Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_methanol.com Output=isavuconazole_2113413_M062X_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-11122.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= 11124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=methanol) ---------------------------------------------------------------------- 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=3,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.01003 SCF Done: E(RM062X) = -1754.22330606 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97151 -25.28345 -25.27355 -19.67127 -14.86746 Alpha occ. eigenvalues -- -14.80801 -14.77696 -14.77429 -14.76571 -10.65954 Alpha occ. eigenvalues -- -10.65951 -10.64885 -10.63825 -10.62929 -10.61894 Alpha occ. eigenvalues -- -10.61076 -10.61041 -10.60463 -10.60167 -10.60039 Alpha occ. eigenvalues -- -10.60037 -10.59090 -10.58975 -10.58546 -10.57884 Alpha occ. eigenvalues -- -10.57809 -10.57668 -10.57097 -10.56697 -10.54866 Alpha occ. eigenvalues -- -8.31687 -6.23654 -6.23425 -6.23240 -1.37904 Alpha occ. eigenvalues -- -1.37406 -1.21844 -1.18963 -1.09361 -1.02967 Alpha occ. eigenvalues -- -1.02552 -1.01290 -0.98556 -0.96440 -0.95085 Alpha occ. eigenvalues -- -0.90747 -0.90523 -0.86415 -0.86156 -0.85363 Alpha occ. eigenvalues -- -0.84511 -0.81310 -0.74896 -0.73316 -0.72722 Alpha occ. eigenvalues -- -0.71562 -0.70814 -0.70595 -0.69482 -0.66255 Alpha occ. eigenvalues -- -0.64953 -0.64044 -0.63905 -0.63480 -0.61679 Alpha occ. eigenvalues -- -0.61335 -0.59739 -0.59413 -0.57677 -0.56795 Alpha occ. eigenvalues -- -0.56746 -0.56351 -0.54898 -0.53860 -0.53550 Alpha occ. eigenvalues -- -0.53111 -0.52205 -0.51311 -0.50888 -0.50719 Alpha occ. eigenvalues -- -0.50355 -0.49121 -0.49049 -0.47852 -0.47752 Alpha occ. eigenvalues -- -0.47102 -0.46354 -0.45332 -0.44658 -0.44479 Alpha occ. eigenvalues -- -0.44042 -0.43119 -0.42216 -0.42087 -0.40291 Alpha occ. eigenvalues -- -0.40082 -0.39081 -0.36835 -0.36463 -0.35728 Alpha occ. eigenvalues -- -0.35553 -0.34551 -0.33958 -0.33252 -0.32587 Alpha occ. eigenvalues -- -0.30869 -0.28590 -0.26940 Alpha virt. eigenvalues -- -0.06457 -0.03363 0.00201 0.01939 0.03688 Alpha virt. eigenvalues -- 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-0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000233 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012253 -0.000073 0.000002 0.000000 -0.000015 -0.000029 23 C -0.073797 -0.019353 0.000191 -0.000000 -0.000233 0.012358 24 C 0.340681 -0.048295 0.006383 0.000682 0.006406 -0.039839 25 C 4.820022 0.552105 -0.028370 -0.024238 -0.031111 0.502382 26 C 0.552105 4.942805 0.521489 -0.042834 -0.049178 -0.066849 27 C -0.028370 0.521489 4.833621 0.542418 -0.030588 -0.047765 28 C -0.024238 -0.042834 0.542418 4.914979 0.540237 -0.040711 29 C -0.031111 -0.049178 -0.030588 0.540237 4.856266 0.502094 30 C 0.502382 -0.066849 -0.047765 -0.040711 0.502094 4.975079 31 C 0.001060 0.004994 -0.037860 0.242291 -0.037994 0.004562 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 -0.006001 0.002641 0.000122 -0.000001 0.000003 -0.000199 38 H -0.034283 0.373171 -0.029592 0.003290 0.000548 0.004395 39 H 0.002496 -0.025251 0.379223 -0.039972 0.003635 0.000582 40 H 0.002700 0.000533 0.003702 -0.040798 0.379765 -0.025630 41 H -0.039506 0.004310 0.000491 0.003417 -0.032549 0.378107 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 0.001781 -0.000001 0.003522 2 F -0.000000 -0.000000 -0.000000 -0.001157 0.000369 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000009 0.000454 4 O 0.000000 0.000006 0.000000 0.005356 0.000000 0.001411 5 H -0.000000 -0.000041 -0.000012 0.000323 -0.000000 -0.000103 6 N 0.000000 -0.039513 -0.027828 0.000000 0.000000 0.000000 7 N 0.000000 -0.046395 0.002604 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004849 -0.041327 0.000008 -0.000000 0.000110 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000616 10 N 0.899872 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405956 0.005408 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005834 0.395041 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000109 0.001179 0.000208 0.000000 -0.004279 14 C -0.000000 0.000000 -0.000042 -0.003273 -0.000008 -0.024463 15 C 0.000000 0.000000 0.000089 -0.037931 0.000151 -0.021363 16 C 0.000000 0.000000 -0.000001 0.369199 0.002913 0.002298 17 C 0.000000 -0.000000 -0.000000 -0.021003 -0.041154 0.000096 18 C -0.000000 -0.000000 0.000000 0.005024 