7.612593 7.013870 3.892643 4.854505 4.166813 7 N 5.593441 5.942237 3.870254 2.772736 1.976625 8 N 5.646332 6.169948 2.860616 2.971604 2.557204 9 N 2.567059 5.629421 5.370506 4.193791 5.144617 10 N 9.353077 11.727004 12.337005 11.738504 12.701717 11 C 6.848460 6.469859 4.318198 4.051462 3.210106 12 C 6.916417 6.805940 2.895576 4.280482 3.815604 13 C 4.689033 6.137254 2.741570 2.421638 2.518334 14 C 3.349417 4.911020 2.961327 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480407 2.912637 16 C 3.535427 2.338431 3.597203 2.803579 3.117886 17 C 4.640568 1.341720 3.985146 4.127921 4.330755 18 C 5.572482 2.407077 3.566865 5.045601 5.289911 19 C 5.773574 3.572267 2.345816 4.840816 5.066472 20 C 5.094721 4.064138 1.349370 3.786446 4.022640 21 C 2.868098 4.864874 3.266480 2.399522 3.204056 22 C 1.743763 5.002244 4.688279 2.898308 3.849886 23 C 1.714104 5.961024 7.070972 4.494006 5.399123 24 C 2.543285 6.134723 6.683568 4.928243 5.885723 25 C 3.989035 7.159513 7.746114 6.384387 7.345325 26 C 4.700847 8.043610 9.080937 7.345642 8.292875 27 C 6.077103 9.128305 10.132423 8.680917 9.635009 28 C 6.764073 9.419050 10.026172 9.153870 10.116781 29 C 6.302149 8.688239 8.843686 8.413759 9.367729 30 C 4.985758 7.541193 7.623090 7.028315 7.981117 31 C 8.197643 10.681163 11.290916 10.584883 11.548036 32 H 7.360800 6.717664 5.275520 4.631334 3.697187 33 H 7.418286 7.314782 2.687971 4.966174 4.656112 34 H 2.936110 2.588813 4.474386 2.435610 2.755839 35 H 6.185885 2.680740 4.498896 6.012697 6.307545 36 H 3.745446 5.610563 3.080392 3.329105 4.065246 37 H 2.444491 6.546523 8.100846 5.261273 6.108595 38 H 4.422120 8.059149 9.409098 7.195773 8.110511 39 H 6.774932 9.894916 11.146119 9.473103 10.414457 40 H 7.129964 9.164735 8.994825 9.036126 9.973201 41 H 4.922912 7.117914 6.701610 6.583947 7.509746 42 H 5.271674 6.514892 2.260439 3.356464 3.553950 43 H 4.716611 6.957898 3.798357 2.586868 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614691 6.142381 0.000000 10 N 15.681863 14.229939 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414435 12 C 1.322135 2.198687 1.341038 7.191101 14.596194 13 C 3.609407 2.432117 1.454894 4.900119 12.347561 14 C 4.488322 2.865570 2.438041 3.775602 11.377516 15 C 4.917390 3.695339 3.265283 3.602131 10.981516 16 C 5.557677 4.185532 4.194383 4.011369 11.117171 17 C 6.127743 5.116484 5.115261 4.810194 11.356348 18 C 6.369733 5.772501 5.471319 5.080411 11.223582 19 C 5.583402 5.244808 4.673852 5.042174 11.453358 20 C 4.690086 4.166720 3.464499 4.533728 11.497231 21 C 5.776263 4.323717 3.754439 2.409987 9.955405 22 C 7.085752 5.389727 5.042055 1.300424 8.874953 23 C 9.194682 7.251693 7.177713 2.308152 7.766228 24 C 9.302229 7.562096 7.249997 1.377838 6.863454 25 C 10.629272 8.974491 8.577366 2.459843 5.388396 26 C 11.808562 10.035735 9.744021 3.742483 4.831460 27 C 13.042868 11.337609 10.979399 4.880762 3.508986 28 C 13.214216 11.682643 11.180504 5.072721 2.596002 29 C 12.182211 10.795962 10.189928 4.225593 3.509295 30 C 10.854246 9.421500 8.848585 2.839423 4.832774 31 C 14.575613 13.091301 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170891 33 H 2.152953 3.226296 2.128883 7.333706 14.511343 34 H 5.897098 4.202780 4.476224 4.100131 11.196746 35 H 7.409092 6.856475 6.551592 5.490680 10.939681 36 H 6.017325 4.869776 4.028284 2.569639 9.721754 37 H 10.054447 8.029106 8.069654 3.351579 7.731189 38 H 11.850257 9.949160 9.792941 4.098169 5.634814 39 H 13.955196 12.178190 11.884997 5.846531 3.488494 40 H 12.501469 11.272624 10.566466 4.859365 3.489095 41 H 10.075243 8.793135 8.119346 2.464876 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131381 43 H 4.146459 2.795831 2.086341 5.124133 12.450986 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622723 1.516470 0.000000 15 C 4.633010 4.123485 2.682264 1.560292 0.000000 16 C 5.030234 5.058323 3.891179 2.586488 1.481837 17 C 5.725672 5.740978 4.981282 3.820165 2.454485 18 C 6.271923 5.857490 5.295031 4.365229 2.817961 19 C 5.713427 4.910292 4.480468 3.866198 2.422313 20 C 4.787931 3.853598 3.152907 2.665626 1.472106 21 C 5.473349 4.790333 2.596709 1.470019 1.577046 22 C 6.611665 6.176022 3.880865 2.616201 2.672097 23 C 8.507390 8.406300 6.081962 4.784123 4.869902 24 C 8.798353 8.378461 6.035649 4.829424 4.724497 25 C 10.197684 9.648480 7.314642 6.184703 5.966092 26 C 11.283477 10.872619 8.496799 7.330632 7.183737 27 C 12.575693 12.064514 9.701479 8.582103 8.362388 28 C 12.883263 12.165424 9.875674 8.846306 8.508247 29 C 11.955080 11.094509 8.888469 7.933243 7.519082 30 C 10.589731 9.789809 7.559272 6.561999 6.185604 31 C 14.282478 13.504306 11.238014 10.244412 9.870480 32 H 1.080343 3.137247 4.463871 4.874699 5.396121 33 H 3.152567 1.080367 2.872637 4.071180 4.444131 34 H 5.140150 5.498985 4.171109 2.766752 2.224460 35 H 7.335192 6.905262 6.325662 5.357361 3.799883 36 H 5.941483 4.880474 2.758627 2.181823 2.210454 37 H 9.280179 9.329315 7.023678 5.723080 5.842969 38 H 11.212139 10.988963 8.597647 7.384303 7.353563 39 H 13.429304 13.006030 10.618739 9.477080 9.300836 40 H 12.384486 11.373782 9.273085 8.416223 7.922915 41 H 9.912766 8.976159 6.844143 5.936570 5.481727 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901383 3.166770 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636026 2.650331 22 C 3.089255 4.138365 4.658956 4.589429 3.875578 23 C 4.716443 5.575390 6.319406 6.622358 6.135455 24 C 4.823236 5.569156 6.005648 6.185529 5.771769 25 C 6.079802 6.651005 6.899494 7.103568 6.838605 26 C 7.148191 7.703340 8.065801 8.383530 8.141321 27 C 8.356170 8.808250 9.037648 9.355381 9.204795 28 C 8.637566 8.994316 8.998001 9.221580 9.153043 29 C 7.788337 8.122642 7.979107 8.084422 8.025660 30 C 6.477110 6.911303 6.863644 6.943113 6.785711 31 C 10.003796 10.288793 10.209227 10.437039 10.436847 32 H 5.549817 6.165051 6.837400 6.435402 5.622479 33 H 5.552830 6.155696 6.029565 4.912449 3.901330 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727365 37 H 5.537899 6.339844 7.173455 7.582870 7.140237 38 H 7.195955 7.822373 8.368435 8.753590 8.450837 39 H 9.216479 9.667488 9.969039 10.346970 10.199040 40 H 8.287925 8.536686 8.212655 8.232573 8.247291 41 H 5.932910 6.345774 6.148185 6.087727 5.926995 42 H 4.315276 5.254618 5.273157 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722884 3.020651 2.507198 1.401372 27 C 7.285086 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207410 4.267471 2.792395 29 C 6.488827 5.518160 4.955097 3.765076 2.422232 30 C 5.126980 4.131840 3.774126 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230389 32 H 6.299052 7.326564 9.052295 9.464431 10.893417 33 H 5.004859 6.456662 8.791256 8.601194 9.775386 34 H 2.959507 3.056492 4.259522 4.668594 6.013104 35 H 4.878542 5.282702 6.697711 6.297075 7.005704 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296660 4.842522 2.719414 2.734978 2.162685 39 H 8.230249 6.869657 5.065786 4.654203 3.406304 40 H 6.950416 6.155820 5.898598 4.635086 3.406621 41 H 4.470071 3.733627 4.042124 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201089 7.347407 43 H 3.086803 4.116133 6.092355 6.138934 7.417111 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916726 13.236442 13.617326 12.743335 11.368021 33 H 11.057320 12.179718 12.161530 11.017362 9.768128 34 H 6.935290 8.214585 8.668389 7.962406 6.634531 35 H 8.117061 8.972765 8.855276 7.858218 6.869954 36 H 6.270226 7.334691 7.315593 6.227794 4.936434 37 H 2.909427 4.244466 5.282992 5.313724 4.315792 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611522 9.726680 9.747608 8.659271 7.390401 43 H 8.515236 9.731381 9.979216 9.069505 7.753417 31 32 33 34 35 31 C 0.000000 32 H 15.030022 0.000000 33 H 13.451988 4.168720 0.000000 34 H 10.064660 5.530124 6.128888 0.000000 35 H 9.980294 7.868228 7.020517 4.186041 0.000000 36 H 8.634864 6.864893 4.859386 3.970498 5.126500 37 H 6.625216 9.746623 9.768516 4.953101 7.493750 38 H 4.586469 11.771445 11.271207 6.822244 8.481119 39 H 2.674091 14.050143 13.159940 8.994164 9.885309 40 H 2.674128 13.217751 11.199163 8.582325 8.028615 41 H 4.600057 10.739611 8.883783 6.241437 6.196265 42 H 11.056251 5.194190 2.568072 4.799454 6.245796 43 H 11.341547 4.809064 3.515604 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621955 2.243504 0.000000 39 H 8.335011 4.695118 2.459678 0.000000 40 H 6.548328 6.336482 4.959114 4.301788 0.000000 41 H 4.130470 4.790717 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843326 10.695902 8.924278 43 H 3.240739 6.969161 8.548060 10.602343 9.506750 41 42 43 41 H 0.000000 42 H 6.570592 0.000000 43 H 7.122723 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475223735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1732. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1732. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2819 90. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.86D-09 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000140 -0.000001065 2 9 0.000000108 0.000001554 0.000000061 3 9 0.000000217 0.000001345 0.000000975 4 8 -0.000000024 0.000000909 -0.000000854 5 1 -0.000000001 0.000001301 -0.000001020 6 7 0.000000146 0.000002631 0.000000062 7 7 0.000000100 0.000001956 -0.000000660 8 7 0.000000085 0.000001680 -0.000000137 9 7 -0.000000042 -0.000000739 -0.000000056 10 7 -0.000000165 -0.000003878 0.000000726 11 6 0.000000098 0.000002518 -0.000000534 12 6 0.000000155 0.000002067 0.000000257 13 6 0.000000042 0.000000973 -0.000000115 14 6 0.000000044 0.000000786 -0.000000278 15 6 0.000000075 0.000000879 0.000000203 16 6 0.000000027 0.000001117 -0.000000066 17 6 0.000000141 0.000001387 0.000000318 18 6 0.000000194 0.000001268 0.000000983 19 6 0.000000100 0.000001312 0.000001174 20 6 0.000000129 0.000001132 0.000000840 21 6 -0.000000002 0.000000245 0.000000006 22 6 -0.000000027 -0.000000198 -0.000000280 23 6 -0.000000148 -0.000000873 -0.000000999 24 6 -0.000000099 -0.000001082 -0.000000407 25 6 -0.000000125 -0.000001685 -0.000000153 26 6 -0.000000171 -0.000002102 -0.000000545 27 6 -0.000000202 -0.000002735 -0.000000345 28 6 -0.000000138 -0.000002849 0.000000270 29 6 -0.000000054 -0.000002360 0.000000645 30 6 -0.000000077 -0.000001855 0.000000444 31 6 -0.000000202 -0.000003275 0.000000749 32 1 0.000000113 0.000002923 -0.000000841 33 1 0.000000170 0.000001923 0.000000675 34 1 0.000000020 0.000001073 -0.000000557 35 1 0.000000197 0.000001189 0.000001222 36 1 0.000000037 0.000000050 0.000000407 37 1 -0.000000188 -0.000001058 -0.000001359 38 1 -0.000000215 -0.000002005 -0.000001029 39 1 -0.000000246 -0.000002986 -0.000000589 40 1 -0.000000049 -0.000002492 0.000001207 41 1 -0.000000025 -0.000001515 0.000000763 42 1 0.000000079 0.000000845 0.000000352 43 1 0.000000022 0.000000763 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003878 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000019 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 106 108 113 114 202 DE= -1.32D-11 DEPred=-2.81D-12 R= 4.69D+00 Trust test= 4.69D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00041 0.00245 0.00302 0.00325 0.00716 Eigenvalues --- 0.01013 0.01349 0.01540 0.01615 0.01771 Eigenvalues --- 0.01815 0.01877 0.01945 0.01994 0.02057 Eigenvalues --- 0.02093 0.02126 0.02144 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02241 0.02293 0.02354 Eigenvalues --- 0.02537 0.02549 0.02636 0.02809 0.02926 Eigenvalues --- 0.03065 0.03563 0.04216 0.05322 0.05693 Eigenvalues --- 0.05899 0.05935 0.06701 0.06870 0.07590 Eigenvalues --- 0.07851 0.08684 0.09206 0.10477 0.12406 Eigenvalues --- 0.12990 0.13872 0.14502 0.14771 0.15759 Eigenvalues --- 0.15960 0.15984 0.16004 0.16038 0.16096 Eigenvalues --- 0.16143 0.17440 0.18583 0.20118 0.20816 Eigenvalues --- 0.21988 0.22095 0.22625 0.23152 0.23539 Eigenvalues --- 0.23946 0.24294 0.24556 0.24847 0.25021 Eigenvalues --- 0.25978 0.26707 0.27169 0.27489 0.28876 Eigenvalues --- 0.29970 0.30759 0.31206 0.32020 0.32759 Eigenvalues --- 0.33159 0.34445 0.34483 0.34746 0.34939 Eigenvalues --- 0.35074 0.35300 0.35404 0.35456 0.35466 Eigenvalues --- 0.35511 0.35676 0.35719 0.35828 0.35954 Eigenvalues --- 0.36204 0.37690 0.40009 0.41075 0.42140 Eigenvalues --- 0.42534 0.45290 0.45841 0.45969 0.46068 Eigenvalues --- 0.47571 0.47827 0.47953 0.50389 0.50684 Eigenvalues --- 0.51359 0.52020 0.52074 0.53485 0.54145 Eigenvalues --- 0.55332 0.56617 0.57869 0.59913 0.63801 Eigenvalues --- 0.65507 0.72980 1.31483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.91891895D-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: 1.06441 -0.06441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.191243D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636775 5.304928 7.292586 2 9 0 -1.112305 7.929039 3.839555 3 9 0 3.889956 9.619454 3.879543 4 8 0 3.111853 5.625453 4.902888 5 1 0 3.255935 5.387750 3.965285 6 7 0 5.261703 7.451476 0.951941 7 7 0 4.353225 6.048859 2.459982 8 7 0 4.952824 7.085638 3.083790 9 7 0 2.052627 7.543062 8.479017 10 7 0 -0.385663 9.409266 15.450050 11 6 0 4.561697 6.314287 1.182969 12 6 0 5.485949 7.911050 2.171181 13 6 0 4.938222 7.172741 4.536001 14 6 0 3.537387 6.927697 5.062588 15 6 0 2.418965 8.007008 4.925722 16 6 0 1.062354 7.513020 4.591917 17 6 0 0.117079 8.365643 4.152935 18 6 0 0.347569 9.796766 4.257149 19 6 0 1.635753 10.182296 4.203016 20 6 0 2.660536 9.346067 4.363885 21 6 0 3.072398 7.578960 6.295713 22 6 0 2.291709 6.919484 7.363180 23 6 0 1.000664 5.525898 8.868876 24 6 0 1.320316 6.766172 9.349992 25 6 0 0.952465 7.318226 10.667605 26 6 0 0.309153 6.531071 11.632166 27 6 0 -0.038353 7.064048 12.863100 28 6 0 0.260194 8.402477 13.146038 29 6 0 0.906484 9.198337 12.194129 30 6 0 1.248292 8.654695 10.964905 31 6 0 -0.097580 8.960142 14.422297 32 1 0 4.195801 5.665598 0.400367 33 1 0 6.012077 8.815941 2.438676 34 1 0 0.832060 6.462219 4.716959 35 1 0 -0.482234 10.433436 4.558842 36 1 0 3.700051 8.372139 6.689695 37 1 0 0.432955 4.739054 9.343474 38 1 0 0.080858 5.490753 11.427769 39 1 0 -0.535631 6.451480 13.606521 40 1 0 1.135619 10.233676 12.420225 41 1 0 1.748363 9.261550 10.219658 42 1 0 5.324492 8.148030 4.821136 43 1 0 5.582410 6.391110 4.947676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826525 4.927544 4.195798 0.000000 5 H 3.701279 5.055242 4.279796 0.977938 0.000000 6 N 7.612591 7.013868 3.892643 4.854503 4.166811 7 N 5.593442 5.942248 3.870261 2.772737 1.976626 8 N 5.646332 6.169950 2.860618 2.971604 2.557203 9 N 2.567059 5.629421 5.370507 4.193790 5.144618 10 N 9.353077 11.727006 12.337006 11.738504 12.701718 11 C 6.848460 6.469866 4.318204 4.051462 3.210104 12 C 6.916415 6.805935 2.895573 4.280480 3.815601 13 C 4.689034 6.137255 2.741570 2.421638 2.518333 14 C 3.349417 4.911021 2.961327 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480407 2.912639 16 C 3.535427 2.338431 3.597204 2.803580 3.117890 17 C 4.640567 1.341720 3.985146 4.127922 4.330759 18 C 5.572481 2.407077 3.566865 5.045602 5.289915 19 C 5.773574 3.572267 2.345816 4.840816 5.066475 20 C 5.094720 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864874 3.266480 2.399522 3.204057 22 C 1.743763 5.002244 4.688279 2.898308 3.849887 23 C 1.714104 5.961023 7.070972 4.494006 5.399123 24 C 2.543285 6.134723 6.683568 4.928243 5.885724 25 C 3.989035 7.159514 7.746114 6.384387 7.345325 26 C 4.700847 8.043609 9.080938 7.345642 8.292875 27 C 6.077103 9.128305 10.132423 8.680917 9.635010 28 C 6.764073 9.419051 10.026172 9.153870 10.116781 29 C 6.302149 8.688241 8.843686 8.413759 9.367730 30 C 4.985758 7.541194 7.623090 7.028315 7.981118 31 C 8.197643 10.681165 11.290917 10.584883 11.548036 32 H 7.360800 6.717675 5.275527 4.631334 3.697187 33 H 7.418283 7.314771 2.687960 4.966171 4.656109 34 H 2.936110 2.588813 4.474386 2.435611 2.755842 35 H 6.185883 2.680740 4.498896 6.012698 6.307548 36 H 3.745446 5.610562 3.080392 3.329105 4.065247 37 H 2.444491 6.546523 8.100846 5.261273 6.108595 38 H 4.422120 8.059149 9.409098 7.195773 8.110511 39 H 6.774932 9.894916 11.146119 9.473103 10.414457 40 H 7.129964 9.164737 8.994826 9.036126 9.973201 41 H 4.922912 7.117916 6.701610 6.583947 7.509746 42 H 5.271674 6.514892 2.260438 3.356464 3.553950 43 H 4.716612 6.957899 3.798357 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614694 6.142381 0.000000 10 N 15.681863 14.229942 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414437 12 C 1.322135 2.198687 1.341038 7.191099 14.596192 13 C 3.609407 2.432116 1.454894 4.900119 12.347560 14 C 4.488321 2.865572 2.438041 3.775602 11.377516 15 C 4.917388 3.695346 3.265283 3.602132 10.981518 16 C 5.557674 4.185540 4.194384 4.011370 11.117173 17 C 6.127742 5.116494 5.115263 4.810194 11.356350 18 C 6.369732 5.772512 5.471321 5.080411 11.223583 19 C 5.583401 5.244818 4.673854 5.042174 11.453360 20 C 4.690086 4.166728 3.464501 4.533728 11.497233 21 C 5.776262 4.323720 3.754439 2.409987 9.955405 22 C 7.085750 5.389730 5.042054 1.300424 8.874953 23 C 9.194681 7.251694 7.177713 2.308152 7.766228 24 C 9.302227 7.562098 7.249997 1.377838 6.863454 25 C 10.629271 8.974493 8.577366 2.459843 5.388396 26 C 11.808560 10.035737 9.744021 3.742483 4.831461 27 C 13.042867 11.337611 10.979399 4.880762 3.508986 28 C 13.214215 11.682646 11.180504 5.072721 2.596002 29 C 12.182210 10.795965 10.189928 4.225593 3.509295 30 C 10.854245 9.421502 8.848585 2.839423 4.832774 31 C 14.575612 13.091303 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170894 33 H 2.152953 3.226296 2.128883 7.333702 14.511339 34 H 5.897095 4.202787 4.476224 4.100132 11.196748 35 H 7.409091 6.856486 6.551594 5.490679 10.939682 36 H 6.017325 4.869779 4.028285 2.569639 9.721753 37 H 10.054445 8.029107 8.069653 3.351579 7.731189 38 H 11.850255 9.949161 9.792941 4.098169 5.634814 39 H 13.955194 12.178191 11.884997 5.846531 3.488494 40 H 12.501469 11.272627 10.566466 4.859365 3.489095 41 H 10.075242 8.793138 8.119346 2.464876 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131380 43 H 4.146460 2.795828 2.086341 5.124132 12.450984 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633013 4.123481 2.682264 1.560292 0.000000 16 C 5.030238 5.058319 3.891179 2.586488 1.481837 17 C 5.725679 5.740973 4.981283 3.820165 2.454485 18 C 6.271931 5.857485 5.295032 4.365229 2.817961 19 C 5.713434 4.910287 4.480469 3.866198 2.422313 20 C 4.787937 3.853594 3.152907 2.665627 1.472106 21 C 5.473350 4.790331 2.596709 1.470019 1.577046 22 C 6.611666 6.176020 3.880865 2.616201 2.672097 23 C 8.507390 8.406298 6.081962 4.784123 4.869902 24 C 8.798354 8.378459 6.035649 4.829424 4.724497 25 C 10.197685 9.648478 7.314642 6.184703 5.966092 26 C 11.283477 10.872617 8.496798 7.330632 7.183738 27 C 12.575693 12.064512 9.701478 8.582103 8.362389 28 C 12.883264 12.165422 9.875674 8.846306 8.508248 29 C 11.955082 11.094507 8.888468 7.933243 7.519083 30 C 10.589733 9.789807 7.559271 6.561999 6.185605 31 C 14.282480 13.504304 11.238014 10.244412 9.870481 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872637 4.071176 4.444123 34 H 5.140153 5.498980 4.171110 2.766753 2.224460 35 H 7.335200 6.905257 6.325662 5.357361 3.799883 36 H 5.941484 4.880472 2.758627 2.181823 2.210454 37 H 9.280179 9.329313 7.023678 5.723080 5.842969 38 H 11.212139 10.988961 8.597647 7.384303 7.353564 39 H 13.429305 13.006028 10.618739 9.477080 9.300837 40 H 12.384488 11.373780 9.273084 8.416223 7.922916 41 H 9.912768 8.976157 6.844142 5.936570 5.481728 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166772 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636025 2.650331 22 C 3.089255 4.138365 4.658955 4.589428 3.875578 23 C 4.716443 5.575390 6.319405 6.622358 6.135455 24 C 4.823236 5.569155 6.005647 6.185529 5.771769 25 C 6.079803 6.651005 6.899493 7.103568 6.838606 26 C 7.148192 7.703340 8.065800 8.383530 8.141321 27 C 8.356171 8.808251 9.037648 9.355381 9.204796 28 C 8.637568 8.994317 8.998001 9.221581 9.153044 29 C 7.788338 8.122643 7.979108 8.084423 8.025661 30 C 6.477111 6.911304 6.863645 6.943114 6.785712 31 C 10.003798 10.288795 10.209228 10.437040 10.436848 32 H 5.549825 6.165062 6.837412 6.435413 5.622488 33 H 5.552820 6.155685 6.029553 4.912437 3.901319 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380180 3.704263 2.727365 37 H 5.537899 6.339844 7.173454 7.582869 7.140237 38 H 7.195955 7.822373 8.368434 8.753589 8.450837 39 H 9.216480 9.667488 9.969039 10.346970 10.199041 40 H 8.287927 8.536688 8.212656 8.232575 8.247292 41 H 5.932911 6.345776 6.148187 6.087728 5.926996 42 H 4.315276 5.254617 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722884 3.020651 2.507198 1.401372 27 C 7.285086 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207410 4.267472 2.792395 29 C 6.488827 5.518160 4.955097 3.765076 2.422232 30 C 5.126980 4.131840 3.774126 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230390 32 H 6.299055 7.326565 9.052296 9.464432 10.893419 33 H 5.004855 6.456658 8.791252 8.601190 9.775382 34 H 2.959508 3.056493 4.259523 4.668595 6.013105 35 H 4.878541 5.282701 6.697709 6.297074 7.005703 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945393 38 H 6.296660 4.842522 2.719414 2.734978 2.162685 39 H 8.230249 6.869657 5.065786 4.654203 3.406304 40 H 6.950416 6.155820 5.898598 4.635086 3.406621 41 H 4.470070 3.733627 4.042124 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201089 7.347407 43 H 3.086803 4.116133 6.092355 6.138934 7.417110 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916727 13.236443 13.617329 12.743338 11.368024 33 H 11.057316 12.179715 12.161526 11.017358 9.768123 34 H 6.935291 8.214586 8.668391 7.962408 6.634533 35 H 8.117060 8.972765 8.855276 7.858219 6.869955 36 H 6.270226 7.334691 7.315593 6.227793 4.936434 37 H 2.909427 4.244466 5.282992 5.313724 4.315792 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611522 9.726680 9.747607 8.659271 7.390400 43 H 8.515235 9.731379 9.979214 9.069503 7.753414 31 32 33 34 35 31 C 0.000000 32 H 15.030025 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064662 5.530129 6.128880 0.000000 35 H 9.980295 7.868241 7.020504 4.186041 0.000000 36 H 8.634864 6.864895 4.859382 3.970498 5.126499 37 H 6.625217 9.746623 9.768513 4.953102 7.493748 38 H 4.586469 11.771445 11.271204 6.822244 8.481117 39 H 2.674091 14.050144 13.159936 8.994164 9.885308 40 H 2.674128 13.217754 11.199158 8.582327 8.028617 41 H 4.600057 10.739614 8.883778 6.241439 6.196266 42 H 11.056251 5.194190 2.568072 4.799454 6.245795 43 H 11.341545 4.809062 3.515609 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621955 2.243504 0.000000 39 H 8.335011 4.695118 2.459678 0.000000 40 H 6.548328 6.336482 4.959114 4.301788 0.000000 41 H 4.130469 4.790717 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843326 10.695902 8.924277 43 H 3.240738 6.969161 8.548059 10.602342 9.506747 41 42 43 41 H 0.000000 42 H 6.570591 0.000000 43 H 7.122720 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474110388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3010 901. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3278 2681. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000088 -0.000000122 -0.000001077 2 9 0.000000070 0.000001532 0.000000055 3 9 0.000000146 0.000001343 0.000000981 4 8 -0.000000025 0.000000952 -0.000000848 5 1 -0.000000004 0.000001314 -0.000001031 6 7 0.000000175 0.000002545 0.000000023 7 7 -0.000000010 0.000002078 -0.000000649 8 7 0.000000101 0.000001608 -0.000000131 9 7 -0.000000049 -0.000000730 -0.000000060 10 7 -0.000000177 -0.000003865 0.000000736 11 6 0.000000083 0.000002547 -0.000000573 12 6 0.000000210 0.000002053 0.000000315 13 6 0.000000032 0.000001004 -0.000000114 14 6 0.000000045 0.000000770 -0.000000238 15 6 0.000000042 0.000000905 0.000000170 16 6 0.000000091 0.000001108 -0.000000069 17 6 0.000000165 0.000001442 0.000000327 18 6 0.000000115 0.000001193 0.000000955 19 6 0.000000163 0.000001367 0.000001192 20 6 0.000000212 0.000001080 0.000000845 21 6 0.000000019 0.000000231 0.000000031 22 6 -0.000000036 -0.000000222 -0.000000302 23 6 -0.000000139 -0.000000870 -0.000000971 24 6 -0.000000097 -0.000001091 -0.000000413 25 6 -0.000000120 -0.000001685 -0.000000129 26 6 -0.000000178 -0.000002090 -0.000000524 27 6 -0.000000176 -0.000002678 -0.000000335 28 6 -0.000000152 -0.000002820 0.000000309 29 6 -0.000000090 -0.000002402 0.000000699 30 6 -0.000000074 -0.000001835 0.000000471 31 6 -0.000000158 -0.000003341 0.000000610 32 1 0.000000094 0.000002935 -0.000000842 33 1 0.000000210 0.000001921 0.000000675 34 1 0.000000013 0.000001061 -0.000000550 35 1 0.000000194 0.000001199 0.000001220 36 1 0.000000036 0.000000034 0.000000407 37 1 -0.000000190 -0.000001063 -0.000001367 38 1 -0.000000217 -0.000002013 -0.000001036 39 1 -0.000000241 -0.000002983 -0.000000600 40 1 -0.000000060 -0.000002501 0.000001195 41 1 -0.000000031 -0.000001511 0.000000757 42 1 0.000000085 0.000000830 0.000000344 43 1 0.000000013 0.000000772 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003865 RMS 0.000001117 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 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 106 108 113 114 203 Trust test= 0.00D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00032 0.00218 0.00267 0.00329 0.00729 Eigenvalues --- 0.01004 0.01359 0.01533 0.01614 0.01761 Eigenvalues --- 0.01816 0.01877 0.01950 0.01993 0.02056 Eigenvalues --- 0.02093 0.02126 0.02144 0.02154 0.02175 Eigenvalues --- 0.02195 0.02206 0.02242 0.02292 0.02353 Eigenvalues --- 0.02545 0.02551 0.02635 0.02809 0.02931 Eigenvalues --- 0.03060 0.03559 0.04184 0.05342 0.05697 Eigenvalues --- 0.05898 0.05938 0.06691 0.06871 0.07586 Eigenvalues --- 0.07856 0.08657 0.09213 0.10531 0.12371 Eigenvalues --- 0.12953 0.13932 0.14527 0.14795 0.15785 Eigenvalues --- 0.15961 0.15986 0.16004 0.16039 0.16106 Eigenvalues --- 0.16186 0.17442 0.18588 0.20136 0.20811 Eigenvalues --- 0.21989 0.22101 0.22618 0.23172 0.23576 Eigenvalues --- 0.23952 0.24294 0.24560 0.24854 0.25035 Eigenvalues --- 0.25982 0.26671 0.27170 0.27493 0.28903 Eigenvalues --- 0.29969 0.30763 0.31242 0.32013 0.32790 Eigenvalues --- 0.33154 0.34451 0.34479 0.34754 0.34943 Eigenvalues --- 0.35074 0.35299 0.35404 0.35455 0.35465 Eigenvalues --- 0.35510 0.35675 0.35715 0.35827 0.35957 Eigenvalues --- 0.36203 0.37697 0.40038 0.41123 0.42162 Eigenvalues --- 0.42536 0.45320 0.45848 0.45971 0.46166 Eigenvalues --- 0.47591 0.47855 0.47975 0.50344 0.50702 Eigenvalues --- 0.51411 0.52039 0.52102 0.53550 0.54123 Eigenvalues --- 0.55365 0.56801 0.58233 0.59891 0.63917 Eigenvalues --- 0.66114 0.73386 1.31744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.33708622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23953 0.76047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 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0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.775576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636780 5.304926 7.292589 2 9 0 -1.112304 7.929038 3.839557 3 9 0 3.889957 9.619453 3.879545 4 8 0 3.111853 5.625452 4.902888 5 1 0 3.255931 5.387751 3.965284 6 7 0 5.261703 7.451479 0.951941 7 7 0 4.353215 6.048866 2.459979 8 7 0 4.952822 7.085639 3.083789 9 7 0 2.052629 7.543061 8.479017 10 7 0 -0.385669 9.409269 15.450046 11 6 0 4.561689 6.314294 1.182966 12 6 0 5.485954 7.911048 2.171181 13 6 0 4.938223 7.172740 4.536000 14 6 0 3.537388 6.927696 5.062588 15 6 0 2.418966 8.007007 4.925724 16 6 0 1.062355 7.513019 4.591920 17 6 0 0.117080 8.365642 4.152937 18 6 0 0.347570 9.796765 4.257149 19 6 0 1.635754 10.182295 4.203017 20 6 0 2.660537 9.346066 4.363886 21 6 0 3.072400 7.578959 6.295713 22 6 0 2.291712 6.919483 7.363181 23 6 0 1.000668 5.525896 8.868878 24 6 0 1.320318 6.766171 9.349993 25 6 0 0.952466 7.318226 10.667605 26 6 0 0.309153 6.531071 11.632167 27 6 0 -0.038354 7.064049 12.863099 28 6 0 0.260191 8.402479 13.146036 29 6 0 0.906481 9.198338 12.194127 30 6 0 1.248291 8.654696 10.964904 31 6 0 -0.097585 8.960144 14.422295 32 1 0 4.195787 5.665610 0.400364 33 1 0 6.012089 8.815935 2.438677 34 1 0 0.832061 6.462218 4.716963 35 1 0 -0.482234 10.433435 4.558841 36 1 0 3.700054 8.372138 6.689696 37 1 0 0.432960 4.739052 9.343476 38 1 0 0.080860 5.490752 11.427770 39 1 0 -0.535633 6.451481 13.606520 40 1 0 1.135615 10.233677 12.420222 41 1 0 1.748362 9.261551 10.219658 42 1 0 5.324494 8.148028 4.821136 43 1 0 5.582410 6.391107 4.947673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134866 0.000000 3 F 5.944814 5.280314 0.000000 4 O 2.826525 4.927543 4.195798 0.000000 5 H 3.701279 5.055237 4.279794 0.977938 0.000000 6 N 7.612593 7.013868 3.892643 4.854504 4.166813 7 N 5.593441 5.942236 3.870254 2.772736 1.976625 8 N 5.646332 6.169948 2.860616 2.971604 2.557204 9 N 2.567059 5.629420 5.370505 4.193791 5.144617 10 N 9.353077 11.727001 12.337004 11.738504 12.701718 11 C 6.848460 6.469858 4.318198 4.051462 3.210105 12 C 6.916417 6.805939 2.895576 4.280482 3.815604 13 C 4.689033 6.137254 2.741569 2.421638 2.518334 14 C 3.349417 4.911020 2.961326 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480407 2.912637 16 C 3.535428 2.338431 3.597204 2.803579 3.117886 17 C 4.640569 1.341720 3.985146 4.127921 4.330755 18 C 5.572483 2.407077 3.566865 5.045601 5.289910 19 C 5.773576 3.572267 2.345816 4.840816 5.066472 20 C 5.094721 4.064138 1.349370 3.786446 4.022640 21 C 2.868098 4.864874 3.266480 2.399522 3.204056 22 C 1.743763 5.002244 4.688278 2.898308 3.849886 23 C 1.714104 5.961024 7.070972 4.494006 5.399123 24 C 2.543285 6.134722 6.683567 4.928243 5.885723 25 C 3.989035 7.159511 7.746113 6.384387 7.345325 26 C 4.700847 8.043607 9.080936 7.345642 8.292875 27 C 6.077103 9.128302 10.132422 8.680917 9.635009 28 C 6.764073 9.419047 10.026171 9.153870 10.116781 29 C 6.302149 8.688237 8.843684 8.413759 9.367729 30 C 4.985758 7.541191 7.623088 7.028315 7.981117 31 C 8.197643 10.681159 11.290915 10.584884 11.548036 32 H 7.360800 6.717662 5.275520 4.631334 3.697187 33 H 7.418286 7.314781 2.687971 4.966174 4.656112 34 H 2.936110 2.588813 4.474386 2.435611 2.755839 35 H 6.185887 2.680740 4.498895 6.012697 6.307544 36 H 3.745446 5.610562 3.080391 3.329105 4.065247 37 H 2.444491 6.546524 8.100845 5.261273 6.108595 38 H 4.422120 8.059147 9.409097 7.195773 8.110511 39 H 6.774932 9.894912 11.146118 9.473103 10.414457 40 H 7.129964 9.164732 8.994823 9.036126 9.973200 41 H 4.922912 7.117913 6.701608 6.583947 7.509745 42 H 5.271673 6.514892 2.260439 3.356464 3.553950 43 H 4.716610 6.957898 3.798357 2.586868 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614691 6.142381 0.000000 10 N 15.681863 14.229940 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414435 12 C 1.322135 2.198687 1.341038 7.191101 14.596194 13 C 3.609407 2.432117 1.454894 4.900120 12.347562 14 C 4.488322 2.865570 2.438041 3.775602 11.377516 15 C 4.917389 3.695339 3.265282 3.602131 10.981516 16 C 5.557676 4.185532 4.194383 4.011368 11.117169 17 C 6.127742 5.116483 5.115260 4.810193 11.356346 18 C 6.369731 5.772500 5.471318 5.080411 11.223580 19 C 5.583400 5.244808 4.673851 5.042174 11.453357 20 C 4.690085 4.166719 3.464499 4.533727 11.497230 21 C 5.776262 4.323717 3.754439 2.409987 9.955405 22 C 7.085751 5.389727 5.042054 1.300424 8.874953 23 C 9.194682 7.251693 7.177713 2.308152 7.766228 24 C 9.302228 7.562096 7.249997 1.377838 6.863454 25 C 10.629272 8.974491 8.577366 2.459843 5.388396 26 C 11.808561 10.035735 9.744022 3.742483 4.831461 27 C 13.042868 11.337609 10.979399 4.880762 3.508986 28 C 13.214216 11.682643 11.180504 5.072721 2.596002 29 C 12.182210 10.795962 10.189928 4.225593 3.509295 30 C 10.854246 9.421499 8.848585 2.839423 4.832774 31 C 14.575612 13.091301 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170890 33 H 2.152953 3.226296 2.128883 7.333706 14.511343 34 H 5.897098 4.202780 4.476224 4.100129 11.196743 35 H 7.409090 6.856474 6.551591 5.490680 10.939679 36 H 6.017325 4.869776 4.028284 2.569640 9.721754 37 H 10.054446 8.029106 8.069653 3.351579 7.731189 38 H 11.850257 9.949160 9.792941 4.098169 5.634814 39 H 13.955195 12.178190 11.884997 5.846531 3.488494 40 H 12.501469 11.272624 10.566466 4.859365 3.489095 41 H 10.075242 8.793134 8.119346 2.464876 5.650918 42 H 3.931895 3.305288 2.070069 4.944814 12.131382 43 H 4.146459 2.795831 2.086341 5.124134 12.450988 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059177 3.622723 1.516470 0.000000 15 C 4.633009 4.123485 2.682264 1.560292 0.000000 16 C 5.030233 5.058323 3.891179 2.586488 1.481837 17 C 5.725671 5.740977 4.981282 3.820165 2.454485 18 C 6.271921 5.857489 5.295031 4.365229 2.817961 19 C 5.713425 4.910291 4.480469 3.866198 2.422313 20 C 4.787930 3.853597 3.152907 2.665627 1.472106 21 C 5.473348 4.790333 2.596709 1.470019 1.577046 22 C 6.611664 6.176022 3.880865 2.616201 2.672097 23 C 8.507389 8.406300 6.081961 4.784123 4.869902 24 C 8.798353 8.378461 6.035649 4.829424 4.724496 25 C 10.197683 9.648480 7.314643 6.184703 5.966091 26 C 11.283476 10.872619 8.496799 7.330632 7.183737 27 C 12.575692 12.064514 9.701480 8.582103 8.362387 28 C 12.883262 12.165424 9.875675 8.846307 8.508246 29 C 11.955079 11.094509 8.888470 7.933243 7.519081 30 C 10.589731 9.789809 7.559272 6.561999 6.185603 31 C 14.282478 13.504306 11.238015 10.244412 9.870479 32 H 1.080343 3.137247 4.463871 4.874699 5.396121 33 H 3.152567 1.080367 2.872637 4.071179 4.444131 34 H 5.140150 5.498985 4.171110 2.766753 2.224460 35 H 7.335190 6.905260 6.325662 5.357362 3.799884 36 H 5.941482 4.880473 2.758627 2.181823 2.210454 37 H 9.280179 9.329315 7.023678 5.723079 5.842969 38 H 11.212139 10.988963 8.597648 7.384303 7.353563 39 H 13.429304 13.006030 10.618740 9.477080 9.300836 40 H 12.384485 11.373781 9.273086 8.416223 7.922914 41 H 9.912766 8.976159 6.844144 5.936570 5.481727 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901383 3.166770 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636026 2.650331 22 C 3.089255 4.138365 4.658956 4.589429 3.875578 23 C 4.716443 5.575391 6.319406 6.622359 6.135455 24 C 4.823235 5.569155 6.005647 6.185529 5.771768 25 C 6.079800 6.651004 6.899493 7.103568 6.838604 26 C 7.148189 7.703338 8.065799 8.383530 8.141320 27 C 8.356168 8.808248 9.037647 9.355379 9.204794 28 C 8.637564 8.994313 8.997999 9.221579 9.153042 29 C 7.788335 8.122640 7.979105 8.084421 8.025659 30 C 6.477108 6.911301 6.863643 6.943112 6.785710 31 C 10.003794 10.288791 10.209225 10.437038 10.436846 32 H 5.549817 6.165050 6.837398 6.435401 5.622479 33 H 5.552829 6.155695 6.029564 4.912447 3.901329 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727365 37 H 5.537899 6.339845 7.173457 7.582871 7.140238 38 H 7.195954 7.822372 8.368434 8.753589 8.450836 39 H 9.216477 9.667486 9.969038 10.346969 10.199039 40 H 8.287923 8.536684 8.212653 8.232572 8.247290 41 H 5.932908 6.345773 6.148185 6.087727 5.926994 42 H 4.315276 5.254618 5.273157 4.257595 2.956525 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722884 3.020651 2.507198 1.401372 27 C 7.285086 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207410 4.267472 2.792395 29 C 6.488827 5.518160 4.955097 3.765076 2.422232 30 C 5.126980 4.131840 3.774126 2.485890 1.400732 31 C 8.831636 7.726844 6.621228 5.705454 4.230390 32 H 6.299052 7.326563 9.052295 9.464430 10.893417 33 H 5.004859 6.456662 8.791255 8.601194 9.775386 34 H 2.959507 3.056492 4.259521 4.668592 6.013101 35 H 4.878543 5.282703 6.697712 6.297075 7.005704 36 H 1.085497 2.132420 4.487383 3.914007 4.948104 37 H 4.931589 3.482930 1.080121 2.212840 2.945393 38 H 6.296660 4.842522 2.719414 2.734978 2.162685 39 H 8.230249 6.869657 5.065786 4.654203 3.406304 40 H 6.950416 6.155820 5.898598 4.635086 3.406621 41 H 4.470070 3.733627 4.042124 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201089 7.347408 43 H 3.086803 4.116134 6.092355 6.138935 7.417112 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236441 13.617325 12.743334 11.368020 33 H 11.057320 12.179718 12.161530 11.017362 9.768128 34 H 6.935288 8.214582 8.668386 7.962404 6.634529 35 H 8.117060 8.972764 8.855275 7.858217 6.869954 36 H 6.270227 7.334691 7.315593 6.227794 4.936434 37 H 2.909427 4.244466 5.282992 5.313725 4.315792 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611523 9.726681 9.747609 8.659272 7.390401 43 H 8.515238 9.731383 9.979218 9.069507 7.753418 31 32 33 34 35 31 C 0.000000 32 H 15.030022 0.000000 33 H 13.451989 4.168720 0.000000 34 H 10.064658 5.530124 6.128887 0.000000 35 H 9.980293 7.868226 7.020515 4.186041 0.000000 36 H 8.634865 6.864893 4.859385 3.970498 5.126501 37 H 6.625217 9.746622 9.768516 4.953101 7.493752 38 H 4.586469 11.771444 11.271207 6.822241 8.481118 39 H 2.674091 14.050142 13.159940 8.994161 9.885307 40 H 2.674128 13.217750 11.199162 8.582322 8.028614 41 H 4.600057 10.739610 8.883783 6.241436 6.196266 42 H 11.056253 5.194190 2.568073 4.799455 6.245796 43 H 11.341549 4.809064 3.515605 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621955 2.243504 0.000000 39 H 8.335012 4.695118 2.459678 0.000000 40 H 6.548329 6.336482 4.959114 4.301788 0.000000 41 H 4.130470 4.790717 4.296396 4.958221 2.482534 42 H 2.486071 7.483300 8.843327 10.695903 8.924279 43 H 3.240739 6.969161 8.548061 10.602345 9.506751 41 42 43 41 H 0.000000 42 H 6.570593 0.000000 43 H 7.122723 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475741770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2452 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000108 -0.000000130 -0.000001080 2 9 0.000000104 0.000001546 0.000000058 3 9 0.000000197 0.000001359 0.000000978 4 8 -0.000000029 0.000000932 -0.000000851 5 1 0.000000014 0.000001296 -0.000001017 6 7 0.000000131 0.000002657 -0.000000008 7 7 0.000000205 0.000001959 -0.000000638 8 7 0.000000044 0.000001649 -0.000000161 9 7 -0.000000018 -0.000000749 -0.000000070 10 7 -0.000000150 -0.000003866 0.000000737 11 6 0.000000128 0.000002483 -0.000000492 12 6 0.000000084 0.000002085 0.000000307 13 6 0.000000042 0.000000972 -0.000000147 14 6 0.000000030 0.000000806 -0.000000253 15 6 0.000000043 0.000000817 0.000000218 16 6 0.000000024 0.000001150 -0.000000100 17 6 0.000000179 0.000001413 0.000000318 18 6 0.000000085 0.000001199 0.000000984 19 6 0.000000104 0.000001401 0.000001173 20 6 0.000000227 0.000001083 0.000000852 21 6 0.000000000 0.000000232 0.000000016 22 6 -0.000000033 -0.000000192 -0.000000279 23 6 -0.000000148 -0.000000874 -0.000000997 24 6 -0.000000100 -0.000001082 -0.000000405 25 6 -0.000000135 -0.000001679 -0.000000128 26 6 -0.000000176 -0.000002086 -0.000000545 27 6 -0.000000197 -0.000002728 -0.000000338 28 6 -0.000000130 -0.000002837 0.000000270 29 6 -0.000000050 -0.000002368 0.000000654 30 6 -0.000000082 -0.000001853 0.000000459 31 6 -0.000000209 -0.000003316 0.000000703 32 1 0.000000132 0.000002914 -0.000000845 33 1 0.000000153 0.000001944 0.000000668 34 1 0.000000023 0.000001074 -0.000000557 35 1 0.000000220 0.000001184 0.000001228 36 1 0.000000037 0.000000042 0.000000407 37 1 -0.000000192 -0.000001056 -0.000001363 38 1 -0.000000218 -0.000002003 -0.000001033 39 1 -0.000000242 -0.000002976 -0.000000591 40 1 -0.000000052 -0.000002502 0.000001211 41 1 -0.000000029 -0.000001516 0.000000762 42 1 0.000000079 0.000000841 0.000000352 43 1 0.000000010 0.000000775 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003866 RMS 0.000001117 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 0.000000042 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 106 108 113 114 204 DE= -4.55D-12 DEPred=-4.78D-12 R= 9.52D-01 Trust test= 9.52D-01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00039 0.00250 0.00317 0.00396 0.00717 Eigenvalues --- 0.01011 0.01351 0.01551 0.01618 0.01787 Eigenvalues --- 0.01818 0.01888 0.01944 0.01996 0.02060 Eigenvalues --- 0.02094 0.02128 0.02145 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02241 0.02294 0.02355 Eigenvalues --- 0.02539 0.02549 0.02642 0.02819 0.02926 Eigenvalues --- 0.03093 0.03571 0.04241 0.05311 0.05692 Eigenvalues --- 0.05896 0.05939 0.06705 0.06871 0.07593 Eigenvalues --- 0.07863 0.08666 0.09207 0.10488 0.12440 Eigenvalues --- 0.13051 0.13883 0.14499 0.14794 0.15776 Eigenvalues --- 0.15963 0.15982 0.16004 0.16038 0.16097 Eigenvalues --- 0.16165 0.17437 0.18587 0.20112 0.20822 Eigenvalues --- 0.21984 0.22074 0.22637 0.23157 0.23483 Eigenvalues --- 0.23944 0.24296 0.24564 0.24844 0.25028 Eigenvalues --- 0.25974 0.26740 0.27169 0.27475 0.28867 Eigenvalues --- 0.29975 0.30839 0.31258 0.32022 0.32700 Eigenvalues --- 0.33154 0.34456 0.34474 0.34716 0.34944 Eigenvalues --- 0.35075 0.35300 0.35400 0.35453 0.35466 Eigenvalues --- 0.35510 0.35674 0.35709 0.35832 0.35955 Eigenvalues --- 0.36204 0.37689 0.40064 0.40929 0.42186 Eigenvalues --- 0.42535 0.45285 0.45810 0.45969 0.46112 Eigenvalues --- 0.47597 0.47760 0.47947 0.50232 0.50636 Eigenvalues --- 0.51418 0.51982 0.52058 0.53540 0.54149 Eigenvalues --- 0.55374 0.56655 0.58000 0.59886 0.63752 Eigenvalues --- 0.65624 0.72884 1.31647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.81745038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.92135719D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 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R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 -0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 0.00000 0.00000 1.97942 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00445 D96 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13203 -0.00000 0.00000 0.00001 0.00001 3.13204 D100 -0.00631 -0.00000 0.00000 0.00000 0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13719 0.00000 0.00000 0.00000 0.00000 3.13720 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.606164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636785 5.304930 7.292588 2 9 0 -1.112310 7.929005 3.839547 3 9 0 3.889936 9.619463 3.879539 4 8 0 3.111866 5.625457 4.902893 5 1 0 3.255958 5.387749 3.965293 6 7 0 5.261692 7.451482 0.951941 7 7 0 4.353254 6.048850 2.459991 8 7 0 4.952826 7.085648 3.083793 9 7 0 2.052625 7.543066 8.479016 10 7 0 -0.385644 9.409263 15.450058 11 6 0 4.561717 6.314275 1.182976 12 6 0 5.485928 7.911069 2.171178 13 6 0 4.938223 7.172760 4.536003 14 6 0 3.537389 6.927705 5.062589 15 6 0 2.418957 8.007006 4.925718 16 6 0 1.062351 7.513006 4.591914 17 6 0 0.117069 8.365620 4.152928 18 6 0 0.347548 9.796745 4.257138 19 6 0 1.635728 10.182286 4.203006 20 6 0 2.660518 9.346066 4.363879 21 6 0 3.072393 7.578968 6.295711 22 6 0 2.291710 6.919488 7.363180 23 6 0 1.000672 5.525897 8.868877 24 6 0 1.320317 6.766174 9.349993 25 6 0 0.952466 7.318228 10.667605 26 6 0 0.309088 6.531093 11.632140 27 6 0 -0.038412 7.064069 12.863076 28 6 0 0.260203 8.402477 13.146042 29 6 0 0.906555 9.198317 12.194159 30 6 0 1.248359 8.654676 10.964933 31 6 0 -0.097566 8.960141 14.422303 32 1 0 4.195837 5.665572 0.400379 33 1 0 6.012032 8.815976 2.438666 34 1 0 0.832066 6.462203 4.716958 35 1 0 -0.482262 10.433409 4.558828 36 1 0 3.700039 8.372155 6.689692 37 1 0 0.432972 4.739048 9.343477 38 1 0 0.080734 5.490793 11.427720 39 1 0 -0.535742 6.451518 13.606475 40 1 0 1.135743 10.233639 12.420276 41 1 0 1.748477 9.261516 10.219706 42 1 0 5.324483 8.148054 4.821132 43 1 0 5.582418 6.391138 4.947682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134859 0.000000 3 F 5.944813 5.280314 0.000000 4 O 2.826525 4.927545 4.195799 0.000000 5 H 3.701280 5.055250 4.279800 0.977938 0.000000 6 N 7.612585 7.013857 3.892645 4.854497 4.166804 7 N 5.593444 5.942267 3.870279 2.772738 1.976625 8 N 5.646331 6.169950 2.860623 2.971602 2.557199 9 N 2.567059 5.629426 5.370506 4.193790 5.144619 10 N 9.353079 11.727027 12.337005 11.738503 12.701719 11 C 6.848457 6.469876 4.318218 4.051459 3.210100 12 C 6.916409 6.805918 2.895566 4.280474 3.815594 13 C 4.689035 6.137255 2.741570 2.421638 2.518331 14 C 3.349417 4.911021 2.961327 1.379283 1.911734 15 C 3.676287 3.695362 2.420390 2.480407 2.912644 16 C 3.535423 2.338431 3.597204 2.803580 3.117898 17 C 4.640563 1.341720 3.985146 4.127923 4.330767 18 C 5.572477 2.407077 3.566865 5.045602 5.289922 19 C 5.773571 3.572267 2.345816 4.840817 5.066482 20 C 5.094718 4.064137 1.349371 3.786447 4.022648 21 C 2.868098 4.864874 3.266479 2.399522 3.204058 22 C 1.743763 5.002246 4.688278 2.898307 3.849888 23 C 1.714104 5.961022 7.070971 4.494005 5.399124 24 C 2.543285 6.134726 6.683568 4.928243 5.885725 25 C 3.989035 7.159520 7.746113 6.384386 7.345326 26 C 4.700848 8.043571 9.080933 7.345645 8.292878 27 C 6.077104 9.128277 10.132418 8.680919 9.635012 28 C 6.764074 9.419067 10.026171 9.153869 10.116782 29 C 6.302150 8.688297 8.843689 8.413755 9.367729 30 C 4.985759 7.541252 7.623094 7.028311 7.981117 31 C 8.197645 10.681183 11.290915 10.584882 11.548037 32 H 7.360799 6.717695 5.275546 4.631332 3.697184 33 H 7.418275 7.314741 2.687936 4.966165 4.656101 34 H 2.936107 2.588813 4.474386 2.435612 2.755849 35 H 6.185880 2.680740 4.498895 6.012698 6.307556 36 H 3.745447 5.610562 3.080390 3.329105 4.065247 37 H 2.444490 6.546524 8.100845 5.261272 6.108595 38 H 4.422121 8.059069 9.409091 7.195781 8.110517 39 H 6.774933 9.894862 11.146112 9.473108 10.414461 40 H 7.129965 9.164824 8.994831 9.036119 9.973199 41 H 4.922913 7.118014 6.701619 6.583939 7.509744 42 H 5.271676 6.514890 2.260435 3.356464 3.553948 43 H 4.716615 6.957900 3.798357 2.586870 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614698 6.142380 0.000000 10 N 15.681859 14.229946 13.668320 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812661 15.414440 12 C 1.322135 2.198687 1.341038 7.191094 14.596185 13 C 3.609407 2.432116 1.454894 4.900118 12.347554 14 C 4.488317 2.865578 2.438041 3.775602 11.377514 15 C 4.917383 3.695360 3.265284 3.602134 10.981522 16 C 5.557666 4.185557 4.194384 4.011373 11.117184 17 C 6.127733 5.116514 5.115263 4.810199 11.356366 18 C 6.369725 5.772533 5.471323 5.080415 11.223598 19 C 5.583398 5.244839 4.673857 5.042177 11.453369 20 C 4.690083 4.166747 3.464504 4.533729 11.497237 21 C 5.776259 4.323727 3.754439 2.409987 9.955404 22 C 7.085746 5.389734 5.042054 1.300424 8.874953 23 C 9.194675 7.251696 7.177712 2.308152 7.766231 24 C 9.302223 7.562102 7.249997 1.377838 6.863455 25 C 10.629267 8.974498 8.577365 2.459842 5.388397 26 C 11.808559 10.035744 9.744028 3.742486 4.831460 27 C 13.042865 11.337617 10.979404 4.880763 3.508986 28 C 13.214211 11.682650 11.180501 5.072720 2.596002 29 C 12.182205 10.795966 10.189919 4.225590 3.509296 30 C 10.854240 9.421504 8.848576 2.839419 4.832775 31 C 14.575608 13.091307 12.553167 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566372 16.170901 33 H 2.152953 3.226296 2.128883 7.333692 14.511326 34 H 5.897085 4.202799 4.476223 4.100136 11.196759 35 H 7.409084 6.856507 6.551596 5.490685 10.939703 36 H 6.017324 4.869785 4.028286 2.569638 9.721749 37 H 10.054438 8.029107 8.069651 3.351580 7.731195 38 H 11.850256 9.949171 9.792955 4.098175 5.634813 39 H 13.955193 12.178199 11.885006 5.846534 3.488493 40 H 12.501463 11.272627 10.566451 4.859361 3.489096 41 H 10.075236 8.793137 8.119330 2.464869 5.650919 42 H 3.931895 3.305289 2.070069 4.944813 12.131375 43 H 4.146462 2.795821 2.086341 5.124129 12.450973 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059180 3.622716 1.516470 0.000000 15 C 4.633020 4.123471 2.682265 1.560293 0.000000 16 C 5.030246 5.058305 3.891179 2.586489 1.481837 17 C 5.725690 5.740958 4.981283 3.820166 2.454485 18 C 6.271945 5.857471 5.295032 4.365229 2.817961 19 C 5.713449 4.910275 4.480469 3.866199 2.422314 20 C 4.787949 3.853583 3.152907 2.665627 1.472106 21 C 5.473353 4.790326 2.596709 1.470019 1.577046 22 C 6.611667 6.176014 3.880864 2.616200 2.672098 23 C 8.507388 8.406292 6.081962 4.784123 4.869901 24 C 8.798355 8.378454 6.035649 4.829424 4.724498 25 C 10.197687 9.648473 7.314641 6.184703 5.966094 26 C 11.283479 10.872618 8.496811 7.330637 7.183729 27 C 12.575695 12.064511 9.701487 8.582106 8.362382 28 C 12.883267 12.165416 9.875669 8.846305 8.508251 29 C 11.955085 11.094495 8.888452 7.933237 7.519096 30 C 10.589736 9.789795 7.559254 6.561993 6.185619 31 C 14.282482 13.504297 11.238008 10.244410 9.870485 32 H 1.080344 3.137247 4.463870 4.874704 5.396139 33 H 3.152567 1.080367 2.872638 4.071167 4.444103 34 H 5.140156 5.498967 4.171110 2.766753 2.224460 35 H 7.335214 6.905242 6.325663 5.357362 3.799884 36 H 5.941488 4.880469 2.758627 2.181823 2.210454 37 H 9.280175 9.329307 7.023678 5.723079 5.842968 38 H 11.212141 10.988969 8.597673 7.384313 7.353546 39 H 13.429306 13.006031 10.618755 9.477086 9.300824 40 H 12.384491 11.373762 9.273058 8.416214 7.922937 41 H 9.912772 8.976138 6.844111 5.936559 5.481756 42 H 4.144966 2.665425 1.087058 2.177443 2.910827 43 H 3.901378 3.166778 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734203 4.061908 3.636025 2.650330 22 C 3.089256 4.138366 4.658956 4.589429 3.875578 23 C 4.716442 5.575388 6.319403 6.622356 6.135453 24 C 4.823238 5.569157 6.005648 6.185530 5.771769 25 C 6.079806 6.651010 6.899498 7.103571 6.838607 26 C 7.148171 7.703309 8.065768 8.383508 8.141309 27 C 8.356156 8.808228 9.037624 9.355363 9.204786 28 C 8.637575 8.994328 8.998012 9.221587 9.153046 29 C 7.788368 8.122688 7.979154 8.084454 8.025677 30 C 6.477143 6.911351 6.863694 6.943147 6.785730 31 C 10.003807 10.288809 10.209242 10.437048 10.436851 32 H 5.549839 6.165082 6.837435 6.435436 5.622506 33 H 5.552797 6.155656 6.029522 4.912407 3.901293 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380179 3.704262 2.727364 37 H 5.537899 6.339844 7.173454 7.582869 7.140236 38 H 7.195913 7.822311 8.368373 8.753548 8.450815 39 H 9.216452 9.667446 9.968995 10.346939 10.199024 40 H 8.287972 8.536757 8.212731 8.232627 8.247318 41 H 5.932968 6.345858 6.148275 6.087791 5.927030 42 H 4.315275 5.254616 5.273154 4.257592 2.956522 43 H 4.670778 5.865173 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100113 4.722887 3.020650 2.507198 1.401372 27 C 7.285088 5.974883 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488823 5.518158 4.955100 3.765076 2.422232 30 C 5.126976 4.131838 3.774129 2.485890 1.400732 31 C 8.831635 7.726844 6.621230 5.705455 4.230390 32 H 6.299060 7.326569 9.052296 9.464435 10.893423 33 H 5.004844 6.456648 8.791244 8.601182 9.775373 34 H 2.959508 3.056495 4.259522 4.668597 6.013109 35 H 4.878542 5.282703 6.697708 6.297076 7.005710 36 H 1.085497 2.132420 4.487383 3.914007 4.948102 37 H 4.931589 3.482930 1.080121 2.212840 2.945396 38 H 6.296667 4.842528 2.719411 2.734980 2.162686 39 H 8.230253 6.869659 5.065785 4.654203 3.406304 40 H 6.950409 6.155816 5.898602 4.635086 3.406622 41 H 4.470062 3.733622 4.042128 2.677024 2.147235 42 H 2.751391 4.143560 6.477290 6.201090 7.347407 43 H 3.086802 4.116132 6.092356 6.138933 7.417107 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916728 13.236445 13.617334 12.743347 11.368033 33 H 11.057316 12.179712 12.161514 11.017337 9.768103 34 H 6.935272 8.214573 8.668399 7.962436 6.634563 35 H 8.117023 8.972736 8.855291 7.858279 6.870016 36 H 6.270235 7.334696 7.315589 6.227780 4.936420 37 H 2.909425 4.244467 5.282997 5.313732 4.315799 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611537 9.726691 9.747604 8.659252 7.390381 43 H 8.515255 9.731394 9.979206 9.069474 7.753385 31 32 33 34 35 31 C 0.000000 32 H 15.030032 0.000000 33 H 13.451972 4.168720 0.000000 34 H 10.064672 5.530139 6.128859 0.000000 35 H 9.980314 7.868264 7.020473 4.186041 0.000000 36 H 8.634860 6.864901 4.859374 3.970499 5.126499 37 H 6.625222 9.746620 9.768504 4.953102 7.493749 38 H 4.586469 11.771443 11.271213 6.822204 8.481044 39 H 2.674091 14.050144 13.159939 8.994139 9.885254 40 H 2.674128 13.217766 11.199130 8.582369 8.028712 41 H 4.600057 10.739626 8.883749 6.241490 6.196376 42 H 11.056246 5.194191 2.568072 4.799454 6.245794 43 H 11.341536 4.809056 3.515619 4.756483 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621973 2.243493 0.000000 39 H 8.335021 4.695116 2.459677 0.000000 40 H 6.548307 6.336491 4.959114 4.301788 0.000000 41 H 4.130443 4.790725 4.296396 4.958221 2.482534 42 H 2.486072 7.483302 8.843356 10.695921 8.924247 43 H 3.240737 6.969161 8.548101 10.602369 9.506703 41 42 43 41 H 0.000000 42 H 6.570556 0.000000 43 H 7.122669 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276211 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471743023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000031 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2630 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000250 -0.000001098 2 9 0.000000141 0.000001567 0.000000101 3 9 0.000000095 0.000001279 0.000000975 4 8 0.000000009 0.000000871 -0.000000895 5 1 -0.000000006 0.000001363 -0.000000936 6 7 0.000000254 0.000002692 0.000000059 7 7 -0.000000073 0.000001919 -0.000000617 8 7 0.000000157 0.000001643 -0.000000204 9 7 -0.000000097 -0.000000688 0.000000069 10 7 -0.000000176 -0.000003792 0.000000797 11 6 0.000000156 0.000002662 -0.000000449 12 6 0.000000137 0.000002024 0.000000060 13 6 0.000000079 0.000001015 -0.000000117 14 6 -0.000000111 0.000000724 -0.000000227 15 6 0.000000124 0.000001093 0.000000147 16 6 0.000000161 0.000001088 -0.000000055 17 6 -0.000000050 0.000001203 0.000000234 18 6 0.000000194 0.000001403 0.000000896 19 6 0.000000367 0.000001177 0.000001198 20 6 0.000000065 0.000001204 0.000000892 21 6 0.000000088 0.000000265 0.000000033 22 6 -0.000000121 -0.000000246 -0.000000312 23 6 -0.000000099 -0.000000778 -0.000001008 24 6 -0.000000102 -0.000001100 -0.000000364 25 6 -0.000000100 -0.000001692 -0.000000213 26 6 -0.000000160 -0.000002097 -0.000000586 27 6 -0.000000203 -0.000002670 -0.000000277 28 6 -0.000000135 -0.000002754 0.000000325 29 6 -0.000000089 -0.000002398 0.000000678 30 6 -0.000000075 -0.000001848 0.000000478 31 6 -0.000000192 -0.000003478 0.000000541 32 1 0.000000109 0.000002923 -0.000000806 33 1 0.000000190 0.000001864 0.000000679 34 1 0.000000014 0.000001042 -0.000000562 35 1 0.000000123 0.000001197 0.000001279 36 1 0.000000058 0.000000006 0.000000428 37 1 -0.000000166 -0.000001040 -0.000001371 38 1 -0.000000195 -0.000002001 -0.000001018 39 1 -0.000000223 -0.000002989 -0.000000589 40 1 -0.000000075 -0.000002499 0.000001191 41 1 -0.000000046 -0.000001517 0.000000758 42 1 0.000000090 0.000000840 0.000000350 43 1 -0.000000011 0.000000771 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003792 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000042 Search for a local minimum. Step number 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 106 108 113 114 205 DE= 3.09D-11 DEPred=-1.61D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00031 0.00247 0.00315 0.00329 0.00730 Eigenvalues --- 0.01012 0.01351 0.01547 0.01613 0.01774 Eigenvalues --- 0.01818 0.01886 0.01948 0.01997 0.02060 Eigenvalues --- 0.02093 0.02128 0.02144 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02241 0.02292 0.02355 Eigenvalues --- 0.02547 0.02550 0.02637 0.02823 0.02943 Eigenvalues --- 0.03067 0.03550 0.04216 0.05329 0.05702 Eigenvalues --- 0.05901 0.05938 0.06697 0.06872 0.07591 Eigenvalues --- 0.07851 0.08656 0.09222 0.10518 0.12410 Eigenvalues --- 0.13027 0.13913 0.14520 0.14798 0.15759 Eigenvalues --- 0.15962 0.15984 0.16003 0.16037 0.16106 Eigenvalues --- 0.16140 0.17437 0.18598 0.20109 0.20806 Eigenvalues --- 0.21979 0.22123 0.22614 0.23133 0.23491 Eigenvalues --- 0.23947 0.24293 0.24552 0.24851 0.25002 Eigenvalues --- 0.25980 0.26627 0.27119 0.27506 0.28858 Eigenvalues --- 0.29971 0.30829 0.31108 0.32014 0.32745 Eigenvalues --- 0.33139 0.34424 0.34489 0.34712 0.34938 Eigenvalues --- 0.35073 0.35297 0.35399 0.35449 0.35466 Eigenvalues --- 0.35509 0.35680 0.35690 0.35831 0.35952 Eigenvalues --- 0.36204 0.37714 0.40001 0.41078 0.42145 Eigenvalues --- 0.42536 0.45291 0.45806 0.45969 0.46075 Eigenvalues --- 0.47538 0.47809 0.47914 0.50216 0.50689 Eigenvalues --- 0.51293 0.51970 0.52055 0.53545 0.54140 Eigenvalues --- 0.55187 0.56480 0.57997 0.59901 0.63911 Eigenvalues --- 0.65860 0.73931 1.31724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.68340418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35931 0.64069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 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-0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 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 0.000026 0.000004 NO Predicted change in Energy=-1.397088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636768 5.304934 7.292582 2 9 0 -1.112308 7.929028 3.839545 3 9 0 3.889947 9.619459 3.879539 4 8 0 3.111856 5.625456 4.902890 5 1 0 3.255947 5.387749 3.965289 6 7 0 5.261703 7.451474 0.951943 7 7 0 4.353247 6.048848 2.459990 8 7 0 4.952827 7.085641 3.083794 9 7 0 2.052623 7.543065 8.479016 10 7 0 -0.385643 9.409260 15.450059 11 6 0 4.561717 6.314273 1.182975 12 6 0 5.485939 7.911057 2.171181 13 6 0 4.938221 7.172750 4.536004 14 6 0 3.537385 6.927702 5.062588 15 6 0 2.418959 8.007009 4.925718 16 6 0 1.062351 7.513017 4.591911 17 6 0 0.117074 8.365636 4.152927 18 6 0 0.347559 9.796760 4.257141 19 6 0 1.635742 10.182294 4.203010 20 6 0 2.660527 9.346068 4.363881 21 6 0 3.072391 7.578966 6.295711 22 6 0 2.291703 6.919488 7.363178 23 6 0 1.000658 5.525902 8.868873 24 6 0 1.320312 6.766175 9.349991 25 6 0 0.952464 7.318227 10.667605 26 6 0 0.309131 6.531078 11.632158 27 6 0 -0.038369 7.064053 12.863094 28 6 0 0.260203 8.402474 13.146043 29 6 0 0.906513 9.198328 12.194142 30 6 0 1.248316 8.654688 10.964916 31 6 0 -0.097566 8.960137 14.422304 32 1 0 4.195834 5.665574 0.400376 33 1 0 6.012051 8.815960 2.438672 34 1 0 0.832061 6.462214 4.716952 35 1 0 -0.482247 10.433427 4.558833 36 1 0 3.700041 8.372147 6.689694 37 1 0 0.432950 4.739057 9.343470 38 1 0 0.080814 5.490766 11.427752 39 1 0 -0.535665 6.451490 13.606508 40 1 0 1.135668 10.233661 12.420247 41 1 0 1.748402 9.261539 10.219676 42 1 0 5.324485 8.148042 4.821136 43 1 0 5.582411 6.391124 4.947684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134857 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826526 4.927545 4.195799 0.000000 5 H 3.701281 5.055250 4.279799 0.977938 0.000000 6 N 7.612588 7.013865 3.892646 4.854499 4.166806 7 N 5.593445 5.942267 3.870275 2.772738 1.976625 8 N 5.646332 6.169953 2.860622 2.971603 2.557200 9 N 2.567059 5.629427 5.370508 4.193790 5.144619 10 N 9.353078 11.727027 12.337009 11.738503 12.701719 11 C 6.848459 6.469880 4.318216 4.051460 3.210102 12 C 6.916412 6.805925 2.895568 4.280476 3.815596 13 C 4.689036 6.137256 2.741571 2.421639 2.518331 14 C 3.349418 4.911021 2.961328 1.379283 1.911734 15 C 3.676286 3.695362 2.420391 2.480407 2.912644 16 C 3.535422 2.338431 3.597203 2.803580 3.117897 17 C 4.640561 1.341720 3.985145 4.127923 4.330767 18 C 5.572474 2.407077 3.566865 5.045602 5.289922 19 C 5.773569 3.572267 2.345816 4.840817 5.066482 20 C 5.094718 4.064138 1.349371 3.786447 4.022648 21 C 2.868098 4.864874 3.266481 2.399522 3.204058 22 C 1.743763 5.002245 4.688280 2.898307 3.849888 23 C 1.714104 5.961022 7.070972 4.494006 5.399124 24 C 2.543285 6.134728 6.683570 4.928243 5.885725 25 C 3.989035 7.159523 7.746116 6.384386 7.345326 26 C 4.700847 8.043604 9.080938 7.345642 8.292876 27 C 6.077103 9.128306 10.132424 8.680917 9.635011 28 C 6.764073 9.419068 10.026175 9.153869 10.116782 29 C 6.302149 8.688271 8.843690 8.413757 9.367731 30 C 4.985758 7.541223 7.623094 7.028313 7.981118 31 C 8.197644 10.681184 11.290919 10.584882 11.548038 32 H 7.360800 6.717698 5.275542 4.631333 3.697185 33 H 7.418278 7.314750 2.687942 4.966167 4.656103 34 H 2.936107 2.588813 4.474385 2.435611 2.755848 35 H 6.185875 2.680740 4.498896 6.012698 6.307556 36 H 3.745447 5.610562 3.080393 3.329105 4.065247 37 H 2.444491 6.546521 8.100846 5.261273 6.108596 38 H 4.422120 8.059128 9.409097 7.195775 8.110513 39 H 6.774932 9.894908 11.146119 9.473104 10.414459 40 H 7.129965 9.164779 8.994831 9.036123 9.973202 41 H 4.922912 7.117957 6.701616 6.583944 7.509747 42 H 5.271677 6.514890 2.260437 3.356464 3.553948 43 H 4.716615 6.957901 3.798357 2.586870 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614698 6.142380 0.000000 10 N 15.681862 14.229946 13.668320 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812662 15.414441 12 C 1.322135 2.198687 1.341038 7.191095 14.596187 13 C 3.609407 2.432116 1.454894 4.900117 12.347554 14 C 4.488319 2.865577 2.438041 3.775602 11.377515 15 C 4.917387 3.695359 3.265285 3.602135 10.981524 16 C 5.557671 4.185556 4.194385 4.011375 11.117185 17 C 6.127740 5.116514 5.115266 4.810200 11.356367 18 C 6.369733 5.772532 5.471325 5.080415 11.223598 19 C 5.583404 5.244838 4.673859 5.042177 11.453370 20 C 4.690087 4.166745 3.464504 4.533730 11.497239 21 C 5.776261 4.323726 3.754440 2.409987 9.955404 22 C 7.085749 5.389734 5.042054 1.300424 8.874953 23 C 9.194678 7.251697 7.177713 2.308152 7.766229 24 C 9.302226 7.562101 7.249997 1.377838 6.863455 25 C 10.629270 8.974497 8.577365 2.459842 5.388396 26 C 11.808559 10.035741 9.744022 3.742484 4.831461 27 C 13.042866 11.337615 10.979399 4.880762 3.508986 28 C 13.214214 11.682650 11.180502 5.072721 2.596002 29 C 12.182209 10.795968 10.189924 4.225592 3.509295 30 C 10.854244 9.421506 8.848582 2.839422 4.832774 31 C 14.575611 13.091307 12.553168 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566373 16.170902 33 H 2.152953 3.226296 2.128883 7.333695 14.511329 34 H 5.897089 4.202798 4.476224 4.100138 11.196761 35 H 7.409093 6.856507 6.551598 5.490683 10.939700 36 H 6.017325 4.869784 4.028286 2.569638 9.721750 37 H 10.054441 8.029109 8.069653 3.351579 7.731191 38 H 11.850255 9.949165 9.792944 4.098170 5.634814 39 H 13.955194 12.178195 11.884998 5.846532 3.488494 40 H 12.501468 11.272630 10.566460 4.859364 3.489095 41 H 10.075241 8.793141 8.119340 2.464873 5.650918 42 H 3.931895 3.305288 2.070069 4.944812 12.131374 43 H 4.146461 2.795822 2.086341 5.124127 12.450972 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059180 3.622718 1.516470 0.000000 15 C 4.633021 4.123475 2.682264 1.560292 0.000000 16 C 5.030248 5.058310 3.891179 2.586489 1.481837 17 C 5.725693 5.740965 4.981283 3.820166 2.454485 18 C 6.271948 5.857478 5.295032 4.365229 2.817961 19 C 5.713451 4.910281 4.480469 3.866198 2.422313 20 C 4.787950 3.853588 3.152907 2.665627 1.472106 21 C 5.473354 4.790328 2.596709 1.470019 1.577046 22 C 6.611668 6.176017 3.880864 2.616201 2.672098 23 C 8.507390 8.406294 6.081962 4.784123 4.869901 24 C 8.798356 8.378456 6.035648 4.829424 4.724499 25 C 10.197688 9.648475 7.314639 6.184703 5.966096 26 C 11.283479 10.872615 8.496800 7.330633 7.183737 27 C 12.575696 12.064510 9.701478 8.582104 8.362390 28 C 12.883268 12.165418 9.875669 8.846305 8.508253 29 C 11.955086 11.094501 8.888460 7.933240 7.519091 30 C 10.589737 9.789801 7.559262 6.561997 6.185613 31 C 14.282484 13.504300 11.238008 10.244411 9.870487 32 H 1.080344 3.137247 4.463870 4.874704 5.396139 33 H 3.152567 1.080367 2.872638 4.071169 4.444109 34 H 5.140157 5.498971 4.171110 2.766753 2.224460 35 H 7.335218 6.905250 6.325663 5.357361 3.799883 36 H 5.941488 4.880470 2.758627 2.181823 2.210454 37 H 9.280178 9.329310 7.023679 5.723080 5.842968 38 H 11.212140 10.988962 8.597654 7.384306 7.353560 39 H 13.429307 13.006027 10.618741 9.477082 9.300836 40 H 12.384494 11.373772 9.273072 8.416220 7.922927 41 H 9.912773 8.976149 6.844129 5.936566 5.481741 42 H 4.144966 2.665425 1.087058 2.177443 2.910826 43 H 3.901378 3.166776 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635820 3.734203 4.061907 3.636024 2.650330 22 C 3.089256 4.138365 4.658954 4.589428 3.875578 23 C 4.716443 5.575388 6.319402 6.622355 6.135454 24 C 4.823240 5.569159 6.005649 6.185530 5.771770 25 C 6.079809 6.651013 6.899499 7.103572 6.838608 26 C 7.148190 7.703335 8.065794 8.383526 8.141320 27 C 8.356173 8.808251 9.037646 9.355379 9.204795 28 C 8.637578 8.994330 8.998013 9.221588 9.153048 29 C 7.788356 8.122668 7.979131 8.084439 8.025671 30 C 6.477128 6.911328 6.863668 6.943129 6.785721 31 C 10.003809 10.288810 10.209242 10.437049 10.436853 32 H 5.549840 6.165084 6.837437 6.435437 5.622506 33 H 5.552803 6.155665 6.029532 4.912416 3.901301 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380179 3.704262 2.727364 37 H 5.537898 6.339842 7.173451 7.582867 7.140236 38 H 7.195945 7.822356 8.368416 8.753577 8.450831 39 H 9.216477 9.667482 9.969031 10.346964 10.199038 40 H 8.287950 8.536722 8.212691 8.232599 8.247306 41 H 5.932937 6.345811 6.148223 6.087754 5.927011 42 H 4.315274 5.254616 5.273154 4.257591 2.956522 43 H 4.670778 5.865173 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100110 4.722885 3.020651 2.507198 1.401372 27 C 7.285086 5.974882 4.404462 3.778443 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488826 5.518159 4.955098 3.765076 2.422232 30 C 5.126979 4.131839 3.774127 2.485890 1.400732 31 C 8.831636 7.726844 6.621229 5.705454 4.230390 32 H 6.299060 7.326569 9.052297 9.464436 10.893424 33 H 5.004847 6.456651 8.791246 8.601184 9.775375 34 H 2.959509 3.056496 4.259524 4.668600 6.013113 35 H 4.878539 5.282700 6.697705 6.297075 7.005709 36 H 1.085497 2.132420 4.487383 3.914006 4.948101 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296662 4.842524 2.719413 2.734979 2.162685 39 H 8.230250 6.869658 5.065786 4.654203 3.406304 40 H 6.950413 6.155819 5.898600 4.635086 3.406621 41 H 4.470068 3.733625 4.042125 2.677024 2.147235 42 H 2.751390 4.143560 6.477289 6.201088 7.347405 43 H 3.086802 4.116131 6.092355 6.138930 7.417104 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916731 13.236447 13.617335 12.743347 11.368033 33 H 11.057312 12.179709 12.161517 11.017346 9.768112 34 H 6.935291 8.214589 8.668402 7.962426 6.634550 35 H 8.117052 8.972762 8.855290 7.858248 6.869982 36 H 6.270228 7.334691 7.315589 6.227787 4.936427 37 H 2.909426 4.244467 5.282994 5.313727 4.315794 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611525 9.726681 9.747603 8.659261 7.390391 43 H 8.515237 9.731378 9.979204 9.069486 7.753398 31 32 33 34 35 31 C 0.000000 32 H 15.030033 0.000000 33 H 13.451975 4.168720 0.000000 34 H 10.064675 5.530139 6.128864 0.000000 35 H 9.980312 7.868267 7.020483 4.186041 0.000000 36 H 8.634861 6.864901 4.859377 3.970499 5.126497 37 H 6.625219 9.746623 9.768508 4.953103 7.493744 38 H 4.586469 11.771446 11.271203 6.822236 8.481095 39 H 2.674091 14.050147 13.159933 8.994164 9.885296 40 H 2.674128 13.217765 11.199144 8.582350 8.028660 41 H 4.600057 10.739624 8.883764 6.241464 6.196310 42 H 11.056246 5.194191 2.568072 4.799453 6.245793 43 H 11.341534 4.809057 3.515616 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621960 2.243500 0.000000 39 H 8.335013 4.695117 2.459678 0.000000 40 H 6.548319 6.336484 4.959114 4.301788 0.000000 41 H 4.130459 4.790719 4.296396 4.958221 2.482534 42 H 2.486071 7.483302 8.843335 10.695906 8.924263 43 H 3.240736 6.969162 8.548069 10.602345 9.506725 41 42 43 41 H 0.000000 42 H 6.570577 0.000000 43 H 7.122697 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276211 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2470329866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000035 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2167 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1849 1202. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000077 -0.000000119 -0.000001058 2 9 0.000000050 0.000001521 0.000000043 3 9 0.000000156 0.000001333 0.000000985 4 8 -0.000000028 0.000000920 -0.000000883 5 1 -0.000000006 0.000001315 -0.000001010 6 7 0.000000111 0.000002520 0.000000060 7 7 0.000000038 0.000002005 -0.000000656 8 7 0.000000101 0.000001634 -0.000000124 9 7 -0.000000055 -0.000000700 -0.000000051 10 7 -0.000000185 -0.000003872 0.000000756 11 6 0.000000102 0.000002572 -0.000000644 12 6 0.000000207 0.000002108 0.000000305 13 6 0.000000047 0.000001014 -0.000000080 14 6 0.000000068 0.000000806 -0.000000231 15 6 0.000000024 0.000000911 0.000000161 16 6 0.000000127 0.000001083 -0.000000043 17 6 0.000000154 0.000001454 0.000000325 18 6 0.000000162 0.000001253 0.000000973 19 6 0.000000157 0.000001257 0.000001194 20 6 0.000000162 0.000001140 0.000000814 21 6 0.000000039 0.000000231 0.000000041 22 6 -0.000000048 -0.000000233 -0.000000328 23 6 -0.000000153 -0.000000886 -0.000000940 24 6 -0.000000094 -0.000001107 -0.000000436 25 6 -0.000000118 -0.000001692 -0.000000141 26 6 -0.000000198 -0.000002123 -0.000000509 27 6 -0.000000181 -0.000002652 -0.000000329 28 6 -0.000000164 -0.000002806 0.000000343 29 6 -0.000000102 -0.000002409 0.000000745 30 6 -0.000000058 -0.000001806 0.000000472 31 6 -0.000000129 -0.000003350 0.000000520 32 1 0.000000106 0.000002928 -0.000000825 33 1 0.000000190 0.000001924 0.000000681 34 1 0.000000009 0.000001057 -0.000000552 35 1 0.000000183 0.000001202 0.000001220 36 1 0.000000034 0.000000041 0.000000396 37 1 -0.000000183 -0.000001066 -0.000001374 38 1 -0.000000229 -0.000002006 -0.000001039 39 1 -0.000000252 -0.000002992 -0.000000613 40 1 -0.000000044 -0.000002504 0.000001186 41 1 -0.000000023 -0.000001511 0.000000767 42 1 0.000000095 0.000000830 0.000000341 43 1 0.000000005 0.000000775 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003872 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000025 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 108 113 114 206 DE= -1.91D-11 DEPred=-1.40D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00249 0.00324 0.00336 0.00729 Eigenvalues --- 0.01002 0.01354 0.01547 0.01616 0.01778 Eigenvalues --- 0.01818 0.01886 0.01947 0.01997 0.02059 Eigenvalues --- 0.02094 0.02129 0.02144 0.02155 0.02175 Eigenvalues --- 0.02194 0.02206 0.02241 0.02289 0.02355 Eigenvalues --- 0.02545 0.02549 0.02640 0.02819 0.02948 Eigenvalues --- 0.03065 0.03558 0.04241 0.05322 0.05695 Eigenvalues --- 0.05899 0.05935 0.06700 0.06871 0.07589 Eigenvalues --- 0.07845 0.08636 0.09215 0.10530 0.12413 Eigenvalues --- 0.13014 0.13901 0.14519 0.14777 0.15760 Eigenvalues --- 0.15962 0.15986 0.16003 0.16038 0.16109 Eigenvalues --- 0.16147 0.17438 0.18593 0.20073 0.20806 Eigenvalues --- 0.21984 0.22114 0.22629 0.23132 0.23512 Eigenvalues --- 0.23948 0.24289 0.24556 0.24848 0.24998 Eigenvalues --- 0.25979 0.26622 0.27169 0.27500 0.28862 Eigenvalues --- 0.29972 0.30801 0.31100 0.32004 0.32754 Eigenvalues --- 0.33146 0.34419 0.34486 0.34717 0.34947 Eigenvalues --- 0.35073 0.35297 0.35396 0.35447 0.35467 Eigenvalues --- 0.35509 0.35676 0.35700 0.35832 0.35952 Eigenvalues --- 0.36204 0.37720 0.39958 0.41067 0.42134 Eigenvalues --- 0.42537 0.45326 0.45841 0.45972 0.46055 Eigenvalues --- 0.47527 0.47812 0.47959 0.50264 0.50656 Eigenvalues --- 0.51286 0.52011 0.52062 0.53545 0.54140 Eigenvalues --- 0.55207 0.56513 0.57965 0.59899 0.63901 Eigenvalues --- 0.65838 0.73377 1.31690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-9.89712769D-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: 0.60175 0.39825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 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D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.249505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636790 5.304925 7.292591 2 9 0 -1.112307 7.929020 3.839559 3 9 0 3.889946 9.619458 3.879541 4 8 0 3.111861 5.625455 4.902890 5 1 0 3.255944 5.387751 3.965287 6 7 0 5.261695 7.451481 0.951938 7 7 0 4.353230 6.048860 2.459983 8 7 0 4.952823 7.085644 3.083789 9 7 0 2.052629 7.543063 8.479017 10 7 0 -0.385664 9.409269 15.450048 11 6 0 4.561698 6.314287 1.182969 12 6 0 5.485941 7.911058 2.171177 13 6 0 4.938224 7.172750 4.536000 14 6 0 3.537390 6.927700 5.062588 15 6 0 2.418963 8.007006 4.925723 16 6 0 1.062354 7.513012 4.591921 17 6 0 0.117075 8.365630 4.152938 18 6 0 0.347559 9.796754 4.257147 19 6 0 1.635741 10.182290 4.203014 20 6 0 2.660528 9.346066 4.363884 21 6 0 3.072400 7.578963 6.295713 22 6 0 2.291715 6.919484 7.363182 23 6 0 1.000677 5.525894 8.868880 24 6 0 1.320320 6.766171 9.349994 25 6 0 0.952467 7.318227 10.667605 26 6 0 0.309117 6.531083 11.632151 27 6 0 -0.038389 7.064061 12.863084 28 6 0 0.260193 8.402479 13.146037 29 6 0 0.906519 9.198327 12.194143 30 6 0 1.248328 8.654685 10.964919 31 6 0 -0.097581 8.960145 14.422296 32 1 0 4.195805 5.665595 0.400369 33 1 0 6.012063 8.815954 2.438669 34 1 0 0.832065 6.462210 4.716966 35 1 0 -0.482247 10.433421 4.558839 36 1 0 3.700050 8.372145 6.689694 37 1 0 0.432975 4.739046 9.343480 38 1 0 0.080790 5.490775 11.427742 39 1 0 -0.535697 6.451503 13.606493 40 1 0 1.135682 10.233658 12.420249 41 1 0 1.748426 9.261531 10.219684 42 1 0 5.324490 8.148041 4.821132 43 1 0 5.582415 6.391122 4.947674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134865 0.000000 3 F 5.944814 5.280314 0.000000 4 O 2.826525 4.927543 4.195798 0.000000 5 H 3.701279 5.055242 4.279796 0.977938 0.000000 6 N 7.612589 7.013864 3.892643 4.854501 4.166808 7 N 5.593441 5.942249 3.870264 2.772736 1.976624 8 N 5.646331 6.169949 2.860619 2.971603 2.557201 9 N 2.567059 5.629418 5.370506 4.193790 5.144618 10 N 9.353078 11.727003 12.337004 11.738504 12.701718 11 C 6.848458 6.469866 4.318206 4.051460 3.210103 12 C 6.916413 6.805930 2.895571 4.280478 3.815599 13 C 4.689033 6.137254 2.741570 2.421638 2.518332 14 C 3.349416 4.911020 2.961327 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480407 2.912640 16 C 3.535428 2.338431 3.597204 2.803579 3.117891 17 C 4.640568 1.341720 3.985146 4.127921 4.330759 18 C 5.572483 2.407077 3.566865 5.045601 5.289914 19 C 5.773576 3.572267 2.345816 4.840816 5.066475 20 C 5.094721 4.064138 1.349370 3.786446 4.022643 21 C 2.868098 4.864874 3.266480 2.399522 3.204057 22 C 1.743763 5.002243 4.688278 2.898308 3.849887 23 C 1.714104 5.961022 7.070972 4.494005 5.399123 24 C 2.543285 6.134719 6.683567 4.928243 5.885724 25 C 3.989035 7.159509 7.746113 6.384387 7.345325 26 C 4.700847 8.043579 9.080934 7.345644 8.292877 27 C 6.077103 9.128278 10.132419 8.680919 9.635011 28 C 6.764074 9.419047 10.026170 9.153870 10.116782 29 C 6.302149 8.688260 8.843686 8.413757 9.367729 30 C 4.985759 7.541216 7.623091 7.028313 7.981117 31 C 8.197644 10.681161 11.290914 10.584883 11.548037 32 H 7.360799 6.717676 5.275530 4.631333 3.697185 33 H 7.418281 7.314765 2.687956 4.966170 4.656107 34 H 2.936109 2.588813 4.474386 2.435611 2.755843 35 H 6.185887 2.680740 4.498895 6.012698 6.307549 36 H 3.745446 5.610562 3.080392 3.329105 4.065247 37 H 2.444491 6.546524 8.100845 5.261272 6.108594 38 H 4.422120 8.059096 9.409093 7.195778 8.110514 39 H 6.774932 9.894874 11.146114 9.473106 10.414459 40 H 7.129965 9.164772 8.994827 9.036123 9.973200 41 H 4.922913 7.117961 6.701614 6.583943 7.509744 42 H 5.271674 6.514891 2.260438 3.356464 3.553949 43 H 4.716611 6.957899 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142381 0.000000 10 N 15.681862 14.229942 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088322 7.812659 15.414437 12 C 1.322135 2.198687 1.341038 7.191098 14.596191 13 C 3.609407 2.432116 1.454894 4.900120 12.347561 14 C 4.488320 2.865573 2.438041 3.775602 11.377515 15 C 4.917387 3.695348 3.265283 3.602130 10.981516 16 C 5.557672 4.185542 4.194383 4.011367 11.117171 17 C 6.127738 5.116495 5.115261 4.810192 11.356348 18 C 6.369728 5.772513 5.471319 5.080410 11.223582 19 C 5.583399 5.244820 4.673854 5.042173 11.453358 20 C 4.690084 4.166730 3.464500 4.533727 11.497231 21 C 5.776261 4.323721 3.754439 2.409987 9.955405 22 C 7.085749 5.389730 5.042054 1.300424 8.874953 23 C 9.194679 7.251694 7.177712 2.308152 7.766229 24 C 9.302226 7.562098 7.249997 1.377838 6.863455 25 C 10.629270 8.974494 8.577366 2.459843 5.388396 26 C 11.808561 10.035739 9.744026 3.742485 4.831460 27 C 13.042867 11.337613 10.979403 4.880763 3.508986 28 C 13.214214 11.682646 11.180504 5.072721 2.596002 29 C 12.182207 10.795963 10.189924 4.225592 3.509296 30 C 10.854243 9.421501 8.848581 2.839421 4.832775 31 C 14.575611 13.091303 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170894 33 H 2.152953 3.226296 2.128883 7.333701 14.511338 34 H 5.897093 4.202788 4.476224 4.100128 11.196744 35 H 7.409087 6.856487 6.551593 5.490680 10.939683 36 H 6.017325 4.869780 4.028285 2.569640 9.721753 37 H 10.054442 8.029106 8.069652 3.351580 7.731192 38 H 11.850257 9.949166 9.792950 4.098172 5.634814 39 H 13.955195 12.178194 11.885003 5.846533 3.488493 40 H 12.501466 11.272624 10.566459 4.859363 3.489096 41 H 10.075239 8.793134 8.119338 2.464872 5.650918 42 H 3.931895 3.305288 2.070069 4.944815 12.131381 43 H 4.146460 2.795827 2.086341 5.124134 12.450986 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622720 1.516470 0.000000 15 C 4.633014 4.123479 2.682264 1.560293 0.000000 16 C 5.030239 5.058316 3.891179 2.586488 1.481837 17 C 5.725678 5.740969 4.981282 3.820165 2.454485 18 C 6.271931 5.857481 5.295031 4.365229 2.817961 19 C 5.713435 4.910284 4.480469 3.866198 2.422314 20 C 4.787938 3.853591 3.152907 2.665627 1.472106 21 C 5.473351 4.790330 2.596709 1.470019 1.577046 22 C 6.611665 6.176019 3.880865 2.616200 2.672097 23 C 8.507388 8.406296 6.081962 4.784122 4.869901 24 C 8.798353 8.378459 6.035650 4.829424 4.724496 25 C 10.197684 9.648478 7.314643 6.184703 5.966091 26 C 11.283477 10.872620 8.496807 7.330635 7.183730 27 C 12.575693 12.064514 9.701486 8.582105 8.362382 28 C 12.883264 12.165421 9.875674 8.846306 8.508246 29 C 11.955081 11.094503 8.888462 7.933240 7.519086 30 C 10.589732 9.789803 7.559264 6.561996 6.185610 31 C 14.282479 13.504303 11.238014 10.244412 9.870479 32 H 1.080344 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872638 4.071175 4.444120 34 H 5.140153 5.498978 4.171110 2.766753 2.224460 35 H 7.335199 6.905252 6.325663 5.357362 3.799884 36 H 5.941485 4.880472 2.758627 2.181823 2.210454 37 H 9.280176 9.329311 7.023677 5.723079 5.842969 38 H 11.212140 10.988968 8.597663 7.384309 7.353552 39 H 13.429305 13.006032 10.618751 9.477084 9.300827 40 H 12.384487 11.373773 9.273073 8.416219 7.922924 41 H 9.912768 8.976149 6.844128 5.936564 5.481740 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901381 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636027 2.650331 22 C 3.089254 4.138365 4.658956 4.589429 3.875578 23 C 4.716442 5.575389 6.319405 6.622358 6.135454 24 C 4.823233 5.569153 6.005646 6.185528 5.771767 25 C 6.079799 6.651002 6.899491 7.103567 6.838604 26 C 7.148174 7.703316 8.065777 8.383515 8.141312 27 C 8.356156 8.808230 9.037628 9.355366 9.204787 28 C 8.637564 8.994313 8.997999 9.221579 9.153041 29 C 7.788347 8.122659 7.979125 8.084435 8.025666 30 C 6.477122 6.911322 6.863666 6.943128 6.785719 31 C 10.003795 10.288792 10.209227 10.437038 10.436845 32 H 5.549826 6.165063 6.837413 6.435415 5.622490 33 H 5.552816 6.155680 6.029546 4.912431 3.901315 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727365 37 H 5.537899 6.339845 7.173457 7.582871 7.140237 38 H 7.195927 7.822332 8.368396 8.753564 8.450823 39 H 9.216458 9.667456 9.969008 10.346948 10.199028 40 H 8.287944 8.536717 8.212689 8.232597 8.247303 41 H 5.932936 6.345814 6.148230 6.087759 5.927011 42 H 4.315275 5.254617 5.273156 4.257594 2.956524 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488825 5.518159 4.955099 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831636 7.726844 6.621229 5.705454 4.230390 32 H 6.299055 7.326565 9.052294 9.464432 10.893419 33 H 5.004853 6.456657 8.791251 8.601190 9.775382 34 H 2.959507 3.056491 4.259520 4.668590 6.013100 35 H 4.878543 5.282704 6.697712 6.297074 7.005703 36 H 1.085497 2.132420 4.487383 3.914008 4.948104 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296664 4.842525 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950412 6.155818 5.898601 4.635086 3.406621 41 H 4.470066 3.733625 4.042126 2.677024 2.147235 42 H 2.751391 4.143561 6.477289 6.201091 7.347409 43 H 3.086803 4.116133 6.092356 6.138936 7.417112 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916725 13.236441 13.617328 12.743339 11.368025 33 H 11.057321 12.179718 12.161525 11.017352 9.768117 34 H 6.935273 8.214570 8.668387 7.962415 6.634542 35 H 8.117035 8.972742 8.855276 7.858244 6.869983 36 H 6.270232 7.334695 7.315592 6.227788 4.936427 37 H 2.909425 4.244466 5.282995 5.313729 4.315796 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611533 9.726689 9.747609 8.659264 7.390393 43 H 8.515251 9.731393 9.979216 9.069493 7.753404 31 32 33 34 35 31 C 0.000000 32 H 15.030025 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064659 5.530131 6.128876 0.000000 35 H 9.980296 7.868241 7.020498 4.186041 0.000000 36 H 8.634864 6.864896 4.859381 3.970497 5.126502 37 H 6.625220 9.746620 9.768511 4.953100 7.493753 38 H 4.586469 11.771443 11.271213 6.822215 8.481073 39 H 2.674091 14.050142 13.159943 8.994142 9.885271 40 H 2.674128 13.217756 11.199148 8.582341 8.028660 41 H 4.600057 10.739617 8.883768 6.241460 6.196321 42 H 11.056252 5.194191 2.568072 4.799454 6.245796 43 H 11.341547 4.809061 3.515610 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621966 2.243497 0.000000 39 H 8.335018 4.695116 2.459677 0.000000 40 H 6.548319 6.336487 4.959114 4.301788 0.000000 41 H 4.130456 4.790722 4.296396 4.958221 2.482534 42 H 2.486072 7.483301 8.843345 10.695915 8.924265 43 H 3.240738 6.969160 8.548087 10.602363 9.506729 41 42 43 41 H 0.000000 42 H 6.570575 0.000000 43 H 7.122697 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276217 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475188330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000028 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 771 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3404 2665. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000143 -0.000000200 -0.000001082 2 9 0.000000116 0.000001562 0.000000066 3 9 0.000000134 0.000001319 0.000001018 4 8 -0.000000005 0.000000821 -0.000000886 5 1 0.000000003 0.000001311 -0.000000950 6 7 0.000000205 0.000002718 -0.000000003 7 7 0.000000090 0.000001881 -0.000000651 8 7 0.000000083 0.000001709 -0.000000147 9 7 -0.000000024 -0.000000730 0.000000053 10 7 -0.000000168 -0.000003794 0.000000836 11 6 0.000000155 0.000002575 -0.000000426 12 6 0.000000096 0.000002011 0.000000149 13 6 0.000000049 0.000000968 -0.000000099 14 6 -0.000000026 0.000000867 -0.000000326 15 6 0.000000091 0.000000944 0.000000227 16 6 0.000000077 0.000001131 -0.000000042 17 6 0.000000057 0.000001200 0.000000263 18 6 0.000000199 0.000001438 0.000000956 19 6 0.000000274 0.000001166 0.000001195 20 6 0.000000112 0.000001217 0.000000777 21 6 0.000000020 0.000000273 0.000000005 22 6 -0.000000032 -0.000000216 -0.000000330 23 6 -0.000000124 -0.000000816 -0.000001011 24 6 -0.000000129 -0.000001096 -0.000000366 25 6 -0.000000118 -0.000001688 -0.000000205 26 6 -0.000000151 -0.000002113 -0.000000556 27 6 -0.000000167 -0.000002522 -0.000000214 28 6 -0.000000158 -0.000002753 0.000000406 29 6 -0.000000164 -0.000002442 0.000000798 30 6 -0.000000110 -0.000001847 0.000000465 31 6 -0.000000125 -0.000003545 0.000000315 32 1 0.000000126 0.000002926 -0.000000819 33 1 0.000000153 0.000001904 0.000000682 34 1 0.000000018 0.000001079 -0.000000575 35 1 0.000000149 0.000001196 0.000001265 36 1 0.000000036 0.000000034 0.000000416 37 1 -0.000000186 -0.000001050 -0.000001366 38 1 -0.000000192 -0.000002016 -0.000001023 39 1 -0.000000205 -0.000002991 -0.000000618 40 1 -0.000000067 -0.000002522 0.000001170 41 1 -0.000000040 -0.000001506 0.000000741 42 1 0.000000069 0.000000838 0.000000346 43 1 0.000000019 0.000000760 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003794 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000042 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 108 113 114 207 DE= 2.77D-11 DEPred=-5.25D-12 R=-5.28D+00 Trust test=-5.28D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00032 0.00247 0.00315 0.00345 0.00733 Eigenvalues --- 0.01020 0.01342 0.01549 0.01613 0.01783 Eigenvalues --- 0.01818 0.01890 0.01946 0.02001 0.02059 Eigenvalues --- 0.02093 0.02128 0.02144 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02241 0.02296 0.02355 Eigenvalues --- 0.02547 0.02554 0.02640 0.02836 0.02944 Eigenvalues --- 0.03065 0.03553 0.04208 0.05329 0.05700 Eigenvalues --- 0.05902 0.05939 0.06703 0.06873 0.07591 Eigenvalues --- 0.07867 0.08658 0.09215 0.10488 0.12430 Eigenvalues --- 0.13012 0.13835 0.14512 0.14762 0.15761 Eigenvalues --- 0.15962 0.15983 0.16003 0.16036 0.16095 Eigenvalues --- 0.16144 0.17437 0.18596 0.20096 0.20819 Eigenvalues --- 0.21981 0.22115 0.22633 0.23140 0.23471 Eigenvalues --- 0.23950 0.24292 0.24548 0.24844 0.25014 Eigenvalues --- 0.25979 0.26657 0.27136 0.27506 0.28859 Eigenvalues --- 0.29969 0.30800 0.31126 0.32019 0.32719 Eigenvalues --- 0.33145 0.34428 0.34494 0.34713 0.34936 Eigenvalues --- 0.35077 0.35298 0.35400 0.35451 0.35465 Eigenvalues --- 0.35509 0.35679 0.35699 0.35830 0.35952 Eigenvalues --- 0.36204 0.37714 0.39974 0.41136 0.42149 Eigenvalues --- 0.42535 0.45220 0.45771 0.45969 0.46052 Eigenvalues --- 0.47543 0.47758 0.47911 0.50293 0.50673 Eigenvalues --- 0.51307 0.51966 0.52053 0.53548 0.54143 Eigenvalues --- 0.55208 0.56490 0.57985 0.59911 0.63878 Eigenvalues --- 0.65841 0.73766 1.31714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.04690416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29869 0.70131 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 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 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-0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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=-8.009472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636777 5.304930 7.292586 2 9 0 -1.112307 7.929025 3.839550 3 9 0 3.889947 9.619458 3.879540 4 8 0 3.111858 5.625455 4.902890 5 1 0 3.255944 5.387750 3.965288 6 7 0 5.261699 7.451478 0.951942 7 7 0 4.353238 6.048855 2.459986 8 7 0 4.952825 7.085642 3.083792 9 7 0 2.052626 7.543064 8.479017 10 7 0 -0.385653 9.409264 15.450054 11 6 0 4.561707 6.314281 1.182972 12 6 0 5.485941 7.911057 2.171180 13 6 0 4.938222 7.172749 4.536002 14 6 0 3.537387 6.927701 5.062588 15 6 0 2.418961 8.007008 4.925720 16 6 0 1.062352 7.513015 4.591915 17 6 0 0.117075 8.365634 4.152931 18 6 0 0.347560 9.796758 4.257143 19 6 0 1.635743 10.182292 4.203012 20 6 0 2.660528 9.346067 4.363882 21 6 0 3.072395 7.578964 6.295712 22 6 0 2.291708 6.919486 7.363180 23 6 0 1.000666 5.525899 8.868876 24 6 0 1.320315 6.766173 9.349992 25 6 0 0.952465 7.318227 10.667605 26 6 0 0.309127 6.531079 11.632156 27 6 0 -0.038375 7.064056 12.863091 28 6 0 0.260198 8.402477 13.146040 29 6 0 0.906512 9.198329 12.194141 30 6 0 1.248318 8.654688 10.964916 31 6 0 -0.097573 8.960141 14.422301 32 1 0 4.195818 5.665586 0.400372 33 1 0 6.012059 8.815956 2.438672 34 1 0 0.832062 6.462213 4.716958 35 1 0 -0.482246 10.433426 4.558834 36 1 0 3.700045 8.372146 6.689694 37 1 0 0.432960 4.739052 9.343475 38 1 0 0.080809 5.490768 11.427749 39 1 0 -0.535674 6.451494 13.606503 40 1 0 1.135669 10.233661 12.420246 41 1 0 1.748407 9.261537 10.219677 42 1 0 5.324488 8.148040 4.821135 43 1 0 5.582413 6.391121 4.947680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134861 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826526 4.927544 4.195799 0.000000 5 H 3.701280 5.055246 4.279797 0.977938 0.000000 6 N 7.612589 7.013864 3.892644 4.854500 4.166807 7 N 5.593443 5.942257 3.870269 2.772737 1.976625 8 N 5.646332 6.169950 2.860620 2.971603 2.557201 9 N 2.567059 5.629424 5.370507 4.193790 5.144618 10 N 9.353078 11.727017 12.337006 11.738503 12.701719 11 C 6.848459 6.469872 4.318210 4.051461 3.210102 12 C 6.916413 6.805928 2.895570 4.280477 3.815598 13 C 4.689034 6.137255 2.741570 2.421638 2.518332 14 C 3.349417 4.911021 2.961327 1.379283 1.911734 15 C 3.676288 3.695362 2.420390 2.480407 2.912642 16 C 3.535425 2.338431 3.597203 2.803580 3.117893 17 C 4.640565 1.341720 3.985146 4.127922 4.330763 18 C 5.572479 2.407077 3.566865 5.045601 5.289918 19 C 5.773572 3.572267 2.345816 4.840817 5.066478 20 C 5.094719 4.064138 1.349371 3.786447 4.022645 21 C 2.868098 4.864874 3.266480 2.399522 3.204057 22 C 1.743763 5.002244 4.688279 2.898308 3.849888 23 C 1.714104 5.961022 7.070972 4.494006 5.399124 24 C 2.543285 6.134725 6.683569 4.928243 5.885724 25 C 3.989035 7.159517 7.746115 6.384387 7.345326 26 C 4.700847 8.043596 9.080936 7.345643 8.292876 27 C 6.077103 9.128296 10.132422 8.680918 9.635011 28 C 6.764073 9.419059 10.026173 9.153870 10.116782 29 C 6.302149 8.688265 8.843688 8.413758 9.367730 30 C 4.985758 7.541218 7.623092 7.028313 7.981118 31 C 8.197644 10.681174 11.290917 10.584883 11.548037 32 H 7.360800 6.717685 5.275535 4.631333 3.697185 33 H 7.418280 7.314758 2.687950 4.966168 4.656105 34 H 2.936108 2.588813 4.474386 2.435611 2.755845 35 H 6.185882 2.680740 4.498895 6.012698 6.307552 36 H 3.745446 5.610562 3.080392 3.329105 4.065247 37 H 2.444491 6.546523 8.100845 5.261273 6.108595 38 H 4.422120 8.059118 9.409095 7.195776 8.110513 39 H 6.774932 9.894896 11.146117 9.473105 10.414459 40 H 7.129965 9.164774 8.994829 9.036123 9.973201 41 H 4.922912 7.117956 6.701615 6.583944 7.509746 42 H 5.271675 6.514891 2.260437 3.356464 3.553949 43 H 4.716613 6.957899 3.798357 2.586869 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614696 6.142381 0.000000 10 N 15.681862 14.229944 13.668321 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414439 12 C 1.322135 2.198687 1.341038 7.191097 14.596189 13 C 3.609407 2.432116 1.454894 4.900119 12.347557 14 C 4.488319 2.865575 2.438041 3.775602 11.377515 15 C 4.917387 3.695353 3.265284 3.602133 10.981520 16 C 5.557671 4.185548 4.194384 4.011371 11.117179 17 C 6.127739 5.116503 5.115263 4.810197 11.356359 18 C 6.369730 5.772521 5.471322 5.080413 11.223592 19 C 5.583401 5.244828 4.673856 5.042176 11.453365 20 C 4.690085 4.166737 3.464502 4.533729 11.497235 21 C 5.776261 4.323723 3.754439 2.409987 9.955404 22 C 7.085749 5.389732 5.042054 1.300424 8.874953 23 C 9.194678 7.251696 7.177713 2.308152 7.766229 24 C 9.302226 7.562100 7.249997 1.377838 6.863455 25 C 10.629270 8.974496 8.577366 2.459843 5.388396 26 C 11.808560 10.035740 9.744024 3.742484 4.831461 27 C 13.042867 11.337614 10.979401 4.880762 3.508986 28 C 13.214214 11.682648 11.180503 5.072721 2.596002 29 C 12.182208 10.795966 10.189924 4.225592 3.509295 30 C 10.854244 9.421503 8.848582 2.839422 4.832774 31 C 14.575611 13.091305 12.553169 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566370 16.170897 33 H 2.152953 3.226296 2.128883 7.333698 14.511333 34 H 5.897091 4.202793 4.476224 4.100134 11.196753 35 H 7.409089 6.856495 6.551595 5.490682 10.939694 36 H 6.017325 4.869781 4.028285 2.569639 9.721751 37 H 10.054442 8.029108 8.069652 3.351579 7.731191 38 H 11.850256 9.949165 9.792946 4.098171 5.634814 39 H 13.955194 12.178195 11.885000 5.846532 3.488494 40 H 12.501467 11.272627 10.566460 4.859363 3.489095 41 H 10.075240 8.793138 8.119340 2.464873 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131377 43 H 4.146460 2.795825 2.086341 5.124130 12.450978 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622719 1.516470 0.000000 15 C 4.633017 4.123477 2.682264 1.560292 0.000000 16 C 5.030242 5.058313 3.891179 2.586488 1.481837 17 C 5.725685 5.740967 4.981283 3.820165 2.454485 18 C 6.271938 5.857479 5.295032 4.365229 2.817961 19 C 5.713442 4.910282 4.480469 3.866198 2.422313 20 C 4.787943 3.853589 3.152907 2.665627 1.472106 21 C 5.473352 4.790329 2.596709 1.470019 1.577046 22 C 6.611667 6.176018 3.880865 2.616200 2.672097 23 C 8.507390 8.406295 6.081962 4.784123 4.869901 24 C 8.798355 8.378457 6.035649 4.829424 4.724497 25 C 10.197686 9.648476 7.314641 6.184703 5.966093 26 C 11.283478 10.872617 8.496803 7.330634 7.183735 27 C 12.575695 12.064512 9.701481 8.582104 8.362387 28 C 12.883266 12.165420 9.875671 8.846306 8.508250 29 C 11.955084 11.094503 8.888461 7.933240 7.519088 30 C 10.589735 9.789802 7.559264 6.561996 6.185611 31 C 14.282481 13.504301 11.238011 10.244411 9.870483 32 H 1.080343 3.137247 4.463871 4.874702 5.396133 33 H 3.152567 1.080367 2.872638 4.071172 4.444115 34 H 5.140155 5.498975 4.171110 2.766753 2.224460 35 H 7.335207 6.905251 6.325663 5.357362 3.799884 36 H 5.941486 4.880471 2.758627 2.181823 2.210454 37 H 9.280178 9.329311 7.023678 5.723079 5.842969 38 H 11.212140 10.988964 8.597657 7.384307 7.353557 39 H 13.429306 13.006029 10.618745 9.477082 9.300833 40 H 12.384490 11.373773 9.273073 8.416220 7.922925 41 H 9.912770 8.976150 6.844130 5.936566 5.481740 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901380 3.166775 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636026 2.650331 22 C 3.089255 4.138365 4.658956 4.589429 3.875578 23 C 4.716443 5.575389 6.319404 6.622357 6.135454 24 C 4.823237 5.569157 6.005648 6.185530 5.771769 25 C 6.079805 6.651008 6.899496 7.103570 6.838606 26 C 7.148184 7.703329 8.065789 8.383523 8.141317 27 C 8.356166 8.808243 9.037640 9.355375 9.204792 28 C 8.637572 8.994323 8.998008 9.221585 9.153046 29 C 7.788351 8.122663 7.979128 8.084437 8.025668 30 C 6.477125 6.911324 6.863666 6.943128 6.785720 31 C 10.003803 10.288802 10.209236 10.437045 10.436850 32 H 5.549832 6.165072 6.837423 6.435425 5.622497 33 H 5.552810 6.155673 6.029540 4.912424 3.901308 34 H 1.082984 2.110058 3.400789 3.840447 3.432865 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380180 3.704263 2.727365 37 H 5.537899 6.339844 7.173454 7.582869 7.140237 38 H 7.195939 7.822349 8.368411 8.753574 8.450828 39 H 9.216470 9.667473 9.969024 10.346959 10.199035 40 H 8.287946 8.536718 8.212688 8.232597 8.247304 41 H 5.932934 6.345809 6.148223 6.087754 5.927010 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100110 4.722885 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488826 5.518159 4.955098 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831636 7.726844 6.621229 5.705454 4.230390 32 H 6.299057 7.326567 9.052296 9.464434 10.893422 33 H 5.004850 6.456654 8.791249 8.601187 9.775378 34 H 2.959508 3.056493 4.259522 4.668596 6.013107 35 H 4.878542 5.282702 6.697709 6.297076 7.005708 36 H 1.085497 2.132420 4.487383 3.914007 4.948102 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296663 4.842524 2.719413 2.734979 2.162686 39 H 8.230250 6.869658 5.065785 4.654203 3.406304 40 H 6.950413 6.155818 5.898600 4.635086 3.406621 41 H 4.470067 3.733625 4.042125 2.677024 2.147235 42 H 2.751390 4.143560 6.477289 6.201089 7.347407 43 H 3.086802 4.116132 6.092355 6.138933 7.417108 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916728 13.236445 13.617332 12.743343 11.368029 33 H 11.057316 12.179713 12.161521 11.017350 9.768115 34 H 6.935284 8.214582 8.668395 7.962420 6.634545 35 H 8.117047 8.972756 8.855285 7.858246 6.869981 36 H 6.270230 7.334693 7.315591 6.227788 4.936428 37 H 2.909426 4.244467 5.282994 5.313727 4.315794 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611528 9.726684 9.747606 8.659263 7.390393 43 H 8.515242 9.731384 9.979210 9.069491 7.753402 31 32 33 34 35 31 C 0.000000 32 H 15.030029 0.000000 33 H 13.451979 4.168720 0.000000 34 H 10.064667 5.530134 6.128871 0.000000 35 H 9.980306 7.868252 7.020491 4.186041 0.000000 36 H 8.634862 6.864898 4.859379 3.970498 5.126500 37 H 6.625219 9.746622 9.768510 4.953102 7.493749 38 H 4.586469 11.771445 11.271207 6.822229 8.481090 39 H 2.674091 14.050145 13.159937 8.994155 9.885289 40 H 2.674128 13.217760 11.199147 8.582344 8.028658 41 H 4.600057 10.739620 8.883767 6.241460 6.196312 42 H 11.056248 5.194191 2.568072 4.799454 6.245795 43 H 11.341540 4.809059 3.515613 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621962 2.243499 0.000000 39 H 8.335015 4.695117 2.459678 0.000000 40 H 6.548320 6.336485 4.959114 4.301788 0.000000 41 H 4.130459 4.790720 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843338 10.695909 8.924265 43 H 3.240737 6.969161 8.548075 10.602352 9.506729 41 42 43 41 H 0.000000 42 H 6.570578 0.000000 43 H 7.122699 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2472696840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000017 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1694 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000000156 -0.000001059 2 9 0.000000141 0.000001556 0.000000078 3 9 0.000000205 0.000001333 0.000000976 4 8 -0.000000020 0.000000878 -0.000000873 5 1 -0.000000005 0.000001322 -0.000000991 6 7 0.000000183 0.000002634 0.000000036 7 7 0.000000042 0.000001987 -0.000000640 8 7 0.000000094 0.000001649 -0.000000187 9 7 -0.000000049 -0.000000716 -0.000000062 10 7 -0.000000182 -0.000003845 0.000000759 11 6 0.000000106 0.000002556 -0.000000500 12 6 0.000000160 0.000002044 0.000000246 13 6 0.000000064 0.000000977 -0.000000129 14 6 0.000000029 0.000000780 -0.000000267 15 6 0.000000102 0.000000908 0.000000204 16 6 0.000000018 0.000001115 -0.000000082 17 6 0.000000086 0.000001380 0.000000287 18 6 0.000000179 0.000001270 0.000000977 19 6 0.000000150 0.000001271 0.000001181 20 6 0.000000105 0.000001178 0.000000833 21 6 0.000000011 0.000000240 0.000000047 22 6 -0.000000043 -0.000000209 -0.000000284 23 6 -0.000000135 -0.000000869 -0.000000996 24 6 -0.000000099 -0.000001104 -0.000000419 25 6 -0.000000115 -0.000001682 -0.000000157 26 6 -0.000000195 -0.000002119 -0.000000525 27 6 -0.000000198 -0.000002648 -0.000000308 28 6 -0.000000149 -0.000002810 0.000000317 29 6 -0.000000090 -0.000002401 0.000000716 30 6 -0.000000062 -0.000001820 0.000000471 31 6 -0.000000158 -0.000003378 0.000000579 32 1 0.000000100 0.000002929 -0.000000836 33 1 0.000000187 0.000001909 0.000000678 34 1 0.000000021 0.000001055 -0.000000555 35 1 0.000000190 0.000001185 0.000001232 36 1 0.000000040 0.000000049 0.000000404 37 1 -0.000000181 -0.000001055 -0.000001364 38 1 -0.000000215 -0.000002006 -0.000001034 39 1 -0.000000242 -0.000002987 -0.000000610 40 1 -0.000000051 -0.000002506 0.000001189 41 1 -0.000000023 -0.000001517 0.000000759 42 1 0.000000086 0.000000853 0.000000354 43 1 0.000000009 0.000000770 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 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 113 114 208 DE= -4.00D-11 DEPred=-8.01D-12 R= 5.00D+00 Trust test= 5.00D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00029 0.00248 0.00323 0.00330 0.00730 Eigenvalues --- 0.01019 0.01354 0.01546 0.01615 0.01777 Eigenvalues --- 0.01818 0.01887 0.01949 0.01998 0.02060 Eigenvalues --- 0.02094 0.02128 0.02144 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02241 0.02291 0.02355 Eigenvalues --- 0.02546 0.02549 0.02640 0.02820 0.02961 Eigenvalues --- 0.03067 0.03558 0.04236 0.05325 0.05696 Eigenvalues --- 0.05901 0.05937 0.06700 0.06870 0.07591 Eigenvalues --- 0.07851 0.08660 0.09224 0.10538 0.12412 Eigenvalues --- 0.13025 0.13924 0.14524 0.14784 0.15763 Eigenvalues --- 0.15962 0.15988 0.16003 0.16038 0.16110 Eigenvalues --- 0.16150 0.17441 0.18595 0.20095 0.20807 Eigenvalues --- 0.21987 0.22121 0.22628 0.23143 0.23523 Eigenvalues --- 0.23946 0.24290 0.24553 0.24851 0.25012 Eigenvalues --- 0.25984 0.26663 0.27162 0.27513 0.28880 Eigenvalues --- 0.29974 0.30804 0.31132 0.32020 0.32790 Eigenvalues --- 0.33149 0.34431 0.34490 0.34737 0.34947 Eigenvalues --- 0.35073 0.35297 0.35401 0.35450 0.35466 Eigenvalues --- 0.35510 0.35677 0.35706 0.35831 0.35952 Eigenvalues --- 0.36204 0.37718 0.40020 0.41199 0.42158 Eigenvalues --- 0.42537 0.45316 0.45834 0.45970 0.46057 Eigenvalues --- 0.47547 0.47844 0.47939 0.50333 0.50692 Eigenvalues --- 0.51318 0.52025 0.52073 0.53548 0.54145 Eigenvalues --- 0.55251 0.56559 0.57966 0.59906 0.63941 Eigenvalues --- 0.65839 0.73749 1.31695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.96392918D-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: 0.81748 0.18252 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 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 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-0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 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=-1.130709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636784 5.304927 7.292589 2 9 0 -1.112306 7.929025 3.839556 3 9 0 3.889949 9.619457 3.879542 4 8 0 3.111859 5.625454 4.902890 5 1 0 3.255942 5.387750 3.965287 6 7 0 5.261697 7.451480 0.951940 7 7 0 4.353230 6.048859 2.459983 8 7 0 4.952823 7.085643 3.083790 9 7 0 2.052628 7.543063 8.479017 10 7 0 -0.385661 9.409268 15.450049 11 6 0 4.561699 6.314286 1.182969 12 6 0 5.485942 7.911056 2.171179 13 6 0 4.938223 7.172748 4.536001 14 6 0 3.537389 6.927699 5.062588 15 6 0 2.418963 8.007007 4.925722 16 6 0 1.062354 7.513014 4.591919 17 6 0 0.117076 8.365634 4.152936 18 6 0 0.347562 9.796757 4.257147 19 6 0 1.635744 10.182291 4.203014 20 6 0 2.660530 9.346066 4.363884 21 6 0 3.072398 7.578962 6.295713 22 6 0 2.291712 6.919484 7.363181 23 6 0 1.000672 5.525896 8.868878 24 6 0 1.320318 6.766172 9.349993 25 6 0 0.952466 7.318227 10.667605 26 6 0 0.309127 6.531080 11.632155 27 6 0 -0.038378 7.064057 12.863089 28 6 0 0.260195 8.402478 13.146038 29 6 0 0.906510 9.198330 12.194139 30 6 0 1.248318 8.654688 10.964915 31 6 0 -0.097579 8.960143 14.422297 32 1 0 4.195807 5.665594 0.400369 33 1 0 6.012065 8.815952 2.438671 34 1 0 0.832063 6.462212 4.716963 35 1 0 -0.482244 10.433425 4.558839 36 1 0 3.700049 8.372144 6.689695 37 1 0 0.432967 4.739049 9.343477 38 1 0 0.080808 5.490769 11.427749 39 1 0 -0.535678 6.451496 13.606501 40 1 0 1.135666 10.233662 12.420243 41 1 0 1.748409 9.261537 10.219677 42 1 0 5.324490 8.148038 4.821134 43 1 0 5.582414 6.391119 4.947676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134864 0.000000 3 F 5.944814 5.280314 0.000000 4 O 2.826525 4.927544 4.195798 0.000000 5 H 3.701280 5.055242 4.279796 0.977938 0.000000 6 N 7.612590 7.013865 3.892643 4.854501 4.166809 7 N 5.593442 5.942250 3.870264 2.772736 1.976625 8 N 5.646331 6.169949 2.860619 2.971603 2.557202 9 N 2.567059 5.629420 5.370506 4.193790 5.144618 10 N 9.353078 11.727007 12.337004 11.738504 12.701718 11 C 6.848459 6.469867 4.318207 4.051461 3.210103 12 C 6.916414 6.805930 2.895571 4.280478 3.815599 13 C 4.689033 6.137255 2.741570 2.421638 2.518333 14 C 3.349417 4.911020 2.961327 1.379283 1.911734 15 C 3.676289 3.695362 2.420390 2.480407 2.912640 16 C 3.535427 2.338431 3.597204 2.803579 3.117891 17 C 4.640567 1.341720 3.985146 4.127922 4.330760 18 C 5.572481 2.407077 3.566865 5.045601 5.289915 19 C 5.773575 3.572267 2.345816 4.840817 5.066476 20 C 5.094720 4.064138 1.349371 3.786446 4.022643 21 C 2.868098 4.864874 3.266480 2.399522 3.204057 22 C 1.743763 5.002244 4.688278 2.898308 3.849887 23 C 1.714104 5.961022 7.070972 4.494005 5.399123 24 C 2.543285 6.134721 6.683568 4.928243 5.885724 25 C 3.989035 7.159512 7.746113 6.384387 7.345325 26 C 4.700847 8.043589 9.080935 7.345644 8.292876 27 C 6.077103 9.128288 10.132421 8.680918 9.635011 28 C 6.764073 9.419051 10.026171 9.153870 10.116782 29 C 6.302149 8.688257 8.843686 8.413758 9.367729 30 C 4.985758 7.541212 7.623091 7.028314 7.981117 31 C 8.197644 10.681165 11.290915 10.584883 11.548037 32 H 7.360800 6.717677 5.275531 4.631333 3.697186 33 H 7.418281 7.314765 2.687956 4.966170 4.656107 34 H 2.936109 2.588813 4.474386 2.435611 2.755843 35 H 6.185885 2.680740 4.498895 6.012698 6.307549 36 H 3.745446 5.610562 3.080392 3.329105 4.065247 37 H 2.444491 6.546523 8.100845 5.261273 6.108595 38 H 4.422120 8.059112 9.409094 7.195776 8.110514 39 H 6.774932 9.894888 11.146116 9.473105 10.414459 40 H 7.129965 9.164765 8.994827 9.036123 9.973200 41 H 4.922912 7.117950 6.701613 6.583944 7.509745 42 H 5.271674 6.514891 2.260438 3.356464 3.553949 43 H 4.716611 6.957899 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142381 0.000000 10 N 15.681861 14.229942 13.668322 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414437 12 C 1.322135 2.198687 1.341038 7.191098 14.596191 13 C 3.609407 2.432116 1.454894 4.900120 12.347560 14 C 4.488320 2.865573 2.438041 3.775602 11.377515 15 C 4.917387 3.695348 3.265283 3.602131 10.981517 16 C 5.557672 4.185543 4.194384 4.011369 11.117173 17 C 6.127739 5.116496 5.115262 4.810194 11.356350 18 C 6.369729 5.772514 5.471320 5.080411 11.223584 19 C 5.583400 5.244821 4.673854 5.042174 11.453360 20 C 4.690085 4.166731 3.464501 4.533727 11.497232 21 C 5.776261 4.323721 3.754439 2.409987 9.955404 22 C 7.085749 5.389730 5.042054 1.300424 8.874953 23 C 9.194679 7.251694 7.177713 2.308152 7.766229 24 C 9.302227 7.562098 7.249997 1.377838 6.863455 25 C 10.629270 8.974494 8.577366 2.459843 5.388396 26 C 11.808560 10.035739 9.744025 3.742484 4.831460 27 C 13.042867 11.337613 10.979401 4.880762 3.508986 28 C 13.214214 11.682646 11.180503 5.072721 2.596002 29 C 12.182208 10.795964 10.189925 4.225592 3.509295 30 C 10.854244 9.421502 8.848582 2.839422 4.832774 31 C 14.575611 13.091303 12.553169 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566368 16.170894 33 H 2.152953 3.226296 2.128883 7.333701 14.511337 34 H 5.897093 4.202789 4.476224 4.100130 11.196747 35 H 7.409088 6.856488 6.551594 5.490680 10.939685 36 H 6.017325 4.869780 4.028285 2.569639 9.721753 37 H 10.054443 8.029107 8.069652 3.351579 7.731191 38 H 11.850257 9.949165 9.792947 4.098171 5.634814 39 H 13.955195 12.178194 11.885001 5.846532 3.488493 40 H 12.501467 11.272625 10.566461 4.859363 3.489096 41 H 10.075240 8.793136 8.119340 2.464873 5.650918 42 H 3.931895 3.305288 2.070069 4.944814 12.131380 43 H 4.146460 2.795827 2.086341 5.124132 12.450984 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622720 1.516470 0.000000 15 C 4.633014 4.123479 2.682264 1.560292 0.000000 16 C 5.030239 5.058316 3.891179 2.586488 1.481837 17 C 5.725679 5.740969 4.981283 3.820165 2.454485 18 C 6.271932 5.857481 5.295031 4.365229 2.817961 19 C 5.713436 4.910284 4.480469 3.866198 2.422313 20 C 4.787939 3.853591 3.152907 2.665627 1.472106 21 C 5.473351 4.790330 2.596709 1.470019 1.577046 22 C 6.611666 6.176019 3.880865 2.616200 2.672097 23 C 8.507389 8.406296 6.081962 4.784123 4.869901 24 C 8.798354 8.378458 6.035650 4.829424 4.724496 25 C 10.197685 9.648477 7.314643 6.184703 5.966092 26 C 11.283477 10.872619 8.496805 7.330634 7.183733 27 C 12.575694 12.064513 9.701483 8.582104 8.362384 28 C 12.883264 12.165421 9.875674 8.846306 8.508247 29 C 11.955082 11.094504 8.888463 7.933241 7.519086 30 C 10.589733 9.789804 7.559265 6.561997 6.185609 31 C 14.282480 13.504303 11.238013 10.244411 9.870480 32 H 1.080344 3.137247 4.463871 4.874701 5.396129 33 H 3.152567 1.080367 2.872638 4.071174 4.444119 34 H 5.140153 5.498978 4.171110 2.766753 2.224460 35 H 7.335201 6.905253 6.325663 5.357362 3.799884 36 H 5.941485 4.880472 2.758627 2.181823 2.210454 37 H 9.280177 9.329312 7.023678 5.723079 5.842969 38 H 11.212140 10.988966 8.597659 7.384307 7.353555 39 H 13.429305 13.006031 10.618747 9.477083 9.300830 40 H 12.384488 11.373774 9.273075 8.416220 7.922922 41 H 9.912768 8.976151 6.844131 5.936565 5.481737 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635819 3.734204 4.061909 3.636026 2.650331 22 C 3.089255 4.138365 4.658956 4.589429 3.875578 23 C 4.716442 5.575389 6.319405 6.622358 6.135454 24 C 4.823235 5.569154 6.005646 6.185528 5.771768 25 C 6.079801 6.651004 6.899493 7.103567 6.838605 26 C 7.148180 7.703324 8.065785 8.383520 8.141315 27 C 8.356161 8.808237 9.037635 9.355371 9.204790 28 C 8.637567 8.994316 8.998001 9.221580 9.153043 29 C 7.788346 8.122656 7.979122 8.084432 8.025666 30 C 6.477120 6.911319 6.863661 6.943125 6.785717 31 C 10.003797 10.288795 10.209229 10.437039 10.436847 32 H 5.549827 6.165064 6.837414 6.435417 5.622491 33 H 5.552816 6.155679 6.029546 4.912430 3.901314 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380181 3.704264 2.727365 37 H 5.537899 6.339844 7.173456 7.582870 7.140237 38 H 7.195936 7.822345 8.368407 8.753571 8.450827 39 H 9.216465 9.667467 9.969018 10.346955 10.199032 40 H 8.287941 8.536711 8.212682 8.232592 8.247300 41 H 5.932930 6.345805 6.148219 6.087751 5.927008 42 H 4.315275 5.254617 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722885 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488826 5.518159 4.955098 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831636 7.726844 6.621229 5.705454 4.230390 32 H 6.299056 7.326566 9.052295 9.464432 10.893419 33 H 5.004853 6.456656 8.791251 8.601189 9.775381 34 H 2.959507 3.056492 4.259521 4.668593 6.013102 35 H 4.878543 5.282703 6.697711 6.297074 7.005704 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296663 4.842524 2.719413 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950413 6.155818 5.898600 4.635086 3.406621 41 H 4.470067 3.733625 4.042126 2.677024 2.147235 42 H 2.751390 4.143560 6.477289 6.201090 7.347408 43 H 3.086803 4.116133 6.092356 6.138935 7.417111 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916727 13.236443 13.617329 12.743340 11.368026 33 H 11.057319 12.179716 12.161524 11.017353 9.768118 34 H 6.935279 8.214576 8.668389 7.962415 6.634541 35 H 8.117043 8.972750 8.855278 7.858239 6.869976 36 H 6.270231 7.334694 7.315592 6.227789 4.936429 37 H 2.909426 4.244467 5.282994 5.313727 4.315795 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611530 9.726686 9.747608 8.659265 7.390394 43 H 8.515246 9.731388 9.979214 9.069495 7.753406 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064661 5.530131 6.128876 0.000000 35 H 9.980297 7.868243 7.020497 4.186041 0.000000 36 H 8.634863 6.864896 4.859381 3.970498 5.126501 37 H 6.625219 9.746621 9.768511 4.953101 7.493751 38 H 4.586469 11.771444 11.271210 6.822224 8.481086 39 H 2.674091 14.050143 13.159940 8.994150 9.885283 40 H 2.674128 13.217757 11.199150 8.582339 8.028650 41 H 4.600057 10.739617 8.883770 6.241456 6.196308 42 H 11.056251 5.194191 2.568072 4.799454 6.245795 43 H 11.341545 4.809061 3.515611 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621963 2.243499 0.000000 39 H 8.335016 4.695117 2.459678 0.000000 40 H 6.548321 6.336485 4.959114 4.301788 0.000000 41 H 4.130459 4.790721 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843339 10.695911 8.924267 43 H 3.240738 6.969161 8.548079 10.602356 9.506733 41 42 43 41 H 0.000000 42 H 6.570579 0.000000 43 H 7.122702 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474483363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2645 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1771 1309. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000128 -0.000000157 -0.000001067 2 9 0.000000195 0.000001564 0.000000081 3 9 0.000000272 0.000001345 0.000000955 4 8 -0.000000031 0.000000870 -0.000000875 5 1 0.000000010 0.000001322 -0.000000977 6 7 0.000000182 0.000002678 -0.000000007 7 7 0.000000127 0.000001955 -0.000000631 8 7 0.000000058 0.000001653 -0.000000165 9 7 0.000000006 -0.000000718 -0.000000070 10 7 -0.000000152 -0.000003845 0.000000768 11 6 0.000000133 0.000002533 -0.000000463 12 6 0.000000096 0.000002042 0.000000233 13 6 0.000000070 0.000000976 -0.000000165 14 6 0.000000034 0.000000765 -0.000000275 15 6 0.000000139 0.000000854 0.000000264 16 6 -0.000000042 0.000001130 -0.000000113 17 6 0.000000046 0.000001404 0.000000268 18 6 0.000000213 0.000001287 0.000000977 19 6 0.000000084 0.000001219 0.000001186 20 6 0.000000052 0.000001249 0.000000843 21 6 -0.000000007 0.000000249 0.000000052 22 6 -0.000000061 -0.000000193 -0.000000260 23 6 -0.000000144 -0.000000884 -0.000001019 24 6 -0.000000100 -0.000001115 -0.000000435 25 6 -0.000000126 -0.000001677 -0.000000157 26 6 -0.000000206 -0.000002134 -0.000000504 27 6 -0.000000184 -0.000002615 -0.000000283 28 6 -0.000000140 -0.000002809 0.000000317 29 6 -0.000000105 -0.000002413 0.000000736 30 6 -0.000000072 -0.000001791 0.000000476 31 6 -0.000000178 -0.000003402 0.000000549 32 1 0.000000126 0.000002918 -0.000000835 33 1 0.000000165 0.000001923 0.000000677 34 1 0.000000030 0.000001039 -0.000000556 35 1 0.000000208 0.000001168 0.000001235 36 1 0.000000046 0.000000054 0.000000404 37 1 -0.000000183 -0.000001048 -0.000001365 38 1 -0.000000209 -0.000002004 -0.000001037 39 1 -0.000000230 -0.000002986 -0.000000612 40 1 -0.000000051 -0.000002514 0.000001188 41 1 -0.000000028 -0.000001518 0.000000748 42 1 0.000000080 0.000000856 0.000000362 43 1 0.000000004 0.000000771 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000031 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 209 DE= 1.59D-11 DEPred=-1.13D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00029 0.00249 0.00322 0.00358 0.00734 Eigenvalues --- 0.01020 0.01342 0.01549 0.01615 0.01785 Eigenvalues --- 0.01818 0.01891 0.01947 0.02002 0.02059 Eigenvalues --- 0.02094 0.02128 0.02144 0.02155 0.02175 Eigenvalues --- 0.02195 0.02206 0.02241 0.02293 0.02355 Eigenvalues --- 0.02547 0.02551 0.02643 0.02831 0.02951 Eigenvalues --- 0.03065 0.03559 0.04234 0.05321 0.05697 Eigenvalues --- 0.05896 0.05940 0.06703 0.06874 0.07591 Eigenvalues --- 0.07862 0.08659 0.09219 0.10471 0.12432 Eigenvalues --- 0.13014 0.13871 0.14500 0.14760 0.15764 Eigenvalues --- 0.15962 0.15988 0.16003 0.16036 0.16095 Eigenvalues --- 0.16146 0.17441 0.18596 0.20072 0.20818 Eigenvalues --- 0.21985 0.22116 0.22641 0.23142 0.23473 Eigenvalues --- 0.23932 0.24292 0.24561 0.24846 0.25007 Eigenvalues --- 0.25981 0.26679 0.27153 0.27514 0.28869 Eigenvalues --- 0.29978 0.30785 0.31146 0.32017 0.32755 Eigenvalues --- 0.33144 0.34430 0.34488 0.34737 0.34954 Eigenvalues --- 0.35075 0.35297 0.35399 0.35449 0.35467 Eigenvalues --- 0.35511 0.35677 0.35714 0.35831 0.35952 Eigenvalues --- 0.36204 0.37719 0.39997 0.41131 0.42149 Eigenvalues --- 0.42537 0.45288 0.45817 0.45969 0.46056 Eigenvalues --- 0.47549 0.47820 0.47928 0.50320 0.50652 Eigenvalues --- 0.51303 0.52023 0.52062 0.53551 0.54142 Eigenvalues --- 0.55258 0.56562 0.57974 0.59904 0.63937 Eigenvalues --- 0.65837 0.73610 1.31696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.61600783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94615764D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58549 0.00000 0.00000 0.00000 0.00000 2.58549 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0.00000 0.00000 0.00000 -0.00445 D96 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13204 -0.00000 0.00000 0.00000 0.00000 3.13204 D100 -0.00631 -0.00000 0.00000 0.00000 0.00000 -0.00631 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13719 -0.00000 0.00000 0.00000 0.00000 3.13719 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 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 0.000018 0.000004 NO Predicted change in Energy=-5.264672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636763 5.304937 7.292581 2 9 0 -1.112309 7.929015 3.839533 3 9 0 3.889940 9.619462 3.879536 4 8 0 3.111859 5.625458 4.902892 5 1 0 3.255953 5.387749 3.965293 6 7 0 5.261706 7.451474 0.951946 7 7 0 4.353256 6.048847 2.459994 8 7 0 4.952829 7.085644 3.083797 9 7 0 2.052620 7.543067 8.479016 10 7 0 -0.385627 9.409255 15.450067 11 6 0 4.561727 6.314270 1.182980 12 6 0 5.485938 7.911062 2.171184 13 6 0 4.938220 7.172757 4.536007 14 6 0 3.537384 6.927705 5.062589 15 6 0 2.418955 8.007008 4.925715 16 6 0 1.062349 7.513012 4.591905 17 6 0 0.117070 8.365627 4.152918 18 6 0 0.347551 9.796752 4.257131 19 6 0 1.635732 10.182290 4.203002 20 6 0 2.660520 9.346068 4.363876 21 6 0 3.072386 7.578970 6.295710 22 6 0 2.291699 6.919491 7.363177 23 6 0 1.000654 5.525904 8.868871 24 6 0 1.320308 6.766177 9.349991 25 6 0 0.952463 7.318228 10.667606 26 6 0 0.309113 6.531084 11.632152 27 6 0 -0.038383 7.064058 12.863089 28 6 0 0.260210 8.402473 13.146047 29 6 0 0.906536 9.198322 12.194153 30 6 0 1.248334 8.654683 10.964925 31 6 0 -0.097553 8.960134 14.422311 32 1 0 4.195849 5.665567 0.400382 33 1 0 6.012043 8.815968 2.438673 34 1 0 0.832062 6.462209 4.716947 35 1 0 -0.482258 10.433418 4.558821 36 1 0 3.700033 8.372154 6.689692 37 1 0 0.432947 4.739058 9.343469 38 1 0 0.080779 5.490778 11.427739 39 1 0 -0.535691 6.451499 13.606498 40 1 0 1.135706 10.233649 12.420264 41 1 0 1.748433 9.261530 10.219690 42 1 0 5.324481 8.148051 4.821138 43 1 0 5.582412 6.391134 4.947690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134853 0.000000 3 F 5.944813 5.280312 0.000000 4 O 2.826527 4.927545 4.195800 0.000000 5 H 3.701281 5.055251 4.279800 0.977938 0.000000 6 N 7.612587 7.013862 3.892646 4.854498 4.166805 7 N 5.593445 5.942269 3.870278 2.772738 1.976625 8 N 5.646332 6.169951 2.860623 2.971602 2.557199 9 N 2.567059 5.629434 5.370509 4.193789 5.144619 10 N 9.353078 11.727049 12.337011 11.738502 12.701719 11 C 6.848459 6.469880 4.318218 4.051460 3.210101 12 C 6.916411 6.805921 2.895567 4.280475 3.815595 13 C 4.689037 6.137255 2.741571 2.421639 2.518331 14 C 3.349418 4.911021 2.961328 1.379283 1.911734 15 C 3.676284 3.695362 2.420391 2.480407 2.912644 16 C 3.535420 2.338431 3.597203 2.803580 3.117898 17 C 4.640557 1.341720 3.985145 4.127923 4.330768 18 C 5.572470 2.407077 3.566865 5.045602 5.289923 19 C 5.773566 3.572266 2.345817 4.840817 5.066482 20 C 5.094716 4.064138 1.349371 3.786447 4.022649 21 C 2.868098 4.864874 3.266481 2.399522 3.204058 22 C 1.743763 5.002247 4.688280 2.898307 3.849888 23 C 1.714104 5.961023 7.070972 4.494006 5.399125 24 C 2.543285 6.134734 6.683571 4.928243 5.885725 25 C 3.989035 7.159534 7.746117 6.384386 7.345327 26 C 4.700847 8.043604 9.080938 7.345643 8.292877 27 C 6.077103 9.128310 10.132425 8.680918 9.635012 28 C 6.764074 9.419086 10.026177 9.153869 10.116783 29 C 6.302149 8.688300 8.843693 8.413756 9.367731 30 C 4.985759 7.541249 7.623097 7.028312 7.981118 31 C 8.197644 10.681204 11.290921 10.584881 11.548038 32 H 7.360800 6.717700 5.275546 4.631333 3.697185 33 H 7.418277 7.314744 2.687938 4.966165 4.656102 34 H 2.936104 2.588813 4.474385 2.435611 2.755848 35 H 6.185871 2.680741 4.498896 6.012698 6.307557 36 H 3.745447 5.610562 3.080393 3.329105 4.065247 37 H 2.444491 6.546522 8.100846 5.261273 6.108596 38 H 4.422121 8.059114 9.409096 7.195777 8.110514 39 H 6.774932 9.894905 11.146119 9.473105 10.414460 40 H 7.129965 9.164816 8.994835 9.036121 9.973201 41 H 4.922912 7.117994 6.701621 6.583942 7.509746 42 H 5.271678 6.514889 2.260436 3.356464 3.553948 43 H 4.716618 6.957900 3.798358 2.586871 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614699 6.142380 0.000000 10 N 15.681861 14.229946 13.668318 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812663 15.414442 12 C 1.322135 2.198687 1.341038 7.191094 14.596184 13 C 3.609407 2.432116 1.454894 4.900116 12.347549 14 C 4.488318 2.865578 2.438041 3.775602 11.377513 15 C 4.917386 3.695361 3.265285 3.602137 10.981528 16 C 5.557669 4.185558 4.194385 4.011380 11.117196 17 C 6.127738 5.116516 5.115265 4.810206 11.356383 18 C 6.369732 5.772536 5.471325 5.080420 11.223615 19 C 5.583404 5.244841 4.673859 5.042180 11.453381 20 C 4.690087 4.166748 3.464505 4.533732 11.497245 21 C 5.776260 4.323727 3.754440 2.409987 9.955403 22 C 7.085748 5.389735 5.042054 1.300424 8.874953 23 C 9.194677 7.251698 7.177713 2.308152 7.766230 24 C 9.302225 7.562102 7.249996 1.377838 6.863455 25 C 10.629269 8.974498 8.577364 2.459842 5.388396 26 C 11.808559 10.035742 9.744023 3.742485 4.831461 27 C 13.042866 11.337616 10.979399 4.880763 3.508986 28 C 13.214214 11.682650 11.180500 5.072721 2.596002 29 C 12.182208 10.795968 10.189920 4.225591 3.509295 30 C 10.854244 9.421506 8.848578 2.839421 4.832774 31 C 14.575611 13.091307 12.553165 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566374 16.170905 33 H 2.152953 3.226296 2.128883 7.333692 14.511324 34 H 5.897086 4.202799 4.476223 4.100143 11.196772 35 H 7.409092 6.856510 6.551598 5.490689 10.939721 36 H 6.017325 4.869785 4.028286 2.569636 9.721747 37 H 10.054440 8.029109 8.069652 3.351579 7.731193 38 H 11.850255 9.949168 9.792948 4.098172 5.634814 39 H 13.955194 12.178197 11.885000 5.846533 3.488494 40 H 12.501467 11.272629 10.566455 4.859362 3.489095 41 H 10.075240 8.793140 8.119335 2.464872 5.650918 42 H 3.931895 3.305289 2.070069 4.944810 12.131369 43 H 4.146461 2.795821 2.086340 5.124124 12.450963 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059180 3.622717 1.516470 0.000000 15 C 4.633023 4.123473 2.682264 1.560292 0.000000 16 C 5.030248 5.058307 3.891179 2.586489 1.481838 17 C 5.725694 5.740962 4.981283 3.820166 2.454485 18 C 6.271950 5.857475 5.295032 4.365229 2.817961 19 C 5.713454 4.910279 4.480469 3.866198 2.422313 20 C 4.787952 3.853586 3.152908 2.665627 1.472107 21 C 5.473354 4.790327 2.596709 1.470019 1.577046 22 C 6.611668 6.176016 3.880864 2.616201 2.672098 23 C 8.507390 8.406293 6.081962 4.784123 4.869901 24 C 8.798357 8.378455 6.035647 4.829424 4.724500 25 C 10.197688 9.648473 7.314638 6.184702 5.966098 26 C 11.283480 10.872615 8.496802 7.330634 7.183737 27 C 12.575697 12.064509 9.701479 8.582104 8.362390 28 C 12.883269 12.165416 9.875665 8.846305 8.508256 29 C 11.955087 11.094498 8.888453 7.933239 7.519098 30 C 10.589738 9.789798 7.559256 6.561995 6.185620 31 C 14.282485 13.504297 11.238004 10.244410 9.870491 32 H 1.080344 3.137247 4.463870 4.874705 5.396141 33 H 3.152567 1.080367 2.872638 4.071168 4.444105 34 H 5.140157 5.498968 4.171109 2.766753 2.224460 35 H 7.335220 6.905247 6.325663 5.357361 3.799883 36 H 5.941489 4.880470 2.758627 2.181823 2.210454 37 H 9.280178 9.329309 7.023679 5.723080 5.842968 38 H 11.212141 10.988964 8.597659 7.384308 7.353556 39 H 13.429307 13.006027 10.618743 9.477082 9.300835 40 H 12.384495 11.373767 9.273062 8.416217 7.922936 41 H 9.912775 8.976144 6.844119 5.936563 5.481751 42 H 4.144966 2.665425 1.087058 2.177443 2.910826 43 H 3.901378 3.166777 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635820 3.734204 4.061907 3.636024 2.650330 22 C 3.089258 4.138367 4.658955 4.589428 3.875579 23 C 4.716444 5.575389 6.319402 6.622355 6.135454 24 C 4.823244 5.569164 6.005653 6.185532 5.771772 25 C 6.079815 6.651021 6.899507 7.103577 6.838611 26 C 7.148190 7.703334 8.065792 8.383524 8.141319 27 C 8.356175 8.808253 9.037648 9.355380 9.204796 28 C 8.637587 8.994343 8.998026 9.221597 9.153053 29 C 7.788371 8.122690 7.979155 8.084455 8.025679 30 C 6.477143 6.911349 6.863690 6.943145 6.785730 31 C 10.003820 10.288825 10.209257 10.437059 10.436859 32 H 5.549842 6.165087 6.837441 6.435441 5.622509 33 H 5.552799 6.155660 6.029527 4.912411 3.901297 34 H 1.082984 2.110058 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088550 2.162303 3.331274 36 H 3.477961 4.390089 4.380179 3.704262 2.727364 37 H 5.537899 6.339842 7.173451 7.582866 7.140236 38 H 7.195938 7.822345 8.368405 8.753569 8.450827 39 H 9.216475 9.667479 9.969027 10.346961 10.199037 40 H 8.287970 8.536752 8.212723 8.232622 8.247317 41 H 5.932958 6.345842 6.148256 6.087777 5.927024 42 H 4.315274 5.254615 5.273154 4.257591 2.956521 43 H 4.670778 5.865173 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404463 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488824 5.518159 4.955099 3.765076 2.422232 30 C 5.126977 4.131838 3.774128 2.485890 1.400732 31 C 8.831635 7.726844 6.621230 5.705454 4.230390 32 H 6.299061 7.326570 9.052298 9.464438 10.893426 33 H 5.004846 6.456649 8.791245 8.601182 9.775373 34 H 2.959510 3.056498 4.259526 4.668605 6.013119 35 H 4.878540 5.282701 6.697705 6.297080 7.005718 36 H 1.085497 2.132420 4.487383 3.914006 4.948100 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296664 4.842525 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065786 4.654203 3.406304 40 H 6.950411 6.155818 5.898601 4.635086 3.406621 41 H 4.470065 3.733624 4.042126 2.677024 2.147235 42 H 2.751390 4.143560 6.477290 6.201087 7.347403 43 H 3.086802 4.116131 6.092356 6.138928 7.417100 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916732 13.236449 13.617338 12.743351 11.368036 33 H 11.057312 12.179708 12.161514 11.017340 9.768106 34 H 6.935292 8.214592 8.668412 7.962441 6.634565 35 H 8.117049 8.972764 8.855306 7.858277 6.870009 36 H 6.270229 7.334691 7.315587 6.227782 4.936422 37 H 2.909426 4.244467 5.282996 5.313729 4.315796 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393575 2.147392 1.083391 42 H 8.611527 9.726681 9.747599 8.659253 7.390384 43 H 8.515239 9.731378 9.979198 9.069474 7.753387 31 32 33 34 35 31 C 0.000000 32 H 15.030036 0.000000 33 H 13.451971 4.168720 0.000000 34 H 10.064685 5.530139 6.128860 0.000000 35 H 9.980331 7.868271 7.020478 4.186041 0.000000 36 H 8.634858 6.864902 4.859375 3.970500 5.126497 37 H 6.625220 9.746623 9.768506 4.953104 7.493743 38 H 4.586469 11.771446 11.271206 6.822230 8.481081 39 H 2.674091 14.050148 13.159933 8.994163 9.885292 40 H 2.674128 13.217769 11.199135 8.582369 8.028699 41 H 4.600057 10.739628 8.883756 6.241483 6.196349 42 H 11.056241 5.194191 2.568072 4.799453 6.245792 43 H 11.341526 4.809056 3.515618 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621964 2.243498 0.000000 39 H 8.335014 4.695117 2.459678 0.000000 40 H 6.548312 6.336487 4.959114 4.301788 0.000000 41 H 4.130450 4.790722 4.296396 4.958221 2.482534 42 H 2.486071 7.483302 8.843341 10.695908 8.924252 43 H 3.240736 6.969162 8.548078 10.602348 9.506708 41 42 43 41 H 0.000000 42 H 6.570565 0.000000 43 H 7.122679 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276208 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2468273047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000012 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2954 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000057 -0.000000195 -0.000001074 2 9 -0.000000056 0.000001541 0.000000038 3 9 -0.000000020 0.000001292 0.000001036 4 8 0.000000018 0.000000911 -0.000000933 5 1 -0.000000039 0.000001337 -0.000000951 6 7 0.000000160 0.000002568 0.000000090 7 7 -0.000000101 0.000002001 -0.000000670 8 7 0.000000197 0.000001650 -0.000000120 9 7 -0.000000185 -0.000000703 0.000000098 10 7 -0.000000233 -0.000003819 0.000000775 11 6 0.000000080 0.000002623 -0.000000628 12 6 0.000000254 0.000002062 0.000000190 13 6 0.000000046 0.000001031 -0.000000020 14 6 -0.000000017 0.000000812 -0.000000215 15 6 0.000000008 0.000001092 0.000000020 16 6 0.000000293 0.000001067 0.000000022 17 6 0.000000155 0.000001195 0.000000369 18 6 0.000000065 0.000001358 0.000000921 19 6 0.000000468 0.000001378 0.000001180 20 6 0.000000207 0.000000931 0.000000840 21 6 0.000000092 0.000000258 -0.000000047 22 6 -0.000000009 -0.000000252 -0.000000394 23 6 -0.000000120 -0.000000810 -0.000000937 24 6 -0.000000098 -0.000001054 -0.000000322 25 6 -0.000000100 -0.000001716 -0.000000177 26 6 -0.000000099 -0.000002083 -0.000000632 27 6 -0.000000219 -0.000002889 -0.000000366 28 6 -0.000000155 -0.000002782 0.000000300 29 6 -0.000000027 -0.000002280 0.000000537 30 6 -0.000000089 -0.000001924 0.000000436 31 6 -0.000000165 -0.000003330 0.000000712 32 1 0.000000074 0.000002947 -0.000000803 33 1 0.000000218 0.000001861 0.000000689 34 1 0.000000007 0.000001130 -0.000000562 35 1 0.000000102 0.000001224 0.000001253 36 1 0.000000015 0.000000002 0.000000408 37 1 -0.000000172 -0.000001054 -0.000001368 38 1 -0.000000189 -0.000001986 -0.000000989 39 1 -0.000000237 -0.000003002 -0.000000562 40 1 -0.000000092 -0.000002465 0.000001197 41 1 -0.000000066 -0.000001504 0.000000794 42 1 0.000000085 0.000000799 0.000000333 43 1 0.000000003 0.000000777 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000091 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 113 114 144 210 DE= -2.50D-11 DEPred=-5.26D-12 R= 4.75D+00 Trust test= 4.75D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00008 0.00250 0.00301 0.00367 0.00739 Eigenvalues --- 0.01120 0.01365 0.01565 0.01618 0.01770 Eigenvalues --- 0.01833 0.01928 0.01959 0.02010 0.02066 Eigenvalues --- 0.02093 0.02127 0.02148 0.02162 0.02176 Eigenvalues --- 0.02198 0.02207 0.02247 0.02292 0.02387 Eigenvalues --- 0.02532 0.02549 0.02634 0.02762 0.02980 Eigenvalues --- 0.03294 0.03762 0.04550 0.05332 0.05695 Eigenvalues --- 0.05902 0.05939 0.06715 0.06901 0.07587 Eigenvalues --- 0.07866 0.08871 0.09246 0.10816 0.12385 Eigenvalues --- 0.13537 0.14100 0.14541 0.14884 0.15771 Eigenvalues --- 0.15963 0.15988 0.16003 0.16042 0.16128 Eigenvalues --- 0.16215 0.17435 0.18597 0.20535 0.20909 Eigenvalues --- 0.21970 0.22582 0.22652 0.23107 0.23610 Eigenvalues --- 0.24016 0.24351 0.24708 0.24861 0.25364 Eigenvalues --- 0.26114 0.26743 0.27238 0.27549 0.28855 Eigenvalues --- 0.30453 0.30887 0.31024 0.32197 0.32977 Eigenvalues --- 0.33149 0.34455 0.34520 0.34732 0.34930 Eigenvalues --- 0.35137 0.35297 0.35405 0.35449 0.35464 Eigenvalues --- 0.35504 0.35683 0.35779 0.35859 0.35951 Eigenvalues --- 0.36217 0.38132 0.40119 0.41079 0.42429 Eigenvalues --- 0.42552 0.45183 0.45671 0.45972 0.46032 Eigenvalues --- 0.47622 0.47802 0.48420 0.50339 0.50733 Eigenvalues --- 0.51363 0.51926 0.52035 0.53488 0.54404 Eigenvalues --- 0.55331 0.56507 0.57973 0.59908 0.63853 Eigenvalues --- 0.65601 0.72327 1.31392 Eigenvalue 1 is 7.82D-05 Eigenvector: D87 D85 D88 D86 D92 1 0.50039 0.48878 0.48427 0.47266 0.06999 D99 D83 D90 D72 D84 1 -0.05751 0.05694 0.05395 -0.05161 0.04580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.60783678D-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: -0.07728 1.07728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 0.00000 2.06612 R21 2.94852 -0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 -0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 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D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.883320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636754 5.304939 7.292579 2 9 0 -1.112306 7.929018 3.839524 3 9 0 3.889943 9.619462 3.879541 4 8 0 3.111857 5.625457 4.902892 5 1 0 3.255952 5.387748 3.965293 6 7 0 5.261707 7.451476 0.951948 7 7 0 4.353254 6.048848 2.459994 8 7 0 4.952829 7.085643 3.083799 9 7 0 2.052621 7.543066 8.479017 10 7 0 -0.385627 9.409255 15.450068 11 6 0 4.561726 6.314273 1.182980 12 6 0 5.485940 7.911061 2.171186 13 6 0 4.938219 7.172754 4.536009 14 6 0 3.537383 6.927704 5.062589 15 6 0 2.418955 8.007008 4.925714 16 6 0 1.062349 7.513013 4.591902 17 6 0 0.117072 8.365629 4.152912 18 6 0 0.347554 9.796754 4.257124 19 6 0 1.635736 10.182292 4.203001 20 6 0 2.660522 9.346068 4.363877 21 6 0 3.072383 7.578968 6.295710 22 6 0 2.291696 6.919491 7.363177 23 6 0 1.000649 5.525906 8.868871 24 6 0 1.320308 6.766177 9.349992 25 6 0 0.952465 7.318228 10.667608 26 6 0 0.309124 6.531081 11.632157 27 6 0 -0.038372 7.064055 12.863095 28 6 0 0.260212 8.402472 13.146049 29 6 0 0.906529 9.198324 12.194152 30 6 0 1.248328 8.654685 10.964924 31 6 0 -0.097552 8.960134 14.422313 32 1 0 4.195846 5.665572 0.400381 33 1 0 6.012047 8.815966 2.438677 34 1 0 0.832060 6.462210 4.716943 35 1 0 -0.482256 10.433419 4.558809 36 1 0 3.700029 8.372153 6.689693 37 1 0 0.432939 4.739062 9.343469 38 1 0 0.080797 5.490772 11.427747 39 1 0 -0.535673 6.451494 13.606506 40 1 0 1.135692 10.233653 12.420260 41 1 0 1.748419 9.261534 10.219686 42 1 0 5.324481 8.148048 4.821141 43 1 0 5.582410 6.391130 4.947691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134853 0.000000 3 F 5.944813 5.280312 0.000000 4 O 2.826529 4.927545 4.195800 0.000000 5 H 3.701283 5.055250 4.279801 0.977938 0.000000 6 N 7.612589 7.013857 3.892647 4.854499 4.166806 7 N 5.593448 5.942263 3.870278 2.772739 1.976626 8 N 5.646335 6.169949 2.860624 2.971603 2.557200 9 N 2.567059 5.629442 5.370508 4.193790 5.144619 10 N 9.353078 11.727059 12.337009 11.738503 12.701720 11 C 6.848461 6.469874 4.318218 4.051461 3.210102 12 C 6.916413 6.805918 2.895568 4.280476 3.815596 13 C 4.689039 6.137254 2.741570 2.421639 2.518330 14 C 3.349419 4.911021 2.961328 1.379283 1.911733 15 C 3.676285 3.695362 2.420390 2.480407 2.912644 16 C 3.535419 2.338431 3.597203 2.803580 3.117897 17 C 4.640557 1.341720 3.985145 4.127923 4.330767 18 C 5.572470 2.407077 3.566864 5.045602 5.289922 19 C 5.773566 3.572267 2.345816 4.840818 5.066483 20 C 5.094715 4.064136 1.349371 3.786447 4.022648 21 C 2.868099 4.864875 3.266479 2.399522 3.204058 22 C 1.743763 5.002250 4.688279 2.898308 3.849889 23 C 1.714104 5.961028 7.070971 4.494007 5.399126 24 C 2.543285 6.134742 6.683569 4.928243 5.885726 25 C 3.989035 7.159544 7.746116 6.384387 7.345327 26 C 4.700847 8.043620 9.080937 7.345643 8.292878 27 C 6.077103 9.128326 10.132424 8.680918 9.635012 28 C 6.764074 9.419096 10.026175 9.153869 10.116784 29 C 6.302149 8.688304 8.843691 8.413757 9.367731 30 C 4.985759 7.541253 7.623095 7.028313 7.981119 31 C 8.197644 10.681214 11.290920 10.584882 11.548038 32 H 7.360802 6.717691 5.275545 4.631333 3.697185 33 H 7.418279 7.314743 2.687940 4.966166 4.656102 34 H 2.936104 2.588813 4.474386 2.435611 2.755848 35 H 6.185872 2.680738 4.498895 6.012699 6.307556 36 H 3.745448 5.610562 3.080390 3.329106 4.065247 37 H 2.444491 6.546526 8.100845 5.261275 6.108599 38 H 4.422120 8.059135 9.409096 7.195776 8.110515 39 H 6.774932 9.894924 11.146118 9.473105 10.414460 40 H 7.129965 9.164817 8.994832 9.036123 9.973202 41 H 4.922912 7.117992 6.701617 6.583943 7.509747 42 H 5.271680 6.514889 2.260435 3.356464 3.553947 43 H 4.716621 6.957899 3.798357 2.586870 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183116 6.614699 6.142379 0.000000 10 N 15.681861 14.229946 13.668318 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812662 15.414442 12 C 1.322134 2.198687 1.341038 7.191094 14.596184 13 C 3.609407 2.432116 1.454894 4.900115 12.347549 14 C 4.488319 2.865578 2.438042 3.775601 11.377514 15 C 4.917385 3.695359 3.265284 3.602139 10.981531 16 C 5.557667 4.185554 4.194383 4.011385 11.117201 17 C 6.127734 5.116511 5.115262 4.810212 11.356390 18 C 6.369727 5.772530 5.471322 5.080427 11.223623 19 C 5.583401 5.244839 4.673858 5.042184 11.453385 20 C 4.690085 4.166745 3.464504 4.533734 11.497246 21 C 5.776260 4.323727 3.754440 2.409987 9.955404 22 C 7.085749 5.389735 5.042055 1.300424 8.874953 23 C 9.194679 7.251699 7.177714 2.308152 7.766229 24 C 9.302226 7.562103 7.249997 1.377838 6.863455 25 C 10.629270 8.974498 8.577364 2.459843 5.388396 26 C 11.808560 10.035742 9.744022 3.742484 4.831461 27 C 13.042866 11.337616 10.979399 4.880763 3.508986 28 C 13.214214 11.682650 11.180500 5.072721 2.596002 29 C 12.182208 10.795968 10.189921 4.225592 3.509295 30 C 10.854244 9.421506 8.848579 2.839422 4.832774 31 C 14.575611 13.091307 12.553166 6.477197 1.158007 32 H 2.151683 2.100877 3.128954 8.566374 16.170904 33 H 2.152953 3.226296 2.128882 7.333692 14.511324 34 H 5.897085 4.202796 4.476222 4.100148 11.196777 35 H 7.409086 6.856504 6.551596 5.490699 10.939734 36 H 6.017326 4.869785 4.028286 2.569634 9.721746 37 H 10.054443 8.029112 8.069654 3.351579 7.731191 38 H 11.850255 9.949167 9.792945 4.098171 5.634814 39 H 13.955194 12.178197 11.884998 5.846533 3.488494 40 H 12.501467 11.272630 10.566457 4.859364 3.489095 41 H 10.075240 8.793141 8.119337 2.464873 5.650918 42 H 3.931896 3.305289 2.070069 4.944809 12.131368 43 H 4.146462 2.795821 2.086341 5.124122 12.450963 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059180 3.622717 1.516470 0.000000 15 C 4.633020 4.123472 2.682264 1.560293 0.000000 16 C 5.030244 5.058306 3.891178 2.586489 1.481837 17 C 5.725688 5.740959 4.981282 3.820166 2.454485 18 C 6.271944 5.857472 5.295031 4.365230 2.817961 19 C 5.713450 4.910278 4.480469 3.866199 2.422314 20 C 4.787949 3.853586 3.152907 2.665627 1.472106 21 C 5.473354 4.790327 2.596710 1.470019 1.577046 22 C 6.611668 6.176016 3.880864 2.616201 2.672099 23 C 8.507392 8.406295 6.081963 4.784123 4.869903 24 C 8.798357 8.378455 6.035646 4.829424 4.724503 25 C 10.197689 9.648473 7.314637 6.184702 5.966101 26 C 11.283481 10.872615 8.496799 7.330633 7.183741 27 C 12.575697 12.064508 9.701476 8.582104 8.362394 28 C 12.883269 12.165416 9.875665 8.846305 8.508259 29 C 11.955087 11.094498 8.888454 7.933239 7.519099 30 C 10.589738 9.789799 7.559257 6.561996 6.185621 31 C 14.282485 13.504297 11.238003 10.244410 9.870494 32 H 1.080343 3.137246 4.463870 4.874704 5.396138 33 H 3.152567 1.080367 2.872638 4.071168 4.444105 34 H 5.140154 5.498968 4.171109 2.766753 2.224460 35 H 7.335213 6.905244 6.325663 5.357363 3.799884 36 H 5.941488 4.880470 2.758628 2.181824 2.210454 37 H 9.280180 9.329311 7.023680 5.723081 5.842969 38 H 11.212142 10.988962 8.597655 7.384307 7.353561 39 H 13.429308 13.006026 10.618740 9.477082 9.300839 40 H 12.384495 11.373768 9.273065 8.416218 7.922937 41 H 9.912774 8.976145 6.844122 5.936564 5.481751 42 H 4.144966 2.665425 1.087058 2.177443 2.910826 43 H 3.901378 3.166777 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442589 2.734026 2.358884 1.332418 0.000000 21 C 2.635821 3.734204 4.061908 3.636025 2.650330 22 C 3.089260 4.138370 4.658959 4.589430 3.875579 23 C 4.716447 5.575393 6.319406 6.622357 6.135454 24 C 4.823249 5.569171 6.005660 6.185536 5.771773 25 C 6.079821 6.651029 6.899515 7.103581 6.838613 26 C 7.148198 7.703347 8.065805 8.383532 8.141322 27 C 8.356183 8.808266 9.037661 9.355387 9.204799 28 C 8.637592 8.994351 8.998035 9.221602 9.153055 29 C 7.788373 8.122694 7.979159 8.084456 8.025679 30 C 6.477145 6.911352 6.863693 6.943145 6.785729 31 C 10.003825 10.288833 10.209266 10.437063 10.436860 32 H 5.549836 6.165078 6.837432 6.435436 5.622505 33 H 5.552799 6.155658 6.029525 4.912411 3.901298 34 H 1.082984 2.110058 3.400789 3.840448 3.432865 35 H 3.303888 2.190822 1.088550 2.162303 3.331274 36 H 3.477961 4.390089 4.380179 3.704261 2.727363 37 H 5.537901 6.339846 7.173454 7.582868 7.140236 38 H 7.195949 7.822362 8.368421 8.753579 8.450831 39 H 9.216485 9.667494 9.969042 10.346970 10.199040 40 H 8.287971 8.536752 8.212723 8.232620 8.247316 41 H 5.932956 6.345839 6.148254 6.087774 5.927021 42 H 4.315274 5.254615 5.273153 4.257592 2.956522 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100110 4.722885 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778444 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488825 5.518159 4.955098 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831635 7.726844 6.621229 5.705454 4.230390 32 H 6.299060 7.326570 9.052299 9.464438 10.893426 33 H 5.004846 6.456650 8.791246 8.601181 9.775372 34 H 2.959510 3.056500 4.259530 4.668610 6.013125 35 H 4.878543 5.282706 6.697711 6.297090 7.005731 36 H 1.085497 2.132419 4.487382 3.914004 4.948098 37 H 4.931589 3.482930 1.080121 2.212840 2.945394 38 H 6.296662 4.842524 2.719413 2.734979 2.162685 39 H 8.230250 6.869658 5.065786 4.654203 3.406304 40 H 6.950413 6.155819 5.898600 4.635086 3.406621 41 H 4.470067 3.733625 4.042125 2.677024 2.147235 42 H 2.751390 4.143560 6.477289 6.201086 7.347401 43 H 3.086802 4.116131 6.092356 6.138927 7.417099 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916732 13.236449 13.617338 12.743350 11.368035 33 H 11.057310 12.179706 12.161513 11.017341 9.768107 34 H 6.935300 8.214600 8.668417 7.962443 6.634567 35 H 8.117068 8.972782 8.855320 7.858285 6.870016 36 H 6.270226 7.334689 7.315586 6.227782 4.936422 37 H 2.909426 4.244466 5.282994 5.313727 4.315794 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147392 1.083391 42 H 8.611523 9.726678 9.747597 8.659254 7.390384 43 H 8.515235 9.731374 9.979197 9.069476 7.753389 31 32 33 34 35 31 C 0.000000 32 H 15.030035 0.000000 33 H 13.451970 4.168719 0.000000 34 H 10.064690 5.530135 6.128860 0.000000 35 H 9.980344 7.868261 7.020477 4.186041 0.000000 36 H 8.634857 6.864901 4.859376 3.970500 5.126500 37 H 6.625218 9.746625 9.768507 4.953107 7.493748 38 H 4.586469 11.771448 11.271203 6.822241 8.481103 39 H 2.674091 14.050149 13.159931 8.994172 9.885313 40 H 2.674128 13.217768 11.199137 8.582369 8.028703 41 H 4.600057 10.739627 8.883757 6.241482 6.196350 42 H 11.056239 5.194191 2.568072 4.799453 6.245794 43 H 11.341526 4.809056 3.515618 4.756482 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621960 2.243499 0.000000 39 H 8.335011 4.695117 2.459678 0.000000 40 H 6.548313 6.336485 4.959114 4.301788 0.000000 41 H 4.130451 4.790720 4.296396 4.958221 2.482534 42 H 2.486072 7.483303 8.843335 10.695904 8.924254 43 H 3.240738 6.969164 8.548071 10.602343 9.506712 41 42 43 41 H 0.000000 42 H 6.570568 0.000000 43 H 7.122684 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276207 0.0637679 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2466481678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2713 1668. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 0.000000062 -0.000000105 -0.000001091 2 9 -0.000000092 0.000001481 0.000000007 3 9 0.000000006 0.000001246 0.000001058 4 8 -0.000000072 0.000000871 -0.000000866 5 1 -0.000000056 0.000001258 -0.000001036 6 7 0.000000068 0.000002478 0.000000193 7 7 0.000000041 0.000001961 -0.000000701 8 7 0.000000056 0.000001722 -0.000000247 9 7 -0.000000146 -0.000000688 0.000000008 10 7 -0.000000180 -0.000003871 0.000000763 11 6 -0.000000057 0.000002355 -0.000000714 12 6 0.000000362 0.000002349 0.000000567 13 6 0.000000066 0.000000999 0.000000018 14 6 0.000000174 0.000001132 -0.000000329 15 6 -0.000000109 0.000000716 0.000000284 16 6 0.000000169 0.000001068 -0.000000016 17 6 0.000000248 0.000001358 0.000000334 18 6 0.000000063 0.000001361 0.000000976 19 6 0.000000234 0.000001057 0.000001111 20 6 0.000000455 0.000001407 0.000000767 21 6 0.000000009 0.000000185 -0.000000008 22 6 -0.000000083 -0.000000180 -0.000000444 23 6 -0.000000218 -0.000000831 -0.000000950 24 6 -0.000000087 -0.000001106 -0.000000372 25 6 -0.000000128 -0.000001698 -0.000000170 26 6 -0.000000202 -0.000002081 -0.000000531 27 6 -0.000000228 -0.000002689 -0.000000387 28 6 -0.000000144 -0.000002818 0.000000310 29 6 -0.000000064 -0.000002384 0.000000737 30 6 -0.000000060 -0.000001876 0.000000460 31 6 -0.000000138 -0.000003332 0.000000537 32 1 0.000000124 0.000002908 -0.000000853 33 1 0.000000195 0.000001907 0.000000647 34 1 0.000000028 0.000001084 -0.000000545 35 1 0.000000156 0.000001259 0.000001303 36 1 0.000000116 -0.000000010 0.000000344 37 1 -0.000000181 -0.000001089 -0.000001370 38 1 -0.000000225 -0.000002010 -0.000001012 39 1 -0.000000252 -0.000003008 -0.000000605 40 1 -0.000000030 -0.000002497 0.000001186 41 1 -0.000000006 -0.000001489 0.000000791 42 1 0.000000093 0.000000809 0.000000338 43 1 0.000000031 0.000000791 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003871 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000072 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 113 114 211 DE= 5.32D-11 DEPred=-1.88D-12 R=-2.83D+01 Trust test=-2.83D+01 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00007 0.00250 0.00314 0.00396 0.00747 Eigenvalues --- 0.01120 0.01384 0.01562 0.01622 0.01781 Eigenvalues --- 0.01833 0.01933 0.01956 0.02017 0.02070 Eigenvalues --- 0.02095 0.02127 0.02147 0.02163 0.02177 Eigenvalues --- 0.02198 0.02207 0.02247 0.02289 0.02387 Eigenvalues --- 0.02539 0.02549 0.02638 0.02778 0.03002 Eigenvalues --- 0.03277 0.03870 0.04531 0.05322 0.05713 Eigenvalues --- 0.05904 0.05945 0.06720 0.06899 0.07595 Eigenvalues --- 0.07840 0.08849 0.09213 0.10913 0.12445 Eigenvalues --- 0.13679 0.14028 0.14543 0.14854 0.15769 Eigenvalues --- 0.15961 0.15991 0.16004 0.16040 0.16137 Eigenvalues --- 0.16247 0.17444 0.18597 0.20476 0.20939 Eigenvalues --- 0.21987 0.22611 0.22641 0.23117 0.23647 Eigenvalues --- 0.24008 0.24343 0.24759 0.24854 0.25360 Eigenvalues --- 0.26086 0.26846 0.27334 0.27548 0.28866 Eigenvalues --- 0.30304 0.30857 0.31031 0.32160 0.32898 Eigenvalues --- 0.33161 0.34456 0.34502 0.34739 0.34921 Eigenvalues --- 0.35130 0.35297 0.35401 0.35447 0.35467 Eigenvalues --- 0.35501 0.35688 0.35783 0.35837 0.35953 Eigenvalues --- 0.36209 0.38057 0.39969 0.40884 0.42450 Eigenvalues --- 0.42562 0.45313 0.45710 0.45964 0.45980 Eigenvalues --- 0.47704 0.47872 0.48868 0.50556 0.50643 Eigenvalues --- 0.51444 0.52044 0.52082 0.53349 0.54267 Eigenvalues --- 0.55315 0.56540 0.57817 0.59905 0.63499 Eigenvalues --- 0.65475 0.71240 1.31335 Eigenvalue 1 is 6.62D-05 Eigenvector: D87 D85 D88 D86 D92 1 0.49893 0.48599 0.48228 0.46935 0.07193 D99 D83 D90 D78 D76 1 -0.05827 0.05587 0.05536 -0.04964 -0.04800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.51718558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47106 0.52894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.102793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636805 5.304918 7.292594 2 9 0 -1.112309 7.929034 3.839585 3 9 0 3.889950 9.619455 3.879537 4 8 0 3.111860 5.625453 4.902887 5 1 0 3.255937 5.387752 3.965282 6 7 0 5.261692 7.451478 0.951933 7 7 0 4.353221 6.048861 2.459977 8 7 0 4.952821 7.085641 3.083783 9 7 0 2.052630 7.543062 8.479015 10 7 0 -0.385681 9.409275 15.450037 11 6 0 4.561689 6.314288 1.182963 12 6 0 5.485942 7.911053 2.171172 13 6 0 4.938225 7.172744 4.535994 14 6 0 3.537392 6.927698 5.062586 15 6 0 2.418968 8.007007 4.925728 16 6 0 1.062356 7.513018 4.591932 17 6 0 0.117076 8.365639 4.152957 18 6 0 0.347566 9.796763 4.257169 19 6 0 1.635749 10.182293 4.203027 20 6 0 2.660535 9.346067 4.363889 21 6 0 3.072408 7.578958 6.295714 22 6 0 2.291722 6.919481 7.363182 23 6 0 1.000687 5.525889 8.868881 24 6 0 1.320324 6.766169 9.349992 25 6 0 0.952465 7.318226 10.667601 26 6 0 0.309128 6.531079 11.632153 27 6 0 -0.038382 7.064058 12.863084 28 6 0 0.260183 8.402482 13.146029 29 6 0 0.906496 9.198334 12.194129 30 6 0 1.248309 8.654690 10.964908 31 6 0 -0.097595 8.960149 14.422286 32 1 0 4.195792 5.665598 0.400363 33 1 0 6.012071 8.815945 2.438664 34 1 0 0.832064 6.462216 4.716976 35 1 0 -0.482236 10.433432 4.558870 36 1 0 3.700064 8.372137 6.689695 37 1 0 0.432986 4.739040 9.343481 38 1 0 0.080816 5.490766 11.427750 39 1 0 -0.535680 6.451497 13.606498 40 1 0 1.135646 10.233668 12.420231 41 1 0 1.748398 9.261539 10.219669 42 1 0 5.324495 8.148034 4.821127 43 1 0 5.582416 6.391114 4.947666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134869 0.000000 3 F 5.944817 5.280314 0.000000 4 O 2.826523 4.927544 4.195797 0.000000 5 H 3.701277 5.055244 4.279794 0.977938 0.000000 6 N 7.612588 7.013878 3.892642 4.854501 4.166808 7 N 5.593438 5.942254 3.870260 2.772735 1.976624 8 N 5.646328 6.169955 2.860617 2.971603 2.557202 9 N 2.567059 5.629398 5.370507 4.193791 5.144618 10 N 9.353078 11.726965 12.337004 11.738504 12.701717 11 C 6.848457 6.469876 4.318203 4.051460 3.210102 12 C 6.916412 6.805942 2.895572 4.280479 3.815600 13 C 4.689029 6.137257 2.741570 2.421638 2.518334 14 C 3.349415 4.911021 2.961327 1.379283 1.911734 15 C 3.676291 3.695362 2.420391 2.480407 2.912640 16 C 3.535431 2.338431 3.597204 2.803580 3.117891 17 C 4.640572 1.341720 3.985146 4.127922 4.330760 18 C 5.572487 2.407078 3.566866 5.045601 5.289915 19 C 5.773578 3.572266 2.345817 4.840815 5.066474 20 C 5.094724 4.064139 1.349370 3.786446 4.022642 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002236 4.688281 2.898308 3.849887 23 C 1.714104 5.961012 7.070974 4.494004 5.399122 24 C 2.543285 6.134700 6.683569 4.928243 5.885723 25 C 3.989035 7.159482 7.746114 6.384387 7.345325 26 C 4.700848 8.043561 9.080936 7.345644 8.292876 27 C 6.077103 9.128255 10.132421 8.680919 9.635010 28 C 6.764073 9.419012 10.026171 9.153871 10.116781 29 C 6.302149 8.688217 8.843686 8.413758 9.367728 30 C 4.985758 7.541175 7.623091 7.028314 7.981116 31 C 8.197644 10.681124 11.290915 10.584884 11.548036 32 H 7.360798 6.717687 5.275526 4.631332 3.697185 33 H 7.418281 7.314778 2.687962 4.966171 4.656109 34 H 2.936112 2.588814 4.474386 2.435611 2.755844 35 H 6.185890 2.680741 4.498896 6.012697 6.307549 36 H 3.745444 5.610561 3.080397 3.329105 4.065247 37 H 2.444491 6.546516 8.100848 5.261271 6.108593 38 H 4.422121 8.059091 9.409096 7.195777 8.110514 39 H 6.774932 9.894857 11.146117 9.473106 10.414459 40 H 7.129964 9.164722 8.994826 9.036123 9.973199 41 H 4.922912 7.117913 6.701613 6.583944 7.509744 42 H 5.271670 6.514893 2.260440 3.356464 3.553950 43 H 4.716604 6.957901 3.798358 2.586869 2.717411 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142383 0.000000 10 N 15.681862 14.229941 13.668325 7.617300 0.000000 11 C 1.355205 1.320862 2.088322 7.812659 15.414435 12 C 1.322135 2.198687 1.341038 7.191101 14.596194 13 C 3.609407 2.432116 1.454894 4.900123 12.347566 14 C 4.488320 2.865572 2.438041 3.775603 11.377516 15 C 4.917391 3.695348 3.265284 3.602124 10.981507 16 C 5.557679 4.185544 4.194387 4.011354 11.117151 17 C 6.127750 5.116499 5.115267 4.810175 11.356318 18 C 6.369739 5.772516 5.471324 5.080393 11.223551 19 C 5.583406 5.244820 4.673855 5.042163 11.453339 20 C 4.690088 4.166729 3.464502 4.533722 11.497221 21 C 5.776262 4.323720 3.754439 2.409987 9.955404 22 C 7.085750 5.389729 5.042054 1.300423 8.874953 23 C 9.194678 7.251691 7.177711 2.308152 7.766229 24 C 9.302227 7.562097 7.249998 1.377838 6.863454 25 C 10.629271 8.974493 8.577368 2.459842 5.388396 26 C 11.808561 10.035738 9.744026 3.742484 4.831460 27 C 13.042868 11.337612 10.979403 4.880762 3.508986 28 C 13.214215 11.682645 11.180506 5.072720 2.596002 29 C 12.182209 10.795963 10.189927 4.225591 3.509295 30 C 10.854244 9.421500 8.848584 2.839421 4.832774 31 C 14.575612 13.091302 12.553172 6.477197 1.158007 32 H 2.151684 2.100878 3.128955 8.566366 16.170891 33 H 2.152953 3.226297 2.128883 7.333706 14.511344 34 H 5.897100 4.202791 4.476227 4.100116 11.196725 35 H 7.409099 6.856490 6.551597 5.490658 10.939641 36 H 6.017326 4.869778 4.028284 2.569644 9.721757 37 H 10.054441 8.029103 8.069650 3.351580 7.731192 38 H 11.850258 9.949164 9.792948 4.098171 5.634814 39 H 13.955195 12.178193 11.885003 5.846532 3.488493 40 H 12.501467 11.272624 10.566463 4.859362 3.489096 41 H 10.075240 8.793134 8.119342 2.464872 5.650918 42 H 3.931895 3.305288 2.070069 4.944819 12.131387 43 H 4.146458 2.795828 2.086341 5.124139 12.450995 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622721 1.516470 0.000000 15 C 4.633016 4.123483 2.682264 1.560292 0.000000 16 C 5.030244 5.058323 3.891180 2.586488 1.481838 17 C 5.725687 5.740980 4.981285 3.820165 2.454485 18 C 6.271938 5.857491 5.295033 4.365229 2.817961 19 C 5.713438 4.910291 4.480469 3.866197 2.422312 20 C 4.787939 3.853596 3.152907 2.665627 1.472107 21 C 5.473351 4.790332 2.596709 1.470019 1.577045 22 C 6.611665 6.176021 3.880865 2.616200 2.672095 23 C 8.507387 8.406297 6.081961 4.784122 4.869900 24 C 8.798353 8.378461 6.035652 4.829424 4.724491 25 C 10.197684 9.648480 7.314647 6.184703 5.966084 26 C 11.283477 10.872622 8.496808 7.330635 7.183727 27 C 12.575692 12.064516 9.701488 8.582105 8.362377 28 C 12.883263 12.165425 9.875679 8.846307 8.508238 29 C 11.955080 11.094507 8.888469 7.933241 7.519076 30 C 10.589731 9.789807 7.559271 6.561997 6.185599 31 C 14.282478 13.504307 11.238019 10.244412 9.870471 32 H 1.080344 3.137248 4.463871 4.874701 5.396130 33 H 3.152568 1.080367 2.872638 4.071177 4.444126 34 H 5.140158 5.498984 4.171111 2.766752 2.224459 35 H 7.335208 6.905263 6.325663 5.357361 3.799883 36 H 5.941485 4.880473 2.758626 2.181823 2.210454 37 H 9.280175 9.329311 7.023676 5.723078 5.842968 38 H 11.212139 10.988968 8.597661 7.384308 7.353552 39 H 13.429304 13.006034 10.618751 9.477083 9.300824 40 H 12.384486 11.373778 9.273082 8.416220 7.922911 41 H 9.912766 8.976154 6.844137 5.936566 5.481727 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734029 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636025 2.650332 22 C 3.089249 4.138358 4.658950 4.589425 3.875577 23 C 4.716437 5.575382 6.319399 6.622355 6.135454 24 C 4.823222 5.569137 6.005631 6.185519 5.771764 25 C 6.079784 6.650980 6.899470 7.103554 6.838598 26 C 7.148166 7.703302 8.065764 8.383507 8.141310 27 C 8.356145 8.808212 9.037610 9.355356 9.204783 28 C 8.637547 8.994286 8.997971 9.221561 9.153033 29 C 7.788324 8.122624 7.979089 8.084411 8.025655 30 C 6.477100 6.911289 6.863631 6.943105 6.785708 31 C 10.003776 10.288763 10.209196 10.437019 10.436837 32 H 5.549832 6.165072 6.837421 6.435418 5.622491 33 H 5.552825 6.155692 6.029559 4.912441 3.901322 34 H 1.082984 2.110058 3.400789 3.840446 3.432866 35 H 3.303888 2.190824 1.088551 2.162303 3.331274 36 H 3.477959 4.390089 4.380181 3.704265 2.727367 37 H 5.537895 6.339839 7.173453 7.582869 7.140238 38 H 7.195925 7.822329 8.368393 8.753563 8.450824 39 H 9.216449 9.667443 9.968995 10.346941 10.199026 40 H 8.287918 8.536676 8.212645 8.232568 8.247288 41 H 5.932909 6.345773 6.148186 6.087730 5.926996 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865173 6.283223 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722885 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404463 3.778443 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488825 5.518158 4.955098 3.765076 2.422232 30 C 5.126978 4.131838 3.774128 2.485890 1.400732 31 C 8.831635 7.726844 6.621229 5.705454 4.230390 32 H 6.299056 7.326565 9.052293 9.464430 10.893417 33 H 5.004857 6.456660 8.791253 8.601194 9.775387 34 H 2.959505 3.056485 4.259513 4.668578 6.013085 35 H 4.878539 5.282695 6.697703 6.297054 7.005674 36 H 1.085497 2.132421 4.487384 3.914010 4.948107 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296663 4.842525 2.719413 2.734979 2.162686 39 H 8.230251 6.869658 5.065786 4.654203 3.406304 40 H 6.950413 6.155817 5.898600 4.635086 3.406621 41 H 4.470067 3.733624 4.042126 2.677024 2.147235 42 H 2.751390 4.143561 6.477289 6.201093 7.347413 43 H 3.086802 4.116134 6.092355 6.138939 7.417118 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916724 13.236440 13.617326 12.743336 11.368022 33 H 11.057324 12.179722 12.161531 11.017360 9.768125 34 H 6.935263 8.214558 8.668369 7.962393 6.634520 35 H 8.117016 8.972717 8.855238 7.858195 6.869937 36 H 6.270234 7.334697 7.315596 6.227794 4.936434 37 H 2.909426 4.244467 5.282995 5.313728 4.315795 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611534 9.726691 9.747614 8.659272 7.390401 43 H 8.515252 9.731396 9.979225 9.069506 7.753416 31 32 33 34 35 31 C 0.000000 32 H 15.030022 0.000000 33 H 13.451989 4.168720 0.000000 34 H 10.064640 5.530137 6.128884 0.000000 35 H 9.980255 7.868251 7.020510 4.186041 0.000000 36 H 8.634867 6.864896 4.859384 3.970496 5.126498 37 H 6.625220 9.746619 9.768513 4.953095 7.493746 38 H 4.586469 11.771442 11.271214 6.822212 8.481066 39 H 2.674091 14.050141 13.159946 8.994133 9.885253 40 H 2.674128 13.217752 11.199158 8.582316 8.028601 41 H 4.600057 10.739613 8.883777 6.241434 6.196265 42 H 11.056258 5.194191 2.568073 4.799454 6.245794 43 H 11.341556 4.809061 3.515608 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621965 2.243500 0.000000 39 H 8.335019 4.695118 2.459677 0.000000 40 H 6.548326 6.336486 4.959114 4.301788 0.000000 41 H 4.130465 4.790721 4.296396 4.958221 2.482534 42 H 2.486070 7.483300 8.843343 10.695916 8.924276 43 H 3.240736 6.969158 8.548083 10.602363 9.506745 41 42 43 41 H 0.000000 42 H 6.570586 0.000000 43 H 7.122713 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276221 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2479145931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1873 7. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000266 -0.000000205 -0.000001045 2 9 0.000000077 0.000001527 0.000000052 3 9 0.000000263 0.000001437 0.000000968 4 8 0.000000042 0.000000877 -0.000001018 5 1 0.000000042 0.000001375 -0.000000820 6 7 0.000000280 0.000002780 -0.000000269 7 7 0.000000133 0.000001930 -0.000000585 8 7 0.000000104 0.000001617 -0.000000127 9 7 0.000000103 -0.000000776 0.000000034 10 7 -0.000000151 -0.000003837 0.000000780 11 6 0.000000298 0.000002747 -0.000000305 12 6 -0.000000115 0.000001777 0.000000028 13 6 -0.000000011 0.000000988 -0.000000143 14 6 -0.000000095 0.000000598 -0.000000247 15 6 0.000000013 0.000000983 0.000000083 16 6 0.000000027 0.000001251 -0.000000076 17 6 0.000000396 0.000001326 0.000000329 18 6 0.000000042 0.000001179 0.000001008 19 6 0.000000108 0.000001712 0.000001175 20 6 0.000000072 0.000000631 0.000000902 21 6 0.000000023 0.000000329 0.000000035 22 6 0.000000003 -0.000000281 -0.000000241 23 6 -0.000000078 -0.000000840 -0.000000978 24 6 -0.000000141 -0.000001063 -0.000000412 25 6 -0.000000102 -0.000001664 -0.000000130 26 6 -0.000000138 -0.000002133 -0.000000688 27 6 -0.000000222 -0.000002745 -0.000000196 28 6 -0.000000115 -0.000002869 0.000000196 29 6 -0.000000010 -0.000002270 0.000000651 30 6 -0.000000081 -0.000001912 0.000000425 31 6 -0.000000242 -0.000003312 0.000000781 32 1 0.000000118 0.000002956 -0.000000786 33 1 0.000000136 0.000001917 0.000000721 34 1 0.000000021 0.000001147 -0.000000599 35 1 0.000000247 0.000001134 0.000001153 36 1 -0.000000051 0.000000098 0.000000456 37 1 -0.000000190 -0.000001036 -0.000001379 38 1 -0.000000249 -0.000001979 -0.000001048 39 1 -0.000000265 -0.000002962 -0.000000605 40 1 -0.000000048 -0.000002518 0.000001219 41 1 -0.000000046 -0.000001531 0.000000778 42 1 0.000000077 0.000000855 0.000000338 43 1 -0.000000009 0.000000762 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 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 0.000000331 RMS 0.000000094 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 144 212 DE= -3.23D-11 DEPred=-1.10D-12 R= 2.93D+01 Trust test= 2.93D+01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00029 0.00250 0.00337 0.00556 0.00771 Eigenvalues --- 0.01070 0.01304 0.01550 0.01620 0.01799 Eigenvalues --- 0.01820 0.01898 0.01944 0.02022 0.02040 Eigenvalues --- 0.02094 0.02132 0.02145 0.02160 0.02175 Eigenvalues --- 0.02193 0.02206 0.02242 0.02286 0.02382 Eigenvalues --- 0.02538 0.02548 0.02669 0.02760 0.02923 Eigenvalues --- 0.03153 0.03540 0.04393 0.05292 0.05697 Eigenvalues --- 0.05900 0.05950 0.06717 0.06886 0.07540 Eigenvalues --- 0.07739 0.08748 0.09190 0.10095 0.12250 Eigenvalues --- 0.12734 0.14039 0.14467 0.14676 0.15764 Eigenvalues --- 0.15961 0.15968 0.16002 0.16044 0.16090 Eigenvalues --- 0.16144 0.17433 0.18592 0.19911 0.20872 Eigenvalues --- 0.21981 0.22391 0.22646 0.23136 0.23647 Eigenvalues --- 0.23950 0.24337 0.24638 0.24853 0.25036 Eigenvalues --- 0.26065 0.26716 0.27288 0.27463 0.28867 Eigenvalues --- 0.30111 0.30710 0.30990 0.32008 0.32463 Eigenvalues --- 0.33149 0.34385 0.34468 0.34730 0.34930 Eigenvalues --- 0.35111 0.35297 0.35392 0.35437 0.35465 Eigenvalues --- 0.35502 0.35694 0.35758 0.35854 0.35950 Eigenvalues --- 0.36211 0.37933 0.39475 0.40761 0.42260 Eigenvalues --- 0.42543 0.45280 0.45681 0.45971 0.45981 Eigenvalues --- 0.47526 0.47766 0.48103 0.50365 0.50530 Eigenvalues --- 0.51330 0.51963 0.52001 0.53403 0.54322 Eigenvalues --- 0.55193 0.56426 0.57584 0.59883 0.62745 Eigenvalues --- 0.65322 0.70243 1.31257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.13648956D-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: 1.18373 -0.18373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.386938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636764 5.304935 7.292584 2 9 0 -1.112305 7.929005 3.839523 3 9 0 3.889942 9.619462 3.879547 4 8 0 3.111860 5.625457 4.902894 5 1 0 3.255950 5.387750 3.965294 6 7 0 5.261707 7.451482 0.951948 7 7 0 4.353244 6.048858 2.459992 8 7 0 4.952826 7.085648 3.083798 9 7 0 2.052621 7.543066 8.479018 10 7 0 -0.385628 9.409259 15.450067 11 6 0 4.561717 6.314283 1.182978 12 6 0 5.485943 7.911063 2.171186 13 6 0 4.938220 7.172756 4.536008 14 6 0 3.537384 6.927704 5.062591 15 6 0 2.418955 8.007007 4.925717 16 6 0 1.062350 7.513008 4.591906 17 6 0 0.117072 8.365620 4.152910 18 6 0 0.347551 9.796746 4.257117 19 6 0 1.635732 10.182287 4.202994 20 6 0 2.660519 9.346066 4.363877 21 6 0 3.072386 7.578968 6.295711 22 6 0 2.291700 6.919490 7.363179 23 6 0 1.000656 5.525903 8.868875 24 6 0 1.320310 6.766176 9.349993 25 6 0 0.952465 7.318228 10.667608 26 6 0 0.309110 6.531086 11.632152 27 6 0 -0.038387 7.064061 12.863089 28 6 0 0.260211 8.402474 13.146048 29 6 0 0.906541 9.198321 12.194156 30 6 0 1.248340 8.654681 10.964929 31 6 0 -0.097554 8.960136 14.422312 32 1 0 4.195832 5.665586 0.400378 33 1 0 6.012057 8.815964 2.438679 34 1 0 0.832063 6.462205 4.716952 35 1 0 -0.482262 10.433411 4.558797 36 1 0 3.700032 8.372153 6.689694 37 1 0 0.432951 4.739057 9.343473 38 1 0 0.080771 5.490781 11.427738 39 1 0 -0.535699 6.451504 13.606497 40 1 0 1.135715 10.233648 12.420268 41 1 0 1.748443 9.261527 10.219695 42 1 0 5.324482 8.148049 4.821141 43 1 0 5.582411 6.391130 4.947687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134857 0.000000 3 F 5.944810 5.280315 0.000000 4 O 2.826527 4.927541 4.195799 0.000000 5 H 3.701281 5.055240 4.279800 0.977938 0.000000 6 N 7.612590 7.013854 3.892649 4.854502 4.166809 7 N 5.593445 5.942246 3.870271 2.772738 1.976626 8 N 5.646334 6.169942 2.860621 2.971604 2.557202 9 N 2.567059 5.629442 5.370503 4.193789 5.144618 10 N 9.353079 11.727061 12.337002 11.738502 12.701719 11 C 6.848460 6.469859 4.318214 4.051462 3.210104 12 C 6.916415 6.805920 2.895573 4.280479 3.815600 13 C 4.689037 6.137251 2.741568 2.421638 2.518332 14 C 3.349418 4.911019 2.961326 1.379283 1.911734 15 C 3.676285 3.695361 2.420390 2.480407 2.912642 16 C 3.535420 2.338431 3.597204 2.803578 3.117891 17 C 4.640561 1.341720 3.985147 4.127920 4.330758 18 C 5.572476 2.407077 3.566865 5.045600 5.289914 19 C 5.773571 3.572268 2.345816 4.840817 5.066478 20 C 5.094716 4.064137 1.349371 3.786447 4.022645 21 C 2.868099 4.864877 3.266476 2.399522 3.204057 22 C 1.743763 5.002252 4.688275 2.898307 3.849888 23 C 1.714104 5.961030 7.070968 4.494006 5.399124 24 C 2.543286 6.134743 6.683565 4.928243 5.885725 25 C 3.989035 7.159544 7.746110 6.384386 7.345326 26 C 4.700847 8.043610 9.080931 7.345644 8.292877 27 C 6.077104 9.128318 10.132417 8.680918 9.635011 28 C 6.764074 9.419097 10.026169 9.153869 10.116782 29 C 6.302150 8.688314 8.843685 8.413756 9.367729 30 C 4.985759 7.541264 7.623089 7.028312 7.981117 31 C 8.197645 10.681216 11.290913 10.584882 11.548037 32 H 7.360801 6.717671 5.275540 4.631334 3.697187 33 H 7.418282 7.314752 2.687952 4.966169 4.656107 34 H 2.936102 2.588813 4.474387 2.435610 2.755844 35 H 6.185881 2.680739 4.498895 6.012698 6.307549 36 H 3.745447 5.610566 3.080385 3.329105 4.065246 37 H 2.444491 6.546530 8.100842 5.261274 6.108596 38 H 4.422121 8.059118 9.409090 7.195778 8.110515 39 H 6.774933 9.894911 11.146112 9.473106 10.414460 40 H 7.129965 9.164833 8.994826 9.036121 9.973200 41 H 4.922912 7.118011 6.701613 6.583941 7.509744 42 H 5.271677 6.514890 2.260434 3.356464 3.553948 43 H 4.716618 6.957896 3.798355 2.586868 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614695 6.142379 0.000000 10 N 15.681861 14.229942 13.668317 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414439 12 C 1.322135 2.198687 1.341038 7.191096 14.596185 13 C 3.609407 2.432116 1.454894 4.900116 12.347550 14 C 4.488320 2.865575 2.438041 3.775601 11.377513 15 C 4.917386 3.695351 3.265283 3.602137 10.981528 16 C 5.557668 4.185543 4.194381 4.011381 11.117198 17 C 6.127730 5.116494 5.115256 4.810213 11.356392 18 C 6.369720 5.772512 5.471315 5.080432 11.223629 19 C 5.583394 5.244822 4.673851 5.042188 11.453389 20 C 4.690084 4.166734 3.464500 4.533733 11.497244 21 C 5.776261 4.323723 3.754439 2.409987 9.955403 22 C 7.085749 5.389732 5.042054 1.300424 8.874953 23 C 9.194680 7.251697 7.177713 2.308152 7.766230 24 C 9.302227 7.562100 7.249996 1.377838 6.863455 25 C 10.629270 8.974495 8.577364 2.459842 5.388397 26 C 11.808561 10.035741 9.744024 3.742485 4.831461 27 C 13.042867 11.337614 10.979400 4.880763 3.508986 28 C 13.214213 11.682647 11.180499 5.072720 2.596002 29 C 12.182207 10.795963 10.189918 4.225591 3.509295 30 C 10.854243 9.421501 8.848576 2.839420 4.832775 31 C 14.575610 13.091304 12.553165 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566370 16.170900 33 H 2.152953 3.226296 2.128882 7.333696 14.511327 34 H 5.897090 4.202790 4.476222 4.100141 11.196770 35 H 7.409078 6.856486 6.551589 5.490706 10.939744 36 H 6.017324 4.869780 4.028284 2.569636 9.721746 37 H 10.054443 8.029109 8.069653 3.351579 7.731193 38 H 11.850258 9.949168 9.792949 4.098172 5.634814 39 H 13.955195 12.178196 11.885001 5.846533 3.488494 40 H 12.501465 11.272624 10.566452 4.859362 3.489095 41 H 10.075238 8.793135 8.119332 2.464871 5.650918 42 H 3.931896 3.305288 2.070069 4.944809 12.131368 43 H 4.146460 2.795824 2.086341 5.124126 12.450967 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059179 3.622720 1.516470 0.000000 15 C 4.633016 4.123477 2.682265 1.560293 0.000000 16 C 5.030238 5.058310 3.891177 2.586487 1.481837 17 C 5.725674 5.740960 4.981280 3.820164 2.454485 18 C 6.271927 5.857472 5.295030 4.365229 2.817961 19 C 5.713435 4.910278 4.480469 3.866199 2.422315 20 C 4.787941 3.853588 3.152907 2.665627 1.472106 21 C 5.473351 4.790329 2.596709 1.470019 1.577046 22 C 6.611667 6.176018 3.880864 2.616200 2.672098 23 C 8.507391 8.406296 6.081962 4.784123 4.869902 24 C 8.798356 8.378457 6.035647 4.829423 4.724501 25 C 10.197687 9.648475 7.314638 6.184702 5.966098 26 C 11.283479 10.872618 8.496803 7.330634 7.183736 27 C 12.575695 12.064511 9.701480 8.582104 8.362390 28 C 12.883266 12.165417 9.875666 8.846304 8.508256 29 C 11.955083 11.094498 8.888452 7.933238 7.519098 30 C 10.589735 9.789798 7.559255 6.561994 6.185620 31 C 14.282482 13.504298 11.238004 10.244410 9.870491 32 H 1.080343 3.137247 4.463870 4.874702 5.396131 33 H 3.152567 1.080367 2.872638 4.071173 4.444115 34 H 5.140153 5.498974 4.171108 2.766752 2.224459 35 H 7.335195 6.905244 6.325663 5.357363 3.799885 36 H 5.941485 4.880470 2.758627 2.181823 2.210454 37 H 9.280179 9.329312 7.023679 5.723079 5.842969 38 H 11.212142 10.988967 8.597662 7.384309 7.353555 39 H 13.429307 13.006030 10.618745 9.477083 9.300834 40 H 12.384490 11.373766 9.273060 8.416216 7.922937 41 H 9.912770 8.976143 6.844117 5.936562 5.481753 42 H 4.144965 2.665426 1.087058 2.177443 2.910828 43 H 3.901379 3.166774 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442589 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734206 4.061912 3.636029 2.650330 22 C 3.089259 4.138372 4.658963 4.589434 3.875579 23 C 4.716445 5.575396 6.319411 6.622361 6.135454 24 C 4.823246 5.569172 6.005665 6.185540 5.771772 25 C 6.079817 6.651030 6.899520 7.103585 6.838611 26 C 7.148190 7.703340 8.065802 8.383530 8.141318 27 C 8.356175 8.808260 9.037659 9.355387 9.204795 28 C 8.637589 8.994353 8.998040 9.221606 9.153053 29 C 7.788374 8.122702 7.979172 8.084465 8.025680 30 C 6.477147 6.911361 6.863707 6.943155 6.785731 31 C 10.003821 10.288835 10.209272 10.437068 10.436859 32 H 5.549827 6.165060 6.837411 6.435417 5.622494 33 H 5.552808 6.155668 6.029534 4.912420 3.901308 34 H 1.082984 2.110058 3.400788 3.840448 3.432865 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477961 4.390093 4.380186 3.704267 2.727364 37 H 5.537901 6.339849 7.173460 7.582873 7.140236 38 H 7.195937 7.822349 8.368412 8.753574 8.450825 39 H 9.216475 9.667484 9.969036 10.346966 10.199035 40 H 8.287975 8.536765 8.212742 8.232633 8.247319 41 H 5.932963 6.345856 6.148276 6.087790 5.927026 42 H 4.315275 5.254616 5.273156 4.257595 2.956524 43 H 4.670775 5.865169 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404463 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488824 5.518158 4.955099 3.765076 2.422232 30 C 5.126977 4.131838 3.774128 2.485890 1.400732 31 C 8.831635 7.726844 6.621230 5.705455 4.230390 32 H 6.299057 7.326568 9.052297 9.464435 10.893423 33 H 5.004850 6.456654 8.791249 8.601186 9.775376 34 H 2.959507 3.056495 4.259524 4.668603 6.013117 35 H 4.878548 5.282713 6.697720 6.297098 7.005739 36 H 1.085497 2.132420 4.487382 3.914005 4.948100 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296664 4.842525 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065786 4.654203 3.406304 40 H 6.950411 6.155817 5.898601 4.635086 3.406622 41 H 4.470064 3.733624 4.042126 2.677023 2.147235 42 H 2.751390 4.143559 6.477288 6.201086 7.347402 43 H 3.086804 4.116133 6.092356 6.138930 7.417103 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916730 13.236446 13.617334 12.743345 11.368031 33 H 11.057316 12.179712 12.161516 11.017342 9.768109 34 H 6.935287 8.214588 8.668409 7.962440 6.634564 35 H 8.117066 8.972782 8.855329 7.858303 6.870035 36 H 6.270230 7.334691 7.315587 6.227781 4.936421 37 H 2.909426 4.244467 5.282996 5.313729 4.315796 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611527 9.726681 9.747598 8.659251 7.390381 43 H 8.515243 9.731382 9.979201 9.069476 7.753388 31 32 33 34 35 31 C 0.000000 32 H 15.030031 0.000000 33 H 13.451974 4.168720 0.000000 34 H 10.064683 5.530132 6.128870 0.000000 35 H 9.980354 7.868238 7.020485 4.186041 0.000000 36 H 8.634858 6.864897 4.859378 3.970498 5.126508 37 H 6.625221 9.746624 9.768510 4.953103 7.493758 38 H 4.586469 11.771446 11.271210 6.822224 8.481094 39 H 2.674091 14.050146 13.159937 8.994158 9.885308 40 H 2.674128 13.217763 11.199137 8.582369 8.028729 41 H 4.600057 10.739622 8.883758 6.241484 6.196380 42 H 11.056240 5.194191 2.568073 4.799453 6.245797 43 H 11.341530 4.809058 3.515613 4.756480 7.298735 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621965 2.243497 0.000000 39 H 8.335015 4.695117 2.459678 0.000000 40 H 6.548310 6.336488 4.959114 4.301788 0.000000 41 H 4.130447 4.790722 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843342 10.695908 8.924249 43 H 3.240739 6.969162 8.548083 10.602353 9.506708 41 42 43 41 H 0.000000 42 H 6.570561 0.000000 43 H 7.122679 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276209 0.0637679 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2468943353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000013 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2684 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3404 2665. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000045 -0.000000094 -0.000001029 2 9 0.000000122 0.000001548 0.000000065 3 9 -0.000000010 0.000001238 0.000001056 4 8 -0.000000064 0.000000880 -0.000000941 5 1 -0.000000034 0.000001328 -0.000000985 6 7 0.000000100 0.000002525 0.000000050 7 7 0.000000087 0.000002060 -0.000000646 8 7 0.000000086 0.000001596 -0.000000216 9 7 -0.000000129 -0.000000694 -0.000000038 10 7 -0.000000219 -0.000003855 0.000000778 11 6 0.000000065 0.000002494 -0.000000649 12 6 0.000000199 0.000002153 0.000000448 13 6 0.000000053 0.000000998 -0.000000065 14 6 0.000000187 0.000000774 -0.000000234 15 6 0.000000226 0.000001015 0.000000290 16 6 0.000000016 0.000000993 -0.000000079 17 6 -0.000000067 0.000001487 0.000000265 18 6 0.000000281 0.000001392 0.000000953 19 6 0.000000240 0.000000936 0.000001255 20 6 0.000000223 0.000001479 0.000000603 21 6 0.000000025 0.000000241 0.000000084 22 6 0.000000031 -0.000000242 -0.000000397 23 6 -0.000000178 -0.000000873 -0.000000927 24 6 -0.000000088 -0.000001133 -0.000000440 25 6 -0.000000109 -0.000001690 -0.000000164 26 6 -0.000000197 -0.000002095 -0.000000471 27 6 -0.000000171 -0.000002647 -0.000000331 28 6 -0.000000175 -0.000002821 0.000000345 29 6 -0.000000140 -0.000002402 0.000000768 30 6 -0.000000078 -0.000001832 0.000000473 31 6 -0.000000075 -0.000003380 0.000000435 32 1 0.000000091 0.000002925 -0.000000849 33 1 0.000000203 0.000001917 0.000000668 34 1 -0.000000003 0.000000953 -0.000000555 35 1 0.000000151 0.000001207 0.000001271 36 1 0.000000010 0.000000062 0.000000366 37 1 -0.000000180 -0.000001062 -0.000001364 38 1 -0.000000203 -0.000002023 -0.000001024 39 1 -0.000000224 -0.000002992 -0.000000616 40 1 -0.000000065 -0.000002501 0.000001174 41 1 -0.000000038 -0.000001496 0.000000773 42 1 0.000000101 0.000000845 0.000000348 43 1 -0.000000006 0.000000788 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000057 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 114 213 DE= -2.50D-11 DEPred=-2.39D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00033 0.00250 0.00335 0.00537 0.00723 Eigenvalues --- 0.01034 0.01371 0.01535 0.01613 0.01792 Eigenvalues --- 0.01822 0.01899 0.01952 0.02005 0.02060 Eigenvalues --- 0.02093 0.02132 0.02146 0.02155 0.02175 Eigenvalues --- 0.02194 0.02206 0.02239 0.02291 0.02356 Eigenvalues --- 0.02531 0.02547 0.02669 0.02733 0.02981 Eigenvalues --- 0.03136 0.03572 0.04133 0.05315 0.05699 Eigenvalues --- 0.05902 0.05939 0.06708 0.06862 0.07583 Eigenvalues --- 0.07812 0.08774 0.09238 0.10686 0.12409 Eigenvalues --- 0.13162 0.14008 0.14548 0.14712 0.15745 Eigenvalues --- 0.15961 0.15983 0.16002 0.16040 0.16120 Eigenvalues --- 0.16174 0.17442 0.18596 0.20120 0.20852 Eigenvalues --- 0.21974 0.22261 0.22627 0.23135 0.23503 Eigenvalues --- 0.23981 0.24317 0.24554 0.24860 0.25052 Eigenvalues --- 0.26027 0.26670 0.27144 0.27473 0.28826 Eigenvalues --- 0.30017 0.30949 0.30992 0.31998 0.32676 Eigenvalues --- 0.33148 0.34406 0.34467 0.34702 0.34930 Eigenvalues --- 0.35099 0.35297 0.35402 0.35440 0.35465 Eigenvalues --- 0.35500 0.35695 0.35738 0.35861 0.35952 Eigenvalues --- 0.36205 0.37924 0.39745 0.40852 0.42310 Eigenvalues --- 0.42537 0.45268 0.45626 0.45970 0.45976 Eigenvalues --- 0.47648 0.47704 0.48040 0.50277 0.50534 Eigenvalues --- 0.51221 0.51966 0.51980 0.53370 0.54243 Eigenvalues --- 0.55221 0.56522 0.57581 0.59879 0.63047 Eigenvalues --- 0.65270 0.71129 1.31320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.76624490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49607 0.50393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 0.00000 2.74935 R13 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-0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.801915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636773 5.304932 7.292585 2 9 0 -1.112306 7.929016 3.839540 3 9 0 3.889944 9.619460 3.879542 4 8 0 3.111859 5.625456 4.902892 5 1 0 3.255947 5.387750 3.965290 6 7 0 5.261703 7.451479 0.951944 7 7 0 4.353241 6.048856 2.459989 8 7 0 4.952826 7.085645 3.083794 9 7 0 2.052623 7.543065 8.479017 10 7 0 -0.385642 9.409262 15.450060 11 6 0 4.561711 6.314281 1.182975 12 6 0 5.485942 7.911060 2.171182 13 6 0 4.938221 7.172753 4.536005 14 6 0 3.537386 6.927702 5.062589 15 6 0 2.418958 8.007007 4.925719 16 6 0 1.062351 7.513012 4.591911 17 6 0 0.117073 8.365628 4.152923 18 6 0 0.347556 9.796753 4.257133 19 6 0 1.635738 10.182289 4.203004 20 6 0 2.660524 9.346066 4.363880 21 6 0 3.072391 7.578966 6.295712 22 6 0 2.291705 6.919488 7.363179 23 6 0 1.000663 5.525900 8.868875 24 6 0 1.320313 6.766174 9.349993 25 6 0 0.952465 7.318227 10.667606 26 6 0 0.309118 6.531083 11.632154 27 6 0 -0.038382 7.064058 12.863089 28 6 0 0.260203 8.402476 13.146043 29 6 0 0.906526 9.198325 12.194148 30 6 0 1.248329 8.654685 10.964922 31 6 0 -0.097565 8.960139 14.422305 32 1 0 4.195825 5.665585 0.400375 33 1 0 6.012058 8.815959 2.438674 34 1 0 0.832063 6.462209 4.716956 35 1 0 -0.482253 10.433419 4.558820 36 1 0 3.700040 8.372149 6.689694 37 1 0 0.432957 4.739054 9.343474 38 1 0 0.080790 5.490774 11.427743 39 1 0 -0.535687 6.451499 13.606499 40 1 0 1.135691 10.233655 12.420256 41 1 0 1.748425 9.261532 10.219686 42 1 0 5.324485 8.148044 4.821137 43 1 0 5.582412 6.391126 4.947683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134859 0.000000 3 F 5.944813 5.280314 0.000000 4 O 2.826526 4.927543 4.195799 0.000000 5 H 3.701280 5.055243 4.279798 0.977938 0.000000 6 N 7.612589 7.013861 3.892646 4.854501 4.166808 7 N 5.593444 5.942253 3.870269 2.772737 1.976625 8 N 5.646332 6.169947 2.860620 2.971603 2.557201 9 N 2.567059 5.629430 5.370506 4.193790 5.144618 10 N 9.353078 11.727035 12.337005 11.738503 12.701719 11 C 6.848459 6.469867 4.318212 4.051461 3.210103 12 C 6.916413 6.805925 2.895571 4.280478 3.815599 13 C 4.689035 6.137254 2.741569 2.421638 2.518332 14 C 3.349417 4.911020 2.961327 1.379283 1.911734 15 C 3.676287 3.695362 2.420390 2.480407 2.912642 16 C 3.535423 2.338431 3.597204 2.803579 3.117893 17 C 4.640563 1.341720 3.985146 4.127921 4.330761 18 C 5.572478 2.407077 3.566865 5.045601 5.289916 19 C 5.773572 3.572267 2.345816 4.840817 5.066478 20 C 5.094718 4.064138 1.349371 3.786447 4.022645 21 C 2.868098 4.864875 3.266479 2.399522 3.204057 22 C 1.743763 5.002247 4.688277 2.898308 3.849888 23 C 1.714104 5.961025 7.070971 4.494006 5.399124 24 C 2.543285 6.134732 6.683567 4.928243 5.885724 25 C 3.989035 7.159528 7.746113 6.384386 7.345326 26 C 4.700847 8.043600 9.080935 7.345643 8.292877 27 C 6.077103 9.128303 10.132421 8.680918 9.635011 28 C 6.764074 9.419074 10.026172 9.153869 10.116782 29 C 6.302149 8.688286 8.843688 8.413757 9.367730 30 C 4.985759 7.541238 7.623092 7.028313 7.981117 31 C 8.197644 10.681191 11.290916 10.584883 11.548037 32 H 7.360800 6.717680 5.275537 4.631334 3.697186 33 H 7.418281 7.314756 2.687951 4.966169 4.656106 34 H 2.936105 2.588813 4.474386 2.435610 2.755845 35 H 6.185881 2.680740 4.498895 6.012698 6.307551 36 H 3.745447 5.610564 3.080390 3.329105 4.065247 37 H 2.444491 6.546526 8.100844 5.261273 6.108596 38 H 4.422121 8.059115 9.409093 7.195777 8.110514 39 H 6.774932 9.894900 11.146115 9.473105 10.414459 40 H 7.129965 9.164799 8.994829 9.036122 9.973200 41 H 4.922912 7.117980 6.701615 6.583942 7.509745 42 H 5.271676 6.514890 2.260436 3.356464 3.553949 43 H 4.716615 6.957898 3.798356 2.586869 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614696 6.142380 0.000000 10 N 15.681861 14.229943 13.668319 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812660 15.414439 12 C 1.322135 2.198687 1.341038 7.191097 14.596188 13 C 3.609407 2.432116 1.454894 4.900117 12.347554 14 C 4.488320 2.865575 2.438041 3.775602 11.377514 15 C 4.917387 3.695352 3.265284 3.602134 10.981523 16 C 5.557670 4.185547 4.194383 4.011375 11.117186 17 C 6.127736 5.116500 5.115261 4.810203 11.356372 18 C 6.369727 5.772518 5.471320 5.080420 11.223607 19 C 5.583399 5.244826 4.673854 5.042180 11.453375 20 C 4.690085 4.166736 3.464502 4.533730 11.497239 21 C 5.776261 4.323723 3.754439 2.409987 9.955404 22 C 7.085749 5.389732 5.042054 1.300424 8.874953 23 C 9.194679 7.251696 7.177713 2.308152 7.766230 24 C 9.302226 7.562100 7.249997 1.377838 6.863455 25 C 10.629270 8.974495 8.577365 2.459842 5.388396 26 C 11.808560 10.035740 9.744024 3.742484 4.831461 27 C 13.042867 11.337614 10.979400 4.880763 3.508986 28 C 13.214214 11.682647 11.180501 5.072721 2.596002 29 C 12.182208 10.795965 10.189922 4.225592 3.509295 30 C 10.854243 9.421503 8.848579 2.839421 4.832774 31 C 14.575611 13.091304 12.553167 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566370 16.170899 33 H 2.152953 3.226296 2.128883 7.333697 14.511331 34 H 5.897091 4.202792 4.476223 4.100136 11.196760 35 H 7.409086 6.856492 6.551593 5.490691 10.939713 36 H 6.017325 4.869781 4.028285 2.569638 9.721749 37 H 10.054442 8.029108 8.069653 3.351579 7.731192 38 H 11.850257 9.949166 9.792948 4.098172 5.634814 39 H 13.955195 12.178195 11.885001 5.846533 3.488494 40 H 12.501466 11.272626 10.566457 4.859363 3.489095 41 H 10.075239 8.793137 8.119336 2.464872 5.650918 42 H 3.931896 3.305288 2.070069 4.944812 12.131373 43 H 4.146460 2.795824 2.086341 5.124129 12.450973 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622719 1.516470 0.000000 15 C 4.633017 4.123477 2.682265 1.560293 0.000000 16 C 5.030241 5.058312 3.891178 2.586488 1.481837 17 C 5.725681 5.740965 4.981282 3.820165 2.454485 18 C 6.271934 5.857477 5.295031 4.365229 2.817961 19 C 5.713439 4.910281 4.480469 3.866198 2.422314 20 C 4.787942 3.853589 3.152907 2.665627 1.472106 21 C 5.473352 4.790329 2.596709 1.470019 1.577046 22 C 6.611667 6.176018 3.880865 2.616200 2.672098 23 C 8.507390 8.406296 6.081962 4.784123 4.869901 24 C 8.798355 8.378457 6.035648 4.829424 4.724499 25 C 10.197686 9.648476 7.314640 6.184702 5.966095 26 C 11.283479 10.872618 8.496803 7.330634 7.183735 27 C 12.575695 12.064512 9.701481 8.582104 8.362388 28 C 12.883266 12.165419 9.875669 8.846305 8.508252 29 C 11.955084 11.094501 8.888457 7.933239 7.519092 30 C 10.589735 9.789801 7.559260 6.561995 6.185615 31 C 14.282482 13.504300 11.238008 10.244411 9.870486 32 H 1.080343 3.137247 4.463870 4.874702 5.396133 33 H 3.152567 1.080367 2.872638 4.071172 4.444115 34 H 5.140154 5.498975 4.171109 2.766752 2.224460 35 H 7.335203 6.905249 6.325663 5.357362 3.799884 36 H 5.941486 4.880471 2.758627 2.181823 2.210454 37 H 9.280178 9.329311 7.023678 5.723079 5.842969 38 H 11.212141 10.988966 8.597660 7.384308 7.353556 39 H 13.429306 13.006030 10.618745 9.477083 9.300833 40 H 12.384490 11.373770 9.273068 8.416218 7.922930 41 H 9.912770 8.976147 6.844124 5.936564 5.481745 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901380 3.166775 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635820 3.734204 4.061910 3.636027 2.650331 22 C 3.089257 4.138368 4.658958 4.589431 3.875578 23 C 4.716443 5.575391 6.319407 6.622359 6.135454 24 C 4.823240 5.569162 6.005654 6.185534 5.771770 25 C 6.079809 6.651017 6.899505 7.103576 6.838608 26 C 7.148185 7.703332 8.065793 8.383525 8.141317 27 C 8.356169 8.808249 9.037647 9.355379 9.204793 28 C 8.637578 8.994335 8.998021 9.221593 9.153049 29 C 7.788361 8.122679 7.979146 8.084449 8.025674 30 C 6.477134 6.911340 6.863683 6.943140 6.785725 31 C 10.003810 10.288815 10.209250 10.437054 10.436854 32 H 5.549830 6.165068 6.837419 6.435422 5.622496 33 H 5.552810 6.155672 6.029538 4.912423 3.901309 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390091 4.380183 3.704265 2.727365 37 H 5.537899 6.339846 7.173457 7.582871 7.140237 38 H 7.195937 7.822347 8.368409 8.753572 8.450827 39 H 9.216471 9.667476 9.969027 10.346961 10.199034 40 H 8.287959 8.536738 8.212711 8.232613 8.247310 41 H 5.932947 6.345830 6.148246 6.087770 5.927017 42 H 4.315275 5.254616 5.273155 4.257593 2.956523 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450746 6.306169 5.207411 4.267472 2.792395 29 C 6.488825 5.518159 4.955099 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831635 7.726844 6.621229 5.705455 4.230390 32 H 6.299057 7.326567 9.052297 9.464435 10.893422 33 H 5.004851 6.456654 8.791249 8.601187 9.775377 34 H 2.959508 3.056494 4.259523 4.668598 6.013111 35 H 4.878544 5.282706 6.697713 6.297084 7.005719 36 H 1.085497 2.132420 4.487383 3.914006 4.948101 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296663 4.842525 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065786 4.654203 3.406304 40 H 6.950412 6.155818 5.898601 4.635086 3.406622 41 H 4.470066 3.733624 4.042126 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201088 7.347405 43 H 3.086803 4.116132 6.092356 6.138932 7.417106 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916729 13.236445 13.617333 12.743344 11.368030 33 H 11.057316 12.179713 12.161519 11.017347 9.768112 34 H 6.935284 8.214583 8.668400 7.962429 6.634553 35 H 8.117053 8.972765 8.855302 7.858269 6.870004 36 H 6.270230 7.334692 7.315589 6.227785 4.936425 37 H 2.909426 4.244467 5.282995 5.313728 4.315795 38 H 1.084508 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611528 9.726683 9.747602 8.659257 7.390387 43 H 8.515243 9.731384 9.979206 9.069484 7.753396 31 32 33 34 35 31 C 0.000000 32 H 15.030030 0.000000 33 H 13.451977 4.168720 0.000000 34 H 10.064674 5.530134 6.128871 0.000000 35 H 9.980325 7.868247 7.020489 4.186041 0.000000 36 H 8.634860 6.864898 4.859379 3.970498 5.126503 37 H 6.625220 9.746623 9.768510 4.953102 7.493752 38 H 4.586469 11.771445 11.271209 6.822225 8.481088 39 H 2.674091 14.050145 13.159937 8.994155 9.885294 40 H 2.674128 13.217762 11.199143 8.582355 8.028688 41 H 4.600057 10.739621 8.883763 6.241471 6.196341 42 H 11.056245 5.194191 2.568073 4.799453 6.245795 43 H 11.341536 4.809058 3.515613 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621964 2.243498 0.000000 39 H 8.335015 4.695117 2.459678 0.000000 40 H 6.548315 6.336486 4.959114 4.301788 0.000000 41 H 4.130454 4.790721 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843340 10.695909 8.924258 43 H 3.240738 6.969161 8.548080 10.602353 9.506719 41 42 43 41 H 0.000000 42 H 6.570570 0.000000 43 H 7.122690 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276212 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471047758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000001 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2147 396. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000092 -0.000000106 -0.000001057 2 9 0.000000064 0.000001515 0.000000039 3 9 0.000000127 0.000001318 0.000001027 4 8 -0.000000025 0.000000900 -0.000000903 5 1 -0.000000008 0.000001320 -0.000000981 6 7 0.000000149 0.000002565 0.000000029 7 7 0.000000057 0.000002007 -0.000000643 8 7 0.000000093 0.000001631 -0.000000194 9 7 -0.000000029 -0.000000722 -0.000000032 10 7 -0.000000183 -0.000003855 0.000000799 11 6 0.000000105 0.000002535 -0.000000578 12 6 0.000000165 0.000002101 0.000000344 13 6 0.000000028 0.000000998 -0.000000085 14 6 0.000000094 0.000000789 -0.000000246 15 6 0.000000042 0.000000934 0.000000195 16 6 0.000000056 0.000001080 -0.000000049 17 6 0.000000166 0.000001464 0.000000319 18 6 0.000000163 0.000001244 0.000000966 19 6 0.000000166 0.000001245 0.000001181 20 6 0.000000198 0.000001177 0.000000779 21 6 0.000000012 0.000000225 0.000000066 22 6 -0.000000024 -0.000000234 -0.000000351 23 6 -0.000000155 -0.000000878 -0.000000959 24 6 -0.000000103 -0.000001106 -0.000000439 25 6 -0.000000108 -0.000001681 -0.000000157 26 6 -0.000000227 -0.000002116 -0.000000499 27 6 -0.000000179 -0.000002543 -0.000000287 28 6 -0.000000175 -0.000002801 0.000000392 29 6 -0.000000132 -0.000002450 0.000000834 30 6 -0.000000054 -0.000001814 0.000000485 31 6 -0.000000088 -0.000003424 0.000000348 32 1 0.000000109 0.000002928 -0.000000836 33 1 0.000000185 0.000001917 0.000000674 34 1 0.000000015 0.000001060 -0.000000556 35 1 0.000000183 0.000001204 0.000001215 36 1 0.000000025 0.000000058 0.000000384 37 1 -0.000000189 -0.000001067 -0.000001370 38 1 -0.000000241 -0.000002014 -0.000001049 39 1 -0.000000251 -0.000002988 -0.000000639 40 1 -0.000000030 -0.000002526 0.000001176 41 1 -0.000000013 -0.000001510 0.000000763 42 1 0.000000096 0.000000845 0.000000346 43 1 0.000000008 0.000000774 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001117 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 0.000000033 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 4.91D-11 DEPred=-6.80D-12 R=-7.22D+00 Trust test=-7.22D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00033 0.00250 0.00335 0.00537 0.00723 Eigenvalues --- 0.01034 0.01371 0.01535 0.01613 0.01792 Eigenvalues --- 0.01822 0.01899 0.01952 0.02005 0.02060 Eigenvalues --- 0.02093 0.02132 0.02146 0.02155 0.02175 Eigenvalues --- 0.02194 0.02206 0.02239 0.02291 0.02356 Eigenvalues --- 0.02531 0.02547 0.02669 0.02733 0.02981 Eigenvalues --- 0.03136 0.03572 0.04133 0.05315 0.05699 Eigenvalues --- 0.05902 0.05939 0.06708 0.06862 0.07583 Eigenvalues --- 0.07812 0.08774 0.09238 0.10686 0.12409 Eigenvalues --- 0.13162 0.14008 0.14548 0.14712 0.15745 Eigenvalues --- 0.15961 0.15983 0.16002 0.16040 0.16120 Eigenvalues --- 0.16174 0.17442 0.18596 0.20120 0.20852 Eigenvalues --- 0.21974 0.22261 0.22627 0.23135 0.23503 Eigenvalues --- 0.23981 0.24317 0.24554 0.24860 0.25052 Eigenvalues --- 0.26027 0.26670 0.27144 0.27473 0.28826 Eigenvalues --- 0.30017 0.30949 0.30992 0.31998 0.32676 Eigenvalues --- 0.33148 0.34406 0.34467 0.34702 0.34930 Eigenvalues --- 0.35099 0.35297 0.35402 0.35440 0.35465 Eigenvalues --- 0.35500 0.35695 0.35738 0.35861 0.35952 Eigenvalues --- 0.36205 0.37924 0.39745 0.40852 0.42310 Eigenvalues --- 0.42537 0.45268 0.45626 0.45970 0.45976 Eigenvalues --- 0.47648 0.47704 0.48040 0.50277 0.50534 Eigenvalues --- 0.51221 0.51966 0.51980 0.53370 0.54243 Eigenvalues --- 0.55221 0.56522 0.57581 0.59879 0.63047 Eigenvalues --- 0.65270 0.71129 1.31320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.42932542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28918 0.71082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 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0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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 0.000007 0.000004 NO Predicted change in Energy=-8.630992D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636786 5.304927 7.292591 2 9 0 -1.112306 7.929017 3.839549 3 9 0 3.889946 9.619458 3.879542 4 8 0 3.111861 5.625455 4.902892 5 1 0 3.255944 5.387751 3.965289 6 7 0 5.261696 7.451483 0.951941 7 7 0 4.353230 6.048862 2.459984 8 7 0 4.952823 7.085645 3.083791 9 7 0 2.052627 7.543064 8.479017 10 7 0 -0.385659 9.409267 15.450052 11 6 0 4.561698 6.314289 1.182970 12 6 0 5.485942 7.911059 2.171180 13 6 0 4.938223 7.172750 4.536001 14 6 0 3.537389 6.927701 5.062589 15 6 0 2.418962 8.007006 4.925721 16 6 0 1.062354 7.513011 4.591917 17 6 0 0.117075 8.365628 4.152931 18 6 0 0.347558 9.796752 4.257140 19 6 0 1.635740 10.182288 4.203009 20 6 0 2.660527 9.346065 4.363882 21 6 0 3.072397 7.578964 6.295713 22 6 0 2.291712 6.919486 7.363182 23 6 0 1.000674 5.525896 8.868880 24 6 0 1.320319 6.766172 9.349994 25 6 0 0.952467 7.318227 10.667606 26 6 0 0.309117 6.531084 11.632152 27 6 0 -0.038388 7.064061 12.863086 28 6 0 0.260196 8.402478 13.146039 29 6 0 0.906522 9.198327 12.194145 30 6 0 1.248330 8.654685 10.964921 31 6 0 -0.097577 8.960143 14.422299 32 1 0 4.195804 5.665598 0.400370 33 1 0 6.012065 8.815954 2.438672 34 1 0 0.832065 6.462209 4.716962 35 1 0 -0.482249 10.433419 4.558830 36 1 0 3.700046 8.372148 6.689694 37 1 0 0.432972 4.739048 9.343480 38 1 0 0.080788 5.490775 11.427742 39 1 0 -0.535696 6.451502 13.606494 40 1 0 1.135686 10.233657 12.420253 41 1 0 1.748428 9.261531 10.219686 42 1 0 5.324490 8.148041 4.821134 43 1 0 5.582414 6.391122 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134866 0.000000 3 F 5.944813 5.280314 0.000000 4 O 2.826525 4.927543 4.195798 0.000000 5 H 3.701279 5.055239 4.279796 0.977938 0.000000 6 N 7.612589 7.013859 3.892642 4.854502 4.166810 7 N 5.593442 5.942243 3.870262 2.772737 1.976625 8 N 5.646331 6.169946 2.860618 2.971603 2.557202 9 N 2.567059 5.629425 5.370505 4.193790 5.144617 10 N 9.353078 11.727017 12.337005 11.738503 12.701718 11 C 6.848458 6.469859 4.318204 4.051461 3.210104 12 C 6.916413 6.805928 2.895571 4.280479 3.815600 13 C 4.689033 6.137254 2.741569 2.421638 2.518333 14 C 3.349417 4.911020 2.961326 1.379283 1.911733 15 C 3.676289 3.695362 2.420390 2.480407 2.912639 16 C 3.535427 2.338431 3.597204 2.803579 3.117889 17 C 4.640569 1.341720 3.985146 4.127921 4.330757 18 C 5.572483 2.407077 3.566865 5.045601 5.289913 19 C 5.773575 3.572267 2.345816 4.840816 5.066474 20 C 5.094720 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864875 3.266479 2.399522 3.204057 22 C 1.743763 5.002247 4.688278 2.898307 3.849887 23 C 1.714104 5.961026 7.070971 4.494005 5.399123 24 C 2.543285 6.134727 6.683567 4.928243 5.885723 25 C 3.989035 7.159519 7.746113 6.384387 7.345325 26 C 4.700847 8.043588 9.080934 7.345644 8.292876 27 C 6.077103 9.128289 10.132420 8.680918 9.635010 28 C 6.764073 9.419059 10.026171 9.153870 10.116781 29 C 6.302149 8.688273 8.843687 8.413757 9.367729 30 C 4.985759 7.541228 7.623092 7.028313 7.981117 31 C 8.197644 10.681174 11.290915 10.584883 11.548036 32 H 7.360799 6.717667 5.275528 4.631333 3.697186 33 H 7.418281 7.314764 2.687957 4.966170 4.656108 34 H 2.936110 2.588813 4.474386 2.435611 2.755841 35 H 6.185887 2.680740 4.498895 6.012698 6.307547 36 H 3.745446 5.610563 3.080390 3.329106 4.065247 37 H 2.444491 6.546528 8.100845 5.261272 6.108594 38 H 4.422120 8.059104 9.409093 7.195777 8.110513 39 H 6.774932 9.894885 11.146114 9.473105 10.414458 40 H 7.129965 9.164786 8.994829 9.036123 9.973200 41 H 4.922913 7.117973 6.701615 6.583943 7.509745 42 H 5.271674 6.514892 2.260437 3.356464 3.553949 43 H 4.716611 6.957898 3.798356 2.586868 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142381 0.000000 10 N 15.681861 14.229942 13.668322 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414436 12 C 1.322135 2.198687 1.341038 7.191098 14.596190 13 C 3.609407 2.432116 1.454894 4.900120 12.347559 14 C 4.488320 2.865573 2.438041 3.775602 11.377515 15 C 4.917386 3.695346 3.265283 3.602132 10.981519 16 C 5.557670 4.185539 4.194382 4.011371 11.117177 17 C 6.127734 5.116491 5.115259 4.810197 11.356358 18 C 6.369724 5.772508 5.471318 5.080415 11.223592 19 C 5.583395 5.244816 4.673852 5.042177 11.453366 20 C 4.690082 4.166727 3.464499 4.533729 11.497235 21 C 5.776260 4.323720 3.754439 2.409987 9.955405 22 C 7.085749 5.389730 5.042054 1.300424 8.874953 23 C 9.194679 7.251694 7.177712 2.308152 7.766229 24 C 9.302226 7.562098 7.249997 1.377838 6.863455 25 C 10.629270 8.974494 8.577366 2.459843 5.388396 26 C 11.808560 10.035739 9.744026 3.742485 4.831460 27 C 13.042867 11.337613 10.979402 4.880763 3.508986 28 C 13.214214 11.682646 11.180503 5.072721 2.596002 29 C 12.182207 10.795963 10.189924 4.225592 3.509295 30 C 10.854243 9.421501 8.848581 2.839421 4.832774 31 C 14.575610 13.091303 12.553169 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170893 33 H 2.152953 3.226296 2.128883 7.333701 14.511337 34 H 5.897091 4.202785 4.476223 4.100132 11.196751 35 H 7.409083 6.856482 6.551591 5.490685 10.939695 36 H 6.017324 4.869779 4.028285 2.569639 9.721753 37 H 10.054442 8.029106 8.069652 3.351580 7.731192 38 H 11.850257 9.949165 9.792949 4.098172 5.634814 39 H 13.955195 12.178194 11.885002 5.846533 3.488493 40 H 12.501466 11.272624 10.566459 4.859363 3.489096 41 H 10.075239 8.793135 8.119338 2.464872 5.650918 42 H 3.931895 3.305288 2.070069 4.944814 12.131380 43 H 4.146460 2.795828 2.086341 5.124132 12.450983 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633012 4.123479 2.682265 1.560292 0.000000 16 C 5.030235 5.058315 3.891178 2.586488 1.481837 17 C 5.725673 5.740967 4.981282 3.820165 2.454485 18 C 6.271925 5.857479 5.295031 4.365229 2.817961 19 C 5.713430 4.910282 4.480468 3.866198 2.422313 20 C 4.787934 3.853590 3.152907 2.665626 1.472106 21 C 5.473350 4.790330 2.596710 1.470019 1.577046 22 C 6.611665 6.176019 3.880865 2.616200 2.672097 23 C 8.507389 8.406296 6.081962 4.784122 4.869902 24 C 8.798353 8.378458 6.035649 4.829424 4.724497 25 C 10.197684 9.648477 7.314643 6.184703 5.966093 26 C 11.283477 10.872619 8.496806 7.330635 7.183732 27 C 12.575693 12.064514 9.701485 8.582105 8.362384 28 C 12.883264 12.165421 9.875673 8.846306 8.508249 29 C 11.955081 11.094503 8.888461 7.933240 7.519089 30 C 10.589732 9.789802 7.559263 6.561996 6.185612 31 C 14.282479 13.504303 11.238013 10.244411 9.870482 32 H 1.080344 3.137247 4.463871 4.874700 5.396125 33 H 3.152567 1.080367 2.872637 4.071174 4.444120 34 H 5.140150 5.498977 4.171110 2.766753 2.224460 35 H 7.335194 6.905251 6.325663 5.357362 3.799884 36 H 5.941484 4.880471 2.758628 2.181823 2.210453 37 H 9.280177 9.329311 7.023677 5.723079 5.842969 38 H 11.212140 10.988967 8.597662 7.384309 7.353553 39 H 13.429304 13.006032 10.618749 9.477083 9.300829 40 H 12.384487 11.373772 9.273072 8.416219 7.922927 41 H 9.912768 8.976149 6.844127 5.936565 5.481744 42 H 4.144965 2.665424 1.087058 2.177443 2.910828 43 H 3.901382 3.166773 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635820 3.734204 4.061910 3.636026 2.650331 22 C 3.089256 4.138367 4.658958 4.589430 3.875579 23 C 4.716444 5.575392 6.319408 6.622360 6.135455 24 C 4.823237 5.569158 6.005651 6.185531 5.771769 25 C 6.079804 6.651009 6.899498 7.103571 6.838606 26 C 7.148179 7.703323 8.065784 8.383519 8.141315 27 C 8.356161 8.808238 9.037636 9.355372 9.204790 28 C 8.637570 8.994323 8.998009 9.221586 9.153045 29 C 7.788354 8.122669 7.979136 8.084442 8.025671 30 C 6.477128 6.911332 6.863675 6.943135 6.785723 31 C 10.003801 10.288802 10.209237 10.437045 10.436850 32 H 5.549821 6.165055 6.837405 6.435408 5.622485 33 H 5.552816 6.155679 6.029546 4.912430 3.901315 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380182 3.704264 2.727364 37 H 5.537901 6.339848 7.173459 7.582872 7.140238 38 H 7.195930 7.822338 8.368401 8.753567 8.450824 39 H 9.216462 9.667464 9.969015 10.346953 10.199031 40 H 8.287952 8.536728 8.212700 8.232606 8.247307 41 H 5.932943 6.345824 6.148240 6.087766 5.927016 42 H 4.315276 5.254618 5.273157 4.257594 2.956524 43 H 4.670776 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020650 2.507198 1.401372 27 C 7.285087 5.974882 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207411 4.267472 2.792395 29 C 6.488826 5.518159 4.955099 3.765076 2.422232 30 C 5.126978 4.131839 3.774128 2.485890 1.400732 31 C 8.831636 7.726844 6.621229 5.705454 4.230390 32 H 6.299054 7.326565 9.052294 9.464431 10.893418 33 H 5.004853 6.456656 8.791251 8.601189 9.775381 34 H 2.959508 3.056494 4.259523 4.668595 6.013105 35 H 4.878544 5.282706 6.697714 6.297079 7.005710 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296664 4.842525 2.719411 2.734979 2.162686 39 H 8.230251 6.869658 5.065785 4.654203 3.406304 40 H 6.950413 6.155818 5.898601 4.635086 3.406621 41 H 4.470067 3.733625 4.042126 2.677024 2.147235 42 H 2.751391 4.143560 6.477289 6.201090 7.347408 43 H 3.086804 4.116133 6.092355 6.138935 7.417111 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916725 13.236441 13.617328 12.743339 11.368025 33 H 11.057320 12.179717 12.161524 11.017352 9.768117 34 H 6.935278 8.214576 8.668393 7.962422 6.634548 35 H 8.117042 8.972751 8.855287 7.858256 6.869993 36 H 6.270232 7.334695 7.315592 6.227787 4.936427 37 H 2.909425 4.244466 5.282995 5.313728 4.315796 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611532 9.726688 9.747607 8.659263 7.390392 43 H 8.515249 9.731391 9.979214 9.069491 7.753402 31 32 33 34 35 31 C 0.000000 32 H 15.030025 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064665 5.530126 6.128876 0.000000 35 H 9.980307 7.868233 7.020497 4.186041 0.000000 36 H 8.634863 6.864895 4.859381 3.970498 5.126501 37 H 6.625219 9.746621 9.768511 4.953103 7.493755 38 H 4.586469 11.771442 11.271212 6.822219 8.481078 39 H 2.674091 14.050141 13.159942 8.994147 9.885280 40 H 2.674128 13.217756 11.199148 8.582349 8.028673 41 H 4.600057 10.739617 8.883767 6.241467 6.196332 42 H 11.056251 5.194190 2.568072 4.799455 6.245796 43 H 11.341545 4.809062 3.515610 4.756480 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621966 2.243496 0.000000 39 H 8.335018 4.695116 2.459677 0.000000 40 H 6.548318 6.336487 4.959114 4.301788 0.000000 41 H 4.130456 4.790722 4.296396 4.958221 2.482534 42 H 2.486072 7.483301 8.843344 10.695914 8.924263 43 H 3.240740 6.969160 8.548085 10.602361 9.506727 41 42 43 41 H 0.000000 42 H 6.570574 0.000000 43 H 7.122695 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637680 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474193286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 771 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000204 -0.000001105 2 9 0.000000164 0.000001581 0.000000086 3 9 0.000000269 0.000001350 0.000000936 4 8 -0.000000000 0.000000932 -0.000000764 5 1 0.000000023 0.000001292 -0.000001066 6 7 0.000000189 0.000002673 0.000000120 7 7 0.000000059 0.000001886 -0.000000666 8 7 0.000000081 0.000001704 -0.000000084 9 7 -0.000000021 -0.000000751 -0.000000001 10 7 -0.000000135 -0.000003842 0.000000755 11 6 0.000000132 0.000002552 -0.000000463 12 6 0.000000147 0.000002070 0.000000095 13 6 0.000000057 0.000000977 -0.000000162 14 6 -0.000000060 0.000000764 -0.000000302 15 6 0.000000063 0.000000918 0.000000185 16 6 0.000000072 0.000001116 -0.000000066 17 6 0.000000045 0.000001275 0.000000284 18 6 0.000000213 0.000001278 0.000000949 19 6 0.000000145 0.000001353 0.000001164 20 6 0.000000053 0.000001120 0.000000943 21 6 0.000000007 0.000000235 -0.000000023 22 6 -0.000000102 -0.000000170 -0.000000234 23 6 -0.000000119 -0.000000854 -0.000001065 24 6 -0.000000102 -0.000001053 -0.000000384 25 6 -0.000000132 -0.000001697 -0.000000180 26 6 -0.000000171 -0.000002092 -0.000000548 27 6 -0.000000187 -0.000002657 -0.000000330 28 6 -0.000000137 -0.000002770 0.000000357 29 6 -0.000000084 -0.000002433 0.000000671 30 6 -0.000000084 -0.000001831 0.000000468 31 6 -0.000000219 -0.000003399 0.000000607 32 1 0.000000138 0.000002910 -0.000000829 33 1 0.000000162 0.000001922 0.000000671 34 1 0.000000030 0.000001091 -0.000000550 35 1 0.000000163 0.000001189 0.000001238 36 1 0.000000077 0.000000021 0.000000432 37 1 -0.000000187 -0.000001045 -0.000001358 38 1 -0.000000205 -0.000002003 -0.000001027 39 1 -0.000000233 -0.000002987 -0.000000585 40 1 -0.000000054 -0.000002501 0.000001203 41 1 -0.000000024 -0.000001520 0.000000737 42 1 0.000000069 0.000000846 0.000000357 43 1 0.000000025 0.000000755 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001117 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 0.000000033 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 Trust test= 0.00D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00033 0.00250 0.00335 0.00537 0.00723 Eigenvalues --- 0.01034 0.01371 0.01535 0.01613 0.01792 Eigenvalues --- 0.01822 0.01899 0.01952 0.02005 0.02060 Eigenvalues --- 0.02093 0.02132 0.02146 0.02155 0.02175 Eigenvalues --- 0.02194 0.02206 0.02239 0.02291 0.02356 Eigenvalues --- 0.02531 0.02547 0.02669 0.02733 0.02981 Eigenvalues --- 0.03136 0.03572 0.04133 0.05315 0.05699 Eigenvalues --- 0.05902 0.05939 0.06708 0.06862 0.07583 Eigenvalues --- 0.07812 0.08774 0.09238 0.10686 0.12409 Eigenvalues --- 0.13162 0.14008 0.14548 0.14712 0.15745 Eigenvalues --- 0.15961 0.15983 0.16002 0.16040 0.16120 Eigenvalues --- 0.16174 0.17442 0.18596 0.20120 0.20852 Eigenvalues --- 0.21974 0.22261 0.22627 0.23135 0.23503 Eigenvalues --- 0.23981 0.24317 0.24554 0.24860 0.25052 Eigenvalues --- 0.26027 0.26670 0.27144 0.27473 0.28826 Eigenvalues --- 0.30017 0.30949 0.30992 0.31998 0.32676 Eigenvalues --- 0.33148 0.34406 0.34467 0.34702 0.34930 Eigenvalues --- 0.35099 0.35297 0.35402 0.35440 0.35465 Eigenvalues --- 0.35500 0.35695 0.35738 0.35861 0.35952 Eigenvalues --- 0.36205 0.37924 0.39745 0.40852 0.42310 Eigenvalues --- 0.42537 0.45268 0.45626 0.45970 0.45976 Eigenvalues --- 0.47648 0.47704 0.48040 0.50277 0.50534 Eigenvalues --- 0.51221 0.51966 0.51980 0.53370 0.54243 Eigenvalues --- 0.55221 0.56522 0.57581 0.59879 0.63047 Eigenvalues --- 0.65270 0.71129 1.31320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.01226642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80942 0.19058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.115146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636767 5.304936 7.292583 2 9 0 -1.112308 7.929010 3.839532 3 9 0 3.889940 9.619461 3.879539 4 8 0 3.111859 5.625458 4.902893 5 1 0 3.255950 5.387751 3.965292 6 7 0 5.261709 7.451476 0.951947 7 7 0 4.353248 6.048854 2.459993 8 7 0 4.952827 7.085646 3.083797 9 7 0 2.052620 7.543067 8.479016 10 7 0 -0.385628 9.409256 15.450067 11 6 0 4.561721 6.314276 1.182979 12 6 0 5.485943 7.911061 2.171184 13 6 0 4.938220 7.172757 4.536007 14 6 0 3.537384 6.927705 5.062589 15 6 0 2.418955 8.007009 4.925717 16 6 0 1.062349 7.513010 4.591908 17 6 0 0.117070 8.365624 4.152917 18 6 0 0.347551 9.796750 4.257124 19 6 0 1.635732 10.182288 4.202997 20 6 0 2.660520 9.346067 4.363876 21 6 0 3.072386 7.578969 6.295711 22 6 0 2.291700 6.919491 7.363178 23 6 0 1.000657 5.525903 8.868873 24 6 0 1.320309 6.766176 9.349992 25 6 0 0.952463 7.318228 10.667607 26 6 0 0.309111 6.531085 11.632152 27 6 0 -0.038385 7.064059 12.863089 28 6 0 0.260209 8.402473 13.146047 29 6 0 0.906537 9.198321 12.194154 30 6 0 1.248336 8.654682 10.964926 31 6 0 -0.097555 8.960135 14.422311 32 1 0 4.195839 5.665577 0.400380 33 1 0 6.012055 8.815963 2.438675 34 1 0 0.832062 6.462208 4.716954 35 1 0 -0.482260 10.433416 4.558808 36 1 0 3.700034 8.372153 6.689693 37 1 0 0.432952 4.739056 9.343472 38 1 0 0.080776 5.490779 11.427738 39 1 0 -0.535695 6.451501 13.606497 40 1 0 1.135709 10.233648 12.420266 41 1 0 1.748436 9.261529 10.219692 42 1 0 5.324481 8.148050 4.821139 43 1 0 5.582412 6.391132 4.947688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134855 0.000000 3 F 5.944812 5.280314 0.000000 4 O 2.826526 4.927543 4.195798 0.000000 5 H 3.701280 5.055245 4.279798 0.977938 0.000000 6 N 7.612589 7.013863 3.892648 4.854500 4.166807 7 N 5.593444 5.942257 3.870272 2.772737 1.976625 8 N 5.646332 6.169949 2.860621 2.971603 2.557201 9 N 2.567059 5.629435 5.370507 4.193790 5.144619 10 N 9.353079 11.727051 12.337009 11.738502 12.701719 11 C 6.848459 6.469872 4.318214 4.051461 3.210102 12 C 6.916413 6.805926 2.895571 4.280477 3.815598 13 C 4.689036 6.137254 2.741569 2.421638 2.518332 14 C 3.349417 4.911020 2.961327 1.379283 1.911734 15 C 3.676285 3.695362 2.420390 2.480407 2.912643 16 C 3.535420 2.338431 3.597204 2.803579 3.117894 17 C 4.640560 1.341720 3.985146 4.127921 4.330762 18 C 5.572475 2.407077 3.566865 5.045601 5.289917 19 C 5.773570 3.572267 2.345816 4.840817 5.066478 20 C 5.094717 4.064138 1.349371 3.786447 4.022646 21 C 2.868098 4.864875 3.266479 2.399522 3.204058 22 C 1.743763 5.002248 4.688278 2.898307 3.849888 23 C 1.714104 5.961025 7.070971 4.494005 5.399124 24 C 2.543286 6.134735 6.683569 4.928243 5.885725 25 C 3.989035 7.159535 7.746116 6.384386 7.345326 26 C 4.700847 8.043603 9.080936 7.345643 8.292877 27 C 6.077103 9.128309 10.132423 8.680918 9.635011 28 C 6.764074 9.419087 10.026175 9.153869 10.116782 29 C 6.302149 8.688302 8.843691 8.413756 9.367730 30 C 4.985759 7.541252 7.623095 7.028312 7.981118 31 C 8.197644 10.681205 11.290919 10.584882 11.548037 32 H 7.360800 6.717688 5.275540 4.631333 3.697185 33 H 7.418280 7.314755 2.687949 4.966168 4.656105 34 H 2.936101 2.588813 4.474386 2.435610 2.755847 35 H 6.185879 2.680739 4.498895 6.012698 6.307552 36 H 3.745447 5.610564 3.080391 3.329105 4.065247 37 H 2.444491 6.546525 8.100844 5.261273 6.108596 38 H 4.422121 8.059112 9.409094 7.195777 8.110514 39 H 6.774933 9.894904 11.146117 9.473105 10.414459 40 H 7.129965 9.164820 8.994833 9.036121 9.973200 41 H 4.922912 7.117999 6.701619 6.583941 7.509745 42 H 5.271677 6.514890 2.260436 3.356464 3.553948 43 H 4.716616 6.957898 3.798356 2.586870 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614696 6.142380 0.000000 10 N 15.681862 14.229943 13.668318 7.617300 0.000000 11 C 1.355205 1.320862 2.088321 7.812662 15.414441 12 C 1.322134 2.198687 1.341038 7.191097 14.596186 13 C 3.609407 2.432116 1.454894 4.900116 12.347550 14 C 4.488320 2.865576 2.438041 3.775602 11.377513 15 C 4.917389 3.695356 3.265285 3.602136 10.981527 16 C 5.557673 4.185550 4.194384 4.011378 11.117194 17 C 6.127738 5.116504 5.115262 4.810207 11.356385 18 C 6.369729 5.772522 5.471320 5.080426 11.223622 19 C 5.583401 5.244829 4.673855 5.042185 11.453386 20 C 4.690087 4.166739 3.464503 4.533733 11.497245 21 C 5.776261 4.323724 3.754439 2.409987 9.955403 22 C 7.085750 5.389733 5.042054 1.300424 8.874953 23 C 9.194679 7.251696 7.177712 2.308152 7.766230 24 C 9.302227 7.562100 7.249996 1.377838 6.863455 25 C 10.629271 8.974496 8.577364 2.459842 5.388396 26 C 11.808561 10.035740 9.744024 3.742485 4.831461 27 C 13.042867 11.337614 10.979400 4.880763 3.508986 28 C 13.214215 11.682647 11.180500 5.072720 2.596002 29 C 12.182209 10.795965 10.189920 4.225591 3.509295 30 C 10.854244 9.421503 8.848578 2.839421 4.832774 31 C 14.575612 13.091305 12.553165 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566372 16.170902 33 H 2.152953 3.226297 2.128883 7.333697 14.511329 34 H 5.897093 4.202795 4.476224 4.100138 11.196766 35 H 7.409088 6.856496 6.551594 5.490698 10.939733 36 H 6.017326 4.869782 4.028285 2.569637 9.721747 37 H 10.054442 8.029108 8.069652 3.351579 7.731193 38 H 11.850257 9.949167 9.792948 4.098172 5.634814 39 H 13.955195 12.178195 11.885000 5.846533 3.488494 40 H 12.501468 11.272626 10.566454 4.859362 3.489095 41 H 10.075241 8.793137 8.119334 2.464871 5.650918 42 H 3.931896 3.305288 2.070069 4.944810 12.131369 43 H 4.146460 2.795823 2.086340 5.124126 12.450965 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059180 3.622719 1.516470 0.000000 15 C 4.633020 4.123478 2.682265 1.560293 0.000000 16 C 5.030245 5.058313 3.891179 2.586488 1.481837 17 C 5.725686 5.740965 4.981282 3.820165 2.454485 18 C 6.271939 5.857477 5.295031 4.365229 2.817961 19 C 5.713444 4.910281 4.480469 3.866198 2.422314 20 C 4.787946 3.853590 3.152907 2.665627 1.472106 21 C 5.473353 4.790329 2.596709 1.470019 1.577046 22 C 6.611668 6.176018 3.880864 2.616200 2.672098 23 C 8.507390 8.406295 6.081961 4.784122 4.869901 24 C 8.798356 8.378457 6.035647 4.829423 4.724500 25 C 10.197687 9.648475 7.314638 6.184702 5.966097 26 C 11.283479 10.872618 8.496802 7.330634 7.183736 27 C 12.575696 12.064511 9.701479 8.582104 8.362389 28 C 12.883268 12.165418 9.875666 8.846305 8.508255 29 C 11.955086 11.094500 8.888453 7.933238 7.519097 30 C 10.589737 9.789800 7.559255 6.561994 6.185619 31 C 14.282483 13.504299 11.238004 10.244410 9.870490 32 H 1.080344 3.137247 4.463870 4.874703 5.396137 33 H 3.152567 1.080367 2.872638 4.071172 4.444114 34 H 5.140158 5.498975 4.171109 2.766752 2.224460 35 H 7.335208 6.905249 6.325663 5.357363 3.799884 36 H 5.941487 4.880471 2.758626 2.181823 2.210454 37 H 9.280178 9.329311 7.023678 5.723079 5.842968 38 H 11.212141 10.988966 8.597660 7.384308 7.353555 39 H 13.429307 13.006030 10.618744 9.477083 9.300834 40 H 12.384493 11.373769 9.273062 8.416217 7.922936 41 H 9.912772 8.976146 6.844118 5.936562 5.481751 42 H 4.144966 2.665425 1.087058 2.177443 2.910827 43 H 3.901379 3.166775 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635819 3.734205 4.061910 3.636027 2.650331 22 C 3.089257 4.138369 4.658960 4.589432 3.875579 23 C 4.716443 5.575391 6.319408 6.622359 6.135454 24 C 4.823242 5.569166 6.005659 6.185537 5.771772 25 C 6.079813 6.651023 6.899513 7.103582 6.838612 26 C 7.148187 7.703335 8.065797 8.383528 8.141319 27 C 8.356172 8.808254 9.037654 9.355384 9.204796 28 C 8.637585 8.994345 8.998033 9.221602 9.153054 29 C 7.788369 8.122693 7.979163 8.084461 8.025680 30 C 6.477142 6.911353 6.863698 6.943151 6.785731 31 C 10.003818 10.288827 10.209264 10.437065 10.436859 32 H 5.549836 6.165075 6.837425 6.435428 5.622501 33 H 5.552809 6.155670 6.029536 4.912421 3.901307 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477961 4.390092 4.380184 3.704266 2.727366 37 H 5.537899 6.339845 7.173458 7.582871 7.140237 38 H 7.195935 7.822345 8.368409 8.753572 8.450827 39 H 9.216472 9.667479 9.969032 10.346965 10.199036 40 H 8.287970 8.536756 8.212732 8.232628 8.247319 41 H 5.932958 6.345846 6.148265 6.087785 5.927025 42 H 4.315274 5.254616 5.273155 4.257593 2.956523 43 H 4.670777 5.865171 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865751 3.587728 2.539723 1.475188 0.000000 26 C 6.100111 4.722886 3.020651 2.507198 1.401372 27 C 7.285087 5.974882 4.404463 3.778444 2.422091 28 C 7.450746 6.306169 5.207412 4.267472 2.792395 29 C 6.488824 5.518158 4.955099 3.765076 2.422232 30 C 5.126977 4.131838 3.774128 2.485890 1.400732 31 C 8.831635 7.726844 6.621230 5.705455 4.230390 32 H 6.299059 7.326569 9.052297 9.464436 10.893424 33 H 5.004850 6.456654 8.791248 8.601186 9.775377 34 H 2.959507 3.056494 4.259522 4.668599 6.013113 35 H 4.878545 5.282708 6.697715 6.297090 7.005729 36 H 1.085497 2.132420 4.487383 3.914006 4.948101 37 H 4.931589 3.482930 1.080121 2.212840 2.945395 38 H 6.296664 4.842525 2.719412 2.734979 2.162686 39 H 8.230251 6.869658 5.065786 4.654203 3.406304 40 H 6.950411 6.155817 5.898601 4.635086 3.406621 41 H 4.470065 3.733624 4.042126 2.677023 2.147235 42 H 2.751390 4.143559 6.477288 6.201087 7.347403 43 H 3.086802 4.116131 6.092355 6.138929 7.417101 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916730 13.236447 13.617336 12.743348 11.368033 33 H 11.057316 12.179712 12.161518 11.017345 9.768111 34 H 6.935285 8.214585 8.668406 7.962436 6.634560 35 H 8.117059 8.972774 8.855318 7.858290 6.870022 36 H 6.270230 7.334692 7.315588 6.227782 4.936422 37 H 2.909426 4.244467 5.282996 5.313729 4.315796 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156796 3.408778 3.874877 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394410 3.874164 3.393575 2.147391 1.083391 42 H 8.611527 9.726681 9.747599 8.659253 7.390383 43 H 8.515241 9.731380 9.979200 9.069475 7.753388 31 32 33 34 35 31 C 0.000000 32 H 15.030033 0.000000 33 H 13.451975 4.168720 0.000000 34 H 10.064679 5.530139 6.128870 0.000000 35 H 9.980343 7.868254 7.020487 4.186041 0.000000 36 H 8.634858 6.864899 4.859379 3.970498 5.126505 37 H 6.625220 9.746623 9.768509 4.953101 7.493754 38 H 4.586469 11.771446 11.271210 6.822223 8.481088 39 H 2.674091 14.050147 13.159937 8.994156 9.885301 40 H 2.674128 13.217766 11.199140 8.582364 8.028714 41 H 4.600057 10.739625 8.883760 6.241479 6.196364 42 H 11.056241 5.194191 2.568073 4.799453 6.245795 43 H 11.341528 4.809057 3.515614 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.621965 2.243497 0.000000 39 H 8.335015 4.695117 2.459677 0.000000 40 H 6.548312 6.336487 4.959114 4.301788 0.000000 41 H 4.130450 4.790722 4.296396 4.958221 2.482534 42 H 2.486070 7.483301 8.843341 10.695908 8.924251 43 H 3.240736 6.969161 8.548080 10.602351 9.506709 41 42 43 41 H 0.000000 42 H 6.570564 0.000000 43 H 7.122680 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276208 0.0637679 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2468784123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000015 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2185 183. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 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 -0.000000082 -0.000000131 -0.000001002 2 9 0.000000066 0.000001533 0.000000060 3 9 0.000000136 0.000001317 0.000001007 4 8 -0.000000036 0.000000819 -0.000000998 5 1 -0.000000036 0.000001350 -0.000000892 6 7 0.000000150 0.000002615 -0.000000095 7 7 0.000000060 0.000002076 -0.000000615 8 7 0.000000122 0.000001596 -0.000000259 9 7 -0.000000078 -0.000000654 -0.000000046 10 7 -0.000000255 -0.000003824 0.000000806 11 6 0.000000061 0.000002556 -0.000000558 12 6 0.000000175 0.000002011 0.000000431 13 6 0.000000071 0.000000988 -0.000000081 14 6 0.000000116 0.000000869 -0.000000270 15 6 0.000000068 0.000000829 0.000000194 16 6 0.000000039 0.000001128 -0.000000088 17 6 0.000000200 0.000001438 0.000000300 18 6 0.000000115 0.000001309 0.000001029 19 6 0.000000148 0.000001220 0.000001200 20 6 0.000000196 0.000001185 0.000000723 21 6 0.000000017 0.000000247 0.000000097 22 6 0.000000008 -0.000000269 -0.000000371 23 6 -0.000000142 -0.000000895 -0.000000930 24 6 -0.000000102 -0.000001153 -0.000000452 25 6 -0.000000089 -0.000001678 -0.000000147 26 6 -0.000000200 -0.000002171 -0.000000488 27 6 -0.000000178 -0.000002573 -0.000000242 28 6 -0.000000193 -0.000002798 0.000000367 29 6 -0.000000159 -0.000002387 0.000000817 30 6 -0.000000059 -0.000001784 0.000000483 31 6 -0.000000027 -0.000003451 0.000000336 32 1 0.000000070 0.000002954 -0.000000829 33 1 0.000000205 0.000001889 0.000000684 34 1 0.000000019 0.000001062 -0.000000569 35 1 0.000000217 0.000001177 0.000001240 36 1 0.000000016 0.000000070 0.000000381 37 1 -0.000000176 -0.000001060 -0.000001379 38 1 -0.000000209 -0.000002013 -0.000001031 39 1 -0.000000231 -0.000002996 -0.000000645 40 1 -0.000000068 -0.000002519 0.000001150 41 1 -0.000000041 -0.000001503 0.000000773 42 1 0.000000101 0.000000834 0.000000343 43 1 -0.000000015 0.000000788 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003824 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000063 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 144 216 DE= -2.41D-11 DEPred=-4.12D-12 R= 5.86D+00 Trust test= 5.86D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00022 0.00250 0.00334 0.00502 0.00756 Eigenvalues --- 0.01100 0.01368 0.01552 0.01614 0.01790 Eigenvalues --- 0.01830 0.01938 0.01956 0.02027 0.02069 Eigenvalues --- 0.02094 0.02130 0.02148 0.02162 0.02176 Eigenvalues --- 0.02197 0.02207 0.02246 0.02291 0.02368 Eigenvalues --- 0.02546 0.02549 0.02659 0.02809 0.02998 Eigenvalues --- 0.03249 0.03788 0.04221 0.05312 0.05715 Eigenvalues --- 0.05899 0.05955 0.06712 0.06900 0.07587 Eigenvalues --- 0.07823 0.08814 0.09234 0.10692 0.12394 Eigenvalues --- 0.13376 0.13993 0.14542 0.14734 0.15748 Eigenvalues --- 0.15966 0.15984 0.16002 0.16044 0.16127 Eigenvalues --- 0.16177 0.17443 0.18598 0.20246 0.20913 Eigenvalues --- 0.21980 0.22322 0.22625 0.23105 0.23517 Eigenvalues --- 0.23983 0.24341 0.24675 0.24864 0.25089 Eigenvalues --- 0.26034 0.26784 0.27195 0.27468 0.28822 Eigenvalues --- 0.30091 0.30944 0.31003 0.31971 0.32714 Eigenvalues --- 0.33147 0.34411 0.34466 0.34719 0.34925 Eigenvalues --- 0.35113 0.35296 0.35402 0.35442 0.35464 Eigenvalues --- 0.35507 0.35696 0.35739 0.35850 0.35953 Eigenvalues --- 0.36207 0.37977 0.39676 0.40820 0.42247 Eigenvalues --- 0.42536 0.45286 0.45630 0.45972 0.45982 Eigenvalues --- 0.47649 0.47733 0.48067 0.50304 0.50531 Eigenvalues --- 0.51347 0.51965 0.51971 0.53379 0.54244 Eigenvalues --- 0.55187 0.56521 0.57561 0.59877 0.63059 Eigenvalues --- 0.65296 0.71130 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.59676028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16740140D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008743 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 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 -0.00000 0.00000 -0.00000 -0.00000 2.58549 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A16 1.88806 -0.00000 0.00000 -0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 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0.00000 -0.00001 -0.00001 3.13836 D97 -0.00291 0.00000 0.00000 -0.00000 -0.00000 -0.00291 D98 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14125 D99 3.13204 0.00000 0.00000 -0.00002 -0.00002 3.13202 D100 -0.00631 0.00000 0.00000 -0.00001 -0.00001 -0.00632 D101 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14091 D103 3.13719 0.00000 0.00000 -0.00001 -0.00001 3.13719 D104 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D105 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000505 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-2.739359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636730 5.304942 7.292570 2 9 0 -1.112299 7.929091 3.839540 3 9 0 3.889981 9.619448 3.879549 4 8 0 3.111829 5.625451 4.902883 5 1 0 3.255910 5.387748 3.965280 6 7 0 5.261725 7.451459 0.951949 7 7 0 4.353218 6.048851 2.459981 8 7 0 4.952826 7.085620 3.083795 9 7 0 2.052619 7.543062 8.479015 10 7 0 -0.385648 9.409255 15.450058 11 6 0 4.561703 6.314278 1.182969 12 6 0 5.485969 7.911027 2.171192 13 6 0 4.938218 7.172719 4.536006 14 6 0 3.537377 6.927691 5.062585 15 6 0 2.418969 8.007013 4.925719 16 6 0 1.062353 7.513044 4.591906 17 6 0 0.117088 8.365680 4.152928 18 6 0 0.347595 9.796800 4.257155 19 6 0 1.635783 10.182311 4.203023 20 6 0 2.660558 9.346073 4.363889 21 6 0 3.072391 7.578955 6.295711 22 6 0 2.291690 6.919486 7.363174 23 6 0 1.000624 5.525911 8.868862 24 6 0 1.320298 6.766176 9.349987 25 6 0 0.952458 7.318226 10.667603 26 6 0 0.309250 6.531036 11.632206 27 6 0 -0.038251 7.064010 12.863143 28 6 0 0.260197 8.402470 13.146041 29 6 0 0.906386 9.198363 12.194092 30 6 0 1.248191 8.654725 10.964866 31 6 0 -0.097571 8.960131 14.422303 32 1 0 4.195805 5.665595 0.400364 33 1 0 6.012109 8.815910 2.438692 34 1 0 0.832048 6.462243 4.716938 35 1 0 -0.482199 10.433477 4.558859 36 1 0 3.700053 8.372125 6.689698 37 1 0 0.432894 4.739078 9.343454 38 1 0 0.081043 5.490693 11.427842 39 1 0 -0.535448 6.451416 13.606596 40 1 0 1.135448 10.233724 12.420159 41 1 0 1.748184 9.261605 10.219588 42 1 0 5.324500 8.148002 4.821146 43 1 0 5.582394 6.391078 4.947682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134855 0.000000 3 F 5.944814 5.280314 0.000000 4 O 2.826526 4.927546 4.195800 0.000000 5 H 3.701278 5.055243 4.279799 0.977937 0.000000 6 N 7.612595 7.013879 3.892647 4.854507 4.166817 7 N 5.593445 5.942253 3.870262 2.772740 1.976631 8 N 5.646335 6.169954 2.860619 2.971606 2.557207 9 N 2.567060 5.629427 5.370509 4.193790 5.144617 10 N 9.353075 11.727021 12.337012 11.738501 12.701716 11 C 6.848463 6.469876 4.318206 4.051466 3.210110 12 C 6.916418 6.805943 2.895577 4.280483 3.815607 13 C 4.689036 6.137257 2.741572 2.421639 2.518335 14 C 3.349419 4.911021 2.961327 1.379284 1.911734 15 C 3.676285 3.695363 2.420391 2.480406 2.912639 16 C 3.535423 2.338431 3.597203 2.803581 3.117889 17 C 4.640559 1.341720 3.985147 4.127924 4.330761 18 C 5.572469 2.407079 3.566867 5.045603 5.289918 19 C 5.773564 3.572265 2.345817 4.840815 5.066475 20 C 5.094717 4.064139 1.349370 3.786448 4.022645 21 C 2.868098 4.864874 3.266482 2.399522 3.204057 22 C 1.743764 5.002243 4.688280 2.898307 3.849886 23 C 1.714104 5.961023 7.070974 4.494005 5.399122 24 C 2.543285 6.134731 6.683571 4.928242 5.885722 25 C 3.989034 7.159527 7.746118 6.384385 7.345323 26 C 4.700846 8.043694 9.080948 7.345633 8.292869 27 C 6.077102 9.128382 10.132435 8.680910 9.635004 28 C 6.764070 9.419066 10.026178 9.153868 10.116779 29 C 6.302147 8.688192 8.843686 8.413763 9.367732 30 C 4.985756 7.541135 7.623088 7.028320 7.981120 31 C 8.197640 10.681179 11.290923 10.584881 11.548034 32 H 7.360804 6.717686 5.275529 4.631338 3.697192 33 H 7.418286 7.314780 2.687967 4.966174 4.656114 34 H 2.936110 2.588813 4.474384 2.435610 2.755837 35 H 6.185864 2.680745 4.498897 6.012695 6.307550 36 H 3.745447 5.610563 3.080393 3.329104 4.065246 37 H 2.444493 6.546516 8.100846 5.261275 6.108596 38 H 4.422119 8.059291 9.409110 7.195757 8.110500 39 H 6.774931 9.895033 11.146134 9.473092 10.414450 40 H 7.129962 9.164645 8.994822 9.036134 9.973206 41 H 4.922910 7.117793 6.701600 6.583958 7.509752 42 H 5.271676 6.514894 2.260442 3.356465 3.553952 43 H 4.716615 6.957900 3.798360 2.586867 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183121 6.614695 6.142381 0.000000 10 N 15.681867 14.229943 13.668322 7.617300 0.000000 11 C 1.355206 1.320861 2.088321 7.812662 15.414441 12 C 1.322135 2.198687 1.341038 7.191100 14.596193 13 C 3.609407 2.432116 1.454894 4.900117 12.347557 14 C 4.488323 2.865573 2.438042 3.775603 11.377516 15 C 4.917393 3.695347 3.265284 3.602135 10.981524 16 C 5.557680 4.185542 4.194385 4.011377 11.117184 17 C 6.127753 5.116499 5.115267 4.810198 11.356361 18 C 6.369748 5.772519 5.471327 5.080408 11.223587 19 C 5.583412 5.244821 4.673856 5.042172 11.453366 20 C 4.690092 4.166730 3.464502 4.533729 11.497239 21 C 5.776265 4.323722 3.754440 2.409987 9.955405 22 C 7.085754 5.389732 5.042056 1.300424 8.874952 23 C 9.194685 7.251697 7.177715 2.308153 7.766225 24 C 9.302231 7.562099 7.249997 1.377838 6.863453 25 C 10.629274 8.974495 8.577365 2.459843 5.388395 26 C 11.808560 10.035732 9.744008 3.742479 4.831461 27 C 13.042868 11.337607 10.979388 4.880759 3.508987 28 C 13.214219 11.682647 11.180503 5.072721 2.596001 29 C 12.182218 10.795972 10.189940 4.225598 3.509293 30 C 10.854253 9.421510 8.848598 2.839429 4.832772 31 C 14.575616 13.091304 12.553170 6.477197 1.158007 32 H 2.151684 2.100877 3.128954 8.566372 16.170899 33 H 2.152953 3.226296 2.128882 7.333703 14.511340 34 H 5.897095 4.202784 4.476222 4.100144 11.196764 35 H 7.409110 6.856494 6.551600 5.490667 10.939678 36 H 6.017326 4.869778 4.028283 2.569638 9.721754 37 H 10.054450 8.029112 8.069657 3.351580 7.731182 38 H 11.850249 9.949149 9.792915 4.098160 5.634816 39 H 13.955193 12.178184 11.884978 5.846527 3.488496 40 H 12.501480 11.272639 10.566486 4.859372 3.489092 41 H 10.075254 8.793151 8.119371 2.464888 5.650916 42 H 3.931895 3.305288 2.070069 4.944811 12.131376 43 H 4.146458 2.795827 2.086341 5.124128 12.450976 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059180 3.622723 1.516470 0.000000 15 C 4.633016 4.123485 2.682264 1.560290 0.000000 16 C 5.030243 5.058323 3.891180 2.586488 1.481838 17 C 5.725688 5.740982 4.981285 3.820165 2.454486 18 C 6.271944 5.857497 5.295034 4.365228 2.817961 19 C 5.713442 4.910296 4.480469 3.866194 2.422311 20 C 4.787942 3.853599 3.152908 2.665626 1.472107 21 C 5.473353 4.790333 2.596710 1.470019 1.577045 22 C 6.611669 6.176022 3.880865 2.616201 2.672096 23 C 8.507394 8.406300 6.081962 4.784124 4.869902 24 C 8.798357 8.378460 6.035646 4.829424 4.724500 25 C 10.197688 9.648479 7.314639 6.184703 5.966097 26 C 11.283479 10.872607 8.496773 7.330625 7.183759 27 C 12.575696 12.064504 9.701457 8.582097 8.362409 28 C 12.883268 12.165424 9.875671 8.846307 8.508254 29 C 11.955088 11.094519 8.888486 7.933250 7.519074 30 C 10.589738 9.789819 7.559291 6.562007 6.185592 31 C 14.282484 13.504306 11.238011 10.244412 9.870487 32 H 1.080343 3.137247 4.463870 4.874702 5.396130 33 H 3.152567 1.080367 2.872637 4.071177 4.444128 34 H 5.140151 5.498980 4.171108 2.766752 2.224459 35 H 7.335216 6.905270 6.325662 5.357357 3.799880 36 H 5.941484 4.880472 2.758625 2.181822 2.210454 37 H 9.280184 9.329318 7.023681 5.723082 5.842968 38 H 11.212137 10.988941 8.597602 7.384287 7.353596 39 H 13.429306 13.006014 10.618705 9.477070 9.300865 40 H 12.384496 11.373799 9.273116 8.416235 7.922897 41 H 9.912775 8.976179 6.844185 5.936585 5.481697 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901380 3.166771 1.093344 2.117368 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757724 2.368353 1.345726 0.000000 20 C 2.442591 2.734029 2.358886 1.332417 0.000000 21 C 2.635820 3.734203 4.061903 3.636020 2.650330 22 C 3.089256 4.138363 4.658948 4.589422 3.875577 23 C 4.716446 5.575388 6.319397 6.622352 6.135454 24 C 4.823244 5.569160 6.005645 6.185527 5.771771 25 C 6.079814 6.651015 6.899496 7.103571 6.838610 26 C 7.148240 7.703405 8.065858 8.383571 8.141346 27 C 8.356215 8.808310 9.037701 9.355419 9.204819 28 C 8.637579 8.994328 8.998006 9.221586 9.153050 29 C 7.788316 8.122603 7.979057 8.084390 8.025648 30 C 6.477082 6.911255 6.863585 6.943073 6.785694 31 C 10.003809 10.288806 10.209233 10.437046 10.436855 32 H 5.549830 6.165073 6.837427 6.435421 5.622493 33 H 5.552825 6.155695 6.029566 4.912447 3.901326 34 H 1.082984 2.110058 3.400789 3.840443 3.432866 35 H 3.303886 2.190825 1.088550 2.162303 3.331274 36 H 3.477962 4.390089 4.380176 3.704259 2.727364 37 H 5.537898 6.339837 7.173442 7.582859 7.140235 38 H 7.196033 7.822482 8.368534 8.753657 8.450875 39 H 9.216543 9.667578 9.969123 10.347029 10.199075 40 H 8.287883 8.536613 8.212567 8.232515 8.247265 41 H 5.932845 6.345670 6.148065 6.087643 5.926954 42 H 4.315277 5.254620 5.273158 4.257595 2.956525 43 H 4.670776 5.865173 6.283223 5.523015 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865751 3.587728 2.539721 1.475188 0.000000 26 C 6.100103 4.722881 3.020653 2.507197 1.401372 27 C 7.285082 5.974878 4.404462 3.778442 2.422091 28 C 7.450747 6.306169 5.207407 4.267470 2.792394 29 C 6.488833 5.518163 4.955092 3.765075 2.422231 30 C 5.126987 4.131843 3.774122 2.485890 1.400732 31 C 8.831637 7.726844 6.621224 5.705452 4.230388 32 H 6.299057 7.326569 9.052301 9.464437 10.893424 33 H 5.004857 6.456660 8.791254 8.601191 9.775382 34 H 2.959511 3.056499 4.259531 4.668608 6.013121 35 H 4.878530 5.282686 6.697693 6.297063 7.005697 36 H 1.085497 2.132420 4.487383 3.914006 4.948102 37 H 4.931590 3.482931 1.080121 2.212839 2.945390 38 H 6.296647 4.842514 2.719421 2.734976 2.162685 39 H 8.230242 6.869652 5.065788 4.654202 3.406303 40 H 6.950425 6.155824 5.898593 4.635086 3.406621 41 H 4.470083 3.733634 4.042118 2.677025 2.147236 42 H 2.751390 4.143560 6.477288 6.201086 7.347403 43 H 3.086802 4.116132 6.092354 6.138928 7.417102 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428051 1.399005 0.000000 30 C 2.415989 2.790835 2.407756 1.386856 0.000000 31 C 3.721645 2.455560 1.437995 2.455526 3.722663 32 H 11.916735 13.236451 13.617334 12.743341 11.368026 33 H 11.057303 12.179703 12.161527 11.017373 9.768139 34 H 6.935343 8.214633 8.668407 7.962394 6.634512 35 H 8.117123 8.972821 8.855272 7.858146 6.869871 36 H 6.270211 7.334678 7.315593 6.227809 4.936452 37 H 2.909431 4.244467 5.282985 5.313714 4.315782 38 H 1.084509 2.132990 3.385668 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408779 3.874878 40 H 3.874709 3.408943 2.155566 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147391 1.083391 42 H 8.611495 9.726656 9.747604 8.659291 7.390423 43 H 8.515192 9.731341 9.979207 9.069529 7.753445 31 32 33 34 35 31 C 0.000000 32 H 15.030031 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064678 5.530128 6.128880 0.000000 35 H 9.980292 7.868259 7.020518 4.186040 0.000000 36 H 8.634865 6.864896 4.859382 3.970502 5.126488 37 H 6.625209 9.746629 9.768517 4.953107 7.493726 38 H 4.586470 11.771454 11.271177 6.822327 8.481231 39 H 2.674091 14.050154 13.159917 8.994231 9.885403 40 H 2.674128 13.217756 11.199183 8.582292 8.028494 41 H 4.600056 10.739614 8.883808 6.241386 6.196108 42 H 11.056248 5.194190 2.568072 4.799454 6.245794 43 H 11.341538 4.809060 3.515607 4.756479 7.298730 36 37 38 39 40 36 H 0.000000 37 H 5.560196 0.000000 38 H 6.621926 2.243523 0.000000 39 H 8.334991 4.695122 2.459679 0.000000 40 H 6.548354 6.336469 4.959114 4.301788 0.000000 41 H 4.130508 4.790705 4.296396 4.958222 2.482534 42 H 2.486069 7.483303 8.843277 10.695864 8.924315 43 H 3.240736 6.969165 8.547984 10.602284 9.506796 41 42 43 41 H 0.000000 42 H 6.570641 0.000000 43 H 7.122786 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637681 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2470840497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000101 0.000076 -0.000050 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2728 80. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000000063 -0.000001077 2 9 0.000000087 0.000001552 0.000000064 3 9 0.000000088 0.000001374 0.000000886 4 8 0.000000051 0.000001423 -0.000000776 5 1 0.000000058 0.000001303 -0.000001252 6 7 0.000000120 0.000002461 0.000000215 7 7 0.000000024 0.000002063 -0.000000602 8 7 0.000000208 0.000001523 0.000000091 9 7 -0.000000118 -0.000000846 0.000000043 10 7 -0.000000190 -0.000004017 0.000000627 11 6 0.000000182 0.000002719 -0.000000668 12 6 0.000000030 0.000001945 0.000000095 13 6 -0.000000181 0.000001130 -0.000000138 14 6 0.000000027 -0.000000186 -0.000000197 15 6 0.000000198 0.000001716 0.000000005 16 6 0.000000173 0.000000916 -0.000000025 17 6 0.000000038 0.000001590 0.000000461 18 6 0.000000244 0.000000850 0.000000764 19 6 0.000000359 0.000001859 0.000001377 20 6 -0.000000006 0.000000501 0.000000856 21 6 0.000000022 0.000000389 -0.000000101 22 6 0.000000084 -0.000000477 -0.000000210 23 6 -0.000000094 -0.000000693 -0.000000938 24 6 -0.000000088 -0.000001055 -0.000000382 25 6 -0.000000075 -0.000001667 -0.000000121 26 6 -0.000000086 -0.000001962 -0.000000649 27 6 -0.000000093 -0.000002675 -0.000000436 28 6 -0.000000213 -0.000002952 0.000000318 29 6 -0.000000103 -0.000002488 0.000000639 30 6 -0.000000099 -0.000002047 0.000000363 31 6 -0.000000172 -0.000002973 0.000000988 32 1 0.000000101 0.000002935 -0.000000871 33 1 0.000000173 0.000002004 0.000000678 34 1 -0.000000054 0.000000992 -0.000000552 35 1 0.000000133 0.000001229 0.000001159 36 1 -0.000000097 0.000000152 0.000000513 37 1 -0.000000215 -0.000001063 -0.000001354 38 1 -0.000000246 -0.000002055 -0.000001094 39 1 -0.000000290 -0.000002974 -0.000000554 40 1 -0.000000046 -0.000002461 0.000001245 41 1 -0.000000014 -0.000001538 0.000000721 42 1 0.000000062 0.000000881 0.000000316 43 1 0.000000109 0.000000687 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004017 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000090 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 144 217 DE= 3.55D-11 DEPred=-2.74D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 3.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00032 0.00251 0.00335 0.00502 0.00761 Eigenvalues --- 0.01094 0.01377 0.01549 0.01615 0.01793 Eigenvalues --- 0.01829 0.01936 0.01956 0.02028 0.02069 Eigenvalues --- 0.02094 0.02130 0.02148 0.02162 0.02176 Eigenvalues --- 0.02196 0.02206 0.02243 0.02291 0.02368 Eigenvalues --- 0.02543 0.02548 0.02653 0.02802 0.02993 Eigenvalues --- 0.03249 0.03799 0.04171 0.05312 0.05719 Eigenvalues --- 0.05898 0.05955 0.06710 0.06892 0.07587 Eigenvalues --- 0.07812 0.08836 0.09234 0.10782 0.12422 Eigenvalues --- 0.13430 0.13982 0.14541 0.14735 0.15729 Eigenvalues --- 0.15965 0.15985 0.16001 0.16040 0.16123 Eigenvalues --- 0.16204 0.17445 0.18597 0.20270 0.20927 Eigenvalues --- 0.21967 0.22214 0.22626 0.23062 0.23408 Eigenvalues --- 0.23985 0.24335 0.24658 0.24856 0.25126 Eigenvalues --- 0.26042 0.26761 0.27182 0.27439 0.28789 Eigenvalues --- 0.30068 0.30935 0.30994 0.31901 0.32739 Eigenvalues --- 0.33149 0.34396 0.34460 0.34715 0.34915 Eigenvalues --- 0.35116 0.35296 0.35403 0.35443 0.35464 Eigenvalues --- 0.35502 0.35694 0.35736 0.35845 0.35953 Eigenvalues --- 0.36205 0.37955 0.39684 0.40836 0.42327 Eigenvalues --- 0.42536 0.45258 0.45583 0.45972 0.46004 Eigenvalues --- 0.47611 0.47785 0.48182 0.50261 0.50528 Eigenvalues --- 0.51260 0.51959 0.51988 0.53468 0.54291 Eigenvalues --- 0.55183 0.56538 0.57467 0.59874 0.62945 Eigenvalues --- 0.65244 0.71124 1.31331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.01868313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33749 0.66251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 0.00000 2.94852 R22 2.77793 0.00000 -0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54305 R30 2.05706 0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58549 -0.00000 0.00000 -0.00000 0.00000 2.58549 R35 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64374 0.00000 -0.00000 -0.00000 -0.00000 2.64374 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 0.00000 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0.00000 -0.00001 0.00569 D92 -3.12914 -0.00000 -0.00001 -0.00000 -0.00001 -3.12915 D93 3.13594 -0.00000 0.00000 -0.00000 0.00000 3.13594 D94 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D95 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00445 D96 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D97 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D98 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13202 0.00000 0.00001 0.00000 0.00001 3.13203 D100 -0.00632 0.00000 0.00001 0.00000 0.00001 -0.00631 D101 -0.00117 -0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D104 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D105 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D106 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.306819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636777 5.304927 7.292587 2 9 0 -1.112303 7.929045 3.839559 3 9 0 3.889960 9.619453 3.879545 4 8 0 3.111851 5.625452 4.902887 5 1 0 3.255930 5.387750 3.965284 6 7 0 5.261701 7.451477 0.951940 7 7 0 4.353219 6.048861 2.459979 8 7 0 4.952822 7.085636 3.083789 9 7 0 2.052628 7.543061 8.479017 10 7 0 -0.385669 9.409269 15.450046 11 6 0 4.561691 6.314290 1.182966 12 6 0 5.485951 7.911047 2.171181 13 6 0 4.938223 7.172737 4.536000 14 6 0 3.537388 6.927695 5.062587 15 6 0 2.418967 8.007007 4.925724 16 6 0 1.062355 7.513023 4.591919 17 6 0 0.117081 8.365647 4.152939 18 6 0 0.347574 9.796770 4.257155 19 6 0 1.635758 10.182296 4.203021 20 6 0 2.660540 9.346067 4.363888 21 6 0 3.072400 7.578958 6.295713 22 6 0 2.291711 6.919483 7.363180 23 6 0 1.000665 5.525897 8.868876 24 6 0 1.320316 6.766171 9.349992 25 6 0 0.952465 7.318226 10.667604 26 6 0 0.309163 6.531068 11.632170 27 6 0 -0.038345 7.064045 12.863103 28 6 0 0.260190 8.402478 13.146036 29 6 0 0.906470 9.198341 12.194123 30 6 0 1.248280 8.654699 10.964899 31 6 0 -0.097585 8.960143 14.422294 32 1 0 4.195791 5.665604 0.400364 33 1 0 6.012084 8.815936 2.438676 34 1 0 0.832060 6.462221 4.716960 35 1 0 -0.482228 10.433441 4.558851 36 1 0 3.700055 8.372136 6.689696 37 1 0 0.432955 4.739054 9.343474 38 1 0 0.080877 5.490746 11.427776 39 1 0 -0.535616 6.451475 13.606527 40 1 0 1.135597 10.233683 12.420215 41 1 0 1.748344 9.261556 10.219650 42 1 0 5.324496 8.148025 4.821136 43 1 0 5.582409 6.391104 4.947673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134865 0.000000 3 F 5.944815 5.280314 0.000000 4 O 2.826525 4.927544 4.195799 0.000000 5 H 3.701279 5.055240 4.279796 0.977938 0.000000 6 N 7.612592 7.013868 3.892642 4.854504 4.166812 7 N 5.593442 5.942244 3.870258 2.772737 1.976626 8 N 5.646332 6.169949 2.860617 2.971604 2.557204 9 N 2.567059 5.629418 5.370506 4.193791 5.144617 10 N 9.353077 11.726997 12.337004 11.738503 12.701717 11 C 6.848460 6.469863 4.318201 4.051462 3.210106 12 C 6.916415 6.805936 2.895573 4.280481 3.815603 13 C 4.689033 6.137255 2.741570 2.421638 2.518334 14 C 3.349417 4.911021 2.961327 1.379283 1.911734 15 C 3.676289 3.695362 2.420391 2.480406 2.912638 16 C 3.535428 2.338431 3.597204 2.803580 3.117888 17 C 4.640568 1.341720 3.985146 4.127922 4.330757 18 C 5.572481 2.407078 3.566866 5.045601 5.289913 19 C 5.773574 3.572266 2.345817 4.840816 5.066473 20 C 5.094721 4.064138 1.349370 3.786447 4.022642 21 C 2.868098 4.864874 3.266480 2.399522 3.204056 22 C 1.743763 5.002243 4.688279 2.898308 3.849886 23 C 1.714104 5.961022 7.070972 4.494005 5.399122 24 C 2.543285 6.134720 6.683568 4.928243 5.885723 25 C 3.989035 7.159509 7.746114 6.384387 7.345324 26 C 4.700847 8.043612 9.080938 7.345641 8.292874 27 C 6.077103 9.128305 10.132423 8.680916 9.635009 28 C 6.764072 9.419044 10.026171 9.153870 10.116781 29 C 6.302148 8.688228 8.843684 8.413760 9.367730 30 C 4.985758 7.541181 7.623088 7.028316 7.981117 31 C 8.197643 10.681156 11.290915 10.584883 11.548036 32 H 7.360800 6.717670 5.275524 4.631335 3.697188 33 H 7.418284 7.314775 2.687964 4.966173 4.656111 34 H 2.936112 2.588813 4.474386 2.435611 2.755839 35 H 6.185883 2.680741 4.498896 6.012697 6.307547 36 H 3.745446 5.610562 3.080392 3.329105 4.065247 37 H 2.444491 6.546522 8.100846 5.261273 6.108594 38 H 4.422120 8.059158 9.409098 7.195771 8.110510 39 H 6.774932 9.894920 11.146119 9.473102 10.414456 40 H 7.129964 9.164719 8.994823 9.036127 9.973201 41 H 4.922912 7.117896 6.701608 6.583948 7.509746 42 H 5.271674 6.514893 2.260440 3.356464 3.553950 43 H 4.716610 6.957899 3.798358 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183118 6.614693 6.142381 0.000000 10 N 15.681862 14.229941 13.668324 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414436 12 C 1.322135 2.198687 1.341038 7.191100 14.596193 13 C 3.609407 2.432116 1.454894 4.900120 12.347562 14 C 4.488321 2.865571 2.438041 3.775603 11.377516 15 C 4.917388 3.695343 3.265283 3.602130 10.981515 16 C 5.557674 4.185537 4.194383 4.011368 11.117169 17 C 6.127742 5.116490 5.115262 4.810191 11.356343 18 C 6.369732 5.772508 5.471321 5.080407 11.223574 19 C 5.583401 5.244814 4.673853 5.042171 11.453354 20 C 4.690085 4.166725 3.464500 4.533726 11.497229 21 C 5.776262 4.323719 3.754439 2.409987 9.955405 22 C 7.085751 5.389729 5.042055 1.300424 8.874953 23 C 9.194681 7.251694 7.177713 2.308152 7.766228 24 C 9.302228 7.562097 7.249998 1.377838 6.863454 25 C 10.629271 8.974493 8.577367 2.459843 5.388396 26 C 11.808560 10.035736 9.744021 3.742483 4.831460 27 C 13.042867 11.337610 10.979399 4.880761 3.508986 28 C 13.214215 11.682645 11.180504 5.072721 2.596002 29 C 12.182210 10.795964 10.189930 4.225594 3.509295 30 C 10.854245 9.421502 8.848587 2.839424 4.832774 31 C 14.575612 13.091302 12.553171 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566366 16.170892 33 H 2.152953 3.226296 2.128883 7.333704 14.511341 34 H 5.897094 4.202783 4.476223 4.100131 11.196744 35 H 7.409092 6.856482 6.551594 5.490673 10.939669 36 H 6.017324 4.869778 4.028284 2.569640 9.721755 37 H 10.054445 8.029107 8.069653 3.351580 7.731188 38 H 11.850255 9.949160 9.792939 4.098168 5.634814 39 H 13.955194 12.178190 11.884996 5.846531 3.488494 40 H 12.501469 11.272627 10.566469 4.859365 3.489095 41 H 10.075243 8.793138 8.119349 2.464877 5.650918 42 H 3.931895 3.305288 2.070069 4.944815 12.131383 43 H 4.146459 2.795829 2.086341 5.124134 12.450988 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537218 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633011 4.123482 2.682264 1.560292 0.000000 16 C 5.030236 5.058320 3.891179 2.586488 1.481838 17 C 5.725676 5.740975 4.981283 3.820165 2.454485 18 C 6.271928 5.857487 5.295032 4.365229 2.817961 19 C 5.713430 4.910288 4.480469 3.866197 2.422313 20 C 4.787934 3.853595 3.152907 2.665626 1.472107 21 C 5.473350 4.790332 2.596710 1.470019 1.577046 22 C 6.611665 6.176021 3.880865 2.616201 2.672096 23 C 8.507390 8.406298 6.081962 4.784123 4.869901 24 C 8.798354 8.378460 6.035650 4.829424 4.724496 25 C 10.197684 9.648479 7.314643 6.184703 5.966091 26 C 11.283477 10.872617 8.496797 7.330632 7.183738 27 C 12.575693 12.064512 9.701478 8.582103 8.362389 28 C 12.883263 12.165423 9.875676 8.846307 8.508246 29 C 11.955081 11.094509 8.888473 7.933244 7.519079 30 C 10.589732 9.789809 7.559275 6.562000 6.185601 31 C 14.282479 13.504305 11.238016 10.244412 9.870479 32 H 1.080344 3.137247 4.463871 4.874700 5.396124 33 H 3.152567 1.080367 2.872637 4.071177 4.444126 34 H 5.140150 5.498981 4.171109 2.766753 2.224460 35 H 7.335198 6.905259 6.325662 5.357360 3.799883 36 H 5.941483 4.880472 2.758627 2.181823 2.210454 37 H 9.280179 9.329314 7.023679 5.723080 5.842969 38 H 11.212139 10.988960 8.597644 7.384302 7.353565 39 H 13.429304 13.006027 10.618737 9.477080 9.300838 40 H 12.384487 11.373782 9.273090 8.416224 7.922911 41 H 9.912768 8.976160 6.844149 5.936571 5.481723 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636025 2.650331 22 C 3.089254 4.138364 4.658953 4.589427 3.875578 23 C 4.716443 5.575389 6.319403 6.622356 6.135455 24 C 4.823235 5.569153 6.005643 6.185526 5.771768 25 C 6.079800 6.651001 6.899488 7.103565 6.838604 26 C 7.148193 7.703341 8.065800 8.383531 8.141322 27 C 8.356171 8.808250 9.037647 9.355380 9.204795 28 C 8.637564 8.994311 8.997994 9.221576 9.153041 29 C 7.788331 8.122632 7.979094 8.084414 8.025657 30 C 6.477104 6.911293 6.863632 6.943105 6.785707 31 C 10.003794 10.288788 10.209220 10.437034 10.436845 32 H 5.549821 6.165057 6.837408 6.435408 5.622484 33 H 5.552824 6.155690 6.029558 4.912441 3.901323 34 H 1.082984 2.110058 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380180 3.704262 2.727365 37 H 5.537899 6.339843 7.173453 7.582868 7.140237 38 H 7.195960 7.822380 8.368440 8.753593 8.450839 39 H 9.216482 9.667491 9.969041 10.346971 10.199042 40 H 8.287917 8.536673 8.212638 8.232563 8.247286 41 H 5.932900 6.345759 6.148167 6.087714 5.926989 42 H 4.315277 5.254619 5.273157 4.257595 2.956525 43 H 4.670776 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100109 4.722884 3.020652 2.507198 1.401372 27 C 7.285086 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207410 4.267471 2.792395 29 C 6.488828 5.518160 4.955097 3.765076 2.422232 30 C 5.126981 4.131840 3.774126 2.485890 1.400732 31 C 8.831636 7.726844 6.621227 5.705454 4.230389 32 H 6.299054 7.326565 9.052295 9.464431 10.893418 33 H 5.004856 6.456659 8.791253 8.601192 9.775384 34 H 2.959508 3.056493 4.259523 4.668594 6.013103 35 H 4.878539 5.282698 6.697706 6.297068 7.005695 36 H 1.085497 2.132421 4.487383 3.914008 4.948104 37 H 4.931589 3.482931 1.080121 2.212840 2.945393 38 H 6.296659 4.842521 2.719415 2.734978 2.162685 39 H 8.230248 6.869656 5.065786 4.654203 3.406304 40 H 6.950417 6.155820 5.898598 4.635086 3.406621 41 H 4.470072 3.733628 4.042124 2.677024 2.147235 42 H 2.751391 4.143560 6.477288 6.201090 7.347409 43 H 3.086803 4.116134 6.092355 6.138935 7.417112 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916727 13.236442 13.617327 12.743336 11.368022 33 H 11.057317 12.179715 12.161528 11.017362 9.768127 34 H 6.935293 8.214587 8.668388 7.962402 6.634527 35 H 8.117059 8.972761 8.855265 7.858201 6.869937 36 H 6.270226 7.334691 7.315594 6.227796 4.936437 37 H 2.909427 4.244467 5.282992 5.313724 4.315791 38 H 1.084509 2.132989 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147391 1.083391 42 H 8.611522 9.726680 9.747610 8.659275 7.390405 43 H 8.515234 9.731380 9.979218 9.069510 7.753422 31 32 33 34 35 31 C 0.000000 32 H 15.030023 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064659 5.530126 6.128882 0.000000 35 H 9.980283 7.868237 7.020509 4.186041 0.000000 36 H 8.634865 6.864894 4.859383 3.970499 5.126497 37 H 6.625216 9.746623 9.768514 4.953102 7.493745 38 H 4.586469 11.771445 11.271203 6.822250 8.481123 39 H 2.674091 14.050144 13.159936 8.994167 9.885309 40 H 2.674128 13.217752 11.199163 8.582319 8.028593 41 H 4.600056 10.739612 8.883783 6.241430 6.196241 42 H 11.056253 5.194190 2.568072 4.799455 6.245796 43 H 11.341549 4.809062 3.515607 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621953 2.243506 0.000000 39 H 8.335010 4.695118 2.459678 0.000000 40 H 6.548332 6.336481 4.959114 4.301788 0.000000 41 H 4.130475 4.790716 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843323 10.695900 8.924284 43 H 3.240739 6.969161 8.548055 10.602340 9.506757 41 42 43 41 H 0.000000 42 H 6.570599 0.000000 43 H 7.122731 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276218 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2475855146 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000084 -0.000059 0.000039 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1222 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3404 2665. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000125 -0.000000174 -0.000001084 2 9 0.000000154 0.000001574 0.000000089 3 9 0.000000219 0.000001363 0.000000931 4 8 0.000000007 0.000001029 -0.000000830 5 1 0.000000022 0.000001315 -0.000001057 6 7 0.000000195 0.000002628 0.000000055 7 7 0.000000044 0.000001984 -0.000000647 8 7 0.000000106 0.000001627 -0.000000059 9 7 -0.000000040 -0.000000775 0.000000007 10 7 -0.000000164 -0.000003885 0.000000715 11 6 0.000000144 0.000002605 -0.000000477 12 6 0.000000101 0.000001984 0.000000118 13 6 0.000000001 0.000001012 -0.000000148 14 6 -0.000000022 0.000000504 -0.000000272 15 6 0.000000155 0.000001098 0.000000180 16 6 0.000000060 0.000001091 -0.000000072 17 6 0.000000047 0.000001351 0.000000298 18 6 0.000000226 0.000001216 0.000000917 19 6 0.000000194 0.000001417 0.000001239 20 6 0.000000019 0.000001001 0.000000865 21 6 0.000000009 0.000000306 -0.000000048 22 6 -0.000000029 -0.000000257 -0.000000221 23 6 -0.000000116 -0.000000799 -0.000001003 24 6 -0.000000102 -0.000001068 -0.000000400 25 6 -0.000000120 -0.000001697 -0.000000141 26 6 -0.000000139 -0.000002057 -0.000000609 27 6 -0.000000176 -0.000002702 -0.000000340 28 6 -0.000000154 -0.000002853 0.000000295 29 6 -0.000000065 -0.000002395 0.000000634 30 6 -0.000000084 -0.000001904 0.000000433 31 6 -0.000000210 -0.000003260 0.000000778 32 1 0.000000111 0.000002931 -0.000000839 33 1 0.000000178 0.000001942 0.000000685 34 1 0.000000005 0.000001048 -0.000000557 35 1 0.000000170 0.000001188 0.000001227 36 1 0.000000014 0.000000065 0.000000456 37 1 -0.000000193 -0.000001049 -0.000001360 38 1 -0.000000204 -0.000002016 -0.000001037 39 1 -0.000000238 -0.000002984 -0.000000572 40 1 -0.000000069 -0.000002485 0.000001212 41 1 -0.000000040 -0.000001522 0.000000742 42 1 0.000000069 0.000000858 0.000000347 43 1 0.000000038 0.000000747 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003885 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000031 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -3.59D-11 DEPred=-2.31D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00032 0.00251 0.00335 0.00502 0.00761 Eigenvalues --- 0.01094 0.01377 0.01549 0.01615 0.01793 Eigenvalues --- 0.01829 0.01936 0.01956 0.02028 0.02069 Eigenvalues --- 0.02094 0.02130 0.02148 0.02162 0.02176 Eigenvalues --- 0.02196 0.02206 0.02243 0.02291 0.02368 Eigenvalues --- 0.02543 0.02548 0.02653 0.02802 0.02993 Eigenvalues --- 0.03249 0.03799 0.04171 0.05312 0.05719 Eigenvalues --- 0.05898 0.05955 0.06710 0.06892 0.07587 Eigenvalues --- 0.07812 0.08836 0.09234 0.10782 0.12422 Eigenvalues --- 0.13430 0.13982 0.14541 0.14735 0.15729 Eigenvalues --- 0.15965 0.15985 0.16001 0.16040 0.16123 Eigenvalues --- 0.16204 0.17445 0.18597 0.20270 0.20927 Eigenvalues --- 0.21967 0.22214 0.22626 0.23062 0.23408 Eigenvalues --- 0.23985 0.24335 0.24658 0.24856 0.25126 Eigenvalues --- 0.26042 0.26761 0.27182 0.27439 0.28789 Eigenvalues --- 0.30068 0.30935 0.30994 0.31901 0.32739 Eigenvalues --- 0.33149 0.34396 0.34460 0.34715 0.34915 Eigenvalues --- 0.35116 0.35296 0.35403 0.35443 0.35464 Eigenvalues --- 0.35502 0.35694 0.35736 0.35845 0.35953 Eigenvalues --- 0.36205 0.37955 0.39684 0.40836 0.42327 Eigenvalues --- 0.42536 0.45258 0.45583 0.45972 0.46004 Eigenvalues --- 0.47611 0.47785 0.48182 0.50261 0.50528 Eigenvalues --- 0.51260 0.51959 0.51988 0.53468 0.54291 Eigenvalues --- 0.55183 0.56538 0.57467 0.59874 0.62945 Eigenvalues --- 0.65244 0.71124 1.31331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-9.38742874D-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: 0.54306 0.45694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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-0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14082 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.482213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636749 5.304937 7.292577 2 9 0 -1.112302 7.929064 3.839545 3 9 0 3.889967 9.619450 3.879543 4 8 0 3.111840 5.625453 4.902885 5 1 0 3.255923 5.387750 3.965282 6 7 0 5.261718 7.451466 0.951947 7 7 0 4.353221 6.048856 2.459982 8 7 0 4.952825 7.085629 3.083794 9 7 0 2.052623 7.543062 8.479016 10 7 0 -0.385652 9.409258 15.450056 11 6 0 4.561702 6.314282 1.182970 12 6 0 5.485963 7.911037 2.171188 13 6 0 4.938219 7.172732 4.536005 14 6 0 3.537381 6.927695 5.062587 15 6 0 2.418966 8.007011 4.925719 16 6 0 1.062352 7.513032 4.591910 17 6 0 0.117083 8.365660 4.152929 18 6 0 0.347581 9.796782 4.257147 19 6 0 1.635767 10.182304 4.203017 20 6 0 2.660546 9.346070 4.363885 21 6 0 3.072392 7.578959 6.295711 22 6 0 2.291697 6.919486 7.363177 23 6 0 1.000642 5.525906 8.868868 24 6 0 1.320306 6.766175 9.349990 25 6 0 0.952462 7.318226 10.667605 26 6 0 0.309202 6.531054 11.632187 27 6 0 -0.038301 7.064028 12.863122 28 6 0 0.260197 8.402472 13.146041 29 6 0 0.906437 9.198349 12.194113 30 6 0 1.248243 8.654710 10.964887 31 6 0 -0.097573 8.960135 14.422303 32 1 0 4.195805 5.665596 0.400367 33 1 0 6.012098 8.815923 2.438685 34 1 0 0.832053 6.462231 4.716949 35 1 0 -0.482219 10.433456 4.558843 36 1 0 3.700049 8.372134 6.689697 37 1 0 0.432922 4.739068 9.343463 38 1 0 0.080950 5.490723 11.427805 39 1 0 -0.535539 6.451447 13.606559 40 1 0 1.135536 10.233699 12.420195 41 1 0 1.748275 9.261578 10.219625 42 1 0 5.324494 8.148018 4.821142 43 1 0 5.582401 6.391097 4.947682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134857 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826526 4.927545 4.195799 0.000000 5 H 3.701280 5.055242 4.279795 0.977938 0.000000 6 N 7.612594 7.013876 3.892644 4.854505 4.166813 7 N 5.593443 5.942249 3.870258 2.772737 1.976627 8 N 5.646334 6.169953 2.860618 2.971605 2.557204 9 N 2.567059 5.629426 5.370510 4.193790 5.144618 10 N 9.353076 11.727019 12.337013 11.738503 12.701718 11 C 6.848461 6.469871 4.318202 4.051463 3.210106 12 C 6.916418 6.805942 2.895575 4.280482 3.815603 13 C 4.689035 6.137256 2.741571 2.421639 2.518334 14 C 3.349418 4.911021 2.961327 1.379283 1.911733 15 C 3.676287 3.695362 2.420391 2.480406 2.912639 16 C 3.535423 2.338431 3.597203 2.803580 3.117889 17 C 4.640561 1.341720 3.985145 4.127923 4.330759 18 C 5.572474 2.407078 3.566865 5.045602 5.289915 19 C 5.773568 3.572266 2.345817 4.840816 5.066474 20 C 5.094718 4.064138 1.349370 3.786447 4.022642 21 C 2.868099 4.864874 3.266482 2.399522 3.204057 22 C 1.743764 5.002244 4.688281 2.898308 3.849887 23 C 1.714104 5.961023 7.070974 4.494006 5.399123 24 C 2.543285 6.134729 6.683572 4.928243 5.885723 25 C 3.989034 7.159524 7.746119 6.384386 7.345325 26 C 4.700846 8.043654 9.080945 7.345637 8.292872 27 C 6.077102 9.128347 10.132432 8.680913 9.635008 28 C 6.764072 9.419063 10.026179 9.153869 10.116781 29 C 6.302148 8.688222 8.843690 8.413761 9.367731 30 C 4.985757 7.541169 7.623092 7.028318 7.981119 31 C 8.197642 10.681177 11.290924 10.584883 11.548036 32 H 7.360802 6.717681 5.275525 4.631335 3.697188 33 H 7.418286 7.314780 2.687967 4.966173 4.656111 34 H 2.936108 2.588813 4.474384 2.435611 2.755840 35 H 6.185874 2.680741 4.498896 6.012697 6.307548 36 H 3.745447 5.610562 3.080395 3.329105 4.065246 37 H 2.444492 6.546519 8.100847 5.261275 6.108596 38 H 4.422119 8.059221 9.409105 7.195764 8.110506 39 H 6.774931 9.894977 11.146129 9.473098 10.414454 40 H 7.129963 9.164697 8.994828 9.036130 9.973204 41 H 4.922911 7.117859 6.701609 6.583953 7.509750 42 H 5.271676 6.514892 2.260440 3.356464 3.553950 43 H 4.716614 6.957900 3.798358 2.586869 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183121 6.614694 6.142381 0.000000 10 N 15.681867 14.229942 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812661 15.414439 12 C 1.322135 2.198687 1.341038 7.191101 14.596194 13 C 3.609407 2.432116 1.454894 4.900117 12.347558 14 C 4.488323 2.865572 2.438042 3.775602 11.377516 15 C 4.917392 3.695345 3.265284 3.602134 10.981523 16 C 5.557679 4.185540 4.194385 4.011375 11.117182 17 C 6.127750 5.116495 5.115265 4.810199 11.356361 18 C 6.369742 5.772513 5.471324 5.080413 11.223593 19 C 5.583409 5.244818 4.673856 5.042176 11.453368 20 C 4.690091 4.166727 3.464502 4.533730 11.497239 21 C 5.776264 4.323720 3.754440 2.409987 9.955406 22 C 7.085753 5.389730 5.042055 1.300424 8.874953 23 C 9.194683 7.251695 7.177714 2.308152 7.766226 24 C 9.302230 7.562098 7.249997 1.377838 6.863454 25 C 10.629274 8.974493 8.577365 2.459843 5.388396 26 C 11.808561 10.035733 9.744014 3.742481 4.831461 27 C 13.042869 11.337608 10.979393 4.880760 3.508986 28 C 13.214219 11.682646 11.180503 5.072721 2.596002 29 C 12.182215 10.795968 10.189934 4.225595 3.509295 30 C 10.854251 9.421505 8.848591 2.839426 4.832774 31 C 14.575616 13.091303 12.553170 6.477198 1.158007 32 H 2.151683 2.100877 3.128954 8.566369 16.170897 33 H 2.152953 3.226296 2.128882 7.333704 14.511341 34 H 5.897097 4.202784 4.476224 4.100139 11.196758 35 H 7.409102 6.856487 6.551597 5.490679 10.939691 36 H 6.017327 4.869778 4.028285 2.569638 9.721753 37 H 10.054448 8.029109 8.069655 3.351579 7.731185 38 H 11.850253 9.949154 9.792927 4.098164 5.634815 39 H 13.955194 12.178187 11.884987 5.846529 3.488495 40 H 12.501477 11.272632 10.566476 4.859368 3.489094 41 H 10.075250 8.793144 8.119358 2.464882 5.650917 42 H 3.931895 3.305288 2.070069 4.944811 12.131377 43 H 4.146459 2.795829 2.086341 5.124128 12.450978 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622723 1.516470 0.000000 15 C 4.633015 4.123485 2.682264 1.560292 0.000000 16 C 5.030241 5.058323 3.891179 2.586488 1.481838 17 C 5.725684 5.740980 4.981284 3.820165 2.454486 18 C 6.271937 5.857493 5.295032 4.365229 2.817961 19 C 5.713438 4.910294 4.480468 3.866197 2.422312 20 C 4.787938 3.853599 3.152907 2.665626 1.472107 21 C 5.473351 4.790333 2.596709 1.470019 1.577046 22 C 6.611667 6.176022 3.880865 2.616201 2.672097 23 C 8.507392 8.406300 6.081961 4.784123 4.869902 24 C 8.798356 8.378461 6.035647 4.829424 4.724499 25 C 10.197687 9.648480 7.314639 6.184703 5.966096 26 C 11.283478 10.872613 8.496785 7.330628 7.183749 27 C 12.575695 12.064509 9.701466 8.582100 8.362400 28 C 12.883266 12.165424 9.875671 8.846306 8.508253 29 C 11.955085 11.094514 8.888476 7.933246 7.519080 30 C 10.589736 9.789814 7.559280 6.562003 6.185600 31 C 14.282482 13.504307 11.238011 10.244412 9.870486 32 H 1.080343 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872637 4.071178 4.444128 34 H 5.140153 5.498982 4.171109 2.766752 2.224460 35 H 7.335207 6.905266 6.325662 5.357360 3.799882 36 H 5.941485 4.880474 2.758626 2.181823 2.210454 37 H 9.280182 9.329316 7.023680 5.723081 5.842968 38 H 11.212138 10.988951 8.597623 7.384295 7.353580 39 H 13.429305 13.006022 10.618721 9.477075 9.300852 40 H 12.384493 11.373791 9.273099 8.416229 7.922909 41 H 9.912772 8.976169 6.844162 5.936577 5.481715 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757726 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635820 3.734203 4.061906 3.636023 2.650331 22 C 3.089256 4.138364 4.658953 4.589426 3.875578 23 C 4.716444 5.575389 6.319402 6.622356 6.135455 24 C 4.823241 5.569160 6.005650 6.185530 5.771771 25 C 6.079810 6.651013 6.899500 7.103573 6.838610 26 C 7.148217 7.703375 8.065834 8.383554 8.141336 27 C 8.356195 8.808283 9.037680 9.355403 9.204810 28 C 8.637576 8.994327 8.998010 9.221588 9.153050 29 C 7.788330 8.122628 7.979089 8.084411 8.025658 30 C 6.477099 6.911284 6.863621 6.943098 6.785706 31 C 10.003807 10.288805 10.209238 10.437048 10.436855 32 H 5.549827 6.165066 6.837418 6.435416 5.622489 33 H 5.552826 6.155694 6.029563 4.912446 3.901327 34 H 1.082984 2.110058 3.400789 3.840446 3.432865 35 H 3.303888 2.190824 1.088551 2.162303 3.331274 36 H 3.477961 4.390089 4.380179 3.704262 2.727365 37 H 5.537898 6.339840 7.173449 7.582865 7.140236 38 H 7.195995 7.822429 8.368487 8.753625 8.450857 39 H 9.216513 9.667536 9.969086 10.347003 10.199060 40 H 8.287908 8.536656 8.212620 8.232551 8.247282 41 H 5.932881 6.345728 6.148133 6.087690 5.926978 42 H 4.315276 5.254618 5.273156 4.257593 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216874 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100106 4.722882 3.020652 2.507197 1.401372 27 C 7.285084 5.974880 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207408 4.267471 2.792395 29 C 6.488830 5.518161 4.955094 3.765075 2.422232 30 C 5.126984 4.131842 3.774124 2.485890 1.400732 31 C 8.831637 7.726844 6.621226 5.705453 4.230389 32 H 6.299056 7.326567 9.052298 9.464434 10.893422 33 H 5.004858 6.456660 8.791254 8.601192 9.775384 34 H 2.959509 3.056496 4.259526 4.668602 6.013114 35 H 4.878537 5.282697 6.697704 6.297074 7.005707 36 H 1.085497 2.132420 4.487383 3.914006 4.948102 37 H 4.931590 3.482931 1.080121 2.212839 2.945391 38 H 6.296653 4.842517 2.719417 2.734977 2.162685 39 H 8.230246 6.869655 5.065786 4.654202 3.406304 40 H 6.950421 6.155822 5.898595 4.635086 3.406621 41 H 4.470077 3.733631 4.042121 2.677024 2.147235 42 H 2.751390 4.143559 6.477288 6.201086 7.347404 43 H 3.086802 4.116132 6.092354 6.138930 7.417104 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790505 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916731 13.236447 13.617332 12.743340 11.368026 33 H 11.057311 12.179710 12.161528 11.017367 9.768133 34 H 6.935318 8.214610 8.668400 7.962403 6.634524 35 H 8.117098 8.972801 8.855284 7.858193 6.869922 36 H 6.270218 7.334684 7.315592 6.227800 4.936442 37 H 2.909429 4.244466 5.282988 5.313719 4.315786 38 H 1.084509 2.132990 3.385668 3.874939 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408943 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147391 1.083391 42 H 8.611507 9.726667 9.747605 8.659279 7.390410 43 H 8.515212 9.731358 9.979208 9.069513 7.753427 31 32 33 34 35 31 C 0.000000 32 H 15.030029 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064672 5.530129 6.128883 0.000000 35 H 9.980304 7.868248 7.020515 4.186041 0.000000 36 H 8.634864 6.864896 4.859384 3.970500 5.126496 37 H 6.625212 9.746626 9.768516 4.953104 7.493739 38 H 4.586470 11.771449 11.271191 6.822285 8.481180 39 H 2.674091 14.050149 13.159928 8.994198 9.885363 40 H 2.674128 13.217756 11.199173 8.582312 8.028567 41 H 4.600057 10.739614 8.883795 6.241414 6.196197 42 H 11.056248 5.194190 2.568072 4.799454 6.245794 43 H 11.341539 4.809062 3.515606 4.756480 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621939 2.243513 0.000000 39 H 8.335000 4.695119 2.459679 0.000000 40 H 6.548340 6.336475 4.959114 4.301788 0.000000 41 H 4.130487 4.790710 4.296396 4.958222 2.482534 42 H 2.486070 7.483302 8.843301 10.695882 8.924294 43 H 3.240737 6.969163 8.548020 10.602311 9.506769 41 42 43 41 H 0.000000 42 H 6.570614 0.000000 43 H 7.122750 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276214 0.0637680 0.0618814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2471482212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000043 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1761 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3278 2681. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000029 0.000000019 -0.000001023 2 9 0.000000064 0.000001535 0.000000049 3 9 0.000000162 0.000001383 0.000000985 4 8 -0.000000021 0.000001020 -0.000000791 5 1 0.000000011 0.000001271 -0.000001122 6 7 0.000000053 0.000002508 0.000000107 7 7 0.000000129 0.000002035 -0.000000644 8 7 0.000000075 0.000001617 -0.000000089 9 7 0.000000036 -0.000000735 -0.000000302 10 7 -0.000000198 -0.000003915 0.000000707 11 6 0.000000102 0.000002557 -0.000000641 12 6 0.000000181 0.000002063 0.000000332 13 6 0.000000002 0.000000984 -0.000000112 14 6 0.000000100 0.000000699 -0.000000258 15 6 -0.000000039 0.000001007 0.000000140 16 6 0.000000091 0.000001102 -0.000000065 17 6 0.000000238 0.000001511 0.000000369 18 6 0.000000097 0.000001034 0.000001003 19 6 0.000000132 0.000001547 0.000001186 20 6 0.000000209 0.000000888 0.000000821 21 6 -0.000000051 0.000000213 0.000000091 22 6 0.000000024 -0.000000236 -0.000000270 23 6 -0.000000165 -0.000001008 -0.000000996 24 6 -0.000000115 -0.000001105 -0.000000441 25 6 -0.000000108 -0.000001666 -0.000000109 26 6 -0.000000284 -0.000002130 -0.000000389 27 6 -0.000000139 -0.000002362 -0.000000303 28 6 -0.000000205 -0.000002819 0.000000434 29 6 -0.000000205 -0.000002588 0.000000960 30 6 -0.000000020 -0.000001729 0.000000508 31 6 -0.000000026 -0.000003385 0.000000321 32 1 0.000000096 0.000002932 -0.000000859 33 1 0.000000183 0.000001972 0.000000672 34 1 -0.000000001 0.000001082 -0.000000548 35 1 0.000000213 0.000001217 0.000001178 36 1 0.000000004 0.000000053 0.000000393 37 1 -0.000000215 -0.000001090 -0.000001342 38 1 -0.000000262 -0.000002045 -0.000001091 39 1 -0.000000276 -0.000002976 -0.000000666 40 1 -0.000000005 -0.000002537 0.000001176 41 1 0.000000035 -0.000001522 0.000000729 42 1 0.000000083 0.000000847 0.000000335 43 1 0.000000044 0.000000751 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003915 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000075 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 2.36D-11 DEPred=-8.48D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00032 0.00251 0.00335 0.00502 0.00761 Eigenvalues --- 0.01094 0.01377 0.01549 0.01615 0.01793 Eigenvalues --- 0.01829 0.01936 0.01956 0.02028 0.02069 Eigenvalues --- 0.02094 0.02130 0.02148 0.02162 0.02176 Eigenvalues --- 0.02196 0.02206 0.02243 0.02291 0.02368 Eigenvalues --- 0.02543 0.02548 0.02653 0.02802 0.02993 Eigenvalues --- 0.03249 0.03799 0.04171 0.05312 0.05719 Eigenvalues --- 0.05898 0.05955 0.06710 0.06892 0.07587 Eigenvalues --- 0.07812 0.08836 0.09234 0.10782 0.12422 Eigenvalues --- 0.13430 0.13982 0.14541 0.14735 0.15729 Eigenvalues --- 0.15965 0.15985 0.16001 0.16040 0.16123 Eigenvalues --- 0.16204 0.17445 0.18597 0.20270 0.20927 Eigenvalues --- 0.21967 0.22214 0.22626 0.23062 0.23408 Eigenvalues --- 0.23985 0.24335 0.24658 0.24856 0.25126 Eigenvalues --- 0.26042 0.26761 0.27182 0.27439 0.28789 Eigenvalues --- 0.30068 0.30935 0.30994 0.31901 0.32739 Eigenvalues --- 0.33149 0.34396 0.34460 0.34715 0.34915 Eigenvalues --- 0.35116 0.35296 0.35403 0.35443 0.35464 Eigenvalues --- 0.35502 0.35694 0.35736 0.35845 0.35953 Eigenvalues --- 0.36205 0.37955 0.39684 0.40836 0.42327 Eigenvalues --- 0.42536 0.45258 0.45583 0.45972 0.46004 Eigenvalues --- 0.47611 0.47785 0.48182 0.50261 0.50528 Eigenvalues --- 0.51260 0.51959 0.51988 0.53468 0.54291 Eigenvalues --- 0.55183 0.56538 0.57467 0.59874 0.62945 Eigenvalues --- 0.65244 0.71124 1.31331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.10195864D-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: 0.16500 0.83500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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0.00000 -0.00070 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00046 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=-4.001471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636769 5.304930 7.292584 2 9 0 -1.112303 7.929046 3.839554 3 9 0 3.889959 9.619453 3.879543 4 8 0 3.111850 5.625453 4.902887 5 1 0 3.255930 5.387750 3.965284 6 7 0 5.261707 7.451474 0.951942 7 7 0 4.353221 6.048860 2.459981 8 7 0 4.952824 7.085636 3.083791 9 7 0 2.052627 7.543062 8.479017 10 7 0 -0.385662 9.409266 15.450050 11 6 0 4.561696 6.314287 1.182968 12 6 0 5.485954 7.911045 2.171183 13 6 0 4.938222 7.172738 4.536002 14 6 0 3.537386 6.927696 5.062587 15 6 0 2.418966 8.007008 4.925722 16 6 0 1.062354 7.513023 4.591916 17 6 0 0.117080 8.365648 4.152935 18 6 0 0.347573 9.796771 4.257150 19 6 0 1.635758 10.182298 4.203018 20 6 0 2.660539 9.346068 4.363886 21 6 0 3.072397 7.578959 6.295713 22 6 0 2.291707 6.919484 7.363179 23 6 0 1.000658 5.525900 8.868874 24 6 0 1.320314 6.766172 9.349992 25 6 0 0.952464 7.318226 10.667605 26 6 0 0.309168 6.531066 11.632172 27 6 0 -0.038338 7.064042 12.863106 28 6 0 0.260194 8.402476 13.146038 29 6 0 0.906468 9.198341 12.194123 30 6 0 1.248277 8.654700 10.964899 31 6 0 -0.097580 8.960141 14.422297 32 1 0 4.195798 5.665601 0.400366 33 1 0 6.012086 8.815934 2.438678 34 1 0 0.832059 6.462222 4.716957 35 1 0 -0.482229 10.433442 4.558846 36 1 0 3.700052 8.372137 6.689696 37 1 0 0.432946 4.739058 9.343471 38 1 0 0.080886 5.490744 11.427780 39 1 0 -0.535604 6.451471 13.606532 40 1 0 1.135592 10.233683 12.420214 41 1 0 1.748336 9.261559 10.219648 42 1 0 5.324493 8.148026 4.821137 43 1 0 5.582408 6.391105 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134861 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826526 4.927544 4.195799 0.000000 5 H 3.701280 5.055241 4.279796 0.977938 0.000000 6 N 7.612592 7.013871 3.892643 4.854504 4.166812 7 N 5.593442 5.942245 3.870259 2.772736 1.976626 8 N 5.646333 6.169950 2.860618 2.971604 2.557204 9 N 2.567059 5.629422 5.370508 4.193791 5.144618 10 N 9.353077 11.727006 12.337007 11.738504 12.701718 11 C 6.848460 6.469866 4.318202 4.051462 3.210105 12 C 6.916416 6.805938 2.895575 4.280481 3.815602 13 C 4.689034 6.137255 2.741570 2.421638 2.518334 14 C 3.349417 4.911021 2.961327 1.379283 1.911733 15 C 3.676288 3.695362 2.420390 2.480407 2.912638 16 C 3.535426 2.338431 3.597203 2.803580 3.117889 17 C 4.640565 1.341720 3.985146 4.127922 4.330758 18 C 5.572478 2.407077 3.566865 5.045601 5.289914 19 C 5.773572 3.572267 2.345817 4.840816 5.066474 20 C 5.094720 4.064138 1.349370 3.786447 4.022642 21 C 2.868098 4.864874 3.266481 2.399522 3.204057 22 C 1.743764 5.002243 4.688280 2.898308 3.849887 23 C 1.714104 5.961022 7.070973 4.494006 5.399123 24 C 2.543285 6.134723 6.683569 4.928243 5.885724 25 C 3.989035 7.159515 7.746115 6.384387 7.345325 26 C 4.700847 8.043621 9.080940 7.345641 8.292874 27 C 6.077102 9.128315 10.132425 8.680916 9.635009 28 C 6.764072 9.419052 10.026174 9.153870 10.116781 29 C 6.302148 8.688232 8.843687 8.413760 9.367730 30 C 4.985758 7.541184 7.623090 7.028316 7.981118 31 C 8.197643 10.681165 11.290918 10.584883 11.548036 32 H 7.360801 6.717674 5.275525 4.631334 3.697187 33 H 7.418285 7.314776 2.687965 4.966173 4.656110 34 H 2.936109 2.588813 4.474385 2.435611 2.755840 35 H 6.185880 2.680741 4.498896 6.012697 6.307547 36 H 3.745446 5.610562 3.080393 3.329105 4.065247 37 H 2.444491 6.546520 8.100846 5.261274 6.108596 38 H 4.422120 8.059169 9.409100 7.195770 8.110510 39 H 6.774932 9.894932 11.146122 9.473102 10.414456 40 H 7.129964 9.164722 8.994825 9.036127 9.973202 41 H 4.922912 7.117896 6.701609 6.583949 7.509747 42 H 5.271675 6.514892 2.260439 3.356464 3.553950 43 H 4.716613 6.957899 3.798358 2.586868 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614693 6.142381 0.000000 10 N 15.681864 14.229941 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414437 12 C 1.322135 2.198687 1.341038 7.191100 14.596193 13 C 3.609407 2.432116 1.454894 4.900119 12.347560 14 C 4.488322 2.865571 2.438041 3.775602 11.377516 15 C 4.917390 3.695344 3.265283 3.602132 10.981518 16 C 5.557676 4.185538 4.194384 4.011371 11.117174 17 C 6.127744 5.116491 5.115263 4.810195 11.356350 18 C 6.369735 5.772509 5.471321 5.080410 11.223582 19 C 5.583404 5.244816 4.673854 5.042173 11.453359 20 C 4.690087 4.166726 3.464501 4.533728 11.497233 21 C 5.776263 4.323719 3.754439 2.409987 9.955405 22 C 7.085752 5.389729 5.042055 1.300424 8.874953 23 C 9.194682 7.251694 7.177713 2.308152 7.766228 24 C 9.302229 7.562097 7.249997 1.377838 6.863454 25 C 10.629272 8.974493 8.577366 2.459843 5.388396 26 C 11.808561 10.035735 9.744019 3.742482 4.831461 27 C 13.042868 11.337610 10.979397 4.880761 3.508986 28 C 13.214216 11.682645 11.180504 5.072721 2.596002 29 C 12.182211 10.795965 10.189930 4.225594 3.509295 30 C 10.854247 9.421502 8.848587 2.839424 4.832774 31 C 14.575613 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170893 33 H 2.152953 3.226296 2.128883 7.333704 14.511341 34 H 5.897095 4.202783 4.476224 4.100134 11.196749 35 H 7.409095 6.856484 6.551595 5.490677 10.939680 36 H 6.017326 4.869778 4.028285 2.569639 9.721754 37 H 10.054446 8.029108 8.069654 3.351579 7.731188 38 H 11.850255 9.949159 9.792937 4.098167 5.634815 39 H 13.955195 12.178190 11.884994 5.846531 3.488494 40 H 12.501471 11.272628 10.566469 4.859366 3.489095 41 H 10.075244 8.793139 8.119350 2.464878 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131380 43 H 4.146459 2.795829 2.086341 5.124131 12.450984 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633012 4.123483 2.682264 1.560292 0.000000 16 C 5.030237 5.058321 3.891179 2.586488 1.481838 17 C 5.725678 5.740977 4.981283 3.820165 2.454485 18 C 6.271931 5.857489 5.295032 4.365229 2.817961 19 C 5.713434 4.910291 4.480469 3.866197 2.422313 20 C 4.787936 3.853596 3.152907 2.665627 1.472106 21 C 5.473350 4.790333 2.596709 1.470019 1.577046 22 C 6.611666 6.176021 3.880865 2.616201 2.672097 23 C 8.507390 8.406299 6.081962 4.784123 4.869901 24 C 8.798354 8.378460 6.035649 4.829424 4.724497 25 C 10.197685 9.648479 7.314642 6.184703 5.966093 26 C 11.283477 10.872616 8.496795 7.330631 7.183741 27 C 12.575693 12.064512 9.701475 8.582102 8.362392 28 C 12.883264 12.165423 9.875674 8.846307 8.508248 29 C 11.955082 11.094510 8.888471 7.933244 7.519081 30 C 10.589733 9.789810 7.559274 6.562000 6.185602 31 C 14.282480 13.504306 11.238014 10.244412 9.870482 32 H 1.080343 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071178 4.444127 34 H 5.140151 5.498981 4.171109 2.766752 2.224460 35 H 7.335200 6.905261 6.325662 5.357361 3.799883 36 H 5.941484 4.880473 2.758627 2.181823 2.210454 37 H 9.280179 9.329315 7.023679 5.723080 5.842969 38 H 11.212139 10.988959 8.597641 7.384301 7.353568 39 H 13.429305 13.006027 10.618734 9.477079 9.300841 40 H 12.384489 11.373783 9.273089 8.416225 7.922913 41 H 9.912769 8.976161 6.844149 5.936572 5.481723 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636025 2.650331 22 C 3.089255 4.138364 4.658954 4.589427 3.875578 23 C 4.716443 5.575389 6.319403 6.622356 6.135454 24 C 4.823237 5.569156 6.005646 6.185528 5.771769 25 C 6.079804 6.651006 6.899493 7.103568 6.838606 26 C 7.148198 7.703349 8.065808 8.383535 8.141325 27 C 8.356177 8.808258 9.037655 9.355385 9.204799 28 C 8.637569 8.994317 8.998001 9.221580 9.153044 29 C 7.788334 8.122636 7.979099 8.084416 8.025659 30 C 6.477106 6.911296 6.863635 6.943106 6.785709 31 C 10.003799 10.288795 10.209227 10.437039 10.436848 32 H 5.549823 6.165060 6.837411 6.435412 5.622486 33 H 5.552824 6.155691 6.029560 4.912443 3.901324 34 H 1.082984 2.110058 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380180 3.704262 2.727365 37 H 5.537898 6.339842 7.173451 7.582867 7.140237 38 H 7.195966 7.822388 8.368448 8.753599 8.450842 39 H 9.216489 9.667500 9.969050 10.346978 10.199045 40 H 8.287920 8.536676 8.212642 8.232565 8.247288 41 H 5.932901 6.345759 6.148167 6.087714 5.926989 42 H 4.315276 5.254617 5.273156 4.257594 2.956524 43 H 4.670776 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613729 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100108 4.722884 3.020652 2.507197 1.401372 27 C 7.285085 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207409 4.267471 2.792395 29 C 6.488828 5.518160 4.955096 3.765076 2.422232 30 C 5.126981 4.131840 3.774126 2.485890 1.400732 31 C 8.831636 7.726844 6.621227 5.705454 4.230389 32 H 6.299054 7.326565 9.052296 9.464432 10.893419 33 H 5.004857 6.456660 8.791254 8.601192 9.775384 34 H 2.959508 3.056494 4.259523 4.668597 6.013107 35 H 4.878540 5.282699 6.697706 6.297071 7.005701 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482931 1.080121 2.212839 2.945393 38 H 6.296658 4.842521 2.719415 2.734978 2.162685 39 H 8.230248 6.869656 5.065786 4.654202 3.406304 40 H 6.950417 6.155820 5.898598 4.635086 3.406621 41 H 4.470072 3.733628 4.042123 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201088 7.347407 43 H 3.086803 4.116133 6.092356 6.138933 7.417109 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916728 13.236444 13.617328 12.743338 11.368023 33 H 11.057316 12.179715 12.161528 11.017362 9.768127 34 H 6.935298 8.214592 8.668392 7.962405 6.634529 35 H 8.117068 8.972772 8.855274 7.858207 6.869941 36 H 6.270224 7.334689 7.315593 6.227795 4.936436 37 H 2.909427 4.244466 5.282991 5.313723 4.315790 38 H 1.084509 2.132990 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394411 3.874165 3.393575 2.147391 1.083391 42 H 8.611518 9.726677 9.747607 8.659274 7.390404 43 H 8.515230 9.731375 9.979214 9.069508 7.753420 31 32 33 34 35 31 C 0.000000 32 H 15.030025 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064664 5.530127 6.128882 0.000000 35 H 9.980293 7.868240 7.020511 4.186041 0.000000 36 H 8.634864 6.864895 4.859384 3.970499 5.126498 37 H 6.625215 9.746623 9.768515 4.953102 7.493743 38 H 4.586469 11.771446 11.271201 6.822256 8.481133 39 H 2.674091 14.050145 13.159935 8.994174 9.885321 40 H 2.674128 13.217753 11.199164 8.582321 8.028597 41 H 4.600057 10.739613 8.883785 6.241431 6.196242 42 H 11.056251 5.194190 2.568072 4.799454 6.245795 43 H 11.341545 4.809062 3.515607 4.756480 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621950 2.243507 0.000000 39 H 8.335008 4.695118 2.459678 0.000000 40 H 6.548332 6.336480 4.959114 4.301788 0.000000 41 H 4.130475 4.790715 4.296396 4.958221 2.482534 42 H 2.486071 7.483302 8.843319 10.695896 8.924283 43 H 3.240738 6.969163 8.548049 10.602334 9.506755 41 42 43 41 H 0.000000 42 H 6.570599 0.000000 43 H 7.122731 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276217 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474203293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000034 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3103 508. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000094 -0.000000137 -0.000001089 2 9 0.000000061 0.000001541 0.000000040 3 9 0.000000127 0.000001332 0.000000995 4 8 -0.000000017 0.000000943 -0.000000853 5 1 0.000000000 0.000001301 -0.000001028 6 7 0.000000139 0.000002590 0.000000109 7 7 0.000000054 0.000001949 -0.000000676 8 7 0.000000104 0.000001687 -0.000000121 9 7 -0.000000093 -0.000000746 0.000000052 10 7 -0.000000184 -0.000003866 0.000000768 11 6 0.000000109 0.000002541 -0.000000575 12 6 0.000000176 0.000002083 0.000000239 13 6 0.000000015 0.000000993 -0.000000072 14 6 0.000000050 0.000000734 -0.000000289 15 6 0.000000045 0.000000981 0.000000172 16 6 0.000000113 0.000001082 -0.000000035 17 6 0.000000119 0.000001362 0.000000348 18 6 0.000000199 0.000001285 0.000000950 19 6 0.000000246 0.000001276 0.000001203 20 6 0.000000129 0.000001136 0.000000794 21 6 0.000000025 0.000000261 -0.000000013 22 6 -0.000000015 -0.000000267 -0.000000343 23 6 -0.000000134 -0.000000800 -0.000000950 24 6 -0.000000102 -0.000001082 -0.000000386 25 6 -0.000000112 -0.000001692 -0.000000166 26 6 -0.000000134 -0.000002066 -0.000000584 27 6 -0.000000175 -0.000002678 -0.000000326 28 6 -0.000000158 -0.000002819 0.000000334 29 6 -0.000000092 -0.000002397 0.000000691 30 6 -0.000000103 -0.000001906 0.000000446 31 6 -0.000000144 -0.000003332 0.000000582 32 1 0.000000109 0.000002928 -0.000000838 33 1 0.000000169 0.000001916 0.000000675 34 1 0.000000005 0.000001062 -0.000000558 35 1 0.000000157 0.000001217 0.000001227 36 1 0.000000030 0.000000058 0.000000417 37 1 -0.000000190 -0.000001063 -0.000001374 38 1 -0.000000217 -0.000002015 -0.000001027 39 1 -0.000000242 -0.000002989 -0.000000591 40 1 -0.000000057 -0.000002498 0.000001200 41 1 -0.000000031 -0.000001506 0.000000763 42 1 0.000000083 0.000000844 0.000000343 43 1 0.000000031 0.000000755 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003866 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000019 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.36D-11 DEPred=-4.00D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00032 0.00251 0.00335 0.00502 0.00761 Eigenvalues --- 0.01094 0.01377 0.01549 0.01615 0.01793 Eigenvalues --- 0.01829 0.01936 0.01956 0.02028 0.02069 Eigenvalues --- 0.02094 0.02130 0.02148 0.02162 0.02176 Eigenvalues --- 0.02196 0.02206 0.02243 0.02291 0.02368 Eigenvalues --- 0.02543 0.02548 0.02653 0.02802 0.02993 Eigenvalues --- 0.03249 0.03799 0.04171 0.05312 0.05719 Eigenvalues --- 0.05898 0.05955 0.06710 0.06892 0.07587 Eigenvalues --- 0.07812 0.08836 0.09234 0.10782 0.12422 Eigenvalues --- 0.13430 0.13982 0.14541 0.14735 0.15729 Eigenvalues --- 0.15965 0.15985 0.16001 0.16040 0.16123 Eigenvalues --- 0.16204 0.17445 0.18597 0.20270 0.20927 Eigenvalues --- 0.21967 0.22214 0.22626 0.23062 0.23408 Eigenvalues --- 0.23985 0.24335 0.24658 0.24856 0.25126 Eigenvalues --- 0.26042 0.26761 0.27182 0.27439 0.28789 Eigenvalues --- 0.30068 0.30935 0.30994 0.31901 0.32739 Eigenvalues --- 0.33149 0.34396 0.34460 0.34715 0.34915 Eigenvalues --- 0.35116 0.35296 0.35403 0.35443 0.35464 Eigenvalues --- 0.35502 0.35694 0.35736 0.35845 0.35953 Eigenvalues --- 0.36205 0.37955 0.39684 0.40836 0.42327 Eigenvalues --- 0.42536 0.45258 0.45583 0.45972 0.46004 Eigenvalues --- 0.47611 0.47785 0.48182 0.50261 0.50528 Eigenvalues --- 0.51260 0.51959 0.51988 0.53468 0.54291 Eigenvalues --- 0.55183 0.56538 0.57467 0.59874 0.62945 Eigenvalues --- 0.65244 0.71124 1.31331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.73226520D-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: 0.89634 0.10366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.948263D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636767 5.304931 7.292583 2 9 0 -1.112304 7.929049 3.839552 3 9 0 3.889960 9.619452 3.879543 4 8 0 3.111848 5.625453 4.902887 5 1 0 3.255929 5.387751 3.965284 6 7 0 5.261708 7.451472 0.951943 7 7 0 4.353221 6.048859 2.459982 8 7 0 4.952824 7.085635 3.083792 9 7 0 2.052626 7.543062 8.479017 10 7 0 -0.385661 9.409264 15.450051 11 6 0 4.561697 6.314286 1.182969 12 6 0 5.485955 7.911044 2.171183 13 6 0 4.938221 7.172737 4.536003 14 6 0 3.537385 6.927696 5.062587 15 6 0 2.418965 8.007009 4.925722 16 6 0 1.062353 7.513025 4.591916 17 6 0 0.117080 8.365650 4.152934 18 6 0 0.347574 9.796772 4.257148 19 6 0 1.635759 10.182299 4.203016 20 6 0 2.660540 9.346068 4.363885 21 6 0 3.072396 7.578960 6.295712 22 6 0 2.291705 6.919485 7.363179 23 6 0 1.000657 5.525901 8.868873 24 6 0 1.320313 6.766173 9.349992 25 6 0 0.952464 7.318226 10.667605 26 6 0 0.309172 6.531064 11.632174 27 6 0 -0.038333 7.064040 12.863108 28 6 0 0.260194 8.402475 13.146039 29 6 0 0.906465 9.198342 12.194122 30 6 0 1.248273 8.654701 10.964898 31 6 0 -0.097579 8.960139 14.422298 32 1 0 4.195799 5.665599 0.400366 33 1 0 6.012087 8.815933 2.438679 34 1 0 0.832058 6.462224 4.716957 35 1 0 -0.482228 10.433444 4.558842 36 1 0 3.700051 8.372137 6.689696 37 1 0 0.432944 4.739059 9.343470 38 1 0 0.080894 5.490741 11.427783 39 1 0 -0.535596 6.451468 13.606535 40 1 0 1.135586 10.233685 12.420213 41 1 0 1.748329 9.261561 10.219646 42 1 0 5.324493 8.148025 4.821138 43 1 0 5.582407 6.391104 4.947678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134861 0.000000 3 F 5.944814 5.280313 0.000000 4 O 2.826526 4.927544 4.195798 0.000000 5 H 3.701279 5.055241 4.279795 0.977938 0.000000 6 N 7.612592 7.013871 3.892643 4.854503 4.166812 7 N 5.593442 5.942246 3.870258 2.772736 1.976626 8 N 5.646332 6.169951 2.860617 2.971604 2.557204 9 N 2.567059 5.629422 5.370508 4.193790 5.144618 10 N 9.353077 11.727009 12.337009 11.738503 12.701718 11 C 6.848460 6.469867 4.318202 4.051462 3.210105 12 C 6.916416 6.805938 2.895574 4.280481 3.815602 13 C 4.689034 6.137255 2.741570 2.421638 2.518334 14 C 3.349417 4.911021 2.961327 1.379283 1.911733 15 C 3.676288 3.695362 2.420390 2.480407 2.912639 16 C 3.535425 2.338431 3.597203 2.803580 3.117889 17 C 4.640565 1.341720 3.985146 4.127922 4.330758 18 C 5.572479 2.407077 3.566865 5.045602 5.289914 19 C 5.773572 3.572267 2.345816 4.840816 5.066474 20 C 5.094720 4.064138 1.349370 3.786447 4.022642 21 C 2.868098 4.864874 3.266481 2.399522 3.204057 22 C 1.743764 5.002244 4.688280 2.898308 3.849887 23 C 1.714104 5.961023 7.070973 4.494005 5.399123 24 C 2.543285 6.134725 6.683570 4.928243 5.885723 25 C 3.989035 7.159516 7.746116 6.384386 7.345325 26 C 4.700847 8.043625 9.080941 7.345640 8.292874 27 C 6.077102 9.128319 10.132427 8.680916 9.635009 28 C 6.764072 9.419054 10.026175 9.153870 10.116781 29 C 6.302148 8.688232 8.843688 8.413760 9.367730 30 C 4.985758 7.541183 7.623091 7.028316 7.981118 31 C 8.197642 10.681167 11.290920 10.584883 11.548036 32 H 7.360800 6.717675 5.275524 4.631334 3.697187 33 H 7.418284 7.314776 2.687964 4.966172 4.656110 34 H 2.936108 2.588813 4.474385 2.435611 2.755841 35 H 6.185881 2.680741 4.498896 6.012698 6.307548 36 H 3.745446 5.610562 3.080393 3.329105 4.065247 37 H 2.444491 6.546521 8.100846 5.261274 6.108595 38 H 4.422120 8.059175 9.409101 7.195769 8.110509 39 H 6.774931 9.894938 11.146123 9.473101 10.414456 40 H 7.129964 9.164720 8.994827 9.036127 9.973202 41 H 4.922912 7.117893 6.701610 6.583949 7.509747 42 H 5.271674 6.514892 2.260439 3.356464 3.553950 43 H 4.716612 6.957899 3.798357 2.586868 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614693 6.142381 0.000000 10 N 15.681864 14.229941 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414437 12 C 1.322135 2.198687 1.341038 7.191100 14.596193 13 C 3.609407 2.432116 1.454894 4.900119 12.347560 14 C 4.488322 2.865572 2.438041 3.775602 11.377516 15 C 4.917390 3.695345 3.265284 3.602132 10.981519 16 C 5.557677 4.185539 4.194384 4.011371 11.117175 17 C 6.127745 5.116492 5.115263 4.810196 11.356353 18 C 6.369735 5.772510 5.471321 5.080412 11.223586 19 C 5.583404 5.244816 4.673854 5.042175 11.453363 20 C 4.690087 4.166726 3.464500 4.533729 11.497235 21 C 5.776263 4.323720 3.754439 2.409987 9.955405 22 C 7.085751 5.389729 5.042055 1.300424 8.874953 23 C 9.194682 7.251694 7.177713 2.308152 7.766227 24 C 9.302228 7.562097 7.249997 1.377838 6.863454 25 C 10.629272 8.974493 8.577366 2.459843 5.388396 26 C 11.808560 10.035735 9.744018 3.742482 4.831461 27 C 13.042868 11.337609 10.979397 4.880761 3.508986 28 C 13.214217 11.682645 11.180504 5.072721 2.596002 29 C 12.182212 10.795965 10.189930 4.225594 3.509295 30 C 10.854247 9.421503 8.848588 2.839424 4.832774 31 C 14.575614 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170894 33 H 2.152953 3.226296 2.128883 7.333704 14.511341 34 H 5.897097 4.202785 4.476225 4.100133 11.196749 35 H 7.409094 6.856484 6.551595 5.490680 10.939686 36 H 6.017325 4.869778 4.028284 2.569639 9.721754 37 H 10.054446 8.029107 8.069654 3.351579 7.731187 38 H 11.850254 9.949158 9.792935 4.098167 5.634815 39 H 13.955194 12.178189 11.884993 5.846530 3.488494 40 H 12.501472 11.272628 10.566470 4.859366 3.489095 41 H 10.075245 8.793139 8.119351 2.464878 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131380 43 H 4.146459 2.795829 2.086341 5.124131 12.450982 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633013 4.123483 2.682264 1.560292 0.000000 16 C 5.030239 5.058321 3.891179 2.586488 1.481838 17 C 5.725679 5.740977 4.981283 3.820165 2.454485 18 C 6.271931 5.857489 5.295032 4.365229 2.817961 19 C 5.713433 4.910290 4.480468 3.866197 2.422313 20 C 4.787936 3.853596 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611666 6.176021 3.880865 2.616201 2.672097 23 C 8.507390 8.406299 6.081961 4.784123 4.869902 24 C 8.798354 8.378460 6.035648 4.829424 4.724498 25 C 10.197685 9.648479 7.314641 6.184703 5.966094 26 C 11.283477 10.872616 8.496793 7.330630 7.183742 27 C 12.575693 12.064511 9.701474 8.582102 8.362393 28 C 12.883265 12.165423 9.875673 8.846306 8.508249 29 C 11.955083 11.094511 8.888472 7.933244 7.519081 30 C 10.589734 9.789810 7.559275 6.562000 6.185602 31 C 14.282480 13.504306 11.238013 10.244412 9.870483 32 H 1.080343 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071177 4.444127 34 H 5.140153 5.498982 4.171110 2.766753 2.224460 35 H 7.335200 6.905261 6.325662 5.357361 3.799883 36 H 5.941484 4.880473 2.758627 2.181823 2.210454 37 H 9.280179 9.329315 7.023679 5.723080 5.842969 38 H 11.212138 10.988958 8.597638 7.384300 7.353570 39 H 13.429304 13.006026 10.618732 9.477078 9.300842 40 H 12.384489 11.373784 9.273091 8.416226 7.922913 41 H 9.912769 8.976162 6.844150 5.936573 5.481723 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636025 2.650331 22 C 3.089255 4.138365 4.658955 4.589428 3.875579 23 C 4.716443 5.575389 6.319405 6.622357 6.135455 24 C 4.823237 5.569157 6.005649 6.185530 5.771770 25 C 6.079804 6.651008 6.899496 7.103570 6.838607 26 C 7.148200 7.703353 8.065813 8.383539 8.141327 27 C 8.356179 8.808262 9.037660 9.355390 9.204801 28 C 8.637569 8.994319 8.998004 9.221584 9.153046 29 C 7.788334 8.122636 7.979100 8.084418 8.025660 30 C 6.477105 6.911295 6.863636 6.943108 6.785710 31 C 10.003800 10.288797 10.209231 10.437043 10.436850 32 H 5.549824 6.165061 6.837411 6.435412 5.622486 33 H 5.552824 6.155691 6.029559 4.912442 3.901324 34 H 1.082984 2.110058 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390090 4.380180 3.704263 2.727365 37 H 5.537898 6.339842 7.173453 7.582868 7.140237 38 H 7.195969 7.822394 8.368455 8.753603 8.450845 39 H 9.216491 9.667505 9.969057 10.346983 10.199048 40 H 8.287918 8.536675 8.212642 8.232566 8.247288 41 H 5.932898 6.345756 6.148166 6.087714 5.926989 42 H 4.315276 5.254618 5.273156 4.257594 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100108 4.722884 3.020652 2.507197 1.401372 27 C 7.285085 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207409 4.267471 2.792395 29 C 6.488829 5.518160 4.955096 3.765076 2.422232 30 C 5.126981 4.131840 3.774125 2.485890 1.400732 31 C 8.831636 7.726844 6.621227 5.705454 4.230389 32 H 6.299054 7.326565 9.052296 9.464432 10.893419 33 H 5.004857 6.456660 8.791254 8.601192 9.775384 34 H 2.959508 3.056493 4.259523 4.668596 6.013106 35 H 4.878541 5.282701 6.697709 6.297075 7.005706 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482931 1.080121 2.212839 2.945393 38 H 6.296657 4.842520 2.719415 2.734978 2.162685 39 H 8.230248 6.869656 5.065786 4.654202 3.406304 40 H 6.950418 6.155821 5.898597 4.635086 3.406621 41 H 4.470073 3.733628 4.042123 2.677024 2.147235 42 H 2.751390 4.143559 6.477288 6.201088 7.347406 43 H 3.086803 4.116133 6.092355 6.138932 7.417108 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415989 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916728 13.236444 13.617329 12.743338 11.368024 33 H 11.057315 12.179714 12.161528 11.017363 9.768128 34 H 6.935299 8.214593 8.668392 7.962404 6.634528 35 H 8.117076 8.972779 8.855280 7.858210 6.869943 36 H 6.270223 7.334688 7.315593 6.227796 4.936437 37 H 2.909427 4.244466 5.282991 5.313722 4.315790 38 H 1.084509 2.132990 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611517 9.726675 9.747607 8.659274 7.390404 43 H 8.515227 9.731372 9.979213 9.069508 7.753420 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064664 5.530129 6.128883 0.000000 35 H 9.980299 7.868240 7.020510 4.186041 0.000000 36 H 8.634864 6.864895 4.859383 3.970498 5.126499 37 H 6.625215 9.746623 9.768515 4.953101 7.493746 38 H 4.586469 11.771446 11.271200 6.822258 8.481142 39 H 2.674091 14.050145 13.159934 8.994175 9.885330 40 H 2.674128 13.217754 11.199165 8.582319 8.028598 41 H 4.600057 10.739613 8.883786 6.241428 6.196241 42 H 11.056251 5.194190 2.568072 4.799454 6.245795 43 H 11.341544 4.809062 3.515607 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621949 2.243507 0.000000 39 H 8.335007 4.695118 2.459678 0.000000 40 H 6.548333 6.336479 4.959114 4.301788 0.000000 41 H 4.130477 4.790715 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843317 10.695894 8.924285 43 H 3.240738 6.969162 8.548044 10.602331 9.506757 41 42 43 41 H 0.000000 42 H 6.570601 0.000000 43 H 7.122732 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2473751799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2073 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2468 1671. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 2 cycles NFock= 2 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 -0.000000108 -0.000000185 -0.000001081 2 9 0.000000066 0.000001543 0.000000056 3 9 0.000000120 0.000001326 0.000000995 4 8 -0.000000024 0.000000919 -0.000000856 5 1 0.000000003 0.000001314 -0.000001018 6 7 0.000000132 0.000002596 0.000000101 7 7 0.000000050 0.000001933 -0.000000679 8 7 0.000000113 0.000001682 -0.000000129 9 7 -0.000000111 -0.000000744 0.000000101 10 7 -0.000000189 -0.000003847 0.000000775 11 6 0.000000112 0.000002569 -0.000000563 12 6 0.000000175 0.000002072 0.000000218 13 6 0.000000033 0.000000986 -0.000000075 14 6 0.000000027 0.000000753 -0.000000307 15 6 0.000000063 0.000000981 0.000000165 16 6 0.000000125 0.000001078 -0.000000041 17 6 0.000000107 0.000001342 0.000000307 18 6 0.000000205 0.000001321 0.000000960 19 6 0.000000270 0.000001225 0.000001213 20 6 0.000000112 0.000001183 0.000000782 21 6 0.000000033 0.000000272 -0.000000002 22 6 -0.000000019 -0.000000260 -0.000000333 23 6 -0.000000118 -0.000000786 -0.000000936 24 6 -0.000000105 -0.000001068 -0.000000415 25 6 -0.000000107 -0.000001699 -0.000000175 26 6 -0.000000160 -0.000002056 -0.000000618 27 6 -0.000000215 -0.000002680 -0.000000337 28 6 -0.000000167 -0.000002798 0.000000365 29 6 -0.000000056 -0.000002397 0.000000702 30 6 -0.000000063 -0.000001929 0.000000452 31 6 -0.000000138 -0.000003360 0.000000556 32 1 0.000000106 0.000002930 -0.000000832 33 1 0.000000171 0.000001917 0.000000679 34 1 0.000000005 0.000001054 -0.000000565 35 1 0.000000149 0.000001213 0.000001251 36 1 0.000000036 0.000000056 0.000000423 37 1 -0.000000182 -0.000001059 -0.000001382 38 1 -0.000000243 -0.000002003 -0.000001031 39 1 -0.000000270 -0.000002984 -0.000000603 40 1 -0.000000032 -0.000002502 0.000001207 41 1 -0.000000011 -0.000001513 0.000000782 42 1 0.000000087 0.000000845 0.000000341 43 1 0.000000018 0.000000761 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003847 RMS 0.000001117 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 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 Trust test= 0.00D+00 RLast= 8.80D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00032 0.00251 0.00335 0.00502 0.00761 Eigenvalues --- 0.01094 0.01377 0.01549 0.01615 0.01793 Eigenvalues --- 0.01829 0.01936 0.01956 0.02028 0.02069 Eigenvalues --- 0.02094 0.02130 0.02148 0.02162 0.02176 Eigenvalues --- 0.02196 0.02206 0.02243 0.02291 0.02368 Eigenvalues --- 0.02543 0.02548 0.02653 0.02802 0.02993 Eigenvalues --- 0.03249 0.03799 0.04171 0.05312 0.05719 Eigenvalues --- 0.05898 0.05955 0.06710 0.06892 0.07587 Eigenvalues --- 0.07812 0.08836 0.09234 0.10782 0.12422 Eigenvalues --- 0.13430 0.13982 0.14541 0.14735 0.15729 Eigenvalues --- 0.15965 0.15985 0.16001 0.16040 0.16123 Eigenvalues --- 0.16204 0.17445 0.18597 0.20270 0.20927 Eigenvalues --- 0.21967 0.22214 0.22626 0.23062 0.23408 Eigenvalues --- 0.23985 0.24335 0.24658 0.24856 0.25126 Eigenvalues --- 0.26042 0.26761 0.27182 0.27439 0.28789 Eigenvalues --- 0.30068 0.30935 0.30994 0.31901 0.32739 Eigenvalues --- 0.33149 0.34396 0.34460 0.34715 0.34915 Eigenvalues --- 0.35116 0.35296 0.35403 0.35443 0.35464 Eigenvalues --- 0.35502 0.35694 0.35736 0.35845 0.35953 Eigenvalues --- 0.36205 0.37955 0.39684 0.40836 0.42327 Eigenvalues --- 0.42536 0.45258 0.45583 0.45972 0.46004 Eigenvalues --- 0.47611 0.47785 0.48182 0.50261 0.50528 Eigenvalues --- 0.51260 0.51959 0.51988 0.53468 0.54291 Eigenvalues --- 0.55183 0.56538 0.57467 0.59874 0.62945 Eigenvalues --- 0.65244 0.71124 1.31331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.52766465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17683 0.82317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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-0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.190511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636768 5.304931 7.292584 2 9 0 -1.112304 7.929047 3.839555 3 9 0 3.889959 9.619452 3.879541 4 8 0 3.111849 5.625453 4.902887 5 1 0 3.255930 5.387751 3.965284 6 7 0 5.261708 7.451473 0.951943 7 7 0 4.353222 6.048859 2.459981 8 7 0 4.952824 7.085635 3.083791 9 7 0 2.052627 7.543062 8.479017 10 7 0 -0.385662 9.409264 15.450050 11 6 0 4.561697 6.314286 1.182969 12 6 0 5.485955 7.911045 2.171183 13 6 0 4.938222 7.172738 4.536002 14 6 0 3.537385 6.927696 5.062587 15 6 0 2.418965 8.007009 4.925722 16 6 0 1.062353 7.513024 4.591916 17 6 0 0.117080 8.365649 4.152935 18 6 0 0.347573 9.796772 4.257149 19 6 0 1.635758 10.182298 4.203017 20 6 0 2.660539 9.346068 4.363885 21 6 0 3.072397 7.578960 6.295712 22 6 0 2.291706 6.919485 7.363179 23 6 0 1.000658 5.525901 8.868874 24 6 0 1.320314 6.766173 9.349992 25 6 0 0.952465 7.318226 10.667605 26 6 0 0.309169 6.531065 11.632172 27 6 0 -0.038337 7.064042 12.863106 28 6 0 0.260194 8.402476 13.146038 29 6 0 0.906468 9.198341 12.194123 30 6 0 1.248276 8.654700 10.964899 31 6 0 -0.097580 8.960140 14.422298 32 1 0 4.195799 5.665599 0.400366 33 1 0 6.012086 8.815934 2.438678 34 1 0 0.832058 6.462223 4.716958 35 1 0 -0.482229 10.433443 4.558844 36 1 0 3.700052 8.372138 6.689696 37 1 0 0.432946 4.739058 9.343470 38 1 0 0.080888 5.490743 11.427780 39 1 0 -0.535603 6.451470 13.606532 40 1 0 1.135591 10.233683 12.420215 41 1 0 1.748335 9.261559 10.219648 42 1 0 5.324493 8.148026 4.821137 43 1 0 5.582408 6.391106 4.947677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134861 0.000000 3 F 5.944815 5.280313 0.000000 4 O 2.826526 4.927544 4.195798 0.000000 5 H 3.701279 5.055242 4.279795 0.977938 0.000000 6 N 7.612592 7.013873 3.892642 4.854503 4.166811 7 N 5.593442 5.942247 3.870258 2.772736 1.976625 8 N 5.646332 6.169952 2.860617 2.971604 2.557203 9 N 2.567059 5.629421 5.370509 4.193791 5.144618 10 N 9.353077 11.727006 12.337010 11.738504 12.701718 11 C 6.848460 6.469868 4.318201 4.051462 3.210105 12 C 6.916416 6.805939 2.895574 4.280481 3.815602 13 C 4.689034 6.137256 2.741570 2.421638 2.518334 14 C 3.349417 4.911021 2.961327 1.379283 1.911733 15 C 3.676288 3.695362 2.420390 2.480407 2.912639 16 C 3.535425 2.338431 3.597203 2.803580 3.117889 17 C 4.640564 1.341720 3.985145 4.127922 4.330759 18 C 5.572479 2.407078 3.566865 5.045602 5.289914 19 C 5.773572 3.572267 2.345816 4.840816 5.066474 20 C 5.094720 4.064138 1.349370 3.786446 4.022642 21 C 2.868098 4.864874 3.266481 2.399522 3.204057 22 C 1.743764 5.002243 4.688280 2.898308 3.849887 23 C 1.714104 5.961021 7.070973 4.494005 5.399123 24 C 2.543285 6.134723 6.683570 4.928243 5.885723 25 C 3.989035 7.159514 7.746117 6.384386 7.345325 26 C 4.700846 8.043621 9.080941 7.345640 8.292874 27 C 6.077102 9.128315 10.132427 8.680916 9.635009 28 C 6.764072 9.419051 10.026176 9.153870 10.116781 29 C 6.302148 8.688231 8.843689 8.413760 9.367730 30 C 4.985758 7.541183 7.623092 7.028316 7.981118 31 C 8.197642 10.681164 11.290920 10.584883 11.548036 32 H 7.360800 6.717676 5.275524 4.631334 3.697187 33 H 7.418284 7.314777 2.687964 4.966172 4.656110 34 H 2.936108 2.588813 4.474385 2.435611 2.755841 35 H 6.185881 2.680741 4.498896 6.012698 6.307548 36 H 3.745446 5.610562 3.080394 3.329105 4.065247 37 H 2.444491 6.546519 8.100846 5.261274 6.108595 38 H 4.422120 8.059169 9.409101 7.195770 8.110509 39 H 6.774931 9.894932 11.146123 9.473101 10.414456 40 H 7.129964 9.164721 8.994828 9.036127 9.973202 41 H 4.922912 7.117895 6.701611 6.583949 7.509747 42 H 5.271674 6.514892 2.260439 3.356464 3.553950 43 H 4.716612 6.957900 3.798358 2.586869 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614693 6.142381 0.000000 10 N 15.681864 14.229941 13.668323 7.617301 0.000000 11 C 1.355205 1.320862 2.088321 7.812659 15.414437 12 C 1.322135 2.198687 1.341038 7.191100 14.596194 13 C 3.609407 2.432116 1.454894 4.900119 12.347560 14 C 4.488322 2.865572 2.438041 3.775603 11.377516 15 C 4.917390 3.695345 3.265284 3.602132 10.981519 16 C 5.557677 4.185539 4.194385 4.011370 11.117174 17 C 6.127746 5.116493 5.115264 4.810194 11.356350 18 C 6.369736 5.772511 5.471322 5.080411 11.223584 19 C 5.583404 5.244816 4.673854 5.042174 11.453361 20 C 4.690087 4.166726 3.464501 4.533729 11.497235 21 C 5.776263 4.323720 3.754439 2.409987 9.955405 22 C 7.085751 5.389729 5.042055 1.300424 8.874953 23 C 9.194681 7.251694 7.177713 2.308152 7.766227 24 C 9.302228 7.562097 7.249997 1.377838 6.863454 25 C 10.629272 8.974493 8.577366 2.459842 5.388396 26 C 11.808561 10.035735 9.744019 3.742482 4.831461 27 C 13.042868 11.337609 10.979397 4.880761 3.508986 28 C 13.214217 11.682645 11.180504 5.072721 2.596002 29 C 12.182212 10.795965 10.189930 4.225594 3.509295 30 C 10.854247 9.421503 8.848587 2.839424 4.832774 31 C 14.575614 13.091302 12.553170 6.477197 1.158007 32 H 2.151683 2.100877 3.128955 8.566367 16.170894 33 H 2.152953 3.226296 2.128883 7.333704 14.511341 34 H 5.897097 4.202785 4.476225 4.100133 11.196748 35 H 7.409096 6.856485 6.551595 5.490678 10.939682 36 H 6.017326 4.869778 4.028285 2.569639 9.721754 37 H 10.054446 8.029107 8.069654 3.351579 7.731188 38 H 11.850255 9.949158 9.792936 4.098167 5.634815 39 H 13.955195 12.178189 11.884994 5.846530 3.488494 40 H 12.501472 11.272628 10.566470 4.859366 3.489095 41 H 10.075245 8.793139 8.119350 2.464878 5.650918 42 H 3.931895 3.305288 2.070069 4.944813 12.131380 43 H 4.146459 2.795829 2.086341 5.124131 12.450983 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622722 1.516470 0.000000 15 C 4.633013 4.123483 2.682264 1.560292 0.000000 16 C 5.030239 5.058322 3.891179 2.586488 1.481838 17 C 5.725680 5.740978 4.981283 3.820165 2.454485 18 C 6.271932 5.857490 5.295032 4.365229 2.817961 19 C 5.713434 4.910291 4.480468 3.866197 2.422313 20 C 4.787936 3.853596 3.152907 2.665627 1.472106 21 C 5.473350 4.790332 2.596709 1.470019 1.577046 22 C 6.611666 6.176021 3.880865 2.616201 2.672097 23 C 8.507390 8.406299 6.081961 4.784123 4.869901 24 C 8.798354 8.378460 6.035648 4.829424 4.724497 25 C 10.197685 9.648479 7.314641 6.184703 5.966093 26 C 11.283477 10.872616 8.496794 7.330631 7.183741 27 C 12.575693 12.064512 9.701475 8.582102 8.362392 28 C 12.883265 12.165424 9.875673 8.846307 8.508249 29 C 11.955083 11.094511 8.888471 7.933244 7.519081 30 C 10.589734 9.789810 7.559274 6.562000 6.185603 31 C 14.282480 13.504306 11.238013 10.244412 9.870482 32 H 1.080343 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071177 4.444127 34 H 5.140153 5.498982 4.171110 2.766753 2.224460 35 H 7.335202 6.905262 6.325662 5.357361 3.799883 36 H 5.941484 4.880473 2.758627 2.181824 2.210454 37 H 9.280179 9.329314 7.023679 5.723080 5.842968 38 H 11.212138 10.988958 8.597640 7.384300 7.353568 39 H 13.429304 13.006027 10.618733 9.477079 9.300841 40 H 12.384489 11.373784 9.273090 8.416225 7.922913 41 H 9.912769 8.976162 6.844149 5.936572 5.481724 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635819 3.734203 4.061907 3.636025 2.650331 22 C 3.089255 4.138364 4.658954 4.589428 3.875579 23 C 4.716442 5.575388 6.319403 6.622357 6.135455 24 C 4.823237 5.569155 6.005647 6.185529 5.771770 25 C 6.079803 6.651006 6.899494 7.103569 6.838607 26 C 7.148198 7.703349 8.065809 8.383537 8.141326 27 C 8.356177 8.808258 9.037656 9.355387 9.204800 28 C 8.637568 8.994317 8.998002 9.221582 9.153046 29 C 7.788334 8.122636 7.979100 8.084418 8.025660 30 C 6.477106 6.911295 6.863636 6.943108 6.785710 31 C 10.003799 10.288795 10.209229 10.437041 10.436850 32 H 5.549825 6.165062 6.837412 6.435412 5.622486 33 H 5.552825 6.155691 6.029560 4.912443 3.901324 34 H 1.082984 2.110058 3.400789 3.840446 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477960 4.390089 4.380180 3.704263 2.727366 37 H 5.537897 6.339841 7.173452 7.582867 7.140237 38 H 7.195966 7.822388 8.368450 8.753600 8.450843 39 H 9.216488 9.667501 9.969052 10.346980 10.199047 40 H 8.287919 8.536675 8.212642 8.232566 8.247289 41 H 5.932900 6.345758 6.148168 6.087715 5.926991 42 H 4.315276 5.254618 5.273156 4.257593 2.956524 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424046 0.000000 24 C 3.613730 2.216875 1.368185 0.000000 25 C 4.865752 3.587728 2.539722 1.475188 0.000000 26 C 6.100108 4.722884 3.020651 2.507197 1.401372 27 C 7.285085 5.974881 4.404462 3.778443 2.422091 28 C 7.450747 6.306169 5.207409 4.267471 2.792395 29 C 6.488828 5.518160 4.955096 3.765075 2.422232 30 C 5.126981 4.131840 3.774125 2.485890 1.400732 31 C 8.831636 7.726844 6.621227 5.705454 4.230389 32 H 6.299054 7.326565 9.052296 9.464432 10.893419 33 H 5.004857 6.456660 8.791254 8.601192 9.775384 34 H 2.959508 3.056493 4.259522 4.668595 6.013106 35 H 4.878540 5.282700 6.697707 6.297073 7.005703 36 H 1.085497 2.132420 4.487383 3.914007 4.948103 37 H 4.931589 3.482930 1.080121 2.212839 2.945393 38 H 6.296658 4.842520 2.719415 2.734978 2.162685 39 H 8.230248 6.869656 5.065786 4.654202 3.406304 40 H 6.950417 6.155820 5.898597 4.635086 3.406621 41 H 4.470073 3.733628 4.042123 2.677024 2.147235 42 H 2.751390 4.143560 6.477288 6.201088 7.347407 43 H 3.086802 4.116133 6.092355 6.138933 7.417108 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407564 1.400206 0.000000 29 C 2.790504 2.428050 1.399005 0.000000 30 C 2.415988 2.790835 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916728 13.236444 13.617329 12.743338 11.368024 33 H 11.057316 12.179714 12.161528 11.017363 9.768128 34 H 6.935297 8.214591 8.668391 7.962404 6.634528 35 H 8.117071 8.972774 8.855277 7.858209 6.869943 36 H 6.270224 7.334689 7.315593 6.227796 4.936437 37 H 2.909427 4.244466 5.282991 5.313722 4.315790 38 H 1.084509 2.132990 3.385668 3.874938 3.404068 39 H 2.148970 1.084066 2.156797 3.408778 3.874877 40 H 3.874709 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874165 3.393575 2.147391 1.083391 42 H 8.611518 9.726676 9.747607 8.659274 7.390404 43 H 8.515228 9.731373 9.979213 9.069507 7.753419 31 32 33 34 35 31 C 0.000000 32 H 15.030026 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064663 5.530129 6.128883 0.000000 35 H 9.980295 7.868242 7.020511 4.186041 0.000000 36 H 8.634864 6.864895 4.859384 3.970498 5.126498 37 H 6.625215 9.746623 9.768515 4.953101 7.493745 38 H 4.586469 11.771446 11.271201 6.822255 8.481136 39 H 2.674091 14.050145 13.159935 8.994173 9.885323 40 H 2.674128 13.217754 11.199164 8.582320 8.028598 41 H 4.600057 10.739614 8.883785 6.241430 6.196243 42 H 11.056251 5.194190 2.568072 4.799454 6.245795 43 H 11.341544 4.809062 3.515607 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.621950 2.243507 0.000000 39 H 8.335008 4.695118 2.459678 0.000000 40 H 6.548332 6.336479 4.959114 4.301788 0.000000 41 H 4.130476 4.790715 4.296396 4.958221 2.482534 42 H 2.486071 7.483301 8.843319 10.695896 8.924284 43 H 3.240738 6.969162 8.548047 10.602333 9.506755 41 42 43 41 H 0.000000 42 H 6.570599 0.000000 43 H 7.122730 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276216 0.0637681 0.0618815 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2474068420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 866. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2073 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1765 1269. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 1 cycles NFock= 1 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 -0.000000077 0.000000014 -0.000001020 2 9 0.000000179 0.000001553 0.000000054 3 9 0.000000284 0.000001387 0.000001020 4 8 -0.000000042 0.000000934 -0.000000859 5 1 0.000000006 0.000001300 -0.000001028 6 7 0.000000170 0.000002602 -0.000000062 7 7 0.000000130 0.000002106 -0.000000597 8 7 0.000000032 0.000001575 -0.000000173 9 7 0.000000165 -0.000000724 -0.000000432 10 7 -0.000000109 -0.000003916 0.000000647 11 6 0.000000097 0.000002531 -0.000000520 12 6 0.000000129 0.000002006 0.000000385 13 6 0.000000059 0.000000967 -0.000000198 14 6 0.000000076 0.000000784 -0.000000188 15 6 0.000000022 0.000000833 0.000000215 16 6 -0.000000048 0.000001182 -0.000000107 17 6 0.000000219 0.000001562 0.000000281 18 6 -0.000000006 0.000000999 0.000000995 19 6 -0.000000036 0.000001593 0.000001138 20 6 0.000000256 0.000000913 0.000000905 21 6 -0.000000065 0.000000171 0.000000170 22 6 -0.000000048 -0.000000132 -0.000000214 23 6 -0.000000207 -0.000001088 -0.000001063 24 6 -0.000000088 -0.000001122 -0.000000453 25 6 -0.000000144 -0.000001649 -0.000000075 26 6 -0.000000178 -0.000002228 -0.000000316 27 6 -0.000000061 -0.000002663 -0.000000275 28 6 -0.000000124 -0.000002908 0.000000187 29 6 -0.000000209 -0.000002378 0.000000698 30 6 -0.000000144 -0.000001620 0.000000443 31 6 -0.000000241 -0.000003245 0.000000815 32 1 0.000000106 0.000002923 -0.000000858 33 1 0.000000199 0.000001955 0.000000674 34 1 0.000000024 0.000001082 -0.000000545 35 1 0.000000285 0.000001161 0.000001169 36 1 0.000000020 0.000000030 0.000000373 37 1 -0.000000215 -0.000001072 -0.000001338 38 1 -0.000000150 -0.000002040 -0.000001036 39 1 -0.000000170 -0.000002998 -0.000000592 40 1 -0.000000105 -0.000002491 0.000001166 41 1 -0.000000076 -0.000001502 0.000000702 42 1 0.000000087 0.000000839 0.000000357 43 1 -0.000000002 0.000000777 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003916 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000121 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 144 222 DE= 3.00D-11 DEPred=-2.19D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 7.25D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- -0.01073 0.00117 0.00250 0.00376 0.00670 Eigenvalues --- 0.00765 0.01268 0.01442 0.01592 0.01718 Eigenvalues --- 0.01817 0.01896 0.01942 0.01988 0.02028 Eigenvalues --- 0.02081 0.02095 0.02140 0.02148 0.02170 Eigenvalues --- 0.02180 0.02203 0.02213 0.02261 0.02315 Eigenvalues --- 0.02434 0.02537 0.02571 0.02729 0.02788 Eigenvalues --- 0.03048 0.03249 0.03914 0.05300 0.05690 Eigenvalues --- 0.05889 0.05954 0.06643 0.06849 0.07411 Eigenvalues --- 0.07642 0.08480 0.09213 0.10070 0.11808 Eigenvalues --- 0.12506 0.13854 0.14536 0.14647 0.15606 Eigenvalues --- 0.15925 0.15973 0.15996 0.16022 0.16100 Eigenvalues --- 0.16168 0.17444 0.17955 0.18597 0.20708 Eigenvalues --- 0.21095 0.21984 0.22624 0.22945 0.23222 Eigenvalues --- 0.23977 0.24264 0.24483 0.24840 0.24943 Eigenvalues --- 0.25932 0.26669 0.27058 0.27398 0.28686 Eigenvalues --- 0.29556 0.30834 0.30959 0.31671 0.32682 Eigenvalues --- 0.33149 0.34170 0.34457 0.34686 0.34890 Eigenvalues --- 0.35088 0.35296 0.35403 0.35439 0.35463 Eigenvalues --- 0.35475 0.35638 0.35700 0.35837 0.35952 Eigenvalues --- 0.36194 0.37444 0.39592 0.40796 0.42260 Eigenvalues --- 0.42528 0.45119 0.45421 0.45971 0.45987 Eigenvalues --- 0.46699 0.47684 0.47860 0.50147 0.50522 Eigenvalues --- 0.51099 0.51956 0.51981 0.53432 0.54162 Eigenvalues --- 0.54926 0.56521 0.57273 0.59850 0.62655 Eigenvalues --- 0.65207 0.71118 1.31327 Use linear search instead of GDIIS. RFO step: Lambda=-1.07338550D-02 EMin=-1.07338520D-02 I= 1 Eig= -1.07D-02 Dot1= -1.28D-07 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.28D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -8.26D-09. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03980129 RMS(Int)= 0.00045870 Iteration 2 RMS(Cart)= 0.00082403 RMS(Int)= 0.00001796 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00014 0.00013 3.29537 R2 3.23919 -0.00000 0.00000 -0.00172 -0.00172 3.23747 R3 2.53548 -0.00000 0.00000 0.00278 0.00278 2.53826 R4 2.54994 0.00000 0.00000 -0.00194 -0.00194 2.54800 R5 1.84803 0.00000 0.00000 -0.00597 -0.00597 1.84207 R6 2.60647 -0.00000 0.00000 -0.00321 -0.00321 2.60326 R7 2.56097 -0.00000 0.00000 0.00044 0.00044 2.56141 R8 2.49847 0.00000 0.00000 0.00339 0.00339 2.50186 R9 2.55188 -0.00000 0.00000 -0.00453 -0.00453 2.54735 R10 2.49607 0.00000 0.00000 0.00086 0.00086 2.49693 R11 2.53419 -0.00000 0.00000 -0.00281 -0.00281 2.53139 R12 2.74935 -0.00000 0.00000 0.00330 0.00330 2.75265 R13 2.45744 -0.00000 0.00000 0.00227 0.00227 2.45972 R14 2.60374 0.00000 0.00000 0.00028 0.00028 2.60402 R15 2.18832 -0.00000 0.00000 0.00062 0.00062 2.18893 R16 2.04155 0.00000 0.00000 -0.00089 -0.00089 2.04066 R17 2.04160 0.00000 0.00000 0.00018 0.00018 2.04178 R18 2.86571 -0.00000 0.00000 -0.00120 -0.00120 2.86451 R19 2.05424 -0.00000 0.00000 -0.00011 -0.00011 2.05414 R20 2.06612 -0.00000 0.00000 -0.00064 -0.00064 2.06548 R21 2.94852 -0.00000 0.00000 0.00562 0.00562 2.95414 R22 2.77793 -0.00000 0.00000 0.00095 0.00093 2.77887 R23 2.80027 -0.00000 0.00000 -0.00349 -0.00350 2.79677 R24 2.78188 0.00000 0.00000 -0.00748 -0.00747 2.77441 R25 2.98018 0.00000 0.00000 0.00713 0.00715 2.98733 R26 2.54462 -0.00000 0.00000 -0.00093 -0.00095 2.54367 R27 2.04654 -0.00000 0.00000 -0.00018 -0.00018 2.04636 R28 2.74635 -0.00000 0.00000 -0.00558 -0.00560 2.74076 R29 2.54305 -0.00000 0.00000 0.00372 0.00372 2.54677 R30 2.05706 -0.00000 0.00000 -0.00255 -0.00255 2.05451 R31 2.51790 0.00000 0.00000 0.00640 0.00642 2.52432 R32 2.79262 -0.00000 0.00000 0.00209 0.00209 2.79471 R33 2.05129 -0.00000 0.00000 -0.00049 -0.00049 2.05080 R34 2.58549 0.00000 0.00000 -0.00052 -0.00051 2.58498 R35 2.04113 0.00000 0.00000 -0.00064 -0.00064 2.04049 R36 2.78770 0.00000 0.00000 0.00136 0.00136 2.78907 R37 2.64821 0.00000 0.00000 0.00096 0.00096 2.64917 R38 2.64700 0.00000 0.00000 -0.00049 -0.00049 2.64651 R39 2.61850 -0.00000 0.00000 0.00157 0.00157 2.62006 R40 2.04942 0.00000 0.00000 -0.00050 -0.00050 2.04892 R41 2.64601 -0.00000 0.00000 0.00087 0.00087 2.64687 R42 2.04859 -0.00000 0.00000 -0.00088 -0.00088 2.04771 R43 2.64374 0.00000 0.00000 0.00103 0.00103 2.64476 R44 2.71742 0.00000 0.00000 0.00142 0.00142 2.71884 R45 2.62078 0.00000 0.00000 0.00125 0.00125 2.62203 R46 2.04889 -0.00000 0.00000 -0.00074 -0.00074 2.04816 R47 2.04731 0.00000 0.00000 -0.00090 -0.00090 2.04641 A1 1.55359 0.00000 0.00000 0.00168 0.00169 1.55527 A2 1.87030 0.00000 0.00000 -0.00256 -0.00256 1.86774 A3 1.79475 -0.00000 0.00000 -0.00817 -0.00816 1.78658 A4 1.79492 0.00000 0.00000 -0.00105 -0.00104 1.79388 A5 1.91209 0.00000 0.00000 -0.00088 -0.00091 1.91118 A6 2.09740 0.00000 0.00000 0.00533 0.00528 2.10268 A7 2.27367 -0.00000 0.00000 -0.00455 -0.00460 2.26907 A8 1.94953 0.00000 0.00000 -0.00043 -0.00044 1.94909 A9 1.99870 -0.00000 0.00000 0.00464 0.00464 2.00334 A10 2.15952 0.00000 0.00000 -0.00131 -0.00132 2.15820 A11 2.12497 0.00000 0.00000 -0.00333 -0.00333 2.12163 A12 1.92430 0.00000 0.00000 0.00543 0.00544 1.92974 A13 2.21688 -0.00000 0.00000 0.00044 0.00043 2.21731 A14 2.14199 0.00000 0.00000 -0.00585 -0.00586 2.13613 A15 1.92431 0.00000 0.00000 -0.00042 -0.00042 1.92390 A16 1.88805 0.00000 0.00000 -0.00256 -0.00256 1.88549 A17 1.90405 0.00000 0.00000 0.00502 0.00502 1.90907 A18 1.96290 0.00000 0.00000 0.00305 0.00305 1.96595 A19 1.87339 -0.00000 0.00000 -0.00393 -0.00393 1.86946 A20 1.91057 -0.00000 0.00000 -0.00099 -0.00098 1.90959 A21 1.97942 -0.00000 0.00000 0.00073 0.00067 1.98009 A22 2.00622 0.00000 0.00000 -0.00237 -0.00239 2.00384 A23 2.00184 0.00000 0.00000 0.00267 0.00265 2.00449 A24 2.11754 -0.00000 0.00000 -0.00608 -0.00609 2.11145 A25 2.10818 -0.00000 0.00000 0.00394 0.00395 2.11213 A26 2.03241 0.00000 0.00000 0.00114 0.00115 2.03356 A27 2.14727 0.00000 0.00000 -0.00036 -0.00038 2.14689 A28 1.94711 -0.00000 0.00000 -0.00223 -0.00223 1.94487 A29 2.07662 0.00000 0.00000 0.00814 0.00814 2.08477 A30 2.10650 -0.00000 0.00000 -0.00377 -0.00377 2.10273 A31 2.10021 -0.00000 0.00000 -0.00323 -0.00325 2.09696 A32 2.08532 0.00000 0.00000 0.00335 0.00335 2.08867 A33 2.09756 0.00000 0.00000 -0.00002 -0.00002 2.09754 A34 2.10984 -0.00000 0.00000 -0.00403 -0.00402 2.10582 A35 2.07431 -0.00000 0.00000 -0.00088 -0.00088 2.07343 A36 2.08152 0.00000 0.00000 0.00469 0.00469 2.08621 A37 2.01644 0.00000 0.00000 0.00439 0.00438 2.02082 A38 2.06568 0.00000 0.00000 -0.00137 -0.00138 2.06429 A39 2.18132 -0.00000 0.00000 -0.00122 -0.00124 2.18008 A40 2.15505 -0.00000 0.00000 -0.01505 -0.01502 2.14002 A41 2.06099 -0.00000 0.00000 -0.00083 -0.00088 2.06011 A42 2.12970 -0.00000 0.00000 -0.00721 -0.00726 2.12243 A43 2.08374 0.00000 0.00000 0.01037 0.01031 2.09406 A44 2.18381 -0.00000 0.00000 -0.00160 -0.00161 2.18219 A45 2.03229 0.00000 0.00000 0.00602 0.00603 2.03832 A46 2.12909 0.00000 0.00000 0.01451 0.01455 2.14364 A47 1.93537 -0.00000 0.00000 -0.01201 -0.01198 1.92338 A48 1.94913 -0.00000 0.00000 -0.00479 -0.00478 1.94435 A49 1.99289 0.00000 0.00000 -0.00162 -0.00162 1.99127 A50 2.19243 0.00000 0.00000 0.00608 0.00607 2.19850 A51 2.09780 -0.00000 0.00000 -0.00452 -0.00453 2.09327 A52 1.93214 -0.00000 0.00000 -0.00084 -0.00085 1.93129 A53 2.10042 0.00000 0.00000 -0.00045 -0.00047 2.09995 A54 2.25062 0.00000 0.00000 0.00127 0.00125 2.25187 A55 1.99656 -0.00000 0.00000 0.00126 0.00126 1.99783 A56 2.07846 -0.00000 0.00000 0.00425 0.00425 2.08271 A57 2.20814 0.00000 0.00000 -0.00554 -0.00555 2.20260 A58 2.11653 0.00000 0.00000 -0.00401 -0.00402 2.11250 A59 2.08744 -0.00000 0.00000 0.00284 0.00282 2.09027 A60 2.07921 -0.00000 0.00000 0.00116 0.00116 2.08037 A61 2.10658 -0.00000 0.00000 -0.00056 -0.00055 2.10603 A62 2.10102 -0.00000 0.00000 0.00004 0.00004 2.10106 A63 2.07556 0.00000 0.00000 0.00052 0.00052 2.07608 A64 2.08714 0.00000 0.00000 -0.00154 -0.00155 2.08559 A65 2.10237 -0.00000 0.00000 -0.00126 -0.00126 2.10111 A66 2.09366 -0.00000 0.00000 0.00282 0.00281 2.09648 A67 2.09993 0.00000 0.00000 0.00262 0.00262 2.10255 A68 2.09092 -0.00000 0.00000 -0.00008 -0.00008 2.09084 A69 2.09233 -0.00000 0.00000 -0.00254 -0.00254 2.08979 A70 2.08741 0.00000 0.00000 -0.00227 -0.00227 2.08515 A71 2.09320 -0.00000 0.00000 0.00271 0.00271 2.09591 A72 2.10257 -0.00000 0.00000 -0.00045 -0.00045 2.10212 A73 2.10608 -0.00000 0.00000 0.00059 0.00058 2.10666 A74 2.07822 -0.00000 0.00000 0.00166 0.00165 2.07987 A75 2.09889 0.00000 0.00000 -0.00226 -0.00227 2.09662 A76 3.14164 -0.00000 0.00000 -0.00685 -0.00685 3.13479 A77 3.14161 0.00000 0.00000 -0.00527 -0.00527 3.13634 D1 0.00874 -0.00000 0.00000 -0.00281 -0.00281 0.00593 D2 3.13785 -0.00000 0.00000 -0.00852 -0.00854 3.12931 D3 -0.00946 0.00000 0.00000 0.00477 0.00476 -0.00469 D4 3.13003 0.00000 0.00000 -0.00533 -0.00532 3.12471 D5 -0.89717 0.00000 0.00000 0.00424 0.00425 -0.89292 D6 1.64612 -0.00000 0.00000 -0.00922 -0.00922 1.63690 D7 2.86574 0.00000 0.00000 -0.00745 -0.00746 2.85828 D8 -0.00680 -0.00000 0.00000 -0.00274 -0.00272 -0.00952 D9 3.13451 -0.00000 0.00000 -0.00797 -0.00796 3.12655 D10 0.00560 0.00000 0.00000 0.00396 0.00395 0.00955 D11 -3.13098 -0.00000 0.00000 0.00030 0.00027 -3.13071 D12 -0.00125 -0.00000 0.00000 0.00212 0.00212 0.00086 D13 3.13382 -0.00000 0.00000 -0.01289 -0.01295 3.12086 D14 0.00508 0.00000 0.00000 0.00044 0.00044 0.00553 D15 -3.13623 0.00000 0.00000 0.00556 0.00556 -3.13067 D16 -0.00292 -0.00000 0.00000 -0.00403 -0.00404 -0.00696 D17 3.13391 0.00000 0.00000 -0.00054 -0.00054 3.13337 D18 -3.13712 -0.00000 0.00000 0.01292 0.01287 -3.12425 D19 -0.00029 0.00000 0.00000 0.01640 0.01636 0.01607 D20 -0.82924 0.00000 0.00000 0.01413 0.01414 -0.81510 D21 -2.98226 0.00000 0.00000 0.01229 0.01230 -2.96997 D22 1.22392 0.00000 0.00000 0.01211 0.01212 1.23603 D23 2.30430 0.00000 0.00000 -0.00437 -0.00438 2.29992 D24 0.15127 0.00000 0.00000 -0.00621 -0.00622 0.14505 D25 -1.92573 0.00000 0.00000 -0.00639 -0.00640 -1.93213 D26 -0.00540 0.00000 0.00000 0.00001 0.00002 -0.00538 D27 -3.13525 0.00000 0.00000 0.00531 0.00529 -3.12997 D28 -0.00220 -0.00000 0.00000 0.00385 0.00384 0.00164 D29 -3.13768 -0.00000 0.00000 0.00789 0.00791 -3.12977 D30 1.20672 -0.00000 0.00000 0.00067 0.00067 1.20739 D31 -1.29408 -0.00000 0.00000 0.01346 0.01344 -1.28064 D32 -2.59806 0.00000 0.00000 0.01255 0.01256 -2.58550 D33 -2.96766 0.00000 0.00000 -0.00083 -0.00083 -2.96849 D34 0.81473 -0.00000 0.00000 0.01196 0.01194 0.82668 D35 -0.48925 0.00000 0.00000 0.01105 0.01107 -0.47819 D36 -0.86528 0.00000 0.00000 -0.00281 -0.00281 -0.86809 D37 2.91711 -0.00000 0.00000 0.00998 0.00996 2.92707 D38 1.61312 0.00000 0.00000 0.00907 0.00909 1.62221 D39 -0.04034 -0.00000 0.00000 -0.00436 -0.00438 -0.04471 D40 -2.56039 -0.00000 0.00000 -0.00104 -0.00105 -2.56144 D41 2.45140 -0.00000 0.00000 -0.01632 -0.01631 2.43509 D42 -0.06865 -0.00000 0.00000 -0.01300 -0.01298 -0.08163 D43 0.07407 0.00000 0.00000 0.02247 0.02248 0.09655 D44 2.66883 0.00000 0.00000 0.02046 0.02048 2.68931 D45 -2.39645 0.00000 0.00000 0.01112 0.01111 -2.38534 D46 0.19831 0.00000 0.00000 0.00911 0.00912 0.20742 D47 -2.87199 0.00000 0.00000 0.00678 0.00681 -2.86517 D48 0.28457 0.00000 0.00000 -0.00086 -0.00086 0.28370 D49 -0.28301 0.00000 0.00000 0.00432 0.00434 -0.27866 D50 2.87354 0.00000 0.00000 -0.00332 -0.00333 2.87021 D51 2.29676 0.00000 0.00000 0.00632 0.00637 2.30313 D52 -0.82987 -0.00000 0.00000 -0.00132 -0.00131 -0.83118 D53 0.06575 -0.00000 0.00000 -0.01202 -0.01202 0.05373 D54 3.06845 -0.00000 0.00000 0.00571 0.00576 3.07422 D55 -2.48077 -0.00000 0.00000 -0.00986 -0.00987 -2.49064 D56 0.52193 -0.00000 0.00000 0.00787 0.00792 0.52985 D57 1.23357 -0.00000 0.00000 -0.01627 -0.01627 1.21729 D58 -2.04692 -0.00000 0.00000 0.00146 0.00151 -2.04540 D59 -0.20536 0.00000 0.00000 0.00224 0.00222 -0.20314 D60 -2.55785 0.00000 0.00000 0.00847 0.00846 -2.54939 D61 2.32220 0.00000 0.00000 0.00544 0.00543 2.32763 D62 -0.03029 0.00000 0.00000 0.01167 0.01167 -0.01862 D63 3.13424 -0.00000 0.00000 -0.00440 -0.00444 3.12980 D64 -0.20960 -0.00000 0.00000 -0.00576 -0.00577 -0.21537 D65 -0.02241 -0.00000 0.00000 0.00332 0.00331 -0.01911 D66 2.91693 -0.00000 0.00000 0.00196 0.00198 2.91890 D67 -2.83271 0.00000 0.00000 -0.00184 -0.00187 -2.83458 D68 0.51038 0.00000 0.00000 -0.01075 -0.01077 0.49961 D69 0.50699 0.00000 0.00000 -0.00013 -0.00019 0.50681 D70 -2.43310 0.00000 0.00000 -0.00903 -0.00908 -2.44218 D71 -0.27126 0.00000 0.00000 0.01184 0.01178 -0.25948 D72 2.65368 0.00000 0.00000 0.02146 0.02139 2.67507 D73 2.74442 -0.00000 0.00000 0.00360 0.00359 2.74801 D74 -0.25261 -0.00000 0.00000 -0.01546 -0.01544 -0.26805 D75 -0.11641 0.00000 0.00000 -0.00763 -0.00761 -0.12402 D76 3.01201 -0.00000 0.00000 -0.01364 -0.01362 2.99839 D77 1.20290 0.00000 0.00000 0.00046 0.00045 1.20335 D78 -1.95187 0.00000 0.00000 -0.00554 -0.00556 -1.95743 D79 -2.73322 0.00000 0.00000 -0.00856 -0.00856 -2.74178 D80 0.39520 0.00000 0.00000 -0.01457 -0.01457 0.38063 D81 0.00874 -0.00000 0.00000 -0.00592 -0.00591 0.00283 D82 -3.13950 0.00000 0.00000 -0.01027 -0.01026 3.13342 D83 -3.13052 -0.00000 0.00000 0.00529 0.00529 -3.12522 D84 0.00443 0.00000 0.00000 0.00093 0.00094 0.00537 D85 -3.04503 0.00000 0.00000 0.03257 0.03257 -3.01246 D86 0.09778 0.00000 0.00000 0.04140 0.04140 0.13918 D87 0.10349 0.00000 0.00000 0.03712 0.03713 0.14062 D88 -3.03688 0.00000 0.00000 0.04595 0.04595 -2.99093 D89 -3.13468 -0.00000 0.00000 0.00687 0.00686 -3.12782 D90 0.01366 -0.00000 0.00000 0.00629 0.00628 0.01994 D91 0.00570 -0.00000 0.00000 -0.00191 -0.00192 0.00378 D92 -3.12915 0.00000 0.00000 -0.00249 -0.00249 -3.13164 D93 3.13594 0.00000 0.00000 -0.01127 -0.01129 3.12465 D94 -0.00443 0.00000 0.00000 -0.00347 -0.00348 -0.00791 D95 -0.00445 -0.00000 0.00000 -0.00262 -0.00262 -0.00708 D96 3.13836 0.00000 0.00000 0.00517 0.00518 -3.13964 D97 -0.00291 0.00000 0.00000 0.00487 0.00486 0.00195 D98 -3.14126 0.00000 0.00000 -0.00186 -0.00185 3.14008 D99 3.13203 -0.00000 0.00000 0.00544 0.00543 3.13746 D100 -0.00631 -0.00000 0.00000 -0.00129 -0.00129 -0.00760 D101 -0.00117 -0.00000 0.00000 -0.00335 -0.00335 -0.00452 D102 -3.14092 -0.00000 0.00000 -0.00628 -0.00628 3.13599 D103 3.13719 -0.00000 0.00000 0.00333 0.00333 3.14053 D104 -0.00256 -0.00000 0.00000 0.00041 0.00041 -0.00214 D105 0.00239 -0.00000 0.00000 -0.00111 -0.00111 0.00128 D106 -3.14044 -0.00000 0.00000 -0.00245 -0.00245 3.14030 D107 -3.14105 -0.00000 0.00000 0.00181 0.00182 -3.13923 D108 -0.00069 -0.00000 0.00000 0.00048 0.00048 -0.00022 D109 0.00046 0.00000 0.00000 0.00411 0.00410 0.00456 D110 3.14081 0.00000 0.00000 -0.00378 -0.00378 3.13704 D111 -3.13989 0.00000 0.00000 0.00545 0.00545 -3.13444 D112 0.00047 -0.00000 0.00000 -0.00243 -0.00243 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.194626 0.000006 NO RMS Displacement 0.039965 0.000004 NO Predicted change in Energy=-8.390799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629525 5.294993 7.312586 2 9 0 -1.086289 7.964127 3.767306 3 9 0 3.922239 9.604710 3.909081 4 8 0 3.092975 5.616930 4.900127 5 1 0 3.238160 5.385153 3.964501 6 7 0 5.246173 7.470355 0.955334 7 7 0 4.323958 6.057044 2.450868 8 7 0 4.944558 7.070806 3.086665 9 7 0 2.057828 7.537416 8.485761 10 7 0 -0.425068 9.407837 15.450839 11 6 0 4.528374 6.342147 1.176973 12 6 0 5.481716 7.902513 2.184377 13 6 0 4.932404 7.148333 4.541190 14 6 0 3.530381 6.912525 5.066999 15 6 0 2.421001 8.003778 4.917880 16 6 0 1.066655 7.524778 4.561974 17 6 0 0.141743 8.389965 4.106065 18 6 0 0.380763 9.816166 4.217065 19 6 0 1.673075 10.197706 4.191803 20 6 0 2.681051 9.338093 4.363393 21 6 0 3.061669 7.569494 6.296271 22 6 0 2.285583 6.909746 7.368447 23 6 0 1.014376 5.518871 8.895780 24 6 0 1.334977 6.762541 9.366614 25 6 0 0.968769 7.316730 10.684596 26 6 0 0.370440 6.513543 11.665495 27 6 0 0.014725 7.046059 12.895216 28 6 0 0.255105 8.401177 13.155467 29 6 0 0.854498 9.214358 12.186860 30 6 0 1.209268 8.668298 10.961641 31 6 0 -0.117741 8.962128 14.426812 32 1 0 4.140642 5.714857 0.388119 33 1 0 6.023468 8.793111 2.468528 34 1 0 0.821583 6.476234 4.676599 35 1 0 -0.452179 10.458003 4.493218 36 1 0 3.680863 8.368983 6.690166 37 1 0 0.449399 4.734551 9.376999 38 1 0 0.183879 5.462618 11.474881 39 1 0 -0.448793 6.421370 13.649608 40 1 0 1.036556 10.262454 12.394359 41 1 0 1.669814 9.288746 10.202928 42 1 0 5.329957 8.117994 4.829777 43 1 0 5.566922 6.358760 4.951827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.202781 0.000000 3 F 5.950970 5.272283 0.000000 4 O 2.839946 4.925330 4.191926 0.000000 5 H 3.715577 5.038934 4.275009 0.974779 0.000000 6 N 7.630662 6.946300 3.877227 4.861361 4.175556 7 N 5.610436 5.885639 3.856644 2.776308 1.980273 8 N 5.656975 6.134526 2.853450 2.971659 2.554177 9 N 2.566757 5.686068 5.356839 4.197209 5.144629 10 N 9.347085 11.790948 12.334910 11.750112 12.709728 11 C 6.866266 6.392581 4.298387 4.055636 3.217266 12 C 6.923660 6.756342 2.881674 4.278466 3.813069 13 C 4.693028 6.122833 2.730162 2.420233 2.512338 14 C 3.357428 4.910062 2.956719 1.377583 1.906243 15 C 3.701158 3.691406 2.415445 2.479699 2.904114 16 C 3.585335 2.336599 3.592596 2.803606 3.106510 17 C 4.698311 1.343190 3.975746 4.126746 4.317028 18 C 5.619845 2.405114 3.561126 5.045419 5.278483 19 C 5.811866 3.575355 2.343142 4.847820 5.065751 20 C 5.113717 4.054128 1.348344 3.782171 4.011885 21 C 2.873550 4.874110 3.252900 2.400564 3.199945 22 C 1.743835 5.044746 4.680672 2.901011 3.849498 23 C 1.713194 6.057501 7.072264 4.505046 5.411156 24 C 2.541552 6.217603 6.675067 4.934825 5.890852 25 C 3.986787 7.245087 7.737276 6.392313 7.351246 26 C 4.692331 8.161350 9.073728 7.347538 8.294721 27 C 6.069560 9.239795 10.127486 8.685591 9.638818 28 C 6.758451 9.493572 10.019582 9.162761 10.122691 29 C 6.302431 8.730327 8.836574 8.429042 9.378265 30 C 4.987124 7.584451 7.614177 7.042809 7.990959 31 C 8.192254 10.749845 11.285257 10.595130 11.554946 32 H 7.377685 6.618076 5.251269 4.633077 3.703199 33 H 7.416769 7.274798 2.673771 4.958687 4.648661 34 H 2.999421 2.584689 4.471075 2.438768 2.745429 35 H 6.240113 2.673660 4.494982 6.014124 6.295392 36 H 3.747640 5.606493 3.052821 3.335213 4.065523 37 H 2.443070 6.652604 8.104146 5.273469 6.123365 38 H 4.409386 8.202292 9.400723 7.191248 8.108048 39 H 6.763577 10.022295 11.140801 9.473366 10.414829 40 H 7.131037 9.176862 8.986642 9.053909 9.984870 41 H 4.930087 7.125162 6.692216 6.605098 7.524342 42 H 5.275118 6.505438 2.244922 3.356241 3.548625 43 H 4.712523 6.945898 3.785299 2.583291 2.710324 6 7 8 9 10 6 N 0.000000 7 N 2.254895 0.000000 8 N 2.189334 1.347998 0.000000 9 N 8.177858 6.614135 6.140128 0.000000 10 N 15.685549 14.240095 13.680913 7.627291 0.000000 11 C 1.355438 1.321316 2.085923 7.807089 15.416818 12 C 1.323929 2.194808 1.339552 7.180790 14.599832 13 C 3.613933 2.435276 1.456641 4.896346 12.362374 14 C 4.490089 2.864569 2.438580 3.774497 11.388428 15 C 4.895703 3.673849 3.254554 3.616512 11.000669 16 C 5.520796 4.149824 4.173819 4.047058 11.150718 17 C 6.068607 5.066864 5.083934 4.855920 11.404439 18 C 6.309828 5.727062 5.444541 5.121231 11.270039 19 C 5.538971 5.215661 4.658480 5.065891 11.480069 20 C 4.656518 4.137895 3.448780 4.541449 11.514525 21 C 5.771264 4.320649 3.754402 2.408857 9.967094 22 C 7.085718 5.391165 5.042792 1.301626 8.883307 23 C 9.206904 7.264975 7.183359 2.308989 7.756600 24 C 9.303123 7.566987 7.249957 1.377987 6.863901 25 C 10.629127 8.979888 8.578808 2.463662 5.388189 26 C 11.806600 10.037333 9.738040 3.742500 4.831004 27 C 13.042578 11.341607 10.977775 4.884567 3.507510 28 C 13.214402 11.689267 11.186672 5.079572 2.597062 29 C 12.185053 10.807189 10.204752 4.237721 3.511165 30 C 10.856236 9.431501 8.861130 2.851129 4.834342 31 C 14.576614 13.099292 12.561963 6.485291 1.158334 32 H 2.150745 2.098959 3.125224 8.557548 16.166921 33 H 2.154907 3.220979 2.124258 7.315063 14.508683 34 H 5.866267 4.170878 4.458736 4.142961 11.235332 35 H 7.342607 6.808166 6.525049 5.547104 11.007863 36 H 6.012156 4.871374 4.033287 2.559278 9.730739 37 H 10.070655 8.045650 8.076685 3.352223 7.713354 38 H 11.845619 9.946176 9.778165 4.092837 5.634165 39 H 13.952691 12.178821 11.877953 5.847566 3.487690 40 H 12.504718 11.285632 10.587363 4.872983 3.494107 41 H 10.080420 8.808110 8.141523 2.483218 5.651839 42 H 3.929092 3.304355 2.069680 4.940659 12.148702 43 H 4.160586 2.809055 2.091214 5.117778 12.467159 11 12 13 14 15 11 C 0.000000 12 C 2.087694 0.000000 13 C 3.482977 2.534778 0.000000 14 C 4.056306 3.619019 1.515833 0.000000 15 C 4.603957 4.104908 2.679706 1.563263 0.000000 16 C 4.984009 5.028759 3.884091 2.588407 1.479988 17 C 5.658238 5.696122 4.968039 3.819566 2.450143 18 C 6.205936 5.814947 5.285814 4.367334 2.817528 19 C 5.666328 4.878875 4.477050 3.874012 2.428972 20 C 4.747795 3.827888 3.145671 2.664545 1.468154 21 C 5.464871 4.782803 2.599487 1.470513 1.580828 22 C 6.609586 6.170530 3.880202 2.616523 2.687103 23 C 8.520912 8.407248 6.080176 4.788749 4.896636 24 C 8.800269 8.371351 6.031172 4.830009 4.744613 25 C 10.198799 9.641762 7.313016 6.187297 5.986320 26 C 11.283921 10.860294 8.483525 7.326975 7.208045 27 C 12.577191 12.055852 9.694523 8.582462 8.387209 28 C 12.883507 12.162687 9.881929 8.852505 8.526832 29 C 11.956779 11.098728 8.908089 7.946774 7.533758 30 C 10.590900 9.791865 7.575898 6.573973 6.199753 31 C 14.283169 13.503848 11.248081 10.252598 9.888551 32 H 1.079870 3.132230 4.464274 4.868135 5.358643 33 H 3.148117 1.080463 2.862104 4.062528 4.427204 34 H 5.099574 5.473782 4.167602 2.771344 2.224803 35 H 7.262483 6.860932 6.320598 5.362875 3.802463 36 H 5.934782 4.874710 2.770277 2.185998 2.204909 37 H 9.298539 9.332417 7.022017 5.728186 5.870162 38 H 11.211383 10.969669 8.571242 7.373077 7.379463 39 H 13.429262 12.992931 10.604199 9.472921 9.326457 40 H 12.385125 11.382991 9.303098 8.433943 7.931963 41 H 9.915728 8.986067 6.876128 5.957004 5.490642 42 H 4.139945 2.658497 1.087002 2.178968 2.912530 43 H 3.915147 3.170049 1.093005 2.113627 3.550218 16 17 18 19 20 16 C 0.000000 17 C 1.346055 0.000000 18 C 2.416582 1.450345 0.000000 19 C 2.765741 2.370708 1.347695 0.000000 20 C 2.435944 2.722728 2.353995 1.335812 0.000000 21 C 2.643835 3.741141 4.069138 3.642043 2.647419 22 C 3.120952 4.174954 4.691144 4.612691 3.883763 23 C 4.775800 5.652083 6.384245 6.667292 6.156849 24 C 4.872121 5.634332 6.062426 6.220397 5.785983 25 C 6.126938 6.716612 6.958584 7.138098 6.853862 26 C 7.208836 7.792191 8.147793 8.433622 8.163191 27 C 8.413004 8.892210 9.116895 9.403850 9.227931 28 C 8.676105 9.050119 9.050581 9.251239 9.168620 29 C 7.812719 8.153950 8.006512 8.096788 8.034814 30 C 6.502593 6.943775 6.891541 6.955927 6.793501 31 C 10.039113 10.339852 10.257526 10.463703 10.452129 32 H 5.490563 6.080338 6.754128 6.375958 5.573244 33 H 5.528217 6.118720 5.995343 4.885538 3.880627 34 H 1.082887 2.109516 3.400094 3.848302 3.427237 35 H 3.303846 2.186187 1.087202 2.162247 3.329893 36 H 3.475050 4.382167 4.370495 3.690157 2.711581 37 H 5.599181 6.421795 7.242405 7.630839 7.163037 38 H 7.267742 7.929098 8.465698 8.813739 8.475166 39 H 9.278964 9.762342 10.059109 10.402553 10.224333 40 H 8.297109 8.544163 8.215678 8.227470 8.249558 41 H 5.941022 6.349374 6.145761 6.079460 5.926652 42 H 4.312698 5.245501 5.268180 4.254997 2.953448 43 H 4.665188 5.854371 6.276127 5.520614 4.189382 21 22 23 24 25 21 C 0.000000 22 C 1.478898 0.000000 23 C 3.892803 2.425540 0.000000 24 C 3.613814 2.217655 1.367913 0.000000 25 C 4.868421 3.591167 2.536580 1.475910 0.000000 26 C 6.098058 4.721162 3.012532 2.505431 1.401880 27 C 7.287244 5.976667 4.396259 3.778158 2.422870 28 C 7.457686 6.311641 5.198953 4.266926 2.791155 29 C 6.502017 5.529588 4.951100 3.767765 2.422983 30 C 5.138525 4.142705 3.771558 2.488337 1.400475 31 C 8.840463 7.733612 6.612868 5.705626 4.229896 32 H 6.285707 7.320791 9.065994 9.464818 10.892393 33 H 4.992104 6.444226 8.781868 8.584215 9.758763 34 H 2.972632 3.094718 4.330728 4.726710 6.068289 35 H 4.893017 5.324699 6.777047 6.371841 7.086597 36 H 1.085236 2.129846 4.483082 3.904768 4.941474 37 H 4.934748 3.483866 1.079782 2.212939 2.940613 38 H 6.287973 4.834681 2.710102 2.731230 2.162946 39 H 8.228797 6.867919 5.055121 4.652125 3.406236 40 H 6.967050 6.169319 5.894244 4.637421 3.406636 41 H 4.489438 3.751412 4.043536 2.682022 2.147630 42 H 2.756190 4.144022 6.473952 6.195160 7.344447 43 H 3.090258 4.112277 6.081599 6.128845 7.411165 26 27 28 29 30 26 C 0.000000 27 C 1.386477 0.000000 28 C 2.407588 1.400664 0.000000 29 C 2.792944 2.430742 1.399548 0.000000 30 C 2.417025 2.792365 2.407208 1.387517 0.000000 31 C 3.722736 2.456553 1.438749 2.454843 3.722190 32 H 11.917698 13.237173 13.613188 12.737956 11.362884 33 H 11.033465 12.160304 12.150650 11.015520 9.763456 34 H 7.003541 8.277764 8.713066 7.993900 6.667624 35 H 8.226605 9.080360 8.931145 7.902290 6.914041 36 H 6.257432 7.327574 7.316896 6.238321 4.944075 37 H 2.899700 4.232004 5.268654 5.303593 4.308463 38 H 1.084243 2.133834 3.385938 3.877138 3.404588 39 H 2.148568 1.083602 2.158538 3.411595 3.875953 40 H 3.876761 3.411772 2.157383 1.083838 2.150312 41 H 3.395471 3.875226 3.392148 2.146220 1.082915 42 H 8.596401 9.718644 9.754559 8.680922 7.408284 43 H 8.491214 9.715796 9.984316 9.094343 7.774380 31 32 33 34 35 31 C 0.000000 32 H 15.025428 0.000000 33 H 13.444090 4.165187 0.000000 34 H 10.105873 5.476030 6.107626 0.000000 35 H 10.051159 7.774528 6.986075 4.184566 0.000000 36 H 8.639265 6.853581 4.846639 3.976485 5.125684 37 H 6.610194 9.766588 9.760590 5.026504 7.577734 38 H 4.588185 11.774374 11.238655 6.902951 8.608256 39 H 2.677516 14.050949 13.135138 9.062658 10.006693 40 H 2.674718 13.208549 11.204926 8.599156 8.042549 41 H 4.598177 10.733505 8.889370 6.258597 6.202484 42 H 11.067658 5.188243 2.551908 4.800445 6.246760 43 H 11.352015 4.824553 3.507317 4.754765 7.296827 36 37 38 39 40 36 H 0.000000 37 H 5.556125 0.000000 38 H 6.600708 2.236446 0.000000 39 H 8.323526 4.680523 2.459455 0.000000 40 H 6.566232 6.325102 4.960939 4.305326 0.000000 41 H 4.150877 4.786675 4.297106 4.958825 2.480220 42 H 2.498710 7.479623 8.814224 10.679977 8.958509 43 H 3.258839 6.957675 8.504731 10.575639 9.547477 41 42 43 41 H 0.000000 42 H 6.605910 0.000000 43 H 7.165635 1.779312 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3275550 0.0636562 0.0616653 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7622712404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.029111 0.026301 -0.019342 Rot= 0.999999 -0.000547 0.000523 0.001550 Ang= -0.20 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2111 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2888 1788. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1754.22296149 A.U. after 12 cycles NFock= 12 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 0.000744355 0.000099357 -0.001353901 2 9 0.000496703 0.000387773 0.000129321 3 9 0.000850262 0.000254764 -0.000168519 4 8 -0.000507085 0.000220948 0.003235763 5 1 0.000125278 -0.001080653 -0.002897617 6 7 -0.000962480 -0.000611534 0.004005573 7 7 -0.000781356 -0.001157484 -0.001085612 8 7 0.000378591 0.001173150 0.001533137 9 7 -0.000545682 -0.000417791 -0.000021870 10 7 0.000484205 -0.000107102 -0.000757719 11 6 -0.000870932 -0.001305396 -0.001192323 12 6 0.002236304 0.002232362 -0.001119650 13 6 0.000530424 -0.000427399 -0.000492366 14 6 -0.000294923 0.002911530 -0.000171181 15 6 -0.000763447 -0.002173046 0.000824061 16 6 0.000537995 -0.000556487 0.000384366 17 6 -0.002234351 -0.001351512 -0.000265671 18 6 0.001207694 0.000771498 -0.000294276 19 6 0.000428545 -0.002309551 0.000076414 20 6 -0.000512089 0.003515911 0.000370909 21 6 -0.000276933 -0.000931775 -0.000931215 22 6 -0.000837649 0.001098186 0.000420361 23 6 -0.000175085 0.000272877 -0.000829078 24 6 0.000375380 0.000489871 0.000579178 25 6 -0.000329763 -0.000452236 -0.000278353 26 6 0.000195155 0.000962695 0.000643812 27 6 0.000109867 0.000433189 -0.001376656 28 6 0.000185170 0.000772487 0.000580060 29 6 0.000000742 -0.001570304 -0.000442606 30 6 -0.000366110 0.000262473 0.000342022 31 6 -0.000604223 -0.000462120 0.000508301 32 1 0.000147947 -0.000387860 -0.000352519 33 1 0.000040817 0.000118482 -0.000401483 34 1 0.000083040 -0.000183017 0.000444857 35 1 -0.000735361 0.000598644 0.000253952 36 1 0.000928378 -0.000519899 -0.000026744 37 1 -0.000096626 -0.000131768 0.000126464 38 1 0.000164048 -0.000172923 0.000107901 39 1 0.000002949 0.000025145 0.000417525 40 1 0.000011900 0.000143547 0.000241504 41 1 0.000364972 0.000025547 -0.000402018 42 1 -0.000205218 -0.000165073 0.000206325 43 1 0.000468594 -0.000295503 -0.000570429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004005573 RMS 0.000989703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055875 RMS 0.000697230 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 Update second derivatives using D2CorX and points 223 152 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00245 0.00359 0.00578 0.00761 Eigenvalues --- 0.01094 0.01349 0.01555 0.01611 0.01791 Eigenvalues --- 0.01826 0.01925 0.01947 0.02025 0.02064 Eigenvalues --- 0.02093 0.02124 0.02148 0.02160 0.02174 Eigenvalues --- 0.02195 0.02206 0.02235 0.02283 0.02346 Eigenvalues --- 0.02533 0.02550 0.02657 0.02788 0.02955 Eigenvalues --- 0.03161 0.03540 0.04089 0.05302 0.05698 Eigenvalues --- 0.05905 0.05954 0.06687 0.06877 0.07595 Eigenvalues --- 0.07939 0.08694 0.09211 0.10601 0.12416 Eigenvalues --- 0.13178 0.13884 0.14546 0.14745 0.15784 Eigenvalues --- 0.15969 0.15980 0.16002 0.16050 0.16126 Eigenvalues --- 0.16172 0.17430 0.18551 0.20276 0.20866 Eigenvalues --- 0.21976 0.22281 0.22637 0.23211 0.23694 Eigenvalues --- 0.24007 0.24300 0.24601 0.24867 0.24968 Eigenvalues --- 0.25975 0.26756 0.27132 0.27585 0.29018 Eigenvalues --- 0.30051 0.30925 0.31256 0.32164 0.32849 Eigenvalues --- 0.33151 0.34439 0.34554 0.34685 0.35011 Eigenvalues --- 0.35089 0.35296 0.35402 0.35444 0.35464 Eigenvalues --- 0.35531 0.35687 0.35705 0.35872 0.35952 Eigenvalues --- 0.36206 0.37847 0.40034 0.40828 0.42269 Eigenvalues --- 0.42546 0.45347 0.45886 0.45973 0.46118 Eigenvalues --- 0.47598 0.47855 0.48076 0.50274 0.50568 Eigenvalues --- 0.51509 0.51959 0.52078 0.53845 0.54195 Eigenvalues --- 0.55212 0.56519 0.58416 0.59871 0.64329 Eigenvalues --- 0.66167 0.72771 1.31585 RFO step: Lambda= 0.00000000D+00 EMin= 9.77979751D-04 Quartic linear search produced a step of -0.99996. Iteration 1 RMS(Cart)= 0.04002536 RMS(Int)= 0.00046417 Iteration 2 RMS(Cart)= 0.00081679 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 -0.00062 -0.00013 -0.00000 -0.00013 3.29523 R2 3.23747 0.00035 0.00172 0.00000 0.00172 3.23919 R3 2.53826 -0.00061 -0.00278 0.00000 -0.00278 2.53548 R4 2.54800 0.00089 0.00194 0.00000 0.00194 2.54994 R5 1.84207 0.00306 0.00597 0.00000 0.00597 1.84803 R6 2.60326 0.00089 0.00321 0.00000 0.00321 2.60647 R7 2.56141 0.00033 -0.00044 -0.00000 -0.00044 2.56097 R8 2.50186 -0.00124 -0.00339 -0.00000 -0.00339 2.49847 R9 2.54735 0.00255 0.00453 0.00000 0.00453 2.55188 R10 2.49693 -0.00074 -0.00086 0.00000 -0.00086 2.49607 R11 2.53139 0.00079 0.00281 0.00000 0.00281 2.53419 R12 2.75265 -0.00139 -0.00330 0.00000 -0.00330 2.74935 R13 2.45972 -0.00082 -0.00227 -0.00000 -0.00227 2.45744 R14 2.60402 -0.00086 -0.00028 -0.00000 -0.00028 2.60374 R15 2.18893 -0.00084 -0.00062 -0.00000 -0.00062 2.18832 R16 2.04066 0.00043 0.00089 0.00000 0.00089 2.04155 R17 2.04178 0.00001 -0.00018 -0.00000 -0.00018 2.04160 R18 2.86451 0.00059 0.00120 0.00000 0.00120 2.86571 R19 2.05414 -0.00017 0.00011 -0.00000 0.00011 2.05424 R20 2.06548 0.00027 0.00064 0.00000 0.00064 2.06612 R21 2.95414 0.00053 -0.00562 0.00000 -0.00561 2.94853 R22 2.77887 -0.00126 -0.00093 -0.00000 -0.00094 2.77793 R23 2.79677 0.00047 0.00350 -0.00000 0.00349 2.80027 R24 2.77441 0.00174 0.00747 -0.00000 0.00747 2.78188 R25 2.98733 -0.00186 -0.00715 0.00000 -0.00715 2.98019 R26 2.54367 0.00073 0.00095 0.00000 0.00095 2.54462 R27 2.04636 0.00021 0.00018 -0.00000 0.00018 2.04654 R28 2.74076 0.00104 0.00560 -0.00000 0.00559 2.74635 R29 2.54677 0.00008 -0.00372 0.00000 -0.00372 2.54306 R30 2.05451 0.00098 0.00255 0.00000 0.00255 2.05706 R31 2.52432 -0.00137 -0.00642 0.00000 -0.00641 2.51791 R32 2.79471 -0.00150 -0.00209 -0.00000 -0.00209 2.79262 R33 2.05080 0.00014 0.00049 0.00000 0.00049 2.05129 R34 2.58498 0.00057 0.00051 0.00000 0.00051 2.58550 R35 2.04049 0.00020 0.00064 -0.00000 0.00064 2.04113 R36 2.78907 -0.00047 -0.00136 0.00000 -0.00136 2.78770 R37 2.64917 -0.00041 -0.00096 -0.00000 -0.00096 2.64821 R38 2.64651 -0.00026 0.00049 0.00000 0.00049 2.64700 R39 2.62006 -0.00064 -0.00157 -0.00000 -0.00157 2.61850 R40 2.04892 0.00012 0.00050 -0.00000 0.00050 2.04942 R41 2.64687 -0.00060 -0.00086 0.00000 -0.00086 2.64601 R42 2.04771 0.00027 0.00088 0.00000 0.00088 2.04859 R43 2.64476 -0.00059 -0.00103 -0.00000 -0.00103 2.64374 R44 2.71884 -0.00041 -0.00142 0.00000 -0.00142 2.71742 R45 2.62203 -0.00044 -0.00125 -0.00000 -0.00125 2.62078 R46 2.04816 0.00019 0.00074 0.00000 0.00074 2.04889 R47 2.04641 0.00045 0.00090 -0.00000 0.00090 2.04731 A1 1.55527 -0.00074 -0.00169 -0.00000 -0.00169 1.55359 A2 1.86774 0.00084 0.00256 -0.00000 0.00256 1.87030 A3 1.78658 0.00305 0.00816 0.00000 0.00816 1.79475 A4 1.79388 0.00010 0.00104 -0.00000 0.00104 1.79492 A5 1.91118 0.00053 0.00091 0.00000 0.00091 1.91209 A6 2.10268 -0.00122 -0.00528 -0.00000 -0.00528 2.09740 A7 2.26907 0.00069 0.00460 -0.00000 0.00460 2.27367 A8 1.94909 -0.00019 0.00044 0.00000 0.00044 1.94953 A9 2.00334 -0.00156 -0.00464 -0.00000 -0.00464 1.99870 A10 2.15820 0.00072 0.00132 0.00000 0.00132 2.15952 A11 2.12163 0.00084 0.00333 -0.00000 0.00333 2.12497 A12 1.92974 -0.00212 -0.00544 -0.00000 -0.00544 1.92430 A13 2.21731 0.00063 -0.00043 -0.00000 -0.00043 2.21688 A14 2.13613 0.00149 0.00586 0.00000 0.00586 2.14199 A15 1.92390 -0.00021 0.00042 -0.00000 0.00041 1.92431 A16 1.88549 0.00051 0.00256 0.00000 0.00256 1.88806 A17 1.90907 -0.00067 -0.00502 0.00000 -0.00502 1.90405 A18 1.96595 -0.00022 -0.00305 0.00000 -0.00305 1.96290 A19 1.86946 0.00057 0.00393 -0.00000 0.00393 1.87339 A20 1.90959 -0.00001 0.00098 0.00000 0.00098 1.91057 A21 1.98009 -0.00017 -0.00067 -0.00000 -0.00067 1.97942 A22 2.00384 -0.00141 0.00239 -0.00000 0.00238 2.00622 A23 2.00449 -0.00079 -0.00265 -0.00000 -0.00265 2.00184 A24 2.11145 0.00201 0.00609 0.00000 0.00609 2.11754 A25 2.11213 0.00081 -0.00395 0.00000 -0.00394 2.10819 A26 2.03356 -0.00050 -0.00115 -0.00000 -0.00115 2.03240 A27 2.14689 0.00034 0.00038 -0.00000 0.00038 2.14727 A28 1.94487 0.00052 0.00223 0.00000 0.00223 1.94711 A29 2.08477 -0.00090 -0.00815 0.00000 -0.00814 2.07662 A30 2.10273 0.00031 0.00377 -0.00000 0.00377 2.10650 A31 2.09696 0.00023 0.00325 0.00000 0.00325 2.10021 A32 2.08867 -0.00038 -0.00335 0.00000 -0.00335 2.08532 A33 2.09754 0.00015 0.00002 -0.00000 0.00002 2.09756 A34 2.10582 0.00074 0.00402 -0.00000 0.00402 2.10984 A35 2.07343 0.00019 0.00088 0.00000 0.00088 2.07431 A36 2.08621 -0.00092 -0.00469 0.00000 -0.00469 2.08152 A37 2.02082 0.00019 -0.00438 0.00000 -0.00437 2.01645 A38 2.06429 -0.00007 0.00138 -0.00000 0.00138 2.06568 A39 2.18008 -0.00015 0.00124 -0.00000 0.00124 2.18132 A40 2.14002 0.00135 0.01503 -0.00000 0.01502 2.15504 A41 2.06011 0.00059 0.00088 -0.00000 0.00088 2.06099 A42 2.12243 0.00054 0.00726 -0.00000 0.00726 2.12970 A43 2.09406 -0.00115 -0.01031 0.00000 -0.01031 2.08375 A44 2.18219 -0.00082 0.00161 0.00000 0.00161 2.18381 A45 2.03832 0.00001 -0.00603 -0.00000 -0.00603 2.03229 A46 2.14364 -0.00246 -0.01455 -0.00000 -0.01455 2.12908 A47 1.92338 0.00130 0.01198 -0.00000 0.01198 1.93536 A48 1.94435 0.00088 0.00478 0.00000 0.00478 1.94913 A49 1.99127 0.00101 0.00162 0.00000 0.00162 1.99289 A50 2.19850 -0.00208 -0.00607 -0.00000 -0.00607 2.19243 A51 2.09327 0.00107 0.00453 -0.00000 0.00453 2.09780 A52 1.93129 0.00016 0.00085 0.00000 0.00085 1.93214 A53 2.09995 -0.00004 0.00047 -0.00000 0.00047 2.10041 A54 2.25187 -0.00012 -0.00125 0.00000 -0.00125 2.25063 A55 1.99783 -0.00024 -0.00127 -0.00000 -0.00127 1.99656 A56 2.08271 -0.00112 -0.00425 -0.00000 -0.00425 2.07846 A57 2.20260 0.00136 0.00555 0.00000 0.00555 2.20815 A58 2.11250 0.00114 0.00402 0.00000 0.00402 2.11653 A59 2.09027 -0.00094 -0.00282 -0.00000 -0.00282 2.08744 A60 2.08037 -0.00020 -0.00116 -0.00000 -0.00116 2.07921 A61 2.10603 0.00007 0.00055 0.00000 0.00055 2.10659 A62 2.10106 0.00002 -0.00003 0.00000 -0.00003 2.10102 A63 2.07608 -0.00009 -0.00052 -0.00000 -0.00052 2.07556 A64 2.08559 0.00031 0.00155 0.00000 0.00155 2.08714 A65 2.10111 0.00013 0.00126 0.00000 0.00126 2.10237 A66 2.09648 -0.00044 -0.00281 -0.00000 -0.00281 2.09366 A67 2.10255 -0.00044 -0.00262 -0.00000 -0.00262 2.09993 A68 2.09084 -0.00010 0.00008 0.00000 0.00008 2.09092 A69 2.08979 0.00053 0.00254 0.00000 0.00254 2.09233 A70 2.08515 0.00042 0.00227 0.00000 0.00227 2.08741 A71 2.09591 -0.00041 -0.00271 -0.00000 -0.00271 2.09320 A72 2.10212 -0.00001 0.00045 0.00000 0.00045 2.10257 A73 2.10666 -0.00017 -0.00058 0.00000 -0.00058 2.10608 A74 2.07987 -0.00017 -0.00165 -0.00000 -0.00165 2.07822 A75 2.09662 0.00033 0.00227 -0.00000 0.00227 2.09889 A76 3.13479 0.00064 0.00685 0.00000 0.00685 3.14164 A77 3.13634 0.00031 0.00527 0.00000 0.00527 3.14161 D1 0.00593 0.00009 0.00281 0.00000 0.00281 0.00874 D2 3.12931 0.00024 0.00854 0.00000 0.00855 3.13786 D3 -0.00469 -0.00021 -0.00476 0.00000 -0.00476 -0.00945 D4 3.12471 0.00004 0.00534 0.00000 0.00534 3.13005 D5 -0.89292 -0.00053 -0.00424 -0.00001 -0.00425 -0.89717 D6 1.63690 0.00083 0.00923 -0.00001 0.00922 1.64612 D7 2.85828 -0.00061 0.00747 -0.00001 0.00745 2.86573 D8 -0.00952 0.00017 0.00272 0.00000 0.00272 -0.00680 D9 3.12655 0.00031 0.00796 -0.00000 0.00796 3.13451 D10 0.00955 -0.00018 -0.00395 0.00000 -0.00395 0.00560 D11 -3.13071 -0.00006 -0.00027 0.00000 -0.00027 -3.13097 D12 0.00086 -0.00001 -0.00212 0.00000 -0.00211 -0.00125 D13 3.12086 0.00016 0.01295 -0.00001 0.01295 3.13381 D14 0.00553 -0.00012 -0.00044 -0.00000 -0.00044 0.00508 D15 -3.13067 -0.00025 -0.00556 0.00000 -0.00556 -3.13623 D16 -0.00696 0.00013 0.00404 -0.00000 0.00404 -0.00292 D17 3.13337 0.00002 0.00054 -0.00000 0.00054 3.13391 D18 -3.12425 -0.00003 -0.01287 0.00001 -0.01286 -3.13712 D19 0.01607 -0.00014 -0.01637 0.00001 -0.01636 -0.00029 D20 -0.81510 -0.00017 -0.01415 0.00001 -0.01414 -0.82924 D21 -2.96997 -0.00010 -0.01231 0.00001 -0.01230 -2.98226 D22 1.23603 -0.00000 -0.01212 0.00001 -0.01212 1.22392 D23 2.29992 0.00003 0.00437 0.00000 0.00437 2.30429 D24 0.14505 0.00011 0.00621 0.00000 0.00621 0.15127 D25 -1.93213 0.00020 0.00639 0.00000 0.00640 -1.92574 D26 -0.00538 0.00005 -0.00002 -0.00000 -0.00003 -0.00541 D27 -3.12997 -0.00005 -0.00529 -0.00000 -0.00530 -3.13526 D28 0.00164 -0.00023 -0.00384 0.00000 -0.00383 -0.00219 D29 -3.12977 -0.00024 -0.00791 0.00000 -0.00791 -3.13768 D30 1.20739 -0.00018 -0.00067 0.00001 -0.00066 1.20672 D31 -1.28064 -0.00024 -0.01345 0.00002 -0.01343 -1.29407 D32 -2.58550 -0.00074 -0.01257 0.00001 -0.01256 -2.59806 D33 -2.96849 0.00017 0.00082 0.00001 0.00083 -2.96765 D34 0.82668 0.00011 -0.01195 0.00002 -0.01193 0.81474 D35 -0.47819 -0.00038 -0.01107 0.00001 -0.01106 -0.48925 D36 -0.86809 0.00040 0.00281 0.00001 0.00282 -0.86527 D37 2.92707 0.00034 -0.00997 0.00002 -0.00995 2.91712 D38 1.62221 -0.00015 -0.00909 0.00001 -0.00908 1.61313 D39 -0.04471 0.00035 0.00438 -0.00000 0.00438 -0.04034 D40 -2.56144 -0.00045 0.00105 0.00000 0.00105 -2.56039 D41 2.43509 0.00086 0.01631 -0.00001 0.01630 2.45139 D42 -0.08163 0.00007 0.01298 -0.00001 0.01298 -0.06865 D43 0.09655 -0.00083 -0.02248 0.00000 -0.02248 0.07407 D44 2.68931 -0.00039 -0.02048 0.00000 -0.02048 2.66883 D45 -2.38534 -0.00049 -0.01111 -0.00000 -0.01112 -2.39645 D46 0.20742 -0.00005 -0.00912 0.00000 -0.00912 0.19831 D47 -2.86517 -0.00047 -0.00682 0.00002 -0.00680 -2.87198 D48 0.28370 -0.00031 0.00086 0.00002 0.00087 0.28458 D49 -0.27866 0.00022 -0.00435 0.00001 -0.00434 -0.28300 D50 2.87021 0.00039 0.00333 0.00001 0.00334 2.87355 D51 2.30313 0.00025 -0.00637 0.00002 -0.00635 2.29677 D52 -0.83118 0.00041 0.00130 0.00002 0.00132 -0.82986 D53 0.05373 0.00011 0.01203 -0.00003 0.01200 0.06574 D54 3.07422 -0.00009 -0.00576 -0.00002 -0.00577 3.06844 D55 -2.49064 -0.00033 0.00988 -0.00002 0.00986 -2.48078 D56 0.52985 -0.00053 -0.00791 -0.00001 -0.00792 0.52193 D57 1.21729 0.00009 0.01628 -0.00003 0.01625 1.23355 D58 -2.04540 -0.00012 -0.00150 -0.00002 -0.00152 -2.04693 D59 -0.20314 -0.00035 -0.00221 -0.00001 -0.00222 -0.20536 D60 -2.54939 -0.00062 -0.00846 -0.00001 -0.00846 -2.55785 D61 2.32763 -0.00031 -0.00543 0.00000 -0.00543 2.32220 D62 -0.01862 -0.00058 -0.01167 0.00000 -0.01167 -0.03029 D63 3.12980 0.00005 0.00444 -0.00000 0.00444 3.13424 D64 -0.21537 0.00014 0.00577 -0.00000 0.00577 -0.20960 D65 -0.01911 -0.00012 -0.00331 -0.00000 -0.00331 -0.02242 D66 2.91890 -0.00003 -0.00198 -0.00000 -0.00198 2.91692 D67 -2.83458 -0.00017 0.00188 -0.00001 0.00187 -2.83272 D68 0.49961 -0.00000 0.01077 -0.00001 0.01077 0.51037 D69 0.50681 -0.00033 0.00019 -0.00000 0.00018 0.50699 D70 -2.44218 -0.00016 0.00908 -0.00001 0.00908 -2.43311 D71 -0.25948 0.00004 -0.01178 0.00000 -0.01178 -0.27126 D72 2.67507 -0.00013 -0.02139 0.00001 -0.02139 2.65369 D73 2.74801 0.00015 -0.00360 0.00001 -0.00358 2.74443 D74 -0.26805 0.00037 0.01544 0.00000 0.01544 -0.25261 D75 -0.12402 0.00007 0.00763 0.00001 0.00763 -0.11639 D76 2.99839 0.00023 0.01364 0.00001 0.01365 3.01203 D77 1.20335 -0.00056 -0.00043 0.00001 -0.00042 1.20292 D78 -1.95743 -0.00040 0.00558 0.00001 0.00559 -1.95184 D79 -2.74178 -0.00014 0.00857 0.00000 0.00858 -2.73320 D80 0.38063 0.00001 0.01458 0.00001 0.01459 0.39522 D81 0.00283 0.00029 0.00590 -0.00000 0.00590 0.00873 D82 3.13342 0.00028 0.01026 -0.00000 0.01026 -3.13950 D83 -3.12522 0.00001 -0.00532 -0.00000 -0.00532 -3.13055 D84 0.00537 0.00000 -0.00096 -0.00000 -0.00096 0.00441 D85 -3.01246 0.00009 -0.03279 -0.00004 -0.03283 -3.04529 D86 0.13918 -0.00012 -0.04161 -0.00004 -0.04165 0.09753 D87 0.14062 0.00010 -0.03735 -0.00004 -0.03739 0.10322 D88 -2.99093 -0.00012 -0.04617 -0.00004 -0.04622 -3.03715 D89 -3.12782 -0.00011 -0.00687 -0.00000 -0.00687 -3.13469 D90 0.01994 -0.00003 -0.00631 -0.00000 -0.00631 0.01363 D91 0.00378 0.00010 0.00190 -0.00000 0.00190 0.00568 D92 -3.13164 0.00018 0.00246 -0.00001 0.00246 -3.12919 D93 3.12465 0.00025 0.01130 0.00000 0.01130 3.13595 D94 -0.00791 0.00004 0.00349 0.00000 0.00349 -0.00442 D95 -0.00708 0.00003 0.00263 0.00000 0.00264 -0.00444 D96 -3.13964 -0.00018 -0.00518 0.00000 -0.00517 3.13837 D97 0.00195 -0.00016 -0.00486 0.00000 -0.00486 -0.00290 D98 3.14008 0.00007 0.00185 -0.00000 0.00185 -3.14126 D99 3.13746 -0.00024 -0.00541 0.00000 -0.00540 3.13206 D100 -0.00760 -0.00001 0.00130 0.00000 0.00130 -0.00630 D101 -0.00452 0.00008 0.00336 0.00000 0.00336 -0.00117 D102 3.13599 0.00017 0.00627 -0.00000 0.00627 -3.14092 D103 3.14053 -0.00014 -0.00332 0.00000 -0.00332 3.13720 D104 -0.00214 -0.00006 -0.00041 0.00000 -0.00040 -0.00255 D105 0.00128 0.00005 0.00110 -0.00000 0.00110 0.00238 D106 3.14030 0.00007 0.00244 -0.00000 0.00244 -3.14044 D107 -3.13923 -0.00004 -0.00182 0.00000 -0.00182 -3.14105 D108 -0.00022 -0.00001 -0.00047 0.00000 -0.00047 -0.00069 D109 0.00456 -0.00010 -0.00411 -0.00000 -0.00411 0.00046 D110 3.13704 0.00011 0.00378 -0.00000 0.00378 3.14081 D111 -3.13444 -0.00013 -0.00545 -0.00000 -0.00545 -3.13989 D112 -0.00197 0.00008 0.00243 -0.00000 0.00243 0.00046 Item Value Threshold Converged? Maximum Force 0.003056 0.000002 NO RMS Force 0.000697 0.000001 NO Maximum Displacement 0.195469 0.000006 NO RMS Displacement 0.040073 0.000004 NO Predicted change in Energy=-8.028808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636886 5.304893 7.292626 2 9 0 -1.112313 7.928913 3.839590 3 9 0 3.889904 9.619471 3.879544 4 8 0 3.111912 5.625452 4.902904 5 1 0 3.255984 5.387751 3.965299 6 7 0 5.261644 7.451530 0.951919 7 7 0 4.353227 6.048891 2.459975 8 7 0 4.952815 7.085681 3.083774 9 7 0 2.052645 7.543062 8.479021 10 7 0 -0.385698 9.409307 15.450022 11 6 0 4.561668 6.314325 1.182958 12 6 0 5.485904 7.911107 2.171155 13 6 0 4.938236 7.172785 4.535985 14 6 0 3.537414 6.927708 5.062593 15 6 0 2.418960 8.006989 4.925733 16 6 0 1.062361 7.512962 4.591944 17 6 0 0.117061 8.365554 4.152957 18 6 0 0.347513 9.796684 4.257152 19 6 0 1.635686 10.182251 4.203011 20 6 0 2.660491 9.346051 4.363886 21 6 0 3.072420 7.578965 6.295719 22 6 0 2.291756 6.919475 7.363196 23 6 0 1.000758 5.525865 8.868908 24 6 0 1.320355 6.766161 9.350005 25 6 0 0.952477 7.318227 10.667606 26 6 0 0.308931 6.531150 11.632075 27 6 0 -0.038585 7.064137 12.863001 28 6 0 0.260180 8.402500 13.146024 29 6 0 0.906695 9.198283 12.194204 30 6 0 1.248513 8.654632 10.964987 31 6 0 -0.097606 8.960175 14.422275 32 1 0 4.195771 5.665630 0.400363 33 1 0 6.012018 8.816009 2.438641 34 1 0 0.832095 6.462156 4.717003 35 1 0 -0.482308 10.433335 4.558838 36 1 0 3.700055 8.372165 6.689691 37 1 0 0.433096 4.738995 9.343520 38 1 0 0.080442 5.490889 11.427607 39 1 0 -0.536048 6.451630 13.606349 40 1 0 1.135995 10.233572 12.420364 41 1 0 1.748756 9.261430 10.219810 42 1 0 5.324488 8.148082 4.821114 43 1 0 5.582447 6.391168 4.947650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134884 0.000000 3 F 5.944813 5.280318 0.000000 4 O 2.826522 4.927539 4.195799 0.000000 5 H 3.701276 5.055227 4.279798 0.977938 0.000000 6 N 7.612587 7.013834 3.892638 4.854502 4.166811 7 N 5.593438 5.942217 3.870257 2.772736 1.976625 8 N 5.646329 6.169933 2.860616 2.971604 2.557204 9 N 2.567058 5.629402 5.370492 4.193791 5.144616 10 N 9.353083 11.726963 12.336972 11.738505 12.701717 11 C 6.848455 6.469826 4.318198 4.051461 3.210105 12 C 6.916412 6.805914 2.895569 4.280480 3.815602 13 C 4.689029 6.137250 2.741567 2.421637 2.518333 14 C 3.349415 4.911019 2.961325 1.379283 1.911733 15 C 3.676295 3.695361 2.420390 2.480407 2.912636 16 C 3.535439 2.338431 3.597207 2.803578 3.117882 17 C 4.640586 1.341720 3.985149 4.127919 4.330747 18 C 5.572502 2.407077 3.566865 5.045599 5.289903 19 C 5.773590 3.572269 2.345816 4.840817 5.066469 20 C 5.094727 4.064138 1.349371 3.786446 4.022638 21 C 2.868098 4.864877 3.266473 2.399522 3.204055 22 C 1.743763 5.002245 4.688271 2.898307 3.849885 23 C 1.714104 5.961020 7.070964 4.494004 5.399120 24 C 2.543286 6.134700 6.683555 4.928245 5.885723 25 C 3.989037 7.159476 7.746094 6.384389 7.345324 26 C 4.700850 8.043414 9.080905 7.345660 8.292884 27 C 6.077106 9.128126 10.132387 8.680932 9.635017 28 C 6.764078 9.419009 10.026144 9.153873 10.116781 29 C 6.302154 8.688342 8.843671 8.413748 9.367721 30 C 4.985762 7.541317 7.623081 7.028302 7.981108 31 C 8.197649 10.681122 11.290885 10.584885 11.548035 32 H 7.360795 6.717625 5.275521 4.631333 3.697186 33 H 7.418280 7.314758 2.687958 4.966172 4.656110 34 H 2.936117 2.588813 4.474390 2.435610 2.755838 35 H 6.185912 2.680738 4.498895 6.012698 6.307538 36 H 3.745444 5.610564 3.080380 3.329106 4.065247 37 H 2.444487 6.546535 8.100839 5.261267 6.108587 38 H 4.422124 8.058824 9.409062 7.195809 8.110533 39 H 6.774935 9.894647 11.146075 9.473126 10.414470 40 H 7.129969 9.164934 8.994817 9.036105 9.973186 41 H 4.922916 7.118183 6.701618 6.583921 7.509729 42 H 5.271670 6.514893 2.260436 3.356464 3.553950 43 H 4.716604 6.957892 3.798354 2.586864 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183111 6.614691 6.142383 0.000000 10 N 15.681847 14.229937 13.668323 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812651 15.414423 12 C 1.322135 2.198687 1.341038 7.191098 14.596185 13 C 3.609407 2.432116 1.454894 4.900129 12.347570 14 C 4.488318 2.865569 2.438041 3.775603 11.377513 15 C 4.917376 3.695334 3.265278 3.602120 10.981496 16 C 5.557656 4.185522 4.194375 4.011351 11.117142 17 C 6.127709 5.116465 5.115247 4.810178 11.356314 18 C 6.369694 5.772481 5.471303 5.080401 11.223546 19 C 5.583369 5.244794 4.673840 5.042166 11.453326 20 C 4.690066 4.166712 3.464492 4.533716 11.497203 21 C 5.776256 4.323716 3.754438 2.409987 9.955400 22 C 7.085745 5.389726 5.042054 1.300423 8.874952 23 C 9.194675 7.251691 7.177713 2.308151 7.766237 24 C 9.302222 7.562096 7.250001 1.377838 6.863457 25 C 10.629264 8.974492 8.577370 2.459842 5.388398 26 C 11.808564 10.035752 9.744056 3.742493 4.831461 27 C 13.042867 11.337622 10.979427 4.880768 3.508986 28 C 13.214203 11.682643 11.180506 5.072719 2.596002 29 C 12.182188 10.795947 10.189903 4.225583 3.509296 30 C 10.854225 9.421484 8.848558 2.839409 4.832775 31 C 14.575598 13.091299 12.553170 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566356 16.170875 33 H 2.152953 3.226296 2.128883 7.333704 14.511333 34 H 5.897085 4.202776 4.476221 4.100108 11.196714 35 H 7.409050 6.856455 6.551578 5.490675 10.939646 36 H 6.017321 4.869777 4.028285 2.569645 9.721751 37 H 10.054436 8.029099 8.069648 3.351580 7.731209 38 H 11.850275 9.949195 9.793005 4.098190 5.634812 39 H 13.955200 12.178212 11.885042 5.846541 3.488493 40 H 12.501438 11.272598 10.566420 4.859349 3.489096 41 H 10.075213 8.793106 8.119291 2.464850 5.650918 42 H 3.931895 3.305288 2.070069 4.944825 12.131389 43 H 4.146462 2.795829 2.086341 5.124152 12.451013 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059175 3.622720 1.516470 0.000000 15 C 4.632998 4.123474 2.682265 1.560294 0.000000 16 C 5.030215 5.058307 3.891177 2.586488 1.481837 17 C 5.725641 5.740953 4.981279 3.820164 2.454485 18 C 6.271889 5.857461 5.295029 4.365229 2.817961 19 C 5.713400 4.910267 4.480468 3.866199 2.422315 20 C 4.787915 3.853581 3.152907 2.665627 1.472106 21 C 5.473344 4.790328 2.596712 1.470018 1.577046 22 C 6.611659 6.176018 3.880868 2.616200 2.672095 23 C 8.507383 8.406296 6.081965 4.784122 4.869898 24 C 8.798348 8.378460 6.035660 4.829425 4.724486 25 C 10.197677 9.648478 7.314656 6.184704 5.966076 26 C 11.283476 10.872641 8.496861 7.330652 7.183686 27 C 12.575689 12.064531 9.701533 8.582118 8.362340 28 C 12.883253 12.165418 9.875686 8.846306 8.508228 29 C 11.955065 11.094480 8.888436 7.933226 7.519096 30 C 10.589718 9.789780 7.559232 6.561981 6.185627 31 C 14.282467 13.504298 11.238024 10.244410 9.870460 32 H 1.080343 3.137247 4.463871 4.874696 5.396109 33 H 3.152567 1.080367 2.872637 4.071175 4.444120 34 H 5.140140 5.498976 4.171109 2.766752 2.224459 35 H 7.335156 6.905232 6.325663 5.357365 3.799885 36 H 5.941480 4.880470 2.758632 2.181824 2.210453 37 H 9.280169 9.329307 7.023675 5.723075 5.842969 38 H 11.212148 10.989012 8.597755 7.384342 7.353489 39 H 13.429303 13.006061 10.618820 9.477104 9.300769 40 H 12.384466 11.373734 9.273018 8.416195 7.922951 41 H 9.912749 8.976107 6.844054 5.936534 5.481792 42 H 4.144965 2.665425 1.087058 2.177444 2.910832 43 H 3.901384 3.166774 1.093344 2.117368 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368357 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635819 3.734207 4.061915 3.636032 2.650331 22 C 3.089252 4.138367 4.658962 4.589434 3.875577 23 C 4.716436 5.575389 6.319409 6.622361 6.135451 24 C 4.823216 5.569137 6.005635 6.185519 5.771757 25 C 6.079774 6.650975 6.899467 7.103547 6.838587 26 C 7.148080 7.703185 8.065649 8.383424 8.141258 27 C 8.356070 8.808109 9.037507 9.355279 9.204733 28 C 8.637537 8.994282 8.997968 9.221551 9.153018 29 C 7.788382 8.122723 7.979196 8.084478 8.025679 30 C 6.477171 6.911405 6.863756 6.943187 6.785742 31 C 10.003767 10.288759 10.209192 10.437007 10.436819 32 H 5.549797 6.165017 6.837362 6.435374 5.622463 33 H 5.552814 6.155673 6.029537 4.912423 3.901312 34 H 1.082984 2.110058 3.400788 3.840449 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477959 4.390093 4.380187 3.704269 2.727364 37 H 5.537900 6.339855 7.173471 7.582881 7.140239 38 H 7.195779 7.822121 8.368192 8.753425 8.450745 39 H 9.216335 9.667279 9.968829 10.346822 10.198954 40 H 8.288021 8.536846 8.212832 8.232691 8.247340 41 H 5.933056 6.346001 6.148437 6.087903 5.927080 42 H 4.315278 5.254620 5.273161 4.257600 2.956529 43 H 4.670774 5.865167 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100122 4.722894 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450744 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518153 4.955108 3.765077 2.422233 30 C 5.126965 4.131831 3.774138 2.485891 1.400732 31 C 8.831632 7.726843 6.621236 5.705456 4.230391 32 H 6.299047 7.326557 9.052287 9.464422 10.893406 33 H 5.004853 6.456657 8.791252 8.601193 9.775385 34 H 2.959504 3.056483 4.259508 4.668568 6.013071 35 H 4.878553 5.282715 6.697721 6.297066 7.005680 36 H 1.085497 2.132422 4.487384 3.914013 4.948108 37 H 4.931587 3.482929 1.080120 2.212842 2.945402 38 H 6.296688 4.842542 2.719402 2.734984 2.162687 39 H 8.230264 6.869666 5.065783 4.654205 3.406304 40 H 6.950392 6.155808 5.898612 4.635087 3.406622 41 H 4.470041 3.733610 4.042138 2.677023 2.147235 42 H 2.751393 4.143564 6.477292 6.201101 7.347422 43 H 3.086808 4.116140 6.092363 6.138956 7.417139 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916711 13.236425 13.617313 12.743326 11.368014 33 H 11.057351 12.179743 12.161524 11.017326 9.768091 34 H 6.935177 8.214485 8.668357 7.962443 6.634581 35 H 8.116883 8.972598 8.855244 7.858340 6.870100 36 H 6.270265 7.334721 7.315593 6.227761 4.936396 37 H 2.909419 4.244468 5.283010 5.313751 4.315816 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874163 3.393574 2.147391 1.083391 42 H 8.611590 9.726739 9.747619 8.659231 7.390355 43 H 8.515345 9.731478 9.979244 9.069460 7.753361 31 32 33 34 35 31 C 0.000000 32 H 15.030008 0.000000 33 H 13.451980 4.168720 0.000000 34 H 10.064629 5.530112 6.128878 0.000000 35 H 9.980260 7.868186 7.020488 4.186041 0.000000 36 H 8.634862 6.864889 4.859382 3.970494 5.126512 37 H 6.625236 9.746611 9.768509 4.953095 7.493775 38 H 4.586467 11.771431 11.271270 6.822064 8.480829 39 H 2.674091 14.050123 13.159983 8.994020 9.885055 40 H 2.674128 13.217743 11.199101 8.582406 8.028848 41 H 4.600057 10.739609 8.883715 6.241561 6.196581 42 H 11.056261 5.194190 2.568073 4.799456 6.245803 43 H 11.341575 4.809064 3.515610 4.756478 7.298736 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622024 2.243463 0.000000 39 H 8.335058 4.695111 2.459674 0.000000 40 H 6.548271 6.336513 4.959113 4.301787 0.000000 41 H 4.130388 4.790747 4.296397 4.958220 2.482533 42 H 2.486076 7.483298 8.843442 10.695990 8.924200 43 H 3.240749 6.969158 8.548240 10.602485 9.506653 41 42 43 41 H 0.000000 42 H 6.570489 0.000000 43 H 7.122588 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276227 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2486260282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000010 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.029439 -0.026347 0.019445 Rot= 0.999998 0.000550 -0.000524 -0.001559 Ang= 0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2461 1698. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3220 1100. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000069 -0.000000186 -0.000001042 2 9 0.000000030 0.000001577 0.000000032 3 9 -0.000000011 0.000001225 0.000000939 4 8 0.000000029 0.000000997 -0.000000822 5 1 0.000000014 0.000001302 -0.000001024 6 7 0.000000197 0.000002643 0.000000016 7 7 0.000000142 0.000001964 -0.000000675 8 7 -0.000000060 0.000001698 -0.000000066 9 7 -0.000000104 -0.000000774 -0.000000198 10 7 -0.000000158 -0.000003872 0.000000711 11 6 0.000000103 0.000002475 -0.000000447 12 6 0.000000151 0.000002071 0.000000226 13 6 0.000000046 0.000000972 -0.000000058 14 6 -0.000000088 0.000000695 -0.000000388 15 6 0.000000139 0.000000980 0.000000154 16 6 0.000000085 0.000001103 -0.000000110 17 6 0.000000148 0.000001111 0.000000393 18 6 0.000000128 0.000001431 0.000000879 19 6 0.000000146 0.000001415 0.000001083 20 6 0.000000447 0.000001086 0.000001012 21 6 -0.000000003 0.000000301 -0.000000007 22 6 -0.000000023 -0.000000073 -0.000000178 23 6 -0.000000127 -0.000000943 -0.000001073 24 6 -0.000000086 -0.000000995 -0.000000370 25 6 -0.000000162 -0.000001682 -0.000000191 26 6 -0.000000240 -0.000002060 -0.000000529 27 6 -0.000000236 -0.000002752 -0.000000377 28 6 -0.000000119 -0.000002844 0.000000237 29 6 -0.000000049 -0.000002382 0.000000633 30 6 -0.000000021 -0.000001868 0.000000482 31 6 -0.000000241 -0.000003275 0.000000795 32 1 0.000000158 0.000002899 -0.000000852 33 1 0.000000167 0.000001953 0.000000668 34 1 0.000000028 0.000001110 -0.000000597 35 1 0.000000147 0.000001186 0.000001347 36 1 0.000000077 -0.000000036 0.000000427 37 1 -0.000000175 -0.000001056 -0.000001282 38 1 -0.000000220 -0.000002015 -0.000001038 39 1 -0.000000251 -0.000002977 -0.000000588 40 1 -0.000000035 -0.000002495 0.000001223 41 1 0.000000001 -0.000001533 0.000000759 42 1 0.000000053 0.000000841 0.000000349 43 1 0.000000042 0.000000782 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003872 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000055 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 223 224 DE= -2.47D-04 DEPred=-8.03D-07 R= 3.07D+02 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4090D-02 3.7596D-01 Trust test= 3.07D+02 RLast= 1.25D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00098 0.00245 0.00359 0.00578 0.00761 Eigenvalues --- 0.01094 0.01351 0.01556 0.01613 0.01793 Eigenvalues --- 0.01826 0.01926 0.01952 0.02028 0.02067 Eigenvalues --- 0.02093 0.02127 0.02148 0.02161 0.02174 Eigenvalues --- 0.02196 0.02206 0.02235 0.02285 0.02350 Eigenvalues --- 0.02537 0.02551 0.02660 0.02787 0.02961 Eigenvalues --- 0.03161 0.03542 0.04087 0.05302 0.05700 Eigenvalues --- 0.05905 0.05954 0.06685 0.06877 0.07595 Eigenvalues --- 0.07943 0.08693 0.09218 0.10616 0.12423 Eigenvalues --- 0.13184 0.13876 0.14540 0.14742 0.15779 Eigenvalues --- 0.15969 0.15975 0.16002 0.16049 0.16121 Eigenvalues --- 0.16168 0.17445 0.18594 0.20292 0.20826 Eigenvalues --- 0.21977 0.22280 0.22638 0.23212 0.23687 Eigenvalues --- 0.23993 0.24295 0.24601 0.24868 0.24964 Eigenvalues --- 0.25975 0.26756 0.27125 0.27585 0.29017 Eigenvalues --- 0.30052 0.30932 0.31251 0.32170 0.32846 Eigenvalues --- 0.33151 0.34439 0.34564 0.34686 0.35011 Eigenvalues --- 0.35089 0.35296 0.35403 0.35444 0.35465 Eigenvalues --- 0.35531 0.35688 0.35705 0.35873 0.35952 Eigenvalues --- 0.36206 0.37851 0.40035 0.40830 0.42273 Eigenvalues --- 0.42535 0.45349 0.45887 0.45974 0.46121 Eigenvalues --- 0.47598 0.47859 0.48076 0.50272 0.50572 Eigenvalues --- 0.51508 0.51960 0.52073 0.53847 0.54195 Eigenvalues --- 0.55222 0.56521 0.58422 0.59895 0.64329 Eigenvalues --- 0.66167 0.72773 1.31585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 RFO step: Lambda=-6.84631615D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.00119 -0.00119 Iteration 1 RMS(Cart)= 0.00008133 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29523 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00001 -0.00001 0.00000 1.84804 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00001 -0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 0.00000 2.53420 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 -0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94853 -0.00000 -0.00001 0.00001 -0.00000 2.94853 R22 2.77793 -0.00000 -0.00000 0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00001 -0.00001 -0.00000 2.78188 R25 2.98019 -0.00000 -0.00001 0.00001 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 -0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00001 -0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 -0.00000 2.54306 R30 2.05706 0.00000 0.00000 -0.00000 0.00000 2.05706 R31 2.51791 0.00000 -0.00001 0.00001 -0.00000 2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 0.00000 2.64700 R39 2.61850 -0.00000 -0.00000 0.00000 -0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64374 0.00000 -0.00000 0.00000 -0.00000 2.64373 R44 2.71742 0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00001 -0.00001 0.00000 1.79475 A4 1.79492 0.00000 0.00000 -0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 0.00000 1.91209 A6 2.09740 -0.00000 -0.00001 0.00000 -0.00000 2.09740 A7 2.27367 0.00000 0.00001 -0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 -0.00000 -0.00001 0.00000 -0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 0.00000 2.15952 A11 2.12497 0.00000 0.00000 -0.00000 0.00000 2.12497 A12 1.92430 -0.00000 -0.00001 0.00001 -0.00000 1.92430 A13 2.21688 -0.00000 -0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00001 -0.00001 0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 -0.00000 0.00000 1.88806 A17 1.90405 -0.00000 -0.00001 0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 -0.00000 0.00000 -0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 0.00000 1.91057 A21 1.97942 0.00000 -0.00000 0.00000 0.00000 1.97942 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 0.00000 -0.00000 0.00000 -0.00000 2.00184 A24 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2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10102 -0.00000 -0.00000 0.00000 0.00000 2.10102 A63 2.07556 -0.00000 -0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10237 0.00000 0.00000 -0.00000 0.00000 2.10238 A66 2.09366 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A68 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 -0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 -0.00000 0.00000 2.08741 A71 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A74 2.07822 -0.00000 -0.00000 0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 -0.00000 0.00000 2.09889 A76 3.14164 -0.00000 0.00001 -0.00001 0.00000 3.14164 A77 3.14161 0.00000 0.00001 -0.00001 -0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00875 D2 3.13786 0.00000 0.00001 0.00000 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-0.82924 D21 -2.98226 -0.00000 -0.00001 0.00001 -0.00000 -2.98227 D22 1.22392 -0.00000 -0.00001 0.00001 -0.00000 1.22391 D23 2.30429 -0.00000 0.00001 -0.00002 -0.00001 2.30428 D24 0.15127 -0.00000 0.00001 -0.00002 -0.00001 0.15126 D25 -1.92574 0.00000 0.00001 -0.00002 -0.00001 -1.92575 D26 -0.00541 -0.00000 -0.00000 -0.00001 -0.00001 -0.00541 D27 -3.13526 -0.00000 -0.00001 -0.00001 -0.00001 -3.13528 D28 -0.00219 -0.00000 -0.00000 0.00001 0.00000 -0.00219 D29 -3.13768 -0.00000 -0.00001 0.00001 0.00001 -3.13768 D30 1.20672 -0.00000 -0.00000 -0.00000 -0.00000 1.20672 D31 -1.29407 -0.00000 -0.00002 0.00002 0.00000 -1.29407 D32 -2.59806 -0.00000 -0.00001 0.00001 -0.00000 -2.59806 D33 -2.96765 -0.00000 0.00000 -0.00000 -0.00000 -2.96765 D34 0.81474 -0.00000 -0.00001 0.00002 0.00000 0.81474 D35 -0.48925 -0.00000 -0.00001 0.00001 -0.00000 -0.48925 D36 -0.86527 -0.00000 0.00000 -0.00000 -0.00000 -0.86527 D37 2.91712 -0.00000 -0.00001 0.00001 0.00000 2.91712 D38 1.61313 -0.00000 -0.00001 0.00001 0.00000 1.61313 D39 -0.04034 0.00000 0.00001 -0.00000 0.00000 -0.04033 D40 -2.56039 -0.00000 0.00000 -0.00001 -0.00000 -2.56039 D41 2.45139 0.00000 0.00002 -0.00002 0.00000 2.45140 D42 -0.06865 0.00000 0.00002 -0.00002 -0.00001 -0.06866 D43 0.07407 -0.00000 -0.00003 0.00002 -0.00000 0.07407 D44 2.66883 -0.00000 -0.00002 0.00002 0.00000 2.66883 D45 -2.39645 -0.00000 -0.00001 0.00001 -0.00000 -2.39646 D46 0.19831 -0.00000 -0.00001 0.00001 -0.00000 0.19831 D47 -2.87198 -0.00000 -0.00001 -0.00000 -0.00001 -2.87199 D48 0.28458 -0.00000 0.00000 -0.00001 -0.00001 0.28457 D49 -0.28300 -0.00000 -0.00001 0.00000 -0.00000 -0.28301 D50 2.87355 -0.00000 0.00000 -0.00001 -0.00000 2.87355 D51 2.29677 -0.00000 -0.00001 -0.00000 -0.00001 2.29676 D52 -0.82986 -0.00000 0.00000 -0.00001 -0.00001 -0.82987 D53 0.06574 0.00000 0.00001 -0.00000 0.00001 0.06575 D54 3.06844 0.00000 -0.00001 0.00002 0.00001 3.06846 D55 -2.48078 0.00000 0.00001 -0.00001 0.00001 -2.48078 D56 0.52193 0.00000 -0.00001 0.00002 0.00001 0.52193 D57 1.23355 0.00000 0.00002 -0.00001 0.00001 1.23356 D58 -2.04693 0.00000 -0.00000 0.00001 0.00001 -2.04692 D59 -0.20536 -0.00000 -0.00000 0.00001 0.00000 -0.20536 D60 -2.55785 -0.00000 -0.00001 0.00002 0.00001 -2.55785 D61 2.32220 -0.00000 -0.00001 0.00000 -0.00000 2.32220 D62 -0.03029 0.00000 -0.00001 0.00001 -0.00000 -0.03029 D63 3.13424 0.00000 0.00001 -0.00000 0.00000 3.13425 D64 -0.20960 0.00000 0.00001 -0.00000 0.00000 -0.20960 D65 -0.02242 0.00000 -0.00000 0.00001 0.00000 -0.02241 D66 2.91692 -0.00000 -0.00000 0.00000 0.00000 2.91692 D67 -2.83272 0.00000 0.00000 -0.00000 -0.00000 -2.83272 D68 0.51037 0.00000 0.00001 -0.00002 -0.00000 0.51037 D69 0.50699 0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43311 0.00000 0.00001 -0.00001 -0.00000 -2.43311 D71 -0.27126 -0.00000 -0.00001 0.00002 0.00000 -0.27125 D72 2.65369 -0.00000 -0.00003 0.00003 0.00001 2.65369 D73 2.74443 -0.00000 -0.00000 -0.00000 -0.00001 2.74442 D74 -0.25261 0.00000 0.00002 -0.00002 -0.00001 -0.25261 D75 -0.11639 -0.00000 0.00001 -0.00003 -0.00002 -0.11641 D76 3.01203 -0.00000 0.00002 -0.00003 -0.00001 3.01202 D77 1.20292 -0.00000 -0.00000 -0.00002 -0.00002 1.20290 D78 -1.95184 0.00000 0.00001 -0.00002 -0.00001 -1.95185 D79 -2.73320 -0.00000 0.00001 -0.00003 -0.00002 -2.73323 D80 0.39522 0.00000 0.00002 -0.00003 -0.00001 0.39520 D81 0.00873 0.00000 0.00001 -0.00001 -0.00000 0.00873 D82 -3.13950 0.00000 0.00001 -0.00001 -0.00000 -3.13950 D83 -3.13055 -0.00000 -0.00001 -0.00001 -0.00001 -3.13056 D84 0.00441 -0.00000 -0.00000 -0.00001 -0.00002 0.00439 D85 -3.04529 -0.00000 -0.00004 -0.00009 -0.00012 -3.04541 D86 0.09753 -0.00000 -0.00005 -0.00007 -0.00012 0.09741 D87 0.10322 -0.00000 -0.00004 -0.00008 -0.00012 0.10310 D88 -3.03715 -0.00000 -0.00005 -0.00006 -0.00012 -3.03726 D89 -3.13469 -0.00000 -0.00001 0.00001 0.00000 -3.13469 D90 0.01363 -0.00000 -0.00001 -0.00000 -0.00001 0.01361 D91 0.00568 0.00000 0.00000 -0.00001 -0.00000 0.00568 D92 -3.12919 0.00000 0.00000 -0.00002 -0.00002 -3.12920 D93 3.13595 0.00000 0.00001 -0.00001 0.00000 3.13595 D94 -0.00442 -0.00000 0.00000 -0.00001 -0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00001 -0.00444 D96 3.13837 -0.00000 -0.00001 0.00001 0.00000 3.13838 D97 -0.00290 -0.00000 -0.00001 0.00001 0.00000 -0.00290 D98 -3.14126 -0.00000 0.00000 -0.00001 -0.00000 -3.14126 D99 3.13206 -0.00000 -0.00001 0.00002 0.00001 3.13207 D100 -0.00630 0.00000 0.00000 0.00001 0.00001 -0.00629 D101 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00001 -0.00001 -0.00000 -3.14092 D103 3.13720 -0.00000 -0.00000 0.00001 0.00001 3.13721 D104 -0.00255 0.00000 -0.00000 0.00000 0.00000 -0.00254 D105 0.00238 0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D110 3.14081 0.00000 0.00000 -0.00001 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00001 0.00000 -0.00000 -3.13990 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-4.816203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636909 5.304896 7.292626 2 9 0 -1.112327 7.928835 3.839619 3 9 0 3.889859 9.619483 3.879519 4 8 0 3.111951 5.625455 4.902918 5 1 0 3.256025 5.387749 3.965313 6 7 0 5.261621 7.451547 0.951911 7 7 0 4.353254 6.048894 2.459984 8 7 0 4.952821 7.085706 3.083770 9 7 0 2.052664 7.543063 8.479026 10 7 0 -0.385704 9.409318 15.450014 11 6 0 4.561677 6.314324 1.182963 12 6 0 5.485879 7.911139 2.171141 13 6 0 4.938245 7.172821 4.535980 14 6 0 3.537430 6.927720 5.062595 15 6 0 2.418955 8.006978 4.925730 16 6 0 1.062362 7.512924 4.591952 17 6 0 0.117042 8.365498 4.152973 18 6 0 0.347469 9.796634 4.257165 19 6 0 1.635635 10.182224 4.203013 20 6 0 2.660457 9.346042 4.363876 21 6 0 3.072427 7.578977 6.295718 22 6 0 2.291775 6.919479 7.363199 23 6 0 1.000778 5.525865 8.868907 24 6 0 1.320371 6.766162 9.350007 25 6 0 0.952488 7.318229 10.667605 26 6 0 0.308805 6.531195 11.632020 27 6 0 -0.038713 7.064185 12.862944 28 6 0 0.260183 8.402507 13.146021 29 6 0 0.906832 9.198247 12.194255 30 6 0 1.248651 8.654594 10.965040 31 6 0 -0.097608 8.960184 14.422269 32 1 0 4.195791 5.665614 0.400375 33 1 0 6.011970 8.816059 2.438615 34 1 0 0.832118 6.462114 4.717012 35 1 0 -0.482362 10.433270 4.558855 36 1 0 3.700046 8.372191 6.689684 37 1 0 0.433125 4.738989 9.343520 38 1 0 0.080202 5.490968 11.427508 39 1 0 -0.536285 6.451712 13.606248 40 1 0 1.136233 10.233504 12.420456 41 1 0 1.748996 9.261358 10.219904 42 1 0 5.324479 8.148128 4.821100 43 1 0 5.582474 6.391220 4.947648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134843 0.000000 3 F 5.944808 5.280317 0.000000 4 O 2.826520 4.927544 4.195800 0.000000 5 H 3.701272 5.055237 4.279799 0.977938 0.000000 6 N 7.612576 7.013834 3.892630 4.854497 4.166806 7 N 5.593433 5.942234 3.870261 2.772735 1.976624 8 N 5.646328 6.169943 2.860617 2.971604 2.557204 9 N 2.567058 5.629394 5.370499 4.193788 5.144614 10 N 9.353086 11.726938 12.336975 11.738503 12.701715 11 C 6.848445 6.469837 4.318197 4.051457 3.210100 12 C 6.916407 6.805913 2.895561 4.280478 3.815600 13 C 4.689036 6.137255 2.741571 2.421638 2.518334 14 C 3.349414 4.911022 2.961328 1.379283 1.911734 15 C 3.676281 3.695362 2.420390 2.480406 2.912636 16 C 3.535411 2.338431 3.597205 2.803579 3.117885 17 C 4.640550 1.341720 3.985148 4.127922 4.330754 18 C 5.572467 2.407077 3.566865 5.045601 5.289909 19 C 5.773564 3.572269 2.345816 4.840818 5.066474 20 C 5.094712 4.064138 1.349371 3.786447 4.022641 21 C 2.868097 4.864873 3.266478 2.399521 3.204056 22 C 1.743763 5.002232 4.688274 2.898305 3.849883 23 C 1.714104 5.960974 7.070961 4.494001 5.399116 24 C 2.543287 6.134672 6.683558 4.928242 5.885720 25 C 3.989038 7.159448 7.746098 6.384386 7.345322 26 C 4.700852 8.043290 9.080899 7.345666 8.292886 27 C 6.077108 9.128015 10.132381 8.680936 9.635018 28 C 6.764081 9.418984 10.026147 9.153870 10.116779 29 C 6.302155 8.688403 8.843683 8.413739 9.367716 30 C 4.985764 7.541390 7.623096 7.028292 7.981102 31 C 8.197652 10.681096 11.290888 10.584883 11.548034 32 H 7.360782 6.717640 5.275521 4.631329 3.697182 33 H 7.418278 7.314752 2.687946 4.966170 4.656109 34 H 2.936091 2.588814 4.474389 2.435610 2.755837 35 H 6.185874 2.680737 4.498896 6.012699 6.307544 36 H 3.745447 5.610558 3.080388 3.329106 4.065249 37 H 2.444486 6.546484 8.100835 5.261262 6.108581 38 H 4.422127 8.058621 9.409052 7.195823 8.110540 39 H 6.774937 9.894481 11.146065 9.473135 10.414473 40 H 7.129971 9.165057 8.994836 9.036092 9.973179 41 H 4.922917 7.118344 6.701644 6.583903 7.509720 42 H 5.271677 6.514895 2.260441 3.356464 3.553951 43 H 4.716621 6.957899 3.798358 2.586867 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250966 0.000000 8 N 2.184953 1.350395 0.000000 9 N 8.183107 6.614690 6.142383 0.000000 10 N 15.681841 14.229935 13.668321 7.617298 0.000000 11 C 1.355205 1.320861 2.088322 7.812648 15.414418 12 C 1.322134 2.198687 1.341038 7.191096 14.596181 13 C 3.609406 2.432115 1.454894 4.900129 12.347570 14 C 4.488313 2.865570 2.438040 3.775602 11.377511 15 C 4.917366 3.695336 3.265277 3.602124 10.981494 16 C 5.557647 4.185527 4.194376 4.011352 11.117136 17 C 6.127708 5.116479 5.115254 4.810172 11.356295 18 C 6.369695 5.772497 5.471311 5.080391 11.223521 19 C 5.583371 5.244808 4.673848 5.042159 11.453306 20 C 4.690061 4.166719 3.464495 4.533718 11.497197 21 C 5.776251 4.323716 3.754438 2.409988 9.955398 22 C 7.085739 5.389724 5.042054 1.300423 8.874952 23 C 9.194665 7.251686 7.177713 2.308150 7.766241 24 C 9.302216 7.562094 7.250002 1.377838 6.863458 25 C 10.629258 8.974490 8.577371 2.459841 5.388399 26 C 11.808563 10.035757 9.744072 3.742498 4.831461 27 C 13.042864 11.337626 10.979441 4.880771 3.508986 28 C 13.214197 11.682641 11.180505 5.072718 2.596002 29 C 12.182178 10.795939 10.189887 4.225577 3.509296 30 C 10.854216 9.421476 8.848542 2.839402 4.832775 31 C 14.575592 13.091297 12.553170 6.477194 1.158007 32 H 2.151684 2.100877 3.128955 8.566353 16.170870 33 H 2.152953 3.226297 2.128883 7.333702 14.511330 34 H 5.897072 4.202776 4.476219 4.100113 11.196715 35 H 7.409052 6.856471 6.551586 5.490664 10.939614 36 H 6.017320 4.869780 4.028288 2.569643 9.721747 37 H 10.054424 8.029093 8.069646 3.351579 7.731217 38 H 11.850279 9.949208 9.793037 4.098201 5.634811 39 H 13.955200 12.178220 11.885065 5.846547 3.488493 40 H 12.501425 11.272585 10.566394 4.859341 3.489097 41 H 10.075200 8.793091 8.119259 2.464835 5.650919 42 H 3.931896 3.305288 2.070070 4.944825 12.131388 43 H 4.146463 2.795826 2.086340 5.124152 12.451015 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481600 2.537220 0.000000 14 C 4.059173 3.622717 1.516470 0.000000 15 C 4.632994 4.123466 2.682265 1.560293 0.000000 16 C 5.030214 5.058300 3.891178 2.586489 1.481837 17 C 5.725649 5.740951 4.981282 3.820166 2.454485 18 C 6.271901 5.857460 5.295031 4.365229 2.817960 19 C 5.713411 4.910266 4.480470 3.866199 2.422314 20 C 4.787918 3.853575 3.152908 2.665627 1.472106 21 C 5.473342 4.790325 2.596712 1.470018 1.577047 22 C 6.611655 6.176014 3.880870 2.616199 2.672093 23 C 8.507374 8.406292 6.081971 4.784121 4.869886 24 C 8.798342 8.378457 6.035664 4.829425 4.724483 25 C 10.197672 9.648476 7.314659 6.184704 5.966074 26 C 11.283472 10.872652 8.496892 7.330661 7.183661 27 C 12.575684 12.064539 9.701559 8.582124 8.362318 28 C 12.883249 12.165415 9.875686 8.846304 8.508226 29 C 11.955060 11.094465 8.888410 7.933216 7.519116 30 C 10.589713 9.789764 7.559204 6.561970 6.185651 31 C 14.282463 13.504295 11.238025 10.244409 9.870459 32 H 1.080344 3.137248 4.463870 4.874695 5.396107 33 H 3.152568 1.080367 2.872640 4.071173 4.444110 34 H 5.140132 5.498966 4.171109 2.766754 2.224459 35 H 7.335168 6.905232 6.325665 5.357365 3.799886 36 H 5.941481 4.880471 2.758635 2.181825 2.210454 37 H 9.280157 9.329302 7.023680 5.723073 5.842956 38 H 11.212147 10.989036 8.597812 7.384362 7.353448 39 H 13.429300 13.006077 10.618862 9.477116 9.300735 40 H 12.384461 11.373709 9.272973 8.416179 7.922986 41 H 9.912743 8.976078 6.843997 5.936514 5.481842 42 H 4.144966 2.665427 1.087058 2.177443 2.910831 43 H 3.901383 3.166777 1.093344 2.117370 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757730 2.368358 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635819 3.734203 4.061908 3.636025 2.650330 22 C 3.089246 4.138355 4.658947 4.589422 3.875573 23 C 4.716412 5.575351 6.319370 6.622332 6.135437 24 C 4.823205 5.569114 6.005609 6.185500 5.771751 25 C 6.079765 6.650953 6.899441 7.103528 6.838581 26 C 7.148020 7.703089 8.065548 8.383354 8.141225 27 C 8.356018 8.808023 9.037414 9.355213 9.204702 28 C 8.637531 8.994262 8.997942 9.221531 9.153012 29 C 7.788422 8.122774 7.979246 8.084511 8.025701 30 C 6.477218 6.911466 6.863816 6.943228 6.785769 31 C 10.003761 10.288740 10.209167 10.436988 10.436814 32 H 5.549797 6.165028 6.837377 6.435388 5.622468 33 H 5.552804 6.155665 6.029529 4.912415 3.901302 34 H 1.082984 2.110058 3.400789 3.840449 3.432866 35 H 3.303890 2.190823 1.088551 2.162304 3.331275 36 H 3.477958 4.390087 4.380178 3.704260 2.727363 37 H 5.537874 6.339814 7.173431 7.582851 7.140223 38 H 7.195678 7.821965 8.368035 8.753318 8.450693 39 H 9.216256 9.667151 9.968695 10.346727 10.198908 40 H 8.288093 8.536947 8.212937 8.232764 8.247383 41 H 5.933155 6.346139 6.148581 6.088006 5.927140 42 H 4.315278 5.254621 5.273160 4.257599 2.956529 43 H 4.670776 5.865171 6.283223 5.523019 4.196421 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865751 3.587728 2.539727 1.475189 0.000000 26 C 6.100129 4.722898 3.020646 2.507201 1.401372 27 C 7.285099 5.974890 4.404463 3.778446 2.422092 28 C 7.450743 6.306169 5.207422 4.267475 2.792398 29 C 6.488805 5.518148 4.955114 3.765077 2.422233 30 C 5.126956 4.131826 3.774143 2.485890 1.400732 31 C 8.831631 7.726843 6.621240 5.705458 4.230392 32 H 6.299045 7.326552 9.052275 9.464415 10.893400 33 H 5.004850 6.456655 8.791250 8.601193 9.775384 34 H 2.959506 3.056483 4.259488 4.668562 6.013067 35 H 4.878546 5.282699 6.697677 6.297036 7.005648 36 H 1.085497 2.132421 4.487386 3.914014 4.948108 37 H 4.931586 3.482928 1.080120 2.212843 2.945406 38 H 6.296703 4.842552 2.719396 2.734986 2.162687 39 H 8.230272 6.869672 5.065782 4.654206 3.406305 40 H 6.950380 6.155801 5.898619 4.635087 3.406623 41 H 4.470024 3.733600 4.042144 2.677022 2.147234 42 H 2.751393 4.143565 6.477298 6.201105 7.347425 43 H 3.086810 4.116145 6.092377 6.138964 7.417145 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916700 13.236414 13.617308 12.743326 11.368015 33 H 11.057368 12.179756 12.161522 11.017306 9.768070 34 H 6.935125 8.214441 8.668357 7.962485 6.634630 35 H 8.116760 8.972483 8.855212 7.858402 6.870174 36 H 6.270284 7.334735 7.315590 6.227738 4.936371 37 H 2.909414 4.244468 5.283018 5.313762 4.315827 38 H 1.084508 2.132986 3.385666 3.874937 3.404068 39 H 2.148970 1.084067 2.156796 3.408777 3.874876 40 H 3.874707 3.408941 2.155564 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611624 9.726768 9.747620 8.659201 7.390322 43 H 8.515398 9.731523 9.979247 9.069419 7.753315 31 32 33 34 35 31 C 0.000000 32 H 15.030003 0.000000 33 H 13.451977 4.168720 0.000000 34 H 10.064629 5.530105 6.128867 0.000000 35 H 9.980228 7.868203 7.020480 4.186042 0.000000 36 H 8.634859 6.864891 4.859383 3.970496 5.126501 37 H 6.625244 9.746595 9.768506 4.953072 7.493728 38 H 4.586466 11.771416 11.271305 6.821969 8.480638 39 H 2.674091 14.050109 13.160007 8.993950 9.884888 40 H 2.674129 13.217748 11.199067 8.582477 8.028980 41 H 4.600057 10.739615 8.883676 6.241654 6.196758 42 H 11.056261 5.194191 2.568076 4.799456 6.245802 43 H 11.341577 4.809062 3.515616 4.756480 7.298737 36 37 38 39 40 36 H 0.000000 37 H 5.560195 0.000000 38 H 6.622062 2.243442 0.000000 39 H 8.335082 4.695106 2.459673 0.000000 40 H 6.548234 6.336528 4.959112 4.301787 0.000000 41 H 4.130335 4.790760 4.296397 4.958220 2.482534 42 H 2.486079 7.483304 8.843504 10.696036 8.924147 43 H 3.240752 6.969172 8.548336 10.602557 9.506580 41 42 43 41 H 0.000000 42 H 6.570421 0.000000 43 H 7.122495 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276234 0.0637680 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2496851015 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000097 -0.000074 0.000050 Rot= 1.000000 0.000002 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2290 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1307 250. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000000106 -0.000000728 2 9 0.000000055 0.000001483 -0.000000070 3 9 0.000000050 0.000001190 0.000000960 4 8 0.000000163 0.000000730 -0.000001395 5 1 -0.000000007 0.000001539 -0.000000404 6 7 0.000000318 0.000002730 -0.000000710 7 7 0.000000317 0.000002176 -0.000000464 8 7 -0.000000459 0.000001724 -0.000000436 9 7 -0.000000134 -0.000000463 -0.000000377 10 7 -0.000000236 -0.000003781 0.000000956 11 6 0.000000208 0.000002707 -0.000000369 12 6 0.000000007 0.000001546 0.000000573 13 6 0.000000207 0.000000900 0.000000153 14 6 -0.000000133 0.000000363 -0.000000779 15 6 0.000000194 0.000001105 0.000000171 16 6 -0.000000151 0.000001249 -0.000000317 17 6 0.000000628 0.000001690 0.000000498 18 6 -0.000000175 0.000001270 0.000000936 19 6 -0.000000286 0.000001428 0.000000792 20 6 0.000000555 0.000000935 0.000001274 21 6 0.000000009 0.000000482 0.000000361 22 6 0.000000086 -0.000000335 -0.000000360 23 6 -0.000000089 -0.000001136 -0.000000907 24 6 -0.000000226 -0.000001221 -0.000000480 25 6 -0.000000159 -0.000001585 -0.000000185 26 6 -0.000000472 -0.000002311 -0.000000514 27 6 -0.000000240 -0.000002654 -0.000000077 28 6 -0.000000161 -0.000002834 0.000000307 29 6 -0.000000179 -0.000002192 0.000000865 30 6 0.000000151 -0.000001750 0.000000549 31 6 -0.000000015 -0.000003484 0.000000194 32 1 0.000000140 0.000002971 -0.000000777 33 1 0.000000144 0.000001895 0.000000706 34 1 0.000000016 0.000001122 -0.000000603 35 1 0.000000442 0.000001006 0.000001340 36 1 0.000000167 -0.000000080 0.000000416 37 1 -0.000000115 -0.000001048 -0.000001325 38 1 -0.000000152 -0.000001996 -0.000001010 39 1 -0.000000122 -0.000003018 -0.000000666 40 1 -0.000000088 -0.000002542 0.000001108 41 1 -0.000000118 -0.000001498 0.000000789 42 1 0.000000112 0.000000924 0.000000292 43 1 -0.000000085 0.000000868 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003781 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 0.000000613 RMS 0.000000155 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 144 223 225 DE= 4.23D-11 DEPred=-4.82D-11 R=-8.78D-01 Trust test=-8.78D-01 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00094 0.00246 0.00343 0.00583 0.00760 Eigenvalues --- 0.01035 0.01334 0.01553 0.01611 0.01791 Eigenvalues --- 0.01824 0.01921 0.01952 0.02025 0.02065 Eigenvalues --- 0.02094 0.02129 0.02148 0.02160 0.02173 Eigenvalues --- 0.02195 0.02206 0.02234 0.02285 0.02352 Eigenvalues --- 0.02537 0.02550 0.02659 0.02790 0.02915 Eigenvalues --- 0.03099 0.03527 0.04063 0.05302 0.05682 Eigenvalues --- 0.05904 0.05948 0.06688 0.06871 0.07594 Eigenvalues --- 0.07900 0.08621 0.09209 0.10611 0.12424 Eigenvalues --- 0.13180 0.13854 0.14540 0.14728 0.15760 Eigenvalues --- 0.15968 0.15975 0.16001 0.16049 0.16119 Eigenvalues --- 0.16131 0.17435 0.18591 0.20296 0.20787 Eigenvalues --- 0.21974 0.22286 0.22638 0.23138 0.23572 Eigenvalues --- 0.23981 0.24284 0.24601 0.24869 0.24959 Eigenvalues --- 0.25958 0.26760 0.27126 0.27534 0.28964 Eigenvalues --- 0.30052 0.30928 0.31225 0.32081 0.32838 Eigenvalues --- 0.33149 0.34436 0.34550 0.34671 0.34980 Eigenvalues --- 0.35066 0.35296 0.35403 0.35444 0.35463 Eigenvalues --- 0.35510 0.35678 0.35705 0.35856 0.35951 Eigenvalues --- 0.36206 0.37771 0.39734 0.40694 0.42267 Eigenvalues --- 0.42536 0.45319 0.45633 0.45888 0.45975 Eigenvalues --- 0.47526 0.47843 0.48011 0.50269 0.50499 Eigenvalues --- 0.51504 0.51955 0.51963 0.53064 0.54186 Eigenvalues --- 0.55220 0.56403 0.57885 0.59881 0.63226 Eigenvalues --- 0.65190 0.70351 1.31077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 RFO step: Lambda=-2.62405132D-11. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=T Rises=F RFO-DIIS coefs: 0.42772 0.57228 0.00000 Iteration 1 RMS(Cart)= 0.00004927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 0.00000 2.18832 R16 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98019 0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71742 -0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 -0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 0.00000 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2.08744 A60 2.07921 -0.00000 0.00000 -0.00000 0.00000 2.07921 A61 2.10659 -0.00000 -0.00000 0.00000 -0.00000 2.10659 A62 2.10102 0.00000 -0.00000 -0.00000 -0.00000 2.10102 A63 2.07556 0.00000 0.00000 -0.00000 0.00000 2.07556 A64 2.08714 -0.00000 -0.00000 -0.00000 -0.00000 2.08714 A65 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A68 2.09092 -0.00000 -0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 -0.00000 0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 0.00000 0.00000 -0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 0.00000 0.00000 2.09889 A76 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 A77 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00875 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0.00001 0.00001 -2.48077 D56 0.52193 -0.00000 -0.00000 0.00000 0.00000 0.52193 D57 1.23356 0.00000 -0.00001 0.00002 0.00001 1.23357 D58 -2.04692 -0.00000 -0.00001 0.00001 0.00000 -2.04692 D59 -0.20536 0.00000 -0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 -0.00000 0.00000 -0.00000 -2.55785 D61 2.32220 0.00000 0.00000 -0.00000 0.00000 2.32220 D62 -0.03029 0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 -0.00000 -0.00000 0.00000 0.00000 -0.20960 D65 -0.02241 -0.00000 -0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 -0.00000 -0.00000 0.00000 0.00000 2.91693 D67 -2.83272 0.00000 0.00000 0.00001 0.00001 -2.83271 D68 0.51037 0.00000 0.00000 0.00001 0.00001 0.51038 D69 0.50699 0.00000 0.00000 0.00000 0.00000 0.50699 D70 -2.43311 0.00000 0.00000 0.00001 0.00001 -2.43310 D71 -0.27125 -0.00000 -0.00000 -0.00000 -0.00001 -0.27126 D72 2.65369 -0.00000 -0.00000 -0.00001 -0.00001 2.65368 D73 2.74442 -0.00000 0.00000 -0.00001 -0.00001 2.74442 D74 -0.25261 0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11641 0.00000 0.00001 0.00001 0.00002 -0.11638 D76 3.01202 -0.00000 0.00001 0.00001 0.00001 3.01204 D77 1.20290 0.00000 0.00001 0.00001 0.00002 1.20293 D78 -1.95185 0.00000 0.00001 0.00001 0.00001 -1.95184 D79 -2.73323 0.00000 0.00001 0.00001 0.00003 -2.73320 D80 0.39520 0.00000 0.00001 0.00001 0.00002 0.39522 D81 0.00873 -0.00000 0.00000 -0.00000 0.00000 0.00873 D82 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D83 -3.13056 -0.00000 0.00001 -0.00000 0.00001 -3.13056 D84 0.00439 0.00000 0.00001 0.00000 0.00001 0.00440 D85 -3.04541 0.00000 0.00007 -0.00000 0.00007 -3.04534 D86 0.09741 0.00000 0.00007 -0.00001 0.00006 0.09747 D87 0.10310 0.00000 0.00007 -0.00001 0.00006 0.10316 D88 -3.03726 -0.00000 0.00007 -0.00001 0.00006 -3.03721 D89 -3.13469 -0.00000 -0.00000 -0.00000 -0.00000 -3.13470 D90 0.01361 -0.00000 0.00001 -0.00000 0.00000 0.01362 D91 0.00568 -0.00000 0.00000 -0.00000 0.00000 0.00568 D92 -3.12920 0.00000 0.00001 0.00000 0.00001 -3.12919 D93 3.13595 0.00000 -0.00000 0.00000 0.00000 3.13596 D94 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D96 3.13838 0.00000 -0.00000 -0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 -0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13207 -0.00000 -0.00001 -0.00000 -0.00001 3.13206 D100 -0.00629 -0.00000 -0.00000 -0.00000 -0.00000 -0.00629 D101 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 -0.00000 -0.00000 -0.00000 3.13721 D104 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.552147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636903 5.304891 7.292627 2 9 0 -1.112328 7.928898 3.839616 3 9 0 3.889877 9.619476 3.879515 4 8 0 3.111923 5.625457 4.902904 5 1 0 3.256003 5.387751 3.965301 6 7 0 5.261646 7.451521 0.951914 7 7 0 4.353255 6.048877 2.459982 8 7 0 4.952819 7.085688 3.083772 9 7 0 2.052644 7.543066 8.479017 10 7 0 -0.385693 9.409306 15.450020 11 6 0 4.561694 6.314302 1.182963 12 6 0 5.485893 7.911115 2.171146 13 6 0 4.938235 7.172804 4.535982 14 6 0 3.537415 6.927716 5.062589 15 6 0 2.418955 8.006989 4.925729 16 6 0 1.062356 7.512955 4.591948 17 6 0 0.117046 8.365544 4.152975 18 6 0 0.347491 9.796675 4.257175 19 6 0 1.635662 10.182246 4.203021 20 6 0 2.660475 9.346053 4.363880 21 6 0 3.072419 7.578973 6.295715 22 6 0 2.291760 6.919479 7.363193 23 6 0 1.000773 5.525862 8.868908 24 6 0 1.320358 6.766162 9.350002 25 6 0 0.952477 7.318228 10.667602 26 6 0 0.308876 6.531168 11.632049 27 6 0 -0.038638 7.064155 12.862975 28 6 0 0.260181 8.402501 13.146021 29 6 0 0.906749 9.198267 12.194223 30 6 0 1.248566 8.654616 10.965006 31 6 0 -0.097603 8.960175 14.422273 32 1 0 4.195814 5.665590 0.400373 33 1 0 6.011986 8.816033 2.438623 34 1 0 0.832099 6.462146 4.717001 35 1 0 -0.482329 10.433320 4.558877 36 1 0 3.700050 8.372176 6.689685 37 1 0 0.433123 4.738986 9.343524 38 1 0 0.080340 5.490921 11.427563 39 1 0 -0.536143 6.451661 13.606306 40 1 0 1.136092 10.233542 12.420400 41 1 0 1.748850 9.261401 10.219846 42 1 0 5.324475 8.148109 4.821103 43 1 0 5.582456 6.391199 4.947654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134878 0.000000 3 F 5.944818 5.280313 0.000000 4 O 2.826521 4.927547 4.195799 0.000000 5 H 3.701276 5.055249 4.279796 0.977938 0.000000 6 N 7.612583 7.013861 3.892637 4.854497 4.166803 7 N 5.593437 5.942261 3.870267 2.772735 1.976622 8 N 5.646326 6.169952 2.860618 2.971601 2.557200 9 N 2.567058 5.629383 5.370505 4.193790 5.144617 10 N 9.353084 11.726939 12.336988 11.738505 12.701718 11 C 6.848453 6.469872 4.318206 4.051457 3.210099 12 C 6.916407 6.805926 2.895563 4.280475 3.815596 13 C 4.689028 6.137257 2.741570 2.421638 2.518332 14 C 3.349414 4.911022 2.961328 1.379283 1.911734 15 C 3.676295 3.695362 2.420390 2.480407 2.912642 16 C 3.535437 2.338431 3.597203 2.803582 3.117895 17 C 4.640579 1.341720 3.985145 4.127924 4.330765 18 C 5.572493 2.407077 3.566865 5.045603 5.289919 19 C 5.773583 3.572267 2.345816 4.840817 5.066479 20 C 5.094727 4.064138 1.349370 3.786447 4.022645 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002234 4.688281 2.898307 3.849886 23 C 1.714104 5.961003 7.070972 4.494003 5.399120 24 C 2.543286 6.134678 6.683566 4.928244 5.885724 25 C 3.989037 7.159450 7.746107 6.384389 7.345325 26 C 4.700850 8.043350 9.080914 7.345664 8.292887 27 C 6.077107 9.128067 10.132397 8.680934 9.635019 28 C 6.764079 9.418984 10.026158 9.153872 10.116782 29 C 6.302154 8.688351 8.843690 8.413745 9.367721 30 C 4.985763 7.541331 7.623100 7.028299 7.981108 31 C 8.197650 10.681097 11.290900 10.584885 11.548036 32 H 7.360794 6.717687 5.275532 4.631330 3.697182 33 H 7.418275 7.314754 2.687943 4.966167 4.656104 34 H 2.936120 2.588814 4.474385 2.435613 2.755847 35 H 6.185897 2.680740 4.498896 6.012699 6.307554 36 H 3.745443 5.610560 3.080398 3.329105 4.065248 37 H 2.444487 6.546523 8.100848 5.261265 6.108587 38 H 4.422125 8.058730 9.409068 7.195816 8.110538 39 H 6.774936 9.894567 11.146083 9.473130 10.414473 40 H 7.129970 9.164969 8.994839 9.036100 9.973185 41 H 4.922917 7.118233 6.701642 6.583914 7.509727 42 H 5.271670 6.514891 2.260438 3.356464 3.553949 43 H 4.716603 6.957902 3.798357 2.586870 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183113 6.614695 6.142384 0.000000 10 N 15.681851 14.229940 13.668322 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414429 12 C 1.322135 2.198687 1.341038 7.191098 14.596185 13 C 3.609407 2.432116 1.454894 4.900128 12.347566 14 C 4.488317 2.865574 2.438040 3.775603 11.377513 15 C 4.917381 3.695352 3.265282 3.602119 10.981496 16 C 5.557666 4.185549 4.194384 4.011344 11.117137 17 C 6.127735 5.116506 5.115264 4.810160 11.356294 18 C 6.369726 5.772524 5.471323 5.080378 11.223520 19 C 5.583397 5.244829 4.673855 5.042151 11.453310 20 C 4.690080 4.166737 3.464501 4.533715 11.497202 21 C 5.776258 4.323722 3.754439 2.409987 9.955399 22 C 7.085745 5.389729 5.042054 1.300423 8.874952 23 C 9.194672 7.251690 7.177711 2.308151 7.766239 24 C 9.302223 7.562099 7.250001 1.377838 6.863457 25 C 10.629265 8.974495 8.577371 2.459842 5.388398 26 C 11.808567 10.035757 9.744062 3.742496 4.831461 27 C 13.042869 11.337627 10.979432 4.880769 3.508986 28 C 13.214206 11.682646 11.180505 5.072719 2.596002 29 C 12.182190 10.795949 10.189897 4.225580 3.509296 30 C 10.854227 9.421486 8.848552 2.839406 4.832775 31 C 14.575601 13.091302 12.553170 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170884 33 H 2.152953 3.226297 2.128883 7.333702 14.511331 34 H 5.897086 4.202792 4.476223 4.100108 11.196717 35 H 7.409086 6.856499 6.551596 5.490642 10.939604 36 H 6.017325 4.869782 4.028287 2.569646 9.721749 37 H 10.054432 8.029097 8.069645 3.351580 7.731212 38 H 11.850278 9.949202 9.793017 4.098196 5.634811 39 H 13.955203 12.178217 11.885050 5.846544 3.488493 40 H 12.501440 11.272599 10.566410 4.859345 3.489096 41 H 10.075215 8.793106 8.119279 2.464843 5.650918 42 H 3.931896 3.305289 2.070069 4.944824 12.131386 43 H 4.146461 2.795824 2.086341 5.124148 12.451003 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622717 1.516470 0.000000 15 C 4.633014 4.123473 2.682264 1.560293 0.000000 16 C 5.030240 5.058309 3.891179 2.586489 1.481837 17 C 5.725684 5.740964 4.981284 3.820166 2.454485 18 C 6.271938 5.857476 5.295032 4.365230 2.817961 19 C 5.713441 4.910278 4.480469 3.866198 2.422313 20 C 4.787941 3.853585 3.152907 2.665627 1.472106 21 C 5.473350 4.790328 2.596710 1.470019 1.577046 22 C 6.611662 6.176016 3.880867 2.616200 2.672094 23 C 8.507382 8.406293 6.081964 4.784121 4.869897 24 C 8.798350 8.378459 6.035659 4.829426 4.724485 25 C 10.197680 9.648478 7.314655 6.184705 5.966075 26 C 11.283479 10.872647 8.496872 7.330656 7.183676 27 C 12.575692 12.064535 9.701541 8.582121 8.362331 28 C 12.883258 12.165418 9.875683 8.846306 8.508227 29 C 11.955071 11.094476 8.888422 7.933222 7.519104 30 C 10.589724 9.789776 7.559218 6.561977 6.185636 31 C 14.282472 13.504298 11.238021 10.244410 9.870460 32 H 1.080344 3.137247 4.463871 4.874701 5.396130 33 H 3.152567 1.080367 2.872639 4.071171 4.444110 34 H 5.140152 5.498971 4.171110 2.766753 2.224459 35 H 7.335208 6.905248 6.325663 5.357362 3.799883 36 H 5.941487 4.880472 2.758629 2.181824 2.210454 37 H 9.280166 9.329303 7.023672 5.723074 5.842969 38 H 11.212150 10.989022 8.597777 7.384351 7.353473 39 H 13.429306 13.006068 10.618834 9.477109 9.300756 40 H 12.384474 11.373726 9.272997 8.416188 7.922965 41 H 9.912756 8.976097 6.844028 5.936526 5.481812 42 H 4.144966 2.665426 1.087058 2.177443 2.910826 43 H 3.901380 3.166776 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734201 4.061906 3.636024 2.650331 22 C 3.089247 4.138355 4.658947 4.589423 3.875576 23 C 4.716431 5.575374 6.319391 6.622349 6.135450 24 C 4.823209 5.569117 6.005611 6.185504 5.771755 25 C 6.079767 6.650953 6.899440 7.103530 6.838584 26 C 7.148053 7.703134 8.065593 8.383388 8.141245 27 C 8.356046 8.808062 9.037453 9.355244 9.204721 28 C 8.637531 8.994261 8.997940 9.221534 9.153016 29 C 7.788394 8.122729 7.979198 8.084482 8.025688 30 C 6.477186 6.911416 6.863762 6.943194 6.785752 31 C 10.003762 10.288739 10.209165 10.436991 10.436818 32 H 5.549830 6.165072 6.837424 6.435424 5.622495 33 H 5.552806 6.155669 6.029535 4.912418 3.901302 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390087 4.380178 3.704262 2.727366 37 H 5.537898 6.339844 7.173458 7.582873 7.140239 38 H 7.195736 7.822048 8.368115 8.753375 8.450725 39 H 9.216300 9.667216 9.968760 10.346776 10.198936 40 H 8.288046 8.536873 8.212855 8.232711 8.247357 41 H 5.933091 6.346043 6.148477 6.087935 5.927104 42 H 4.315275 5.254616 5.273154 4.257592 2.956522 43 H 4.670778 5.865174 6.283223 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100125 4.722896 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450743 6.306169 5.207420 4.267474 2.792397 29 C 6.488810 5.518151 4.955111 3.765077 2.422233 30 C 5.126961 4.131829 3.774140 2.485891 1.400732 31 C 8.831631 7.726843 6.621238 5.705457 4.230392 32 H 6.299055 7.326562 9.052287 9.464426 10.893412 33 H 5.004850 6.456654 8.791248 8.601192 9.775384 34 H 2.959506 3.056485 4.259509 4.668568 6.013071 35 H 4.878539 5.282693 6.697694 6.297032 7.005639 36 H 1.085497 2.132421 4.487384 3.914013 4.948109 37 H 4.931588 3.482929 1.080121 2.212842 2.945403 38 H 6.296695 4.842547 2.719399 2.734985 2.162687 39 H 8.230267 6.869669 5.065782 4.654206 3.406305 40 H 6.950387 6.155805 5.898616 4.635087 3.406622 41 H 4.470034 3.733606 4.042141 2.677023 2.147235 42 H 2.751391 4.143563 6.477292 6.201101 7.347422 43 H 3.086804 4.116137 6.092361 6.138953 7.417135 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916713 13.236428 13.617320 12.743338 11.368026 33 H 11.057357 12.179747 12.161522 11.017317 9.768082 34 H 6.935158 8.214469 8.668359 7.962461 6.634602 35 H 8.116807 8.972524 8.855201 7.858334 6.870100 36 H 6.270274 7.334727 7.315592 6.227752 4.936387 37 H 2.909416 4.244467 5.283013 5.313755 4.315821 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611603 9.726749 9.747617 8.659217 7.390340 43 H 8.515361 9.731489 9.979236 9.069434 7.753333 31 32 33 34 35 31 C 0.000000 32 H 15.030016 0.000000 33 H 13.451978 4.168720 0.000000 34 H 10.064631 5.530131 6.128867 0.000000 35 H 9.980218 7.868254 7.020486 4.186042 0.000000 36 H 8.634861 6.864898 4.859381 3.970497 5.126496 37 H 6.625239 9.746609 9.768505 4.953099 7.493754 38 H 4.586467 11.771429 11.271283 6.822028 8.480728 39 H 2.674091 14.050124 13.159992 8.993995 9.884962 40 H 2.674129 13.217758 11.199087 8.582436 8.028870 41 H 4.600057 10.739624 8.883698 6.241599 6.196622 42 H 11.056258 5.194192 2.568074 4.799453 6.245793 43 H 11.341565 4.809059 3.515616 4.756483 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622040 2.243452 0.000000 39 H 8.335068 4.695108 2.459674 0.000000 40 H 6.548256 6.336520 4.959113 4.301787 0.000000 41 H 4.130367 4.790753 4.296397 4.958220 2.482534 42 H 2.486073 7.483297 8.843467 10.696007 8.924175 43 H 3.240739 6.969154 8.548274 10.602507 9.506613 41 42 43 41 H 0.000000 42 H 6.570459 0.000000 43 H 7.122541 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276223 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483822374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000067 0.000048 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2101 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2479 1746. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 -0.000000213 -0.000001069 2 9 0.000000169 0.000001523 0.000000111 3 9 0.000000258 0.000001423 0.000000959 4 8 -0.000000042 0.000000850 -0.000001088 5 1 0.000000022 0.000001369 -0.000000801 6 7 0.000000244 0.000002696 -0.000000136 7 7 0.000000074 0.000001957 -0.000000566 8 7 0.000000051 0.000001663 -0.000000401 9 7 -0.000000149 -0.000000599 0.000000113 10 7 -0.000000217 -0.000003807 0.000000860 11 6 0.000000177 0.000002671 -0.000000422 12 6 0.000000104 0.000001882 0.000000279 13 6 0.000000160 0.000001018 -0.000000090 14 6 -0.000000126 0.000000669 -0.000000283 15 6 0.000000118 0.000000995 0.000000200 16 6 0.000000062 0.000001159 -0.000000108 17 6 0.000000162 0.000001484 0.000000202 18 6 0.000000113 0.000001197 0.000001079 19 6 0.000000305 0.000001286 0.000001180 20 6 -0.000000116 0.000000988 0.000000757 21 6 -0.000000010 0.000000317 0.000000150 22 6 0.000000020 -0.000000409 -0.000000366 23 6 -0.000000036 -0.000000781 -0.000000908 24 6 -0.000000142 -0.000001183 -0.000000429 25 6 -0.000000069 -0.000001680 -0.000000126 26 6 -0.000000157 -0.000002173 -0.000000633 27 6 -0.000000188 -0.000002567 -0.000000178 28 6 -0.000000194 -0.000002813 0.000000376 29 6 -0.000000107 -0.000002336 0.000000825 30 6 -0.000000071 -0.000001839 0.000000433 31 6 -0.000000081 -0.000003456 0.000000323 32 1 0.000000104 0.000002953 -0.000000785 33 1 0.000000151 0.000001892 0.000000708 34 1 0.000000015 0.000001008 -0.000000516 35 1 0.000000237 0.000001164 0.000001196 36 1 0.000000039 0.000000064 0.000000439 37 1 -0.000000172 -0.000001025 -0.000001434 38 1 -0.000000253 -0.000001977 -0.000001049 39 1 -0.000000247 -0.000002985 -0.000000644 40 1 -0.000000067 -0.000002521 0.000001163 41 1 -0.000000064 -0.000001515 0.000000790 42 1 0.000000124 0.000000858 0.000000300 43 1 -0.000000049 0.000000791 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003807 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000050 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 144 223 226 DE= -5.28D-11 DEPred=-6.55D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00086 0.00243 0.00334 0.00581 0.00761 Eigenvalues --- 0.01014 0.01332 0.01552 0.01618 0.01790 Eigenvalues --- 0.01825 0.01930 0.01951 0.02024 0.02065 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02238 0.02287 0.02351 Eigenvalues --- 0.02541 0.02549 0.02661 0.02797 0.02911 Eigenvalues --- 0.03110 0.03541 0.04074 0.05308 0.05674 Eigenvalues --- 0.05904 0.05947 0.06689 0.06874 0.07595 Eigenvalues --- 0.07927 0.08587 0.09206 0.10608 0.12425 Eigenvalues --- 0.13190 0.13839 0.14541 0.14707 0.15738 Eigenvalues --- 0.15968 0.15976 0.15998 0.16049 0.16100 Eigenvalues --- 0.16127 0.17427 0.18584 0.20298 0.20798 Eigenvalues --- 0.21969 0.22285 0.22643 0.23083 0.23480 Eigenvalues --- 0.23990 0.24286 0.24601 0.24869 0.24977 Eigenvalues --- 0.25955 0.26760 0.27131 0.27496 0.28966 Eigenvalues --- 0.30051 0.30916 0.31253 0.32008 0.32834 Eigenvalues --- 0.33148 0.34424 0.34517 0.34637 0.34943 Eigenvalues --- 0.35054 0.35297 0.35403 0.35442 0.35461 Eigenvalues --- 0.35491 0.35673 0.35707 0.35861 0.35953 Eigenvalues --- 0.36206 0.37631 0.39430 0.40593 0.42264 Eigenvalues --- 0.42536 0.45030 0.45410 0.45887 0.45980 Eigenvalues --- 0.47502 0.47817 0.48017 0.50237 0.50407 Eigenvalues --- 0.51498 0.51759 0.51963 0.52659 0.54183 Eigenvalues --- 0.55216 0.56307 0.57523 0.59919 0.62332 Eigenvalues --- 0.64967 0.69634 1.30796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 RFO step: Lambda=-1.86970266D-12. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.87267 0.12733 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 -0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 -0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 -0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 -0.00000 -0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A7 2.27367 -0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 -0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 -0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A16 1.88806 -0.00000 0.00000 -0.00000 -0.00000 1.88806 A17 1.90405 0.00000 -0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 -0.00000 -0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 0.00000 -0.00000 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0.00000 0.00000 2.08744 A60 2.07921 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A63 2.07556 0.00000 -0.00000 0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 -0.00000 0.00000 2.08714 A65 2.10237 -0.00000 0.00000 -0.00000 -0.00000 2.10237 A66 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A67 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A68 2.09092 0.00000 0.00000 -0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A72 2.10257 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 -0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A77 3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14161 D1 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0.00000 2.91711 D38 1.61312 -0.00000 0.00000 0.00000 0.00000 1.61313 D39 -0.04033 0.00000 -0.00000 -0.00000 -0.00000 -0.04033 D40 -2.56039 0.00000 -0.00000 0.00000 0.00000 -2.56039 D41 2.45140 -0.00000 -0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 0.00000 -0.00000 0.00000 0.00000 -0.06865 D43 0.07407 0.00000 -0.00000 0.00000 0.00000 0.07407 D44 2.66883 0.00000 0.00000 0.00000 0.00000 2.66883 D45 -2.39645 0.00000 -0.00000 0.00000 -0.00000 -2.39645 D46 0.19830 0.00000 0.00000 -0.00000 -0.00000 0.19830 D47 -2.87199 0.00000 0.00000 0.00000 0.00000 -2.87199 D48 0.28457 0.00000 0.00000 0.00000 0.00000 0.28457 D49 -0.28301 -0.00000 0.00000 0.00000 0.00000 -0.28301 D50 2.87355 -0.00000 0.00000 0.00000 0.00000 2.87355 D51 2.29676 -0.00000 0.00000 0.00000 0.00000 2.29676 D52 -0.82987 0.00000 0.00000 0.00000 0.00000 -0.82987 D53 0.06576 -0.00000 -0.00000 -0.00000 -0.00001 0.06575 D54 3.06846 -0.00000 0.00000 -0.00000 -0.00000 3.06845 D55 -2.48077 -0.00000 -0.00000 -0.00000 -0.00000 -2.48077 D56 0.52193 0.00000 -0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 0.00000 -0.00000 -0.00000 -0.00001 1.23356 D58 -2.04692 0.00000 -0.00000 -0.00000 -0.00000 -2.04692 D59 -0.20536 0.00000 -0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 0.00000 -0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 0.00000 0.00000 0.00000 -0.03029 D63 3.13424 0.00000 0.00000 -0.00000 0.00000 3.13424 D64 -0.20960 -0.00000 -0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91693 -0.00000 -0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 -0.00000 -0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 -0.00000 -0.00000 -0.00000 -0.00000 0.51038 D69 0.50699 0.00000 -0.00000 0.00000 0.00000 0.50699 D70 -2.43310 0.00000 -0.00000 0.00000 -0.00000 -2.43310 D71 -0.27126 -0.00000 0.00000 -0.00000 0.00000 -0.27126 D72 2.65368 0.00000 0.00000 0.00000 0.00000 2.65368 D73 2.74442 0.00000 0.00000 0.00000 0.00000 2.74442 D74 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-3.12919 -0.00000 -0.00000 -0.00000 -0.00000 -3.12919 D93 3.13596 -0.00000 -0.00000 0.00000 0.00000 3.13596 D94 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00290 0.00000 -0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D100 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D103 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 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=-2.398230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636912 5.304887 7.292631 2 9 0 -1.112326 7.928892 3.839617 3 9 0 3.889878 9.619476 3.879520 4 8 0 3.111925 5.625456 4.902904 5 1 0 3.256003 5.387751 3.965301 6 7 0 5.261642 7.451527 0.951912 7 7 0 4.353249 6.048883 2.459979 8 7 0 4.952817 7.085690 3.083770 9 7 0 2.052645 7.543065 8.479018 10 7 0 -0.385700 9.409310 15.450017 11 6 0 4.561687 6.314310 1.182960 12 6 0 5.485892 7.911117 2.171145 13 6 0 4.938236 7.172804 4.535980 14 6 0 3.537417 6.927715 5.062590 15 6 0 2.418956 8.006988 4.925731 16 6 0 1.062357 7.512952 4.591951 17 6 0 0.117047 8.365539 4.152975 18 6 0 0.347491 9.796671 4.257173 19 6 0 1.635661 10.182244 4.203020 20 6 0 2.660474 9.346051 4.363881 21 6 0 3.072422 7.578971 6.295716 22 6 0 2.291764 6.919477 7.363195 23 6 0 1.000780 5.525858 8.868912 24 6 0 1.320361 6.766160 9.350004 25 6 0 0.952478 7.318228 10.667603 26 6 0 0.308868 6.531171 11.632046 27 6 0 -0.038648 7.064159 12.862972 28 6 0 0.260179 8.402503 13.146020 29 6 0 0.906754 9.198267 12.194225 30 6 0 1.248573 8.654614 10.965009 31 6 0 -0.097608 8.960178 14.422271 32 1 0 4.195803 5.665601 0.400370 33 1 0 6.011988 8.816033 2.438624 34 1 0 0.832100 6.462144 4.717006 35 1 0 -0.482330 10.433316 4.558872 36 1 0 3.700053 8.372174 6.689686 37 1 0 0.433133 4.738982 9.343529 38 1 0 0.080325 5.490926 11.427558 39 1 0 -0.536160 6.451667 13.606300 40 1 0 1.136102 10.233540 12.420404 41 1 0 1.748863 9.261397 10.219851 42 1 0 5.324477 8.148108 4.821102 43 1 0 5.582457 6.391197 4.947651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134882 0.000000 3 F 5.944818 5.280314 0.000000 4 O 2.826521 4.927544 4.195798 0.000000 5 H 3.701277 5.055244 4.279796 0.977938 0.000000 6 N 7.612585 7.013856 3.892638 4.854498 4.166806 7 N 5.593438 5.942251 3.870265 2.772735 1.976623 8 N 5.646327 6.169948 2.860617 2.971602 2.557200 9 N 2.567058 5.629383 5.370501 4.193791 5.144617 10 N 9.353084 11.726936 12.336982 11.738506 12.701718 11 C 6.848454 6.469863 4.318204 4.051458 3.210100 12 C 6.916409 6.805924 2.895565 4.280476 3.815597 13 C 4.689027 6.137255 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961327 1.379283 1.911734 15 C 3.676296 3.695362 2.420390 2.480407 2.912640 16 C 3.535440 2.338431 3.597204 2.803580 3.117892 17 C 4.640584 1.341720 3.985146 4.127922 4.330761 18 C 5.572498 2.407077 3.566865 5.045602 5.289915 19 C 5.773587 3.572267 2.345816 4.840817 5.066476 20 C 5.094729 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864873 3.266481 2.399522 3.204057 22 C 1.743763 5.002235 4.688279 2.898307 3.849886 23 C 1.714104 5.961007 7.070971 4.494003 5.399121 24 C 2.543286 6.134679 6.683563 4.928245 5.885724 25 C 3.989038 7.159450 7.746104 6.384390 7.345326 26 C 4.700851 8.043344 9.080910 7.345665 8.292888 27 C 6.077107 9.128061 10.132392 8.680936 9.635020 28 C 6.764080 9.418982 10.026154 9.153873 10.116782 29 C 6.302155 8.688354 8.843685 8.413745 9.367721 30 C 4.985763 7.541335 7.623096 7.028299 7.981108 31 C 8.197650 10.681094 11.290895 10.584886 11.548037 32 H 7.360795 6.717674 5.275529 4.631331 3.697183 33 H 7.418276 7.314756 2.687946 4.966168 4.656105 34 H 2.936121 2.588814 4.474387 2.435612 2.755845 35 H 6.185903 2.680739 4.498895 6.012698 6.307550 36 H 3.745443 5.610561 3.080394 3.329106 4.065247 37 H 2.444487 6.546527 8.100846 5.261265 6.108587 38 H 4.422125 8.058719 9.409065 7.195818 8.110540 39 H 6.774936 9.894557 11.146078 9.473132 10.414474 40 H 7.129971 9.164974 8.994834 9.036100 9.973185 41 H 4.922917 7.118242 6.701638 6.583914 7.509727 42 H 5.271669 6.514891 2.260437 3.356464 3.553949 43 H 4.716602 6.957899 3.798356 2.586869 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183114 6.614695 6.142385 0.000000 10 N 15.681850 14.229940 13.668323 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414427 12 C 1.322135 2.198687 1.341038 7.191099 14.596185 13 C 3.609407 2.432116 1.454894 4.900130 12.347569 14 C 4.488318 2.865573 2.438041 3.775604 11.377513 15 C 4.917381 3.695348 3.265282 3.602118 10.981493 16 C 5.557665 4.185543 4.194382 4.011342 11.117133 17 C 6.127730 5.116497 5.115260 4.810161 11.356292 18 C 6.369720 5.772514 5.471318 5.080380 11.223518 19 C 5.583391 5.244821 4.673852 5.042152 11.453308 20 C 4.690077 4.166731 3.464499 4.533714 11.497199 21 C 5.776259 4.323721 3.754439 2.409988 9.955399 22 C 7.085746 5.389729 5.042054 1.300423 8.874952 23 C 9.194674 7.251691 7.177712 2.308151 7.766239 24 C 9.302223 7.562099 7.250002 1.377838 6.863457 25 C 10.629266 8.974495 8.577372 2.459842 5.388398 26 C 11.808568 10.035758 9.744064 3.742496 4.831460 27 C 13.042870 11.337628 10.979435 4.880770 3.508986 28 C 13.214206 11.682646 11.180507 5.072719 2.596001 29 C 12.182190 10.795948 10.189897 4.225580 3.509296 30 C 10.854227 9.421485 8.848552 2.839406 4.832775 31 C 14.575601 13.091302 12.553171 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170882 33 H 2.152953 3.226296 2.128883 7.333703 14.511332 34 H 5.897088 4.202790 4.476223 4.100104 11.196711 35 H 7.409078 6.856488 6.551591 5.490646 10.939605 36 H 6.017325 4.869781 4.028287 2.569646 9.721750 37 H 10.054433 8.029098 8.069645 3.351580 7.731213 38 H 11.850281 9.949204 9.793021 4.098196 5.634811 39 H 13.955205 12.178219 11.885053 5.846544 3.488493 40 H 12.501439 11.272597 10.566409 4.859345 3.489096 41 H 10.075213 8.793104 8.119278 2.464842 5.650918 42 H 3.931896 3.305288 2.070069 4.944826 12.131388 43 H 4.146462 2.795826 2.086341 5.124151 12.451008 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622718 1.516470 0.000000 15 C 4.633011 4.123474 2.682264 1.560293 0.000000 16 C 5.030235 5.058310 3.891179 2.586489 1.481837 17 C 5.725675 5.740962 4.981282 3.820166 2.454485 18 C 6.271927 5.857473 5.295031 4.365229 2.817961 19 C 5.713432 4.910276 4.480468 3.866199 2.422313 20 C 4.787935 3.853584 3.152906 2.665627 1.472106 21 C 5.473349 4.790328 2.596710 1.470019 1.577046 22 C 6.611663 6.176017 3.880867 2.616200 2.672094 23 C 8.507383 8.406294 6.081964 4.784121 4.869897 24 C 8.798350 8.378460 6.035661 4.829426 4.724484 25 C 10.197680 9.648479 7.314657 6.184705 5.966073 26 C 11.283479 10.872648 8.496876 7.330657 7.183674 27 C 12.575692 12.064537 9.701545 8.582122 8.362328 28 C 12.883257 12.165419 9.875685 8.846306 8.508225 29 C 11.955070 11.094476 8.888423 7.933222 7.519103 30 C 10.589723 9.789775 7.559218 6.561977 6.185636 31 C 14.282471 13.504298 11.238023 10.244410 9.870457 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872638 4.071172 4.444113 34 H 5.140151 5.498973 4.171110 2.766753 2.224459 35 H 7.335196 6.905244 6.325662 5.357362 3.799884 36 H 5.941486 4.880472 2.758630 2.181824 2.210454 37 H 9.280167 9.329304 7.023672 5.723074 5.842970 38 H 11.212152 10.989025 8.597782 7.384353 7.353470 39 H 13.429307 13.006070 10.618839 9.477111 9.300752 40 H 12.384471 11.373725 9.272996 8.416188 7.922964 41 H 9.912754 8.976096 6.844027 5.936526 5.481812 42 H 4.144966 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166775 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061908 3.636026 2.650331 22 C 3.089248 4.138358 4.658950 4.589426 3.875577 23 C 4.716432 5.575377 6.319396 6.622352 6.135451 24 C 4.823208 5.569119 6.005613 6.185506 5.771755 25 C 6.079765 6.650953 6.899441 7.103531 6.838583 26 C 7.148048 7.703130 8.065589 8.383385 8.141242 27 C 8.356041 8.808058 9.037450 9.355241 9.204718 28 C 8.637528 8.994260 8.997940 9.221533 9.153014 29 C 7.788394 8.122732 7.979202 8.084484 8.025688 30 C 6.477186 6.911419 6.863767 6.943197 6.785752 31 C 10.003758 10.288737 10.209164 10.436990 10.436815 32 H 5.549823 6.165060 6.837410 6.435413 5.622488 33 H 5.552808 6.155670 6.029535 4.912419 3.901305 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380180 3.704264 2.727366 37 H 5.537900 6.339848 7.173463 7.582876 7.140240 38 H 7.195729 7.822040 8.368108 8.753370 8.450721 39 H 9.216294 9.667209 9.968754 10.346771 10.198933 40 H 8.288047 8.536877 8.212861 8.232714 8.247357 41 H 5.933095 6.346051 6.148486 6.087941 5.927106 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100126 4.722896 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450743 6.306169 5.207420 4.267475 2.792397 29 C 6.488809 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774141 2.485891 1.400732 31 C 8.831631 7.726843 6.621239 5.705457 4.230392 32 H 6.299054 7.326562 9.052288 9.464426 10.893411 33 H 5.004851 6.456655 8.791249 8.601193 9.775385 34 H 2.959505 3.056483 4.259508 4.668564 6.013066 35 H 4.878542 5.282697 6.697701 6.297036 7.005643 36 H 1.085497 2.132422 4.487384 3.914014 4.948110 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296696 4.842548 2.719399 2.734985 2.162687 39 H 8.230268 6.869669 5.065782 4.654206 3.406305 40 H 6.950386 6.155805 5.898616 4.635087 3.406622 41 H 4.470033 3.733606 4.042142 2.677023 2.147235 42 H 2.751392 4.143564 6.477292 6.201103 7.347424 43 H 3.086805 4.116138 6.092361 6.138955 7.417138 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916713 13.236427 13.617319 12.743335 11.368024 33 H 11.057359 12.179749 12.161523 11.017317 9.768082 34 H 6.935151 8.214462 8.668354 7.962459 6.634600 35 H 8.116805 8.972522 8.855203 7.858341 6.870109 36 H 6.270275 7.334729 7.315593 6.227752 4.936386 37 H 2.909415 4.244468 5.283014 5.313757 4.315822 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611607 9.726753 9.747620 8.659218 7.390340 43 H 8.515367 9.731496 9.979241 9.069436 7.753335 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451979 4.168720 0.000000 34 H 10.064626 5.530129 6.128870 0.000000 35 H 9.980219 7.868239 7.020486 4.186041 0.000000 36 H 8.634862 6.864897 4.859381 3.970495 5.126500 37 H 6.625240 9.746610 9.768505 4.953098 7.493761 38 H 4.586466 11.771430 11.271287 6.822019 8.480722 39 H 2.674091 14.050123 13.159994 8.993986 9.884956 40 H 2.674128 13.217755 11.199086 8.582434 8.028880 41 H 4.600057 10.739622 8.883697 6.241600 6.196636 42 H 11.056261 5.194191 2.568073 4.799454 6.245795 43 H 11.341570 4.809061 3.515614 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622043 2.243451 0.000000 39 H 8.335070 4.695108 2.459673 0.000000 40 H 6.548255 6.336521 4.959113 4.301787 0.000000 41 H 4.130366 4.790755 4.296397 4.958220 2.482533 42 H 2.486074 7.483297 8.843473 10.696012 8.924175 43 H 3.240741 6.969154 8.548283 10.602515 9.506614 41 42 43 41 H 0.000000 42 H 6.570458 0.000000 43 H 7.122540 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484602898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2233 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3278 1787. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000109 -0.000000149 -0.000001033 2 9 0.000000126 0.000001557 0.000000061 3 9 0.000000197 0.000001320 0.000000917 4 8 0.000000009 0.000000837 -0.000000920 5 1 0.000000017 0.000001315 -0.000000938 6 7 0.000000213 0.000002668 0.000000011 7 7 0.000000114 0.000001966 -0.000000585 8 7 0.000000024 0.000001690 -0.000000209 9 7 -0.000000009 -0.000000658 0.000000023 10 7 -0.000000179 -0.000003819 0.000000828 11 6 0.000000147 0.000002543 -0.000000503 12 6 0.000000104 0.000002010 0.000000264 13 6 0.000000130 0.000000995 -0.000000128 14 6 -0.000000115 0.000000806 -0.000000339 15 6 0.000000167 0.000000954 0.000000167 16 6 0.000000067 0.000001114 -0.000000083 17 6 0.000000069 0.000001311 0.000000317 18 6 0.000000133 0.000001323 0.000000923 19 6 0.000000254 0.000001257 0.000001163 20 6 0.000000052 0.000001141 0.000000952 21 6 0.000000027 0.000000302 0.000000064 22 6 -0.000000066 -0.000000289 -0.000000370 23 6 -0.000000121 -0.000000841 -0.000000986 24 6 -0.000000139 -0.000001175 -0.000000430 25 6 -0.000000121 -0.000001674 -0.000000173 26 6 -0.000000172 -0.000002153 -0.000000512 27 6 -0.000000133 -0.000002484 -0.000000214 28 6 -0.000000197 -0.000002769 0.000000441 29 6 -0.000000200 -0.000002458 0.000000820 30 6 -0.000000090 -0.000001768 0.000000468 31 6 -0.000000101 -0.000003509 0.000000273 32 1 0.000000133 0.000002912 -0.000000825 33 1 0.000000152 0.000001907 0.000000680 34 1 0.000000026 0.000001075 -0.000000569 35 1 0.000000182 0.000001180 0.000001274 36 1 0.000000043 0.000000041 0.000000420 37 1 -0.000000187 -0.000001048 -0.000001379 38 1 -0.000000183 -0.000002024 -0.000001034 39 1 -0.000000188 -0.000003004 -0.000000620 40 1 -0.000000090 -0.000002512 0.000001147 41 1 -0.000000067 -0.000001506 0.000000731 42 1 0.000000078 0.000000849 0.000000350 43 1 0.000000001 0.000000768 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000055 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 223 227 DE= 2.36D-11 DEPred=-2.40D-12 R=-9.86D+00 Trust test=-9.86D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00086 0.00243 0.00334 0.00581 0.00761 Eigenvalues --- 0.01014 0.01332 0.01552 0.01618 0.01790 Eigenvalues --- 0.01825 0.01930 0.01951 0.02024 0.02065 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02238 0.02287 0.02351 Eigenvalues --- 0.02541 0.02549 0.02661 0.02797 0.02911 Eigenvalues --- 0.03110 0.03541 0.04074 0.05308 0.05674 Eigenvalues --- 0.05904 0.05947 0.06689 0.06874 0.07595 Eigenvalues --- 0.07927 0.08587 0.09206 0.10608 0.12425 Eigenvalues --- 0.13190 0.13839 0.14541 0.14707 0.15738 Eigenvalues --- 0.15968 0.15976 0.15998 0.16049 0.16100 Eigenvalues --- 0.16127 0.17427 0.18584 0.20298 0.20798 Eigenvalues --- 0.21969 0.22285 0.22643 0.23083 0.23480 Eigenvalues --- 0.23990 0.24286 0.24601 0.24869 0.24977 Eigenvalues --- 0.25955 0.26760 0.27131 0.27496 0.28966 Eigenvalues --- 0.30051 0.30916 0.31253 0.32008 0.32834 Eigenvalues --- 0.33148 0.34424 0.34517 0.34637 0.34943 Eigenvalues --- 0.35054 0.35297 0.35403 0.35442 0.35461 Eigenvalues --- 0.35491 0.35673 0.35707 0.35861 0.35953 Eigenvalues --- 0.36206 0.37631 0.39429 0.40593 0.42264 Eigenvalues --- 0.42536 0.45030 0.45410 0.45887 0.45980 Eigenvalues --- 0.47502 0.47817 0.48017 0.50237 0.50407 Eigenvalues --- 0.51498 0.51759 0.51963 0.52659 0.54183 Eigenvalues --- 0.55216 0.56307 0.57523 0.59919 0.62332 Eigenvalues --- 0.64967 0.69634 1.30796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 RFO step: Lambda=-7.71353700D-12. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.08984 0.91016 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 -0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 0.00000 -0.00000 0.00000 -0.00000 2.94853 R22 2.77793 0.00000 -0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98018 0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 -0.00000 2.54306 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 0.00000 -0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 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0.00000 -0.00000 0.00000 -2.48077 D56 0.52193 0.00000 0.00000 -0.00000 0.00000 0.52193 D57 1.23356 0.00000 0.00001 -0.00000 0.00000 1.23357 D58 -2.04692 0.00000 0.00000 -0.00000 0.00000 -2.04692 D59 -0.20536 0.00000 0.00000 -0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 -0.00000 0.00000 -2.55785 D61 2.32220 0.00000 -0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 -0.00000 0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 -0.00000 0.00000 0.00000 3.13425 D64 -0.20960 0.00000 0.00000 -0.00000 0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 -0.00000 0.00000 -0.02242 D66 2.91692 0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 0.00000 0.00000 -0.00000 0.00000 -2.83271 D68 0.51038 0.00000 0.00000 -0.00000 0.00000 0.51038 D69 0.50699 -0.00000 -0.00000 0.00000 0.00000 0.50699 D70 -2.43310 0.00000 0.00000 -0.00000 0.00000 -2.43310 D71 -0.27126 -0.00000 -0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 -0.00000 0.00000 -0.00000 2.65368 D73 2.74442 -0.00000 -0.00000 0.00000 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-3.12919 0.00000 0.00000 -0.00000 0.00000 -3.12919 D93 3.13596 0.00000 -0.00000 -0.00000 -0.00000 3.13596 D94 -0.00442 0.00000 -0.00000 0.00000 -0.00000 -0.00442 D95 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D96 3.13837 0.00000 -0.00000 0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 -0.00000 0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D99 3.13206 -0.00000 -0.00000 0.00000 -0.00000 3.13206 D100 -0.00629 -0.00000 -0.00000 0.00000 -0.00000 -0.00629 D101 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 -0.00000 0.00000 -0.00000 3.13721 D104 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 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=-8.808355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636909 5.304888 7.292630 2 9 0 -1.112327 7.928898 3.839619 3 9 0 3.889880 9.619475 3.879518 4 8 0 3.111922 5.625456 4.902903 5 1 0 3.256001 5.387751 3.965300 6 7 0 5.261644 7.451523 0.951912 7 7 0 4.353250 6.048880 2.459979 8 7 0 4.952817 7.085688 3.083770 9 7 0 2.052645 7.543065 8.479017 10 7 0 -0.385700 9.409309 15.450017 11 6 0 4.561689 6.314307 1.182960 12 6 0 5.485893 7.911115 2.171145 13 6 0 4.938235 7.172802 4.535980 14 6 0 3.537416 6.927715 5.062589 15 6 0 2.418956 8.006989 4.925731 16 6 0 1.062357 7.512955 4.591951 17 6 0 0.117047 8.365544 4.152977 18 6 0 0.347494 9.796675 4.257176 19 6 0 1.635664 10.182246 4.203022 20 6 0 2.660476 9.346052 4.363881 21 6 0 3.072422 7.578971 6.295716 22 6 0 2.291763 6.919477 7.363195 23 6 0 1.000778 5.525859 8.868911 24 6 0 1.320360 6.766161 9.350003 25 6 0 0.952478 7.318228 10.667602 26 6 0 0.308877 6.531168 11.632050 27 6 0 -0.038639 7.064155 12.862975 28 6 0 0.260179 8.402502 13.146020 29 6 0 0.906745 9.198269 12.194222 30 6 0 1.248564 8.654617 10.965005 31 6 0 -0.097608 8.960177 14.422271 32 1 0 4.195806 5.665598 0.400370 33 1 0 6.011989 8.816030 2.438624 34 1 0 0.832099 6.462147 4.717006 35 1 0 -0.482327 10.433321 4.558877 36 1 0 3.700054 8.372173 6.689686 37 1 0 0.433129 4.738983 9.343527 38 1 0 0.080342 5.490920 11.427564 39 1 0 -0.536144 6.451661 13.606306 40 1 0 1.136086 10.233545 12.420397 41 1 0 1.748847 9.261402 10.219844 42 1 0 5.324477 8.148106 4.821102 43 1 0 5.582455 6.391195 4.947651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134882 0.000000 3 F 5.944819 5.280314 0.000000 4 O 2.826521 4.927545 4.195798 0.000000 5 H 3.701277 5.055246 4.279796 0.977938 0.000000 6 N 7.612585 7.013861 3.892638 4.854498 4.166805 7 N 5.593438 5.942256 3.870265 2.772735 1.976623 8 N 5.646326 6.169950 2.860617 2.971602 2.557200 9 N 2.567058 5.629381 5.370503 4.193791 5.144617 10 N 9.353084 11.726933 12.336985 11.738506 12.701718 11 C 6.848455 6.469868 4.318205 4.051458 3.210100 12 C 6.916408 6.805926 2.895565 4.280476 3.815596 13 C 4.689027 6.137255 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961328 1.379283 1.911734 15 C 3.676296 3.695362 2.420390 2.480407 2.912641 16 C 3.535440 2.338431 3.597204 2.803580 3.117893 17 C 4.640583 1.341720 3.985146 4.127923 4.330762 18 C 5.572497 2.407077 3.566865 5.045602 5.289917 19 C 5.773587 3.572267 2.345816 4.840817 5.066477 20 C 5.094729 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002234 4.688280 2.898307 3.849886 23 C 1.714104 5.961005 7.070972 4.494003 5.399121 24 C 2.543286 6.134677 6.683565 4.928245 5.885724 25 C 3.989038 7.159448 7.746106 6.384390 7.345326 26 C 4.700850 8.043348 9.080912 7.345665 8.292888 27 C 6.077107 9.128064 10.132395 8.680935 9.635020 28 C 6.764079 9.418979 10.026156 9.153873 10.116783 29 C 6.302155 8.688345 8.843687 8.413746 9.367721 30 C 4.985763 7.541326 7.623098 7.028300 7.981108 31 C 8.197650 10.681091 11.290897 10.584886 11.548037 32 H 7.360796 6.717681 5.275530 4.631331 3.697183 33 H 7.418276 7.314757 2.687945 4.966168 4.656104 34 H 2.936121 2.588814 4.474386 2.435612 2.755847 35 H 6.185902 2.680740 4.498895 6.012698 6.307551 36 H 3.745443 5.610560 3.080396 3.329106 4.065248 37 H 2.444487 6.546526 8.100847 5.261265 6.108587 38 H 4.422125 8.058729 9.409067 7.195817 8.110539 39 H 6.774935 9.894564 11.146081 9.473131 10.414474 40 H 7.129970 9.164961 8.994836 9.036101 9.973185 41 H 4.922917 7.118227 6.701639 6.583915 7.509728 42 H 5.271669 6.514891 2.260437 3.356464 3.553948 43 H 4.716601 6.957900 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614695 6.142385 0.000000 10 N 15.681851 14.229941 13.668323 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414429 12 C 1.322135 2.198687 1.341038 7.191099 14.596186 13 C 3.609407 2.432116 1.454894 4.900130 12.347569 14 C 4.488318 2.865574 2.438041 3.775604 11.377513 15 C 4.917382 3.695350 3.265282 3.602118 10.981493 16 C 5.557667 4.185546 4.194383 4.011342 11.117132 17 C 6.127734 5.116501 5.115262 4.810159 11.356290 18 C 6.369724 5.772518 5.471320 5.080378 11.223516 19 C 5.583394 5.244824 4.673853 5.042151 11.453308 20 C 4.690079 4.166733 3.464499 4.533714 11.497200 21 C 5.776259 4.323722 3.754439 2.409988 9.955399 22 C 7.085747 5.389730 5.042054 1.300423 8.874952 23 C 9.194674 7.251691 7.177711 2.308151 7.766239 24 C 9.302224 7.562099 7.250002 1.377838 6.863457 25 C 10.629267 8.974496 8.577372 2.459842 5.388398 26 C 11.808568 10.035758 9.744063 3.742496 4.831460 27 C 13.042871 11.337628 10.979434 4.880770 3.508986 28 C 13.214207 11.682647 11.180507 5.072719 2.596001 29 C 12.182191 10.795949 10.189899 4.225580 3.509296 30 C 10.854228 9.421486 8.848554 2.839406 4.832775 31 C 14.575602 13.091303 12.553171 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170883 33 H 2.152953 3.226296 2.128883 7.333703 14.511332 34 H 5.897090 4.202792 4.476224 4.100103 11.196711 35 H 7.409083 6.856492 6.551593 5.490643 10.939601 36 H 6.017326 4.869782 4.028287 2.569646 9.721750 37 H 10.054434 8.029098 8.069645 3.351580 7.731212 38 H 11.850280 9.949203 9.793018 4.098196 5.634811 39 H 13.955205 12.178218 11.885052 5.846544 3.488493 40 H 12.501441 11.272599 10.566412 4.859345 3.489096 41 H 10.075215 8.793106 8.119281 2.464843 5.650918 42 H 3.931895 3.305288 2.070069 4.944826 12.131389 43 H 4.146462 2.795825 2.086341 5.124150 12.451007 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622718 1.516470 0.000000 15 C 4.633013 4.123474 2.682264 1.560293 0.000000 16 C 5.030239 5.058311 3.891179 2.586489 1.481837 17 C 5.725680 5.740964 4.981283 3.820166 2.454485 18 C 6.271933 5.857475 5.295031 4.365229 2.817961 19 C 5.713436 4.910278 4.480468 3.866198 2.422313 20 C 4.787937 3.853585 3.152906 2.665627 1.472106 21 C 5.473350 4.790329 2.596710 1.470019 1.577046 22 C 6.611663 6.176017 3.880867 2.616200 2.672094 23 C 8.507384 8.406294 6.081964 4.784121 4.869897 24 C 8.798351 8.378460 6.035660 4.829426 4.724484 25 C 10.197681 9.648479 7.314657 6.184705 5.966074 26 C 11.283480 10.872648 8.496873 7.330656 7.183675 27 C 12.575693 12.064536 9.701543 8.582122 8.362330 28 C 12.883258 12.165419 9.875685 8.846306 8.508225 29 C 11.955071 11.094477 8.888425 7.933223 7.519102 30 C 10.589724 9.789777 7.559220 6.561977 6.185634 31 C 14.282472 13.504299 11.238023 10.244410 9.870457 32 H 1.080344 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872638 4.071172 4.444112 34 H 5.140153 5.498974 4.171110 2.766753 2.224459 35 H 7.335202 6.905247 6.325662 5.357362 3.799883 36 H 5.941486 4.880473 2.758629 2.181824 2.210454 37 H 9.280168 9.329304 7.023672 5.723074 5.842970 38 H 11.212152 10.989023 8.597778 7.384352 7.353472 39 H 13.429307 13.006069 10.618836 9.477110 9.300755 40 H 12.384473 11.373728 9.273000 8.416189 7.922962 41 H 9.912756 8.976099 6.844031 5.936527 5.481809 42 H 4.144966 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166775 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636026 2.650332 22 C 3.089247 4.138357 4.658949 4.589425 3.875577 23 C 4.716432 5.575376 6.319395 6.622352 6.135451 24 C 4.823208 5.569118 6.005612 6.185505 5.771756 25 C 6.079764 6.650951 6.899440 7.103531 6.838584 26 C 7.148051 7.703133 8.065593 8.383388 8.141244 27 C 8.356044 8.808060 9.037452 9.355244 9.204720 28 C 8.637528 8.994258 8.997938 9.221533 9.153014 29 C 7.788390 8.122726 7.979194 8.084480 8.025687 30 C 6.477182 6.911412 6.863759 6.943192 6.785751 31 C 10.003757 10.288735 10.209162 10.436989 10.436816 32 H 5.549827 6.165066 6.837417 6.435418 5.622491 33 H 5.552809 6.155671 6.029536 4.912420 3.901305 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477959 4.390088 4.380179 3.704264 2.727367 37 H 5.537899 6.339847 7.173462 7.582876 7.140240 38 H 7.195734 7.822048 8.368116 8.753376 8.450725 39 H 9.216298 9.667214 9.968759 10.346776 10.198936 40 H 8.288041 8.536867 8.212850 8.232708 8.247355 41 H 5.933087 6.346039 6.148473 6.087932 5.927102 42 H 4.315275 5.254617 5.273155 4.257592 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100125 4.722896 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207420 4.267474 2.792397 29 C 6.488810 5.518151 4.955111 3.765077 2.422233 30 C 5.126962 4.131829 3.774140 2.485891 1.400732 31 C 8.831631 7.726843 6.621238 5.705457 4.230391 32 H 6.299055 7.326563 9.052288 9.464427 10.893412 33 H 5.004851 6.456655 8.791249 8.601193 9.775385 34 H 2.959505 3.056483 4.259508 4.668564 6.013066 35 H 4.878540 5.282696 6.697699 6.297034 7.005640 36 H 1.085497 2.132422 4.487384 3.914014 4.948110 37 H 4.931587 3.482929 1.080120 2.212842 2.945403 38 H 6.296695 4.842547 2.719399 2.734985 2.162687 39 H 8.230267 6.869669 5.065782 4.654205 3.406305 40 H 6.950387 6.155805 5.898616 4.635087 3.406622 41 H 4.470035 3.733607 4.042142 2.677023 2.147235 42 H 2.751391 4.143563 6.477292 6.201103 7.347424 43 H 3.086804 4.116137 6.092360 6.138954 7.417137 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916714 13.236428 13.617320 12.743337 11.368025 33 H 11.057358 12.179748 12.161524 11.017319 9.768083 34 H 6.935154 8.214464 8.668353 7.962455 6.634596 35 H 8.116808 8.972524 8.855200 7.858331 6.870098 36 H 6.270274 7.334728 7.315593 6.227754 4.936388 37 H 2.909416 4.244468 5.283013 5.313756 4.315821 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611605 9.726751 9.747620 8.659220 7.390343 43 H 8.515363 9.731492 9.979240 9.069438 7.753337 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451979 4.168720 0.000000 34 H 10.064625 5.530132 6.128870 0.000000 35 H 9.980215 7.868245 7.020487 4.186041 0.000000 36 H 8.634862 6.864898 4.859381 3.970495 5.126498 37 H 6.625239 9.746611 9.768505 4.953097 7.493759 38 H 4.586467 11.771431 11.271284 6.822024 8.480730 39 H 2.674091 14.050124 13.159993 8.993990 9.884962 40 H 2.674128 13.217757 11.199088 8.582429 8.028865 41 H 4.600056 10.739623 8.883700 6.241594 6.196619 42 H 11.056261 5.194191 2.568073 4.799454 6.245794 43 H 11.341570 4.809060 3.515614 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622041 2.243452 0.000000 39 H 8.335068 4.695108 2.459673 0.000000 40 H 6.548258 6.336520 4.959113 4.301787 0.000000 41 H 4.130369 4.790753 4.296397 4.958220 2.482533 42 H 2.486074 7.483297 8.843469 10.696009 8.924179 43 H 3.240740 6.969153 8.548276 10.602510 9.506618 41 42 43 41 H 0.000000 42 H 6.570463 0.000000 43 H 7.122546 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483995981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2262 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2007 1920. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000000175 -0.000001058 2 9 0.000000116 0.000001539 0.000000059 3 9 0.000000190 0.000001309 0.000000956 4 8 0.000000010 0.000000869 -0.000000892 5 1 0.000000010 0.000001307 -0.000000972 6 7 0.000000168 0.000002610 0.000000005 7 7 0.000000050 0.000001959 -0.000000629 8 7 0.000000045 0.000001639 -0.000000081 9 7 -0.000000066 -0.000000726 -0.000000007 10 7 -0.000000183 -0.000003834 0.000000771 11 6 0.000000146 0.000002613 -0.000000537 12 6 0.000000172 0.000002027 0.000000184 13 6 0.000000070 0.000000999 -0.000000070 14 6 -0.000000031 0.000000812 -0.000000294 15 6 0.000000190 0.000000918 0.000000195 16 6 0.000000041 0.000001069 -0.000000069 17 6 0.000000043 0.000001413 0.000000298 18 6 0.000000184 0.000001305 0.000000917 19 6 0.000000163 0.000001244 0.000001164 20 6 0.000000102 0.000001219 0.000000901 21 6 0.000000064 0.000000244 0.000000031 22 6 -0.000000056 -0.000000214 -0.000000335 23 6 -0.000000119 -0.000000824 -0.000000935 24 6 -0.000000119 -0.000001088 -0.000000415 25 6 -0.000000129 -0.000001688 -0.000000154 26 6 -0.000000160 -0.000002089 -0.000000591 27 6 -0.000000211 -0.000002714 -0.000000320 28 6 -0.000000162 -0.000002826 0.000000312 29 6 -0.000000056 -0.000002352 0.000000643 30 6 -0.000000065 -0.000001872 0.000000451 31 6 -0.000000188 -0.000003352 0.000000644 32 1 0.000000117 0.000002926 -0.000000816 33 1 0.000000181 0.000001916 0.000000694 34 1 0.000000023 0.000001066 -0.000000561 35 1 0.000000182 0.000001172 0.000001256 36 1 0.000000027 0.000000035 0.000000404 37 1 -0.000000186 -0.000001069 -0.000001375 38 1 -0.000000213 -0.000001998 -0.000001027 39 1 -0.000000239 -0.000002985 -0.000000592 40 1 -0.000000069 -0.000002495 0.000001194 41 1 -0.000000043 -0.000001514 0.000000767 42 1 0.000000076 0.000000842 0.000000346 43 1 0.000000008 0.000000764 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 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 223 228 DE= -1.77D-11 DEPred=-8.81D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00086 0.00243 0.00334 0.00581 0.00761 Eigenvalues --- 0.01014 0.01332 0.01552 0.01618 0.01790 Eigenvalues --- 0.01825 0.01930 0.01951 0.02024 0.02065 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02238 0.02287 0.02351 Eigenvalues --- 0.02541 0.02549 0.02661 0.02797 0.02911 Eigenvalues --- 0.03110 0.03541 0.04074 0.05308 0.05674 Eigenvalues --- 0.05904 0.05947 0.06689 0.06874 0.07595 Eigenvalues --- 0.07927 0.08587 0.09206 0.10608 0.12425 Eigenvalues --- 0.13190 0.13839 0.14541 0.14707 0.15738 Eigenvalues --- 0.15968 0.15976 0.15998 0.16049 0.16100 Eigenvalues --- 0.16127 0.17427 0.18584 0.20298 0.20798 Eigenvalues --- 0.21969 0.22285 0.22643 0.23083 0.23480 Eigenvalues --- 0.23990 0.24286 0.24601 0.24869 0.24977 Eigenvalues --- 0.25955 0.26760 0.27131 0.27496 0.28966 Eigenvalues --- 0.30051 0.30916 0.31253 0.32008 0.32834 Eigenvalues --- 0.33148 0.34424 0.34517 0.34637 0.34943 Eigenvalues --- 0.35054 0.35297 0.35403 0.35442 0.35461 Eigenvalues --- 0.35491 0.35673 0.35707 0.35861 0.35953 Eigenvalues --- 0.36206 0.37631 0.39430 0.40593 0.42264 Eigenvalues --- 0.42536 0.45030 0.45410 0.45887 0.45980 Eigenvalues --- 0.47502 0.47817 0.48017 0.50237 0.50407 Eigenvalues --- 0.51498 0.51759 0.51963 0.52659 0.54183 Eigenvalues --- 0.55216 0.56307 0.57523 0.59919 0.62332 Eigenvalues --- 0.64967 0.69634 1.30796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 RFO step: Lambda=-3.65877556D-13. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.63140320D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 -0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 -0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11754 -0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 -0.00000 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2.07556 -0.00000 0.00000 0.00000 0.00000 2.07556 A64 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 0.00000 0.00000 2.10237 A66 2.09366 -0.00000 0.00000 0.00000 0.00000 2.09366 A67 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A72 2.10257 0.00000 0.00000 -0.00000 -0.00000 2.10257 A73 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A74 2.07822 -0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A76 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A77 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D2 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D3 -0.00945 0.00000 0.00000 0.00000 0.00000 -0.00945 D4 3.13006 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.45140 D42 -0.06865 -0.00000 0.00000 0.00000 0.00000 -0.06865 D43 0.07407 0.00000 0.00000 -0.00000 -0.00000 0.07407 D44 2.66883 -0.00000 0.00000 -0.00000 -0.00000 2.66883 D45 -2.39645 0.00000 0.00000 0.00000 0.00000 -2.39645 D46 0.19830 0.00000 0.00000 0.00000 0.00000 0.19830 D47 -2.87199 -0.00000 0.00000 -0.00000 -0.00000 -2.87199 D48 0.28457 -0.00000 0.00000 -0.00000 -0.00000 0.28457 D49 -0.28301 0.00000 0.00000 -0.00000 -0.00000 -0.28301 D50 2.87355 0.00000 0.00000 -0.00000 -0.00000 2.87355 D51 2.29676 -0.00000 0.00000 -0.00000 -0.00000 2.29676 D52 -0.82987 -0.00000 0.00000 -0.00000 -0.00000 -0.82987 D53 0.06575 0.00000 0.00000 0.00000 0.00000 0.06575 D54 3.06845 -0.00000 0.00000 -0.00000 -0.00000 3.06845 D55 -2.48077 0.00000 0.00000 0.00000 0.00000 -2.48077 D56 0.52193 -0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 0.00000 0.00000 0.00000 0.00000 1.23357 D58 -2.04692 -0.00000 0.00000 0.00000 0.00000 -2.04692 D59 -0.20536 0.00000 0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 0.00000 0.00000 -2.55785 D61 2.32220 0.00000 0.00000 0.00000 0.00000 2.32220 D62 -0.03029 0.00000 0.00000 0.00000 0.00000 -0.03029 D63 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 0.00000 0.00000 0.00000 -0.20960 D65 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 0.00000 0.00000 0.00000 0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 0.00000 0.00000 0.00000 0.00000 0.51038 D69 0.50699 -0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 0.00000 0.00000 0.00000 0.00000 -2.43310 D71 -0.27126 -0.00000 0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 0.00000 -0.00000 -0.00000 2.65368 D73 2.74442 -0.00000 0.00000 -0.00000 -0.00000 2.74442 D74 -0.25261 0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11638 0.00000 0.00000 0.00001 0.00001 -0.11638 D76 3.01204 0.00000 0.00000 0.00000 0.00000 3.01204 D77 1.20293 0.00000 0.00000 0.00001 0.00001 1.20293 D78 -1.95184 0.00000 0.00000 0.00000 0.00000 -1.95183 D79 -2.73320 0.00000 0.00000 0.00001 0.00001 -2.73319 D80 0.39522 0.00000 0.00000 0.00000 0.00000 0.39523 D81 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D82 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D83 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13055 D84 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D85 -3.04534 0.00000 0.00000 0.00002 0.00002 -3.04533 D86 0.09747 0.00000 0.00000 0.00002 0.00002 0.09749 D87 0.10316 0.00000 0.00000 0.00002 0.00002 0.10318 D88 -3.03721 0.00000 0.00000 0.00002 0.00002 -3.03719 D89 -3.13470 -0.00000 0.00000 -0.00000 -0.00000 -3.13470 D90 0.01362 0.00000 0.00000 0.00000 0.00000 0.01362 D91 0.00568 -0.00000 0.00000 0.00000 0.00000 0.00568 D92 -3.12919 0.00000 0.00000 0.00000 0.00000 -3.12919 D93 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D94 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D96 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13206 0.00000 0.00000 -0.00000 -0.00000 3.13206 D100 -0.00629 0.00000 0.00000 -0.00000 -0.00000 -0.00629 D101 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 0.00000 -0.00000 -0.00000 3.13721 D104 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.080501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636911 5.304886 7.292631 2 9 0 -1.112327 7.928912 3.839624 3 9 0 3.889884 9.619473 3.879517 4 8 0 3.111918 5.625456 4.902901 5 1 0 3.255995 5.387752 3.965297 6 7 0 5.261648 7.451519 0.951912 7 7 0 4.353244 6.048880 2.459977 8 7 0 4.952816 7.085684 3.083769 9 7 0 2.052643 7.543065 8.479016 10 7 0 -0.385705 9.409308 15.450015 11 6 0 4.561686 6.314306 1.182958 12 6 0 5.485898 7.911108 2.171145 13 6 0 4.938235 7.172797 4.535979 14 6 0 3.537414 6.927713 5.062588 15 6 0 2.418958 8.006990 4.925732 16 6 0 1.062356 7.512961 4.591953 17 6 0 0.117049 8.365554 4.152981 18 6 0 0.347500 9.796684 4.257181 19 6 0 1.635671 10.182251 4.203025 20 6 0 2.660481 9.346053 4.363883 21 6 0 3.072423 7.578969 6.295716 22 6 0 2.291763 6.919476 7.363194 23 6 0 1.000779 5.525858 8.868911 24 6 0 1.320360 6.766160 9.350003 25 6 0 0.952476 7.318228 10.667601 26 6 0 0.308894 6.531162 11.632056 27 6 0 -0.038623 7.064149 12.862981 28 6 0 0.260175 8.402502 13.146018 29 6 0 0.906724 9.198274 12.194213 30 6 0 1.248544 8.654622 10.964997 31 6 0 -0.097612 8.960177 14.422269 32 1 0 4.195800 5.665599 0.400367 33 1 0 6.011998 8.816021 2.438625 34 1 0 0.832095 6.462154 4.717007 35 1 0 -0.482318 10.433332 4.558884 36 1 0 3.700057 8.372169 6.689687 37 1 0 0.433130 4.738982 9.343528 38 1 0 0.080375 5.490909 11.427577 39 1 0 -0.536113 6.451650 13.606318 40 1 0 1.136050 10.233555 12.420383 41 1 0 1.748814 9.261412 10.219830 42 1 0 5.324479 8.148100 4.821101 43 1 0 5.582453 6.391189 4.947650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134888 0.000000 3 F 5.944821 5.280313 0.000000 4 O 2.826521 4.927546 4.195798 0.000000 5 H 3.701277 5.055248 4.279794 0.977938 0.000000 6 N 7.612586 7.013867 3.892638 4.854498 4.166805 7 N 5.593437 5.942257 3.870262 2.772734 1.976622 8 N 5.646325 6.169953 2.860616 2.971601 2.557199 9 N 2.567058 5.629376 5.370505 4.193792 5.144618 10 N 9.353084 11.726924 12.336988 11.738506 12.701719 11 C 6.848455 6.469872 4.318203 4.051458 3.210100 12 C 6.916409 6.805932 2.895566 4.280476 3.815596 13 C 4.689025 6.137256 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961328 1.379283 1.911734 15 C 3.676299 3.695362 2.420391 2.480407 2.912641 16 C 3.535445 2.338431 3.597203 2.803581 3.117894 17 C 4.640589 1.341720 3.985145 4.127924 4.330764 18 C 5.572502 2.407077 3.566865 5.045603 5.289918 19 C 5.773591 3.572267 2.345816 4.840817 5.066477 20 C 5.094732 4.064138 1.349370 3.786447 4.022643 21 C 2.868098 4.864872 3.266484 2.399522 3.204057 22 C 1.743763 5.002233 4.688281 2.898307 3.849887 23 C 1.714104 5.961008 7.070974 4.494003 5.399121 24 C 2.543286 6.134674 6.683567 4.928245 5.885724 25 C 3.989037 7.159443 7.746108 6.384390 7.345326 26 C 4.700850 8.043355 9.080915 7.345664 8.292888 27 C 6.077107 9.128068 10.132398 8.680935 9.635020 28 C 6.764079 9.418971 10.026158 9.153874 10.116783 29 C 6.302154 8.688326 8.843688 8.413747 9.367722 30 C 4.985763 7.541307 7.623099 7.028301 7.981109 31 C 8.197649 10.681083 11.290900 10.584886 11.548037 32 H 7.360797 6.717685 5.275527 4.631330 3.697182 33 H 7.418277 7.314764 2.687949 4.966168 4.656104 34 H 2.936126 2.588814 4.474386 2.435613 2.755848 35 H 6.185908 2.680740 4.498895 6.012699 6.307552 36 H 3.745442 5.610559 3.080399 3.329106 4.065248 37 H 2.444487 6.546530 8.100850 5.261265 6.108588 38 H 4.422124 8.058748 9.409070 7.195815 8.110538 39 H 6.774935 9.894576 11.146085 9.473130 10.414473 40 H 7.129970 9.164933 8.994837 9.036103 9.973186 41 H 4.922917 7.118196 6.701639 6.583917 7.509729 42 H 5.271668 6.514891 2.260438 3.356464 3.553948 43 H 4.716597 6.957901 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614695 6.142385 0.000000 10 N 15.681853 14.229941 13.668324 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414429 12 C 1.322135 2.198687 1.341038 7.191101 14.596188 13 C 3.609407 2.432116 1.454894 4.900130 12.347570 14 C 4.488319 2.865573 2.438041 3.775604 11.377514 15 C 4.917385 3.695349 3.265283 3.602116 10.981492 16 C 5.557672 4.185546 4.194385 4.011339 11.117128 17 C 6.127740 5.116502 5.115264 4.810155 11.356283 18 C 6.369730 5.772518 5.471322 5.080374 11.223510 19 C 5.583398 5.244824 4.673854 5.042149 11.453305 20 C 4.690082 4.166732 3.464500 4.533713 11.497199 21 C 5.776260 4.323721 3.754439 2.409988 9.955400 22 C 7.085748 5.389729 5.042054 1.300423 8.874952 23 C 9.194675 7.251691 7.177711 2.308151 7.766238 24 C 9.302225 7.562099 7.250002 1.377838 6.863457 25 C 10.629268 8.974495 8.577372 2.459842 5.388398 26 C 11.808569 10.035756 9.744061 3.742495 4.831460 27 C 13.042871 11.337626 10.979432 4.880769 3.508986 28 C 13.214209 11.682646 11.180508 5.072719 2.596002 29 C 12.182194 10.795950 10.189901 4.225581 3.509296 30 C 10.854230 9.421487 8.848556 2.839407 4.832775 31 C 14.575604 13.091302 12.553172 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170883 33 H 2.152953 3.226296 2.128883 7.333705 14.511336 34 H 5.897094 4.202793 4.476226 4.100100 11.196706 35 H 7.409089 6.856493 6.551595 5.490638 10.939593 36 H 6.017327 4.869781 4.028287 2.569647 9.721752 37 H 10.054435 8.029098 8.069645 3.351580 7.731211 38 H 11.850279 9.949200 9.793014 4.098194 5.634811 39 H 13.955205 12.178216 11.885049 5.846543 3.488493 40 H 12.501444 11.272600 10.566416 4.859346 3.489097 41 H 10.075218 8.793108 8.119286 2.464845 5.650918 42 H 3.931895 3.305288 2.070069 4.944827 12.131391 43 H 4.146461 2.795827 2.086341 5.124151 12.451009 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622719 1.516470 0.000000 15 C 4.633014 4.123477 2.682264 1.560293 0.000000 16 C 5.030241 5.058315 3.891179 2.586489 1.481837 17 C 5.725684 5.740970 4.981284 3.820166 2.454485 18 C 6.271935 5.857481 5.295031 4.365229 2.817961 19 C 5.713437 4.910282 4.480468 3.866198 2.422313 20 C 4.787938 3.853588 3.152906 2.665627 1.472106 21 C 5.473350 4.790330 2.596710 1.470019 1.577046 22 C 6.611664 6.176018 3.880867 2.616200 2.672094 23 C 8.507384 8.406294 6.081962 4.784121 4.869899 24 C 8.798351 8.378461 6.035660 4.829426 4.724484 25 C 10.197681 9.648481 7.314657 6.184705 5.966073 26 C 11.283479 10.872647 8.496870 7.330655 7.183677 27 C 12.575693 12.064536 9.701540 8.582121 8.362331 28 C 12.883259 12.165422 9.875686 8.846307 8.508224 29 C 11.955072 11.094481 8.888429 7.933225 7.519097 30 C 10.589724 9.789780 7.559225 6.561979 6.185630 31 C 14.282473 13.504302 11.238025 10.244411 9.870456 32 H 1.080344 3.137247 4.463871 4.874701 5.396129 33 H 3.152567 1.080367 2.872638 4.071173 4.444116 34 H 5.140156 5.498978 4.171111 2.766753 2.224459 35 H 7.335205 6.905252 6.325662 5.357362 3.799883 36 H 5.941487 4.880473 2.758628 2.181824 2.210454 37 H 9.280168 9.329305 7.023671 5.723074 5.842972 38 H 11.212151 10.989020 8.597771 7.384349 7.353477 39 H 13.429307 13.006068 10.618831 9.477108 9.300758 40 H 12.384474 11.373733 9.273007 8.416192 7.922956 41 H 9.912756 8.976104 6.844039 5.936530 5.481801 42 H 4.144966 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061907 3.636026 2.650332 22 C 3.089247 4.138356 4.658949 4.589425 3.875577 23 C 4.716434 5.575379 6.319398 6.622354 6.135453 24 C 4.823206 5.569116 6.005611 6.185505 5.771756 25 C 6.079761 6.650948 6.899437 7.103529 6.838583 26 C 7.148055 7.703139 8.065600 8.383393 8.141248 27 C 8.356046 8.808064 9.037457 9.355248 9.204723 28 C 8.637523 8.994252 8.997932 9.221530 9.153014 29 C 7.788380 8.122710 7.979179 8.084470 8.025682 30 C 6.477171 6.911396 6.863743 6.943182 6.785746 31 C 10.003753 10.288728 10.209156 10.436986 10.436815 32 H 5.549830 6.165069 6.837419 6.435419 5.622491 33 H 5.552814 6.155677 6.029543 4.912426 3.901310 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390087 4.380179 3.704264 2.727367 37 H 5.537902 6.339851 7.173466 7.582879 7.140243 38 H 7.195744 7.822063 8.368131 8.753386 8.450731 39 H 9.216304 9.667224 9.968770 10.346784 10.198940 40 H 8.288026 8.536845 8.212827 8.232692 8.247347 41 H 5.933069 6.346013 6.148445 6.087913 5.927092 42 H 4.315275 5.254617 5.273154 4.257592 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100125 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488811 5.518152 4.955110 3.765077 2.422233 30 C 5.126963 4.131830 3.774140 2.485891 1.400732 31 C 8.831632 7.726843 6.621238 5.705457 4.230392 32 H 6.299055 7.326563 9.052289 9.464427 10.893412 33 H 5.004852 6.456656 8.791250 8.601194 9.775387 34 H 2.959504 3.056482 4.259509 4.668562 6.013063 35 H 4.878540 5.282695 6.697702 6.297032 7.005636 36 H 1.085497 2.132422 4.487384 3.914014 4.948110 37 H 4.931588 3.482929 1.080120 2.212842 2.945403 38 H 6.296693 4.842545 2.719399 2.734985 2.162687 39 H 8.230266 6.869668 5.065782 4.654205 3.406304 40 H 6.950389 6.155806 5.898615 4.635087 3.406622 41 H 4.470037 3.733608 4.042141 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201103 7.347425 43 H 3.086803 4.116136 6.092358 6.138953 7.417137 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916714 13.236428 13.617320 12.743336 11.368024 33 H 11.057357 12.179749 12.161527 11.017324 9.768089 34 H 6.935157 8.214466 8.668349 7.962445 6.634586 35 H 8.116816 8.972529 8.855192 7.858310 6.870078 36 H 6.270272 7.334727 7.315595 6.227758 4.936392 37 H 2.909416 4.244467 5.283012 5.313754 4.315820 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611601 9.726749 9.747622 8.659226 7.390349 43 H 8.515356 9.731487 9.979241 9.069445 7.753345 31 32 33 34 35 31 C 0.000000 32 H 15.030015 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064621 5.530135 6.128875 0.000000 35 H 9.980207 7.868248 7.020494 4.186041 0.000000 36 H 8.634864 6.864898 4.859383 3.970495 5.126497 37 H 6.625238 9.746612 9.768506 4.953100 7.493763 38 H 4.586467 11.771431 11.271281 6.822034 8.480749 39 H 2.674091 14.050125 13.159991 8.993995 9.884975 40 H 2.674129 13.217756 11.199096 8.582415 8.028834 41 H 4.600057 10.739621 8.883708 6.241577 6.196584 42 H 11.056263 5.194191 2.568072 4.799454 6.245793 43 H 11.341571 4.809061 3.515612 4.756483 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622036 2.243454 0.000000 39 H 8.335066 4.695108 2.459674 0.000000 40 H 6.548264 6.336518 4.959113 4.301787 0.000000 41 H 4.130377 4.790752 4.296397 4.958220 2.482533 42 H 2.486074 7.483296 8.843461 10.696004 8.924188 43 H 3.240739 6.969150 8.548263 10.602501 9.506629 41 42 43 41 H 0.000000 42 H 6.570473 0.000000 43 H 7.122559 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483322515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000011 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2349 42. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000184 -0.000001057 2 9 0.000000087 0.000001547 0.000000078 3 9 0.000000243 0.000001381 0.000000971 4 8 -0.000000026 0.000000835 -0.000000888 5 1 -0.000000000 0.000001315 -0.000000956 6 7 0.000000223 0.000002729 -0.000000017 7 7 0.000000099 0.000002001 -0.000000579 8 7 0.000000127 0.000001677 -0.000000258 9 7 -0.000000032 -0.000000649 0.000000010 10 7 -0.000000168 -0.000003829 0.000000741 11 6 0.000000100 0.000002509 -0.000000458 12 6 0.000000106 0.000001993 0.000000312 13 6 0.000000118 0.000000986 -0.000000206 14 6 -0.000000068 0.000000885 -0.000000252 15 6 0.000000005 0.000000898 0.000000162 16 6 0.000000126 0.000001170 -0.000000053 17 6 0.000000174 0.000001225 0.000000285 18 6 0.000000144 0.000001312 0.000001000 19 6 0.000000299 0.000001309 0.000001175 20 6 -0.000000027 0.000001036 0.000000849 21 6 0.000000009 0.000000275 0.000000011 22 6 -0.000000046 -0.000000262 -0.000000302 23 6 -0.000000124 -0.000000868 -0.000001032 24 6 -0.000000104 -0.000001152 -0.000000419 25 6 -0.000000117 -0.000001688 -0.000000153 26 6 -0.000000189 -0.000002135 -0.000000533 27 6 -0.000000207 -0.000002599 -0.000000271 28 6 -0.000000137 -0.000002803 0.000000288 29 6 -0.000000095 -0.000002406 0.000000747 30 6 -0.000000074 -0.000001791 0.000000478 31 6 -0.000000190 -0.000003421 0.000000578 32 1 0.000000110 0.000002922 -0.000000836 33 1 0.000000171 0.000001890 0.000000670 34 1 0.000000028 0.000001101 -0.000000557 35 1 0.000000162 0.000001195 0.000001225 36 1 0.000000043 0.000000036 0.000000425 37 1 -0.000000177 -0.000001037 -0.000001384 38 1 -0.000000227 -0.000001993 -0.000001035 39 1 -0.000000255 -0.000002977 -0.000000615 40 1 -0.000000051 -0.000002514 0.000001193 41 1 -0.000000015 -0.000001515 0.000000752 42 1 0.000000076 0.000000823 0.000000359 43 1 0.000000003 0.000000771 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003829 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000029 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 223 229 DE= 4.00D-11 DEPred=-1.08D-12 R=-3.70D+01 Trust test=-3.70D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00086 0.00243 0.00334 0.00581 0.00761 Eigenvalues --- 0.01014 0.01332 0.01552 0.01618 0.01790 Eigenvalues --- 0.01825 0.01930 0.01951 0.02024 0.02065 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02238 0.02287 0.02351 Eigenvalues --- 0.02541 0.02549 0.02661 0.02797 0.02911 Eigenvalues --- 0.03110 0.03541 0.04074 0.05308 0.05674 Eigenvalues --- 0.05904 0.05947 0.06689 0.06874 0.07595 Eigenvalues --- 0.07927 0.08587 0.09206 0.10608 0.12425 Eigenvalues --- 0.13190 0.13839 0.14541 0.14707 0.15738 Eigenvalues --- 0.15968 0.15976 0.15998 0.16049 0.16100 Eigenvalues --- 0.16127 0.17427 0.18584 0.20298 0.20798 Eigenvalues --- 0.21969 0.22285 0.22643 0.23083 0.23480 Eigenvalues --- 0.23990 0.24286 0.24601 0.24869 0.24977 Eigenvalues --- 0.25955 0.26760 0.27131 0.27496 0.28966 Eigenvalues --- 0.30051 0.30916 0.31253 0.32008 0.32834 Eigenvalues --- 0.33148 0.34424 0.34517 0.34637 0.34943 Eigenvalues --- 0.35054 0.35297 0.35403 0.35442 0.35461 Eigenvalues --- 0.35491 0.35673 0.35707 0.35861 0.35953 Eigenvalues --- 0.36206 0.37631 0.39430 0.40593 0.42264 Eigenvalues --- 0.42536 0.45030 0.45410 0.45887 0.45980 Eigenvalues --- 0.47502 0.47817 0.48017 0.50237 0.50407 Eigenvalues --- 0.51498 0.51759 0.51963 0.52659 0.54183 Eigenvalues --- 0.55216 0.56307 0.57524 0.59919 0.62332 Eigenvalues --- 0.64967 0.69634 1.30796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 RFO step: Lambda=-1.24682323D-12. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.63105486D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 -0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 0.00000 0.00000 2.51790 R32 2.79262 0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 -0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 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0.00000 0.00000 2.10102 A63 2.07556 0.00000 0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A65 2.10237 -0.00000 0.00000 0.00000 0.00000 2.10237 A66 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 -0.00000 0.00000 -0.00000 -0.00000 2.09092 A69 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 A71 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 -0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 -0.00000 0.00000 -0.00000 -0.00000 2.07822 A75 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 0.00001 0.00001 3.13786 D3 -0.00945 -0.00000 0.00000 0.00000 0.00000 -0.00945 D4 3.13006 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-2.56039 D41 2.45140 0.00000 0.00000 -0.00001 -0.00001 2.45140 D42 -0.06865 0.00000 0.00000 -0.00001 -0.00001 -0.06866 D43 0.07407 -0.00000 0.00000 -0.00000 -0.00000 0.07407 D44 2.66883 -0.00000 0.00000 0.00000 0.00000 2.66883 D45 -2.39645 -0.00000 0.00000 -0.00000 -0.00000 -2.39646 D46 0.19830 -0.00000 0.00000 0.00000 0.00000 0.19830 D47 -2.87199 0.00000 0.00000 0.00000 0.00000 -2.87198 D48 0.28457 0.00000 0.00000 0.00000 0.00000 0.28457 D49 -0.28301 0.00000 0.00000 0.00000 0.00000 -0.28301 D50 2.87355 0.00000 0.00000 0.00000 0.00000 2.87355 D51 2.29676 0.00000 0.00000 0.00000 0.00000 2.29676 D52 -0.82987 0.00000 0.00000 0.00000 0.00000 -0.82987 D53 0.06575 -0.00000 0.00000 -0.00001 -0.00001 0.06575 D54 3.06845 0.00000 0.00000 -0.00000 -0.00000 3.06845 D55 -2.48077 -0.00000 0.00000 -0.00001 -0.00001 -2.48077 D56 0.52193 0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 0.00000 0.00000 -0.00001 -0.00001 1.23356 D58 -2.04692 0.00000 0.00000 -0.00000 -0.00000 -2.04692 D59 -0.20536 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0.00000 -0.00001 -0.00001 1.20292 D78 -1.95183 -0.00000 0.00000 -0.00001 -0.00001 -1.95184 D79 -2.73319 -0.00000 0.00000 -0.00001 -0.00001 -2.73320 D80 0.39523 -0.00000 0.00000 -0.00001 -0.00001 0.39522 D81 0.00873 0.00000 0.00000 -0.00000 -0.00000 0.00873 D82 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13055 0.00000 0.00000 -0.00001 -0.00001 -3.13056 D84 0.00440 -0.00000 0.00000 -0.00001 -0.00001 0.00439 D85 -3.04533 -0.00000 0.00000 -0.00008 -0.00008 -3.04541 D86 0.09749 -0.00000 0.00000 -0.00008 -0.00008 0.09741 D87 0.10318 -0.00000 0.00000 -0.00008 -0.00008 0.10310 D88 -3.03719 -0.00000 0.00000 -0.00008 -0.00008 -3.03727 D89 -3.13470 0.00000 0.00000 -0.00000 -0.00000 -3.13470 D90 0.01362 -0.00000 0.00000 -0.00001 -0.00001 0.01361 D91 0.00568 0.00000 0.00000 -0.00000 -0.00000 0.00567 D92 -3.12919 -0.00000 0.00000 -0.00001 -0.00001 -3.12920 D93 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D94 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13838 D97 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 0.00000 0.00001 0.00001 3.13207 D100 -0.00629 0.00000 0.00000 0.00001 0.00001 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00254 D105 0.00238 0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.377785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636925 5.304885 7.292635 2 9 0 -1.112328 7.928851 3.839618 3 9 0 3.889863 9.619482 3.879521 4 8 0 3.111942 5.625456 4.902912 5 1 0 3.256019 5.387749 3.965308 6 7 0 5.261630 7.451542 0.951909 7 7 0 4.353253 6.048892 2.459980 8 7 0 4.952817 7.085703 3.083768 9 7 0 2.052652 7.543065 8.479020 10 7 0 -0.385700 9.409320 15.450014 11 6 0 4.561684 6.314320 1.182960 12 6 0 5.485882 7.911135 2.171141 13 6 0 4.938240 7.172817 4.535978 14 6 0 3.537424 6.927719 5.062592 15 6 0 2.418953 8.006981 4.925731 16 6 0 1.062359 7.512933 4.591952 17 6 0 0.117041 8.365511 4.152974 18 6 0 0.347473 9.796645 4.257169 19 6 0 1.635640 10.182230 4.203015 20 6 0 2.660460 9.346045 4.363879 21 6 0 3.072425 7.578974 6.295717 22 6 0 2.291773 6.919477 7.363198 23 6 0 1.000792 5.525856 8.868915 24 6 0 1.320369 6.766159 9.350007 25 6 0 0.952482 7.318229 10.667604 26 6 0 0.308810 6.531193 11.632023 27 6 0 -0.038706 7.064182 12.862948 28 6 0 0.260181 8.402507 13.146019 29 6 0 0.906817 9.198251 12.194249 30 6 0 1.248636 8.654597 10.965033 31 6 0 -0.097607 8.960184 14.422269 32 1 0 4.195801 5.665609 0.400371 33 1 0 6.011973 8.816053 2.438617 34 1 0 0.832112 6.462123 4.717011 35 1 0 -0.482355 10.433283 4.558865 36 1 0 3.700048 8.372185 6.689684 37 1 0 0.433150 4.738975 9.343533 38 1 0 0.080214 5.490963 11.427515 39 1 0 -0.536268 6.451707 13.606256 40 1 0 1.136211 10.233511 12.420445 41 1 0 1.748972 9.261364 10.219894 42 1 0 5.324476 8.148124 4.821099 43 1 0 5.582467 6.391215 4.947647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134873 0.000000 3 F 5.944815 5.280316 0.000000 4 O 2.826521 4.927544 4.195800 0.000000 5 H 3.701275 5.055240 4.279799 0.977938 0.000000 6 N 7.612584 7.013845 3.892637 4.854500 4.166808 7 N 5.593438 5.942241 3.870264 2.772737 1.976625 8 N 5.646328 6.169943 2.860617 2.971604 2.557203 9 N 2.567058 5.629386 5.370498 4.193790 5.144616 10 N 9.353086 11.726938 12.336973 11.738505 12.701716 11 C 6.848453 6.469850 4.318203 4.051460 3.210102 12 C 6.916409 6.805917 2.895564 4.280478 3.815600 13 C 4.689031 6.137254 2.741569 2.421638 2.518333 14 C 3.349415 4.911021 2.961327 1.379283 1.911734 15 C 3.676292 3.695361 2.420390 2.480407 2.912639 16 C 3.535434 2.338431 3.597205 2.803580 3.117889 17 C 4.640576 1.341720 3.985148 4.127922 4.330757 18 C 5.572490 2.407077 3.566865 5.045601 5.289913 19 C 5.773582 3.572268 2.345816 4.840818 5.066475 20 C 5.094724 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864873 3.266478 2.399521 3.204056 22 C 1.743763 5.002235 4.688275 2.898306 3.849885 23 C 1.714104 5.960998 7.070966 4.494003 5.399119 24 C 2.543287 6.134676 6.683559 4.928245 5.885723 25 C 3.989038 7.159448 7.746098 6.384389 7.345325 26 C 4.700852 8.043299 9.080901 7.345669 8.292889 27 C 6.077109 9.128023 10.132382 8.680939 9.635021 28 C 6.764081 9.418983 10.026146 9.153873 10.116781 29 C 6.302156 8.688393 8.843681 8.413741 9.367718 30 C 4.985764 7.541379 7.623094 7.028295 7.981104 31 C 8.197652 10.681096 11.290886 10.584885 11.548035 32 H 7.360793 6.717657 5.275528 4.631332 3.697185 33 H 7.418277 7.314752 2.687946 4.966169 4.656107 34 H 2.936114 2.588814 4.474388 2.435611 2.755841 35 H 6.185896 2.680739 4.498896 6.012698 6.307547 36 H 3.745445 5.610561 3.080389 3.329106 4.065248 37 H 2.444485 6.546518 8.100841 5.261263 6.108584 38 H 4.422127 8.058638 9.409055 7.195826 8.110544 39 H 6.774937 9.894494 11.146066 9.473137 10.414476 40 H 7.129972 9.165041 8.994833 9.036094 9.973180 41 H 4.922918 7.118325 6.701640 6.583906 7.509722 42 H 5.271672 6.514893 2.260438 3.356464 3.553950 43 H 4.716607 6.957897 3.798356 2.586867 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183112 6.614693 6.142385 0.000000 10 N 15.681845 14.229938 13.668321 7.617297 0.000000 11 C 1.355206 1.320861 2.088321 7.812653 15.414423 12 C 1.322135 2.198687 1.341038 7.191098 14.596181 13 C 3.609407 2.432116 1.454894 4.900131 12.347569 14 C 4.488317 2.865573 2.438041 3.775603 11.377512 15 C 4.917376 3.695343 3.265279 3.602119 10.981491 16 C 5.557658 4.185536 4.194379 4.011345 11.117133 17 C 6.127719 5.116488 5.115255 4.810164 11.356293 18 C 6.369708 5.772505 5.471313 5.080383 11.223517 19 C 5.583381 5.244814 4.673848 5.042153 11.453304 20 C 4.690071 4.166726 3.464496 4.533713 11.497194 21 C 5.776257 4.323720 3.754439 2.409987 9.955398 22 C 7.085744 5.389728 5.042055 1.300423 8.874951 23 C 9.194672 7.251691 7.177713 2.308151 7.766242 24 C 9.302222 7.562098 7.250003 1.377838 6.863458 25 C 10.629264 8.974495 8.577372 2.459842 5.388398 26 C 11.808569 10.035762 9.744073 3.742499 4.831461 27 C 13.042870 11.337631 10.979441 4.880771 3.508986 28 C 13.214203 11.682645 11.180506 5.072719 2.596001 29 C 12.182183 10.795943 10.189889 4.225577 3.509295 30 C 10.854221 9.421480 8.848544 2.839402 4.832775 31 C 14.575597 13.091300 12.553170 6.477194 1.158007 32 H 2.151683 2.100877 3.128955 8.566359 16.170877 33 H 2.152953 3.226296 2.128882 7.333702 14.511327 34 H 5.897082 4.202784 4.476221 4.100106 11.196713 35 H 7.409066 6.856479 6.551587 5.490650 10.939605 36 H 6.017323 4.869781 4.028287 2.569645 9.721747 37 H 10.054431 8.029097 8.069646 3.351580 7.731218 38 H 11.850285 9.949213 9.793038 4.098202 5.634811 39 H 13.955206 12.178224 11.885065 5.846547 3.488494 40 H 12.501430 11.272589 10.566396 4.859341 3.489096 41 H 10.075205 8.793095 8.119262 2.464836 5.650918 42 H 3.931896 3.305288 2.070069 4.944827 12.131387 43 H 4.146462 2.795825 2.086341 5.124154 12.451012 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481600 2.537219 0.000000 14 C 4.059176 3.622718 1.516470 0.000000 15 C 4.633005 4.123470 2.682264 1.560293 0.000000 16 C 5.030226 5.058305 3.891178 2.586488 1.481837 17 C 5.725663 5.740956 4.981282 3.820165 2.454485 18 C 6.271915 5.857466 5.295030 4.365229 2.817961 19 C 5.713422 4.910270 4.480468 3.866199 2.422314 20 C 4.787928 3.853580 3.152907 2.665627 1.472106 21 C 5.473347 4.790327 2.596712 1.470018 1.577046 22 C 6.611660 6.176017 3.880869 2.616200 2.672094 23 C 8.507381 8.406294 6.081967 4.784121 4.869894 24 C 8.798348 8.378460 6.035664 4.829426 4.724483 25 C 10.197678 9.648479 7.314659 6.184705 5.966072 26 C 11.283479 10.872654 8.496891 7.330662 7.183662 27 C 12.575691 12.064541 9.701558 8.582126 8.362318 28 C 12.883254 12.165417 9.875687 8.846305 8.508224 29 C 11.955065 11.094467 8.888412 7.933217 7.519111 30 C 10.589719 9.789767 7.559206 6.561972 6.185646 31 C 14.282468 13.504296 11.238024 10.244409 9.870456 32 H 1.080344 3.137247 4.463870 4.874698 5.396118 33 H 3.152567 1.080367 2.872638 4.071172 4.444111 34 H 5.140143 5.498970 4.171109 2.766752 2.224459 35 H 7.335183 6.905238 6.325662 5.357363 3.799884 36 H 5.941484 4.880472 2.758632 2.181824 2.210454 37 H 9.280165 9.329304 7.023674 5.723073 5.842966 38 H 11.212154 10.989038 8.597810 7.384363 7.353451 39 H 13.429306 13.006078 10.618859 9.477117 9.300737 40 H 12.384466 11.373712 9.272976 8.416180 7.922979 41 H 9.912749 8.976082 6.844001 5.936516 5.481834 42 H 4.144966 2.665426 1.087058 2.177444 2.910829 43 H 3.901381 3.166776 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757729 2.368357 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635818 3.734203 4.061909 3.636027 2.650331 22 C 3.089248 4.138358 4.658950 4.589425 3.875575 23 C 4.716426 5.575370 6.319388 6.622346 6.135446 24 C 4.823206 5.569117 6.005611 6.185503 5.771752 25 C 6.079764 6.650952 6.899439 7.103528 6.838580 26 C 7.148024 7.703095 8.065553 8.383359 8.141227 27 C 8.356021 8.808028 9.037418 9.355217 9.204704 28 C 8.637528 8.994260 8.997939 9.221530 9.153010 29 C 7.788415 8.122764 7.979234 8.084505 8.025696 30 C 6.477211 6.911456 6.863805 6.943221 6.785763 31 C 10.003758 10.288738 10.209164 10.436986 10.436811 32 H 5.549812 6.165045 6.837395 6.435401 5.622480 33 H 5.552806 6.155666 6.029531 4.912416 3.901303 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162304 3.331274 36 H 3.477959 4.390089 4.380180 3.704264 2.727365 37 H 5.537894 6.339841 7.173455 7.582870 7.140235 38 H 7.195686 7.821977 8.368046 8.753327 8.450698 39 H 9.216261 9.667160 9.968703 10.346734 10.198911 40 H 8.288082 8.536932 8.212919 8.232753 8.247375 41 H 5.933142 6.346122 6.148562 6.087993 5.927132 42 H 4.315277 5.254619 5.273158 4.257596 2.956526 43 H 4.670776 5.865170 6.283221 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889512 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539727 1.475189 0.000000 26 C 6.100129 4.722899 3.020647 2.507201 1.401372 27 C 7.285099 5.974891 4.404464 3.778446 2.422092 28 C 7.450743 6.306169 5.207422 4.267475 2.792398 29 C 6.488805 5.518149 4.955115 3.765077 2.422233 30 C 5.126957 4.131827 3.774143 2.485891 1.400733 31 C 8.831630 7.726843 6.621241 5.705457 4.230392 32 H 6.299051 7.326559 9.052284 9.464423 10.893408 33 H 5.004850 6.456655 8.791249 8.601193 9.775385 34 H 2.959505 3.056483 4.259502 4.668563 6.013066 35 H 4.878544 5.282698 6.697693 6.297034 7.005641 36 H 1.085497 2.132422 4.487385 3.914014 4.948109 37 H 4.931587 3.482928 1.080120 2.212843 2.945406 38 H 6.296703 4.842553 2.719396 2.734987 2.162688 39 H 8.230272 6.869672 5.065782 4.654206 3.406305 40 H 6.950380 6.155801 5.898620 4.635087 3.406623 41 H 4.470025 3.733601 4.042145 2.677023 2.147235 42 H 2.751393 4.143565 6.477294 6.201105 7.347426 43 H 3.086807 4.116141 6.092367 6.138961 7.417144 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916708 13.236422 13.617315 12.743333 11.368022 33 H 11.057367 12.179755 12.161521 11.017307 9.768071 34 H 6.935128 8.214444 8.668355 7.962478 6.634623 35 H 8.116761 8.972483 8.855203 7.858384 6.870156 36 H 6.270284 7.334735 7.315591 6.227741 4.936374 37 H 2.909414 4.244469 5.283019 5.313763 4.315828 38 H 1.084508 2.132986 3.385666 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408941 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611623 9.726766 9.747620 8.659204 7.390326 43 H 8.515394 9.731519 9.979246 9.069421 7.753318 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451976 4.168720 0.000000 34 H 10.064627 5.530119 6.128868 0.000000 35 H 9.980220 7.868222 7.020482 4.186041 0.000000 36 H 8.634859 6.864895 4.859381 3.970495 5.126501 37 H 6.625245 9.746606 9.768505 4.953091 7.493753 38 H 4.586466 11.771426 11.271303 6.821977 8.480647 39 H 2.674091 14.050118 13.160005 8.993956 9.884894 40 H 2.674129 13.217753 11.199068 8.582467 8.028954 41 H 4.600057 10.739621 8.883679 6.241642 6.196730 42 H 11.056260 5.194191 2.568074 4.799455 6.245798 43 H 11.341575 4.809060 3.515614 4.756479 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622060 2.243442 0.000000 39 H 8.335081 4.695106 2.459673 0.000000 40 H 6.548238 6.336529 4.959113 4.301787 0.000000 41 H 4.130341 4.790762 4.296397 4.958220 2.482533 42 H 2.486077 7.483299 8.843501 10.696033 8.924150 43 H 3.240746 6.969159 8.548330 10.602551 9.506585 41 42 43 41 H 0.000000 42 H 6.570427 0.000000 43 H 7.122502 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637680 0.0618819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2488199504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000070 -0.000051 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3101 1082. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000047 -0.000000039 -0.000000980 2 9 0.000000041 0.000001517 -0.000000018 3 9 -0.000000025 0.000001234 0.000000991 4 8 0.000000054 0.000001020 -0.000000956 5 1 0.000000013 0.000001348 -0.000000951 6 7 0.000000138 0.000002506 -0.000000045 7 7 0.000000136 0.000002071 -0.000000625 8 7 -0.000000119 0.000001642 -0.000000123 9 7 -0.000000141 -0.000000718 -0.000000141 10 7 -0.000000213 -0.000003889 0.000000785 11 6 0.000000112 0.000002572 -0.000000622 12 6 0.000000196 0.000001993 0.000000400 13 6 0.000000035 0.000000993 0.000000055 14 6 0.000000028 0.000000466 -0.000000461 15 6 0.000000202 0.000001171 0.000000180 16 6 -0.000000022 0.000001024 -0.000000128 17 6 0.000000240 0.000001554 0.000000445 18 6 0.000000072 0.000001195 0.000000851 19 6 0.000000087 0.000001339 0.000001109 20 6 0.000000428 0.000001114 0.000000929 21 6 0.000000022 0.000000327 0.000000126 22 6 0.000000036 -0.000000307 -0.000000366 23 6 -0.000000121 -0.000000864 -0.000000913 24 6 -0.000000156 -0.000001107 -0.000000387 25 6 -0.000000131 -0.000001649 -0.000000165 26 6 -0.000000230 -0.000002064 -0.000000559 27 6 -0.000000167 -0.000002700 -0.000000339 28 6 -0.000000186 -0.000002862 0.000000332 29 6 -0.000000132 -0.000002376 0.000000691 30 6 -0.000000029 -0.000001910 0.000000467 31 6 -0.000000109 -0.000003250 0.000000568 32 1 0.000000131 0.000002930 -0.000000842 33 1 0.000000175 0.000001959 0.000000672 34 1 -0.000000006 0.000001037 -0.000000567 35 1 0.000000230 0.000001167 0.000001283 36 1 0.000000057 0.000000014 0.000000412 37 1 -0.000000178 -0.000001078 -0.000001325 38 1 -0.000000182 -0.000002043 -0.000001033 39 1 -0.000000194 -0.000003003 -0.000000588 40 1 -0.000000088 -0.000002485 0.000001175 41 1 -0.000000071 -0.000001505 0.000000755 42 1 0.000000082 0.000000878 0.000000315 43 1 0.000000029 0.000000777 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000062 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 144 223 230 DE= -1.82D-12 DEPred=-1.38D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00244 0.00328 0.00548 0.00761 Eigenvalues --- 0.00986 0.01329 0.01550 0.01616 0.01783 Eigenvalues --- 0.01825 0.01931 0.01952 0.02026 0.02062 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02286 0.02354 Eigenvalues --- 0.02539 0.02550 0.02658 0.02798 0.02871 Eigenvalues --- 0.03123 0.03542 0.04049 0.05307 0.05668 Eigenvalues --- 0.05906 0.05947 0.06690 0.06873 0.07594 Eigenvalues --- 0.07933 0.08573 0.09203 0.10610 0.12419 Eigenvalues --- 0.13197 0.13834 0.14541 0.14681 0.15731 Eigenvalues --- 0.15968 0.15975 0.15997 0.16049 0.16090 Eigenvalues --- 0.16128 0.17420 0.18576 0.20296 0.20798 Eigenvalues --- 0.21965 0.22279 0.22642 0.23066 0.23443 Eigenvalues --- 0.23996 0.24287 0.24606 0.24868 0.24985 Eigenvalues --- 0.25956 0.26763 0.27138 0.27485 0.28975 Eigenvalues --- 0.30051 0.30903 0.31257 0.31989 0.32826 Eigenvalues --- 0.33146 0.34417 0.34499 0.34629 0.34935 Eigenvalues --- 0.35050 0.35297 0.35404 0.35440 0.35460 Eigenvalues --- 0.35486 0.35673 0.35710 0.35864 0.35953 Eigenvalues --- 0.36206 0.37555 0.39302 0.40566 0.42277 Eigenvalues --- 0.42535 0.44835 0.45406 0.45889 0.45980 Eigenvalues --- 0.47505 0.47800 0.48015 0.50216 0.50372 Eigenvalues --- 0.51501 0.51664 0.51963 0.52638 0.54178 Eigenvalues --- 0.55208 0.56269 0.57418 0.59917 0.62057 Eigenvalues --- 0.64910 0.69460 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.95298283D-12. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.34027 0.65973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 0.00000 -0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 0.00000 2.78188 R25 2.98019 0.00000 -0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 -0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 -0.00000 0.00000 -0.00000 2.54306 R30 2.05706 -0.00000 -0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78770 -0.00000 -0.00000 0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 -0.00000 0.00000 -0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R44 2.71742 0.00000 0.00000 -0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79475 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.202362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636919 5.304884 7.292634 2 9 0 -1.112328 7.928893 3.839623 3 9 0 3.889878 9.619476 3.879519 4 8 0 3.111925 5.625456 4.902904 5 1 0 3.256002 5.387751 3.965300 6 7 0 5.261642 7.451526 0.951911 7 7 0 4.353247 6.048884 2.459977 8 7 0 4.952816 7.085690 3.083768 9 7 0 2.052645 7.543065 8.479017 10 7 0 -0.385704 9.409313 15.450014 11 6 0 4.561685 6.314311 1.182958 12 6 0 5.485893 7.911117 2.171143 13 6 0 4.938236 7.172803 4.535979 14 6 0 3.537417 6.927715 5.062589 15 6 0 2.418956 8.006988 4.925732 16 6 0 1.062357 7.512953 4.591953 17 6 0 0.117046 8.365541 4.152980 18 6 0 0.347491 9.796672 4.257177 19 6 0 1.635661 10.182244 4.203022 20 6 0 2.660475 9.346051 4.363882 21 6 0 3.072423 7.578970 6.295716 22 6 0 2.291767 6.919476 7.363196 23 6 0 1.000786 5.525855 8.868914 24 6 0 1.320363 6.766159 9.350004 25 6 0 0.952478 7.318228 10.667602 26 6 0 0.308866 6.531172 11.632045 27 6 0 -0.038651 7.064160 12.862970 28 6 0 0.260176 8.402504 13.146018 29 6 0 0.906754 9.198267 12.194224 30 6 0 1.248574 8.654614 10.965008 31 6 0 -0.097611 8.960180 14.422268 32 1 0 4.195800 5.665602 0.400368 33 1 0 6.011990 8.816031 2.438622 34 1 0 0.832100 6.462145 4.717010 35 1 0 -0.482329 10.433317 4.558878 36 1 0 3.700055 8.372173 6.689686 37 1 0 0.433141 4.738977 9.343532 38 1 0 0.080322 5.490927 11.427557 39 1 0 -0.536164 6.451669 13.606297 40 1 0 1.136102 10.233541 12.420402 41 1 0 1.748865 9.261396 10.219851 42 1 0 5.324477 8.148107 4.821100 43 1 0 5.582457 6.391197 4.947648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944819 5.280314 0.000000 4 O 2.826521 4.927545 4.195798 0.000000 5 H 3.701276 5.055245 4.279795 0.977938 0.000000 6 N 7.612586 7.013861 3.892638 4.854499 4.166806 7 N 5.593437 5.942252 3.870263 2.772735 1.976623 8 N 5.646326 6.169949 2.860616 2.971602 2.557200 9 N 2.567058 5.629378 5.370502 4.193791 5.144617 10 N 9.353085 11.726927 12.336982 11.738506 12.701718 11 C 6.848455 6.469866 4.318203 4.051459 3.210101 12 C 6.916409 6.805928 2.895566 4.280477 3.815597 13 C 4.689026 6.137255 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961327 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480407 2.912641 16 C 3.535444 2.338431 3.597204 2.803581 3.117893 17 C 4.640588 1.341720 3.985146 4.127923 4.330761 18 C 5.572502 2.407077 3.566865 5.045602 5.289916 19 C 5.773591 3.572267 2.345816 4.840817 5.066476 20 C 5.094731 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002234 4.688279 2.898307 3.849886 23 C 1.714104 5.961008 7.070972 4.494003 5.399120 24 C 2.543286 6.134675 6.683564 4.928245 5.885724 25 C 3.989038 7.159444 7.746104 6.384390 7.345326 26 C 4.700851 8.043336 9.080910 7.345666 8.292889 27 C 6.077107 9.128053 10.132392 8.680937 9.635020 28 C 6.764080 9.418974 10.026154 9.153874 10.116782 29 C 6.302155 8.688346 8.843685 8.413746 9.367721 30 C 4.985763 7.541329 7.623097 7.028299 7.981107 31 C 8.197650 10.681086 11.290895 10.584886 11.548037 32 H 7.360796 6.717677 5.275528 4.631331 3.697183 33 H 7.418277 7.314760 2.687949 4.966168 4.656105 34 H 2.936124 2.588814 4.474386 2.435612 2.755846 35 H 6.185908 2.680740 4.498895 6.012699 6.307550 36 H 3.745443 5.610560 3.080395 3.329106 4.065248 37 H 2.444486 6.546530 8.100848 5.261265 6.108587 38 H 4.422125 8.058712 9.409065 7.195819 8.110540 39 H 6.774936 9.894548 11.146079 9.473133 10.414474 40 H 7.129971 9.164967 8.994835 9.036100 9.973184 41 H 4.922918 7.118237 6.701639 6.583914 7.509726 42 H 5.271668 6.514891 2.260437 3.356464 3.553949 43 H 4.716598 6.957900 3.798356 2.586868 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614694 6.142385 0.000000 10 N 15.681851 14.229940 13.668323 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414428 12 C 1.322135 2.198687 1.341038 7.191100 14.596186 13 C 3.609407 2.432116 1.454894 4.900131 12.347570 14 C 4.488319 2.865573 2.438041 3.775604 11.377513 15 C 4.917383 3.695348 3.265282 3.602116 10.981491 16 C 5.557669 4.185544 4.194383 4.011339 11.117128 17 C 6.127734 5.116497 5.115261 4.810157 11.356285 18 C 6.369723 5.772514 5.471319 5.080376 11.223512 19 C 5.583393 5.244820 4.673852 5.042150 11.453305 20 C 4.690079 4.166730 3.464499 4.533713 11.497197 21 C 5.776260 4.323721 3.754439 2.409988 9.955399 22 C 7.085747 5.389729 5.042054 1.300423 8.874952 23 C 9.194675 7.251691 7.177711 2.308151 7.766239 24 C 9.302225 7.562099 7.250002 1.377838 6.863457 25 C 10.629267 8.974495 8.577372 2.459842 5.388398 26 C 11.808569 10.035758 9.744065 3.742496 4.831460 27 C 13.042871 11.337628 10.979435 4.880770 3.508986 28 C 13.214207 11.682646 11.180507 5.072719 2.596002 29 C 12.182191 10.795948 10.189898 4.225580 3.509296 30 C 10.854228 9.421485 8.848553 2.839406 4.832775 31 C 14.575602 13.091302 12.553172 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170881 33 H 2.152953 3.226296 2.128883 7.333705 14.511333 34 H 5.897092 4.202791 4.476225 4.100100 11.196706 35 H 7.409082 6.856488 6.551592 5.490641 10.939597 36 H 6.017326 4.869781 4.028287 2.569647 9.721751 37 H 10.054434 8.029097 8.069645 3.351580 7.731214 38 H 11.850282 9.949205 9.793022 4.098197 5.634811 39 H 13.955206 12.178219 11.885054 5.846545 3.488493 40 H 12.501439 11.272597 10.566410 4.859344 3.489096 41 H 10.075214 8.793104 8.119278 2.464842 5.650918 42 H 3.931896 3.305288 2.070069 4.944827 12.131390 43 H 4.146461 2.795826 2.086341 5.124152 12.451010 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622719 1.516470 0.000000 15 C 4.633012 4.123475 2.682264 1.560293 0.000000 16 C 5.030238 5.058313 3.891179 2.586489 1.481837 17 C 5.725678 5.740966 4.981283 3.820165 2.454485 18 C 6.271929 5.857476 5.295031 4.365229 2.817961 19 C 5.713432 4.910278 4.480468 3.866198 2.422313 20 C 4.787935 3.853586 3.152906 2.665627 1.472106 21 C 5.473350 4.790329 2.596710 1.470019 1.577046 22 C 6.611663 6.176018 3.880867 2.616200 2.672094 23 C 8.507384 8.406294 6.081963 4.784121 4.869898 24 C 8.798351 8.378461 6.035661 4.829426 4.724484 25 C 10.197681 9.648480 7.314658 6.184705 5.966072 26 C 11.283480 10.872650 8.496877 7.330658 7.183672 27 C 12.575693 12.064538 9.701546 8.582122 8.362327 28 C 12.883258 12.165420 9.875686 8.846306 8.508223 29 C 11.955070 11.094477 8.888424 7.933222 7.519101 30 C 10.589723 9.789776 7.559219 6.561977 6.185634 31 C 14.282472 13.504300 11.238024 10.244410 9.870455 32 H 1.080344 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071173 4.444115 34 H 5.140154 5.498976 4.171110 2.766753 2.224459 35 H 7.335198 6.905248 6.325662 5.357362 3.799883 36 H 5.941486 4.880473 2.758629 2.181824 2.210454 37 H 9.280168 9.329304 7.023671 5.723074 5.842971 38 H 11.212153 10.989026 8.597784 7.384354 7.353468 39 H 13.429307 13.006072 10.618840 9.477111 9.300751 40 H 12.384471 11.373726 9.272997 8.416188 7.922962 41 H 9.912754 8.976097 6.844027 5.936525 5.481811 42 H 4.144966 2.665425 1.087058 2.177443 2.910827 43 H 3.901381 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734202 4.061908 3.636027 2.650332 22 C 3.089247 4.138357 4.658950 4.589426 3.875577 23 C 4.716433 5.575379 6.319398 6.622354 6.135452 24 C 4.823206 5.569116 6.005612 6.185505 5.771755 25 C 6.079761 6.650948 6.899438 7.103529 6.838582 26 C 7.148044 7.703124 8.065585 8.383383 8.141241 27 C 8.356037 8.808051 9.037444 9.355238 9.204716 28 C 8.637524 8.994253 8.997934 9.221530 9.153012 29 C 7.788390 8.122726 7.979197 8.084481 8.025686 30 C 6.477183 6.911415 6.863763 6.943195 6.785751 31 C 10.003753 10.288730 10.209158 10.436986 10.436813 32 H 5.549825 6.165062 6.837412 6.435413 5.622488 33 H 5.552812 6.155674 6.029539 4.912423 3.901308 34 H 1.082984 2.110058 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380180 3.704265 2.727367 37 H 5.537901 6.339851 7.173466 7.582879 7.140242 38 H 7.195725 7.822035 8.368104 8.753368 8.450720 39 H 9.216289 9.667203 9.968748 10.346768 10.198931 40 H 8.288042 8.536872 8.212856 8.232711 8.247355 41 H 5.933091 6.346047 6.148483 6.087939 5.927104 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100126 4.722896 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207420 4.267475 2.792397 29 C 6.488809 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774141 2.485891 1.400733 31 C 8.831631 7.726843 6.621239 5.705457 4.230392 32 H 6.299054 7.326562 9.052288 9.464426 10.893411 33 H 5.004852 6.456656 8.791250 8.601194 9.775387 34 H 2.959504 3.056481 4.259507 4.668561 6.013062 35 H 4.878542 5.282697 6.697703 6.297034 7.005638 36 H 1.085497 2.132422 4.487384 3.914014 4.948110 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296696 4.842548 2.719398 2.734985 2.162687 39 H 8.230268 6.869669 5.065782 4.654206 3.406305 40 H 6.950386 6.155804 5.898617 4.635087 3.406622 41 H 4.470033 3.733606 4.042142 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201103 7.347425 43 H 3.086804 4.116137 6.092359 6.138956 7.417139 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916713 13.236427 13.617319 12.743335 11.368024 33 H 11.057361 12.179751 12.161525 11.017319 9.768083 34 H 6.935146 8.214457 8.668349 7.962454 6.634596 35 H 8.116799 8.972515 8.855196 7.858334 6.870103 36 H 6.270276 7.334730 7.315594 6.227753 4.936387 37 H 2.909415 4.244468 5.283015 5.313757 4.315823 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611609 9.726755 9.747621 8.659219 7.390341 43 H 8.515369 9.731498 9.979243 9.069438 7.753336 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451981 4.168720 0.000000 34 H 10.064621 5.530132 6.128873 0.000000 35 H 9.980211 7.868240 7.020490 4.186041 0.000000 36 H 8.634863 6.864897 4.859382 3.970495 5.126499 37 H 6.625240 9.746611 9.768505 4.953098 7.493765 38 H 4.586467 11.771430 11.271289 6.822014 8.480717 39 H 2.674091 14.050123 13.159996 8.993981 9.884949 40 H 2.674129 13.217755 11.199087 8.582430 8.028873 41 H 4.600057 10.739621 8.883699 6.241596 6.196631 42 H 11.056262 5.194191 2.568073 4.799454 6.245794 43 H 11.341572 4.809061 3.515612 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622044 2.243450 0.000000 39 H 8.335071 4.695108 2.459673 0.000000 40 H 6.548256 6.336522 4.959113 4.301787 0.000000 41 H 4.130366 4.790755 4.296397 4.958220 2.482533 42 H 2.486074 7.483296 8.843474 10.696014 8.924176 43 H 3.240740 6.969151 8.548285 10.602518 9.506615 41 42 43 41 H 0.000000 42 H 6.570458 0.000000 43 H 7.122541 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484346237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2485 1724. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000000165 -0.000001088 2 9 0.000000131 0.000001554 0.000000074 3 9 0.000000209 0.000001346 0.000000961 4 8 -0.000000026 0.000000908 -0.000000869 5 1 0.000000013 0.000001308 -0.000001006 6 7 0.000000154 0.000002602 0.000000050 7 7 0.000000058 0.000001944 -0.000000664 8 7 0.000000075 0.000001643 -0.000000116 9 7 -0.000000071 -0.000000730 -0.000000007 10 7 -0.000000187 -0.000003842 0.000000769 11 6 0.000000135 0.000002589 -0.000000520 12 6 0.000000180 0.000002057 0.000000190 13 6 0.000000060 0.000000991 -0.000000091 14 6 0.000000004 0.000000790 -0.000000263 15 6 0.000000111 0.000000895 0.000000213 16 6 0.000000082 0.000001088 -0.000000060 17 6 0.000000052 0.000001375 0.000000268 18 6 0.000000180 0.000001282 0.000000982 19 6 0.000000176 0.000001294 0.000001176 20 6 0.000000094 0.000001141 0.000000833 21 6 0.000000019 0.000000244 0.000000026 22 6 -0.000000035 -0.000000223 -0.000000312 23 6 -0.000000123 -0.000000848 -0.000000968 24 6 -0.000000106 -0.000001057 -0.000000395 25 6 -0.000000121 -0.000001693 -0.000000150 26 6 -0.000000154 -0.000002096 -0.000000576 27 6 -0.000000194 -0.000002674 -0.000000314 28 6 -0.000000168 -0.000002803 0.000000348 29 6 -0.000000087 -0.000002381 0.000000695 30 6 -0.000000084 -0.000001864 0.000000441 31 6 -0.000000161 -0.000003369 0.000000561 32 1 0.000000117 0.000002931 -0.000000818 33 1 0.000000179 0.000001926 0.000000687 34 1 0.000000016 0.000001051 -0.000000552 35 1 0.000000182 0.000001185 0.000001230 36 1 0.000000032 0.000000045 0.000000411 37 1 -0.000000186 -0.000001061 -0.000001367 38 1 -0.000000224 -0.000002000 -0.000001033 39 1 -0.000000252 -0.000002983 -0.000000602 40 1 -0.000000057 -0.000002498 0.000001196 41 1 -0.000000031 -0.000001516 0.000000767 42 1 0.000000085 0.000000846 0.000000343 43 1 0.000000011 0.000000767 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000011 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 223 231 DE= -4.73D-11 DEPred=-3.20D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00244 0.00328 0.00548 0.00761 Eigenvalues --- 0.00986 0.01329 0.01550 0.01616 0.01783 Eigenvalues --- 0.01825 0.01931 0.01952 0.02026 0.02062 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02286 0.02354 Eigenvalues --- 0.02539 0.02550 0.02658 0.02798 0.02871 Eigenvalues --- 0.03123 0.03542 0.04048 0.05307 0.05668 Eigenvalues --- 0.05906 0.05947 0.06690 0.06873 0.07594 Eigenvalues --- 0.07933 0.08573 0.09203 0.10610 0.12419 Eigenvalues --- 0.13197 0.13834 0.14541 0.14681 0.15731 Eigenvalues --- 0.15968 0.15975 0.15997 0.16049 0.16090 Eigenvalues --- 0.16128 0.17420 0.18576 0.20296 0.20798 Eigenvalues --- 0.21965 0.22279 0.22642 0.23066 0.23443 Eigenvalues --- 0.23996 0.24287 0.24606 0.24868 0.24985 Eigenvalues --- 0.25956 0.26763 0.27138 0.27485 0.28975 Eigenvalues --- 0.30051 0.30903 0.31257 0.31989 0.32826 Eigenvalues --- 0.33146 0.34417 0.34499 0.34629 0.34935 Eigenvalues --- 0.35050 0.35297 0.35404 0.35440 0.35460 Eigenvalues --- 0.35486 0.35673 0.35710 0.35864 0.35953 Eigenvalues --- 0.36206 0.37555 0.39302 0.40566 0.42277 Eigenvalues --- 0.42535 0.44835 0.45406 0.45889 0.45980 Eigenvalues --- 0.47505 0.47800 0.48015 0.50216 0.50372 Eigenvalues --- 0.51501 0.51663 0.51963 0.52638 0.54178 Eigenvalues --- 0.55208 0.56269 0.57418 0.59917 0.62057 Eigenvalues --- 0.64910 0.69460 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.42722940D-13. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.90456 0.09544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 -0.00000 0.00000 0.00000 2.74935 R13 2.45744 0.00000 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2.51790 R32 2.79262 -0.00000 -0.00000 0.00000 -0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 -0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R44 2.71742 0.00000 -0.00000 0.00000 -0.00000 2.71742 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 0.00000 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-0.00000 0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 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 YES Predicted change in Energy=-4.306887D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636925 5.304882 7.292636 2 9 0 -1.112328 7.928892 3.839628 3 9 0 3.889876 9.619476 3.879517 4 8 0 3.111926 5.625456 4.902903 5 1 0 3.256003 5.387751 3.965300 6 7 0 5.261640 7.451527 0.951909 7 7 0 4.353246 6.048885 2.459976 8 7 0 4.952816 7.085691 3.083767 9 7 0 2.052646 7.543065 8.479017 10 7 0 -0.385708 9.409315 15.450012 11 6 0 4.561683 6.314311 1.182957 12 6 0 5.485891 7.911117 2.171142 13 6 0 4.938236 7.172804 4.535977 14 6 0 3.537418 6.927715 5.062589 15 6 0 2.418957 8.006987 4.925733 16 6 0 1.062357 7.512952 4.591956 17 6 0 0.117046 8.365539 4.152983 18 6 0 0.347491 9.796671 4.257181 19 6 0 1.635661 10.182244 4.203024 20 6 0 2.660474 9.346050 4.363882 21 6 0 3.072425 7.578970 6.295716 22 6 0 2.291769 6.919475 7.363196 23 6 0 1.000791 5.525854 8.868915 24 6 0 1.320365 6.766159 9.350004 25 6 0 0.952478 7.318228 10.667601 26 6 0 0.308861 6.531174 11.632042 27 6 0 -0.038657 7.064162 12.862967 28 6 0 0.260174 8.402505 13.146016 29 6 0 0.906757 9.198266 12.194225 30 6 0 1.248578 8.654613 10.965009 31 6 0 -0.097615 8.960181 14.422266 32 1 0 4.195798 5.665603 0.400367 33 1 0 6.011989 8.816032 2.438620 34 1 0 0.832101 6.462144 4.717012 35 1 0 -0.482330 10.433316 4.558883 36 1 0 3.700057 8.372173 6.689686 37 1 0 0.433148 4.738975 9.343534 38 1 0 0.080313 5.490929 11.427553 39 1 0 -0.536175 6.451673 13.606292 40 1 0 1.136108 10.233539 12.420404 41 1 0 1.748874 9.261393 10.219853 42 1 0 5.324478 8.148108 4.821099 43 1 0 5.582458 6.391198 4.947647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944820 5.280314 0.000000 4 O 2.826520 4.927545 4.195798 0.000000 5 H 3.701276 5.055246 4.279795 0.977938 0.000000 6 N 7.612585 7.013863 3.892637 4.854499 4.166806 7 N 5.593437 5.942253 3.870262 2.772735 1.976623 8 N 5.646325 6.169950 2.860616 2.971602 2.557200 9 N 2.567058 5.629374 5.370502 4.193791 5.144617 10 N 9.353085 11.726919 12.336982 11.738506 12.701718 11 C 6.848454 6.469867 4.318202 4.051459 3.210100 12 C 6.916409 6.805929 2.895565 4.280477 3.815597 13 C 4.689025 6.137256 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961327 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480407 2.912641 16 C 3.535445 2.338431 3.597204 2.803581 3.117893 17 C 4.640589 1.341720 3.985146 4.127923 4.330762 18 C 5.572503 2.407077 3.566865 5.045602 5.289916 19 C 5.773591 3.572267 2.345816 4.840817 5.066476 20 C 5.094732 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002233 4.688280 2.898307 3.849886 23 C 1.714104 5.961006 7.070972 4.494003 5.399120 24 C 2.543286 6.134671 6.683565 4.928245 5.885724 25 C 3.989038 7.159438 7.746104 6.384390 7.345326 26 C 4.700851 8.043327 9.080910 7.345666 8.292889 27 C 6.077107 9.128043 10.132392 8.680937 9.635021 28 C 6.764080 9.418967 10.026154 9.153874 10.116783 29 C 6.302155 8.688343 8.843686 8.413745 9.367720 30 C 4.985764 7.541327 7.623097 7.028299 7.981107 31 C 8.197650 10.681078 11.290895 10.584886 11.548037 32 H 7.360796 6.717678 5.275527 4.631331 3.697183 33 H 7.418276 7.314762 2.687949 4.966168 4.656105 34 H 2.936125 2.588814 4.474386 2.435612 2.755847 35 H 6.185909 2.680740 4.498895 6.012699 6.307550 36 H 3.745442 5.610560 3.080396 3.329106 4.065248 37 H 2.444486 6.546530 8.100848 5.261264 6.108586 38 H 4.422125 8.058701 9.409065 7.195820 8.110541 39 H 6.774936 9.894537 11.146078 9.473133 10.414475 40 H 7.129971 9.164965 8.994835 9.036100 9.973184 41 H 4.922918 7.118238 6.701640 6.583913 7.509726 42 H 5.271667 6.514892 2.260438 3.356464 3.553949 43 H 4.716597 6.957900 3.798356 2.586868 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614694 6.142385 0.000000 10 N 15.681851 14.229940 13.668324 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414427 12 C 1.322135 2.198687 1.341038 7.191100 14.596187 13 C 3.609407 2.432116 1.454894 4.900131 12.347571 14 C 4.488319 2.865573 2.438041 3.775604 11.377513 15 C 4.917383 3.695348 3.265282 3.602115 10.981489 16 C 5.557669 4.185544 4.194384 4.011337 11.117125 17 C 6.127735 5.116498 5.115262 4.810154 11.356279 18 C 6.369724 5.772514 5.471319 5.080373 11.223506 19 C 5.583394 5.244820 4.673852 5.042148 11.453300 20 C 4.690079 4.166730 3.464499 4.533712 11.497195 21 C 5.776260 4.323721 3.754439 2.409988 9.955399 22 C 7.085747 5.389729 5.042054 1.300423 8.874952 23 C 9.194674 7.251690 7.177711 2.308151 7.766240 24 C 9.302224 7.562099 7.250002 1.377838 6.863457 25 C 10.629267 8.974495 8.577373 2.459842 5.388398 26 C 11.808570 10.035758 9.744066 3.742497 4.831460 27 C 13.042872 11.337628 10.979436 4.880770 3.508986 28 C 13.214207 11.682646 11.180508 5.072719 2.596002 29 C 12.182190 10.795947 10.189898 4.225580 3.509296 30 C 10.854227 9.421484 8.848552 2.839405 4.832775 31 C 14.575602 13.091302 12.553172 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170881 33 H 2.152953 3.226296 2.128883 7.333705 14.511334 34 H 5.897092 4.202791 4.476225 4.100098 11.196703 35 H 7.409083 6.856489 6.551593 5.490638 10.939588 36 H 6.017326 4.869781 4.028287 2.569648 9.721751 37 H 10.054434 8.029097 8.069644 3.351580 7.731214 38 H 11.850282 9.949206 9.793024 4.098197 5.634811 39 H 13.955206 12.178220 11.885056 5.846545 3.488493 40 H 12.501439 11.272596 10.566409 4.859344 3.489096 41 H 10.075214 8.793103 8.119277 2.464841 5.650918 42 H 3.931895 3.305288 2.070069 4.944828 12.131391 43 H 4.146461 2.795826 2.086341 5.124153 12.451012 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622719 1.516470 0.000000 15 C 4.633012 4.123476 2.682264 1.560293 0.000000 16 C 5.030238 5.058313 3.891179 2.586489 1.481837 17 C 5.725678 5.740967 4.981283 3.820166 2.454485 18 C 6.271930 5.857477 5.295031 4.365229 2.817961 19 C 5.713432 4.910279 4.480468 3.866198 2.422313 20 C 4.787935 3.853586 3.152906 2.665627 1.472106 21 C 5.473349 4.790329 2.596710 1.470019 1.577046 22 C 6.611663 6.176018 3.880867 2.616200 2.672094 23 C 8.507383 8.406294 6.081963 4.784121 4.869898 24 C 8.798350 8.378461 6.035662 4.829426 4.724483 25 C 10.197680 9.648481 7.314659 6.184705 5.966071 26 C 11.283479 10.872651 8.496879 7.330658 7.183670 27 C 12.575692 12.064539 9.701548 8.582123 8.362324 28 C 12.883257 12.165421 9.875688 8.846306 8.508222 29 C 11.955070 11.094477 8.888424 7.933222 7.519100 30 C 10.589722 9.789776 7.559219 6.561976 6.185634 31 C 14.282471 13.504300 11.238026 10.244410 9.870454 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872638 4.071173 4.444115 34 H 5.140154 5.498977 4.171110 2.766753 2.224459 35 H 7.335199 6.905249 6.325662 5.357362 3.799883 36 H 5.941486 4.880473 2.758629 2.181824 2.210454 37 H 9.280167 9.329304 7.023671 5.723073 5.842971 38 H 11.212153 10.989028 8.597786 7.384355 7.353466 39 H 13.429307 13.006073 10.618843 9.477112 9.300748 40 H 12.384471 11.373726 9.272997 8.416187 7.922962 41 H 9.912753 8.976096 6.844026 5.936525 5.481812 42 H 4.144966 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734202 4.061907 3.636026 2.650332 22 C 3.089246 4.138356 4.658949 4.589426 3.875577 23 C 4.716432 5.575378 6.319397 6.622354 6.135452 24 C 4.823204 5.569113 6.005609 6.185504 5.771754 25 C 6.079758 6.650944 6.899433 7.103526 6.838581 26 C 7.148039 7.703117 8.065578 8.383378 8.141239 27 C 8.356032 8.808044 9.037437 9.355233 9.204714 28 C 8.637520 8.994248 8.997928 9.221526 9.153010 29 C 7.788388 8.122724 7.979193 8.084479 8.025685 30 C 6.477182 6.911413 6.863761 6.943194 6.785751 31 C 10.003750 10.288724 10.209152 10.436982 10.436811 32 H 5.549826 6.165063 6.837412 6.435413 5.622487 33 H 5.552812 6.155675 6.029541 4.912424 3.901308 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380180 3.704264 2.727367 37 H 5.537901 6.339851 7.173466 7.582879 7.140242 38 H 7.195719 7.822026 8.368096 8.753362 8.450717 39 H 9.216284 9.667194 9.968739 10.346762 10.198928 40 H 8.288042 8.536870 8.212855 8.232710 8.247355 41 H 5.933092 6.346048 6.148484 6.087941 5.927105 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100126 4.722897 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207421 4.267475 2.792397 29 C 6.488809 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774141 2.485891 1.400732 31 C 8.831631 7.726843 6.621239 5.705457 4.230392 32 H 6.299054 7.326562 9.052288 9.464425 10.893410 33 H 5.004852 6.456656 8.791250 8.601194 9.775387 34 H 2.959504 3.056481 4.259507 4.668559 6.013059 35 H 4.878541 5.282696 6.697702 6.297030 7.005633 36 H 1.085497 2.132422 4.487384 3.914015 4.948111 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296697 4.842548 2.719398 2.734985 2.162687 39 H 8.230268 6.869669 5.065782 4.654206 3.406305 40 H 6.950386 6.155804 5.898617 4.635087 3.406622 41 H 4.470032 3.733605 4.042143 2.677023 2.147235 42 H 2.751391 4.143564 6.477291 6.201104 7.347426 43 H 3.086804 4.116137 6.092359 6.138956 7.417141 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916712 13.236426 13.617318 12.743335 11.368023 33 H 11.057362 12.179753 12.161526 11.017319 9.768083 34 H 6.935142 8.214452 8.668346 7.962452 6.634594 35 H 8.116790 8.972505 8.855189 7.858330 6.870100 36 H 6.270277 7.334731 7.315594 6.227753 4.936387 37 H 2.909415 4.244468 5.283015 5.313758 4.315823 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611611 9.726757 9.747622 8.659219 7.390341 43 H 8.515372 9.731501 9.979245 9.069438 7.753336 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064617 5.530132 6.128874 0.000000 35 H 9.980203 7.868241 7.020491 4.186041 0.000000 36 H 8.634863 6.864897 4.859383 3.970494 5.126498 37 H 6.625241 9.746610 9.768505 4.953098 7.493764 38 H 4.586466 11.771429 11.271290 6.822008 8.480706 39 H 2.674091 14.050122 13.159998 8.993975 9.884938 40 H 2.674129 13.217754 11.199087 8.582429 8.028871 41 H 4.600057 10.739621 8.883698 6.241597 6.196633 42 H 11.056264 5.194191 2.568073 4.799454 6.245794 43 H 11.341575 4.809061 3.515612 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622046 2.243449 0.000000 39 H 8.335072 4.695107 2.459673 0.000000 40 H 6.548255 6.336523 4.959113 4.301787 0.000000 41 H 4.130365 4.790756 4.296397 4.958220 2.482533 42 H 2.486074 7.483296 8.843477 10.696017 8.924175 43 H 3.240740 6.969151 8.548290 10.602522 9.506614 41 42 43 41 H 0.000000 42 H 6.570457 0.000000 43 H 7.122539 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276226 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2485116884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3014. 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 3.11D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3177 3061. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000098 -0.000000111 -0.000001062 2 9 0.000000073 0.000001535 0.000000046 3 9 0.000000160 0.000001352 0.000000990 4 8 -0.000000002 0.000000926 -0.000000878 5 1 0.000000007 0.000001300 -0.000000989 6 7 0.000000196 0.000002634 -0.000000025 7 7 0.000000099 0.000002036 -0.000000625 8 7 0.000000058 0.000001624 -0.000000182 9 7 -0.000000019 -0.000000708 -0.000000073 10 7 -0.000000176 -0.000003849 0.000000767 11 6 0.000000109 0.000002521 -0.000000483 12 6 0.000000144 0.000002032 0.000000310 13 6 0.000000047 0.000000993 -0.000000115 14 6 -0.000000020 0.000000803 -0.000000245 15 6 0.000000052 0.000000948 0.000000164 16 6 0.000000127 0.000001124 -0.000000049 17 6 0.000000157 0.000001330 0.000000319 18 6 0.000000116 0.000001259 0.000000946 19 6 0.000000221 0.000001372 0.000001166 20 6 0.000000134 0.000001010 0.000000876 21 6 0.000000014 0.000000241 0.000000024 22 6 -0.000000012 -0.000000235 -0.000000327 23 6 -0.000000146 -0.000000886 -0.000001000 24 6 -0.000000109 -0.000001111 -0.000000380 25 6 -0.000000131 -0.000001685 -0.000000136 26 6 -0.000000174 -0.000002117 -0.000000525 27 6 -0.000000154 -0.000002608 -0.000000284 28 6 -0.000000167 -0.000002804 0.000000355 29 6 -0.000000140 -0.000002410 0.000000738 30 6 -0.000000092 -0.000001807 0.000000461 31 6 -0.000000151 -0.000003398 0.000000498 32 1 0.000000120 0.000002922 -0.000000840 33 1 0.000000181 0.000001923 0.000000676 34 1 0.000000017 0.000001091 -0.000000559 35 1 0.000000180 0.000001191 0.000001225 36 1 0.000000024 0.000000023 0.000000409 37 1 -0.000000194 -0.000001058 -0.000001366 38 1 -0.000000192 -0.000002015 -0.000001027 39 1 -0.000000211 -0.000002992 -0.000000601 40 1 -0.000000085 -0.000002500 0.000001173 41 1 -0.000000056 -0.000001501 0.000000738 42 1 0.000000080 0.000000830 0.000000343 43 1 0.000000015 0.000000776 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003849 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000036 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 223 232 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00244 0.00328 0.00548 0.00761 Eigenvalues --- 0.00986 0.01329 0.01550 0.01616 0.01783 Eigenvalues --- 0.01825 0.01931 0.01952 0.02026 0.02062 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02286 0.02354 Eigenvalues --- 0.02539 0.02550 0.02658 0.02798 0.02871 Eigenvalues --- 0.03123 0.03542 0.04049 0.05307 0.05668 Eigenvalues --- 0.05906 0.05947 0.06690 0.06873 0.07594 Eigenvalues --- 0.07933 0.08573 0.09203 0.10610 0.12419 Eigenvalues --- 0.13197 0.13834 0.14541 0.14681 0.15731 Eigenvalues --- 0.15968 0.15975 0.15997 0.16049 0.16090 Eigenvalues --- 0.16128 0.17420 0.18576 0.20296 0.20798 Eigenvalues --- 0.21965 0.22279 0.22642 0.23066 0.23443 Eigenvalues --- 0.23996 0.24287 0.24606 0.24868 0.24985 Eigenvalues --- 0.25956 0.26763 0.27138 0.27485 0.28975 Eigenvalues --- 0.30051 0.30903 0.31257 0.31989 0.32826 Eigenvalues --- 0.33146 0.34417 0.34498 0.34629 0.34935 Eigenvalues --- 0.35050 0.35297 0.35404 0.35440 0.35460 Eigenvalues --- 0.35486 0.35673 0.35710 0.35864 0.35953 Eigenvalues --- 0.36206 0.37555 0.39301 0.40566 0.42277 Eigenvalues --- 0.42535 0.44835 0.45406 0.45889 0.45980 Eigenvalues --- 0.47505 0.47800 0.48015 0.50216 0.50372 Eigenvalues --- 0.51501 0.51663 0.51963 0.52638 0.54178 Eigenvalues --- 0.55208 0.56269 0.57418 0.59917 0.62057 Eigenvalues --- 0.64910 0.69460 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.74476589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09057 0.90943 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 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 -0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74635 0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54306 0.00000 0.00000 -0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 0.00000 0.00000 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-0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 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=-3.269819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636923 5.304883 7.292635 2 9 0 -1.112328 7.928895 3.839628 3 9 0 3.889878 9.619475 3.879518 4 8 0 3.111925 5.625456 4.902903 5 1 0 3.256002 5.387751 3.965299 6 7 0 5.261641 7.451526 0.951910 7 7 0 4.353245 6.048884 2.459976 8 7 0 4.952816 7.085690 3.083767 9 7 0 2.052646 7.543065 8.479017 10 7 0 -0.385708 9.409314 15.450012 11 6 0 4.561683 6.314311 1.182957 12 6 0 5.485892 7.911116 2.171142 13 6 0 4.938236 7.172803 4.535978 14 6 0 3.537417 6.927715 5.062589 15 6 0 2.418957 8.006988 4.925733 16 6 0 1.062357 7.512953 4.591955 17 6 0 0.117047 8.365542 4.152983 18 6 0 0.347492 9.796673 4.257181 19 6 0 1.635662 10.182245 4.203024 20 6 0 2.660475 9.346051 4.363883 21 6 0 3.072425 7.578970 6.295716 22 6 0 2.291769 6.919475 7.363196 23 6 0 1.000790 5.525854 8.868915 24 6 0 1.320364 6.766159 9.350004 25 6 0 0.952478 7.318228 10.667602 26 6 0 0.308866 6.531172 11.632044 27 6 0 -0.038652 7.064160 12.862969 28 6 0 0.260174 8.402504 13.146017 29 6 0 0.906752 9.198267 12.194223 30 6 0 1.248573 8.654614 10.965007 31 6 0 -0.097615 8.960181 14.422266 32 1 0 4.195797 5.665603 0.400367 33 1 0 6.011991 8.816030 2.438621 34 1 0 0.832100 6.462145 4.717012 35 1 0 -0.482328 10.433318 4.558883 36 1 0 3.700057 8.372173 6.689686 37 1 0 0.433145 4.738976 9.343533 38 1 0 0.080323 5.490926 11.427556 39 1 0 -0.536166 6.451670 13.606296 40 1 0 1.136099 10.233541 12.420401 41 1 0 1.748865 9.261396 10.219850 42 1 0 5.324478 8.148107 4.821099 43 1 0 5.582457 6.391196 4.947647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944820 5.280314 0.000000 4 O 2.826520 4.927545 4.195798 0.000000 5 H 3.701276 5.055246 4.279795 0.977938 0.000000 6 N 7.612585 7.013863 3.892638 4.854499 4.166806 7 N 5.593437 5.942253 3.870262 2.772735 1.976623 8 N 5.646325 6.169950 2.860616 2.971602 2.557200 9 N 2.567058 5.629375 5.370502 4.193791 5.144617 10 N 9.353085 11.726920 12.336983 11.738506 12.701718 11 C 6.848455 6.469867 4.318202 4.051459 3.210100 12 C 6.916409 6.805929 2.895566 4.280477 3.815597 13 C 4.689025 6.137256 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961327 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480407 2.912641 16 C 3.535445 2.338431 3.597204 2.803581 3.117893 17 C 4.640590 1.341720 3.985146 4.127923 4.330762 18 C 5.572503 2.407077 3.566865 5.045602 5.289916 19 C 5.773592 3.572267 2.345816 4.840817 5.066476 20 C 5.094732 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266482 2.399522 3.204057 22 C 1.743763 5.002233 4.688280 2.898307 3.849886 23 C 1.714104 5.961007 7.070972 4.494003 5.399120 24 C 2.543286 6.134672 6.683565 4.928245 5.885724 25 C 3.989038 7.159439 7.746105 6.384390 7.345326 26 C 4.700851 8.043332 9.080910 7.345666 8.292889 27 C 6.077107 9.128047 10.132393 8.680937 9.635021 28 C 6.764080 9.418967 10.026154 9.153874 10.116783 29 C 6.302155 8.688340 8.843686 8.413746 9.367721 30 C 4.985763 7.541324 7.623097 7.028299 7.981107 31 C 8.197650 10.681079 11.290895 10.584886 11.548037 32 H 7.360796 6.717678 5.275527 4.631331 3.697183 33 H 7.418276 7.314762 2.687949 4.966168 4.656105 34 H 2.936125 2.588814 4.474386 2.435612 2.755847 35 H 6.185910 2.680739 4.498895 6.012699 6.307550 36 H 3.745442 5.610560 3.080396 3.329106 4.065248 37 H 2.444486 6.546530 8.100848 5.261264 6.108586 38 H 4.422125 8.058708 9.409065 7.195819 8.110540 39 H 6.774936 9.894543 11.146079 9.473133 10.414474 40 H 7.129971 9.164960 8.994835 9.036101 9.973184 41 H 4.922918 7.118232 6.701639 6.583914 7.509726 42 H 5.271667 6.514892 2.260438 3.356464 3.553949 43 H 4.716597 6.957900 3.798356 2.586868 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614694 6.142385 0.000000 10 N 15.681851 14.229940 13.668324 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812656 15.414427 12 C 1.322135 2.198687 1.341038 7.191100 14.596187 13 C 3.609407 2.432116 1.454894 4.900131 12.347571 14 C 4.488319 2.865573 2.438041 3.775604 11.377514 15 C 4.917383 3.695348 3.265282 3.602115 10.981490 16 C 5.557670 4.185544 4.194384 4.011337 11.117125 17 C 6.127736 5.116498 5.115262 4.810154 11.356280 18 C 6.369724 5.772514 5.471319 5.080374 11.223507 19 C 5.583394 5.244820 4.673852 5.042149 11.453301 20 C 4.690080 4.166730 3.464499 4.533712 11.497195 21 C 5.776260 4.323721 3.754439 2.409988 9.955399 22 C 7.085747 5.389729 5.042054 1.300423 8.874952 23 C 9.194674 7.251690 7.177711 2.308151 7.766239 24 C 9.302225 7.562098 7.250002 1.377838 6.863457 25 C 10.629267 8.974495 8.577373 2.459842 5.388398 26 C 11.808569 10.035758 9.744065 3.742496 4.831460 27 C 13.042872 11.337628 10.979436 4.880770 3.508986 28 C 13.214207 11.682646 11.180508 5.072719 2.596002 29 C 12.182191 10.795948 10.189898 4.225580 3.509296 30 C 10.854228 9.421485 8.848553 2.839406 4.832775 31 C 14.575602 13.091302 12.553172 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170881 33 H 2.152953 3.226296 2.128883 7.333705 14.511335 34 H 5.897093 4.202792 4.476225 4.100098 11.196703 35 H 7.409083 6.856488 6.551593 5.490638 10.939590 36 H 6.017326 4.869781 4.028287 2.569647 9.721752 37 H 10.054434 8.029097 8.069644 3.351580 7.731214 38 H 11.850282 9.949205 9.793022 4.098197 5.634811 39 H 13.955206 12.178219 11.885055 5.846545 3.488493 40 H 12.501440 11.272597 10.566410 4.859344 3.489096 41 H 10.075214 8.793104 8.119278 2.464842 5.650918 42 H 3.931895 3.305288 2.070069 4.944828 12.131391 43 H 4.146461 2.795826 2.086341 5.124153 12.451012 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622719 1.516470 0.000000 15 C 4.633012 4.123476 2.682264 1.560293 0.000000 16 C 5.030238 5.058313 3.891179 2.586489 1.481837 17 C 5.725678 5.740967 4.981283 3.820166 2.454485 18 C 6.271930 5.857477 5.295031 4.365229 2.817961 19 C 5.713433 4.910279 4.480468 3.866198 2.422313 20 C 4.787935 3.853587 3.152906 2.665627 1.472106 21 C 5.473350 4.790329 2.596710 1.470019 1.577046 22 C 6.611663 6.176018 3.880867 2.616200 2.672094 23 C 8.507383 8.406294 6.081963 4.784121 4.869898 24 C 8.798350 8.378461 6.035661 4.829426 4.724483 25 C 10.197680 9.648481 7.314658 6.184705 5.966071 26 C 11.283479 10.872650 8.496877 7.330658 7.183671 27 C 12.575692 12.064539 9.701547 8.582123 8.362325 28 C 12.883257 12.165421 9.875688 8.846306 8.508222 29 C 11.955070 11.094478 8.888425 7.933222 7.519099 30 C 10.589723 9.789777 7.559220 6.561977 6.185633 31 C 14.282471 13.504300 11.238026 10.244410 9.870454 32 H 1.080344 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071173 4.444116 34 H 5.140154 5.498977 4.171110 2.766753 2.224459 35 H 7.335199 6.905249 6.325662 5.357362 3.799883 36 H 5.941486 4.880473 2.758629 2.181824 2.210454 37 H 9.280167 9.329304 7.023671 5.723074 5.842971 38 H 11.212153 10.989027 8.597784 7.384354 7.353468 39 H 13.429307 13.006072 10.618841 9.477111 9.300750 40 H 12.384471 11.373727 9.272998 8.416188 7.922961 41 H 9.912754 8.976098 6.844028 5.936525 5.481810 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734202 4.061908 3.636026 2.650332 22 C 3.089246 4.138356 4.658949 4.589426 3.875577 23 C 4.716433 5.575378 6.319397 6.622354 6.135452 24 C 4.823204 5.569114 6.005610 6.185504 5.771754 25 C 6.079759 6.650945 6.899434 7.103527 6.838581 26 C 7.148041 7.703121 8.065581 8.383381 8.141240 27 C 8.356034 8.808047 9.037440 9.355236 9.204715 28 C 8.637521 8.994249 8.997929 9.221527 9.153011 29 C 7.788387 8.122722 7.979191 8.084478 8.025685 30 C 6.477180 6.911410 6.863759 6.943192 6.785750 31 C 10.003750 10.288725 10.209153 10.436983 10.436812 32 H 5.549826 6.165063 6.837412 6.435413 5.622487 33 H 5.552813 6.155676 6.029541 4.912424 3.901309 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380180 3.704265 2.727367 37 H 5.537901 6.339851 7.173466 7.582880 7.140242 38 H 7.195723 7.822032 8.368101 8.753366 8.450719 39 H 9.216287 9.667198 9.968744 10.346766 10.198930 40 H 8.288039 8.536866 8.212851 8.232708 8.247354 41 H 5.933089 6.346043 6.148479 6.087937 5.927103 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100126 4.722896 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207420 4.267475 2.792397 29 C 6.488809 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774141 2.485891 1.400732 31 C 8.831631 7.726843 6.621239 5.705457 4.230392 32 H 6.299054 7.326562 9.052288 9.464425 10.893411 33 H 5.004852 6.456656 8.791250 8.601194 9.775387 34 H 2.959504 3.056480 4.259507 4.668559 6.013060 35 H 4.878541 5.282696 6.697703 6.297031 7.005634 36 H 1.085497 2.132422 4.487384 3.914015 4.948111 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296696 4.842548 2.719398 2.734985 2.162687 39 H 8.230268 6.869669 5.065782 4.654206 3.406305 40 H 6.950386 6.155804 5.898617 4.635087 3.406622 41 H 4.470033 3.733606 4.042142 2.677023 2.147235 42 H 2.751391 4.143564 6.477291 6.201104 7.347426 43 H 3.086804 4.116137 6.092359 6.138956 7.417140 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916712 13.236426 13.617318 12.743335 11.368023 33 H 11.057362 12.179752 12.161526 11.017320 9.768084 34 H 6.935143 8.214454 8.668346 7.962451 6.634593 35 H 8.116795 8.972510 8.855190 7.858328 6.870098 36 H 6.270277 7.334730 7.315594 6.227753 4.936387 37 H 2.909415 4.244468 5.283014 5.313757 4.315823 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611610 9.726756 9.747622 8.659220 7.390342 43 H 8.515370 9.731499 9.979245 9.069439 7.753337 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064617 5.530132 6.128875 0.000000 35 H 9.980204 7.868241 7.020492 4.186041 0.000000 36 H 8.634863 6.864897 4.859383 3.970494 5.126499 37 H 6.625240 9.746610 9.768505 4.953098 7.493765 38 H 4.586467 11.771430 11.271289 6.822012 8.480713 39 H 2.674091 14.050123 13.159997 8.993978 9.884944 40 H 2.674129 13.217754 11.199088 8.582426 8.028866 41 H 4.600057 10.739621 8.883700 6.241594 6.196626 42 H 11.056264 5.194191 2.568073 4.799454 6.245794 43 H 11.341574 4.809061 3.515612 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622045 2.243450 0.000000 39 H 8.335071 4.695107 2.459673 0.000000 40 H 6.548257 6.336522 4.959113 4.301787 0.000000 41 H 4.130367 4.790755 4.296397 4.958220 2.482533 42 H 2.486074 7.483296 8.843475 10.696015 8.924177 43 H 3.240740 6.969151 8.548286 10.602519 9.506617 41 42 43 41 H 0.000000 42 H 6.570459 0.000000 43 H 7.122542 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276226 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484918749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2101 1823. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2660 2457. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000049 -0.000000052 -0.000001035 2 9 -0.000000005 0.000001518 0.000000031 3 9 0.000000054 0.000001345 0.000001016 4 8 0.000000023 0.000000938 -0.000000895 5 1 -0.000000004 0.000001294 -0.000000968 6 7 0.000000193 0.000002683 -0.000000090 7 7 0.000000163 0.000002094 -0.000000602 8 7 0.000000060 0.000001589 -0.000000242 9 7 -0.000000000 -0.000000682 -0.000000175 10 7 -0.000000188 -0.000003830 0.000000781 11 6 0.000000061 0.000002450 -0.000000448 12 6 0.000000131 0.000002031 0.000000424 13 6 0.000000040 0.000000995 -0.000000127 14 6 -0.000000041 0.000000849 -0.000000217 15 6 -0.000000006 0.000000978 0.000000108 16 6 0.000000185 0.000001142 -0.000000036 17 6 0.000000245 0.000001260 0.000000367 18 6 0.000000016 0.000001251 0.000000946 19 6 0.000000299 0.000001463 0.000001137 20 6 0.000000258 0.000000893 0.000000895 21 6 0.000000003 0.000000218 0.000000045 22 6 0.000000012 -0.000000242 -0.000000367 23 6 -0.000000140 -0.000000932 -0.000001017 24 6 -0.000000157 -0.000001137 -0.000000335 25 6 -0.000000124 -0.000001673 -0.000000138 26 6 -0.000000284 -0.000002108 -0.000000500 27 6 -0.000000222 -0.000002495 -0.000000301 28 6 -0.000000176 -0.000002782 0.000000391 29 6 -0.000000104 -0.000002486 0.000000839 30 6 -0.000000003 -0.000001784 0.000000525 31 6 -0.000000109 -0.000003470 0.000000361 32 1 0.000000118 0.000002920 -0.000000859 33 1 0.000000181 0.000001924 0.000000663 34 1 0.000000018 0.000001138 -0.000000571 35 1 0.000000171 0.000001203 0.000001236 36 1 0.000000008 0.000000003 0.000000397 37 1 -0.000000193 -0.000001070 -0.000001349 38 1 -0.000000246 -0.000002009 -0.000001059 39 1 -0.000000263 -0.000002974 -0.000000645 40 1 -0.000000027 -0.000002531 0.000001180 41 1 0.000000008 -0.000001518 0.000000748 42 1 0.000000076 0.000000812 0.000000343 43 1 0.000000017 0.000000785 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000067 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 223 233 DE= -7.28D-12 DEPred=-3.27D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00244 0.00328 0.00548 0.00761 Eigenvalues --- 0.00986 0.01329 0.01550 0.01616 0.01783 Eigenvalues --- 0.01825 0.01931 0.01952 0.02026 0.02062 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02286 0.02354 Eigenvalues --- 0.02539 0.02550 0.02658 0.02798 0.02871 Eigenvalues --- 0.03123 0.03542 0.04048 0.05307 0.05668 Eigenvalues --- 0.05906 0.05947 0.06690 0.06873 0.07594 Eigenvalues --- 0.07933 0.08573 0.09203 0.10610 0.12419 Eigenvalues --- 0.13197 0.13834 0.14541 0.14681 0.15731 Eigenvalues --- 0.15968 0.15975 0.15997 0.16049 0.16090 Eigenvalues --- 0.16128 0.17420 0.18576 0.20296 0.20798 Eigenvalues --- 0.21965 0.22279 0.22642 0.23067 0.23443 Eigenvalues --- 0.23996 0.24287 0.24606 0.24868 0.24985 Eigenvalues --- 0.25956 0.26763 0.27138 0.27485 0.28975 Eigenvalues --- 0.30051 0.30903 0.31257 0.31989 0.32826 Eigenvalues --- 0.33146 0.34417 0.34499 0.34629 0.34935 Eigenvalues --- 0.35050 0.35297 0.35404 0.35440 0.35460 Eigenvalues --- 0.35486 0.35673 0.35710 0.35864 0.35953 Eigenvalues --- 0.36206 0.37555 0.39302 0.40566 0.42277 Eigenvalues --- 0.42535 0.44835 0.45406 0.45889 0.45980 Eigenvalues --- 0.47505 0.47800 0.48015 0.50216 0.50372 Eigenvalues --- 0.51501 0.51664 0.51963 0.52638 0.54178 Eigenvalues --- 0.55208 0.56269 0.57418 0.59917 0.62058 Eigenvalues --- 0.64910 0.69460 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.15657693D-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: 0.34553 0.65447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 -0.00000 -0.00000 2.45744 R14 2.60374 0.00000 0.00000 0.00000 0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 -0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 0.00000 2.98019 R26 2.54462 -0.00000 -0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 0.00000 -0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 0.00000 -0.00000 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-0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 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 0.000004 0.000004 NO Predicted change in Energy=-3.988120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636920 5.304884 7.292635 2 9 0 -1.112327 7.928890 3.839618 3 9 0 3.889877 9.619476 3.879521 4 8 0 3.111925 5.625456 4.902904 5 1 0 3.256002 5.387752 3.965301 6 7 0 5.261644 7.451526 0.951912 7 7 0 4.353245 6.048886 2.459978 8 7 0 4.952816 7.085691 3.083769 9 7 0 2.052644 7.543066 8.479017 10 7 0 -0.385700 9.409311 15.450016 11 6 0 4.561685 6.314312 1.182959 12 6 0 5.485894 7.911117 2.171144 13 6 0 4.938235 7.172804 4.535979 14 6 0 3.537416 6.927716 5.062589 15 6 0 2.418955 8.006988 4.925732 16 6 0 1.062356 7.512952 4.591953 17 6 0 0.117046 8.365539 4.152976 18 6 0 0.347490 9.796671 4.257171 19 6 0 1.635660 10.182244 4.203018 20 6 0 2.660473 9.346051 4.363881 21 6 0 3.072422 7.578971 6.295716 22 6 0 2.291766 6.919476 7.363196 23 6 0 1.000787 5.525855 8.868915 24 6 0 1.320363 6.766160 9.350005 25 6 0 0.952478 7.318228 10.667603 26 6 0 0.308863 6.531173 11.632045 27 6 0 -0.038653 7.064161 12.862970 28 6 0 0.260178 8.402503 13.146019 29 6 0 0.906757 9.198266 12.194226 30 6 0 1.248577 8.654613 10.965010 31 6 0 -0.097609 8.960179 14.422270 32 1 0 4.195800 5.665604 0.400368 33 1 0 6.011992 8.816030 2.438624 34 1 0 0.832099 6.462145 4.717011 35 1 0 -0.482331 10.433316 4.558868 36 1 0 3.700053 8.372174 6.689686 37 1 0 0.433143 4.738976 9.343533 38 1 0 0.080316 5.490928 11.427555 39 1 0 -0.536168 6.451670 13.606296 40 1 0 1.136108 10.233539 12.420406 41 1 0 1.748870 9.261395 10.219853 42 1 0 5.324476 8.148108 4.821101 43 1 0 5.582456 6.391198 4.947649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134890 0.000000 3 F 5.944819 5.280315 0.000000 4 O 2.826520 4.927544 4.195798 0.000000 5 H 3.701276 5.055243 4.279795 0.977938 0.000000 6 N 7.612586 7.013860 3.892640 4.854499 4.166807 7 N 5.593437 5.942248 3.870262 2.772735 1.976623 8 N 5.646326 6.169947 2.860616 2.971602 2.557200 9 N 2.567058 5.629380 5.370500 4.193791 5.144617 10 N 9.353085 11.726934 12.336981 11.738506 12.701718 11 C 6.848455 6.469862 4.318204 4.051459 3.210101 12 C 6.916409 6.805927 2.895567 4.280477 3.815598 13 C 4.689025 6.137254 2.741568 2.421638 2.518332 14 C 3.349414 4.911020 2.961326 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480408 2.912641 16 C 3.535445 2.338431 3.597204 2.803580 3.117892 17 C 4.640591 1.341720 3.985146 4.127922 4.330760 18 C 5.572505 2.407077 3.566865 5.045602 5.289914 19 C 5.773593 3.572268 2.345816 4.840817 5.066475 20 C 5.094731 4.064138 1.349371 3.786446 4.022642 21 C 2.868098 4.864873 3.266480 2.399522 3.204057 22 C 1.743763 5.002236 4.688278 2.898307 3.849886 23 C 1.714104 5.961011 7.070971 4.494003 5.399120 24 C 2.543286 6.134679 6.683563 4.928245 5.885724 25 C 3.989038 7.159448 7.746103 6.384390 7.345326 26 C 4.700851 8.043339 9.080909 7.345666 8.292889 27 C 6.077107 9.128057 10.132391 8.680936 9.635020 28 C 6.764080 9.418980 10.026152 9.153873 10.116782 29 C 6.302155 8.688354 8.843684 8.413745 9.367720 30 C 4.985764 7.541336 7.623096 7.028299 7.981107 31 C 8.197650 10.681092 11.290893 10.584886 11.548036 32 H 7.360796 6.717672 5.275528 4.631331 3.697183 33 H 7.418277 7.314761 2.687951 4.966169 4.656106 34 H 2.936124 2.588814 4.474387 2.435612 2.755847 35 H 6.185913 2.680739 4.498895 6.012699 6.307549 36 H 3.745442 5.610561 3.080393 3.329106 4.065247 37 H 2.444486 6.546535 8.100847 5.261264 6.108586 38 H 4.422125 8.058712 9.409064 7.195819 8.110540 39 H 6.774936 9.894551 11.146077 9.473133 10.414474 40 H 7.129971 9.164976 8.994833 9.036100 9.973184 41 H 4.922918 7.118245 6.701638 6.583913 7.509726 42 H 5.271667 6.514891 2.260436 3.356464 3.553948 43 H 4.716597 6.957898 3.798355 2.586868 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614694 6.142385 0.000000 10 N 15.681851 14.229939 13.668323 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414427 12 C 1.322135 2.198687 1.341038 7.191100 14.596186 13 C 3.609407 2.432116 1.454894 4.900130 12.347569 14 C 4.488319 2.865573 2.438041 3.775603 11.377513 15 C 4.917384 3.695347 3.265282 3.602116 10.981492 16 C 5.557669 4.185542 4.194382 4.011339 11.117131 17 C 6.127733 5.116494 5.115259 4.810159 11.356291 18 C 6.369721 5.772510 5.471316 5.080381 11.223520 19 C 5.583392 5.244817 4.673850 5.042153 11.453310 20 C 4.690079 4.166728 3.464498 4.533713 11.497198 21 C 5.776260 4.323720 3.754439 2.409987 9.955399 22 C 7.085747 5.389728 5.042054 1.300423 8.874952 23 C 9.194675 7.251690 7.177711 2.308151 7.766240 24 C 9.302225 7.562098 7.250002 1.377838 6.863457 25 C 10.629267 8.974495 8.577372 2.459842 5.388398 26 C 11.808570 10.035758 9.744065 3.742497 4.831460 27 C 13.042872 11.337628 10.979435 4.880770 3.508986 28 C 13.214208 11.682645 11.180507 5.072719 2.596001 29 C 12.182191 10.795947 10.189897 4.225580 3.509296 30 C 10.854228 9.421484 8.848552 2.839406 4.832775 31 C 14.575602 13.091301 12.553171 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170881 33 H 2.152953 3.226296 2.128883 7.333705 14.511333 34 H 5.897093 4.202791 4.476225 4.100099 11.196706 35 H 7.409079 6.856484 6.551590 5.490648 10.939609 36 H 6.017326 4.869780 4.028286 2.569647 9.721750 37 H 10.054435 8.029097 8.069644 3.351580 7.731214 38 H 11.850283 9.949205 9.793022 4.098197 5.634811 39 H 13.955206 12.178219 11.885054 5.846545 3.488493 40 H 12.501440 11.272596 10.566409 4.859344 3.489096 41 H 10.075214 8.793103 8.119277 2.464842 5.650918 42 H 3.931896 3.305288 2.070069 4.944827 12.131388 43 H 4.146461 2.795826 2.086341 5.124152 12.451009 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633012 4.123476 2.682264 1.560293 0.000000 16 C 5.030237 5.058313 3.891178 2.586488 1.481837 17 C 5.725674 5.740965 4.981282 3.820165 2.454485 18 C 6.271925 5.857475 5.295030 4.365229 2.817961 19 C 5.713429 4.910278 4.480468 3.866199 2.422314 20 C 4.787934 3.853587 3.152906 2.665627 1.472106 21 C 5.473349 4.790330 2.596710 1.470018 1.577046 22 C 6.611663 6.176018 3.880867 2.616200 2.672094 23 C 8.507384 8.406294 6.081963 4.784121 4.869899 24 C 8.798350 8.378461 6.035661 4.829426 4.724484 25 C 10.197680 9.648481 7.314657 6.184705 5.966073 26 C 11.283480 10.872650 8.496877 7.330658 7.183672 27 C 12.575692 12.064538 9.701546 8.582122 8.362327 28 C 12.883257 12.165420 9.875686 8.846306 8.508224 29 C 11.955070 11.094477 8.888423 7.933222 7.519102 30 C 10.589723 9.789776 7.559218 6.561976 6.185635 31 C 14.282471 13.504300 11.238023 10.244410 9.870456 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872638 4.071174 4.444117 34 H 5.140154 5.498978 4.171110 2.766752 2.224459 35 H 7.335193 6.905246 6.325662 5.357363 3.799884 36 H 5.941485 4.880473 2.758629 2.181824 2.210454 37 H 9.280168 9.329305 7.023670 5.723073 5.842972 38 H 11.212153 10.989027 8.597784 7.384354 7.353468 39 H 13.429307 13.006072 10.618841 9.477111 9.300751 40 H 12.384471 11.373726 9.272995 8.416187 7.922964 41 H 9.912754 8.976097 6.844025 5.936525 5.481813 42 H 4.144965 2.665425 1.087058 2.177443 2.910828 43 H 3.901381 3.166774 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734203 4.061910 3.636028 2.650332 22 C 3.089247 4.138359 4.658953 4.589429 3.875577 23 C 4.716434 5.575382 6.319402 6.622358 6.135453 24 C 4.823207 5.569120 6.005617 6.185509 5.771755 25 C 6.079762 6.650952 6.899444 7.103533 6.838583 26 C 7.148044 7.703127 8.065589 8.383386 8.141241 27 C 8.356038 8.808055 9.037450 9.355242 9.204717 28 C 8.637526 8.994259 8.997942 9.221535 9.153013 29 C 7.788392 8.122733 7.979205 8.084487 8.025688 30 C 6.477185 6.911421 6.863772 6.943201 6.785753 31 C 10.003755 10.288735 10.209166 10.436991 10.436815 32 H 5.549824 6.165058 6.837406 6.435410 5.622486 33 H 5.552813 6.155675 6.029540 4.912424 3.901310 34 H 1.082984 2.110058 3.400788 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390089 4.380183 3.704267 2.727367 37 H 5.537903 6.339855 7.173471 7.582883 7.140243 38 H 7.195724 7.822035 8.368107 8.753370 8.450720 39 H 9.216289 9.667205 9.968753 10.346771 10.198931 40 H 8.288046 8.536879 8.212866 8.232718 8.247358 41 H 5.933095 6.346055 6.148493 6.087947 5.927107 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670776 5.865171 6.283221 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539727 1.475189 0.000000 26 C 6.100126 4.722897 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450743 6.306169 5.207421 4.267475 2.792397 29 C 6.488809 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774141 2.485891 1.400733 31 C 8.831631 7.726843 6.621239 5.705457 4.230391 32 H 6.299054 7.326562 9.052288 9.464426 10.893411 33 H 5.004853 6.456657 8.791250 8.601195 9.775387 34 H 2.959503 3.056480 4.259507 4.668560 6.013062 35 H 4.878545 5.282702 6.697710 6.297041 7.005647 36 H 1.085497 2.132422 4.487383 3.914014 4.948110 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296697 4.842548 2.719398 2.734985 2.162687 39 H 8.230268 6.869669 5.065782 4.654206 3.406305 40 H 6.950386 6.155804 5.898617 4.635087 3.406622 41 H 4.470033 3.733606 4.042143 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201103 7.347425 43 H 3.086804 4.116137 6.092358 6.138955 7.417139 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916713 13.236427 13.617318 12.743335 11.368024 33 H 11.057362 12.179752 12.161525 11.017319 9.768083 34 H 6.935145 8.214456 8.668349 7.962455 6.634596 35 H 8.116806 8.972523 8.855207 7.858347 6.870115 36 H 6.270276 7.334730 7.315593 6.227752 4.936386 37 H 2.909415 4.244468 5.283015 5.313758 4.315823 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408941 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611609 9.726754 9.747620 8.659217 7.390340 43 H 8.515369 9.731498 9.979242 9.069436 7.753334 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451981 4.168720 0.000000 34 H 10.064621 5.530132 6.128875 0.000000 35 H 9.980223 7.868234 7.020490 4.186041 0.000000 36 H 8.634862 6.864897 4.859383 3.970494 5.126503 37 H 6.625241 9.746611 9.768506 4.953099 7.493772 38 H 4.586466 11.771430 11.271290 6.822012 8.480721 39 H 2.674091 14.050123 13.159997 8.993979 9.884956 40 H 2.674128 13.217755 11.199087 8.582431 8.028887 41 H 4.600056 10.739621 8.883698 6.241598 6.196645 42 H 11.056261 5.194191 2.568073 4.799454 6.245795 43 H 11.341571 4.809061 3.515612 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622045 2.243449 0.000000 39 H 8.335071 4.695108 2.459673 0.000000 40 H 6.548255 6.336522 4.959113 4.301787 0.000000 41 H 4.130365 4.790756 4.296397 4.958220 2.482533 42 H 2.486074 7.483295 8.843475 10.696014 8.924174 43 H 3.240741 6.969150 8.548287 10.602518 9.506613 41 42 43 41 H 0.000000 42 H 6.570456 0.000000 43 H 7.122538 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276224 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483704840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1927 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1848 687. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000114 -0.000000229 -0.000001089 2 9 0.000000168 0.000001565 0.000000089 3 9 0.000000225 0.000001322 0.000000954 4 8 -0.000000052 0.000000857 -0.000000863 5 1 0.000000008 0.000001326 -0.000001006 6 7 0.000000123 0.000002586 0.000000136 7 7 0.000000042 0.000001887 -0.000000680 8 7 0.000000104 0.000001688 -0.000000099 9 7 -0.000000114 -0.000000747 0.000000094 10 7 -0.000000197 -0.000003852 0.000000740 11 6 0.000000137 0.000002597 -0.000000591 12 6 0.000000193 0.000002097 0.000000149 13 6 0.000000078 0.000000972 -0.000000083 14 6 0.000000078 0.000000793 -0.000000323 15 6 0.000000151 0.000000834 0.000000271 16 6 -0.000000029 0.000001091 -0.000000106 17 6 0.000000034 0.000001396 0.000000258 18 6 0.000000278 0.000001350 0.000001010 19 6 0.000000101 0.000001101 0.000001215 20 6 0.000000068 0.000001372 0.000000742 21 6 0.000000026 0.000000261 0.000000008 22 6 -0.000000078 -0.000000215 -0.000000250 23 6 -0.000000120 -0.000000783 -0.000000942 24 6 -0.000000074 -0.000001058 -0.000000464 25 6 -0.000000110 -0.000001702 -0.000000176 26 6 -0.000000122 -0.000002087 -0.000000593 27 6 -0.000000207 -0.000002797 -0.000000349 28 6 -0.000000147 -0.000002833 0.000000259 29 6 -0.000000047 -0.000002322 0.000000589 30 6 -0.000000103 -0.000001890 0.000000429 31 6 -0.000000203 -0.000003275 0.000000764 32 1 0.000000115 0.000002930 -0.000000810 33 1 0.000000172 0.000001910 0.000000689 34 1 0.000000019 0.000000999 -0.000000552 35 1 0.000000186 0.000001176 0.000001244 36 1 0.000000059 0.000000081 0.000000414 37 1 -0.000000173 -0.000001051 -0.000001380 38 1 -0.000000209 -0.000002000 -0.000001016 39 1 -0.000000249 -0.000002989 -0.000000578 40 1 -0.000000072 -0.000002478 0.000001204 41 1 -0.000000048 -0.000001513 0.000000781 42 1 0.000000095 0.000000869 0.000000355 43 1 0.000000009 0.000000762 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003852 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000039 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 223 234 DE= 4.77D-11 DEPred=-3.99D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00244 0.00328 0.00548 0.00761 Eigenvalues --- 0.00986 0.01329 0.01550 0.01616 0.01783 Eigenvalues --- 0.01825 0.01931 0.01952 0.02026 0.02062 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02286 0.02354 Eigenvalues --- 0.02539 0.02550 0.02658 0.02798 0.02871 Eigenvalues --- 0.03123 0.03542 0.04049 0.05307 0.05668 Eigenvalues --- 0.05906 0.05947 0.06690 0.06873 0.07594 Eigenvalues --- 0.07933 0.08573 0.09203 0.10610 0.12419 Eigenvalues --- 0.13197 0.13834 0.14541 0.14681 0.15731 Eigenvalues --- 0.15968 0.15975 0.15997 0.16049 0.16090 Eigenvalues --- 0.16128 0.17420 0.18576 0.20296 0.20798 Eigenvalues --- 0.21965 0.22279 0.22642 0.23066 0.23443 Eigenvalues --- 0.23996 0.24287 0.24606 0.24868 0.24985 Eigenvalues --- 0.25956 0.26763 0.27138 0.27485 0.28975 Eigenvalues --- 0.30051 0.30903 0.31257 0.31989 0.32826 Eigenvalues --- 0.33146 0.34417 0.34499 0.34629 0.34935 Eigenvalues --- 0.35050 0.35297 0.35404 0.35440 0.35460 Eigenvalues --- 0.35486 0.35673 0.35710 0.35864 0.35953 Eigenvalues --- 0.36206 0.37555 0.39302 0.40566 0.42277 Eigenvalues --- 0.42535 0.44835 0.45406 0.45889 0.45980 Eigenvalues --- 0.47505 0.47800 0.48015 0.50216 0.50372 Eigenvalues --- 0.51501 0.51663 0.51963 0.52638 0.54178 Eigenvalues --- 0.55208 0.56269 0.57418 0.59917 0.62057 Eigenvalues --- 0.64910 0.69460 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.36472779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79332 0.20668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 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0.00000 -0.00069 D109 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 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 0.000010 0.000004 NO Predicted change in Energy=-3.383967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636932 5.304879 7.292637 2 9 0 -1.112330 7.928898 3.839644 3 9 0 3.889877 9.619475 3.879514 4 8 0 3.111928 5.625455 4.902902 5 1 0 3.256003 5.387751 3.965298 6 7 0 5.261634 7.451527 0.951905 7 7 0 4.353245 6.048882 2.459974 8 7 0 4.952815 7.085689 3.083763 9 7 0 2.052650 7.543063 8.479017 10 7 0 -0.385722 9.409319 15.450004 11 6 0 4.561680 6.314310 1.182954 12 6 0 5.485887 7.911117 2.171137 13 6 0 4.938238 7.172802 4.535974 14 6 0 3.537420 6.927714 5.062587 15 6 0 2.418960 8.006987 4.925735 16 6 0 1.062358 7.512953 4.591961 17 6 0 0.117046 8.365543 4.152996 18 6 0 0.347493 9.796674 4.257197 19 6 0 1.635663 10.182245 4.203034 20 6 0 2.660477 9.346051 4.363886 21 6 0 3.072431 7.578968 6.295717 22 6 0 2.291775 6.919472 7.363197 23 6 0 1.000797 5.525851 8.868916 24 6 0 1.320369 6.766157 9.350004 25 6 0 0.952480 7.318227 10.667600 26 6 0 0.308862 6.531173 11.632041 27 6 0 -0.038660 7.064163 12.862964 28 6 0 0.260168 8.402507 13.146012 29 6 0 0.906751 9.198268 12.194220 30 6 0 1.248576 8.654613 10.965006 31 6 0 -0.097625 8.960185 14.422260 32 1 0 4.195794 5.665602 0.400364 33 1 0 6.011984 8.816032 2.438615 34 1 0 0.832102 6.462145 4.717016 35 1 0 -0.482325 10.433319 4.558905 36 1 0 3.700064 8.372170 6.689686 37 1 0 0.433154 4.738972 9.343535 38 1 0 0.080317 5.490928 11.427553 39 1 0 -0.536177 6.451674 13.606289 40 1 0 1.136099 10.233542 12.420398 41 1 0 1.748871 9.261394 10.219850 42 1 0 5.324480 8.148106 4.821095 43 1 0 5.582460 6.391196 4.947642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134888 0.000000 3 F 5.944821 5.280313 0.000000 4 O 2.826520 4.927547 4.195798 0.000000 5 H 3.701276 5.055250 4.279795 0.977938 0.000000 6 N 7.612584 7.013867 3.892635 4.854498 4.166805 7 N 5.593437 5.942261 3.870263 2.772735 1.976622 8 N 5.646325 6.169955 2.860616 2.971602 2.557200 9 N 2.567058 5.629364 5.370504 4.193792 5.144618 10 N 9.353085 11.726894 12.336982 11.738507 12.701718 11 C 6.848454 6.469875 4.318202 4.051458 3.210099 12 C 6.916407 6.805931 2.895563 4.280476 3.815596 13 C 4.689025 6.137257 2.741570 2.421638 2.518332 14 C 3.349413 4.911022 2.961328 1.379283 1.911734 15 C 3.676300 3.695362 2.420391 2.480407 2.912641 16 C 3.535446 2.338431 3.597203 2.803581 3.117895 17 C 4.640589 1.341720 3.985146 4.127924 4.330765 18 C 5.572502 2.407077 3.566865 5.045603 5.289919 19 C 5.773591 3.572267 2.345816 4.840817 5.066478 20 C 5.094732 4.064138 1.349371 3.786447 4.022644 21 C 2.868098 4.864870 3.266484 2.399522 3.204057 22 C 1.743763 5.002229 4.688282 2.898307 3.849886 23 C 1.714104 5.960999 7.070973 4.494003 5.399120 24 C 2.543286 6.134660 6.683566 4.928246 5.885724 25 C 3.989038 7.159423 7.746105 6.384390 7.345326 26 C 4.700851 8.043312 9.080911 7.345667 8.292889 27 C 6.077107 9.128025 10.132393 8.680937 9.635021 28 C 6.764080 9.418945 10.026154 9.153874 10.116783 29 C 6.302155 8.688321 8.843686 8.413746 9.367721 30 C 4.985763 7.541307 7.623098 7.028299 7.981107 31 C 8.197650 10.681054 11.290895 10.584887 11.548037 32 H 7.360796 6.717688 5.275527 4.631330 3.697182 33 H 7.418275 7.314762 2.687945 4.966167 4.656104 34 H 2.936127 2.588814 4.474386 2.435613 2.755849 35 H 6.185907 2.680740 4.498895 6.012699 6.307553 36 H 3.745442 5.610558 3.080400 3.329106 4.065248 37 H 2.444486 6.546522 8.100849 5.261264 6.108586 38 H 4.422125 8.058688 9.409066 7.195820 8.110541 39 H 6.774936 9.894519 11.146079 9.473134 10.414475 40 H 7.129971 9.164941 8.994835 9.036101 9.973184 41 H 4.922918 7.118219 6.701640 6.583914 7.509726 42 H 5.271667 6.514892 2.260439 3.356464 3.553948 43 H 4.716596 6.957902 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183114 6.614695 6.142386 0.000000 10 N 15.681851 14.229941 13.668326 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414427 12 C 1.322135 2.198687 1.341038 7.191100 14.596188 13 C 3.609407 2.432116 1.454894 4.900133 12.347575 14 C 4.488318 2.865574 2.438041 3.775604 11.377514 15 C 4.917383 3.695350 3.265282 3.602113 10.981485 16 C 5.557670 4.185548 4.194385 4.011332 11.117114 17 C 6.127739 5.116505 5.115266 4.810145 11.356260 18 C 6.369729 5.772522 5.471323 5.080363 11.223483 19 C 5.583397 5.244826 4.673855 5.042141 11.453285 20 C 4.690080 4.166733 3.464500 4.533709 11.497188 21 C 5.776259 4.323722 3.754439 2.409988 9.955399 22 C 7.085746 5.389730 5.042055 1.300423 8.874952 23 C 9.194673 7.251690 7.177711 2.308151 7.766239 24 C 9.302224 7.562099 7.250003 1.377838 6.863457 25 C 10.629266 8.974496 8.577374 2.459842 5.388398 26 C 11.808569 10.035759 9.744067 3.742497 4.831461 27 C 13.042871 11.337629 10.979438 4.880770 3.508986 28 C 13.214207 11.682647 11.180509 5.072719 2.596002 29 C 12.182190 10.795949 10.189899 4.225580 3.509296 30 C 10.854227 9.421485 8.848554 2.839405 4.832775 31 C 14.575601 13.091303 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170880 33 H 2.152953 3.226296 2.128883 7.333705 14.511336 34 H 5.897091 4.202794 4.476226 4.100094 11.196694 35 H 7.409088 6.856496 6.551596 5.490625 10.939559 36 H 6.017326 4.869782 4.028287 2.569649 9.721753 37 H 10.054433 8.029097 8.069644 3.351580 7.731214 38 H 11.850282 9.949206 9.793024 4.098197 5.634811 39 H 13.955206 12.178220 11.885057 5.846545 3.488493 40 H 12.501439 11.272598 10.566411 4.859344 3.489096 41 H 10.075213 8.793104 8.119279 2.464841 5.650918 42 H 3.931895 3.305288 2.070069 4.944830 12.131396 43 H 4.146462 2.795826 2.086341 5.124155 12.451019 11 12 13 14 15 11 C 0.000000 12 C 2.092955 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622718 1.516470 0.000000 15 C 4.633013 4.123474 2.682264 1.560292 0.000000 16 C 5.030241 5.058313 3.891180 2.586489 1.481837 17 C 5.725685 5.740968 4.981284 3.820166 2.454485 18 C 6.271937 5.857479 5.295032 4.365229 2.817960 19 C 5.713438 4.910280 4.480468 3.866198 2.422313 20 C 4.787938 3.853586 3.152907 2.665627 1.472106 21 C 5.473350 4.790329 2.596710 1.470019 1.577046 22 C 6.611663 6.176018 3.880868 2.616200 2.672093 23 C 8.507383 8.406293 6.081964 4.784121 4.869897 24 C 8.798350 8.378461 6.035663 4.829427 4.724481 25 C 10.197680 9.648481 7.314661 6.184706 5.966068 26 C 11.283479 10.872651 8.496881 7.330659 7.183668 27 C 12.575692 12.064539 9.701550 8.582124 8.362321 28 C 12.883257 12.165421 9.875691 8.846307 8.508218 29 C 11.955070 11.094477 8.888427 7.933223 7.519096 30 C 10.589722 9.789777 7.559222 6.561977 6.185630 31 C 14.282471 13.504301 11.238029 10.244411 9.870449 32 H 1.080344 3.137247 4.463871 4.874700 5.396128 33 H 3.152567 1.080367 2.872638 4.071172 4.444113 34 H 5.140155 5.498976 4.171111 2.766753 2.224459 35 H 7.335207 6.905251 6.325662 5.357361 3.799883 36 H 5.941487 4.880473 2.758629 2.181824 2.210454 37 H 9.280166 9.329303 7.023671 5.723074 5.842970 38 H 11.212153 10.989028 8.597788 7.384355 7.353464 39 H 13.429307 13.006073 10.618846 9.477112 9.300745 40 H 12.384471 11.373726 9.273000 8.416188 7.922957 41 H 9.912753 8.976097 6.844029 5.936525 5.481807 42 H 4.144966 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166775 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734200 4.061905 3.636024 2.650332 22 C 3.089244 4.138352 4.658944 4.589422 3.875576 23 C 4.716429 5.575372 6.319390 6.622350 6.135451 24 C 4.823199 5.569104 6.005598 6.185497 5.771752 25 C 6.079751 6.650931 6.899419 7.103517 6.838577 26 C 7.148033 7.703105 8.065564 8.383369 8.141235 27 C 8.356024 8.808030 9.037420 9.355222 9.204710 28 C 8.637511 8.994231 8.997909 9.221513 9.153005 29 C 7.788378 8.122706 7.979173 8.084465 8.025679 30 C 6.477172 6.911397 6.863742 6.943181 6.785745 31 C 10.003740 10.288706 10.209131 10.436968 10.436805 32 H 5.549830 6.165071 6.837422 6.435420 5.622491 33 H 5.552811 6.155675 6.029540 4.912422 3.901306 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390086 4.380176 3.704262 2.727367 37 H 5.537898 6.339845 7.173460 7.582875 7.140241 38 H 7.195714 7.822016 8.368085 8.753355 8.450715 39 H 9.216276 9.667180 9.968723 10.346752 10.198924 40 H 8.288031 8.536851 8.212832 8.232695 8.247348 41 H 5.933083 6.346032 6.148465 6.087927 5.927100 42 H 4.315276 5.254617 5.273154 4.257592 2.956522 43 H 4.670778 5.865173 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100127 4.722897 3.020647 2.507201 1.401372 27 C 7.285098 5.974889 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207420 4.267475 2.792397 29 C 6.488809 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774141 2.485891 1.400732 31 C 8.831631 7.726843 6.621239 5.705457 4.230392 32 H 6.299055 7.326562 9.052287 9.464425 10.893410 33 H 5.004851 6.456655 8.791249 8.601194 9.775387 34 H 2.959504 3.056480 4.259505 4.668555 6.013054 35 H 4.878537 5.282689 6.697693 6.297017 7.005613 36 H 1.085497 2.132422 4.487384 3.914016 4.948112 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296697 4.842548 2.719398 2.734985 2.162687 39 H 8.230269 6.869669 5.065782 4.654206 3.406305 40 H 6.950386 6.155804 5.898617 4.635087 3.406622 41 H 4.470033 3.733605 4.042143 2.677023 2.147235 42 H 2.751392 4.143564 6.477292 6.201106 7.347429 43 H 3.086803 4.116138 6.092360 6.138958 7.417144 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916711 13.236425 13.617317 12.743334 11.368023 33 H 11.057362 12.179753 12.161527 11.017320 9.768084 34 H 6.935137 8.214446 8.668338 7.962444 6.634587 35 H 8.116771 8.972483 8.855162 7.858302 6.870076 36 H 6.270278 7.334732 7.315596 6.227755 4.936388 37 H 2.909415 4.244468 5.283015 5.313758 4.315823 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611614 9.726760 9.747626 8.659223 7.390345 43 H 8.515376 9.731505 9.979250 9.069443 7.753340 31 32 33 34 35 31 C 0.000000 32 H 15.030012 0.000000 33 H 13.451983 4.168720 0.000000 34 H 10.064609 5.530134 6.128872 0.000000 35 H 9.980175 7.868252 7.020491 4.186041 0.000000 36 H 8.634865 6.864898 4.859382 3.970495 5.126494 37 H 6.625240 9.746609 9.768504 4.953096 7.493756 38 H 4.586467 11.771429 11.271290 6.822005 8.480691 39 H 2.674091 14.050122 13.159998 8.993969 9.884916 40 H 2.674129 13.217754 11.199088 8.582420 8.028840 41 H 4.600057 10.739621 8.883698 6.241590 6.196607 42 H 11.056268 5.194191 2.568072 4.799454 6.245793 43 H 11.341580 4.809061 3.515614 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622047 2.243449 0.000000 39 H 8.335073 4.695107 2.459673 0.000000 40 H 6.548258 6.336522 4.959113 4.301787 0.000000 41 H 4.130367 4.790756 4.296397 4.958220 2.482533 42 H 2.486075 7.483297 8.843479 10.696020 8.924180 43 H 3.240739 6.969151 8.548292 10.602526 9.506620 41 42 43 41 H 0.000000 42 H 6.570460 0.000000 43 H 7.122543 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276229 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487480324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2485 1724. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000114 -0.000000169 -0.000001093 2 9 0.000000167 0.000001539 0.000000058 3 9 0.000000193 0.000001331 0.000000986 4 8 -0.000000002 0.000000912 -0.000000854 5 1 0.000000016 0.000001331 -0.000000993 6 7 0.000000206 0.000002582 0.000000084 7 7 -0.000000034 0.000001923 -0.000000656 8 7 0.000000095 0.000001697 -0.000000057 9 7 -0.000000066 -0.000000733 -0.000000037 10 7 -0.000000158 -0.000003847 0.000000788 11 6 0.000000199 0.000002656 -0.000000538 12 6 0.000000152 0.000002011 0.000000069 13 6 0.000000038 0.000001008 -0.000000096 14 6 -0.000000012 0.000000640 -0.000000256 15 6 0.000000137 0.000001026 0.000000203 16 6 0.000000040 0.000001092 -0.000000060 17 6 0.000000022 0.000001418 0.000000292 18 6 0.000000219 0.000001236 0.000000891 19 6 0.000000189 0.000001251 0.000001192 20 6 0.000000063 0.000001191 0.000000862 21 6 0.000000032 0.000000265 0.000000022 22 6 -0.000000049 -0.000000223 -0.000000274 23 6 -0.000000127 -0.000000830 -0.000000958 24 6 -0.000000090 -0.000001094 -0.000000423 25 6 -0.000000129 -0.000001681 -0.000000174 26 6 -0.000000182 -0.000002097 -0.000000546 27 6 -0.000000168 -0.000002583 -0.000000264 28 6 -0.000000155 -0.000002798 0.000000358 29 6 -0.000000128 -0.000002433 0.000000742 30 6 -0.000000090 -0.000001830 0.000000478 31 6 -0.000000165 -0.000003416 0.000000467 32 1 0.000000121 0.000002925 -0.000000808 33 1 0.000000180 0.000001908 0.000000696 34 1 0.000000014 0.000001033 -0.000000547 35 1 0.000000170 0.000001186 0.000001212 36 1 0.000000041 0.000000041 0.000000427 37 1 -0.000000180 -0.000001062 -0.000001373 38 1 -0.000000213 -0.000002012 -0.000001037 39 1 -0.000000227 -0.000002983 -0.000000607 40 1 -0.000000064 -0.000002514 0.000001187 41 1 -0.000000039 -0.000001512 0.000000741 42 1 0.000000076 0.000000855 0.000000346 43 1 0.000000021 0.000000759 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003847 RMS 0.000001115 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 0.000000040 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 223 235 DE= -3.41D-11 DEPred=-3.38D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00244 0.00328 0.00548 0.00761 Eigenvalues --- 0.00986 0.01329 0.01550 0.01616 0.01783 Eigenvalues --- 0.01825 0.01931 0.01952 0.02026 0.02062 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02286 0.02354 Eigenvalues --- 0.02539 0.02550 0.02658 0.02798 0.02871 Eigenvalues --- 0.03123 0.03542 0.04049 0.05307 0.05668 Eigenvalues --- 0.05906 0.05947 0.06690 0.06873 0.07594 Eigenvalues --- 0.07933 0.08573 0.09203 0.10610 0.12419 Eigenvalues --- 0.13197 0.13834 0.14541 0.14681 0.15731 Eigenvalues --- 0.15968 0.15975 0.15997 0.16049 0.16090 Eigenvalues --- 0.16128 0.17420 0.18576 0.20296 0.20798 Eigenvalues --- 0.21965 0.22279 0.22642 0.23066 0.23443 Eigenvalues --- 0.23996 0.24287 0.24606 0.24868 0.24985 Eigenvalues --- 0.25956 0.26763 0.27138 0.27485 0.28975 Eigenvalues --- 0.30051 0.30903 0.31257 0.31989 0.32826 Eigenvalues --- 0.33146 0.34417 0.34499 0.34629 0.34935 Eigenvalues --- 0.35050 0.35297 0.35404 0.35440 0.35460 Eigenvalues --- 0.35486 0.35673 0.35710 0.35864 0.35953 Eigenvalues --- 0.36206 0.37555 0.39302 0.40566 0.42277 Eigenvalues --- 0.42535 0.44834 0.45406 0.45889 0.45980 Eigenvalues --- 0.47505 0.47800 0.48015 0.50216 0.50372 Eigenvalues --- 0.51501 0.51663 0.51963 0.52638 0.54178 Eigenvalues --- 0.55208 0.56269 0.57418 0.59917 0.62057 Eigenvalues --- 0.64910 0.69460 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.70672328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86684421D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29523 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 2.45744 -0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 0.00000 0.00000 -0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R21 2.94852 -0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 -0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74635 -0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 0.00000 0.00000 2.51791 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 -0.00000 -0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 -0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79475 A4 1.79492 -0.00000 0.00000 0.00000 0.00000 1.79492 A5 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A6 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A7 2.27367 0.00000 0.00000 -0.00000 -0.00000 2.27367 A8 1.94953 0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 0.00000 0.00000 -0.00000 -0.00000 1.99870 A10 2.15952 -0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A12 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A16 1.88806 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A17 1.90405 -0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 -0.00000 0.00000 0.00000 0.00000 1.97942 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 0.00000 0.00000 0.00000 0.00000 2.00184 A24 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A25 2.10818 -0.00000 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2.18380 -0.00000 0.00000 -0.00000 -0.00000 2.18380 A45 2.03229 0.00000 0.00000 -0.00000 -0.00000 2.03229 A46 2.12908 0.00000 0.00000 0.00000 0.00000 2.12909 A47 1.93537 -0.00000 0.00000 0.00000 0.00000 1.93537 A48 1.94913 -0.00000 0.00000 -0.00000 -0.00000 1.94913 A49 1.99289 0.00000 0.00000 0.00000 0.00000 1.99289 A50 2.19243 -0.00000 0.00000 0.00000 0.00000 2.19243 A51 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A52 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A53 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A54 2.25063 0.00000 0.00000 -0.00000 -0.00000 2.25063 A55 1.99656 -0.00000 0.00000 0.00000 0.00000 1.99656 A56 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A57 2.20815 -0.00000 0.00000 -0.00000 -0.00000 2.20815 A58 2.11653 -0.00000 0.00000 -0.00000 -0.00000 2.11653 A59 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A60 2.07921 -0.00000 0.00000 0.00000 0.00000 2.07921 A61 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10102 -0.00000 0.00000 -0.00000 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-2.56038 D41 2.45140 -0.00000 0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 -0.00000 0.00000 0.00000 0.00000 -0.06865 D43 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D44 2.66883 -0.00000 0.00000 -0.00000 -0.00000 2.66883 D45 -2.39646 0.00000 0.00000 0.00000 0.00000 -2.39645 D46 0.19830 0.00000 0.00000 -0.00000 -0.00000 0.19830 D47 -2.87199 0.00000 0.00000 0.00001 0.00001 -2.87198 D48 0.28457 0.00000 0.00000 0.00001 0.00001 0.28458 D49 -0.28301 0.00000 0.00000 0.00000 0.00000 -0.28301 D50 2.87355 0.00000 0.00000 0.00000 0.00000 2.87355 D51 2.29676 0.00000 0.00000 0.00001 0.00001 2.29677 D52 -0.82987 0.00000 0.00000 0.00001 0.00001 -0.82986 D53 0.06575 -0.00000 0.00000 -0.00001 -0.00001 0.06575 D54 3.06846 -0.00000 0.00000 -0.00001 -0.00001 3.06845 D55 -2.48077 0.00000 0.00000 -0.00000 -0.00000 -2.48077 D56 0.52193 -0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 -0.00000 0.00000 -0.00001 -0.00001 1.23356 D58 -2.04691 -0.00000 0.00000 -0.00001 -0.00001 -2.04692 D59 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20536 D60 -2.55785 -0.00000 0.00000 -0.00000 -0.00000 -2.55785 D61 2.32220 0.00000 0.00000 0.00000 0.00000 2.32220 D62 -0.03029 -0.00000 0.00000 0.00000 0.00000 -0.03029 D63 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D64 -0.20960 0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 0.00000 0.00000 0.00000 0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 0.00000 0.00000 -0.00000 -0.00000 0.51038 D69 0.50699 -0.00000 0.00000 -0.00000 -0.00000 0.50699 D70 -2.43310 -0.00000 0.00000 -0.00000 -0.00000 -2.43310 D71 -0.27126 0.00000 0.00000 0.00000 0.00000 -0.27126 D72 2.65368 0.00000 0.00000 0.00000 0.00000 2.65368 D73 2.74442 -0.00000 0.00000 -0.00000 -0.00000 2.74442 D74 -0.25261 -0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11637 -0.00000 0.00000 -0.00000 -0.00000 -0.11637 D76 3.01205 -0.00000 0.00000 -0.00001 -0.00001 3.01204 D77 1.20294 -0.00000 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-0.00444 D96 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13207 -0.00000 0.00000 -0.00001 -0.00001 3.13206 D100 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D111 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.205995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636902 5.304889 7.292630 2 9 0 -1.112325 7.928915 3.839601 3 9 0 3.889888 9.619472 3.879520 4 8 0 3.111909 5.625458 4.902900 5 1 0 3.255987 5.387755 3.965296 6 7 0 5.261667 7.451512 0.951919 7 7 0 4.353236 6.048886 2.459979 8 7 0 4.952816 7.085683 3.083774 9 7 0 2.052633 7.543069 8.479015 10 7 0 -0.385685 9.409298 15.450029 11 6 0 4.561691 6.314308 1.182962 12 6 0 5.485914 7.911100 2.171154 13 6 0 4.938229 7.172796 4.535985 14 6 0 3.537407 6.927714 5.062589 15 6 0 2.418953 8.006994 4.925730 16 6 0 1.062352 7.512966 4.591946 17 6 0 0.117049 8.365557 4.152964 18 6 0 0.347501 9.796688 4.257157 19 6 0 1.635673 10.182253 4.203009 20 6 0 2.660481 9.346055 4.363878 21 6 0 3.072413 7.578972 6.295715 22 6 0 2.291752 6.919479 7.363193 23 6 0 1.000772 5.525860 8.868912 24 6 0 1.320352 6.766163 9.350003 25 6 0 0.952473 7.318228 10.667603 26 6 0 0.308909 6.531156 11.632065 27 6 0 -0.038602 7.064141 12.862993 28 6 0 0.260183 8.402497 13.146025 29 6 0 0.906713 9.198276 12.194213 30 6 0 1.248528 8.654627 10.964994 31 6 0 -0.097597 8.960169 14.422279 32 1 0 4.195803 5.665605 0.400368 33 1 0 6.012023 8.816006 2.438636 34 1 0 0.832089 6.462159 4.717005 35 1 0 -0.482318 10.433338 4.558849 36 1 0 3.700049 8.372170 6.689687 37 1 0 0.433124 4.738984 9.343530 38 1 0 0.080402 5.490900 11.427590 39 1 0 -0.536077 6.451637 13.606335 40 1 0 1.136029 10.233560 12.420379 41 1 0 1.748784 9.261421 10.219822 42 1 0 5.324474 8.148098 4.821108 43 1 0 5.582444 6.391186 4.947658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134898 0.000000 3 F 5.944821 5.280314 0.000000 4 O 2.826521 4.927542 4.195796 0.000000 5 H 3.701278 5.055239 4.279791 0.977938 0.000000 6 N 7.612590 7.013872 3.892643 4.854502 4.166808 7 N 5.593436 5.942241 3.870255 2.772733 1.976621 8 N 5.646325 6.169948 2.860614 2.971602 2.557200 9 N 2.567058 5.629387 5.370504 4.193792 5.144618 10 N 9.353083 11.726959 12.336992 11.738506 12.701718 11 C 6.848457 6.469865 4.318200 4.051460 3.210101 12 C 6.916412 6.805939 2.895574 4.280479 3.815599 13 C 4.689023 6.137253 2.741567 2.421638 2.518332 14 C 3.349413 4.911019 2.961326 1.379283 1.911733 15 C 3.676302 3.695362 2.420390 2.480408 2.912640 16 C 3.535450 2.338431 3.597204 2.803580 3.117891 17 C 4.640598 1.341720 3.985146 4.127921 4.330757 18 C 5.572513 2.407077 3.566864 5.045601 5.289911 19 C 5.773599 3.572267 2.345816 4.840816 5.066472 20 C 5.094735 4.064138 1.349371 3.786446 4.022640 21 C 2.868098 4.864873 3.266482 2.399523 3.204057 22 C 1.743763 5.002240 4.688281 2.898308 3.849887 23 C 1.714104 5.961026 7.070975 4.494003 5.399122 24 C 2.543286 6.134692 6.683567 4.928245 5.885724 25 C 3.989037 7.159465 7.746109 6.384390 7.345326 26 C 4.700850 8.043390 9.080918 7.345662 8.292887 27 C 6.077106 9.128106 10.132401 8.680934 9.635019 28 C 6.764079 9.419002 10.026161 9.153873 10.116783 29 C 6.302154 8.688344 8.843690 8.413748 9.367722 30 C 4.985763 7.541320 7.623100 7.028302 7.981110 31 C 8.197649 10.681116 11.290903 10.584886 11.548037 32 H 7.360799 6.717672 5.275523 4.631332 3.697183 33 H 7.418281 7.314778 2.687965 4.966171 4.656107 34 H 2.936128 2.588813 4.474387 2.435612 2.755847 35 H 6.185923 2.680739 4.498895 6.012699 6.307546 36 H 3.745442 5.610563 3.080397 3.329106 4.065247 37 H 2.444487 6.546550 8.100851 5.261265 6.108589 38 H 4.422124 8.058789 9.409073 7.195812 8.110536 39 H 6.774935 9.894620 11.146089 9.473128 10.414472 40 H 7.129970 9.164946 8.994839 9.036105 9.973187 41 H 4.922917 7.118198 6.701639 6.583919 7.509730 42 H 5.271665 6.514890 2.260436 3.356464 3.553948 43 H 4.716593 6.957898 3.798354 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183120 6.614692 6.142384 0.000000 10 N 15.681858 14.229938 13.668322 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812657 15.414431 12 C 1.322135 2.198686 1.341038 7.191104 14.596191 13 C 3.609407 2.432117 1.454894 4.900128 12.347565 14 C 4.488323 2.865571 2.438041 3.775603 11.377513 15 C 4.917393 3.695344 3.265283 3.602118 10.981499 16 C 5.557681 4.185538 4.194384 4.011342 11.117142 17 C 6.127745 5.116488 5.115260 4.810165 11.356312 18 C 6.369731 5.772502 5.471316 5.080389 11.223547 19 C 5.583401 5.244810 4.673850 5.042160 11.453332 20 C 4.690088 4.166722 3.464498 4.533717 11.497211 21 C 5.776264 4.323718 3.754439 2.409988 9.955400 22 C 7.085752 5.389727 5.042054 1.300423 8.874952 23 C 9.194680 7.251689 7.177710 2.308151 7.766238 24 C 9.302229 7.562096 7.250001 1.377838 6.863457 25 C 10.629272 8.974492 8.577370 2.459842 5.388398 26 C 11.808572 10.035753 9.744057 3.742495 4.831460 27 C 13.042875 11.337623 10.979428 4.880769 3.508985 28 C 13.214213 11.682643 11.180505 5.072719 2.596001 29 C 12.182199 10.795948 10.189901 4.225582 3.509296 30 C 10.854236 9.421485 8.848557 2.839408 4.832775 31 C 14.575608 13.091299 12.553170 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170886 33 H 2.152953 3.226296 2.128883 7.333711 14.511340 34 H 5.897106 4.202790 4.476228 4.100099 11.196714 35 H 7.409089 6.856476 6.551590 5.490659 10.939643 36 H 6.017329 4.869778 4.028286 2.569646 9.721750 37 H 10.054440 8.029097 8.069644 3.351580 7.731210 38 H 11.850282 9.949196 9.793008 4.098193 5.634811 39 H 13.955208 12.178212 11.885043 5.846543 3.488492 40 H 12.501450 11.272599 10.566417 4.859347 3.489097 41 H 10.075224 8.793106 8.119288 2.464847 5.650919 42 H 3.931895 3.305288 2.070069 4.944824 12.131384 43 H 4.146458 2.795831 2.086341 5.124147 12.450998 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622723 1.516470 0.000000 15 C 4.633015 4.123486 2.682264 1.560293 0.000000 16 C 5.030241 5.058324 3.891179 2.586488 1.481837 17 C 5.725677 5.740977 4.981281 3.820165 2.454485 18 C 6.271925 5.857486 5.295030 4.365229 2.817961 19 C 5.713428 4.910288 4.480467 3.866199 2.422314 20 C 4.787934 3.853597 3.152906 2.665627 1.472106 21 C 5.473351 4.790334 2.596709 1.470019 1.577046 22 C 6.611665 6.176022 3.880865 2.616200 2.672096 23 C 8.507387 8.406297 6.081959 4.784120 4.869903 24 C 8.798353 8.378464 6.035657 4.829425 4.724487 25 C 10.197683 9.648484 7.314653 6.184704 5.966077 26 C 11.283481 10.872648 8.496862 7.330653 7.183684 27 C 12.575694 12.064537 9.701532 8.582119 8.362338 28 C 12.883260 12.165424 9.875681 8.846306 8.508230 29 C 11.955074 11.094486 8.888428 7.933225 7.519100 30 C 10.589726 9.789785 7.559225 6.561980 6.185631 31 C 14.282474 13.504304 11.238019 10.244410 9.870462 32 H 1.080344 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872637 4.071179 4.444129 34 H 5.140161 5.498989 4.171111 2.766752 2.224459 35 H 7.335193 6.905257 6.325662 5.357363 3.799884 36 H 5.941486 4.880476 2.758627 2.181824 2.210454 37 H 9.280171 9.329308 7.023667 5.723073 5.842976 38 H 11.212152 10.989019 8.597760 7.384345 7.353484 39 H 13.429308 13.006068 10.618821 9.477105 9.300766 40 H 12.384476 11.373739 9.273008 8.416193 7.922958 41 H 9.912758 8.976111 6.844043 5.936532 5.481800 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166770 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358885 1.332418 0.000000 21 C 2.635817 3.734204 4.061912 3.636030 2.650333 22 C 3.089249 4.138362 4.658959 4.589433 3.875580 23 C 4.716442 5.575394 6.319416 6.622368 6.135459 24 C 4.823213 5.569131 6.005631 6.185520 5.771762 25 C 6.079770 6.650967 6.899462 7.103547 6.838591 26 C 7.148070 7.703168 8.065634 8.383418 8.141258 27 C 8.356062 8.808094 9.037494 9.355274 9.204735 28 C 8.637535 8.994276 8.997965 9.221554 9.153024 29 C 7.788386 8.122726 7.979202 8.084487 8.025689 30 C 6.477175 6.911408 6.863762 6.943196 6.785751 31 C 10.003766 10.288755 10.209191 10.437011 10.436826 32 H 5.549827 6.165059 6.837404 6.435406 5.622485 33 H 5.552828 6.155692 6.029557 4.912441 3.901325 34 H 1.082984 2.110058 3.400789 3.840448 3.432866 35 H 3.303888 2.190822 1.088551 2.162303 3.331274 36 H 3.477959 4.390091 4.380186 3.704270 2.727369 37 H 5.537911 6.339867 7.173485 7.582893 7.140249 38 H 7.195763 7.822095 8.368169 8.753413 8.450742 39 H 9.216323 9.667259 9.968812 10.346814 10.198954 40 H 8.288029 8.536856 8.212845 8.232706 8.247353 41 H 5.933066 6.346015 6.148454 6.087920 5.927094 42 H 4.315274 5.254616 5.273154 4.257592 2.956522 43 H 4.670777 5.865171 6.283221 5.523015 4.196417 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285095 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126964 4.131831 3.774139 2.485891 1.400732 31 C 8.831632 7.726843 6.621237 5.705457 4.230391 32 H 6.299055 7.326564 9.052292 9.464428 10.893414 33 H 5.004859 6.456662 8.791254 8.601199 9.775391 34 H 2.959502 3.056480 4.259512 4.668564 6.013066 35 H 4.878548 5.282709 6.697727 6.297059 7.005670 36 H 1.085497 2.132421 4.487382 3.914013 4.948109 37 H 4.931588 3.482929 1.080121 2.212842 2.945403 38 H 6.296691 4.842544 2.719399 2.734984 2.162687 39 H 8.230265 6.869667 5.065782 4.654205 3.406304 40 H 6.950391 6.155807 5.898614 4.635087 3.406622 41 H 4.470039 3.733609 4.042140 2.677023 2.147235 42 H 2.751390 4.143561 6.477287 6.201099 7.347420 43 H 3.086802 4.116134 6.092351 6.138948 7.417130 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790503 2.428049 1.399004 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722665 32 H 11.916717 13.236431 13.617322 12.743337 11.368025 33 H 11.057359 12.179750 12.161531 11.017331 9.768096 34 H 6.935166 8.214476 8.668355 7.962446 6.634584 35 H 8.116862 8.972579 8.855237 7.858343 6.870104 36 H 6.270268 7.334723 7.315593 6.227759 4.936394 37 H 2.909417 4.244468 5.283012 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611593 9.726740 9.747616 8.659224 7.390348 43 H 8.515343 9.731473 9.979232 9.069442 7.753343 31 32 33 34 35 31 C 0.000000 32 H 15.030017 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064627 5.530138 6.128889 0.000000 35 H 9.980255 7.868231 7.020508 4.186041 0.000000 36 H 8.634862 6.864897 4.859388 3.970493 5.126508 37 H 6.625237 9.746616 9.768509 4.953104 7.493789 38 H 4.586467 11.771434 11.271279 6.822047 8.480798 39 H 2.674091 14.050128 13.159991 8.994008 9.885031 40 H 2.674128 13.217756 11.199105 8.582413 8.028861 41 H 4.600057 10.739621 8.883718 6.241570 6.196598 42 H 11.056256 5.194190 2.568073 4.799454 6.245794 43 H 11.341561 4.809063 3.515605 4.756482 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560191 0.000000 38 H 6.622030 2.243456 0.000000 39 H 8.335061 4.695109 2.459674 0.000000 40 H 6.548266 6.336517 4.959113 4.301787 0.000000 41 H 4.130382 4.790750 4.296397 4.958220 2.482534 42 H 2.486072 7.483292 8.843449 10.695993 8.924188 43 H 3.240737 6.969143 8.548246 10.602484 9.506630 41 42 43 41 H 0.000000 42 H 6.570476 0.000000 43 H 7.122564 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276219 0.0637680 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2477402682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000050 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3214 3091. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1848 687. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000117 -0.000000260 -0.000001104 2 9 0.000000110 0.000001559 0.000000109 3 9 0.000000241 0.000001335 0.000001034 4 8 -0.000000092 0.000000739 -0.000000883 5 1 -0.000000026 0.000001269 -0.000000976 6 7 0.000000133 0.000002698 0.000000023 7 7 0.000000096 0.000001876 -0.000000664 8 7 0.000000184 0.000001629 -0.000000190 9 7 -0.000000019 -0.000000747 0.000000131 10 7 -0.000000193 -0.000003776 0.000000780 11 6 0.000000079 0.000002507 -0.000000459 12 6 0.000000164 0.000002175 0.000000252 13 6 0.000000072 0.000000957 -0.000000148 14 6 0.000000155 0.000001222 -0.000000204 15 6 0.000000038 0.000000628 0.000000306 16 6 0.000000048 0.000001117 -0.000000049 17 6 0.000000047 0.000001256 0.000000165 18 6 0.000000252 0.000001459 0.000001094 19 6 0.000000196 0.000001100 0.000001221 20 6 0.000000045 0.000001331 0.000000639 21 6 0.000000021 0.000000172 -0.000000047 22 6 -0.000000069 -0.000000109 -0.000000331 23 6 -0.000000171 -0.000000860 -0.000001041 24 6 -0.000000064 -0.000001043 -0.000000406 25 6 -0.000000108 -0.000001723 -0.000000159 26 6 -0.000000132 -0.000002132 -0.000000556 27 6 -0.000000251 -0.000002772 -0.000000317 28 6 -0.000000123 -0.000002760 0.000000280 29 6 -0.000000025 -0.000002302 0.000000649 30 6 -0.000000116 -0.000001834 0.000000436 31 6 -0.000000202 -0.000003455 0.000000611 32 1 0.000000110 0.000002922 -0.000000810 33 1 0.000000194 0.000001894 0.000000689 34 1 0.000000053 0.000001069 -0.000000555 35 1 0.000000145 0.000001192 0.000001233 36 1 0.000000017 0.000000057 0.000000361 37 1 -0.000000188 -0.000001035 -0.000001389 38 1 -0.000000225 -0.000001963 -0.000001000 39 1 -0.000000267 -0.000002980 -0.000000607 40 1 -0.000000054 -0.000002499 0.000001198 41 1 -0.000000027 -0.000001506 0.000000796 42 1 0.000000088 0.000000806 0.000000366 43 1 -0.000000018 0.000000788 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003776 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000049 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 223 236 DE= -2.64D-11 DEPred=-1.21D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00244 0.00328 0.00548 0.00761 Eigenvalues --- 0.00986 0.01329 0.01550 0.01616 0.01783 Eigenvalues --- 0.01825 0.01931 0.01952 0.02026 0.02062 Eigenvalues --- 0.02094 0.02132 0.02148 0.02160 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02286 0.02354 Eigenvalues --- 0.02539 0.02550 0.02658 0.02798 0.02871 Eigenvalues --- 0.03123 0.03542 0.04048 0.05307 0.05668 Eigenvalues --- 0.05906 0.05947 0.06690 0.06873 0.07594 Eigenvalues --- 0.07933 0.08573 0.09203 0.10610 0.12419 Eigenvalues --- 0.13197 0.13834 0.14541 0.14681 0.15731 Eigenvalues --- 0.15968 0.15975 0.15997 0.16049 0.16090 Eigenvalues --- 0.16128 0.17420 0.18576 0.20296 0.20798 Eigenvalues --- 0.21965 0.22279 0.22642 0.23066 0.23443 Eigenvalues --- 0.23996 0.24287 0.24606 0.24868 0.24985 Eigenvalues --- 0.25956 0.26763 0.27138 0.27485 0.28975 Eigenvalues --- 0.30051 0.30903 0.31257 0.31989 0.32826 Eigenvalues --- 0.33146 0.34417 0.34499 0.34629 0.34935 Eigenvalues --- 0.35050 0.35297 0.35404 0.35440 0.35460 Eigenvalues --- 0.35486 0.35673 0.35710 0.35864 0.35953 Eigenvalues --- 0.36206 0.37555 0.39302 0.40566 0.42277 Eigenvalues --- 0.42535 0.44835 0.45406 0.45889 0.45980 Eigenvalues --- 0.47505 0.47800 0.48015 0.50216 0.50372 Eigenvalues --- 0.51501 0.51664 0.51963 0.52638 0.54178 Eigenvalues --- 0.55208 0.56269 0.57418 0.59917 0.62057 Eigenvalues --- 0.64910 0.69460 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.19693416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86665660D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 -0.00000 2.94853 R22 2.77793 -0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51791 -0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 -0.00000 0.00000 -0.00000 -0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 0.00000 0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 -0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 -0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88805 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 0.00000 -0.00000 -0.00000 1.90405 A18 1.96290 -0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A26 2.03240 0.00000 0.00000 0.00000 0.00000 2.03241 A27 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A30 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 -0.00000 0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A35 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A36 2.08152 -0.00000 0.00000 -0.00000 -0.00000 2.08152 A37 2.01645 -0.00000 0.00000 -0.00000 -0.00000 2.01644 A38 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 A39 2.18132 0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15504 0.00000 0.00000 0.00000 0.00000 2.15504 A41 2.06099 -0.00000 0.00000 0.00000 0.00000 2.06099 A42 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08375 -0.00000 0.00000 -0.00000 -0.00000 2.08375 A44 2.18380 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A63 2.07556 -0.00000 0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 0.00000 0.00000 2.10237 A66 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 -0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 0.00000 0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 0.00001 0.00001 3.13786 D3 -0.00945 -0.00000 0.00000 -0.00000 -0.00000 -0.00945 D4 3.13006 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 0.00000 0.00000 -0.00001 -0.00001 -0.06865 D43 0.07407 -0.00000 0.00000 -0.00000 -0.00000 0.07407 D44 2.66883 0.00000 0.00000 0.00000 0.00000 2.66883 D45 -2.39645 -0.00000 0.00000 -0.00000 -0.00000 -2.39645 D46 0.19830 -0.00000 0.00000 0.00000 0.00000 0.19830 D47 -2.87198 -0.00000 0.00000 -0.00001 -0.00001 -2.87199 D48 0.28458 0.00000 0.00000 -0.00000 -0.00000 0.28457 D49 -0.28301 -0.00000 0.00000 -0.00000 -0.00000 -0.28301 D50 2.87355 0.00000 0.00000 -0.00000 -0.00000 2.87355 D51 2.29677 -0.00000 0.00000 -0.00001 -0.00001 2.29676 D52 -0.82986 -0.00000 0.00000 -0.00001 -0.00001 -0.82987 D53 0.06575 -0.00000 0.00000 0.00000 0.00000 0.06575 D54 3.06845 0.00000 0.00000 0.00001 0.00001 3.06845 D55 -2.48077 -0.00000 0.00000 -0.00000 -0.00000 -2.48077 D56 0.52193 0.00000 0.00000 0.00000 0.00000 0.52193 D57 1.23356 -0.00000 0.00000 0.00000 0.00000 1.23356 D58 -2.04692 0.00000 0.00000 0.00001 0.00001 -2.04692 D59 -0.20536 -0.00000 0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 0.00000 0.00000 -2.55785 D61 2.32220 -0.00000 0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 -0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 -0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02242 D66 2.91692 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 -0.00000 0.00000 -0.00000 -0.00000 -2.83271 D68 0.51038 -0.00000 0.00000 -0.00000 -0.00000 0.51038 D69 0.50699 0.00000 0.00000 0.00000 0.00000 0.50699 D70 -2.43310 0.00000 0.00000 0.00000 0.00000 -2.43310 D71 -0.27126 -0.00000 0.00000 -0.00000 -0.00000 -0.27126 D72 2.65368 -0.00000 0.00000 -0.00000 -0.00000 2.65368 D73 2.74442 0.00000 0.00000 0.00000 0.00000 2.74442 D74 -0.25261 -0.00000 0.00000 -0.00000 -0.00000 -0.25261 D75 -0.11637 -0.00000 0.00000 -0.00000 -0.00000 -0.11638 D76 3.01204 0.00000 0.00000 0.00000 0.00000 3.01204 D77 1.20294 -0.00000 0.00000 -0.00001 -0.00001 1.20293 D78 -1.95183 0.00000 0.00000 0.00000 0.00000 -1.95183 D79 -2.73319 -0.00000 0.00000 -0.00001 -0.00001 -2.73320 D80 0.39523 -0.00000 0.00000 -0.00000 -0.00000 0.39523 D81 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D82 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D83 -3.13055 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D84 0.00441 -0.00000 0.00000 -0.00001 -0.00001 0.00440 D85 -3.04531 -0.00000 0.00000 -0.00004 -0.00004 -3.04536 D86 0.09750 -0.00000 0.00000 -0.00004 -0.00004 0.09746 D87 0.10319 -0.00000 0.00000 -0.00004 -0.00004 0.10315 D88 -3.03718 0.00000 0.00000 -0.00004 -0.00004 -3.03722 D89 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13470 D90 0.01362 0.00000 0.00000 -0.00000 -0.00000 0.01362 D91 0.00568 0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12919 -0.00000 0.00000 -0.00001 -0.00001 -3.12919 D93 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D94 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 0.00000 0.00001 0.00001 3.13207 D100 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 0.00000 0.00000 3.13721 D104 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.041152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636920 5.304884 7.292634 2 9 0 -1.112327 7.928890 3.839628 3 9 0 3.889878 9.619476 3.879520 4 8 0 3.111928 5.625455 4.902905 5 1 0 3.256003 5.387750 3.965301 6 7 0 5.261636 7.451530 0.951909 7 7 0 4.353245 6.048885 2.459976 8 7 0 4.952816 7.085691 3.083767 9 7 0 2.052650 7.543064 8.479019 10 7 0 -0.385712 9.409316 15.450010 11 6 0 4.561680 6.314314 1.182957 12 6 0 5.485890 7.911119 2.171142 13 6 0 4.938238 7.172803 4.535977 14 6 0 3.537419 6.927714 5.062589 15 6 0 2.418958 8.006986 4.925733 16 6 0 1.062359 7.512950 4.591956 17 6 0 0.117047 8.365538 4.152983 18 6 0 0.347492 9.796670 4.257181 19 6 0 1.635662 10.182243 4.203024 20 6 0 2.660475 9.346049 4.363883 21 6 0 3.072427 7.578969 6.295717 22 6 0 2.291771 6.919475 7.363197 23 6 0 1.000787 5.525856 8.868914 24 6 0 1.320366 6.766159 9.350005 25 6 0 0.952480 7.318227 10.667602 26 6 0 0.308864 6.531173 11.632044 27 6 0 -0.038655 7.064162 12.862968 28 6 0 0.260174 8.402505 13.146016 29 6 0 0.906755 9.198267 12.194224 30 6 0 1.248577 8.654613 10.965009 31 6 0 -0.097617 8.960182 14.422265 32 1 0 4.195792 5.665608 0.400366 33 1 0 6.011988 8.816032 2.438621 34 1 0 0.832102 6.462142 4.717013 35 1 0 -0.482329 10.433314 4.558882 36 1 0 3.700058 8.372173 6.689686 37 1 0 0.433140 4.738978 9.343530 38 1 0 0.080318 5.490928 11.427555 39 1 0 -0.536173 6.451672 13.606293 40 1 0 1.136105 10.233540 12.420403 41 1 0 1.748872 9.261394 10.219853 42 1 0 5.324480 8.148106 4.821099 43 1 0 5.582459 6.391195 4.947646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134882 0.000000 3 F 5.944818 5.280315 0.000000 4 O 2.826520 4.927545 4.195798 0.000000 5 H 3.701276 5.055245 4.279796 0.977938 0.000000 6 N 7.612584 7.013857 3.892636 4.854499 4.166807 7 N 5.593437 5.942250 3.870262 2.772735 1.976624 8 N 5.646326 6.169949 2.860616 2.971603 2.557201 9 N 2.567058 5.629377 5.370501 4.193791 5.144617 10 N 9.353085 11.726918 12.336980 11.738506 12.701718 11 C 6.848454 6.469862 4.318201 4.051459 3.210101 12 C 6.916409 6.805926 2.895564 4.280477 3.815598 13 C 4.689027 6.137256 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961327 1.379283 1.911734 15 C 3.676297 3.695362 2.420390 2.480407 2.912640 16 C 3.535440 2.338431 3.597205 2.803580 3.117892 17 C 4.640584 1.341720 3.985147 4.127923 4.330761 18 C 5.572498 2.407077 3.566865 5.045602 5.289915 19 C 5.773588 3.572267 2.345816 4.840817 5.066476 20 C 5.094729 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266481 2.399522 3.204057 22 C 1.743763 5.002233 4.688278 2.898307 3.849886 23 C 1.714104 5.961002 7.070970 4.494003 5.399120 24 C 2.543287 6.134671 6.683563 4.928245 5.885723 25 C 3.989038 7.159439 7.746103 6.384390 7.345325 26 C 4.700851 8.043328 9.080908 7.345666 8.292888 27 C 6.077107 9.128044 10.132390 8.680936 9.635020 28 C 6.764080 9.418966 10.026152 9.153873 10.116782 29 C 6.302155 8.688342 8.843683 8.413745 9.367720 30 C 4.985763 7.541326 7.623095 7.028299 7.981107 31 C 8.197650 10.681077 11.290893 10.584886 11.548036 32 H 7.360794 6.717671 5.275525 4.631331 3.697183 33 H 7.418276 7.314760 2.687948 4.966169 4.656106 34 H 2.936120 2.588814 4.474387 2.435612 2.755846 35 H 6.185904 2.680739 4.498896 6.012699 6.307550 36 H 3.745443 5.610559 3.080394 3.329106 4.065248 37 H 2.444486 6.546522 8.100845 5.261264 6.108585 38 H 4.422126 8.058703 9.409063 7.195819 8.110540 39 H 6.774936 9.894538 11.146076 9.473133 10.414474 40 H 7.129971 9.164963 8.994833 9.036100 9.973184 41 H 4.922918 7.118236 6.701638 6.583913 7.509726 42 H 5.271669 6.514893 2.260438 3.356464 3.553949 43 H 4.716600 6.957899 3.798357 2.586868 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183113 6.614694 6.142385 0.000000 10 N 15.681849 14.229940 13.668324 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812654 15.414426 12 C 1.322135 2.198687 1.341038 7.191100 14.596186 13 C 3.609407 2.432116 1.454894 4.900131 12.347572 14 C 4.488318 2.865573 2.438041 3.775604 11.377514 15 C 4.917380 3.695346 3.265281 3.602116 10.981489 16 C 5.557665 4.185541 4.194383 4.011339 11.117124 17 C 6.127730 5.116495 5.115261 4.810157 11.356279 18 C 6.369718 5.772511 5.471318 5.080376 11.223504 19 C 5.583388 5.244818 4.673851 5.042150 11.453299 20 C 4.690075 4.166728 3.464498 4.533713 11.497194 21 C 5.776258 4.323720 3.754439 2.409988 9.955399 22 C 7.085746 5.389729 5.042054 1.300423 8.874952 23 C 9.194673 7.251690 7.177712 2.308151 7.766239 24 C 9.302223 7.562098 7.250002 1.377838 6.863457 25 C 10.629265 8.974495 8.577373 2.459842 5.388398 26 C 11.808568 10.035758 9.744066 3.742496 4.831461 27 C 13.042870 11.337628 10.979437 4.880770 3.508986 28 C 13.214205 11.682646 11.180508 5.072719 2.596002 29 C 12.182188 10.795947 10.189898 4.225580 3.509296 30 C 10.854226 9.421484 8.848553 2.839406 4.832775 31 C 14.575600 13.091302 12.553173 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170878 33 H 2.152953 3.226296 2.128883 7.333704 14.511334 34 H 5.897089 4.202789 4.476225 4.100099 11.196702 35 H 7.409077 6.856485 6.551591 5.490641 10.939587 36 H 6.017324 4.869781 4.028287 2.569647 9.721752 37 H 10.054433 8.029097 8.069645 3.351580 7.731214 38 H 11.850281 9.949205 9.793023 4.098197 5.634811 39 H 13.955205 12.178219 11.885056 5.846545 3.488494 40 H 12.501437 11.272596 10.566410 4.859344 3.489096 41 H 10.075212 8.793103 8.119278 2.464842 5.650918 42 H 3.931895 3.305288 2.070069 4.944828 12.131393 43 H 4.146462 2.795826 2.086341 5.124153 12.451015 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622719 1.516470 0.000000 15 C 4.633008 4.123474 2.682264 1.560292 0.000000 16 C 5.030234 5.058311 3.891179 2.586489 1.481837 17 C 5.725673 5.740964 4.981283 3.820166 2.454485 18 C 6.271924 5.857474 5.295031 4.365229 2.817961 19 C 5.713428 4.910276 4.480468 3.866198 2.422313 20 C 4.787931 3.853584 3.152907 2.665627 1.472106 21 C 5.473348 4.790328 2.596711 1.470019 1.577046 22 C 6.611662 6.176017 3.880868 2.616200 2.672094 23 C 8.507382 8.406294 6.081964 4.784121 4.869896 24 C 8.798349 8.378460 6.035662 4.829426 4.724483 25 C 10.197679 9.648480 7.314659 6.184705 5.966071 26 C 11.283478 10.872650 8.496879 7.330658 7.183670 27 C 12.575691 12.064538 9.701548 8.582123 8.362325 28 C 12.883256 12.165420 9.875689 8.846307 8.508222 29 C 11.955068 11.094476 8.888425 7.933222 7.519100 30 C 10.589721 9.789775 7.559220 6.561977 6.185634 31 C 14.282470 13.504300 11.238027 10.244411 9.870454 32 H 1.080343 3.137247 4.463871 4.874699 5.396122 33 H 3.152567 1.080367 2.872638 4.071173 4.444114 34 H 5.140151 5.498976 4.171110 2.766753 2.224459 35 H 7.335193 6.905245 6.325662 5.357362 3.799883 36 H 5.941485 4.880472 2.758630 2.181824 2.210454 37 H 9.280166 9.329304 7.023672 5.723074 5.842968 38 H 11.212152 10.989027 8.597786 7.384354 7.353466 39 H 13.429306 13.006072 10.618843 9.477112 9.300748 40 H 12.384469 11.373725 9.272998 8.416188 7.922962 41 H 9.912752 8.976096 6.844027 5.936525 5.481811 42 H 4.144965 2.665425 1.087058 2.177444 2.910828 43 H 3.901382 3.166775 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635818 3.734202 4.061907 3.636026 2.650332 22 C 3.089246 4.138356 4.658949 4.589425 3.875576 23 C 4.716429 5.575374 6.319393 6.622351 6.135450 24 C 4.823204 5.569114 6.005608 6.185503 5.771754 25 C 6.079759 6.650945 6.899434 7.103526 6.838581 26 C 7.148040 7.703119 8.065578 8.383378 8.141239 27 C 8.356033 8.808045 9.037437 9.355233 9.204714 28 C 8.637520 8.994248 8.997928 9.221526 9.153010 29 C 7.788388 8.122723 7.979192 8.084478 8.025685 30 C 6.477181 6.911413 6.863760 6.943193 6.785750 31 C 10.003750 10.288724 10.209151 10.436981 10.436811 32 H 5.549820 6.165056 6.837405 6.435407 5.622483 33 H 5.552811 6.155673 6.029538 4.912421 3.901306 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380179 3.704264 2.727366 37 H 5.537896 6.339845 7.173460 7.582875 7.140239 38 H 7.195720 7.822028 8.368097 8.753363 8.450718 39 H 9.216284 9.667195 9.968740 10.346762 10.198928 40 H 8.288041 8.536870 8.212853 8.232709 8.247355 41 H 5.933092 6.346047 6.148483 6.087939 5.927105 42 H 4.315277 5.254618 5.273156 4.257594 2.956525 43 H 4.670777 5.865172 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100126 4.722896 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207420 4.267475 2.792397 29 C 6.488809 5.518151 4.955112 3.765077 2.422233 30 C 5.126961 4.131829 3.774141 2.485891 1.400732 31 C 8.831632 7.726843 6.621239 5.705457 4.230392 32 H 6.299052 7.326560 9.052286 9.464424 10.893409 33 H 5.004851 6.456655 8.791249 8.601194 9.775386 34 H 2.959504 3.056481 4.259503 4.668559 6.013060 35 H 4.878541 5.282696 6.697698 6.297030 7.005633 36 H 1.085497 2.132422 4.487384 3.914015 4.948111 37 H 4.931587 3.482929 1.080120 2.212842 2.945404 38 H 6.296697 4.842548 2.719398 2.734985 2.162687 39 H 8.230268 6.869669 5.065782 4.654206 3.406305 40 H 6.950386 6.155804 5.898617 4.635087 3.406622 41 H 4.470033 3.733606 4.042142 2.677023 2.147235 42 H 2.751392 4.143564 6.477293 6.201104 7.347427 43 H 3.086805 4.116138 6.092362 6.138958 7.417142 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916710 13.236424 13.617316 12.743332 11.368021 33 H 11.057361 12.179752 12.161525 11.017318 9.768082 34 H 6.935142 8.214452 8.668345 7.962452 6.634594 35 H 8.116791 8.972506 8.855189 7.858329 6.870100 36 H 6.270277 7.334731 7.315594 6.227753 4.936387 37 H 2.909415 4.244468 5.283015 5.313757 4.315823 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611611 9.726757 9.747623 8.659220 7.390342 43 H 8.515373 9.731502 9.979247 9.069440 7.753338 31 32 33 34 35 31 C 0.000000 32 H 15.030011 0.000000 33 H 13.451981 4.168720 0.000000 34 H 10.064617 5.530128 6.128873 0.000000 35 H 9.980203 7.868233 7.020489 4.186041 0.000000 36 H 8.634863 6.864896 4.859382 3.970495 5.126498 37 H 6.625240 9.746608 9.768505 4.953093 7.493757 38 H 4.586467 11.771428 11.271289 6.822009 8.480708 39 H 2.674091 14.050121 13.159997 8.993976 9.884939 40 H 2.674129 13.217752 11.199086 8.582428 8.028869 41 H 4.600057 10.739619 8.883697 6.241596 6.196631 42 H 11.056265 5.194191 2.568072 4.799455 6.245796 43 H 11.341577 4.809061 3.515613 4.756481 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622046 2.243450 0.000000 39 H 8.335072 4.695108 2.459673 0.000000 40 H 6.548256 6.336522 4.959113 4.301787 0.000000 41 H 4.130365 4.790755 4.296397 4.958220 2.482533 42 H 2.486075 7.483298 8.843477 10.696017 8.924177 43 H 3.240742 6.969154 8.548290 10.602523 9.506617 41 42 43 41 H 0.000000 42 H 6.570459 0.000000 43 H 7.122542 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2487129256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000046 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2224 2139. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2138 432. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000065 -0.000001054 2 9 0.000000029 0.000001549 -0.000000005 3 9 -0.000000088 0.000001232 0.000001002 4 8 0.000000051 0.000000910 -0.000000912 5 1 0.000000002 0.000001406 -0.000000910 6 7 0.000000249 0.000002592 0.000000212 7 7 -0.000000107 0.000001866 -0.000000692 8 7 0.000000101 0.000001806 -0.000000104 9 7 -0.000000082 -0.000000768 -0.000000168 10 7 -0.000000159 -0.000003891 0.000000742 11 6 0.000000193 0.000002627 -0.000000599 12 6 0.000000169 0.000002043 0.000000033 13 6 0.000000051 0.000001014 0.000000009 14 6 -0.000000073 0.000000432 -0.000000366 15 6 0.000000065 0.000001272 0.000000075 16 6 0.000000069 0.000001102 -0.000000081 17 6 0.000000206 0.000001172 0.000000486 18 6 -0.000000005 0.000001276 0.000000776 19 6 0.000000444 0.000001340 0.000001131 20 6 0.000000359 0.000001110 0.000000972 21 6 -0.000000024 0.000000314 0.000000152 22 6 -0.000000021 -0.000000241 -0.000000299 23 6 -0.000000126 -0.000000815 -0.000000925 24 6 -0.000000146 -0.000001100 -0.000000341 25 6 -0.000000132 -0.000001645 -0.000000215 26 6 -0.000000148 -0.000002066 -0.000000608 27 6 -0.000000168 -0.000002783 -0.000000307 28 6 -0.000000118 -0.000002841 0.000000209 29 6 -0.000000105 -0.000002345 0.000000568 30 6 -0.000000102 -0.000001922 0.000000476 31 6 -0.000000236 -0.000003230 0.000000801 32 1 0.000000124 0.000002916 -0.000000820 33 1 0.000000154 0.000001847 0.000000677 34 1 0.000000014 0.000001115 -0.000000589 35 1 0.000000132 0.000001225 0.000001293 36 1 0.000000071 0.000000020 0.000000422 37 1 -0.000000171 -0.000001079 -0.000001336 38 1 -0.000000155 -0.000002043 -0.000001002 39 1 -0.000000183 -0.000003009 -0.000000542 40 1 -0.000000114 -0.000002478 0.000001192 41 1 -0.000000088 -0.000001493 0.000000736 42 1 0.000000080 0.000000880 0.000000351 43 1 0.000000042 0.000000746 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003891 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000099 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 144 223 237 DE= 1.32D-11 DEPred=-1.04D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00759 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04002 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32838 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39324 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56243 0.57504 0.59920 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.48899167D-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: 0.10654 0.89346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 2.45744 -0.00000 -0.00000 0.00000 0.00000 2.45744 R14 2.60374 0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 -0.00000 0.00000 -0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86571 -0.00000 -0.00000 0.00000 -0.00000 2.86571 R19 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 0.00000 2.06612 R21 2.94853 0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 0.00000 0.00000 2.80027 R24 2.78188 -0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 0.00000 -0.00000 0.00000 -0.00000 2.98018 R26 2.54462 -0.00000 -0.00000 0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 0.00000 -0.00000 0.00000 -0.00000 2.74635 R29 2.54306 0.00000 0.00000 -0.00000 -0.00000 2.54306 R30 2.05706 0.00000 -0.00000 0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 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0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.387308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636911 5.304885 7.292631 2 9 0 -1.112326 7.928917 3.839627 3 9 0 3.889889 9.619471 3.879520 4 8 0 3.111916 5.625455 4.902900 5 1 0 3.255992 5.387751 3.965296 6 7 0 5.261645 7.451520 0.951912 7 7 0 4.353239 6.048881 2.459975 8 7 0 4.952816 7.085682 3.083768 9 7 0 2.052646 7.543064 8.479017 10 7 0 -0.385712 9.409310 15.450012 11 6 0 4.561680 6.314309 1.182957 12 6 0 5.485899 7.911107 2.171145 13 6 0 4.938235 7.172794 4.535979 14 6 0 3.537415 6.927712 5.062588 15 6 0 2.418960 8.006990 4.925733 16 6 0 1.062357 7.512963 4.591955 17 6 0 0.117051 8.365557 4.152983 18 6 0 0.347504 9.796687 4.257182 19 6 0 1.635676 10.182252 4.203026 20 6 0 2.660485 9.346053 4.363884 21 6 0 3.072425 7.578968 6.295716 22 6 0 2.291765 6.919475 7.363195 23 6 0 1.000780 5.525857 8.868912 24 6 0 1.320361 6.766159 9.350003 25 6 0 0.952477 7.318227 10.667601 26 6 0 0.308903 6.531159 11.632059 27 6 0 -0.038616 7.064146 12.862984 28 6 0 0.260173 8.402502 13.146017 29 6 0 0.906714 9.198277 12.194208 30 6 0 1.248536 8.654625 10.964993 31 6 0 -0.097617 8.960178 14.422267 32 1 0 4.195791 5.665605 0.400365 33 1 0 6.012002 8.816017 2.438626 34 1 0 0.832095 6.462156 4.717011 35 1 0 -0.482313 10.433336 4.558884 36 1 0 3.700061 8.372167 6.689687 37 1 0 0.433128 4.738983 9.343528 38 1 0 0.080393 5.490903 11.427584 39 1 0 -0.536100 6.451646 13.606323 40 1 0 1.136032 10.233560 12.420375 41 1 0 1.748799 9.261416 10.219824 42 1 0 5.324482 8.148095 4.821102 43 1 0 5.582452 6.391183 4.947648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134888 0.000000 3 F 5.944820 5.280314 0.000000 4 O 2.826520 4.927545 4.195797 0.000000 5 H 3.701276 5.055246 4.279794 0.977938 0.000000 6 N 7.612586 7.013866 3.892637 4.854499 4.166806 7 N 5.593437 5.942253 3.870260 2.772734 1.976622 8 N 5.646325 6.169952 2.860616 2.971602 2.557200 9 N 2.567058 5.629375 5.370503 4.193792 5.144618 10 N 9.353084 11.726917 12.336986 11.738507 12.701718 11 C 6.848455 6.469869 4.318200 4.051459 3.210100 12 C 6.916409 6.805933 2.895566 4.280477 3.815597 13 C 4.689025 6.137256 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961327 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480407 2.912641 16 C 3.535445 2.338431 3.597204 2.803581 3.117893 17 C 4.640590 1.341720 3.985146 4.127923 4.330762 18 C 5.572504 2.407077 3.566865 5.045602 5.289916 19 C 5.773592 3.572267 2.345816 4.840817 5.066476 20 C 5.094732 4.064138 1.349371 3.786446 4.022642 21 C 2.868098 4.864871 3.266483 2.399522 3.204057 22 C 1.743763 5.002233 4.688280 2.898307 3.849887 23 C 1.714104 5.961007 7.070973 4.494003 5.399121 24 C 2.543286 6.134673 6.683566 4.928245 5.885724 25 C 3.989037 7.159440 7.746106 6.384390 7.345326 26 C 4.700850 8.043358 9.080914 7.345663 8.292887 27 C 6.077107 9.128069 10.132397 8.680934 9.635019 28 C 6.764079 9.418966 10.026157 9.153874 10.116783 29 C 6.302154 8.688315 8.843686 8.413748 9.367722 30 C 4.985763 7.541296 7.623097 7.028302 7.981109 31 C 8.197649 10.681076 11.290898 10.584886 11.548037 32 H 7.360796 6.717679 5.275524 4.631331 3.697183 33 H 7.418277 7.314766 2.687951 4.966169 4.656105 34 H 2.936124 2.588814 4.474387 2.435613 2.755848 35 H 6.185910 2.680739 4.498895 6.012699 6.307551 36 H 3.745443 5.610559 3.080397 3.329106 4.065248 37 H 2.444487 6.546528 8.100848 5.261265 6.108587 38 H 4.422124 8.058757 9.409070 7.195813 8.110537 39 H 6.774935 9.894580 11.146084 9.473130 10.414472 40 H 7.129970 9.164918 8.994834 9.036104 9.973187 41 H 4.922917 7.118181 6.701636 6.583918 7.509729 42 H 5.271667 6.514892 2.260438 3.356464 3.553949 43 H 4.716596 6.957900 3.798356 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614694 6.142385 0.000000 10 N 15.681853 14.229941 13.668326 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414428 12 C 1.322135 2.198687 1.341038 7.191101 14.596189 13 C 3.609407 2.432116 1.454894 4.900130 12.347573 14 C 4.488319 2.865573 2.438041 3.775604 11.377515 15 C 4.917384 3.695347 3.265283 3.602116 10.981490 16 C 5.557672 4.185544 4.194385 4.011337 11.117124 17 C 6.127738 5.116498 5.115263 4.810155 11.356278 18 C 6.369726 5.772514 5.471320 5.080375 11.223507 19 C 5.583395 5.244819 4.673853 5.042150 11.453303 20 C 4.690080 4.166728 3.464499 4.533713 11.497198 21 C 5.776260 4.323721 3.754439 2.409988 9.955401 22 C 7.085747 5.389729 5.042054 1.300423 8.874952 23 C 9.194675 7.251690 7.177711 2.308151 7.766238 24 C 9.302225 7.562098 7.250002 1.377838 6.863457 25 C 10.629267 8.974494 8.577372 2.459842 5.388398 26 C 11.808568 10.035755 9.744060 3.742495 4.831461 27 C 13.042871 11.337626 10.979432 4.880769 3.508986 28 C 13.214208 11.682646 11.180508 5.072719 2.596002 29 C 12.182193 10.795950 10.189903 4.225581 3.509296 30 C 10.854230 9.421487 8.848558 2.839408 4.832775 31 C 14.575603 13.091302 12.553173 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170881 33 H 2.152953 3.226296 2.128883 7.333706 14.511337 34 H 5.897095 4.202793 4.476227 4.100097 11.196700 35 H 7.409085 6.856488 6.551593 5.490640 10.939590 36 H 6.017326 4.869781 4.028287 2.569648 9.721754 37 H 10.054435 8.029097 8.069645 3.351580 7.731210 38 H 11.850278 9.949199 9.793012 4.098193 5.634811 39 H 13.955204 12.178215 11.885048 5.846543 3.488493 40 H 12.501443 11.272601 10.566419 4.859347 3.489097 41 H 10.075218 8.793108 8.119288 2.464846 5.650918 42 H 3.931895 3.305288 2.070069 4.944827 12.131394 43 H 4.146461 2.795827 2.086341 5.124151 12.451013 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622720 1.516470 0.000000 15 C 4.633012 4.123477 2.682264 1.560293 0.000000 16 C 5.030239 5.058316 3.891180 2.586489 1.481837 17 C 5.725679 5.740970 4.981283 3.820166 2.454485 18 C 6.271930 5.857479 5.295031 4.365229 2.817961 19 C 5.713432 4.910281 4.480468 3.866198 2.422313 20 C 4.787934 3.853588 3.152906 2.665627 1.472106 21 C 5.473349 4.790330 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880867 2.616200 2.672094 23 C 8.507384 8.406294 6.081962 4.784121 4.869899 24 C 8.798350 8.378461 6.035660 4.829426 4.724484 25 C 10.197680 9.648481 7.314657 6.184705 5.966072 26 C 11.283479 10.872646 8.496868 7.330655 7.183678 27 C 12.575692 12.064536 9.701540 8.582120 8.362331 28 C 12.883258 12.165422 9.875688 8.846307 8.508223 29 C 11.955071 11.094482 8.888432 7.933225 7.519094 30 C 10.589723 9.789782 7.559228 6.561980 6.185627 31 C 14.282472 13.504302 11.238027 10.244411 9.870455 32 H 1.080343 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872637 4.071174 4.444118 34 H 5.140156 5.498980 4.171111 2.766753 2.224459 35 H 7.335199 6.905251 6.325662 5.357362 3.799883 36 H 5.941485 4.880473 2.758629 2.181824 2.210454 37 H 9.280168 9.329305 7.023671 5.723074 5.842971 38 H 11.212150 10.989019 8.597767 7.384348 7.353479 39 H 13.429306 13.006067 10.618830 9.477108 9.300759 40 H 12.384473 11.373735 9.273012 8.416193 7.922952 41 H 9.912755 8.976106 6.844045 5.936532 5.481797 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166774 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734202 4.061907 3.636027 2.650332 22 C 3.089246 4.138356 4.658950 4.589426 3.875577 23 C 4.716433 5.575379 6.319399 6.622356 6.135453 24 C 4.823205 5.569115 6.005612 6.185506 5.771756 25 C 6.079759 6.650946 6.899437 7.103530 6.838583 26 C 7.148056 7.703143 8.065604 8.383397 8.141249 27 C 8.356046 8.808066 9.037460 9.355250 9.204724 28 C 8.637520 8.994248 8.997931 9.221529 9.153013 29 C 7.788374 8.122702 7.979172 8.084466 8.025679 30 C 6.477165 6.911389 6.863737 6.943178 6.785743 31 C 10.003749 10.288724 10.209154 10.436985 10.436814 32 H 5.549826 6.165063 6.837411 6.435412 5.622486 33 H 5.552816 6.155679 6.029544 4.912427 3.901311 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380180 3.704265 2.727367 37 H 5.537900 6.339850 7.173466 7.582879 7.140242 38 H 7.195749 7.822070 8.368140 8.753393 8.450734 39 H 9.216306 9.667228 9.968775 10.346788 10.198942 40 H 8.288018 8.536833 8.212816 8.232685 8.247343 41 H 5.933060 6.346001 6.148434 6.087905 5.927088 42 H 4.315276 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126964 4.131830 3.774139 2.485891 1.400732 31 C 8.831632 7.726844 6.621237 5.705457 4.230392 32 H 6.299054 7.326562 9.052288 9.464425 10.893411 33 H 5.004853 6.456657 8.791250 8.601194 9.775388 34 H 2.959503 3.056480 4.259506 4.668559 6.013059 35 H 4.878541 5.282697 6.697705 6.297034 7.005637 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931588 3.482929 1.080120 2.212842 2.945403 38 H 6.296692 4.842545 2.719400 2.734984 2.162687 39 H 8.230266 6.869668 5.065782 4.654205 3.406304 40 H 6.950390 6.155806 5.898614 4.635087 3.406622 41 H 4.470038 3.733608 4.042140 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201103 7.347425 43 H 3.086803 4.116136 6.092357 6.138954 7.417138 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916713 13.236427 13.617318 12.743334 11.368022 33 H 11.057357 12.179748 12.161528 11.017326 9.768091 34 H 6.935156 8.214464 8.668344 7.962437 6.634578 35 H 8.116823 8.972535 8.855191 7.858304 6.870071 36 H 6.270271 7.334726 7.315596 6.227760 4.936395 37 H 2.909417 4.244467 5.283012 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611600 9.726748 9.747623 8.659230 7.390352 43 H 8.515355 9.731486 9.979244 9.069451 7.753350 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064615 5.530134 6.128878 0.000000 35 H 9.980205 7.868240 7.020495 4.186041 0.000000 36 H 8.634865 6.864897 4.859383 3.970494 5.126499 37 H 6.625237 9.746611 9.768506 4.953096 7.493764 38 H 4.586467 11.771431 11.271279 6.822036 8.480761 39 H 2.674091 14.050124 13.159990 8.993995 9.884983 40 H 2.674128 13.217753 11.199099 8.582406 8.028822 41 H 4.600057 10.739619 8.883711 6.241567 6.196571 42 H 11.056265 5.194191 2.568072 4.799455 6.245794 43 H 11.341575 4.809062 3.515611 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622034 2.243456 0.000000 39 H 8.335065 4.695108 2.459674 0.000000 40 H 6.548268 6.336517 4.959113 4.301787 0.000000 41 H 4.130382 4.790750 4.296397 4.958220 2.482533 42 H 2.486074 7.483296 8.843457 10.696003 8.924193 43 H 3.240740 6.969150 8.548258 10.602499 9.506638 41 42 43 41 H 0.000000 42 H 6.570479 0.000000 43 H 7.122568 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276226 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2484741717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3137 2956. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3010 901. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 -0.000000174 -0.000001060 2 9 0.000000135 0.000001549 0.000000063 3 9 0.000000228 0.000001327 0.000000937 4 8 -0.000000003 0.000000899 -0.000000860 5 1 0.000000001 0.000001332 -0.000000979 6 7 0.000000184 0.000002654 -0.000000090 7 7 0.000000105 0.000002048 -0.000000608 8 7 0.000000076 0.000001597 -0.000000108 9 7 -0.000000013 -0.000000694 -0.000000071 10 7 -0.000000166 -0.000003832 0.000000743 11 6 0.000000135 0.000002549 -0.000000481 12 6 0.000000107 0.000002009 0.000000267 13 6 0.000000037 0.000000978 -0.000000180 14 6 0.000000018 0.000000807 -0.000000201 15 6 0.000000111 0.000000778 0.000000191 16 6 0.000000061 0.000001145 -0.000000095 17 6 0.000000071 0.000001392 0.000000308 18 6 0.000000124 0.000001280 0.000000937 19 6 0.000000022 0.000001363 0.000001138 20 6 0.000000212 0.000001143 0.000000980 21 6 0.000000042 0.000000225 -0.000000011 22 6 -0.000000077 -0.000000168 -0.000000281 23 6 -0.000000149 -0.000000902 -0.000001014 24 6 -0.000000100 -0.000001088 -0.000000413 25 6 -0.000000150 -0.000001683 -0.000000143 26 6 -0.000000209 -0.000002105 -0.000000520 27 6 -0.000000216 -0.000002697 -0.000000329 28 6 -0.000000139 -0.000002812 0.000000285 29 6 -0.000000071 -0.000002375 0.000000667 30 6 -0.000000049 -0.000001816 0.000000479 31 6 -0.000000208 -0.000003389 0.000000647 32 1 0.000000120 0.000002921 -0.000000835 33 1 0.000000194 0.000001918 0.000000674 34 1 0.000000026 0.000001077 -0.000000575 35 1 0.000000223 0.000001145 0.000001246 36 1 0.000000047 0.000000028 0.000000413 37 1 -0.000000171 -0.000001056 -0.000001357 38 1 -0.000000209 -0.000001991 -0.000001030 39 1 -0.000000247 -0.000002971 -0.000000601 40 1 -0.000000049 -0.000002507 0.000001203 41 1 -0.000000017 -0.000001518 0.000000754 42 1 0.000000074 0.000000830 0.000000374 43 1 0.000000004 0.000000786 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000027 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 223 238 DE= -1.82D-11 DEPred=-5.39D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00759 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04001 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32839 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39324 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56242 0.57504 0.59921 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.02036670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84717 0.15283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 R13 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0.01362 -0.00000 -0.00000 -0.00000 -0.00000 0.01362 D91 0.00568 0.00000 -0.00000 -0.00000 -0.00000 0.00568 D92 -3.12919 0.00000 -0.00000 0.00000 -0.00000 -3.12919 D93 3.13595 0.00000 0.00000 0.00000 0.00000 3.13596 D94 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 -0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13206 -0.00000 0.00000 -0.00000 0.00000 3.13206 D100 -0.00629 0.00000 0.00000 -0.00000 0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13721 -0.00000 0.00000 -0.00000 0.00000 3.13721 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00238 0.00000 -0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.745853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636912 5.304886 7.292631 2 9 0 -1.112327 7.928913 3.839625 3 9 0 3.889885 9.619472 3.879518 4 8 0 3.111917 5.625456 4.902901 5 1 0 3.255993 5.387752 3.965297 6 7 0 5.261649 7.451519 0.951912 7 7 0 4.353240 6.048883 2.459976 8 7 0 4.952816 7.085684 3.083768 9 7 0 2.052644 7.543065 8.479016 10 7 0 -0.385707 9.409310 15.450014 11 6 0 4.561683 6.314308 1.182957 12 6 0 5.485901 7.911107 2.171145 13 6 0 4.938235 7.172796 4.535979 14 6 0 3.537414 6.927713 5.062588 15 6 0 2.418958 8.006990 4.925732 16 6 0 1.062356 7.512961 4.591953 17 6 0 0.117049 8.365554 4.152982 18 6 0 0.347500 9.796684 4.257182 19 6 0 1.635672 10.182251 4.203026 20 6 0 2.660482 9.346053 4.363883 21 6 0 3.072423 7.578969 6.295716 22 6 0 2.291764 6.919475 7.363194 23 6 0 1.000780 5.525857 8.868912 24 6 0 1.320360 6.766160 9.350003 25 6 0 0.952477 7.318227 10.667601 26 6 0 0.308896 6.531161 11.632057 27 6 0 -0.038621 7.064148 12.862982 28 6 0 0.260174 8.402502 13.146018 29 6 0 0.906721 9.198275 12.194211 30 6 0 1.248542 8.654623 10.964995 31 6 0 -0.097614 8.960177 14.422268 32 1 0 4.195795 5.665603 0.400366 33 1 0 6.012004 8.816017 2.438626 34 1 0 0.832095 6.462154 4.717008 35 1 0 -0.482317 10.433332 4.558884 36 1 0 3.700058 8.372168 6.689687 37 1 0 0.433130 4.738982 9.343528 38 1 0 0.080381 5.490907 11.427579 39 1 0 -0.536109 6.451649 13.606319 40 1 0 1.136045 10.233557 12.420380 41 1 0 1.748809 9.261413 10.219828 42 1 0 5.324479 8.148099 4.821102 43 1 0 5.582452 6.391187 4.947649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134888 0.000000 3 F 5.944821 5.280313 0.000000 4 O 2.826521 4.927545 4.195798 0.000000 5 H 3.701277 5.055246 4.279794 0.977938 0.000000 6 N 7.612587 7.013869 3.892639 4.854500 4.166806 7 N 5.593436 5.942253 3.870260 2.772734 1.976622 8 N 5.646325 6.169952 2.860616 2.971602 2.557200 9 N 2.567058 5.629375 5.370504 4.193792 5.144617 10 N 9.353084 11.726921 12.336987 11.738506 12.701718 11 C 6.848455 6.469870 4.318201 4.051459 3.210100 12 C 6.916410 6.805935 2.895568 4.280477 3.815598 13 C 4.689025 6.137256 2.741569 2.421638 2.518332 14 C 3.349414 4.911021 2.961327 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480407 2.912640 16 C 3.535445 2.338431 3.597204 2.803581 3.117893 17 C 4.640589 1.341720 3.985146 4.127923 4.330762 18 C 5.572503 2.407077 3.566865 5.045602 5.289916 19 C 5.773591 3.572267 2.345816 4.840817 5.066476 20 C 5.094732 4.064138 1.349371 3.786447 4.022642 21 C 2.868098 4.864871 3.266483 2.399522 3.204057 22 C 1.743763 5.002233 4.688281 2.898307 3.849886 23 C 1.714104 5.961008 7.070974 4.494003 5.399121 24 C 2.543286 6.134674 6.683566 4.928245 5.885724 25 C 3.989037 7.159442 7.746107 6.384390 7.345326 26 C 4.700850 8.043356 9.080915 7.345663 8.292887 27 C 6.077107 9.128068 10.132397 8.680935 9.635019 28 C 6.764079 9.418969 10.026158 9.153874 10.116782 29 C 6.302154 8.688322 8.843687 8.413747 9.367722 30 C 4.985763 7.541303 7.623098 7.028301 7.981108 31 C 8.197650 10.681080 11.290899 10.584886 11.548037 32 H 7.360797 6.717681 5.275525 4.631331 3.697183 33 H 7.418278 7.314769 2.687954 4.966169 4.656106 34 H 2.936126 2.588814 4.474386 2.435612 2.755847 35 H 6.185909 2.680740 4.498895 6.012699 6.307550 36 H 3.745442 5.610559 3.080398 3.329106 4.065248 37 H 2.444487 6.546529 8.100849 5.261265 6.108587 38 H 4.422125 8.058750 9.409070 7.195814 8.110537 39 H 6.774935 9.894577 11.146085 9.473130 10.414473 40 H 7.129970 9.164928 8.994836 9.036103 9.973186 41 H 4.922917 7.118191 6.701638 6.583917 7.509728 42 H 5.271667 6.514892 2.260438 3.356464 3.553949 43 H 4.716596 6.957900 3.798357 2.586869 2.717408 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183117 6.614694 6.142385 0.000000 10 N 15.681854 14.229940 13.668325 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414429 12 C 1.322135 2.198687 1.341038 7.191102 14.596190 13 C 3.609407 2.432116 1.454894 4.900130 12.347571 14 C 4.488320 2.865572 2.438041 3.775604 11.377514 15 C 4.917386 3.695347 3.265283 3.602116 10.981492 16 C 5.557674 4.185543 4.194385 4.011338 11.117127 17 C 6.127742 5.116498 5.115264 4.810155 11.356281 18 C 6.369731 5.772514 5.471321 5.080374 11.223509 19 C 5.583399 5.244820 4.673853 5.042149 11.453304 20 C 4.690083 4.166729 3.464500 4.533713 11.497198 21 C 5.776261 4.323720 3.754439 2.409988 9.955400 22 C 7.085749 5.389728 5.042054 1.300423 8.874952 23 C 9.194676 7.251690 7.177711 2.308151 7.766238 24 C 9.302226 7.562098 7.250002 1.377838 6.863457 25 C 10.629269 8.974494 8.577372 2.459842 5.388398 26 C 11.808570 10.035755 9.744061 3.742495 4.831461 27 C 13.042872 11.337626 10.979432 4.880769 3.508986 28 C 13.214210 11.682645 11.180508 5.072719 2.596002 29 C 12.182194 10.795949 10.189902 4.225581 3.509296 30 C 10.854231 9.421486 8.848557 2.839407 4.832775 31 C 14.575605 13.091302 12.553173 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566362 16.170882 33 H 2.152953 3.226296 2.128883 7.333707 14.511338 34 H 5.897096 4.202791 4.476226 4.100099 11.196704 35 H 7.409090 6.856488 6.551594 5.490638 10.939592 36 H 6.017327 4.869780 4.028287 2.569647 9.721753 37 H 10.054436 8.029097 8.069645 3.351580 7.731211 38 H 11.850280 9.949200 9.793014 4.098194 5.634811 39 H 13.955206 12.178216 11.885049 5.846543 3.488493 40 H 12.501444 11.272599 10.566417 4.859347 3.489096 41 H 10.075219 8.793107 8.119286 2.464845 5.650918 42 H 3.931895 3.305288 2.070069 4.944827 12.131392 43 H 4.146460 2.795828 2.086341 5.124151 12.451011 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633013 4.123479 2.682264 1.560292 0.000000 16 C 5.030240 5.058317 3.891179 2.586489 1.481837 17 C 5.725681 5.740972 4.981283 3.820166 2.454485 18 C 6.271932 5.857483 5.295031 4.365229 2.817961 19 C 5.713434 4.910284 4.480468 3.866198 2.422313 20 C 4.787936 3.853591 3.152906 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176020 3.880867 2.616200 2.672094 23 C 8.507384 8.406295 6.081962 4.784121 4.869899 24 C 8.798351 8.378462 6.035660 4.829426 4.724484 25 C 10.197681 9.648482 7.314657 6.184705 5.966073 26 C 11.283479 10.872648 8.496869 7.330655 7.183678 27 C 12.575693 12.064537 9.701540 8.582121 8.362331 28 C 12.883258 12.165423 9.875687 8.846307 8.508224 29 C 11.955071 11.094483 8.888430 7.933225 7.519096 30 C 10.589724 9.789782 7.559226 6.561979 6.185629 31 C 14.282473 13.504303 11.238025 10.244411 9.870456 32 H 1.080344 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071175 4.444120 34 H 5.140156 5.498980 4.171110 2.766753 2.224459 35 H 7.335202 6.905255 6.325662 5.357362 3.799883 36 H 5.941486 4.880474 2.758629 2.181824 2.210454 37 H 9.280168 9.329306 7.023671 5.723074 5.842971 38 H 11.212151 10.989021 8.597770 7.384348 7.353477 39 H 13.429307 13.006069 10.618831 9.477108 9.300758 40 H 12.384473 11.373734 9.273008 8.416192 7.922955 41 H 9.912755 8.976106 6.844041 5.936530 5.481800 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061907 3.636026 2.650332 22 C 3.089246 4.138356 4.658949 4.589426 3.875577 23 C 4.716434 5.575379 6.319398 6.622355 6.135453 24 C 4.823206 5.569115 6.005611 6.185505 5.771756 25 C 6.079761 6.650947 6.899436 7.103529 6.838583 26 C 7.148055 7.703140 8.065601 8.383394 8.141248 27 C 8.356046 8.808064 9.037458 9.355248 9.204723 28 C 8.637522 8.994250 8.997932 9.221530 9.153013 29 C 7.788378 8.122707 7.979176 8.084468 8.025681 30 C 6.477169 6.911394 6.863741 6.943180 6.785744 31 C 10.003752 10.288727 10.209155 10.436985 10.436814 32 H 5.549827 6.165065 6.837414 6.435414 5.622488 33 H 5.552818 6.155683 6.029549 4.912432 3.901315 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380179 3.704264 2.727367 37 H 5.537902 6.339851 7.173466 7.582879 7.140243 38 H 7.195746 7.822065 8.368134 8.753388 8.450732 39 H 9.216305 9.667225 9.968771 10.346785 10.198941 40 H 8.288023 8.536841 8.212823 8.232689 8.247346 41 H 5.933066 6.346009 6.148442 6.087911 5.927090 42 H 4.315275 5.254617 5.273155 4.257592 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488811 5.518152 4.955110 3.765077 2.422233 30 C 5.126963 4.131830 3.774139 2.485891 1.400732 31 C 8.831632 7.726844 6.621238 5.705457 4.230392 32 H 6.299054 7.326562 9.052288 9.464426 10.893411 33 H 5.004855 6.456658 8.791251 8.601196 9.775389 34 H 2.959504 3.056481 4.259508 4.668561 6.013062 35 H 4.878540 5.282695 6.697703 6.297032 7.005636 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931587 3.482929 1.080120 2.212842 2.945403 38 H 6.296693 4.842545 2.719400 2.734985 2.162687 39 H 8.230266 6.869668 5.065782 4.654205 3.406305 40 H 6.950389 6.155806 5.898615 4.635087 3.406622 41 H 4.470037 3.733608 4.042141 2.677023 2.147235 42 H 2.751391 4.143563 6.477291 6.201102 7.347425 43 H 3.086803 4.116136 6.092357 6.138954 7.417138 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916714 13.236428 13.617319 12.743335 11.368023 33 H 11.057359 12.179750 12.161529 11.017327 9.768091 34 H 6.935157 8.214465 8.668347 7.962443 6.634583 35 H 8.116818 8.972531 8.855192 7.858308 6.870075 36 H 6.270272 7.334727 7.315595 6.227758 4.936393 37 H 2.909416 4.244468 5.283012 5.313754 4.315820 38 H 1.084508 2.132986 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611601 9.726749 9.747622 8.659227 7.390349 43 H 8.515356 9.731487 9.979242 9.069447 7.753346 31 32 33 34 35 31 C 0.000000 32 H 15.030014 0.000000 33 H 13.451985 4.168720 0.000000 34 H 10.064619 5.530133 6.128879 0.000000 35 H 9.980206 7.868243 7.020499 4.186041 0.000000 36 H 8.634864 6.864897 4.859384 3.970495 5.126498 37 H 6.625238 9.746612 9.768507 4.953099 7.493764 38 H 4.586467 11.771431 11.271282 6.822035 8.480752 39 H 2.674091 14.050125 13.159993 8.993995 9.884977 40 H 2.674129 13.217754 11.199099 8.582412 8.028830 41 H 4.600057 10.739620 8.883711 6.241574 6.196580 42 H 11.056264 5.194191 2.568073 4.799454 6.245793 43 H 11.341573 4.809062 3.515610 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622035 2.243455 0.000000 39 H 8.335065 4.695108 2.459674 0.000000 40 H 6.548265 6.336518 4.959113 4.301787 0.000000 41 H 4.130378 4.790751 4.296397 4.958220 2.482533 42 H 2.486074 7.483296 8.843460 10.696004 8.924189 43 H 3.240739 6.969150 8.548262 10.602501 9.506632 41 42 43 41 H 0.000000 42 H 6.570474 0.000000 43 H 7.122562 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276225 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2483604427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1793 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1910 11. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000135 -0.000000182 -0.000001061 2 9 0.000000144 0.000001552 0.000000093 3 9 0.000000317 0.000001385 0.000000971 4 8 -0.000000028 0.000000929 -0.000000889 5 1 -0.000000004 0.000001296 -0.000000997 6 7 0.000000133 0.000002678 -0.000000084 7 7 0.000000165 0.000002036 -0.000000605 8 7 0.000000099 0.000001576 -0.000000195 9 7 -0.000000043 -0.000000718 -0.000000006 10 7 -0.000000210 -0.000003853 0.000000712 11 6 0.000000072 0.000002520 -0.000000471 12 6 0.000000128 0.000002028 0.000000362 13 6 0.000000037 0.000000973 -0.000000155 14 6 0.000000088 0.000000838 -0.000000215 15 6 0.000000066 0.000000753 0.000000264 16 6 0.000000014 0.000001151 -0.000000093 17 6 0.000000131 0.000001455 0.000000241 18 6 0.000000176 0.000001237 0.000001035 19 6 0.000000007 0.000001354 0.000001199 20 6 0.000000078 0.000001079 0.000000778 21 6 0.000000049 0.000000233 -0.000000046 22 6 -0.000000029 -0.000000202 -0.000000274 23 6 -0.000000152 -0.000000864 -0.000001004 24 6 -0.000000073 -0.000001095 -0.000000420 25 6 -0.000000131 -0.000001701 -0.000000108 26 6 -0.000000107 -0.000002114 -0.000000540 27 6 -0.000000173 -0.000002804 -0.000000329 28 6 -0.000000133 -0.000002861 0.000000215 29 6 -0.000000083 -0.000002290 0.000000595 30 6 -0.000000126 -0.000001844 0.000000414 31 6 -0.000000206 -0.000003281 0.000000807 32 1 0.000000108 0.000002930 -0.000000838 33 1 0.000000193 0.000001937 0.000000676 34 1 0.000000019 0.000001050 -0.000000540 35 1 0.000000235 0.000001159 0.000001196 36 1 0.000000031 0.000000044 0.000000409 37 1 -0.000000186 -0.000001041 -0.000001372 38 1 -0.000000172 -0.000001997 -0.000001008 39 1 -0.000000214 -0.000002984 -0.000000571 40 1 -0.000000106 -0.000002474 0.000001194 41 1 -0.000000071 -0.000001503 0.000000755 42 1 0.000000085 0.000000831 0.000000352 43 1 0.000000007 0.000000784 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003853 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000063 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 223 239 DE= 2.32D-11 DEPred=-1.75D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00760 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04002 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32838 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39324 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56242 0.57503 0.59921 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.12401661D-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: 0.18563 0.81437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 0.00000 -0.00000 0.00000 3.23919 R3 2.53548 -0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 -0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 -0.00000 0.00000 2.45744 R14 2.60374 0.00000 -0.00000 0.00000 -0.00000 2.60374 R15 2.18832 -0.00000 0.00000 -0.00000 -0.00000 2.18832 R16 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86571 -0.00000 0.00000 -0.00000 0.00000 2.86571 R19 2.05424 -0.00000 -0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 -0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94853 -0.00000 0.00000 -0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 -0.00000 -0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 0.00000 -0.00000 0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 -0.00000 0.00000 0.00000 2.98018 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74635 -0.00000 -0.00000 -0.00000 -0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 0.00000 2.54306 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 0.00000 -0.00000 0.00000 0.00000 2.51791 R32 2.79262 0.00000 0.00000 -0.00000 0.00000 2.79262 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 -0.00000 -0.00000 0.00000 0.00000 2.58550 R35 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 -0.00000 0.00000 0.00000 2.78770 R37 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R38 2.64700 0.00000 -0.00000 0.00000 0.00000 2.64700 R39 2.61850 -0.00000 0.00000 -0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 -0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R43 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 -0.00000 0.00000 0.00000 2.71742 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00000 -0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 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0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.727523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636915 5.304883 7.292632 2 9 0 -1.112325 7.928917 3.839632 3 9 0 3.889889 9.619472 3.879522 4 8 0 3.111918 5.625454 4.902900 5 1 0 3.255993 5.387751 3.965295 6 7 0 5.261640 7.451522 0.951909 7 7 0 4.353239 6.048881 2.459974 8 7 0 4.952815 7.085683 3.083766 9 7 0 2.052648 7.543062 8.479017 10 7 0 -0.385718 9.409314 15.450008 11 6 0 4.561677 6.314310 1.182955 12 6 0 5.485895 7.911108 2.171143 13 6 0 4.938236 7.172793 4.535977 14 6 0 3.537417 6.927711 5.062588 15 6 0 2.418962 8.006989 4.925735 16 6 0 1.062359 7.512962 4.591957 17 6 0 0.117052 8.365556 4.152987 18 6 0 0.347505 9.796686 4.257189 19 6 0 1.635677 10.182252 4.203032 20 6 0 2.660486 9.346053 4.363887 21 6 0 3.072428 7.578966 6.295717 22 6 0 2.291768 6.919473 7.363195 23 6 0 1.000782 5.525856 8.868912 24 6 0 1.320363 6.766158 9.350003 25 6 0 0.952478 7.318227 10.667601 26 6 0 0.308901 6.531159 11.632058 27 6 0 -0.038619 7.064148 12.862982 28 6 0 0.260170 8.402504 13.146014 29 6 0 0.906713 9.198278 12.194207 30 6 0 1.248537 8.654624 10.964992 31 6 0 -0.097622 8.960181 14.422263 32 1 0 4.195787 5.665606 0.400363 33 1 0 6.011998 8.816019 2.438623 34 1 0 0.832097 6.462155 4.717011 35 1 0 -0.482312 10.433335 4.558893 36 1 0 3.700064 8.372165 6.689688 37 1 0 0.433131 4.738981 9.343528 38 1 0 0.080390 5.490904 11.427582 39 1 0 -0.536106 6.451649 13.606320 40 1 0 1.136033 10.233561 12.420373 41 1 0 1.748803 9.261415 10.219824 42 1 0 5.324483 8.148095 4.821100 43 1 0 5.582454 6.391182 4.947645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134889 0.000000 3 F 5.944820 5.280314 0.000000 4 O 2.826521 4.927545 4.195798 0.000000 5 H 3.701277 5.055246 4.279795 0.977938 0.000000 6 N 7.612585 7.013863 3.892637 4.854498 4.166805 7 N 5.593437 5.942253 3.870262 2.772734 1.976622 8 N 5.646325 6.169951 2.860617 2.971602 2.557200 9 N 2.567058 5.629372 5.370502 4.193792 5.144618 10 N 9.353084 11.726908 12.336982 11.738507 12.701719 11 C 6.848454 6.469867 4.318202 4.051458 3.210100 12 C 6.916409 6.805929 2.895566 4.280476 3.815597 13 C 4.689025 6.137256 2.741570 2.421638 2.518332 14 C 3.349414 4.911021 2.961328 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480407 2.912641 16 C 3.535445 2.338431 3.597204 2.803581 3.117893 17 C 4.640590 1.341720 3.985146 4.127923 4.330763 18 C 5.572503 2.407077 3.566865 5.045602 5.289917 19 C 5.773591 3.572267 2.345816 4.840817 5.066477 20 C 5.094732 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864872 3.266483 2.399522 3.204057 22 C 1.743763 5.002232 4.688280 2.898307 3.849887 23 C 1.714104 5.961005 7.070972 4.494004 5.399121 24 C 2.543286 6.134670 6.683564 4.928246 5.885724 25 C 3.989037 7.159435 7.746104 6.384390 7.345326 26 C 4.700850 8.043352 9.080912 7.345664 8.292888 27 C 6.077107 9.128062 10.132394 8.680935 9.635020 28 C 6.764079 9.418959 10.026154 9.153874 10.116783 29 C 6.302154 8.688309 8.843683 8.413748 9.367722 30 C 4.985763 7.541292 7.623094 7.028302 7.981109 31 C 8.197650 10.681068 11.290895 10.584887 11.548037 32 H 7.360796 6.717678 5.275526 4.631330 3.697182 33 H 7.418277 7.314762 2.687949 4.966168 4.656105 34 H 2.936126 2.588814 4.474386 2.435612 2.755847 35 H 6.185909 2.680739 4.498895 6.012698 6.307551 36 H 3.745442 5.610559 3.080396 3.329106 4.065248 37 H 2.444487 6.546526 8.100848 5.261266 6.108588 38 H 4.422125 8.058751 9.409069 7.195815 8.110538 39 H 6.774935 9.894572 11.146082 9.473131 10.414473 40 H 7.129970 9.164913 8.994830 9.036104 9.973186 41 H 4.922917 7.118178 6.701633 6.583918 7.509728 42 H 5.271668 6.514892 2.260438 3.356464 3.553948 43 H 4.716597 6.957900 3.798357 2.586869 2.717407 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183115 6.614694 6.142385 0.000000 10 N 15.681852 14.229941 13.668326 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812655 15.414427 12 C 1.322135 2.198687 1.341038 7.191100 14.596189 13 C 3.609407 2.432116 1.454894 4.900131 12.347575 14 C 4.488318 2.865573 2.438041 3.775604 11.377515 15 C 4.917383 3.695347 3.265282 3.602115 10.981488 16 C 5.557669 4.185544 4.194384 4.011336 11.117120 17 C 6.127736 5.116498 5.115263 4.810152 11.356271 18 C 6.369725 5.772515 5.471320 5.080371 11.223497 19 C 5.583395 5.244821 4.673853 5.042146 11.453294 20 C 4.690080 4.166730 3.464499 4.533711 11.497192 21 C 5.776259 4.323721 3.754439 2.409988 9.955400 22 C 7.085747 5.389729 5.042054 1.300423 8.874952 23 C 9.194674 7.251690 7.177711 2.308151 7.766238 24 C 9.302224 7.562098 7.250002 1.377838 6.863457 25 C 10.629267 8.974495 8.577373 2.459842 5.388398 26 C 11.808568 10.035756 9.744061 3.742495 4.831461 27 C 13.042870 11.337626 10.979433 4.880769 3.508986 28 C 13.214207 11.682646 11.180509 5.072719 2.596002 29 C 12.182192 10.795950 10.189903 4.225581 3.509296 30 C 10.854229 9.421486 8.848558 2.839408 4.832775 31 C 14.575602 13.091302 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170880 33 H 2.152953 3.226296 2.128883 7.333705 14.511337 34 H 5.897091 4.202791 4.476225 4.100097 11.196698 35 H 7.409084 6.856489 6.551593 5.490635 10.939577 36 H 6.017326 4.869781 4.028287 2.569648 9.721754 37 H 10.054434 8.029098 8.069645 3.351580 7.731211 38 H 11.850278 9.949200 9.793013 4.098193 5.634811 39 H 13.955204 12.178216 11.885049 5.846543 3.488493 40 H 12.501442 11.272600 10.566418 4.859347 3.489097 41 H 10.075216 8.793107 8.119287 2.464846 5.650918 42 H 3.931895 3.305288 2.070069 4.944828 12.131396 43 H 4.146461 2.795827 2.086341 5.124153 12.451017 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622719 1.516470 0.000000 15 C 4.633011 4.123475 2.682264 1.560292 0.000000 16 C 5.030237 5.058313 3.891179 2.586489 1.481837 17 C 5.725678 5.740967 4.981283 3.820166 2.454485 18 C 6.271930 5.857478 5.295031 4.365229 2.817961 19 C 5.713433 4.910280 4.480468 3.866198 2.422314 20 C 4.787935 3.853587 3.152907 2.665627 1.472106 21 C 5.473349 4.790329 2.596710 1.470019 1.577046 22 C 6.611662 6.176018 3.880867 2.616200 2.672094 23 C 8.507383 8.406294 6.081963 4.784121 4.869898 24 C 8.798350 8.378461 6.035661 4.829426 4.724483 25 C 10.197680 9.648481 7.314659 6.184706 5.966070 26 C 11.283478 10.872647 8.496871 7.330655 7.183676 27 C 12.575691 12.064536 9.701542 8.582121 8.362329 28 C 12.883257 12.165422 9.875690 8.846307 8.508220 29 C 11.955070 11.094482 8.888434 7.933225 7.519092 30 C 10.589722 9.789781 7.559229 6.561980 6.185625 31 C 14.282471 13.504302 11.238029 10.244411 9.870452 32 H 1.080344 3.137247 4.463871 4.874700 5.396126 33 H 3.152567 1.080367 2.872638 4.071173 4.444115 34 H 5.140153 5.498977 4.171110 2.766753 2.224459 35 H 7.335199 6.905250 6.325662 5.357362 3.799883 36 H 5.941486 4.880473 2.758629 2.181824 2.210454 37 H 9.280168 9.329305 7.023672 5.723074 5.842970 38 H 11.212150 10.989019 8.597770 7.384348 7.353477 39 H 13.429306 13.006068 10.618832 9.477108 9.300757 40 H 12.384471 11.373734 9.273012 8.416192 7.922950 41 H 9.912754 8.976105 6.844045 5.936531 5.481795 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166775 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734202 4.061907 3.636026 2.650332 22 C 3.089246 4.138355 4.658948 4.589425 3.875576 23 C 4.716432 5.575377 6.319395 6.622353 6.135452 24 C 4.823203 5.569112 6.005607 6.185502 5.771753 25 C 6.079757 6.650942 6.899430 7.103524 6.838580 26 C 7.148053 7.703137 8.065597 8.383391 8.141246 27 C 8.356043 8.808059 9.037452 9.355243 9.204720 28 C 8.637517 8.994242 8.997922 9.221522 9.153008 29 C 7.788371 8.122697 7.979164 8.084459 8.025675 30 C 6.477163 6.911384 6.863730 6.943172 6.785739 31 C 10.003746 10.288717 10.209144 10.436977 10.436809 32 H 5.549825 6.165063 6.837412 6.435414 5.622487 33 H 5.552813 6.155676 6.029542 4.912425 3.901309 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088550 2.162303 3.331274 36 H 3.477958 4.390087 4.380179 3.704264 2.727367 37 H 5.537900 6.339848 7.173463 7.582877 7.140241 38 H 7.195746 7.822065 8.368133 8.753387 8.450731 39 H 9.216302 9.667221 9.968766 10.346781 10.198938 40 H 8.288015 8.536828 8.212808 8.232678 8.247338 41 H 5.933058 6.345997 6.148428 6.087900 5.927084 42 H 4.315275 5.254617 5.273155 4.257593 2.956523 43 H 4.670777 5.865172 6.283222 5.523016 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488811 5.518152 4.955110 3.765077 2.422233 30 C 5.126963 4.131830 3.774139 2.485891 1.400732 31 C 8.831632 7.726844 6.621238 5.705457 4.230392 32 H 6.299054 7.326561 9.052287 9.464425 10.893410 33 H 5.004852 6.456656 8.791250 8.601194 9.775387 34 H 2.959504 3.056481 4.259507 4.668559 6.013059 35 H 4.878540 5.282694 6.697700 6.297028 7.005629 36 H 1.085497 2.132422 4.487384 3.914015 4.948111 37 H 4.931587 3.482929 1.080120 2.212842 2.945403 38 H 6.296692 4.842545 2.719400 2.734984 2.162687 39 H 8.230266 6.869668 5.065783 4.654205 3.406305 40 H 6.950390 6.155806 5.898615 4.635087 3.406622 41 H 4.470037 3.733608 4.042140 2.677023 2.147235 42 H 2.751392 4.143564 6.477292 6.201104 7.347427 43 H 3.086804 4.116138 6.092359 6.138956 7.417141 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916712 13.236426 13.617317 12.743332 11.368021 33 H 11.057357 12.179749 12.161528 11.017326 9.768090 34 H 6.935155 8.214462 8.668342 7.962437 6.634577 35 H 8.116813 8.972523 8.855180 7.858293 6.870062 36 H 6.270272 7.334727 7.315596 6.227760 4.936395 37 H 2.909417 4.244468 5.283012 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611602 9.726750 9.747625 8.659231 7.390353 43 H 8.515359 9.731491 9.979248 9.069454 7.753352 31 32 33 34 35 31 C 0.000000 32 H 15.030012 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064613 5.530131 6.128874 0.000000 35 H 9.980193 7.868241 7.020492 4.186041 0.000000 36 H 8.634866 6.864897 4.859383 3.970495 5.126497 37 H 6.625238 9.746610 9.768506 4.953097 7.493760 38 H 4.586467 11.771430 11.271280 6.822035 8.480751 39 H 2.674091 14.050124 13.159991 8.993993 9.884971 40 H 2.674129 13.217751 11.199098 8.582405 8.028812 41 H 4.600057 10.739617 8.883710 6.241567 6.196564 42 H 11.056267 5.194191 2.568072 4.799454 6.245794 43 H 11.341579 4.809061 3.515612 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622035 2.243456 0.000000 39 H 8.335065 4.695109 2.459674 0.000000 40 H 6.548267 6.336517 4.959113 4.301787 0.000000 41 H 4.130381 4.790751 4.296397 4.958220 2.482533 42 H 2.486074 7.483297 8.843460 10.696005 8.924194 43 H 3.240740 6.969152 8.548263 10.602504 9.506640 41 42 43 41 H 0.000000 42 H 6.570479 0.000000 43 H 7.122569 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2486101434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2484. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2335 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1785 1276. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000100 -0.000000147 -0.000001074 2 9 0.000000110 0.000001542 0.000000054 3 9 0.000000143 0.000001335 0.000000994 4 8 -0.000000006 0.000000889 -0.000000882 5 1 -0.000000001 0.000001332 -0.000000963 6 7 0.000000236 0.000002625 0.000000051 7 7 0.000000002 0.000001973 -0.000000662 8 7 0.000000098 0.000001690 -0.000000174 9 7 -0.000000054 -0.000000714 -0.000000068 10 7 -0.000000162 -0.000003832 0.000000809 11 6 0.000000137 0.000002532 -0.000000494 12 6 0.000000150 0.000002064 0.000000211 13 6 0.000000045 0.000000997 -0.000000110 14 6 0.000000006 0.000000734 -0.000000250 15 6 0.000000067 0.000000960 0.000000215 16 6 0.000000059 0.000001147 -0.000000075 17 6 0.000000103 0.000001267 0.000000314 18 6 0.000000167 0.000001340 0.000000941 19 6 0.000000270 0.000001204 0.000001206 20 6 0.000000114 0.000001178 0.000000793 21 6 0.000000009 0.000000273 0.000000017 22 6 -0.000000038 -0.000000220 -0.000000292 23 6 -0.000000125 -0.000000844 -0.000000991 24 6 -0.000000121 -0.000001120 -0.000000384 25 6 -0.000000124 -0.000001676 -0.000000184 26 6 -0.000000205 -0.000002108 -0.000000527 27 6 -0.000000184 -0.000002536 -0.000000256 28 6 -0.000000155 -0.000002771 0.000000376 29 6 -0.000000135 -0.000002460 0.000000791 30 6 -0.000000081 -0.000001811 0.000000497 31 6 -0.000000140 -0.000003472 0.000000363 32 1 0.000000122 0.000002923 -0.000000824 33 1 0.000000179 0.000001896 0.000000679 34 1 0.000000018 0.000001058 -0.000000562 35 1 0.000000159 0.000001204 0.000001240 36 1 0.000000038 0.000000034 0.000000418 37 1 -0.000000179 -0.000001058 -0.000001353 38 1 -0.000000219 -0.000002017 -0.000001043 39 1 -0.000000233 -0.000002985 -0.000000623 40 1 -0.000000051 -0.000002524 0.000001180 41 1 -0.000000023 -0.000001515 0.000000746 42 1 0.000000080 0.000000846 0.000000356 43 1 0.000000023 0.000000769 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000031 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 223 240 DE= -2.18D-11 DEPred=-7.73D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00759 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04002 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32838 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39324 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56242 0.57504 0.59921 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.60975780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89569 0.10431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.049565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636903 5.304889 7.292629 2 9 0 -1.112328 7.928914 3.839618 3 9 0 3.889884 9.619472 3.879514 4 8 0 3.111914 5.625457 4.902901 5 1 0 3.255991 5.387753 3.965297 6 7 0 5.261661 7.451513 0.951915 7 7 0 4.353240 6.048883 2.459978 8 7 0 4.952817 7.085684 3.083771 9 7 0 2.052639 7.543067 8.479015 10 7 0 -0.385695 9.409304 15.450021 11 6 0 4.561690 6.314306 1.182960 12 6 0 5.485909 7.911103 2.171149 13 6 0 4.938232 7.172797 4.535982 14 6 0 3.537411 6.927714 5.062588 15 6 0 2.418956 8.006991 4.925730 16 6 0 1.062354 7.512963 4.591949 17 6 0 0.117048 8.365555 4.152976 18 6 0 0.347499 9.796686 4.257175 19 6 0 1.635671 10.182252 4.203020 20 6 0 2.660480 9.346054 4.363880 21 6 0 3.072418 7.578971 6.295715 22 6 0 2.291757 6.919478 7.363193 23 6 0 1.000773 5.525860 8.868910 24 6 0 1.320356 6.766162 9.350002 25 6 0 0.952475 7.318228 10.667602 26 6 0 0.308903 6.531159 11.632060 27 6 0 -0.038611 7.064145 12.862987 28 6 0 0.260179 8.402499 13.146021 29 6 0 0.906717 9.198276 12.194212 30 6 0 1.248535 8.654625 10.964994 31 6 0 -0.097605 8.960173 14.422274 32 1 0 4.195803 5.665601 0.400368 33 1 0 6.012015 8.816011 2.438630 34 1 0 0.832092 6.462156 4.717004 35 1 0 -0.482318 10.433334 4.558876 36 1 0 3.700053 8.372170 6.689686 37 1 0 0.433123 4.738985 9.343527 38 1 0 0.080392 5.490904 11.427583 39 1 0 -0.536093 6.451643 13.606327 40 1 0 1.136038 10.233558 12.420380 41 1 0 1.748797 9.261417 10.219825 42 1 0 5.324476 8.148100 4.821104 43 1 0 5.582449 6.391189 4.947654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944821 5.280313 0.000000 4 O 2.826521 4.927546 4.195798 0.000000 5 H 3.701277 5.055245 4.279793 0.977938 0.000000 6 N 7.612589 7.013877 3.892641 4.854501 4.166808 7 N 5.593436 5.942252 3.870257 2.772734 1.976622 8 N 5.646326 6.169954 2.860615 2.971602 2.557201 9 N 2.567058 5.629379 5.370506 4.193791 5.144617 10 N 9.353084 11.726936 12.336992 11.738506 12.701718 11 C 6.848456 6.469874 4.318200 4.051460 3.210101 12 C 6.916412 6.805942 2.895572 4.280479 3.815599 13 C 4.689025 6.137256 2.741569 2.421638 2.518333 14 C 3.349414 4.911021 2.961328 1.379283 1.911733 15 C 3.676299 3.695362 2.420391 2.480407 2.912640 16 C 3.535445 2.338431 3.597203 2.803581 3.117892 17 C 4.640588 1.341720 3.985145 4.127923 4.330761 18 C 5.572502 2.407077 3.566865 5.045602 5.289916 19 C 5.773591 3.572267 2.345816 4.840817 5.066475 20 C 5.094732 4.064138 1.349371 3.786447 4.022642 21 C 2.868098 4.864871 3.266485 2.399522 3.204057 22 C 1.743763 5.002233 4.688282 2.898307 3.849886 23 C 1.714104 5.961011 7.070975 4.494003 5.399121 24 C 2.543286 6.134678 6.683569 4.928245 5.885724 25 C 3.989037 7.159449 7.746110 6.384389 7.345326 26 C 4.700850 8.043369 9.080918 7.345662 8.292887 27 C 6.077107 9.128083 10.132401 8.680934 9.635019 28 C 6.764079 9.418981 10.026162 9.153873 10.116782 29 C 6.302154 8.688329 8.843692 8.413747 9.367722 30 C 4.985763 7.541308 7.623102 7.028301 7.981109 31 C 8.197649 10.681094 11.290904 10.584886 11.548037 32 H 7.360798 6.717684 5.275523 4.631331 3.697183 33 H 7.418280 7.314778 2.687962 4.966171 4.656107 34 H 2.936125 2.588814 4.474386 2.435613 2.755846 35 H 6.185908 2.680740 4.498895 6.012699 6.307550 36 H 3.745442 5.610559 3.080400 3.329106 4.065247 37 H 2.444487 6.546532 8.100851 5.261265 6.108587 38 H 4.422124 8.058765 9.409073 7.195813 8.110536 39 H 6.774935 9.894594 11.146089 9.473129 10.414472 40 H 7.129970 9.164934 8.994840 9.036104 9.973187 41 H 4.922917 7.118191 6.701641 6.583918 7.509729 42 H 5.271667 6.514891 2.260438 3.356464 3.553949 43 H 4.716597 6.957901 3.798357 2.586869 2.717410 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183119 6.614693 6.142385 0.000000 10 N 15.681857 14.229939 13.668323 7.617298 0.000000 11 C 1.355205 1.320862 2.088321 7.812657 15.414430 12 C 1.322135 2.198686 1.341038 7.191104 14.596191 13 C 3.609407 2.432116 1.454894 4.900129 12.347567 14 C 4.488322 2.865571 2.438041 3.775604 11.377514 15 C 4.917391 3.695345 3.265283 3.602118 10.981496 16 C 5.557680 4.185542 4.194386 4.011341 11.117135 17 C 6.127749 5.116497 5.115265 4.810158 11.356293 18 C 6.369738 5.772513 5.471322 5.080377 11.223522 19 C 5.583406 5.244818 4.673854 5.042151 11.453314 20 C 4.690088 4.166727 3.464500 4.533715 11.497205 21 C 5.776264 4.323719 3.754439 2.409988 9.955400 22 C 7.085751 5.389727 5.042054 1.300423 8.874952 23 C 9.194678 7.251689 7.177711 2.308151 7.766238 24 C 9.302229 7.562097 7.250001 1.377838 6.863457 25 C 10.629271 8.974493 8.577371 2.459842 5.388398 26 C 11.808572 10.035754 9.744059 3.742495 4.831460 27 C 13.042875 11.337624 10.979430 4.880769 3.508986 28 C 13.214213 11.682644 11.180507 5.072719 2.596002 29 C 12.182198 10.795948 10.189902 4.225582 3.509296 30 C 10.854235 9.421486 8.848557 2.839408 4.832775 31 C 14.575608 13.091300 12.553171 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566363 16.170884 33 H 2.152953 3.226296 2.128883 7.333710 14.511340 34 H 5.897101 4.202790 4.476227 4.100101 11.196711 35 H 7.409098 6.856487 6.551595 5.490641 10.939607 36 H 6.017329 4.869779 4.028287 2.569646 9.721751 37 H 10.054438 8.029097 8.069645 3.351580 7.731210 38 H 11.850281 9.949197 9.793011 4.098193 5.634811 39 H 13.955208 12.178214 11.885046 5.846543 3.488493 40 H 12.501449 11.272599 10.566417 4.859347 3.489096 41 H 10.075223 8.793107 8.119287 2.464846 5.650918 42 H 3.931895 3.305288 2.070069 4.944825 12.131387 43 H 4.146459 2.795829 2.086341 5.124148 12.451003 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622722 1.516470 0.000000 15 C 4.633014 4.123483 2.682264 1.560292 0.000000 16 C 5.030242 5.058323 3.891179 2.586489 1.481837 17 C 5.725685 5.740979 4.981284 3.820166 2.454485 18 C 6.271935 5.857490 5.295031 4.365229 2.817961 19 C 5.713437 4.910291 4.480468 3.866198 2.422313 20 C 4.787937 3.853596 3.152906 2.665627 1.472106 21 C 5.473351 4.790333 2.596709 1.470019 1.577046 22 C 6.611664 6.176022 3.880866 2.616200 2.672095 23 C 8.507385 8.406297 6.081961 4.784121 4.869900 24 C 8.798352 8.378464 6.035659 4.829426 4.724486 25 C 10.197682 9.648484 7.314655 6.184705 5.966075 26 C 11.283480 10.872648 8.496865 7.330654 7.183681 27 C 12.575694 12.064538 9.701536 8.582120 8.362335 28 C 12.883260 12.165424 9.875684 8.846306 8.508227 29 C 11.955073 11.094485 8.888429 7.933225 7.519099 30 C 10.589726 9.789785 7.559225 6.561980 6.185631 31 C 14.282474 13.504304 11.238022 10.244410 9.870460 32 H 1.080344 3.137247 4.463871 4.874701 5.396128 33 H 3.152567 1.080367 2.872637 4.071178 4.444126 34 H 5.140158 5.498985 4.171111 2.766753 2.224459 35 H 7.335205 6.905262 6.325662 5.357361 3.799883 36 H 5.941486 4.880476 2.758628 2.181824 2.210454 37 H 9.280170 9.329308 7.023670 5.723074 5.842973 38 H 11.212152 10.989020 8.597765 7.384347 7.353481 39 H 13.429308 13.006069 10.618826 9.477107 9.300763 40 H 12.384476 11.373738 9.273008 8.416193 7.922957 41 H 9.912758 8.976110 6.844042 5.936531 5.481801 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166771 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757727 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061907 3.636026 2.650332 22 C 3.089247 4.138356 4.658949 4.589426 3.875578 23 C 4.716436 5.575381 6.319400 6.622356 6.135455 24 C 4.823209 5.569119 6.005615 6.185508 5.771758 25 C 6.079766 6.650954 6.899443 7.103534 6.838587 26 C 7.148062 7.703150 8.065611 8.383402 8.141253 27 C 8.356054 8.808076 9.037470 9.355257 9.204729 28 C 8.637529 8.994260 8.997942 9.221538 9.153018 29 C 7.788382 8.122714 7.979184 8.084474 8.025685 30 C 6.477172 6.911398 6.863746 6.943184 6.785748 31 C 10.003759 10.288738 10.209167 10.436995 10.436821 32 H 5.549829 6.165068 6.837417 6.435416 5.622488 33 H 5.552825 6.155691 6.029558 4.912441 3.901323 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390088 4.380179 3.704264 2.727368 37 H 5.537904 6.339853 7.173468 7.582881 7.140244 38 H 7.195754 7.822077 8.368146 8.753396 8.450737 39 H 9.216314 9.667239 9.968785 10.346795 10.198947 40 H 8.288027 8.536846 8.212829 8.232694 8.247350 41 H 5.933067 6.346009 6.148442 6.087912 5.927092 42 H 4.315275 5.254616 5.273154 4.257591 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126963 4.131831 3.774139 2.485891 1.400732 31 C 8.831632 7.726843 6.621237 5.705457 4.230391 32 H 6.299055 7.326563 9.052290 9.464427 10.893413 33 H 5.004858 6.456661 8.791254 8.601198 9.775391 34 H 2.959504 3.056482 4.259510 4.668564 6.013066 35 H 4.878540 5.282696 6.697705 6.297037 7.005644 36 H 1.085497 2.132421 4.487383 3.914013 4.948109 37 H 4.931588 3.482929 1.080120 2.212842 2.945403 38 H 6.296691 4.842544 2.719400 2.734984 2.162687 39 H 8.230266 6.869668 5.065782 4.654205 3.406304 40 H 6.950390 6.155807 5.898615 4.635087 3.406622 41 H 4.470038 3.733609 4.042140 2.677023 2.147235 42 H 2.751390 4.143562 6.477289 6.201101 7.347422 43 H 3.086802 4.116135 6.092356 6.138951 7.417133 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455528 3.722665 32 H 11.916715 13.236430 13.617321 12.743337 11.368025 33 H 11.057360 12.179751 12.161531 11.017330 9.768095 34 H 6.935164 8.214473 8.668353 7.962447 6.634586 35 H 8.116830 8.972546 8.855205 7.858316 6.870081 36 H 6.270270 7.334724 7.315593 6.227758 4.936393 37 H 2.909416 4.244467 5.283012 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611597 9.726744 9.747618 8.659225 7.390348 43 H 8.515349 9.731479 9.979236 9.069444 7.753344 31 32 33 34 35 31 C 0.000000 32 H 15.030017 0.000000 33 H 13.451987 4.168720 0.000000 34 H 10.064625 5.530135 6.128884 0.000000 35 H 9.980221 7.868246 7.020509 4.186041 0.000000 36 H 8.634863 6.864897 4.859387 3.970495 5.126498 37 H 6.625237 9.746613 9.768509 4.953101 7.493766 38 H 4.586467 11.771432 11.271281 6.822042 8.480766 39 H 2.674091 14.050127 13.159993 8.994004 9.884995 40 H 2.674128 13.217756 11.199103 8.582416 8.028837 41 H 4.600057 10.739622 8.883716 6.241574 6.196580 42 H 11.056260 5.194191 2.568073 4.799454 6.245792 43 H 11.341566 4.809062 3.515607 4.756482 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622032 2.243456 0.000000 39 H 8.335063 4.695108 2.459674 0.000000 40 H 6.548266 6.336517 4.959113 4.301787 0.000000 41 H 4.130380 4.790750 4.296397 4.958220 2.482534 42 H 2.486073 7.483295 8.843454 10.695998 8.924188 43 H 3.240738 6.969149 8.548253 10.602492 9.506630 41 42 43 41 H 0.000000 42 H 6.570475 0.000000 43 H 7.122562 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276222 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2480700869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000011 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2440 1715. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2616 618. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 A.U. after 3 cycles NFock= 3 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 -0.000000097 -0.000000190 -0.000001081 2 9 0.000000080 0.000001554 0.000000069 3 9 0.000000093 0.000001302 0.000001036 4 8 -0.000000035 0.000000825 -0.000000914 5 1 -0.000000011 0.000001320 -0.000000950 6 7 0.000000075 0.000002693 0.000000082 7 7 0.000000140 0.000001840 -0.000000665 8 7 0.000000154 0.000001680 -0.000000160 9 7 -0.000000067 -0.000000748 0.000000081 10 7 -0.000000230 -0.000003813 0.000000762 11 6 0.000000089 0.000002573 -0.000000537 12 6 0.000000163 0.000002093 0.000000210 13 6 0.000000082 0.000000985 -0.000000076 14 6 0.000000087 0.000000846 -0.000000318 15 6 0.000000051 0.000000968 0.000000191 16 6 0.000000098 0.000001071 -0.000000048 17 6 0.000000079 0.000001300 0.000000280 18 6 0.000000189 0.000001345 0.000000986 19 6 0.000000334 0.000001183 0.000001205 20 6 0.000000104 0.000001228 0.000000729 21 6 0.000000022 0.000000256 0.000000013 22 6 -0.000000034 -0.000000226 -0.000000320 23 6 -0.000000144 -0.000000817 -0.000000965 24 6 -0.000000100 -0.000001072 -0.000000398 25 6 -0.000000086 -0.000001705 -0.000000180 26 6 -0.000000145 -0.000002110 -0.000000601 27 6 -0.000000233 -0.000002758 -0.000000323 28 6 -0.000000153 -0.000002780 0.000000291 29 6 -0.000000052 -0.000002328 0.000000642 30 6 -0.000000079 -0.000001884 0.000000453 31 6 -0.000000151 -0.000003365 0.000000649 32 1 0.000000106 0.000002933 -0.000000815 33 1 0.000000159 0.000001897 0.000000682 34 1 0.000000022 0.000001065 -0.000000562 35 1 0.000000138 0.000001207 0.000001254 36 1 0.000000029 0.000000060 0.000000395 37 1 -0.000000186 -0.000001048 -0.000001386 38 1 -0.000000216 -0.000001989 -0.000001008 39 1 -0.000000261 -0.000002990 -0.000000593 40 1 -0.000000069 -0.000002492 0.000001194 41 1 -0.000000040 -0.000001508 0.000000787 42 1 0.000000091 0.000000835 0.000000348 43 1 -0.000000000 0.000000763 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003813 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000052 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 223 241 DE= 3.23D-11 DEPred=-3.05D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00760 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04001 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32839 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39324 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56242 0.57504 0.59920 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.60010915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14554902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 -0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 0.00000 0.00000 2.49607 R11 2.53419 -0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 0.00000 0.00000 2.94853 R22 2.77793 0.00000 0.00000 -0.00000 -0.00000 2.77793 R23 2.80027 0.00000 0.00000 -0.00000 -0.00000 2.80027 R24 2.78188 -0.00000 0.00000 -0.00000 -0.00000 2.78188 R25 2.98018 -0.00000 0.00000 0.00000 0.00000 2.98019 R26 2.54462 0.00000 0.00000 0.00000 0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 -0.00000 -0.00000 2.74635 R29 2.54305 0.00000 0.00000 0.00000 0.00000 2.54306 R30 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 -0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R38 2.64700 -0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64373 0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 0.00000 0.00000 0.00000 0.00000 2.71742 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R47 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 -0.00000 0.00000 -0.00000 -0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A4 1.79492 -0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A9 1.99870 0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 0.00000 0.00000 2.15952 A11 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A13 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 A14 2.14199 -0.00000 0.00000 0.00000 0.00000 2.14199 A15 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 0.00000 0.00000 1.88806 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 0.00000 0.00000 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2.07556 -0.00000 0.00000 -0.00000 -0.00000 2.07556 A64 2.08714 -0.00000 0.00000 -0.00000 -0.00000 2.08714 A65 2.10237 0.00000 0.00000 0.00000 0.00000 2.10237 A66 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A67 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A68 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A69 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A72 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A73 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A74 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 A75 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A76 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D2 3.13785 0.00000 0.00000 0.00001 0.00001 3.13786 D3 -0.00945 0.00000 0.00000 0.00000 0.00000 -0.00945 D4 3.13006 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.45140 D42 -0.06865 -0.00000 0.00000 -0.00000 -0.00000 -0.06865 D43 0.07407 -0.00000 0.00000 -0.00000 -0.00000 0.07407 D44 2.66883 0.00000 0.00000 0.00000 0.00000 2.66883 D45 -2.39645 -0.00000 0.00000 -0.00000 -0.00000 -2.39646 D46 0.19830 -0.00000 0.00000 0.00000 0.00000 0.19830 D47 -2.87199 0.00000 0.00000 -0.00000 -0.00000 -2.87199 D48 0.28457 0.00000 0.00000 0.00000 0.00000 0.28457 D49 -0.28301 -0.00000 0.00000 0.00000 0.00000 -0.28301 D50 2.87355 -0.00000 0.00000 0.00000 0.00000 2.87355 D51 2.29676 -0.00000 0.00000 0.00000 0.00000 2.29676 D52 -0.82987 -0.00000 0.00000 0.00000 0.00000 -0.82987 D53 0.06575 0.00000 0.00000 -0.00000 -0.00000 0.06575 D54 3.06845 0.00000 0.00000 0.00000 0.00000 3.06845 D55 -2.48077 -0.00000 0.00000 -0.00001 -0.00001 -2.48077 D56 0.52193 0.00000 0.00000 -0.00000 -0.00000 0.52193 D57 1.23357 0.00000 0.00000 -0.00001 -0.00001 1.23356 D58 -2.04692 0.00000 0.00000 -0.00000 -0.00000 -2.04692 D59 -0.20536 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D99 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D100 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D101 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 0.00000 0.00000 3.13721 D104 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.272912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636933 5.304876 7.292637 2 9 0 -1.112322 7.928912 3.839653 3 9 0 3.889892 9.619472 3.879529 4 8 0 3.111927 5.625451 4.902900 5 1 0 3.255999 5.387748 3.965295 6 7 0 5.261610 7.451537 0.951901 7 7 0 4.353238 6.048880 2.459968 8 7 0 4.952812 7.085684 3.083759 9 7 0 2.052661 7.543057 8.479020 10 7 0 -0.385750 9.409329 15.449990 11 6 0 4.561660 6.314317 1.182949 12 6 0 5.485874 7.911119 2.171134 13 6 0 4.938243 7.172791 4.535970 14 6 0 3.537426 6.927707 5.062588 15 6 0 2.418969 8.006985 4.925741 16 6 0 1.062365 7.512958 4.591968 17 6 0 0.117056 8.365552 4.153004 18 6 0 0.347509 9.796682 4.257207 19 6 0 1.635680 10.182249 4.203045 20 6 0 2.660490 9.346050 4.363895 21 6 0 3.072442 7.578960 6.295720 22 6 0 2.291784 6.919466 7.363200 23 6 0 1.000796 5.525850 8.868915 24 6 0 1.320375 6.766153 9.350006 25 6 0 0.952483 7.318225 10.667600 26 6 0 0.308887 6.531165 11.632050 27 6 0 -0.038642 7.064157 12.862970 28 6 0 0.260158 8.402510 13.146005 29 6 0 0.906720 9.198277 12.194205 30 6 0 1.248553 8.654620 10.964994 31 6 0 -0.097644 8.960191 14.422249 32 1 0 4.195767 5.665613 0.400358 33 1 0 6.011972 8.816033 2.438612 34 1 0 0.832104 6.462150 4.717022 35 1 0 -0.482307 10.433330 4.558915 36 1 0 3.700078 8.372160 6.689689 37 1 0 0.433145 4.738975 9.343531 38 1 0 0.080366 5.490912 11.427572 39 1 0 -0.536144 6.451663 13.606302 40 1 0 1.136047 10.233558 12.420374 41 1 0 1.748832 9.261405 10.219832 42 1 0 5.324492 8.148091 4.821094 43 1 0 5.582462 6.391178 4.947632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134887 0.000000 3 F 5.944819 5.280315 0.000000 4 O 2.826520 4.927546 4.195799 0.000000 5 H 3.701276 5.055248 4.279798 0.977938 0.000000 6 N 7.612580 7.013844 3.892629 4.854495 4.166803 7 N 5.593438 5.942255 3.870268 2.772736 1.976623 8 N 5.646325 6.169949 2.860617 2.971602 2.557200 9 N 2.567058 5.629363 5.370497 4.193792 5.144618 10 N 9.353084 11.726869 12.336970 11.738508 12.701719 11 C 6.848452 6.469858 4.318202 4.051457 3.210099 12 C 6.916405 6.805914 2.895556 4.280474 3.815595 13 C 4.689026 6.137256 2.741570 2.421638 2.518331 14 C 3.349414 4.911022 2.961327 1.379283 1.911734 15 C 3.676299 3.695362 2.420390 2.480407 2.912641 16 C 3.535444 2.338431 3.597205 2.803581 3.117894 17 C 4.640588 1.341720 3.985147 4.127923 4.330764 18 C 5.572501 2.407077 3.566865 5.045602 5.289918 19 C 5.773590 3.572268 2.345816 4.840818 5.066478 20 C 5.094731 4.064138 1.349371 3.786447 4.022644 21 C 2.868098 4.864871 3.266480 2.399522 3.204057 22 C 1.743763 5.002229 4.688277 2.898307 3.849887 23 C 1.714104 5.960994 7.070968 4.494004 5.399120 24 C 2.543286 6.134656 6.683559 4.928246 5.885724 25 C 3.989037 7.159414 7.746097 6.384391 7.345326 26 C 4.700850 8.043319 9.080904 7.345666 8.292889 27 C 6.077107 9.128025 10.132385 8.680937 9.635021 28 C 6.764079 9.418927 10.026144 9.153875 10.116783 29 C 6.302154 8.688288 8.843673 8.413748 9.367721 30 C 4.985763 7.541277 7.623086 7.028301 7.981108 31 C 8.197650 10.681032 11.290884 10.584888 11.548037 32 H 7.360793 6.717669 5.275528 4.631329 3.697181 33 H 7.418271 7.314743 2.687932 4.966165 4.656102 34 H 2.936124 2.588814 4.474387 2.435612 2.755848 35 H 6.185907 2.680739 4.498896 6.012699 6.307552 36 H 3.745443 5.610558 3.080393 3.329106 4.065248 37 H 2.444487 6.546514 8.100844 5.261265 6.108587 38 H 4.422126 8.058713 9.409062 7.195818 8.110540 39 H 6.774936 9.894528 11.146072 9.473133 10.414475 40 H 7.129970 9.164896 8.994820 9.036103 9.973185 41 H 4.922917 7.118175 6.701626 6.583916 7.509727 42 H 5.271669 6.514893 2.260439 3.356464 3.553948 43 H 4.716599 6.957900 3.798357 2.586868 2.717405 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183108 6.614696 6.142386 0.000000 10 N 15.681843 14.229943 13.668330 7.617298 0.000000 11 C 1.355205 1.320862 2.088322 7.812652 15.414422 12 C 1.322135 2.198687 1.341038 7.191096 14.596185 13 C 3.609407 2.432116 1.454894 4.900135 12.347584 14 C 4.488314 2.865574 2.438040 3.775605 11.377516 15 C 4.917371 3.695349 3.265280 3.602111 10.981477 16 C 5.557654 4.185545 4.194381 4.011330 11.117099 17 C 6.127717 5.116500 5.115260 4.810144 11.356240 18 C 6.369705 5.772517 5.471317 5.080363 11.223462 19 C 5.583377 5.244824 4.673851 5.042140 11.453268 20 C 4.690065 4.166733 3.464498 4.533706 11.497177 21 C 5.776253 4.323722 3.754438 2.409988 9.955400 22 C 7.085741 5.389730 5.042054 1.300423 8.874952 23 C 9.194668 7.251692 7.177712 2.308151 7.766238 24 C 9.302218 7.562100 7.250003 1.377838 6.863457 25 C 10.629260 8.974497 8.577375 2.459842 5.388398 26 C 11.808562 10.035759 9.744066 3.742495 4.831461 27 C 13.042864 11.337629 10.979438 4.880769 3.508986 28 C 13.214199 11.682648 11.180512 5.072719 2.596002 29 C 12.182182 10.795950 10.189904 4.225580 3.509296 30 C 10.854220 9.421487 8.848558 2.839407 4.832775 31 C 14.575594 13.091305 12.553177 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566357 16.170872 33 H 2.152953 3.226297 2.128883 7.333699 14.511333 34 H 5.897079 4.202793 4.476223 4.100092 11.196680 35 H 7.409064 6.856491 6.551591 5.490626 10.939535 36 H 6.017321 4.869783 4.028287 2.569649 9.721758 37 H 10.054428 8.029098 8.069646 3.351580 7.731212 38 H 11.850275 9.949205 9.793020 4.098195 5.634811 39 H 13.955199 12.178221 11.885055 5.846544 3.488494 40 H 12.501431 11.272600 10.566417 4.859346 3.489096 41 H 10.075206 8.793107 8.119285 2.464844 5.650918 42 H 3.931895 3.305289 2.070069 4.944832 12.131406 43 H 4.146465 2.795824 2.086341 5.124161 12.451036 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059175 3.622714 1.516470 0.000000 15 C 4.633006 4.123465 2.682265 1.560293 0.000000 16 C 5.030230 5.058301 3.891179 2.586489 1.481837 17 C 5.725670 5.740952 4.981283 3.820166 2.454485 18 C 6.271921 5.857461 5.295031 4.365229 2.817960 19 C 5.713426 4.910264 4.480469 3.866199 2.422314 20 C 4.787930 3.853574 3.152907 2.665627 1.472106 21 C 5.473346 4.790324 2.596711 1.470019 1.577046 22 C 6.611660 6.176013 3.880869 2.616201 2.672093 23 C 8.507380 8.406290 6.081966 4.784122 4.869894 24 C 8.798347 8.378457 6.035666 4.829427 4.724478 25 C 10.197676 9.648477 7.314665 6.184706 5.966064 26 C 11.283475 10.872645 8.496880 7.330658 7.183667 27 C 12.575688 12.064534 9.701552 8.582123 8.362319 28 C 12.883252 12.165418 9.875697 8.846308 8.508211 29 C 11.955064 11.094475 8.888438 7.933225 7.519085 30 C 10.589717 9.789774 7.559232 6.561979 6.185620 31 C 14.282466 13.504298 11.238037 10.244413 9.870442 32 H 1.080343 3.137247 4.463870 4.874698 5.396121 33 H 3.152567 1.080367 2.872638 4.071167 4.444101 34 H 5.140147 5.498966 4.171111 2.766753 2.224459 35 H 7.335190 6.905233 6.325663 5.357362 3.799883 36 H 5.941484 4.880469 2.758631 2.181824 2.210454 37 H 9.280164 9.329301 7.023675 5.723074 5.842967 38 H 11.212149 10.989020 8.597782 7.384352 7.353468 39 H 13.429303 13.006068 10.618845 9.477112 9.300746 40 H 12.384466 11.373726 9.273015 8.416191 7.922943 41 H 9.912748 8.976096 6.844044 5.936529 5.481792 42 H 4.144966 2.665425 1.087058 2.177444 2.910829 43 H 3.901382 3.166779 1.093344 2.117369 3.552323 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757729 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734201 4.061907 3.636026 2.650331 22 C 3.089244 4.138353 4.658945 4.589423 3.875575 23 C 4.716425 5.575368 6.319387 6.622347 6.135447 24 C 4.823195 5.569101 6.005595 6.185493 5.771748 25 C 6.079745 6.650924 6.899412 7.103510 6.838571 26 C 7.148035 7.703110 8.065569 8.383371 8.141234 27 C 8.356023 8.808029 9.037420 9.355220 9.204706 28 C 8.637499 8.994216 8.997893 9.221500 9.152995 29 C 7.788359 8.122679 7.979144 8.084443 8.025664 30 C 6.477154 6.911372 6.863716 6.943160 6.785731 31 C 10.003726 10.288688 10.209112 10.436952 10.436794 32 H 5.549818 6.165055 6.837405 6.435408 5.622483 33 H 5.552797 6.155656 6.029520 4.912403 3.901290 34 H 1.082984 2.110059 3.400789 3.840448 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390086 4.380177 3.704262 2.727365 37 H 5.537892 6.339838 7.173453 7.582870 7.140236 38 H 7.195726 7.822036 8.368103 8.753367 8.450719 39 H 9.216279 9.667187 9.968730 10.346755 10.198923 40 H 8.288005 8.536814 8.212792 8.232664 8.247329 41 H 5.933056 6.345994 6.148424 6.087896 5.927080 42 H 4.315277 5.254619 5.273157 4.257595 2.956525 43 H 4.670777 5.865172 6.283222 5.523017 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100125 4.722896 3.020647 2.507201 1.401372 27 C 7.285097 5.974889 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488810 5.518151 4.955110 3.765077 2.422233 30 C 5.126962 4.131829 3.774139 2.485891 1.400732 31 C 8.831632 7.726843 6.621238 5.705457 4.230392 32 H 6.299051 7.326559 9.052283 9.464421 10.893405 33 H 5.004844 6.456650 8.791245 8.601189 9.775382 34 H 2.959504 3.056478 4.259500 4.668551 6.013047 35 H 4.878540 5.282692 6.697690 6.297015 7.005607 36 H 1.085497 2.132422 4.487385 3.914016 4.948114 37 H 4.931587 3.482929 1.080120 2.212842 2.945403 38 H 6.296695 4.842546 2.719400 2.734985 2.162687 39 H 8.230268 6.869669 5.065782 4.654205 3.406305 40 H 6.950388 6.155805 5.898615 4.635087 3.406622 41 H 4.470035 3.733607 4.042141 2.677023 2.147235 42 H 2.751393 4.143566 6.477295 6.201108 7.347433 43 H 3.086806 4.116141 6.092365 6.138965 7.417153 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415987 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916708 13.236421 13.617311 12.743326 11.368015 33 H 11.057355 12.179747 12.161523 11.017318 9.768081 34 H 6.935138 8.214444 8.668327 7.962426 6.634570 35 H 8.116780 8.972485 8.855146 7.858270 6.870047 36 H 6.270276 7.334732 7.315599 6.227761 4.936395 37 H 2.909416 4.244468 5.283013 5.313755 4.315820 38 H 1.084508 2.132986 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611612 9.726761 9.747634 8.659236 7.390356 43 H 8.515376 9.731510 9.979264 9.069464 7.753360 31 32 33 34 35 31 C 0.000000 32 H 15.030005 0.000000 33 H 13.451980 4.168720 0.000000 34 H 10.064596 5.530125 6.128861 0.000000 35 H 9.980154 7.868233 7.020470 4.186041 0.000000 36 H 8.634869 6.864895 4.859376 3.970494 5.126496 37 H 6.625238 9.746606 9.768501 4.953089 7.493749 38 H 4.586467 11.771427 11.271281 6.822016 8.480716 39 H 2.674091 14.050118 13.159991 8.993972 9.884927 40 H 2.674129 13.217745 11.199088 8.582396 8.028793 41 H 4.600057 10.739612 8.883698 6.241565 6.196561 42 H 11.056277 5.194191 2.568072 4.799455 6.245796 43 H 11.341597 4.809061 3.515619 4.756481 7.298734 36 37 38 39 40 36 H 0.000000 37 H 5.560194 0.000000 38 H 6.622041 2.243455 0.000000 39 H 8.335071 4.695108 2.459674 0.000000 40 H 6.548267 6.336519 4.959113 4.301787 0.000000 41 H 4.130378 4.790752 4.296397 4.958220 2.482533 42 H 2.486077 7.483300 8.843472 10.696018 8.924197 43 H 3.240744 6.969158 8.548284 10.602527 9.506648 41 42 43 41 H 0.000000 42 H 6.570478 0.000000 43 H 7.122570 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276237 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2494603349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000035 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1761 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2488 1730. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000084 -0.000000053 -0.000001034 2 9 0.000000105 0.000001530 0.000000021 3 9 0.000000156 0.000001320 0.000000922 4 8 0.000000058 0.000000987 -0.000000847 5 1 0.000000021 0.000001356 -0.000000966 6 7 0.000000418 0.000002547 0.000000011 7 7 -0.000000167 0.000002076 -0.000000674 8 7 0.000000014 0.000001747 -0.000000141 9 7 0.000000026 -0.000000663 -0.000000332 10 7 -0.000000099 -0.000003874 0.000000827 11 6 0.000000202 0.000002552 -0.000000449 12 6 0.000000139 0.000001963 0.000000141 13 6 0.000000001 0.000001002 -0.000000072 14 6 -0.000000187 0.000000566 -0.000000220 15 6 0.000000107 0.000000980 0.000000121 16 6 0.000000034 0.000001207 -0.000000103 17 6 0.000000232 0.000001303 0.000000381 18 6 0.000000033 0.000001234 0.000000873 19 6 0.000000018 0.000001445 0.000001086 20 6 0.000000345 0.000000994 0.000001100 21 6 -0.000000012 0.000000267 0.000000139 22 6 -0.000000053 -0.000000192 -0.000000292 23 6 -0.000000114 -0.000000959 -0.000001029 24 6 -0.000000164 -0.000001157 -0.000000361 25 6 -0.000000172 -0.000001627 -0.000000189 26 6 -0.000000261 -0.000002152 -0.000000408 27 6 -0.000000089 -0.000002359 -0.000000188 28 6 -0.000000166 -0.000002789 0.000000454 29 6 -0.000000266 -0.000002561 0.000000900 30 6 -0.000000084 -0.000001702 0.000000524 31 6 -0.000000141 -0.000003507 0.000000181 32 1 0.000000144 0.000002912 -0.000000835 33 1 0.000000193 0.000001900 0.000000681 34 1 0.000000022 0.000001100 -0.000000580 35 1 0.000000236 0.000001169 0.000001242 36 1 0.000000067 -0.000000023 0.000000430 37 1 -0.000000175 -0.000001079 -0.000001311 38 1 -0.000000177 -0.000002056 -0.000001060 39 1 -0.000000158 -0.000003002 -0.000000638 40 1 -0.000000068 -0.000002535 0.000001143 41 1 -0.000000043 -0.000001508 0.000000679 42 1 0.000000075 0.000000865 0.000000348 43 1 0.000000035 0.000000778 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003874 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000129 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 223 242 DE= -3.23D-11 DEPred=-1.27D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00759 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04002 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32838 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39323 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56243 0.57504 0.59921 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.78998823D-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: 0.10555 0.89445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.23919 -0.00000 -0.00000 0.00000 -0.00000 3.23919 R3 2.53548 0.00000 -0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 -0.00000 0.00000 2.74935 R13 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-0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D112 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.321147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636924 5.304878 7.292635 2 9 0 -1.112324 7.928928 3.839647 3 9 0 3.889895 9.619470 3.879525 4 8 0 3.111918 5.625452 4.902897 5 1 0 3.255992 5.387749 3.965293 6 7 0 5.261626 7.451526 0.951904 7 7 0 4.353238 6.048877 2.459969 8 7 0 4.952813 7.085680 3.083762 9 7 0 2.052653 7.543059 8.479018 10 7 0 -0.385738 9.409321 15.449997 11 6 0 4.561669 6.314310 1.182951 12 6 0 5.485885 7.911110 2.171138 13 6 0 4.938239 7.172788 4.535973 14 6 0 3.537420 6.927708 5.062587 15 6 0 2.418967 8.006989 4.925738 16 6 0 1.062362 7.512966 4.591964 17 6 0 0.117056 8.365563 4.153000 18 6 0 0.347512 9.796693 4.257204 19 6 0 1.635685 10.182255 4.203043 20 6 0 2.660493 9.346053 4.363893 21 6 0 3.072436 7.578961 6.295718 22 6 0 2.291776 6.919469 7.363197 23 6 0 1.000789 5.525852 8.868914 24 6 0 1.320368 6.766155 9.350004 25 6 0 0.952479 7.318225 10.667599 26 6 0 0.308909 6.531157 11.632060 27 6 0 -0.038617 7.064147 12.862981 28 6 0 0.260161 8.402506 13.146008 29 6 0 0.906699 9.198282 12.194198 30 6 0 1.248528 8.654627 10.964986 31 6 0 -0.097636 8.960186 14.422255 32 1 0 4.195778 5.665607 0.400359 33 1 0 6.011986 8.816022 2.438618 34 1 0 0.832098 6.462159 4.717016 35 1 0 -0.482301 10.433342 4.558913 36 1 0 3.700074 8.372158 6.689689 37 1 0 0.433138 4.738978 9.343530 38 1 0 0.080407 5.490899 11.427588 39 1 0 -0.536098 6.451646 13.606322 40 1 0 1.136009 10.233568 12.420361 41 1 0 1.748789 9.261418 10.219816 42 1 0 5.324489 8.148088 4.821096 43 1 0 5.582455 6.391175 4.947637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134892 0.000000 3 F 5.944821 5.280314 0.000000 4 O 2.826521 4.927547 4.195798 0.000000 5 H 3.701277 5.055250 4.279796 0.977938 0.000000 6 N 7.612583 7.013858 3.892633 4.854497 4.166804 7 N 5.593438 5.942261 3.870266 2.772735 1.976623 8 N 5.646325 6.169953 2.860617 2.971602 2.557199 9 N 2.567058 5.629363 5.370501 4.193792 5.144618 10 N 9.353084 11.726880 12.336978 11.738508 12.701719 11 C 6.848454 6.469870 4.318203 4.051457 3.210099 12 C 6.916406 6.805924 2.895560 4.280475 3.815595 13 C 4.689024 6.137257 2.741570 2.421638 2.518331 14 C 3.349414 4.911022 2.961328 1.379283 1.911734 15 C 3.676301 3.695362 2.420390 2.480407 2.912642 16 C 3.535448 2.338431 3.597204 2.803581 3.117896 17 C 4.640593 1.341720 3.985146 4.127924 4.330766 18 C 5.572505 2.407077 3.566865 5.045603 5.289919 19 C 5.773593 3.572267 2.345816 4.840817 5.066478 20 C 5.094733 4.064138 1.349371 3.786447 4.022645 21 C 2.868098 4.864871 3.266483 2.399522 3.204058 22 C 1.743763 5.002230 4.688280 2.898308 3.849887 23 C 1.714104 5.961002 7.070972 4.494004 5.399121 24 C 2.543286 6.134661 6.683563 4.928246 5.885725 25 C 3.989037 7.159420 7.746102 6.384391 7.345327 26 C 4.700850 8.043342 9.080911 7.345664 8.292888 27 C 6.077107 9.128047 10.132392 8.680936 9.635020 28 C 6.764079 9.418936 10.026150 9.153875 10.116783 29 C 6.302154 8.688281 8.843678 8.413749 9.367722 30 C 4.985762 7.541267 7.623090 7.028303 7.981109 31 C 8.197649 10.681042 11.290891 10.584888 11.548038 32 H 7.360796 6.717683 5.275528 4.631330 3.697182 33 H 7.418273 7.314752 2.687938 4.966166 4.656103 34 H 2.936129 2.588814 4.474386 2.435613 2.755850 35 H 6.185911 2.680740 4.498895 6.012699 6.307554 36 H 3.745442 5.610558 3.080397 3.329106 4.065248 37 H 2.444487 6.546522 8.100848 5.261266 6.108588 38 H 4.422125 8.058749 9.409068 7.195815 8.110538 39 H 6.774935 9.894560 11.146080 9.473131 10.414474 40 H 7.129970 9.164879 8.994825 9.036105 9.973187 41 H 4.922917 7.118149 6.701629 6.583919 7.509729 42 H 5.271667 6.514892 2.260438 3.356464 3.553948 43 H 4.716595 6.957901 3.798357 2.586869 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183112 6.614697 6.142386 0.000000 10 N 15.681848 14.229943 13.668329 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414426 12 C 1.322135 2.198687 1.341038 7.191098 14.596188 13 C 3.609407 2.432116 1.454894 4.900134 12.347580 14 C 4.488316 2.865575 2.438041 3.775605 11.377516 15 C 4.917378 3.695352 3.265282 3.602112 10.981481 16 C 5.557664 4.185549 4.194384 4.011330 11.117106 17 C 6.127730 5.116505 5.115264 4.810144 11.356249 18 C 6.369719 5.772522 5.471321 5.080362 11.223472 19 C 5.583389 5.244827 4.673854 5.042140 11.453277 20 C 4.690074 4.166735 3.464500 4.533708 11.497183 21 C 5.776257 4.323723 3.754439 2.409988 9.955401 22 C 7.085744 5.389731 5.042055 1.300423 8.874952 23 C 9.194672 7.251692 7.177711 2.308151 7.766238 24 C 9.302221 7.562100 7.250003 1.377838 6.863457 25 C 10.629264 8.974497 8.577374 2.459842 5.388398 26 C 11.808565 10.035758 9.744062 3.742495 4.831461 27 C 13.042867 11.337628 10.979434 4.880769 3.508986 28 C 13.214204 11.682649 11.180511 5.072719 2.596002 29 C 12.182188 10.795952 10.189906 4.225582 3.509296 30 C 10.854226 9.421489 8.848560 2.839408 4.832775 31 C 14.575599 13.091305 12.553176 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170878 33 H 2.152953 3.226296 2.128883 7.333701 14.511335 34 H 5.897087 4.202796 4.476225 4.100092 11.196686 35 H 7.409079 6.856496 6.551594 5.490624 10.939545 36 H 6.017324 4.869783 4.028287 2.569649 9.721757 37 H 10.054432 8.029099 8.069645 3.351580 7.731210 38 H 11.850276 9.949201 9.793013 4.098193 5.634812 39 H 13.955201 12.178218 11.885050 5.846543 3.488494 40 H 12.501438 11.272603 10.566422 4.859347 3.489096 41 H 10.075213 8.793110 8.119291 2.464847 5.650918 42 H 3.931895 3.305289 2.070069 4.944831 12.131402 43 H 4.146464 2.795824 2.086341 5.124157 12.451028 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622716 1.516470 0.000000 15 C 4.633011 4.123470 2.682264 1.560292 0.000000 16 C 5.030238 5.058308 3.891180 2.586489 1.481837 17 C 5.725681 5.740961 4.981284 3.820166 2.454485 18 C 6.271932 5.857471 5.295032 4.365229 2.817960 19 C 5.713435 4.910273 4.480469 3.866198 2.422313 20 C 4.787936 3.853580 3.152907 2.665627 1.472106 21 C 5.473349 4.790326 2.596710 1.470019 1.577046 22 C 6.611662 6.176016 3.880868 2.616201 2.672093 23 C 8.507383 8.406292 6.081964 4.784122 4.869897 24 C 8.798349 8.378459 6.035663 4.829427 4.724480 25 C 10.197679 9.648479 7.314662 6.184706 5.966067 26 C 11.283478 10.872644 8.496872 7.330656 7.183674 27 C 12.575691 12.064534 9.701545 8.582122 8.362326 28 C 12.883256 12.165420 9.875694 8.846308 8.508215 29 C 11.955069 11.094480 8.888440 7.933226 7.519085 30 C 10.589721 9.789779 7.559235 6.561981 6.185618 31 C 14.282470 13.504301 11.238034 10.244412 9.870446 32 H 1.080343 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071169 4.444107 34 H 5.140154 5.498972 4.171111 2.766753 2.224459 35 H 7.335202 6.905243 6.325662 5.357361 3.799883 36 H 5.941486 4.880471 2.758629 2.181824 2.210454 37 H 9.280167 9.329303 7.023673 5.723075 5.842970 38 H 11.212150 10.989017 8.597770 7.384348 7.353477 39 H 13.429305 13.006066 10.618834 9.477109 9.300754 40 H 12.384470 11.373733 9.273020 8.416194 7.922941 41 H 9.912753 8.976104 6.844052 5.936532 5.481787 42 H 4.144965 2.665425 1.087058 2.177443 2.910827 43 H 3.901382 3.166777 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358884 1.332418 0.000000 21 C 2.635817 3.734201 4.061906 3.636025 2.650332 22 C 3.089244 4.138353 4.658945 4.589423 3.875576 23 C 4.716430 5.575374 6.319392 6.622351 6.135451 24 C 4.823198 5.569104 6.005599 6.185497 5.771751 25 C 6.079749 6.650929 6.899417 7.103515 6.838575 26 C 7.148048 7.703129 8.065588 8.383385 8.141243 27 C 8.356035 8.808047 9.037439 9.355235 9.204715 28 C 8.637505 8.994223 8.997901 9.221508 9.153001 29 C 7.788356 8.122674 7.979139 8.084441 8.025665 30 C 6.477149 6.911363 6.863708 6.943156 6.785731 31 C 10.003732 10.288696 10.209121 10.436961 10.436801 32 H 5.549827 6.165067 6.837417 6.435417 5.622489 33 H 5.552804 6.155665 6.029530 4.912412 3.901298 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390086 4.380177 3.704263 2.727366 37 H 5.537898 6.339845 7.173460 7.582875 7.140241 38 H 7.195745 7.822064 8.368131 8.753386 8.450730 39 H 9.216297 9.667212 9.968756 10.346774 10.198935 40 H 8.287997 8.536801 8.212777 8.232656 8.247327 41 H 5.933042 6.345972 6.148401 6.087880 5.927073 42 H 4.315276 5.254618 5.273155 4.257593 2.956523 43 H 4.670778 5.865173 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126964 4.131830 3.774139 2.485891 1.400732 31 C 8.831632 7.726844 6.621237 5.705457 4.230391 32 H 6.299054 7.326562 9.052287 9.464424 10.893409 33 H 5.004847 6.456652 8.791246 8.601191 9.775384 34 H 2.959504 3.056479 4.259505 4.668554 6.013051 35 H 4.878538 5.282690 6.697695 6.297017 7.005612 36 H 1.085497 2.132422 4.487384 3.914016 4.948113 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296692 4.842545 2.719401 2.734984 2.162687 39 H 8.230266 6.869668 5.065783 4.654205 3.406305 40 H 6.950390 6.155806 5.898614 4.635087 3.406622 41 H 4.470038 3.733609 4.042140 2.677023 2.147235 42 H 2.751392 4.143565 6.477293 6.201106 7.347430 43 H 3.086804 4.116138 6.092360 6.138960 7.417147 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455528 3.722665 32 H 11.916712 13.236426 13.617315 12.743330 11.368019 33 H 11.057353 12.179746 12.161525 11.017324 9.768087 34 H 6.935151 8.214456 8.668332 7.962423 6.634565 35 H 8.116801 8.972507 8.855154 7.858261 6.870034 36 H 6.270272 7.334728 7.315599 6.227764 4.936399 37 H 2.909417 4.244467 5.283011 5.313753 4.315818 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150310 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611604 9.726754 9.747630 8.659238 7.390360 43 H 8.515362 9.731496 9.979256 9.069465 7.753362 31 32 33 34 35 31 C 0.000000 32 H 15.030010 0.000000 33 H 13.451982 4.168720 0.000000 34 H 10.064601 5.530133 6.128867 0.000000 35 H 9.980163 7.868247 7.020480 4.186041 0.000000 36 H 8.634868 6.864897 4.859378 3.970494 5.126495 37 H 6.625237 9.746610 9.768503 4.953095 7.493756 38 H 4.586467 11.771431 11.271276 6.822035 8.480748 39 H 2.674091 14.050123 13.159988 8.993988 9.884958 40 H 2.674128 13.217749 11.199097 8.582389 8.028773 41 H 4.600057 10.739616 8.883708 6.241552 6.196530 42 H 11.056273 5.194191 2.568072 4.799455 6.245794 43 H 11.341588 4.809060 3.515616 4.756482 7.298733 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622034 2.243458 0.000000 39 H 8.335066 4.695109 2.459674 0.000000 40 H 6.548272 6.336516 4.959113 4.301787 0.000000 41 H 4.130386 4.790750 4.296397 4.958220 2.482533 42 H 2.486075 7.483298 8.843459 10.696007 8.924203 43 H 3.240740 6.969153 8.548262 10.602508 9.506653 41 42 43 41 H 0.000000 42 H 6.570487 0.000000 43 H 7.122581 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276232 0.0637682 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2489510028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000024 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2843 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2397 1986. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000102 -0.000000150 -0.000001095 2 9 0.000000161 0.000001551 0.000000074 3 9 0.000000165 0.000001334 0.000000952 4 8 -0.000000007 0.000000968 -0.000000796 5 1 0.000000016 0.000001319 -0.000001051 6 7 0.000000215 0.000002619 -0.000000003 7 7 0.000000044 0.000002072 -0.000000632 8 7 0.000000094 0.000001614 -0.000000128 9 7 -0.000000036 -0.000000709 -0.000000088 10 7 -0.000000160 -0.000003863 0.000000741 11 6 0.000000123 0.000002517 -0.000000470 12 6 0.000000135 0.000002014 0.000000266 13 6 0.000000050 0.000001011 -0.000000208 14 6 -0.000000056 0.000000669 -0.000000191 15 6 0.000000129 0.000000947 0.000000132 16 6 0.000000077 0.000001135 -0.000000071 17 6 0.000000014 0.000001343 0.000000302 18 6 0.000000167 0.000001233 0.000000920 19 6 0.000000151 0.000001321 0.000001198 20 6 0.000000185 0.000001153 0.000000903 21 6 0.000000015 0.000000246 0.000000057 22 6 -0.000000078 -0.000000216 -0.000000261 23 6 -0.000000117 -0.000000844 -0.000001004 24 6 -0.000000106 -0.000001108 -0.000000397 25 6 -0.000000138 -0.000001665 -0.000000160 26 6 -0.000000181 -0.000002086 -0.000000513 27 6 -0.000000165 -0.000002557 -0.000000304 28 6 -0.000000167 -0.000002816 0.000000364 29 6 -0.000000132 -0.000002475 0.000000741 30 6 -0.000000084 -0.000001823 0.000000472 31 6 -0.000000173 -0.000003391 0.000000530 32 1 0.000000120 0.000002916 -0.000000858 33 1 0.000000193 0.000001941 0.000000669 34 1 0.000000014 0.000001033 -0.000000560 35 1 0.000000183 0.000001193 0.000001232 36 1 0.000000052 0.000000033 0.000000435 37 1 -0.000000179 -0.000001063 -0.000001354 38 1 -0.000000213 -0.000002022 -0.000001050 39 1 -0.000000237 -0.000002981 -0.000000610 40 1 -0.000000052 -0.000002507 0.000001191 41 1 -0.000000014 -0.000001520 0.000000729 42 1 0.000000073 0.000000843 0.000000365 43 1 0.000000021 0.000000772 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003863 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 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 223 243 DE= 3.64D-12 DEPred=-3.32D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00759 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04001 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32839 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39324 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56242 0.57504 0.59920 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-8.79316626D-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: 0.98019 0.01981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 -0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 0.00000 -0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 -0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 -0.00000 -0.00000 -0.00000 2.74935 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0.01362 -0.00000 -0.00000 -0.00000 -0.00000 0.01362 D91 0.00568 -0.00000 -0.00000 -0.00000 -0.00000 0.00568 D92 -3.12919 0.00000 -0.00000 -0.00000 -0.00000 -3.12919 D93 3.13595 0.00000 -0.00000 0.00000 0.00000 3.13595 D94 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D98 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D99 3.13206 -0.00000 0.00000 -0.00000 -0.00000 3.13206 D100 -0.00629 -0.00000 0.00000 0.00000 0.00000 -0.00629 D101 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D103 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D104 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 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 0.000009 0.000004 NO Predicted change in Energy=-1.986137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636915 5.304884 7.292631 2 9 0 -1.112326 7.928921 3.839636 3 9 0 3.889889 9.619471 3.879518 4 8 0 3.111917 5.625454 4.902899 5 1 0 3.255991 5.387752 3.965295 6 7 0 5.261644 7.451519 0.951909 7 7 0 4.353237 6.048881 2.459973 8 7 0 4.952815 7.085682 3.083766 9 7 0 2.052647 7.543063 8.479016 10 7 0 -0.385719 9.409313 15.450008 11 6 0 4.561678 6.314308 1.182955 12 6 0 5.485898 7.911105 2.171142 13 6 0 4.938236 7.172793 4.535976 14 6 0 3.537416 6.927711 5.062587 15 6 0 2.418962 8.006990 4.925734 16 6 0 1.062359 7.512964 4.591957 17 6 0 0.117052 8.365559 4.152990 18 6 0 0.347506 9.796689 4.257192 19 6 0 1.635678 10.182253 4.203034 20 6 0 2.660487 9.346053 4.363887 21 6 0 3.072428 7.578966 6.295717 22 6 0 2.291767 6.919473 7.363195 23 6 0 1.000782 5.525856 8.868912 24 6 0 1.320363 6.766159 9.350003 25 6 0 0.952477 7.318227 10.667600 26 6 0 0.308905 6.531158 11.632059 27 6 0 -0.038615 7.064146 12.862983 28 6 0 0.260169 8.402503 13.146014 29 6 0 0.906708 9.198279 12.194205 30 6 0 1.248532 8.654626 10.964990 31 6 0 -0.097622 8.960180 14.422263 32 1 0 4.195788 5.665604 0.400363 33 1 0 6.012002 8.816015 2.438622 34 1 0 0.832096 6.462157 4.717010 35 1 0 -0.482310 10.433338 4.558899 36 1 0 3.700065 8.372164 6.689688 37 1 0 0.433131 4.738981 9.343528 38 1 0 0.080399 5.490902 11.427585 39 1 0 -0.536097 6.451645 13.606323 40 1 0 1.136023 10.233563 12.420370 41 1 0 1.748794 9.261417 10.219820 42 1 0 5.324482 8.148094 4.821099 43 1 0 5.582453 6.391182 4.947645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134888 0.000000 3 F 5.944822 5.280313 0.000000 4 O 2.826520 4.927546 4.195798 0.000000 5 H 3.701276 5.055247 4.279794 0.977938 0.000000 6 N 7.612586 7.013869 3.892637 4.854499 4.166806 7 N 5.593436 5.942255 3.870260 2.772734 1.976622 8 N 5.646325 6.169953 2.860616 2.971602 2.557200 9 N 2.567058 5.629369 5.370505 4.193792 5.144618 10 N 9.353084 11.726903 12.336986 11.738507 12.701718 11 C 6.848454 6.469872 4.318201 4.051458 3.210100 12 C 6.916409 6.805934 2.895567 4.280477 3.815597 13 C 4.689025 6.137257 2.741570 2.421638 2.518332 14 C 3.349413 4.911021 2.961328 1.379283 1.911734 15 C 3.676300 3.695362 2.420391 2.480407 2.912640 16 C 3.535445 2.338431 3.597203 2.803581 3.117893 17 C 4.640589 1.341720 3.985145 4.127924 4.330763 18 C 5.572502 2.407077 3.566865 5.045602 5.289917 19 C 5.773591 3.572267 2.345816 4.840817 5.066476 20 C 5.094732 4.064138 1.349371 3.786447 4.022643 21 C 2.868098 4.864871 3.266485 2.399522 3.204057 22 C 1.743763 5.002230 4.688282 2.898307 3.849886 23 C 1.714104 5.961003 7.070974 4.494003 5.399121 24 C 2.543286 6.134667 6.683567 4.928245 5.885724 25 C 3.989037 7.159432 7.746107 6.384390 7.345326 26 C 4.700850 8.043352 9.080915 7.345663 8.292887 27 C 6.077107 9.128061 10.132398 8.680935 9.635019 28 C 6.764079 9.418954 10.026158 9.153874 10.116783 29 C 6.302154 8.688302 8.843687 8.413748 9.367722 30 C 4.985763 7.541284 7.623097 7.028302 7.981109 31 C 8.197649 10.681064 11.290899 10.584887 11.548037 32 H 7.360796 6.717684 5.275524 4.631330 3.697182 33 H 7.418277 7.314768 2.687952 4.966169 4.656105 34 H 2.936126 2.588814 4.474385 2.435612 2.755847 35 H 6.185907 2.680740 4.498895 6.012699 6.307551 36 H 3.745442 5.610558 3.080400 3.329106 4.065248 37 H 2.444487 6.546524 8.100850 5.261265 6.108587 38 H 4.422124 8.058753 9.409071 7.195813 8.110537 39 H 6.774935 9.894573 11.146085 9.473130 10.414472 40 H 7.129970 9.164903 8.994834 9.036105 9.973187 41 H 4.922917 7.118168 6.701636 6.583919 7.509729 42 H 5.271667 6.514891 2.260439 3.356464 3.553948 43 H 4.716597 6.957901 3.798357 2.586869 2.717409 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183116 6.614694 6.142386 0.000000 10 N 15.681854 14.229940 13.668327 7.617299 0.000000 11 C 1.355205 1.320862 2.088322 7.812656 15.414428 12 C 1.322135 2.198687 1.341038 7.191102 14.596191 13 C 3.609407 2.432116 1.454894 4.900132 12.347575 14 C 4.488320 2.865573 2.438041 3.775604 11.377515 15 C 4.917385 3.695347 3.265282 3.602115 10.981488 16 C 5.557672 4.185544 4.194385 4.011335 11.117119 17 C 6.127742 5.116500 5.115265 4.810149 11.356267 18 C 6.369731 5.772517 5.471322 5.080368 11.223493 19 C 5.583400 5.244822 4.673854 5.042144 11.453292 20 C 4.690082 4.166730 3.464500 4.533711 11.497193 21 C 5.776261 4.323721 3.754439 2.409988 9.955400 22 C 7.085748 5.389728 5.042055 1.300423 8.874952 23 C 9.194675 7.251690 7.177711 2.308151 7.766238 24 C 9.302225 7.562098 7.250002 1.377838 6.863457 25 C 10.629268 8.974494 8.577373 2.459842 5.388398 26 C 11.808569 10.035755 9.744061 3.742495 4.831460 27 C 13.042871 11.337626 10.979433 4.880769 3.508986 28 C 13.214209 11.682646 11.180509 5.072719 2.596002 29 C 12.182194 10.795950 10.189904 4.225582 3.509296 30 C 10.854231 9.421487 8.848559 2.839408 4.832775 31 C 14.575604 13.091302 12.553174 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566361 16.170880 33 H 2.152953 3.226296 2.128883 7.333707 14.511340 34 H 5.897094 4.202791 4.476225 4.100097 11.196698 35 H 7.409091 6.856491 6.551595 5.490630 10.939571 36 H 6.017327 4.869781 4.028287 2.569648 9.721754 37 H 10.054435 8.029097 8.069645 3.351580 7.731210 38 H 11.850279 9.949198 9.793012 4.098193 5.634811 39 H 13.955205 12.178215 11.885048 5.846543 3.488493 40 H 12.501444 11.272601 10.566420 4.859347 3.489096 41 H 10.075219 8.793108 8.119289 2.464846 5.650918 42 H 3.931895 3.305288 2.070069 4.944828 12.131396 43 H 4.146461 2.795827 2.086341 5.124153 12.451017 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059178 3.622720 1.516470 0.000000 15 C 4.633012 4.123477 2.682263 1.560292 0.000000 16 C 5.030240 5.058316 3.891179 2.586489 1.481837 17 C 5.725683 5.740972 4.981284 3.820166 2.454485 18 C 6.271935 5.857483 5.295031 4.365229 2.817961 19 C 5.713436 4.910284 4.480468 3.866198 2.422313 20 C 4.787937 3.853590 3.152906 2.665627 1.472106 21 C 5.473350 4.790331 2.596710 1.470019 1.577046 22 C 6.611663 6.176019 3.880867 2.616200 2.672094 23 C 8.507383 8.406295 6.081963 4.784121 4.869898 24 C 8.798350 8.378462 6.035661 4.829426 4.724483 25 C 10.197680 9.648482 7.314659 6.184705 5.966071 26 C 11.283478 10.872647 8.496870 7.330655 7.183677 27 C 12.575692 12.064537 9.701541 8.582121 8.362330 28 C 12.883258 12.165423 9.875690 8.846307 8.508221 29 C 11.955071 11.094484 8.888435 7.933226 7.519092 30 C 10.589723 9.789783 7.559230 6.561980 6.185624 31 C 14.282472 13.504304 11.238029 10.244411 9.870452 32 H 1.080344 3.137247 4.463871 4.874700 5.396127 33 H 3.152567 1.080367 2.872638 4.071174 4.444118 34 H 5.140154 5.498979 4.171110 2.766753 2.224459 35 H 7.335204 6.905255 6.325662 5.357361 3.799883 36 H 5.941486 4.880475 2.758629 2.181824 2.210454 37 H 9.280168 9.329306 7.023672 5.723074 5.842971 38 H 11.212150 10.989019 8.597768 7.384347 7.353478 39 H 13.429306 13.006068 10.618831 9.477108 9.300758 40 H 12.384473 11.373737 9.273014 8.416193 7.922949 41 H 9.912755 8.976108 6.844047 5.936532 5.481794 42 H 4.144965 2.665425 1.087058 2.177443 2.910826 43 H 3.901382 3.166773 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757728 2.368355 1.345727 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635817 3.734201 4.061906 3.636025 2.650332 22 C 3.089245 4.138353 4.658946 4.589423 3.875576 23 C 4.716432 5.575375 6.319394 6.622352 6.135452 24 C 4.823202 5.569109 6.005604 6.185501 5.771754 25 C 6.079756 6.650939 6.899427 7.103522 6.838580 26 C 7.148054 7.703137 8.065596 8.383391 8.141247 27 C 8.356043 8.808058 9.037451 9.355243 9.204721 28 C 8.637516 8.994239 8.997918 9.221520 9.153009 29 C 7.788368 8.122691 7.979158 8.084455 8.025675 30 C 6.477160 6.911378 6.863724 6.943168 6.785739 31 C 10.003744 10.288714 10.209140 10.436975 10.436810 32 H 5.549827 6.165068 6.837417 6.435417 5.622489 33 H 5.552816 6.155681 6.029547 4.912430 3.901313 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477958 4.390087 4.380178 3.704263 2.727368 37 H 5.537900 6.339847 7.173461 7.582876 7.140242 38 H 7.195748 7.822067 8.368135 8.753389 8.450732 39 H 9.216304 9.667222 9.968767 10.346782 10.198940 40 H 8.288011 8.536821 8.212800 8.232673 8.247338 41 H 5.933054 6.345989 6.148419 6.087894 5.927082 42 H 4.315275 5.254617 5.273154 4.257592 2.956522 43 H 4.670778 5.865173 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539726 1.475189 0.000000 26 C 6.100124 4.722895 3.020647 2.507200 1.401372 27 C 7.285096 5.974888 4.404463 3.778446 2.422092 28 C 7.450744 6.306169 5.207419 4.267474 2.792397 29 C 6.488812 5.518152 4.955110 3.765077 2.422233 30 C 5.126964 4.131830 3.774139 2.485891 1.400732 31 C 8.831632 7.726843 6.621237 5.705457 4.230391 32 H 6.299054 7.326562 9.052287 9.464425 10.893410 33 H 5.004854 6.456658 8.791251 8.601196 9.775389 34 H 2.959504 3.056480 4.259507 4.668559 6.013058 35 H 4.878538 5.282691 6.697697 6.297024 7.005624 36 H 1.085497 2.132422 4.487384 3.914014 4.948111 37 H 4.931587 3.482929 1.080120 2.212842 2.945402 38 H 6.296691 4.842544 2.719400 2.734984 2.162687 39 H 8.230266 6.869668 5.065782 4.654205 3.406304 40 H 6.950390 6.155806 5.898614 4.635087 3.406622 41 H 4.470038 3.733608 4.042140 2.677023 2.147235 42 H 2.751391 4.143564 6.477291 6.201104 7.347427 43 H 3.086803 4.116138 6.092359 6.138956 7.417141 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790833 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722665 32 H 11.916713 13.236427 13.617317 12.743333 11.368021 33 H 11.057358 12.179750 12.161530 11.017329 9.768093 34 H 6.935156 8.214463 8.668342 7.962435 6.634575 35 H 8.116812 8.972521 8.855174 7.858284 6.870053 36 H 6.270271 7.334726 7.315596 6.227761 4.936396 37 H 2.909417 4.244467 5.283011 5.313753 4.315819 38 H 1.084508 2.132987 3.385667 3.874937 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611601 9.726750 9.747625 8.659232 7.390355 43 H 8.515357 9.731489 9.979248 9.069455 7.753354 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451986 4.168720 0.000000 34 H 10.064613 5.530132 6.128876 0.000000 35 H 9.980187 7.868247 7.020498 4.186041 0.000000 36 H 8.634866 6.864898 4.859385 3.970495 5.126496 37 H 6.625237 9.746610 9.768507 4.953097 7.493758 38 H 4.586467 11.771430 11.271280 6.822038 8.480753 39 H 2.674091 14.050124 13.159992 8.993995 9.884971 40 H 2.674128 13.217752 11.199102 8.582402 8.028801 41 H 4.600057 10.739618 8.883714 6.241563 6.196552 42 H 11.056267 5.194191 2.568073 4.799454 6.245792 43 H 11.341578 4.809061 3.515611 4.756482 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560192 0.000000 38 H 6.622033 2.243457 0.000000 39 H 8.335064 4.695109 2.459674 0.000000 40 H 6.548269 6.336516 4.959113 4.301787 0.000000 41 H 4.130383 4.790750 4.296397 4.958220 2.482534 42 H 2.486074 7.483297 8.843458 10.696004 8.924196 43 H 3.240739 6.969152 8.548259 10.602501 9.506642 41 42 43 41 H 0.000000 42 H 6.570482 0.000000 43 H 7.122572 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276228 0.0637681 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2486077805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000005 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2349 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3315 326. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000107 -0.000000196 -0.000001048 2 9 0.000000126 0.000001562 0.000000077 3 9 0.000000266 0.000001354 0.000000989 4 8 -0.000000017 0.000000863 -0.000000915 5 1 -0.000000008 0.000001305 -0.000000958 6 7 0.000000088 0.000002729 -0.000000041 7 7 0.000000230 0.000001942 -0.000000625 8 7 0.000000094 0.000001627 -0.000000217 9 7 -0.000000082 -0.000000723 0.000000018 10 7 -0.000000227 -0.000003808 0.000000770 11 6 0.000000055 0.000002507 -0.000000480 12 6 0.000000128 0.000002058 0.000000345 13 6 0.000000078 0.000000974 -0.000000119 14 6 0.000000082 0.000000852 -0.000000315 15 6 0.000000067 0.000000832 0.000000238 16 6 0.000000046 0.000001108 -0.000000073 17 6 0.000000094 0.000001365 0.000000264 18 6 0.000000202 0.000001339 0.000001021 19 6 0.000000136 0.000001220 0.000001200 20 6 0.000000021 0.000001185 0.000000754 21 6 0.000000031 0.000000253 -0.000000024 22 6 -0.000000020 -0.000000214 -0.000000283 23 6 -0.000000143 -0.000000865 -0.000000978 24 6 -0.000000083 -0.000001076 -0.000000425 25 6 -0.000000107 -0.000001710 -0.000000160 26 6 -0.000000163 -0.000002133 -0.000000543 27 6 -0.000000194 -0.000002646 -0.000000289 28 6 -0.000000168 -0.000002776 0.000000335 29 6 -0.000000128 -0.000002374 0.000000731 30 6 -0.000000080 -0.000001833 0.000000459 31 6 -0.000000115 -0.000003430 0.000000503 32 1 0.000000111 0.000002930 -0.000000834 33 1 0.000000167 0.000001920 0.000000674 34 1 0.000000025 0.000001074 -0.000000554 35 1 0.000000196 0.000001172 0.000001237 36 1 0.000000039 0.000000056 0.000000403 37 1 -0.000000183 -0.000001049 -0.000001374 38 1 -0.000000195 -0.000002000 -0.000001012 39 1 -0.000000232 -0.000002996 -0.000000608 40 1 -0.000000079 -0.000002498 0.000001171 41 1 -0.000000046 -0.000001505 0.000000764 42 1 0.000000088 0.000000836 0.000000354 43 1 0.000000005 0.000000771 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003808 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000053 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 223 244 DE= 2.73D-11 DEPred=-1.99D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00760 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04001 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32839 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39324 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56242 0.57504 0.59920 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.35239122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14559900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.23919 0.00000 0.00000 -0.00000 -0.00000 3.23919 R3 2.53548 -0.00000 0.00000 0.00000 0.00000 2.53548 R4 2.54994 0.00000 0.00000 0.00000 0.00000 2.54994 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R7 2.56097 0.00000 0.00000 0.00000 0.00000 2.56097 R8 2.49847 0.00000 0.00000 0.00000 0.00000 2.49847 R9 2.55188 -0.00000 0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 -0.00000 2.49607 R11 2.53419 -0.00000 0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 2.45744 0.00000 0.00000 0.00000 0.00000 2.45744 R14 2.60374 -0.00000 0.00000 -0.00000 -0.00000 2.60374 R15 2.18832 0.00000 0.00000 0.00000 0.00000 2.18832 R16 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86571 -0.00000 0.00000 0.00000 0.00000 2.86571 R19 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 R20 2.06612 0.00000 0.00000 -0.00000 -0.00000 2.06612 R21 2.94852 0.00000 0.00000 -0.00000 -0.00000 2.94852 R22 2.77793 0.00000 0.00000 0.00000 0.00000 2.77793 R23 2.80027 0.00000 0.00000 0.00000 0.00000 2.80027 R24 2.78188 0.00000 0.00000 0.00000 0.00000 2.78188 R25 2.98018 -0.00000 0.00000 -0.00000 -0.00000 2.98018 R26 2.54462 0.00000 0.00000 -0.00000 -0.00000 2.54462 R27 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R28 2.74635 0.00000 0.00000 0.00000 0.00000 2.74635 R29 2.54306 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R30 2.05706 -0.00000 0.00000 -0.00000 -0.00000 2.05706 R31 2.51790 -0.00000 0.00000 -0.00000 -0.00000 2.51790 R32 2.79262 0.00000 0.00000 0.00000 0.00000 2.79262 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78770 0.00000 0.00000 -0.00000 -0.00000 2.78770 R37 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R38 2.64700 0.00000 0.00000 0.00000 0.00000 2.64700 R39 2.61850 0.00000 0.00000 0.00000 0.00000 2.61850 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64374 R44 2.71742 -0.00000 0.00000 -0.00000 -0.00000 2.71742 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.55359 0.00000 0.00000 0.00000 0.00000 1.55359 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79475 -0.00000 0.00000 -0.00000 -0.00000 1.79474 A4 1.79492 0.00000 0.00000 -0.00000 -0.00000 1.79492 A5 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A6 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A7 2.27367 -0.00000 0.00000 0.00000 0.00000 2.27367 A8 1.94953 0.00000 0.00000 -0.00000 -0.00000 1.94953 A9 1.99870 -0.00000 0.00000 0.00000 0.00000 1.99870 A10 2.15952 0.00000 0.00000 -0.00000 -0.00000 2.15952 A11 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A12 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A13 2.21688 -0.00000 0.00000 -0.00000 -0.00000 2.21688 A14 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A15 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A16 1.88806 0.00000 0.00000 -0.00000 -0.00000 1.88806 A17 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A18 1.96290 0.00000 0.00000 0.00000 0.00000 1.96290 A19 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A20 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91057 A21 1.97942 0.00000 0.00000 -0.00000 -0.00000 1.97942 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00184 -0.00000 0.00000 -0.00000 -0.00000 2.00184 A24 2.11754 -0.00000 0.00000 0.00000 0.00000 2.11754 A25 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A26 2.03241 0.00000 0.00000 0.00000 0.00000 2.03241 A27 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A28 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A30 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08532 0.00000 0.00000 -0.00000 -0.00000 2.08532 A33 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A34 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A36 2.08152 0.00000 0.00000 -0.00000 -0.00000 2.08152 A37 2.01644 0.00000 0.00000 -0.00000 -0.00000 2.01644 A38 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 A39 2.18132 -0.00000 0.00000 0.00000 0.00000 2.18132 A40 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A41 2.06099 -0.00000 0.00000 -0.00000 -0.00000 2.06099 A42 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A43 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A44 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-2.56039 D41 2.45140 -0.00000 0.00000 0.00000 0.00000 2.45141 D42 -0.06865 -0.00000 0.00000 0.00000 0.00000 -0.06865 D43 0.07407 -0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66883 0.00000 0.00000 -0.00000 -0.00000 2.66883 D45 -2.39646 -0.00000 0.00000 -0.00000 -0.00000 -2.39646 D46 0.19830 -0.00000 0.00000 0.00000 0.00000 0.19830 D47 -2.87199 0.00000 0.00000 -0.00000 -0.00000 -2.87199 D48 0.28457 0.00000 0.00000 -0.00000 -0.00000 0.28456 D49 -0.28301 -0.00000 0.00000 -0.00000 -0.00000 -0.28301 D50 2.87355 0.00000 0.00000 -0.00000 -0.00000 2.87355 D51 2.29676 -0.00000 0.00000 -0.00000 -0.00000 2.29675 D52 -0.82987 -0.00000 0.00000 -0.00000 -0.00000 -0.82987 D53 0.06576 0.00000 0.00000 0.00000 0.00000 0.06576 D54 3.06846 0.00000 0.00000 0.00000 0.00000 3.06846 D55 -2.48077 -0.00000 0.00000 0.00000 0.00000 -2.48077 D56 0.52193 0.00000 0.00000 0.00000 0.00000 0.52193 D57 1.23357 0.00000 0.00000 0.00000 0.00000 1.23357 D58 -2.04691 0.00000 0.00000 0.00000 0.00000 -2.04691 D59 -0.20536 0.00000 0.00000 0.00000 0.00000 -0.20536 D60 -2.55785 0.00000 0.00000 0.00000 0.00000 -2.55785 D61 2.32220 0.00000 0.00000 -0.00000 -0.00000 2.32220 D62 -0.03029 0.00000 0.00000 -0.00000 -0.00000 -0.03029 D63 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D64 -0.20960 0.00000 0.00000 -0.00000 -0.00000 -0.20960 D65 -0.02242 0.00000 0.00000 -0.00000 -0.00000 -0.02242 D66 2.91692 -0.00000 0.00000 -0.00000 -0.00000 2.91692 D67 -2.83271 0.00000 0.00000 0.00000 0.00000 -2.83271 D68 0.51038 -0.00000 0.00000 0.00001 0.00001 0.51038 D69 0.50699 0.00000 0.00000 0.00000 0.00000 0.50700 D70 -2.43310 0.00000 0.00000 0.00001 0.00001 -2.43310 D71 -0.27126 -0.00000 0.00000 -0.00001 -0.00001 -0.27127 D72 2.65368 -0.00000 0.00000 -0.00001 -0.00001 2.65368 D73 2.74442 0.00000 0.00000 0.00000 0.00000 2.74442 D74 -0.25261 -0.00000 0.00000 0.00000 0.00000 -0.25261 D75 -0.11637 0.00000 0.00000 0.00003 0.00003 -0.11634 D76 3.01205 0.00000 0.00000 0.00003 0.00003 3.01208 D77 1.20294 0.00000 0.00000 0.00003 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0.00000 0.00000 -0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13206 0.00000 0.00000 -0.00001 -0.00001 3.13206 D100 -0.00629 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D101 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D102 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D105 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D106 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D112 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.792695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636939 5.304865 7.292639 2 9 0 -1.112320 7.928990 3.839685 3 9 0 3.889921 9.619464 3.879531 4 8 0 3.111902 5.625448 4.902884 5 1 0 3.255977 5.387746 3.965280 6 7 0 5.261606 7.451518 0.951893 7 7 0 4.353237 6.048857 2.459959 8 7 0 4.952808 7.085662 3.083751 9 7 0 2.052656 7.543053 8.479014 10 7 0 -0.385779 9.409332 15.449974 11 6 0 4.561658 6.314296 1.182940 12 6 0 5.485870 7.911098 2.171127 13 6 0 4.938240 7.172765 4.535963 14 6 0 3.537420 6.927698 5.062580 15 6 0 2.418981 8.006994 4.925747 16 6 0 1.062366 7.512992 4.591978 17 6 0 0.117067 8.365606 4.153031 18 6 0 0.347544 9.796732 4.257250 19 6 0 1.635721 10.182276 4.203078 20 6 0 2.660519 9.346060 4.363910 21 6 0 3.072450 7.578948 6.295720 22 6 0 2.291785 6.919458 7.363197 23 6 0 1.000800 5.525842 8.868916 24 6 0 1.320373 6.766149 9.350001 25 6 0 0.952477 7.318222 10.667594 26 6 0 0.308971 6.531133 11.632081 27 6 0 -0.038564 7.064127 12.862998 28 6 0 0.260139 8.402509 13.145994 29 6 0 0.906613 9.198305 12.194157 30 6 0 1.248453 8.654646 10.964949 31 6 0 -0.097669 8.960192 14.422235 32 1 0 4.195767 5.665593 0.400349 33 1 0 6.011966 8.816013 2.438608 34 1 0 0.832090 6.462187 4.717022 35 1 0 -0.482257 10.433389 4.558978 36 1 0 3.700102 8.372133 6.689693 37 1 0 0.433145 4.738970 9.343533 38 1 0 0.080534 5.490856 11.427635 39 1 0 -0.535993 6.451610 13.606360 40 1 0 1.135867 10.233609 12.420296 41 1 0 1.748665 9.261453 10.219759 42 1 0 5.324500 8.148060 4.821088 43 1 0 5.582450 6.391144 4.947623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134915 0.000000 3 F 5.944829 5.280313 0.000000 4 O 2.826520 4.927551 4.195799 0.000000 5 H 3.701280 5.055266 4.279799 0.977937 0.000000 6 N 7.612581 7.013862 3.892631 4.854491 4.166798 7 N 5.593442 5.942294 3.870281 2.772737 1.976623 8 N 5.646322 6.169962 2.860621 2.971599 2.557195 9 N 2.567059 5.629334 5.370500 4.193795 5.144621 10 N 9.353082 11.726810 12.336973 11.738511 12.701721 11 C 6.848456 6.469897 4.318213 4.051455 3.210096 12 C 6.916401 6.805918 2.895550 4.280469 3.815588 13 C 4.689019 6.137260 2.741571 2.421638 2.518329 14 C 3.349414 4.911023 2.961329 1.379283 1.911735 15 C 3.676312 3.695362 2.420391 2.480408 2.912648 16 C 3.535467 2.338431 3.597203 2.803584 3.117908 17 C 4.640612 1.341720 3.985146 4.127927 4.330780 18 C 5.572521 2.407077 3.566866 5.045605 5.289932 19 C 5.773606 3.572266 2.345817 4.840818 5.066487 20 C 5.094744 4.064138 1.349371 3.786448 4.022651 21 C 2.868099 4.864868 3.266486 2.399523 3.204060 22 C 1.743764 5.002222 4.688283 2.898309 3.849889 23 C 1.714104 5.961003 7.070977 4.494005 5.399124 24 C 2.543286 6.134638 6.683564 4.928248 5.885727 25 C 3.989037 7.159383 7.746101 6.384393 7.345329 26 C 4.700849 8.043352 9.080915 7.345664 8.292889 27 C 6.077106 9.128041 10.132395 8.680936 9.635022 28 C 6.764077 9.418877 10.026147 9.153878 10.116786 29 C 6.302153 8.688179 8.843670 8.413755 9.367726 30 C 4.985761 7.541169 7.623082 7.028309 7.981113 31 C 8.197648 10.680977 11.290887 10.584891 11.548040 32 H 7.360801 6.717723 5.275543 4.631328 3.697180 33 H 7.418263 7.314730 2.687911 4.966159 4.656095 34 H 2.936150 2.588815 4.474385 2.435615 2.755860 35 H 6.185923 2.680741 4.498896 6.012699 6.307565 36 H 3.745439 5.610555 3.080402 3.329106 4.065248 37 H 2.444488 6.546528 8.100854 5.261268 6.108592 38 H 4.422124 8.058808 9.409076 7.195810 8.110537 39 H 6.774934 9.894582 11.146086 9.473130 10.414474 40 H 7.129968 9.164742 8.994812 9.036113 9.973191 41 H 4.922916 7.118008 6.701615 6.583928 7.509734 42 H 5.271663 6.514891 2.260438 3.356465 3.553946 43 H 4.716583 6.957905 3.798358 2.586871 2.717404 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184955 1.350395 0.000000 9 N 8.183110 6.614704 6.142389 0.000000 10 N 15.681847 14.229952 13.668336 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812658 15.414429 12 C 1.322135 2.198687 1.341038 7.191095 14.596188 13 C 3.609408 2.432116 1.454894 4.900139 12.347592 14 C 4.488313 2.865581 2.438040 3.775606 11.377519 15 C 4.917376 3.695370 3.265285 3.602103 10.981465 16 C 5.557663 4.185574 4.194389 4.011313 11.117072 17 C 6.127734 5.116537 5.115272 4.810117 11.356193 18 C 6.369727 5.772555 5.471331 5.080332 11.223409 19 C 5.583394 5.244855 4.673861 5.042119 11.453234 20 C 4.690075 4.166757 3.464505 4.533697 11.497162 21 C 5.776255 4.323731 3.754440 2.409988 9.955401 22 C 7.085742 5.389737 5.042055 1.300423 8.874952 23 C 9.194669 7.251696 7.177711 2.308152 7.766236 24 C 9.302219 7.562106 7.250004 1.377838 6.863456 25 C 10.629262 8.974504 8.577377 2.459842 5.388397 26 C 11.808561 10.035760 9.744058 3.742492 4.831461 27 C 13.042864 11.337633 10.979432 4.880767 3.508986 28 C 13.214203 11.682657 11.180517 5.072720 2.596002 29 C 12.182189 10.795964 10.189919 4.225584 3.509295 30 C 10.854226 9.421501 8.848573 2.839411 4.832774 31 C 14.575598 13.091313 12.553183 6.477196 1.158007 32 H 2.151683 2.100877 3.128955 8.566365 16.170880 33 H 2.152953 3.226296 2.128882 7.333694 14.511334 34 H 5.897083 4.202815 4.476228 4.100078 11.196657 35 H 7.409088 6.856530 6.551603 5.490584 10.939460 36 H 6.017323 4.869789 4.028287 2.569654 9.721765 37 H 10.054430 8.029104 8.069645 3.351580 7.731205 38 H 11.850269 9.949199 9.793000 4.098188 5.634812 39 H 13.955197 12.178220 11.885044 5.846540 3.488494 40 H 12.501440 11.272618 10.566441 4.859351 3.489095 41 H 10.075215 8.793126 8.119311 2.464853 5.650917 42 H 3.931895 3.305289 2.070069 4.944838 12.131418 43 H 4.146467 2.795818 2.086341 5.124164 12.451047 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059179 3.622711 1.516470 0.000000 15 C 4.633022 4.123461 2.682264 1.560292 0.000000 16 C 5.030254 5.058299 3.891181 2.586490 1.481838 17 C 5.725706 5.740955 4.981287 3.820167 2.454485 18 C 6.271961 5.857466 5.295033 4.365229 2.817960 19 C 5.713458 4.910266 4.480469 3.866198 2.422312 20 C 4.787952 3.853572 3.152907 2.665627 1.472107 21 C 5.473353 4.790321 2.596710 1.470019 1.577045 22 C 6.611665 6.176011 3.880869 2.616201 2.672092 23 C 8.507385 8.406287 6.081963 4.784122 4.869901 24 C 8.798352 8.378455 6.035666 4.829428 4.724475 25 C 10.197682 9.648476 7.314668 6.184708 5.966058 26 C 11.283479 10.872636 8.496865 7.330653 7.183677 27 C 12.575693 12.064528 9.701541 8.582121 8.362325 28 C 12.883259 12.165420 9.875704 8.846311 8.508201 29 C 11.955073 11.094486 8.888463 7.933233 7.519060 30 C 10.589725 9.789784 7.559257 6.561988 6.185593 31 C 14.282473 13.504301 11.238045 10.244415 9.870431 32 H 1.080343 3.137247 4.463870 4.874704 5.396143 33 H 3.152567 1.080367 2.872638 4.071160 4.444088 34 H 5.140164 5.498963 4.171112 2.766753 2.224459 35 H 7.335233 6.905238 6.325661 5.357358 3.799880 36 H 5.941490 4.880467 2.758628 2.181824 2.210454 37 H 9.280169 9.329299 7.023672 5.723076 5.842975 38 H 11.212150 10.989002 8.597748 7.384341 7.353491 39 H 13.429307 13.006056 10.618823 9.477106 9.300760 40 H 12.384475 11.373743 9.273053 8.416203 7.922907 41 H 9.912757 8.976114 6.844088 5.936543 5.481747 42 H 4.144966 2.665424 1.087058 2.177443 2.910824 43 H 3.901379 3.166783 1.093344 2.117369 3.552321 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453307 0.000000 19 C 2.757727 2.368354 1.345726 0.000000 20 C 2.442590 2.734028 2.358885 1.332418 0.000000 21 C 2.635816 3.734198 4.061901 3.636022 2.650332 22 C 3.089241 4.138346 4.658936 4.589417 3.875575 23 C 4.716434 5.575375 6.319391 6.622352 6.135455 24 C 4.823187 5.569085 6.005576 6.185482 5.771745 25 C 6.079730 6.650898 6.899381 7.103492 6.838564 26 C 7.148055 7.703136 8.065591 8.383388 8.141246 27 C 8.356034 8.808041 9.037429 9.355229 9.204714 28 C 8.637476 8.994176 8.997848 9.221472 9.152983 29 C 7.788303 8.122590 7.979046 8.084377 8.025633 30 C 6.477096 6.911281 6.863617 6.943093 6.785698 31 C 10.003701 10.288644 10.209062 10.436921 10.436781 32 H 5.549851 6.165103 6.837457 6.435449 5.622512 33 H 5.552784 6.155643 6.029506 4.912387 3.901273 34 H 1.082984 2.110059 3.400789 3.840446 3.432865 35 H 3.303887 2.190823 1.088550 2.162303 3.331273 36 H 3.477957 4.390084 4.380172 3.704260 2.727367 37 H 5.537904 6.339850 7.173461 7.582878 7.140245 38 H 7.195779 7.822109 8.368171 8.753414 8.450747 39 H 9.216310 9.667228 9.968768 10.346784 10.198942 40 H 8.287926 8.536688 8.212651 8.232567 8.247282 41 H 5.932962 6.345852 6.148267 6.087785 5.927023 42 H 4.315274 5.254616 5.273152 4.257589 2.956520 43 H 4.670780 5.865176 6.283222 5.523015 4.196418 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889514 2.424046 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865753 3.587729 2.539725 1.475189 0.000000 26 C 6.100121 4.722893 3.020648 2.507200 1.401372 27 C 7.285094 5.974887 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207417 4.267474 2.792396 29 C 6.488816 5.518154 4.955107 3.765077 2.422233 30 C 5.126968 4.131833 3.774136 2.485891 1.400732 31 C 8.831633 7.726843 6.621235 5.705456 4.230391 32 H 6.299061 7.326567 9.052291 9.464428 10.893412 33 H 5.004837 6.456643 8.791238 8.601183 9.775378 34 H 2.959503 3.056477 4.259510 4.668545 6.013035 35 H 4.878529 5.282675 6.697689 6.296985 7.005562 36 H 1.085497 2.132423 4.487384 3.914018 4.948117 37 H 4.931589 3.482930 1.080120 2.212841 2.945400 38 H 6.296685 4.842540 2.719404 2.734983 2.162687 39 H 8.230263 6.869665 5.065783 4.654205 3.406304 40 H 6.950396 6.155809 5.898611 4.635087 3.406622 41 H 4.470046 3.733613 4.042136 2.677024 2.147235 42 H 2.751392 4.143566 6.477293 6.201110 7.347438 43 H 3.086801 4.116138 6.092356 6.138963 7.417155 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428050 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455561 1.437995 2.455527 3.722664 32 H 11.916717 13.236431 13.617318 12.743332 11.368021 33 H 11.057340 12.179735 12.161522 11.017328 9.768091 34 H 6.935160 8.214457 8.668307 7.962377 6.634519 35 H 8.116799 8.972488 8.855081 7.858139 6.869916 36 H 6.270267 7.334726 7.315606 6.227781 4.936417 37 H 2.909419 4.244467 5.283007 5.313746 4.315812 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156797 3.408778 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394410 3.874164 3.393574 2.147391 1.083391 42 H 8.611597 9.726751 9.747643 8.659266 7.390387 43 H 8.515348 9.731489 9.979272 9.069501 7.753398 31 32 33 34 35 31 C 0.000000 32 H 15.030013 0.000000 33 H 13.451979 4.168720 0.000000 34 H 10.064574 5.530150 6.128848 0.000000 35 H 9.980083 7.868290 7.020456 4.186040 0.000000 36 H 8.634876 6.864903 4.859369 3.970494 5.126485 37 H 6.625232 9.746614 9.768495 4.953103 7.493752 38 H 4.586467 11.771437 11.271254 6.822071 8.480791 39 H 2.674091 14.050129 13.159972 8.994004 9.884967 40 H 2.674128 13.217749 11.199108 8.582327 8.028608 41 H 4.600056 10.739615 8.883719 6.241484 6.196361 42 H 11.056288 5.194191 2.568070 4.799453 6.245787 43 H 11.341606 4.809056 3.515626 4.756485 7.298730 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622018 2.243468 0.000000 39 H 8.335058 4.695111 2.459674 0.000000 40 H 6.548297 6.336508 4.959113 4.301788 0.000000 41 H 4.130419 4.790742 4.296397 4.958221 2.482533 42 H 2.486074 7.483298 8.843437 10.695996 8.924243 43 H 3.240734 6.969149 8.548225 10.602487 9.506707 41 42 43 41 H 0.000000 42 H 6.570531 0.000000 43 H 7.122639 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276237 0.0637684 0.0618817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2491226902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= -0.000037 0.000034 -0.000021 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1169 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1793 1302. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000057 -0.000000075 -0.000001271 2 9 0.000000116 0.000001527 0.000000095 3 9 0.000000185 0.000001429 0.000000895 4 8 -0.000000053 0.000001178 -0.000000557 5 1 0.000000049 0.000001267 -0.000001299 6 7 0.000000228 0.000002475 0.000000454 7 7 -0.000000265 0.000001950 -0.000000770 8 7 0.000000401 0.000001677 -0.000000006 9 7 0.000000027 -0.000000834 -0.000000042 10 7 -0.000000120 -0.000003948 0.000000651 11 6 0.000000151 0.000002502 -0.000000620 12 6 0.000000234 0.000002246 -0.000000018 13 6 -0.000000104 0.000001095 -0.000000218 14 6 -0.000000095 0.000000583 0.000000113 15 6 0.000000033 0.000000957 0.000000038 16 6 0.000000241 0.000001102 0.000000010 17 6 -0.000000096 0.000001280 0.000000338 18 6 0.000000162 0.000001062 0.000000852 19 6 0.000000392 0.000001469 0.000001335 20 6 0.000000071 0.000001040 0.000000901 21 6 0.000000015 0.000000143 -0.000000045 22 6 -0.000000112 -0.000000224 -0.000000257 23 6 -0.000000113 -0.000000688 -0.000000973 24 6 -0.000000087 -0.000001096 -0.000000335 25 6 -0.000000122 -0.000001688 -0.000000126 26 6 -0.000000080 -0.000001987 -0.000000544 27 6 -0.000000113 -0.000002505 -0.000000398 28 6 -0.000000181 -0.000002846 0.000000377 29 6 -0.000000101 -0.000002599 0.000000695 30 6 -0.000000155 -0.000001855 0.000000458 31 6 -0.000000233 -0.000003258 0.000000701 32 1 0.000000114 0.000002911 -0.000000864 33 1 0.000000186 0.000001902 0.000000655 34 1 0.000000009 0.000001023 -0.000000542 35 1 0.000000094 0.000001280 0.000001165 36 1 -0.000000013 0.000000084 0.000000454 37 1 -0.000000210 -0.000001088 -0.000001379 38 1 -0.000000251 -0.000002044 -0.000001083 39 1 -0.000000288 -0.000002972 -0.000000581 40 1 -0.000000041 -0.000002494 0.000001223 41 1 0.000000013 -0.000001527 0.000000695 42 1 0.000000085 0.000000834 0.000000379 43 1 0.000000084 0.000000713 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003948 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 0.000000390 RMS 0.000000095 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 223 245 DE= 2.59D-11 DEPred=-2.79D-11 R=-9.28D-01 Trust test=-9.28D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00759 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04001 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32838 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39323 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47409 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51798 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56242 0.57503 0.59920 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.09357669D-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: 0.41235 0.58765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 0.00000 0.00000 0.00000 3.23919 R3 2.53548 -0.00000 -0.00000 -0.00000 -0.00000 2.53548 R4 2.54994 0.00000 -0.00000 0.00000 0.00000 2.54994 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 -0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 -0.00000 -0.00000 -0.00000 2.49847 R9 2.55188 0.00000 0.00000 0.00000 0.00000 2.55188 R10 2.49607 -0.00000 0.00000 -0.00000 0.00000 2.49607 R11 2.53419 0.00000 0.00000 0.00000 0.00000 2.53419 R12 2.74935 -0.00000 0.00000 -0.00000 -0.00000 2.74935 R13 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0.00000 -0.00000 0.01363 D91 0.00568 0.00000 -0.00000 0.00000 -0.00000 0.00568 D92 -3.12918 -0.00000 -0.00001 -0.00000 -0.00001 -3.12919 D93 3.13595 0.00000 0.00000 -0.00000 0.00000 3.13595 D94 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D95 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00444 D96 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D97 -0.00290 -0.00000 0.00000 -0.00000 0.00000 -0.00290 D98 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D99 3.13206 -0.00000 0.00000 0.00000 0.00000 3.13206 D100 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D101 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D103 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D104 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D105 0.00238 0.00000 -0.00000 0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D107 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D109 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.317664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636928 5.304875 7.292635 2 9 0 -1.112321 7.928947 3.839665 3 9 0 3.889905 9.619468 3.879528 4 8 0 3.111914 5.625450 4.902893 5 1 0 3.255987 5.387748 3.965288 6 7 0 5.261617 7.451524 0.951899 7 7 0 4.353233 6.048873 2.459965 8 7 0 4.952811 7.085674 3.083757 9 7 0 2.052659 7.543055 8.479018 10 7 0 -0.385758 9.409327 15.449986 11 6 0 4.561660 6.314309 1.182946 12 6 0 5.485880 7.911106 2.171133 13 6 0 4.938241 7.172779 4.535968 14 6 0 3.537422 6.927703 5.062585 15 6 0 2.418974 8.006990 4.925742 16 6 0 1.062365 7.512973 4.591970 17 6 0 0.117061 8.365576 4.153014 18 6 0 0.347524 9.796704 4.257223 19 6 0 1.635698 10.182262 4.203058 20 6 0 2.660503 9.346054 4.363901 21 6 0 3.072443 7.578955 6.295720 22 6 0 2.291781 6.919464 7.363198 23 6 0 1.000792 5.525850 8.868913 24 6 0 1.320372 6.766153 9.350003 25 6 0 0.952480 7.318224 10.667598 26 6 0 0.308932 6.531148 11.632067 27 6 0 -0.038599 7.064141 12.862986 28 6 0 0.260151 8.402508 13.146002 29 6 0 0.906668 9.198291 12.194183 30 6 0 1.248502 8.654633 10.964973 31 6 0 -0.097652 8.960189 14.422246 32 1 0 4.195765 5.665607 0.400354 33 1 0 6.011982 8.816017 2.438613 34 1 0 0.832098 6.462167 4.717020 35 1 0 -0.482286 10.433356 4.558938 36 1 0 3.700086 8.372149 6.689691 37 1 0 0.433136 4.738978 9.343528 38 1 0 0.080454 5.490883 11.427605 39 1 0 -0.536063 6.451634 13.606334 40 1 0 1.135957 10.233583 12.420336 41 1 0 1.748746 9.261430 10.219795 42 1 0 5.324495 8.148077 4.821093 43 1 0 5.582456 6.391163 4.947630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134893 0.000000 3 F 5.944823 5.280314 0.000000 4 O 2.826520 4.927547 4.195799 0.000000 5 H 3.701277 5.055253 4.279797 0.977938 0.000000 6 N 7.612582 7.013858 3.892632 4.854495 4.166802 7 N 5.593438 5.942267 3.870269 2.772735 1.976622 8 N 5.646325 6.169954 2.860618 2.971601 2.557198 9 N 2.567058 5.629352 5.370500 4.193793 5.144619 10 N 9.353083 11.726848 12.336975 11.738509 12.701719 11 C 6.848453 6.469874 4.318204 4.051456 3.210097 12 C 6.916405 6.805923 2.895558 4.280473 3.815593 13 C 4.689024 6.137258 2.741571 2.421638 2.518331 14 C 3.349414 4.911022 2.961329 1.379283 1.911734 15 C 3.676303 3.695362 2.420391 2.480407 2.912642 16 C 3.535450 2.338431 3.597204 2.803581 3.117898 17 C 4.640594 1.341720 3.985146 4.127924 4.330768 18 C 5.572505 2.407077 3.566865 5.045603 5.289922 19 C 5.773594 3.572267 2.345816 4.840818 5.066481 20 C 5.094734 4.064138 1.349371 3.786447 4.022646 21 C 2.868098 4.864869 3.266484 2.399522 3.204058 22 C 1.743763 5.002225 4.688281 2.898308 3.849887 23 C 1.714104 5.960995 7.070973 4.494004 5.399122 24 C 2.543286 6.134649 6.683563 4.928246 5.885725 25 C 3.989037 7.159403 7.746101 6.384391 7.345327 26 C 4.700850 8.043341 9.080911 7.345664 8.292888 27 C 6.077106 9.128039 10.132392 8.680936 9.635020 28 C 6.764078 9.418909 10.026148 9.153876 10.116784 29 C 6.302153 8.688240 8.843675 8.413751 9.367723 30 C 4.985762 7.541228 7.623086 7.028305 7.981110 31 C 8.197648 10.681012 11.290888 10.584889 11.548038 32 H 7.360795 6.717690 5.275530 4.631329 3.697181 33 H 7.418271 7.314748 2.687933 4.966165 4.656101 34 H 2.936132 2.588815 4.474386 2.435613 2.755851 35 H 6.185910 2.680739 4.498895 6.012699 6.307556 36 H 3.745442 5.610556 3.080399 3.329106 4.065248 37 H 2.444487 6.546515 8.100848 5.261266 6.108589 38 H 4.422125 8.058765 9.409070 7.195813 8.110537 39 H 6.774935 9.894562 11.146081 9.473130 10.414473 40 H 7.129969 9.164825 8.994820 9.036108 9.973188 41 H 4.922916 7.118095 6.701623 6.583922 7.509730 42 H 5.271667 6.514892 2.260439 3.356464 3.553948 43 H 4.716595 6.957902 3.798358 2.586869 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183111 6.614697 6.142387 0.000000 10 N 15.681848 14.229945 13.668332 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414425 12 C 1.322135 2.198687 1.341038 7.191098 14.596189 13 C 3.609407 2.432116 1.454894 4.900136 12.347587 14 C 4.488315 2.865576 2.438041 3.775605 11.377517 15 C 4.917376 3.695353 3.265282 3.602109 10.981474 16 C 5.557662 4.185552 4.194384 4.011324 11.117091 17 C 6.127730 5.116511 5.115265 4.810134 11.356224 18 C 6.369720 5.772528 5.471323 5.080351 11.223444 19 C 5.583390 5.244833 4.673856 5.042132 11.453257 20 C 4.690074 4.166739 3.464501 4.533704 11.497173 21 C 5.776256 4.323724 3.754439 2.409988 9.955401 22 C 7.085743 5.389731 5.042055 1.300423 8.874952 23 C 9.194670 7.251692 7.177712 2.308151 7.766237 24 C 9.302220 7.562101 7.250004 1.377838 6.863457 25 C 10.629263 8.974498 8.577375 2.459842 5.388398 26 C 11.808563 10.035757 9.744061 3.742493 4.831460 27 C 13.042866 11.337628 10.979434 4.880768 3.508986 28 C 13.214203 11.682650 11.180514 5.072719 2.596002 29 C 12.182188 10.795955 10.189911 4.225583 3.509296 30 C 10.854225 9.421491 8.848565 2.839409 4.832775 31 C 14.575598 13.091306 12.553179 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170875 33 H 2.152953 3.226296 2.128883 7.333701 14.511338 34 H 5.897084 4.202797 4.476225 4.100088 11.196673 35 H 7.409080 6.856502 6.551596 5.490611 10.939510 36 H 6.017324 4.869784 4.028288 2.569650 9.721760 37 H 10.054431 8.029099 8.069646 3.351580 7.731208 38 H 11.850273 9.949199 9.793009 4.098191 5.634812 39 H 13.955199 12.178217 11.885048 5.846542 3.488493 40 H 12.501439 11.272607 10.566429 4.859349 3.489096 41 H 10.075213 8.793114 8.119298 2.464849 5.650918 42 H 3.931895 3.305289 2.070069 4.944834 12.131410 43 H 4.146464 2.795823 2.086341 5.124161 12.451039 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622715 1.516470 0.000000 15 C 4.633011 4.123467 2.682264 1.560292 0.000000 16 C 5.030239 5.058305 3.891180 2.586489 1.481837 17 C 5.725684 5.740959 4.981284 3.820166 2.454485 18 C 6.271937 5.857470 5.295032 4.365229 2.817960 19 C 5.713439 4.910272 4.480469 3.866199 2.422313 20 C 4.787938 3.853578 3.152907 2.665628 1.472106 21 C 5.473349 4.790325 2.596710 1.470019 1.577046 22 C 6.611662 6.176015 3.880869 2.616201 2.672093 23 C 8.507382 8.406291 6.081965 4.784122 4.869897 24 C 8.798349 8.378458 6.035665 4.829427 4.724478 25 C 10.197678 9.648479 7.314665 6.184706 5.966063 26 C 11.283477 10.872642 8.496871 7.330654 7.183674 27 C 12.575690 12.064533 9.701545 8.582121 8.362325 28 C 12.883255 12.165421 9.875699 8.846309 8.508209 29 C 11.955068 11.094483 8.888449 7.933229 7.519076 30 C 10.589721 9.789782 7.559244 6.561983 6.185609 31 C 14.282469 13.504302 11.238040 10.244413 9.870439 32 H 1.080344 3.137247 4.463871 4.874700 5.396128 33 H 3.152567 1.080367 2.872638 4.071168 4.444103 34 H 5.140153 5.498969 4.171111 2.766753 2.224459 35 H 7.335207 6.905242 6.325662 5.357361 3.799883 36 H 5.941487 4.880471 2.758630 2.181824 2.210454 37 H 9.280166 9.329302 7.023674 5.723075 5.842969 38 H 11.212148 10.989012 8.597763 7.384345 7.353481 39 H 13.429304 13.006063 10.618832 9.477107 9.300755 40 H 12.384470 11.373738 9.273033 8.416197 7.922928 41 H 9.912752 8.976108 6.844066 5.936536 5.481772 42 H 4.144966 2.665425 1.087058 2.177444 2.910826 43 H 3.901381 3.166778 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734200 4.061904 3.636024 2.650332 22 C 3.089242 4.138349 4.658940 4.589420 3.875574 23 C 4.716428 5.575369 6.319386 6.622347 6.135450 24 C 4.823192 5.569095 6.005588 6.185489 5.771747 25 C 6.079741 6.650915 6.899401 7.103504 6.838569 26 C 7.148049 7.703128 8.065586 8.383383 8.141242 27 C 8.356033 8.808041 9.037431 9.355229 9.204713 28 C 8.637492 8.994203 8.997878 9.221491 9.152992 29 C 7.788335 8.122641 7.979102 8.084414 8.025652 30 C 6.477129 6.911331 6.863672 6.943130 6.785718 31 C 10.003719 10.288673 10.209095 10.436942 10.436791 32 H 5.549829 6.165072 6.837424 6.435423 5.622493 33 H 5.552799 6.155661 6.029525 4.912408 3.901293 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390085 4.380175 3.704261 2.727366 37 H 5.537895 6.339840 7.173453 7.582871 7.140239 38 H 7.195755 7.822076 8.368142 8.753393 8.450734 39 H 9.216299 9.667213 9.968756 10.346774 10.198935 40 H 8.287970 8.536757 8.212729 8.232620 8.247309 41 H 5.933012 6.345927 6.148350 6.087843 5.927054 42 H 4.315275 5.254617 5.273154 4.257592 2.956523 43 H 4.670778 5.865174 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100123 4.722894 3.020648 2.507200 1.401372 27 C 7.285095 5.974887 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518152 4.955108 3.765077 2.422233 30 C 5.126965 4.131831 3.774138 2.485891 1.400732 31 C 8.831633 7.726843 6.621236 5.705456 4.230391 32 H 6.299055 7.326561 9.052286 9.464423 10.893408 33 H 5.004846 6.456651 8.791245 8.601190 9.775384 34 H 2.959503 3.056478 4.259503 4.668550 6.013044 35 H 4.878536 5.282685 6.697688 6.297005 7.005593 36 H 1.085497 2.132422 4.487384 3.914016 4.948114 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296689 4.842542 2.719402 2.734984 2.162687 39 H 8.230265 6.869667 5.065783 4.654205 3.406304 40 H 6.950393 6.155807 5.898612 4.635087 3.406622 41 H 4.470041 3.733610 4.042138 2.677023 2.147235 42 H 2.751392 4.143566 6.477294 6.201108 7.347434 43 H 3.086804 4.116140 6.092362 6.138963 7.417152 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916711 13.236425 13.617313 12.743328 11.368017 33 H 11.057351 12.179744 12.161527 11.017328 9.768091 34 H 6.935152 8.214454 8.668321 7.962405 6.634547 35 H 8.116798 8.972497 8.855124 7.858215 6.869990 36 H 6.270270 7.334727 7.315601 6.227770 4.936405 37 H 2.909418 4.244467 5.283009 5.313750 4.315816 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611603 9.726754 9.747637 8.659249 7.390371 43 H 8.515360 9.731497 9.979266 9.069481 7.753378 31 32 33 34 35 31 C 0.000000 32 H 15.030008 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064589 5.530133 6.128862 0.000000 35 H 9.980130 7.868254 7.020476 4.186041 0.000000 36 H 8.634871 6.864898 4.859378 3.970494 5.126492 37 H 6.625235 9.746609 9.768502 4.953093 7.493748 38 H 4.586467 11.771430 11.271270 6.822046 8.480761 39 H 2.674091 14.050123 13.159985 8.993992 9.884957 40 H 2.674128 13.217746 11.199104 8.582366 8.028712 41 H 4.600056 10.739612 8.883714 6.241527 6.196469 42 H 11.056280 5.194191 2.568072 4.799454 6.245792 43 H 11.341599 4.809060 3.515618 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622028 2.243462 0.000000 39 H 8.335063 4.695110 2.459674 0.000000 40 H 6.548281 6.336513 4.959113 4.301787 0.000000 41 H 4.130397 4.790747 4.296397 4.958220 2.482533 42 H 2.486076 7.483300 8.843452 10.696005 8.924219 43 H 3.240741 6.969156 8.548252 10.602504 9.506676 41 42 43 41 H 0.000000 42 H 6.570504 0.000000 43 H 7.122604 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276237 0.0637683 0.0618818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2493218970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62017.chk" B after Tr= 0.000029 -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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3316 3236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3278 2681. Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1754.22320836 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 -0.000000085 -0.000000114 -0.000001063 2 9 0.000000084 0.000001528 0.000000034 3 9 0.000000013 0.000001288 0.000001041 4 8 0.000000012 0.000000878 -0.000000842 5 1 -0.000000001 0.000001324 -0.000000984 6 7 0.000000191 0.000002578 0.000000059 7 7 0.000000001 0.000001966 -0.000000692 8 7 0.000000083 0.000001708 -0.000000057 9 7 -0.000000021 -0.000000719 -0.000000145 10 7 -0.000000162 -0.000003845 0.000000773 11 6 0.000000150 0.000002569 -0.000000539 12 6 0.000000176 0.000002049 0.000000152 13 6 0.000000029 0.000000982 -0.000000074 14 6 0.000000003 0.000000764 -0.000000258 15 6 0.000000090 0.000001030 0.000000175 16 6 0.000000076 0.000001142 -0.000000068 17 6 0.000000086 0.000001299 0.000000334 18 6 0.000000159 0.000001330 0.000000906 19 6 0.000000245 0.000001174 0.000001195 20 6 0.000000272 0.000001227 0.000000808 21 6 0.000000024 0.000000255 0.000000033 22 6 -0.000000035 -0.000000185 -0.000000312 23 6 -0.000000143 -0.000000870 -0.000000996 24 6 -0.000000139 -0.000001133 -0.000000345 25 6 -0.000000134 -0.000001660 -0.000000183 26 6 -0.000000203 -0.000002110 -0.000000511 27 6 -0.000000186 -0.000002642 -0.000000297 28 6 -0.000000140 -0.000002815 0.000000318 29 6 -0.000000100 -0.000002415 0.000000681 30 6 -0.000000080 -0.000001810 0.000000488 31 6 -0.000000186 -0.000003385 0.000000569 32 1 0.000000127 0.000002927 -0.000000818 33 1 0.000000184 0.000001916 0.000000684 34 1 0.000000011 0.000001041 -0.000000567 35 1 0.000000154 0.000001203 0.000001255 36 1 0.000000037 0.000000003 0.000000405 37 1 -0.000000181 -0.000001069 -0.000001345 38 1 -0.000000193 -0.000002020 -0.000001029 39 1 -0.000000215 -0.000002990 -0.000000601 40 1 -0.000000067 -0.000002502 0.000001187 41 1 -0.000000038 -0.000001511 0.000000741 42 1 0.000000073 0.000000846 0.000000353 43 1 0.000000028 0.000000770 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000036 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 223 246 DE= -2.41D-11 DEPred=-3.32D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00115 0.00246 0.00341 0.00501 0.00760 Eigenvalues --- 0.00968 0.01329 0.01547 0.01609 0.01772 Eigenvalues --- 0.01825 0.01929 0.01952 0.02026 0.02059 Eigenvalues --- 0.02094 0.02132 0.02149 0.02161 0.02175 Eigenvalues --- 0.02195 0.02206 0.02239 0.02285 0.02362 Eigenvalues --- 0.02534 0.02551 0.02644 0.02772 0.02807 Eigenvalues --- 0.03147 0.03536 0.04002 0.05302 0.05657 Eigenvalues --- 0.05908 0.05947 0.06691 0.06867 0.07594 Eigenvalues --- 0.07951 0.08537 0.09199 0.10604 0.12405 Eigenvalues --- 0.13186 0.13808 0.14543 0.14651 0.15727 Eigenvalues --- 0.15966 0.15974 0.15997 0.16048 0.16088 Eigenvalues --- 0.16128 0.17411 0.18566 0.20296 0.20770 Eigenvalues --- 0.21967 0.22282 0.22636 0.23090 0.23498 Eigenvalues --- 0.24010 0.24281 0.24597 0.24869 0.24989 Eigenvalues --- 0.25950 0.26763 0.27141 0.27531 0.29000 Eigenvalues --- 0.30048 0.30879 0.31312 0.32068 0.32839 Eigenvalues --- 0.33146 0.34400 0.34535 0.34590 0.34972 Eigenvalues --- 0.35039 0.35297 0.35404 0.35435 0.35460 Eigenvalues --- 0.35490 0.35659 0.35720 0.35879 0.35953 Eigenvalues --- 0.36207 0.37298 0.39323 0.40577 0.42314 Eigenvalues --- 0.42535 0.44847 0.45410 0.45879 0.45981 Eigenvalues --- 0.47408 0.47800 0.48038 0.50124 0.50385 Eigenvalues --- 0.51485 0.51799 0.51965 0.52782 0.54166 Eigenvalues --- 0.55279 0.56242 0.57503 0.59920 0.62116 Eigenvalues --- 0.64888 0.69263 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.71681316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66469 0.33531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.23919 0.00000 -0.00000 0.00000 0.00000 3.23919 R3 2.53548 0.00000 0.00000 -0.00000 0.00000 2.53548 R4 2.54994 -0.00000 -0.00000 -0.00000 -0.00000 2.54994 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R7 2.56097 -0.00000 0.00000 -0.00000 -0.00000 2.56097 R8 2.49847 -0.00000 0.00000 -0.00000 0.00000 2.49847 R9 2.55188 0.00000 -0.00000 -0.00000 -0.00000 2.55188 R10 2.49607 0.00000 -0.00000 0.00000 0.00000 2.49607 R11 2.53419 0.00000 -0.00000 -0.00000 -0.00000 2.53419 R12 2.74935 0.00000 0.00000 0.00000 0.00000 2.74935 R13 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0.00000 0.01363 D91 0.00568 -0.00000 0.00000 -0.00000 0.00000 0.00568 D92 -3.12919 0.00000 0.00000 0.00000 0.00000 -3.12918 D93 3.13595 0.00000 -0.00000 0.00000 0.00000 3.13595 D94 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D95 -0.00444 0.00000 -0.00000 0.00000 -0.00000 -0.00444 D96 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D97 -0.00290 0.00000 -0.00000 -0.00000 -0.00000 -0.00290 D98 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D99 3.13206 -0.00000 -0.00000 -0.00000 -0.00000 3.13206 D100 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D101 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D102 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D103 3.13720 -0.00000 -0.00000 -0.00000 -0.00000 3.13720 D104 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D105 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D106 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D107 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D108 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D109 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D112 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.557428D-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) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7141 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3417 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3494 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3793 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3552 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3221 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.341 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4549 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3004 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3778 -DE/DX = 0.0 ! ! R15 R(10,31) 1.158 -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) 1.5165 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5603 -DE/DX = 0.0 ! ! R22 R(14,21) 1.47 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4818 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4721 -DE/DX = 0.0 ! ! R25 R(15,21) 1.577 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3466 -DE/DX = 0.0 ! ! R27 R(16,34) 1.083 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4533 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3457 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3324 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4778 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0855 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3682 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4752 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4014 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4007 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R41 R(27,28) 1.4002 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.399 -DE/DX = 0.0 ! ! R44 R(28,31) 1.438 -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) 89.014 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1602 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8313 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8412 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5549 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1723 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.2714 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.6999 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5169 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7314 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7517 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2543 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0181 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.727 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2551 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1776 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0941 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4658 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3373 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4675 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.4126 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9481 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.6972 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.326 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.79 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4483 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0295 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.561 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9815 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6937 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3331 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4802 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1811 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8852 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8492 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2624 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.5337 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3545 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9804 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.475 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.086 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.0226 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.3897 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1228 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4418 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9875 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.8883 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.6769 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1843 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6169 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1949 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7036 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3449 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.9514 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3946 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0868 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5175 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.2681 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6018 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1301 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.6984 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3797 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9207 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.5844 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4572 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9581 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.3169 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8011 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.8819 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9315 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4684 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6693 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0733 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2574 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0025 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0008 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5008 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7856 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5416 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3388 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.4038 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.3161 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.1949 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.3895 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5943 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3208 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.3916 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0718 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5544 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2913 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6928 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1674 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5597 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7439 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.0168 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.5123 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -170.8714 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 70.1251 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 132.0261 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.667 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.3365 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3097 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.637 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1257 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7759 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1396 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.1454 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -148.8582 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -170.0345 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.6805 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.0323 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.5771 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 167.1379 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.4251 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3108 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.6993 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4552 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9334 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2437 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9124 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.3068 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3619 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.553 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.3044 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.2153 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.6421 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.5945 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.5481 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.7677 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.8097 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.1373 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.9047 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.6786 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.2794 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.766 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.5538 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.0523 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7355 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5791 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -12.0091 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.2844 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.1274 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3024 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.2426 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.0486 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.4064 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.542 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.0448 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.2434 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.4735 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.6673 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.5779 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 68.9236 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.8313 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.5998 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.6453 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.5001 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8802 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.3671 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.2526 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -174.481 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 5.589 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 5.9153 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -174.0146 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.6048 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.7808 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.3255 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.2889 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6768 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2531 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.2546 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.8154 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.1664 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9808 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.4536 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.3608 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0669 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9614 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.7485 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.146 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1366 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9342 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.969 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0398 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0263 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9554 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9026 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636928 5.304875 7.292635 2 9 0 -1.112321 7.928947 3.839665 3 9 0 3.889905 9.619468 3.879528 4 8 0 3.111914 5.625450 4.902893 5 1 0 3.255987 5.387748 3.965288 6 7 0 5.261617 7.451524 0.951899 7 7 0 4.353233 6.048873 2.459965 8 7 0 4.952811 7.085674 3.083757 9 7 0 2.052659 7.543055 8.479018 10 7 0 -0.385758 9.409327 15.449986 11 6 0 4.561660 6.314309 1.182946 12 6 0 5.485880 7.911106 2.171133 13 6 0 4.938241 7.172779 4.535968 14 6 0 3.537422 6.927703 5.062585 15 6 0 2.418974 8.006990 4.925742 16 6 0 1.062365 7.512973 4.591970 17 6 0 0.117061 8.365576 4.153014 18 6 0 0.347524 9.796704 4.257223 19 6 0 1.635698 10.182262 4.203058 20 6 0 2.660503 9.346054 4.363901 21 6 0 3.072443 7.578955 6.295720 22 6 0 2.291781 6.919464 7.363198 23 6 0 1.000792 5.525850 8.868913 24 6 0 1.320372 6.766153 9.350003 25 6 0 0.952480 7.318224 10.667598 26 6 0 0.308932 6.531148 11.632067 27 6 0 -0.038599 7.064141 12.862986 28 6 0 0.260151 8.402508 13.146002 29 6 0 0.906668 9.198291 12.194183 30 6 0 1.248502 8.654633 10.964973 31 6 0 -0.097652 8.960189 14.422246 32 1 0 4.195765 5.665607 0.400354 33 1 0 6.011982 8.816017 2.438613 34 1 0 0.832098 6.462167 4.717020 35 1 0 -0.482286 10.433356 4.558938 36 1 0 3.700086 8.372149 6.689691 37 1 0 0.433136 4.738978 9.343528 38 1 0 0.080454 5.490883 11.427605 39 1 0 -0.536063 6.451634 13.606334 40 1 0 1.135957 10.233583 12.420336 41 1 0 1.748746 9.261430 10.219795 42 1 0 5.324495 8.148077 4.821093 43 1 0 5.582456 6.391163 4.947630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134893 0.000000 3 F 5.944823 5.280314 0.000000 4 O 2.826520 4.927547 4.195799 0.000000 5 H 3.701277 5.055253 4.279797 0.977938 0.000000 6 N 7.612582 7.013858 3.892632 4.854495 4.166802 7 N 5.593438 5.942267 3.870269 2.772735 1.976622 8 N 5.646325 6.169954 2.860618 2.971601 2.557198 9 N 2.567058 5.629352 5.370500 4.193793 5.144619 10 N 9.353083 11.726848 12.336975 11.738509 12.701719 11 C 6.848453 6.469874 4.318204 4.051456 3.210097 12 C 6.916405 6.805923 2.895558 4.280473 3.815593 13 C 4.689024 6.137258 2.741571 2.421638 2.518331 14 C 3.349414 4.911022 2.961329 1.379283 1.911734 15 C 3.676303 3.695362 2.420391 2.480407 2.912642 16 C 3.535450 2.338431 3.597204 2.803581 3.117898 17 C 4.640594 1.341720 3.985146 4.127924 4.330768 18 C 5.572505 2.407077 3.566865 5.045603 5.289922 19 C 5.773594 3.572267 2.345816 4.840818 5.066481 20 C 5.094734 4.064138 1.349371 3.786447 4.022646 21 C 2.868098 4.864869 3.266484 2.399522 3.204058 22 C 1.743763 5.002225 4.688281 2.898308 3.849887 23 C 1.714104 5.960995 7.070973 4.494004 5.399122 24 C 2.543286 6.134649 6.683563 4.928246 5.885725 25 C 3.989037 7.159403 7.746101 6.384391 7.345327 26 C 4.700850 8.043341 9.080911 7.345664 8.292888 27 C 6.077106 9.128039 10.132392 8.680936 9.635020 28 C 6.764078 9.418909 10.026148 9.153876 10.116784 29 C 6.302153 8.688240 8.843675 8.413751 9.367723 30 C 4.985762 7.541228 7.623086 7.028305 7.981110 31 C 8.197648 10.681012 11.290888 10.584889 11.548038 32 H 7.360795 6.717690 5.275530 4.631329 3.697181 33 H 7.418271 7.314748 2.687933 4.966165 4.656101 34 H 2.936132 2.588815 4.474386 2.435613 2.755851 35 H 6.185910 2.680739 4.498895 6.012699 6.307556 36 H 3.745442 5.610556 3.080399 3.329106 4.065248 37 H 2.444487 6.546515 8.100848 5.261266 6.108589 38 H 4.422125 8.058765 9.409070 7.195813 8.110537 39 H 6.774935 9.894562 11.146081 9.473130 10.414473 40 H 7.129969 9.164825 8.994820 9.036108 9.973188 41 H 4.922916 7.118095 6.701623 6.583922 7.509730 42 H 5.271667 6.514892 2.260439 3.356464 3.553948 43 H 4.716595 6.957902 3.798358 2.586869 2.717406 6 7 8 9 10 6 N 0.000000 7 N 2.250967 0.000000 8 N 2.184954 1.350395 0.000000 9 N 8.183111 6.614697 6.142387 0.000000 10 N 15.681848 14.229945 13.668332 7.617299 0.000000 11 C 1.355205 1.320862 2.088321 7.812655 15.414425 12 C 1.322135 2.198687 1.341038 7.191098 14.596189 13 C 3.609407 2.432116 1.454894 4.900136 12.347587 14 C 4.488315 2.865576 2.438041 3.775605 11.377517 15 C 4.917376 3.695353 3.265282 3.602109 10.981474 16 C 5.557662 4.185552 4.194384 4.011324 11.117091 17 C 6.127730 5.116511 5.115265 4.810134 11.356224 18 C 6.369720 5.772528 5.471323 5.080351 11.223444 19 C 5.583390 5.244833 4.673856 5.042132 11.453257 20 C 4.690074 4.166739 3.464501 4.533704 11.497173 21 C 5.776256 4.323724 3.754439 2.409988 9.955401 22 C 7.085743 5.389731 5.042055 1.300423 8.874952 23 C 9.194670 7.251692 7.177712 2.308151 7.766237 24 C 9.302220 7.562101 7.250004 1.377838 6.863457 25 C 10.629263 8.974498 8.577375 2.459842 5.388398 26 C 11.808563 10.035757 9.744061 3.742493 4.831460 27 C 13.042866 11.337628 10.979434 4.880768 3.508986 28 C 13.214203 11.682650 11.180514 5.072719 2.596002 29 C 12.182188 10.795955 10.189911 4.225583 3.509296 30 C 10.854225 9.421491 8.848565 2.839409 4.832775 31 C 14.575598 13.091306 12.553179 6.477195 1.158007 32 H 2.151683 2.100877 3.128955 8.566360 16.170875 33 H 2.152953 3.226296 2.128883 7.333701 14.511338 34 H 5.897084 4.202797 4.476225 4.100088 11.196673 35 H 7.409080 6.856502 6.551596 5.490611 10.939510 36 H 6.017324 4.869784 4.028288 2.569650 9.721760 37 H 10.054431 8.029099 8.069646 3.351580 7.731208 38 H 11.850273 9.949199 9.793009 4.098191 5.634812 39 H 13.955199 12.178217 11.885048 5.846542 3.488493 40 H 12.501439 11.272607 10.566429 4.859349 3.489096 41 H 10.075213 8.793114 8.119298 2.464849 5.650918 42 H 3.931895 3.305289 2.070069 4.944834 12.131410 43 H 4.146464 2.795823 2.086341 5.124161 12.451039 11 12 13 14 15 11 C 0.000000 12 C 2.092954 0.000000 13 C 3.481601 2.537219 0.000000 14 C 4.059177 3.622715 1.516470 0.000000 15 C 4.633011 4.123467 2.682264 1.560292 0.000000 16 C 5.030239 5.058305 3.891180 2.586489 1.481837 17 C 5.725684 5.740959 4.981284 3.820166 2.454485 18 C 6.271937 5.857470 5.295032 4.365229 2.817960 19 C 5.713439 4.910272 4.480469 3.866199 2.422313 20 C 4.787938 3.853578 3.152907 2.665628 1.472106 21 C 5.473349 4.790325 2.596710 1.470019 1.577046 22 C 6.611662 6.176015 3.880869 2.616201 2.672093 23 C 8.507382 8.406291 6.081965 4.784122 4.869897 24 C 8.798349 8.378458 6.035665 4.829427 4.724478 25 C 10.197678 9.648479 7.314665 6.184706 5.966063 26 C 11.283477 10.872642 8.496871 7.330654 7.183674 27 C 12.575690 12.064533 9.701545 8.582121 8.362325 28 C 12.883255 12.165421 9.875699 8.846309 8.508209 29 C 11.955068 11.094483 8.888449 7.933229 7.519076 30 C 10.589721 9.789782 7.559244 6.561983 6.185609 31 C 14.282469 13.504302 11.238040 10.244413 9.870439 32 H 1.080344 3.137247 4.463871 4.874700 5.396128 33 H 3.152567 1.080367 2.872638 4.071168 4.444103 34 H 5.140153 5.498969 4.171111 2.766753 2.224459 35 H 7.335207 6.905242 6.325662 5.357361 3.799883 36 H 5.941487 4.880471 2.758630 2.181824 2.210454 37 H 9.280166 9.329302 7.023674 5.723075 5.842969 38 H 11.212148 10.989012 8.597763 7.384345 7.353481 39 H 13.429304 13.006063 10.618832 9.477107 9.300755 40 H 12.384470 11.373738 9.273033 8.416197 7.922928 41 H 9.912752 8.976108 6.844066 5.936536 5.481772 42 H 4.144966 2.665425 1.087058 2.177444 2.910826 43 H 3.901381 3.166778 1.093344 2.117369 3.552322 16 17 18 19 20 16 C 0.000000 17 C 1.346557 0.000000 18 C 2.416295 1.453306 0.000000 19 C 2.757728 2.368356 1.345727 0.000000 20 C 2.442590 2.734027 2.358884 1.332418 0.000000 21 C 2.635817 3.734200 4.061904 3.636024 2.650332 22 C 3.089242 4.138349 4.658940 4.589420 3.875574 23 C 4.716428 5.575369 6.319386 6.622347 6.135450 24 C 4.823192 5.569095 6.005588 6.185489 5.771747 25 C 6.079741 6.650915 6.899401 7.103504 6.838569 26 C 7.148049 7.703128 8.065586 8.383383 8.141242 27 C 8.356033 8.808041 9.037431 9.355229 9.204713 28 C 8.637492 8.994203 8.997878 9.221491 9.152992 29 C 7.788335 8.122641 7.979102 8.084414 8.025652 30 C 6.477129 6.911331 6.863672 6.943130 6.785718 31 C 10.003719 10.288673 10.209095 10.436942 10.436791 32 H 5.549829 6.165072 6.837424 6.435423 5.622493 33 H 5.552799 6.155661 6.029525 4.912408 3.901293 34 H 1.082984 2.110059 3.400789 3.840447 3.432866 35 H 3.303888 2.190823 1.088551 2.162303 3.331274 36 H 3.477957 4.390085 4.380175 3.704261 2.727366 37 H 5.537895 6.339840 7.173453 7.582871 7.140239 38 H 7.195755 7.822076 8.368142 8.753393 8.450734 39 H 9.216299 9.667213 9.968756 10.346774 10.198935 40 H 8.287970 8.536757 8.212729 8.232620 8.247309 41 H 5.933012 6.345927 6.148350 6.087843 5.927054 42 H 4.315275 5.254617 5.273154 4.257592 2.956523 43 H 4.670778 5.865174 6.283222 5.523016 4.196419 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889513 2.424045 0.000000 24 C 3.613731 2.216876 1.368185 0.000000 25 C 4.865752 3.587729 2.539725 1.475189 0.000000 26 C 6.100123 4.722894 3.020648 2.507200 1.401372 27 C 7.285095 5.974887 4.404463 3.778445 2.422092 28 C 7.450745 6.306169 5.207418 4.267474 2.792397 29 C 6.488813 5.518152 4.955108 3.765077 2.422233 30 C 5.126965 4.131831 3.774138 2.485891 1.400732 31 C 8.831633 7.726843 6.621236 5.705456 4.230391 32 H 6.299055 7.326561 9.052286 9.464423 10.893408 33 H 5.004846 6.456651 8.791245 8.601190 9.775384 34 H 2.959503 3.056478 4.259503 4.668550 6.013044 35 H 4.878536 5.282685 6.697688 6.297005 7.005593 36 H 1.085497 2.132422 4.487384 3.914016 4.948114 37 H 4.931588 3.482929 1.080120 2.212842 2.945402 38 H 6.296689 4.842542 2.719402 2.734984 2.162687 39 H 8.230265 6.869667 5.065783 4.654205 3.406304 40 H 6.950393 6.155807 5.898612 4.635087 3.406622 41 H 4.470041 3.733610 4.042138 2.677023 2.147235 42 H 2.751392 4.143566 6.477294 6.201108 7.347434 43 H 3.086804 4.116140 6.092362 6.138963 7.417152 26 27 28 29 30 26 C 0.000000 27 C 1.385648 0.000000 28 C 2.407565 1.400206 0.000000 29 C 2.790504 2.428049 1.399004 0.000000 30 C 2.415988 2.790834 2.407757 1.386856 0.000000 31 C 3.721646 2.455560 1.437995 2.455527 3.722664 32 H 11.916711 13.236425 13.617313 12.743328 11.368017 33 H 11.057351 12.179744 12.161527 11.017328 9.768091 34 H 6.935152 8.214454 8.668321 7.962405 6.634547 35 H 8.116798 8.972497 8.855124 7.858215 6.869990 36 H 6.270270 7.334727 7.315601 6.227770 4.936405 37 H 2.909418 4.244467 5.283009 5.313750 4.315816 38 H 1.084508 2.132987 3.385667 3.874938 3.404068 39 H 2.148969 1.084066 2.156796 3.408777 3.874876 40 H 3.874708 3.408942 2.155565 1.084227 2.150309 41 H 3.394409 3.874163 3.393574 2.147391 1.083391 42 H 8.611603 9.726754 9.747637 8.659249 7.390371 43 H 8.515360 9.731497 9.979266 9.069481 7.753378 31 32 33 34 35 31 C 0.000000 32 H 15.030008 0.000000 33 H 13.451984 4.168720 0.000000 34 H 10.064589 5.530133 6.128862 0.000000 35 H 9.980130 7.868254 7.020476 4.186041 0.000000 36 H 8.634871 6.864898 4.859378 3.970494 5.126492 37 H 6.625235 9.746609 9.768502 4.953093 7.493748 38 H 4.586467 11.771430 11.271270 6.822046 8.480761 39 H 2.674091 14.050123 13.159985 8.993992 9.884957 40 H 2.674128 13.217746 11.199104 8.582366 8.028712 41 H 4.600056 10.739612 8.883714 6.241527 6.196469 42 H 11.056280 5.194191 2.568072 4.799454 6.245792 43 H 11.341599 4.809060 3.515618 4.756483 7.298732 36 37 38 39 40 36 H 0.000000 37 H 5.560193 0.000000 38 H 6.622028 2.243462 0.000000 39 H 8.335063 4.695110 2.459674 0.000000 40 H 6.548281 6.336513 4.959113 4.301787 0.000000 41 H 4.130397 4.790747 4.296397 4.958220 2.482533 42 H 2.486076 7.483300 8.843452 10.696005 8.924219 43 H 3.240741 6.969156 8.548252 10.602504 9.506676 41 42 43 41 H 0.000000 42 H 6.570504 0.000000 43 H 7.122604 1.780254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276237 0.0637683 0.0618818 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97219 -25.28329 -25.27261 -19.67297 -14.86796 Alpha occ. eigenvalues -- -14.80801 -14.77805 -14.77392 -14.76566 -10.66247 Alpha occ. eigenvalues -- -10.66008 -10.64827 -10.63925 -10.62939 -10.62019 Alpha occ. eigenvalues -- -10.61134 -10.61058 -10.60740 -10.60126 -10.60121 Alpha occ. eigenvalues -- -10.60044 -10.59169 -10.58930 -10.58599 -10.57908 Alpha occ. eigenvalues -- -10.57826 -10.57742 -10.57132 -10.56724 -10.54505 Alpha occ. eigenvalues -- -8.31758 -6.23725 -6.23496 -6.23313 -1.37980 Alpha occ. eigenvalues -- -1.37197 -1.21889 -1.19244 -1.09392 -1.02876 Alpha occ. eigenvalues -- -1.02492 -1.01304 -0.98548 -0.96450 -0.95095 Alpha occ. eigenvalues -- -0.90834 -0.90529 -0.86474 -0.86152 -0.85417 Alpha occ. eigenvalues -- -0.84565 -0.81344 -0.74912 -0.73347 -0.72816 Alpha occ. eigenvalues -- -0.71569 -0.70906 -0.70691 -0.69455 -0.66314 Alpha occ. eigenvalues -- -0.65036 -0.64034 -0.63932 -0.63541 -0.61730 Alpha occ. eigenvalues -- -0.61410 -0.59754 -0.59432 -0.57644 -0.56900 Alpha occ. eigenvalues -- -0.56743 -0.56307 -0.54949 -0.53884 -0.53579 Alpha occ. eigenvalues -- -0.53121 -0.52175 -0.51356 -0.50855 -0.50778 Alpha occ. eigenvalues -- -0.50432 -0.49158 -0.49093 -0.47878 -0.47793 Alpha occ. eigenvalues -- -0.47204 -0.46386 -0.45407 -0.44751 -0.44532 Alpha occ. eigenvalues -- -0.44027 -0.43137 -0.42220 -0.42090 -0.40276 Alpha occ. eigenvalues -- -0.40122 -0.39202 -0.36729 -0.36371 -0.35776 Alpha occ. eigenvalues -- -0.35594 -0.34706 -0.33984 -0.33256 -0.32622 Alpha occ. eigenvalues -- -0.30822 -0.28511 -0.26786 Alpha virt. eigenvalues -- -0.06690 -0.03396 0.00142 0.01913 0.03709 Alpha virt. eigenvalues -- 0.04794 0.06521 0.07787 0.07824 0.08698 Alpha virt. eigenvalues -- 0.09719 0.11422 0.12881 0.14215 0.14938 Alpha virt. eigenvalues -- 0.15237 0.15868 0.16696 0.17487 0.17944 Alpha virt. eigenvalues -- 0.18341 0.19154 0.19446 0.20359 0.20674 Alpha virt. eigenvalues -- 0.20753 0.21730 0.22472 0.23062 0.23457 Alpha virt. eigenvalues -- 0.24095 0.24440 0.24936 0.25637 0.27230 Alpha virt. eigenvalues -- 0.28015 0.28602 0.29206 0.29415 0.29759 Alpha virt. eigenvalues -- 0.31264 0.32071 0.33411 0.34288 0.34418 Alpha virt. eigenvalues -- 0.36231 0.36739 0.37047 0.38914 0.39615 Alpha virt. eigenvalues -- 0.40091 0.40886 0.42189 0.43503 0.44234 Alpha virt. eigenvalues -- 0.44917 0.47044 0.47702 0.49789 0.51071 Alpha virt. eigenvalues -- 0.51650 0.52747 0.53908 0.54103 0.54260 Alpha virt. eigenvalues -- 0.55226 0.55862 0.56148 0.56750 0.57335 Alpha virt. eigenvalues -- 0.58030 0.58111 0.58591 0.59170 0.59380 Alpha virt. eigenvalues -- 0.60098 0.60405 0.60736 0.61549 0.61979 Alpha virt. eigenvalues -- 0.62481 0.62772 0.63239 0.63755 0.63973 Alpha virt. eigenvalues -- 0.64690 0.64802 0.65017 0.66471 0.66777 Alpha virt. eigenvalues -- 0.67628 0.68061 0.69474 0.69705 0.69856 Alpha virt. eigenvalues -- 0.70105 0.70579 0.71156 0.71752 0.72478 Alpha virt. eigenvalues -- 0.72871 0.73750 0.74769 0.75234 0.75599 Alpha virt. eigenvalues -- 0.77055 0.77366 0.78510 0.78887 0.80340 Alpha virt. eigenvalues -- 0.80902 0.81184 0.82155 0.82596 0.82957 Alpha virt. eigenvalues -- 0.83457 0.84025 0.84380 0.84680 0.86589 Alpha virt. eigenvalues -- 0.87115 0.87366 0.87584 0.88200 0.88894 Alpha virt. eigenvalues -- 0.89153 0.89348 0.89968 0.90481 0.90783 Alpha virt. eigenvalues -- 0.91162 0.91542 0.92065 0.92929 0.93492 Alpha virt. eigenvalues -- 0.94209 0.95431 0.95586 0.96149 0.97371 Alpha virt. eigenvalues -- 0.97809 0.98149 0.99130 1.00370 1.01325 Alpha virt. eigenvalues -- 1.02315 1.03040 1.03790 1.04573 1.05126 Alpha virt. eigenvalues -- 1.05745 1.07070 1.07518 1.08667 1.09147 Alpha virt. eigenvalues -- 1.11615 1.13861 1.14580 1.15398 1.15810 Alpha virt. eigenvalues -- 1.18007 1.18814 1.19028 1.20879 1.21918 Alpha virt. eigenvalues -- 1.23591 1.24000 1.25271 1.26694 1.27642 Alpha virt. eigenvalues -- 1.28471 1.29168 1.29997 1.30616 1.32160 Alpha virt. eigenvalues -- 1.33286 1.34388 1.35965 1.36855 1.37370 Alpha virt. eigenvalues -- 1.38460 1.38793 1.39606 1.40170 1.41084 Alpha virt. eigenvalues -- 1.42159 1.43004 1.43502 1.43737 1.44176 Alpha virt. eigenvalues -- 1.44481 1.45528 1.46868 1.47368 1.48062 Alpha virt. eigenvalues -- 1.48647 1.49319 1.49739 1.51268 1.52607 Alpha virt. eigenvalues -- 1.52833 1.53895 1.55710 1.56490 1.56833 Alpha virt. eigenvalues -- 1.57266 1.57498 1.58012 1.58546 1.60388 Alpha virt. eigenvalues -- 1.62709 1.65293 1.66600 1.69057 1.69832 Alpha virt. eigenvalues -- 1.70428 1.71080 1.71852 1.75082 1.75923 Alpha virt. eigenvalues -- 1.76555 1.77570 1.78987 1.79671 1.81527 Alpha virt. eigenvalues -- 1.82065 1.82636 1.84185 1.84703 1.84837 Alpha virt. eigenvalues -- 1.86035 1.86111 1.86943 1.87449 1.89377 Alpha virt. eigenvalues -- 1.90620 1.91257 1.91528 1.92203 1.93650 Alpha virt. eigenvalues -- 1.94086 1.95811 1.95993 1.96788 1.97106 Alpha virt. eigenvalues -- 1.98078 1.98184 1.98867 2.00107 2.00803 Alpha virt. eigenvalues -- 2.00945 2.01481 2.01791 2.02408 2.03746 Alpha virt. eigenvalues -- 2.04644 2.05147 2.05598 2.06099 2.07178 Alpha virt. eigenvalues -- 2.08146 2.09346 2.10304 2.10633 2.11987 Alpha virt. eigenvalues -- 2.13291 2.14594 2.14969 2.15770 2.15940 Alpha virt. eigenvalues -- 2.18263 2.18996 2.19561 2.21040 2.22130 Alpha virt. eigenvalues -- 2.22825 2.23254 2.24281 2.26533 2.27332 Alpha virt. eigenvalues -- 2.28467 2.29563 2.30673 2.30842 2.31537 Alpha virt. eigenvalues -- 2.32123 2.32671 2.33740 2.33865 2.35465 Alpha virt. eigenvalues -- 2.37265 2.38222 2.39168 2.40448 2.41201 Alpha virt. eigenvalues -- 2.41915 2.42025 2.42767 2.43551 2.44159 Alpha virt. eigenvalues -- 2.45185 2.46652 2.47300 2.47618 2.49324 Alpha virt. eigenvalues -- 2.50115 2.50872 2.51364 2.51879 2.52516 Alpha virt. eigenvalues -- 2.53005 2.55313 2.55928 2.56436 2.58582 Alpha virt. eigenvalues -- 2.58683 2.59928 2.60687 2.60965 2.61519 Alpha virt. eigenvalues -- 2.61969 2.63524 2.64286 2.64357 2.64943 Alpha virt. eigenvalues -- 2.65882 2.66271 2.66834 2.68771 2.69251 Alpha virt. eigenvalues -- 2.69568 2.70450 2.71396 2.72561 2.75023 Alpha virt. eigenvalues -- 2.75482 2.77318 2.78459 2.79200 2.80715 Alpha virt. eigenvalues -- 2.82061 2.84604 2.85489 2.85711 2.86562 Alpha virt. eigenvalues -- 2.87381 2.88710 2.90792 2.91251 2.93291 Alpha virt. eigenvalues -- 2.95866 2.97079 2.98059 3.03040 3.05026 Alpha virt. eigenvalues -- 3.05552 3.06156 3.06280 3.09696 3.12342 Alpha virt. eigenvalues -- 3.12936 3.16798 3.18349 3.19709 3.20198 Alpha virt. eigenvalues -- 3.24125 3.26231 3.26476 3.29584 3.35519 Alpha virt. eigenvalues -- 3.39110 3.39651 3.41655 3.45109 3.46800 Alpha virt. eigenvalues -- 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0.000000 -0.035666 9 N 0.004052 0.000022 0.000001 -0.000003 0.014826 -0.000004 10 N 0.000000 -0.000000 0.000546 0.000538 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000234 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001770 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.386660 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027220 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001110 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 0.000124 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000181 21 C -0.000064 0.000000 0.000000 -0.000000 -0.000030 0.001003 22 C 0.002004 -0.000002 -0.000000 0.000000 -0.000287 0.000289 23 C 0.361689 0.004715 0.000005 0.000001 0.000596 -0.000000 24 C -0.003776 -0.010722 -0.000165 -0.000161 -0.010705 0.000000 25 C -0.006146 -0.034082 0.002512 0.002695 -0.039177 0.000000 26 C 0.002607 0.373253 -0.025446 0.000520 0.004242 -0.000000 27 C 0.000129 -0.029810 0.379344 0.003629 0.000497 -0.000000 28 C -0.000000 0.003324 -0.039653 -0.040471 0.003474 0.000000 29 C 0.000003 0.000549 0.003562 0.379901 -0.032868 -0.000000 30 C -0.000199 0.004338 0.000576 -0.025705 0.378287 -0.000000 31 C 0.000000 -0.000195 -0.004596 -0.004725 -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 0.001149 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 0.001383 37 H 0.461349 0.001670 -0.000000 0.000000 -0.000007 0.000000 38 H 0.001670 0.534710 -0.003964 0.000015 -0.000124 0.000000 39 H -0.000000 -0.003964 0.514558 -0.000123 0.000014 0.000000 40 H 0.000000 0.000015 -0.000123 0.516080 -0.003949 -0.000000 41 H -0.000007 -0.000124 0.000014 -0.003949 0.520233 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.491828 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018199 43 1 S 0.000048 2 F -0.000000 3 F 0.000301 4 O -0.000015 5 H 0.000130 6 N -0.000138 7 N 0.000276 8 N -0.041795 9 N -0.000003 10 N 0.000000 11 C 0.000145 12 C 0.000826 13 C 0.388023 14 C -0.040787 15 C 0.005519 16 C -0.000080 17 C -0.000000 18 C 0.000000 19 C 0.000001 20 C 0.000059 21 C -0.003443 22 C -0.000061 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000000 33 H 0.000006 34 H -0.000008 35 H -0.000000 36 H 0.000524 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018199 43 H 0.505600 Mulliken charges: 1 1 S 0.342529 2 F -0.301427 3 F -0.290126 4 O -0.587489 5 H 0.380275 6 N -0.526096 7 N -0.337521 8 N -0.282927 9 N -0.503908 10 N -0.518810 11 C 0.220538 12 C 0.284813 13 C -0.093815 14 C 0.297082 15 C -0.134544 16 C -0.135115 17 C 0.323604 18 C -0.175542 19 C -0.133225 20 C 0.336939 21 C -0.155184 22 C 0.086013 23 C -0.390915 24 C 0.249137 25 C 0.065374 26 C -0.155251 27 C -0.112720 28 C 0.040094 29 C -0.106654 30 C -0.148327 31 C 0.260106 32 H 0.178318 33 H 0.202316 34 H 0.174882 35 H 0.175304 36 H 0.210390 37 H 0.204294 38 H 0.156279 39 H 0.172831 40 H 0.171759 41 H 0.164997 42 H 0.188651 43 H 0.203072 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.342529 2 F -0.301427 3 F -0.290126 4 O -0.207214 6 N -0.526096 7 N -0.337521 8 N -0.282927 9 N -0.503908 10 N -0.518810 11 C 0.398855 12 C 0.487128 13 C 0.297907 14 C 0.297082 15 C -0.134544 16 C 0.039767 17 C 0.323604 18 C -0.000238 19 C -0.133225 20 C 0.336939 21 C 0.055205 22 C 0.086013 23 C -0.186621 24 C 0.249137 25 C 0.065374 26 C 0.001027 27 C 0.060111 28 C 0.040094 29 C 0.065105 30 C 0.016670 31 C 0.260106 Electronic spatial extent (au): = 99976.7300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2638 Y= -5.0696 Z= -2.6607 Tot= 6.5904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.7424 YY= -249.6161 ZZ= -295.1572 XY= 25.7847 XZ= 32.8167 YZ= -70.4410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.0961 YY= -15.7775 ZZ= -61.3186 XY= 25.7847 XZ= 32.8167 YZ= -70.4410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -946.0771 YYY= -4836.8205 ZZZ= -6272.3517 XYY= -165.5970 XXY= -1169.2896 XXZ= -1066.1927 XZZ= -128.8625 YZZ= -2948.4198 YYZ= -2111.8186 XYZ= 306.1764 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7308.2817 YYYY= -71617.2002 ZZZZ= -116681.7990 XXXY= -6726.4541 XXXZ= -3807.5789 YYYX= -6518.5982 YYYZ= -37642.0217 ZZZX= -2436.1922 ZZZY= -58566.5019 XXYY= -10434.8924 XXZZ= -12110.8898 YYZZ= -39340.0594 XXYZ= -8060.0735 YYXZ= 1120.4433 ZZXY= -107.7579 N-N= 2.866249321897D+03 E-N=-9.838071959233D+03 KE= 1.742171950633D+03 TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Apr 1 00:09:14 2023. Job cpu time: 1 days 15 hours 44 minutes 23.8 seconds. Elapsed time: 0 days 9 hours 56 minutes 50.9 seconds. File lengths (MBytes): RWF= 348 Int= 0 D2E= 0 Chk= 26 Scr= 1