0.365319 0.000050 19 C -0.000000 0.000000 -0.000001 0.000686 -0.022766 0.000176 20 C 0.000000 0.000000 -0.000012 0.003249 0.003238 -0.007293 21 C -0.000000 0.000000 0.000004 -0.000679 0.000126 0.386687 22 C 0.000000 0.000000 0.000000 0.000878 -0.000007 -0.018435 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 0.000441 25 C 0.001060 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.004994 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037860 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242291 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.037994 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004562 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.671807 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.491614 -0.000089 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000089 0.460436 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.502836 -0.000086 -0.000112 35 H -0.000000 -0.000000 0.000000 -0.000086 0.513632 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000112 -0.000003 0.471458 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 -0.004647 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004792 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 0.001174 -0.000010 0.000000 0.001334 43 H -0.000000 -0.000001 -0.000005 -0.000008 -0.000000 0.000563 37 38 39 40 41 42 1 S -0.027395 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 0.007364 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002739 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 0.003540 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035381 9 N 0.004109 0.000021 0.000001 -0.000003 0.015074 -0.000004 10 N 0.000000 -0.000000 0.000550 0.000535 -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 -0.001837 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.386286 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027364 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001422 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 -0.000195 21 C -0.000065 0.000000 0.000000 -0.000000 -0.000033 0.000946 22 C 0.002017 -0.000002 -0.000000 0.000000 -0.000287 0.000273 23 C 0.361616 0.004736 0.000005 0.000001 0.000607 -0.000000 24 C -0.004177 -0.010530 -0.000164 -0.000161 -0.010836 0.000000 25 C -0.006001 -0.034283 0.002496 0.002700 -0.039506 0.000000 26 C 0.002641 0.373171 -0.025251 0.000533 0.004310 -0.000000 27 C 0.000122 -0.029592 0.379223 0.003702 0.000491 -0.000000 28 C -0.000001 0.003290 -0.039972 -0.040798 0.003417 0.000000 29 C 0.000003 0.000548 0.003635 0.379765 -0.032549 -0.000000 30 C -0.000199 0.004395 0.000582 -0.025630 0.378107 -0.000000 31 C 0.000000 -0.000193 -0.004647 -0.004792 -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 0.001174 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 0.001334 37 H 0.462127 0.001643 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001643 0.533937 -0.003946 0.000015 -0.000126 0.000000 39 H -0.000000 -0.003946 0.514943 -0.000127 0.000014 0.000000 40 H 0.000000 0.000015 -0.000127 0.516965 -0.003917 -0.000000 41 H -0.000008 -0.000126 0.000014 -0.003917 0.520191 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.493141 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017924 43 1 S 0.000049 2 F -0.000000 3 F 0.000299 4 O 0.000042 5 H 0.000124 6 N -0.000144 7 N 0.000216 8 N -0.042233 9 N -0.000003 10 N 0.000000 11 C 0.000161 12 C 0.000977 13 C 0.388751 14 C -0.041300 15 C 0.005600 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003718 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 -0.000005 34 H -0.000008 35 H -0.000000 36 H 0.000563 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017924 43 H 0.506689 Mulliken charges: 1 1 S 0.340461 2 F -0.298498 3 F -0.290528 4 O -0.591300 5 H 0.381286 6 N -0.523918 7 N -0.338035 8 N -0.285329 9 N -0.505554 10 N -0.519164 11 C 0.219539 12 C 0.286512 13 C -0.094686 14 C 0.295266 15 C -0.131774 16 C -0.136259 17 C 0.321311 18 C -0.173318 19 C -0.122905 20 C 0.337381 21 C -0.157781 22 C 0.088421 23 C -0.391264 24 C 0.248984 25 C 0.065024 26 C -0.155410 27 C -0.113744 28 C 0.041106 29 C -0.108409 30 C -0.147818 31 C 0.261074 32 H 0.177885 33 H 0.201553 34 H 0.174765 35 H 0.178286 36 H 0.208004 37 H 0.203572 38 H 0.156900 39 H 0.172658 40 H 0.171211 41 H 0.165054 42 H 0.187495 43 H 0.201945 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340461 2 F -0.298498 3 F -0.290528 4 O -0.210014 6 N -0.523918 7 N -0.338035 8 N -0.285329 9 N -0.505554 10 N -0.519164 11 C 0.397424 12 C 0.488065 13 C 0.294754 14 C 0.295266 15 C -0.131774 16 C 0.038505 17 C 0.321311 18 C 0.004967 19 C -0.122905 20 C 0.337381 21 C 0.050224 22 C 0.088421 23 C -0.187692 24 C 0.248984 25 C 0.065024 26 C 0.001490 27 C 0.058915 28 C 0.041106 29 C 0.062803 30 C 0.017235 31 C 0.261074 Electronic spatial extent (au): = 99988.9800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9192 Y= -4.5360 Z= -2.8947 Tot= 6.1218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.9026 YY= -240.2286 ZZ= -299.1678 XY= 24.2089 XZ= 29.7348 YZ= -69.4608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.8637 YY= -7.4622 ZZ= -66.4015 XY= 24.2089 XZ= 29.7348 YZ= -69.4608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.3459 YYY= -4710.5651 ZZZ= -6333.6562 XYY= -167.5071 XXY= -1181.4872 XXZ= -1075.9152 XZZ= -159.5591 YZZ= -2960.6689 YYZ= -2077.3050 XYZ= 284.0809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7448.6183 YYYY= -70084.2790 ZZZZ= -117755.0665 XXXY= -6830.5489 XXXZ= -3880.0735 YYYX= -6430.2155 YYYZ= -37093.6723 ZZZX= -2823.8873 ZZZY= -58889.0402 XXYY= -10488.9754 XXZZ= -12153.1246 YYZZ= -39246.7155 XXYZ= -8113.5198 YYXZ= 953.5174 ZZXY= -378.9423 N-N= 2.863366196036D+03 E-N=-9.832368690713D+03 KE= 1.742188450430D+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 -0.000382742 0.000901997 0.001021813 2 9 -0.002381169 -0.000917573 -0.000755384 3 9 -0.001891260 0.000554903 0.000425873 4 8 -0.000227084 -0.000232447 -0.003595402 5 1 -0.001001131 0.000549575 0.003305285 6 7 -0.000481714 -0.000639242 -0.001811388 7 7 0.001081261 0.001244078 -0.001262367 8 7 -0.000194724 0.000533875 -0.002756136 9 7 0.000216425 0.001204374 0.000340546 10 7 -0.000331735 0.000580597 0.001303974 11 6 -0.001748105 -0.003611722 -0.001295260 12 6 0.000564898 0.002476984 0.005446391 13 6 0.001144064 0.001304309 0.001750302 14 6 0.001956398 -0.001401103 0.001257084 15 6 -0.001677577 0.001032827 -0.001408230 16 6 0.000613245 0.000197772 0.000344535 17 6 0.002551681 0.001884250 0.000945384 18 6 -0.002287040 -0.001925848 0.000824949 19 6 0.000994419 0.003693383 -0.000670918 20 6 0.001800969 -0.003764865 -0.000012394 21 6 0.001406588 0.000116929 -0.000037352 22 6 0.000406094 -0.000267431 -0.002174615 23 6 -0.000725387 -0.001025437 0.000955803 24 6 -0.000210072 -0.000719223 -0.000416905 25 6 -0.000104465 0.000212054 0.000133155 26 6 -0.000415333 -0.001601376 0.000098387 27 6 -0.000726541 -0.000867461 0.001316812 28 6 0.000215569 -0.000270511 -0.000929169 29 6 0.000453046 0.002101530 0.000530903 30 6 0.000158298 0.000481164 -0.000024029 31 6 0.000594368 -0.000870524 -0.002193485 32 1 -0.000084262 -0.000121604 0.000225811 33 1 0.000332242 -0.000519777 0.000472024 34 1 0.000207457 0.000010253 0.000098714 35 1 0.000003788 0.000009639 -0.000588393 36 1 0.000111282 -0.000421439 -0.000607542 37 1 0.000187749 -0.000132527 -0.000245803 38 1 -0.000060537 0.000462102 0.000384739 39 1 0.000114494 -0.000308508 -0.000597436 40 1 0.000157157 -0.000198122 -0.000525968 41 1 -0.000203188 0.000326744 0.000738382 42 1 0.000238063 -0.000887941 0.000185851 43 1 -0.000375491 0.000825341 -0.000198541 ------------------------------------------------------------------- Cartesian Forces: Max 0.005446391 RMS 0.001301692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004071602 RMS 0.000765863 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=-5.40774016D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02610718 RMS(Int)= 0.00029170 Iteration 2 RMS(Cart)= 0.00047016 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000929 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 -0.00046 0.00000 -0.00158 -0.00158 3.23950 R3 2.52860 0.00266 0.00000 0.00460 0.00460 2.53321 R4 2.55378 -0.00176 0.00000 -0.00322 -0.00322 2.55056 R5 1.85559 -0.00346 0.00000 -0.00678 -0.00678 1.84880 R6 2.60942 0.00010 0.00000 0.00020 0.00020 2.60962 R7 2.55736 0.00180 0.00000 0.00373 0.00373 2.56109 R8 2.49118 0.00407 0.00000 0.00681 0.00680 2.49798 R9 2.55366 0.00084 0.00000 0.00107 0.00107 2.55473 R10 2.49675 -0.00078 0.00000 -0.00130 -0.00130 2.49545 R11 2.53959 -0.00245 0.00000 -0.00456 -0.00456 2.53503 R12 2.74635 0.00101 0.00000 0.00267 0.00267 2.74903 R13 2.45501 0.00129 0.00000 0.00201 0.00201 2.45702 R14 2.60176 0.00165 0.00000 0.00347 0.00347 2.60522 R15 2.18717 0.00147 0.00000 0.00113 0.00113 2.18830 R16 2.04201 -0.00006 0.00000 -0.00016 -0.00016 2.04185 R17 2.04222 -0.00021 0.00000 -0.00059 -0.00059 2.04163 R18 2.86609 0.00029 0.00000 0.00093 0.00093 2.86701 R19 2.05622 -0.00069 0.00000 -0.00196 -0.00196 2.05426 R20 2.06829 -0.00088 0.00000 -0.00255 -0.00255 2.06574 R21 2.92950 0.00159 0.00000 0.00646 0.00645 2.93595 R22 2.78588 -0.00092 0.00000 -0.00344 -0.00346 2.78242 R23 2.81022 -0.00079 0.00000 -0.00274 -0.00274 2.80748 R24 2.79273 -0.00068 0.00000 -0.00203 -0.00203 2.79070 R25 2.97103 0.00025 0.00000 0.00128 0.00130 2.97234 R26 2.54339 0.00019 0.00000 0.00013 0.00013 2.54352 R27 2.04699 -0.00005 0.00000 -0.00013 -0.00013 2.04686 R28 2.75664 -0.00090 0.00000 -0.00239 -0.00239 2.75425 R29 2.53085 0.00208 0.00000 0.00391 0.00391 2.53476 R30 2.05701 -0.00019 0.00000 -0.00054 -0.00054 2.05647 R31 2.50603 0.00234 0.00000 0.00411 0.00411 2.51014 R32 2.79236 0.00013 0.00000 0.00038 0.00038 2.79274 R33 2.05257 -0.00047 0.00000 -0.00134 -0.00134 2.05123 R34 2.58483 0.00007 0.00000 0.00014 0.00013 2.58496 R35 2.04171 -0.00011 0.00000 -0.00031 -0.00031 2.04139 R36 2.78647 0.00027 0.00000 0.00076 0.00076 2.78723 R37 2.64605 0.00100 0.00000 0.00221 0.00221 2.64827 R38 2.64557 0.00119 0.00000 0.00260 0.00260 2.64817 R39 2.61870 -0.00042 0.00000 -0.00086 -0.00086 2.61785 R40 2.05104 -0.00051 0.00000 -0.00143 -0.00143 2.04962 R41 2.64473 0.00087 0.00000 0.00190 0.00190 2.64662 R42 2.04958 -0.00029 0.00000 -0.00082 -0.00082 2.04877 R43 2.64322 0.00048 0.00000 0.00103 0.00103 2.64425 R44 2.71916 -0.00097 0.00000 -0.00243 -0.00243 2.71673 R45 2.62103 -0.00060 0.00000 -0.00127 -0.00127 2.61976 R46 2.04995 -0.00027 0.00000 -0.00075 -0.00075 2.04919 R47 2.04839 -0.00042 0.00000 -0.00118 -0.00118 2.04721 A1 1.55006 0.00141 0.00000 0.00498 0.00497 1.55502 A2 1.86897 0.00083 0.00000 0.00518 0.00518 1.87416 A3 1.79265 0.00095 0.00000 0.00644 0.00643 1.79908 A4 1.79222 0.00180 0.00000 0.00594 0.00594 1.79817 A5 1.90837 0.00075 0.00000 0.00192 0.00191 1.91028 A6 2.09352 0.00068 0.00000 0.00326 0.00326 2.09678 A7 2.28127 -0.00143 0.00000 -0.00516 -0.00515 2.27612 A8 1.95051 -0.00028 0.00000 -0.00023 -0.00024 1.95027 A9 2.00332 -0.00218 0.00000 -0.00888 -0.00888 1.99443 A10 2.15574 0.00136 0.00000 0.00613 0.00613 2.16187 A11 2.12413 0.00082 0.00000 0.00276 0.00276 2.12688 A12 1.92818 -0.00132 0.00000 -0.00538 -0.00540 1.92278 A13 2.21274 0.00116 0.00000 0.00584 0.00584 2.21858 A14 2.14217 0.00016 0.00000 -0.00038 -0.00038 2.14179 A15 1.92935 -0.00063 0.00000 -0.00211 -0.00211 1.92724 A16 1.88607 0.00012 0.00000 0.00114 0.00114 1.88720 A17 1.90034 0.00039 0.00000 0.00249 0.00249 1.90284 A18 1.95863 0.00048 0.00000 0.00353 0.00353 1.96216 A19 1.87485 0.00000 0.00000 -0.00098 -0.00097 1.87388 A20 1.91404 -0.00036 0.00000 -0.00413 -0.00413 1.90991 A21 1.97470 0.00086 0.00000 0.00504 0.00503 1.97973 A22 2.01672 -0.00167 0.00000 -0.01097 -0.01096 2.00576 A23 1.99852 -0.00051 0.00000 0.00156 0.00157 2.00009 A24 2.12099 0.00101 0.00000 0.00671 0.00672 2.12771 A25 2.10537 -0.00021 0.00000 -0.00543 -0.00541 2.09996 A26 2.03939 -0.00016 0.00000 -0.00179 -0.00180 2.03759 A27 2.14309 0.00077 0.00000 0.00742 0.00742 2.15051 A28 1.94214 -0.00041 0.00000 -0.00165 -0.00167 1.94048 A29 2.07893 -0.00006 0.00000 -0.00442 -0.00442 2.07450 A30 2.10483 0.00054 0.00000 0.00313 0.00313 2.10796 A31 2.10247 0.00067 0.00000 0.00128 0.00129 2.10376 A32 2.08414 -0.00056 0.00000 -0.00204 -0.00204 2.08209 A33 2.09646 -0.00011 0.00000 0.00077 0.00077 2.09724 A34 2.11409 -0.00026 0.00000 -0.00035 -0.00036 2.11373 A35 2.07521 -0.00016 0.00000 0.00015 0.00014 2.07535 A36 2.07644 0.00044 0.00000 0.00106 0.00107 2.07751 A37 2.00046 -0.00012 0.00000 0.00027 0.00025 2.00070 A38 2.07023 0.00008 0.00000 0.00148 0.00142 2.07165 A39 2.18678 0.00011 0.00000 0.00190 0.00185 2.18862 A40 2.18365 -0.00141 0.00000 -0.00480 -0.00478 2.17887 A41 2.06444 0.00082 0.00000 0.00362 0.00362 2.06806 A42 2.14292 -0.00165 0.00000 -0.00626 -0.00627 2.13666 A43 2.06275 0.00086 0.00000 0.00355 0.00355 2.06630 A44 2.18204 -0.00077 0.00000 -0.00048 -0.00046 2.18158 A45 2.03695 0.00011 0.00000 -0.00415 -0.00416 2.03279 A46 2.14188 -0.00162 0.00000 -0.00718 -0.00718 2.13470 A47 1.93932 0.00073 0.00000 0.00279 0.00281 1.94213 A48 1.94132 0.00067 0.00000 0.00441 0.00441 1.94572 A49 1.99478 -0.00095 0.00000 -0.00352 -0.00352 1.99125 A50 2.19252 0.00005 0.00000 0.00008 0.00008 2.19260 A51 2.09583 0.00090 0.00000 0.00347 0.00347 2.09930 A52 1.93490 -0.00082 0.00000 -0.00397 -0.00398 1.93092 A53 2.10286 0.00011 0.00000 0.00010 0.00011 2.10297 A54 2.24541 0.00071 0.00000 0.00385 0.00386 2.24927 A55 1.99440 0.00064 0.00000 0.00290 0.00288 1.99728 A56 2.07696 0.00052 0.00000 0.00190 0.00190 2.07886 A57 2.21180 -0.00115 0.00000 -0.00477 -0.00477 2.20703 A58 2.11996 -0.00102 0.00000 -0.00416 -0.00416 2.11580 A59 2.08601 0.00047 0.00000 0.00176 0.00176 2.08777 A60 2.07721 0.00055 0.00000 0.00240 0.00240 2.07961 A61 2.10798 -0.00041 0.00000 -0.00159 -0.00159 2.10639 A62 2.09771 0.00054 0.00000 0.00291 0.00291 2.10062 A63 2.07745 -0.00013 0.00000 -0.00131 -0.00131 2.07614 A64 2.08988 -0.00066 0.00000 -0.00274 -0.00274 2.08715 A65 2.10499 -0.00030 0.00000 -0.00256 -0.00256 2.10243 A66 2.08830 0.00096 0.00000 0.00530 0.00530 2.09360 A67 2.09401 0.00146 0.00000 0.00596 0.00596 2.09997 A68 2.09308 -0.00057 0.00000 -0.00235 -0.00235 2.09073 A69 2.09610 -0.00089 0.00000 -0.00361 -0.00362 2.09249 A70 2.09197 -0.00099 0.00000 -0.00439 -0.00439 2.08758 A71 2.08737 0.00103 0.00000 0.00551 0.00551 2.09287 A72 2.10385 -0.00004 0.00000 -0.00112 -0.00112 2.10273 A73 2.10531 0.00005 0.00000 0.00035 0.00035 2.10565 A74 2.07364 0.00071 0.00000 0.00441 0.00441 2.07805 A75 2.10424 -0.00076 0.00000 -0.00476 -0.00476 2.09948 A76 3.14051 0.00006 0.00000 0.00391 0.00391 3.14441 A77 3.14166 -0.00000 0.00000 -0.00006 -0.00006 3.14160 D1 0.01254 -0.00016 0.00000 -0.00886 -0.00886 0.00368 D2 -3.14067 -0.00011 0.00000 -0.00562 -0.00563 3.13689 D3 -0.01421 0.00015 0.00000 0.00857 0.00857 -0.00563 D4 3.12416 0.00010 0.00000 0.00567 0.00568 3.12984 D5 -0.86719 -0.00029 0.00000 -0.00651 -0.00650 -0.87369 D6 1.69092 0.00038 0.00000 -0.00282 -0.00281 1.68811 D7 2.91162 -0.00040 0.00000 -0.00599 -0.00601 2.90561 D8 -0.00814 0.00004 0.00000 0.00104 0.00104 -0.00710 D9 3.13378 0.00006 0.00000 0.00254 0.00254 3.13632 D10 0.00832 -0.00013 0.00000 -0.00559 -0.00559 0.00273 D11 -3.11897 -0.00030 0.00000 -0.01183 -0.01186 -3.13083 D12 0.00099 -0.00015 0.00000 -0.00709 -0.00712 -0.00614 D13 3.13513 -0.00010 0.00000 -0.00373 -0.00375 3.13138 D14 0.00454 0.00007 0.00000 0.00376 0.00376 0.00829 D15 -3.13737 0.00006 0.00000 0.00229 0.00229 -3.13508 D16 -0.00620 0.00019 0.00000 0.00839 0.00837 0.00217 D17 3.12177 0.00036 0.00000 0.01439 0.01437 3.13614 D18 -3.13928 0.00012 0.00000 0.00449 0.00448 -3.13480 D19 -0.01130 0.00029 0.00000 0.01049 0.01048 -0.00082 D20 -0.87352 0.00022 0.00000 0.01155 0.01155 -0.86197 D21 -3.02313 -0.00005 0.00000 0.00775 0.00775 -3.01538 D22 1.18213 0.00009 0.00000 0.01064 0.01064 1.19277 D23 2.25880 0.00030 0.00000 0.01578 0.01578 2.27458 D24 0.10919 0.00003 0.00000 0.01198 0.01198 0.12117 D25 -1.96874 0.00017 0.00000 0.01487 0.01486 -1.95387 D26 -0.00713 0.00013 0.00000 0.00653 0.00651 -0.00062 D27 -3.13781 0.00008 0.00000 0.00350 0.00349 -3.13432 D28 -0.00430 -0.00000 0.00000 0.00036 0.00036 -0.00394 D29 -3.13788 -0.00005 0.00000 -0.00309 -0.00310 -3.14098 D30 1.18673 0.00008 0.00000 0.02436 0.02437 1.21110 D31 -1.33230 0.00036 0.00000 0.02706 0.02704 -1.30527 D32 -2.63530 0.00011 0.00000 0.02697 0.02698 -2.60831 D33 -2.98955 0.00012 0.00000 0.02674 0.02675 -2.96280 D34 0.77460 0.00041 0.00000 0.02944 0.02941 0.80401 D35 -0.52839 0.00015 0.00000 0.02935 0.02936 -0.49903 D36 -0.88449 -0.00004 0.00000 0.02312 0.02313 -0.86136 D37 2.87966 0.00024 0.00000 0.02582 0.02579 2.90546 D38 1.57667 -0.00001 0.00000 0.02573 0.02574 1.60241 D39 -0.05037 0.00025 0.00000 0.01157 0.01157 -0.03880 D40 -2.56515 0.00005 0.00000 0.00528 0.00528 -2.55986 D41 2.45482 0.00082 0.00000 0.01425 0.01425 2.46906 D42 -0.05996 0.00062 0.00000 0.00797 0.00796 -0.05200 D43 0.07361 0.00037 0.00000 0.00622 0.00622 0.07983 D44 2.65577 0.00062 0.00000 0.00699 0.00701 2.66277 D45 -2.37896 -0.00015 0.00000 0.00238 0.00238 -2.37658 D46 0.20320 0.00010 0.00000 0.00315 0.00316 0.20636 D47 -2.89420 -0.00056 0.00000 -0.00740 -0.00739 -2.90158 D48 0.26344 -0.00059 0.00000 -0.00872 -0.00871 0.25473 D49 -0.31023 0.00002 0.00000 0.00140 0.00139 -0.30884 D50 2.84741 -0.00001 0.00000 0.00007 0.00006 2.84747 D51 2.26173 0.00033 0.00000 -0.00222 -0.00221 2.25952 D52 -0.86381 0.00029 0.00000 -0.00354 -0.00353 -0.86735 D53 0.11407 0.00020 0.00000 0.00144 0.00144 0.11550 D54 3.08753 0.00023 0.00000 0.00666 0.00667 3.09420 D55 -2.43118 -0.00004 0.00000 -0.00427 -0.00428 -2.43547 D56 0.54228 -0.00002 0.00000 0.00095 0.00095 0.54323 D57 1.28966 -0.00012 0.00000 0.00224 0.00224 1.29190 D58 -2.02006 -0.00010 0.00000 0.00746 0.00747 -2.01259 D59 -0.18528 -0.00034 0.00000 -0.00393 -0.00392 -0.18920 D60 -2.54486 -0.00049 0.00000 -0.00640 -0.00640 -2.55126 D61 2.33284 -0.00035 0.00000 -0.00978 -0.00978 2.32306 D62 -0.02674 -0.00049 0.00000 -0.01225 -0.01226 -0.03899 D63 3.14098 -0.00025 0.00000 -0.00689 -0.00689 3.13409 D64 -0.20241 -0.00017 0.00000 -0.00199 -0.00199 -0.20440 D65 -0.01677 -0.00022 0.00000 -0.00558 -0.00558 -0.02235 D66 2.92302 -0.00014 0.00000 -0.00068 -0.00068 2.92234 D67 -2.81885 0.00007 0.00000 0.00551 0.00551 -2.81334 D68 0.55155 -0.00023 0.00000 -0.01069 -0.01069 0.54086 D69 0.52000 0.00001 0.00000 0.00078 0.00078 0.52078 D70 -2.39279 -0.00030 0.00000 -0.01541 -0.01542 -2.40821 D71 -0.28939 0.00011 0.00000 0.00153 0.00151 -0.28788 D72 2.60576 0.00043 0.00000 0.01888 0.01888 2.62464 D73 2.71296 0.00018 0.00000 0.00408 0.00406 2.71703 D74 -0.25244 -0.00012 0.00000 -0.00246 -0.00245 -0.25490 D75 -0.15496 0.00011 0.00000 -0.00155 -0.00154 -0.15651 D76 2.97440 0.00016 0.00000 0.00182 0.00183 2.97622 D77 1.16137 -0.00017 0.00000 -0.00188 -0.00189 1.15949 D78 -1.99245 -0.00012 0.00000 0.00149 0.00148 -1.99097 D79 -2.76300 -0.00000 0.00000 -0.00003 -0.00003 -2.76303 D80 0.36636 0.00005 0.00000 0.00334 0.00334 0.36970 D81 0.01368 -0.00013 0.00000 -0.00704 -0.00703 0.00665 D82 -3.13666 -0.00007 0.00000 -0.00323 -0.00323 -3.13989 D83 -3.12435 -0.00007 0.00000 -0.00383 -0.00382 -3.12817 D84 0.00850 -0.00001 0.00000 -0.00002 -0.00002 0.00848 D85 -3.01496 0.00002 0.00000 0.00133 0.00132 -3.01364 D86 0.12742 0.00002 0.00000 0.00118 0.00118 0.12860 D87 0.13575 -0.00004 0.00000 -0.00265 -0.00264 0.13311 D88 -3.00505 -0.00004 0.00000 -0.00279 -0.00279 -3.00784 D89 -3.13436 0.00001 0.00000 0.00056 0.00056 -3.13380 D90 0.01771 -0.00002 0.00000 -0.00095 -0.00095 0.01676 D91 0.00645 0.00001 0.00000 0.00070 0.00070 0.00715 D92 -3.12466 -0.00002 0.00000 -0.00081 -0.00081 -3.12547 D93 3.13556 -0.00000 0.00000 -0.00008 -0.00008 3.13547 D94 -0.00505 0.00000 0.00000 0.00006 0.00006 -0.00499 D95 -0.00527 -0.00000 0.00000 -0.00022 -0.00022 -0.00549 D96 3.13731 -0.00000 0.00000 -0.00008 -0.00008 3.13723 D97 -0.00340 -0.00001 0.00000 -0.00038 -0.00038 -0.00378 D98 -3.13982 -0.00003 0.00000 -0.00114 -0.00114 -3.14096 D99 3.12784 0.00003 0.00000 0.00113 0.00113 3.12897 D100 -0.00858 0.00001 0.00000 0.00037 0.00037 -0.00821 D101 -0.00091 -0.00001 0.00000 -0.00041 -0.00041 -0.00133 D102 -3.14020 0.00000 0.00000 0.00002 0.00002 -3.14017 D103 3.13556 0.00001 0.00000 0.00032 0.00032 3.13587 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00297 D105 0.00208 0.00002 0.00000 0.00089 0.00089 0.00296 D106 -3.14061 0.00001 0.00000 0.00047 0.00047 -3.14015 D107 3.14136 0.00001 0.00000 0.00045 0.00045 -3.14138 D108 -0.00133 0.00000 0.00000 0.00003 0.00003 -0.00130 D109 0.00106 -0.00001 0.00000 -0.00057 -0.00057 0.00049 D110 -3.14154 -0.00002 0.00000 -0.00071 -0.00071 3.14094 D111 -3.13943 -0.00000 0.00000 -0.00015 -0.00015 -3.13958 D112 0.00117 -0.00001 0.00000 -0.00029 -0.00029 0.00088 Item Value Threshold Converged? Maximum Force 0.004072 0.000002 NO RMS Force 0.000766 0.000001 NO Maximum Displacement 0.157441 0.000006 NO RMS Displacement 0.026221 0.000004 NO Predicted change in Energy=-2.736340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.557648 5.345565 7.257750 2 9 0 -1.141645 7.942324 3.823720 3 9 0 3.850477 9.616083 3.790314 4 8 0 3.088047 5.635158 4.899523 5 1 0 3.273442 5.373383 3.975261 6 7 0 5.327473 7.424843 0.978439 7 7 0 4.427090 6.013953 2.478659 8 7 0 4.980531 7.075800 3.106216 9 7 0 2.029973 7.558268 8.468599 10 7 0 -0.306450 9.373695 15.487901 11 6 0 4.654355 6.270245 1.203325 12 6 0 5.513418 7.904733 2.196012 13 6 0 4.926950 7.176494 4.556459 14 6 0 3.512431 6.940449 5.051624 15 6 0 2.398928 8.012985 4.898108 16 6 0 1.038643 7.520787 4.559691 17 6 0 0.086944 8.375177 4.140247 18 6 0 0.318409 9.808717 4.265343 19 6 0 1.606201 10.175910 4.188186 20 6 0 2.639552 9.352585 4.325017 21 6 0 3.033875 7.601613 6.277096 22 6 0 2.249251 6.944790 7.343398 23 6 0 0.942561 5.556109 8.843958 24 6 0 1.290500 6.783757 9.336886 25 6 0 0.946638 7.324258 10.665442 26 6 0 0.330822 6.524816 11.637858 27 6 0 0.004387 7.046551 12.878946 28 6 0 0.297609 8.385871 13.164843 29 6 0 0.917809 9.193601 12.205208 30 6 0 1.238288 8.661614 10.965787 31 6 0 -0.037636 8.931393 14.452008 32 1 0 4.325163 5.602818 0.419960 33 1 0 6.008187 8.826783 2.464815 34 1 0 0.814594 6.466503 4.666947 35 1 0 -0.498424 10.442194 4.605572 36 1 0 3.659393 8.394536 6.674878 37 1 0 0.362336 4.776031 9.314891 38 1 0 0.109871 5.483185 11.431550 39 1 0 -0.471429 6.424595 13.628730 40 1 0 1.143047 10.229354 12.434069 41 1 0 1.718055 9.277169 10.214434 42 1 0 5.308637 8.153475 4.842018 43 1 0 5.559048 6.397829 4.991311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.081526 0.000000 3 F 5.959656 5.265347 0.000000 4 O 2.826167 4.936665 4.202310 0.000000 5 H 3.703979 5.110325 4.285753 0.978345 0.000000 6 N 7.613458 7.086107 3.858717 4.857253 4.172346 7 N 5.614281 6.044718 3.876630 2.792330 1.995257 8 N 5.651998 6.224687 2.863224 2.978741 2.562736 9 N 2.566184 5.637515 5.425421 4.190009 5.148789 10 N 9.350725 11.781320 12.416615 11.730857 12.702716 11 C 6.862995 6.576924 4.305039 4.064301 3.224114 12 C 6.915103 6.851329 2.869824 4.282799 3.819810 13 C 4.690572 6.160459 2.774413 2.423834 2.514574 14 C 3.351391 4.916495 2.977280 1.380949 1.916081 15 C 3.659344 3.700671 2.429840 2.475671 2.929833 16 C 3.504352 2.339445 3.590073 2.805555 3.153923 17 C 4.589155 1.340516 3.978252 4.134105 4.380840 18 C 5.514521 2.410439 3.569071 5.048928 5.337467 19 C 5.723356 3.559832 2.347016 4.829109 5.088152 20 C 5.082090 4.066643 1.349696 3.788201 4.044526 21 C 2.868916 4.854906 3.302879 2.401580 3.212607 22 C 1.744468 4.988125 4.724843 2.896763 3.855208 23 C 1.714268 5.936390 7.104835 4.490871 5.400982 24 C 2.542158 6.136172 6.733499 4.923478 5.887974 25 C 3.987595 7.179979 7.807185 6.378441 7.347003 26 C 4.699050 8.077019 9.139357 7.334775 8.288558 27 C 6.074851 9.171310 10.197948 8.670189 9.631294 28 C 6.762019 9.461753 10.100401 9.147047 10.118255 29 C 6.300326 8.721032 8.921293 8.411033 9.374172 30 C 4.984747 7.562446 7.695581 7.027133 7.988853 31 C 8.195148 10.731152 11.369167 10.577572 11.549239 32 H 7.381104 6.851632 5.262215 4.647363 3.714690 33 H 7.409346 7.331370 2.652480 4.964020 4.656849 34 H 2.919057 2.591515 4.461493 2.431833 2.778358 35 H 6.102222 2.697106 4.501116 6.004729 6.349575 36 H 3.748772 5.602104 3.138376 3.330538 4.069920 37 H 2.446420 6.514625 8.131063 5.259570 6.110894 38 H 4.419910 8.092759 9.458408 7.180529 8.100401 39 H 6.772802 9.944391 11.209768 9.460028 10.407621 40 H 7.128644 9.197198 9.078589 9.036539 9.983510 41 H 4.921912 7.127477 6.777271 6.587063 7.522370 42 H 5.271625 6.533579 2.317657 3.358012 3.552773 43 H 4.717543 6.974814 3.836505 2.587652 2.702932 6 7 8 9 10 6 N 0.000000 7 N 2.247657 0.000000 8 N 2.183949 1.351904 0.000000 9 N 8.184975 6.634038 6.139522 0.000000 10 N 15.686415 14.245513 13.657914 7.617430 0.000000 11 C 1.355271 1.320535 2.091962 7.831385 15.436648 12 C 1.321876 2.198874 1.341480 7.183298 14.584341 13 C 3.608923 2.432820 1.454722 4.882937 12.317167 14 C 4.485516 2.883600 2.440953 3.775593 11.376309 15 C 4.928092 3.736750 3.279309 3.618191 11.014278 16 C 5.588259 4.252389 4.224818 4.032829 11.165497 17 C 6.193813 5.212785 5.167669 4.814285 11.398291 18 C 6.448048 5.871434 5.527006 5.065702 11.248355 19 C 5.631937 5.310535 4.708232 5.035233 11.488487 20 C 4.705390 4.213169 3.485600 4.556362 11.545101 21 C 5.776471 4.346244 3.757717 2.410889 9.956755 22 C 7.086509 5.410649 5.042893 1.300199 8.874915 23 C 9.197066 7.271079 7.178883 2.309113 7.763760 24 C 9.304396 7.580638 7.247266 1.378625 6.862435 25 C 10.632021 8.991877 8.571810 2.460588 5.387628 26 C 11.806769 10.046458 9.732024 3.741568 4.831672 27 C 13.042256 11.348680 10.966728 4.880165 3.509824 28 C 13.218607 11.699279 11.172378 5.073531 2.595627 29 C 12.190734 10.818085 10.187367 4.227702 3.508178 30 C 10.862696 9.445100 8.848280 2.842549 4.831437 31 C 14.580507 13.107492 12.544013 6.477783 1.158000 32 H 2.153206 2.101823 3.132914 8.594898 16.208460 33 H 2.153630 3.226774 2.129181 7.313053 14.483595 34 H 5.906741 4.247768 4.490229 4.137832 11.260619 35 H 7.496771 6.956562 6.603001 5.443602 10.936345 36 H 6.014335 4.885160 4.027384 2.563550 9.713703 37 H 10.058093 8.049146 8.072442 3.352323 7.726049 38 H 11.843182 9.953610 9.776040 4.095344 5.635900 39 H 13.951976 12.185574 11.868920 5.845441 3.490118 40 H 12.514239 11.298882 10.567878 4.862745 3.486988 41 H 10.087746 8.822112 8.125056 2.469788 5.649548 42 H 3.931731 3.307589 2.069311 4.925038 12.097642 43 H 4.148678 2.782465 2.085165 5.088470 12.387020 11 12 13 14 15 11 C 0.000000 12 C 2.096418 0.000000 13 C 3.484121 2.538894 0.000000 14 C 4.069714 3.617777 1.517159 0.000000 15 C 4.666424 4.124692 2.684648 1.553637 0.000000 16 C 5.089442 5.075235 3.903522 2.588130 1.485652 17 C 5.823873 5.783424 5.003572 3.824005 2.459839 18 C 6.379433 5.907233 5.315261 4.364284 2.820214 19 C 5.784017 4.938962 4.489932 3.853238 2.410529 20 C 4.827547 3.858503 3.165616 2.666134 1.476773 21 C 5.490141 4.784899 2.593271 1.472391 1.572893 22 C 6.628728 6.170239 3.871794 2.616843 2.672618 23 C 8.524475 8.402616 6.073191 4.785648 4.871035 24 C 8.816690 8.371481 6.019177 4.829596 4.737337 25 C 10.217131 9.639692 7.292763 6.184299 5.987123 26 C 11.297664 10.858725 8.467307 7.326244 7.205272 27 C 12.591465 12.050352 9.670176 8.578147 8.388183 28 C 12.904845 12.155304 9.848740 8.845826 8.537769 29 C 11.981203 11.088949 8.868218 7.936153 7.548595 30 C 10.615735 9.785630 7.542632 6.565932 6.211646 31 C 14.304688 13.493616 11.209313 10.243733 9.902391 32 H 1.080502 3.140879 4.466455 4.888977 5.438114 33 H 3.155963 1.080383 2.875327 4.059389 4.428310 34 H 5.174839 5.500270 4.174657 2.766030 2.226018 35 H 7.451950 6.956071 6.332605 5.343045 3.792266 36 H 5.953189 4.872120 2.752822 2.184243 2.211621 37 H 9.297936 9.327425 7.017165 5.725666 5.842394 38 H 11.220000 10.970751 8.563786 7.375940 7.370587 39 H 13.442031 12.989082 10.583665 9.471219 9.326613 40 H 12.415049 11.371975 9.257139 8.422076 7.954888 41 H 9.943014 8.976828 6.835387 5.944295 5.506821 42 H 4.149064 2.665550 1.087070 2.177550 2.913638 43 H 3.896612 3.175931 1.093144 2.118188 3.550180 16 17 18 19 20 16 C 0.000000 17 C 1.345974 0.000000 18 C 2.416610 1.457485 0.000000 19 C 2.740405 2.356497 1.341340 0.000000 20 C 2.444067 2.739575 2.366288 1.328307 0.000000 21 C 2.633812 3.721415 4.036361 3.609543 2.651793 22 C 3.089720 4.120892 4.626516 4.561690 3.880777 23 C 4.714248 5.550146 6.279965 6.592359 6.141159 24 C 4.840272 5.566526 5.984638 6.173773 5.791169 25 C 6.109606 6.664958 6.894090 7.107868 6.868847 26 C 7.182856 7.726414 8.070820 8.393729 8.173380 27 C 8.396702 8.839509 9.051096 9.374860 9.242921 28 C 8.680216 9.027061 9.012549 9.246460 9.195747 29 C 7.827314 8.148849 7.986182 8.106260 8.067657 30 C 6.509947 6.927888 6.859882 6.954447 6.822082 31 C 10.050181 10.327503 10.230573 10.468862 10.483353 32 H 5.622916 6.284029 6.966393 6.519620 5.670229 33 H 5.548919 6.170263 6.048113 4.916058 3.883880 34 H 1.083150 2.109484 3.402628 3.823029 3.431742 35 H 3.301409 2.198122 1.088239 2.162074 3.333594 36 H 3.479337 4.380311 4.355220 3.684091 2.734919 37 H 5.531999 6.309250 7.129362 7.549106 7.143487 38 H 7.227509 7.843930 8.373067 8.759395 8.477874 39 H 9.259019 9.702982 9.987449 10.368837 10.237695 40 H 8.327849 8.563925 8.221013 8.259053 8.292465 41 H 5.960084 6.353728 6.134593 6.093924 5.961549 42 H 4.325836 5.273302 5.289117 4.269165 2.971392 43 H 4.677756 5.880319 6.294878 5.526654 4.206898 21 22 23 24 25 21 C 0.000000 22 C 1.477854 0.000000 23 C 3.891846 2.426429 0.000000 24 C 3.615322 2.217911 1.367904 0.000000 25 C 4.867347 3.588422 2.538537 1.474938 0.000000 26 C 6.099488 4.722196 3.019685 2.506493 1.401402 27 C 7.284938 5.974284 4.402581 3.777478 2.421685 28 C 7.452736 6.306730 5.205148 4.266832 2.792001 29 C 6.492663 5.519700 4.952774 3.764773 2.422015 30 C 5.131429 4.134155 3.772768 2.486442 1.401353 31 C 8.833555 7.727147 6.618426 5.704452 4.229630 32 H 6.322076 7.351482 9.077880 9.492911 10.924636 33 H 4.988092 6.439881 8.777890 8.582300 9.753315 34 H 2.967534 3.074148 4.276986 4.704834 6.060950 35 H 4.831152 5.222762 6.626778 6.242575 6.966474 36 H 1.085463 2.130066 4.488068 3.910568 4.942584 37 H 4.934495 3.485793 1.080259 2.211999 2.942594 38 H 6.293325 4.840065 2.719251 2.733678 2.162556 39 H 8.229159 6.868632 5.064354 4.653313 3.406080 40 H 6.956189 6.158489 5.896467 4.635345 3.406788 41 H 4.476773 3.736979 4.040531 2.677685 2.147640 42 H 2.745640 4.132513 6.467183 6.182668 7.323039 43 H 3.078773 4.097101 6.071519 6.103562 7.370778 26 27 28 29 30 26 C 0.000000 27 C 1.385304 0.000000 28 C 2.407553 1.400533 0.000000 29 C 2.790851 2.428597 1.399277 0.000000 30 C 2.416832 2.791257 2.407646 1.386319 0.000000 31 C 3.721131 2.455386 1.437630 2.455553 3.722164 32 H 11.943453 13.265738 13.652788 12.782638 11.406116 33 H 11.030695 12.151912 12.136544 10.996443 9.749141 34 H 6.987920 8.272232 8.727284 8.017050 6.683817 35 H 8.092376 8.957228 8.838737 7.830656 6.829273 36 H 6.261501 7.325748 7.308988 6.224093 4.934063 37 H 2.907820 4.240976 5.277998 5.308240 4.311671 38 H 1.084610 2.133119 3.386021 3.875371 3.404801 39 H 2.148773 1.084162 2.157131 3.409368 3.875390 40 H 3.875211 3.409501 2.155743 1.084387 2.150054 41 H 3.394996 3.874525 3.393670 2.147222 1.083336 42 H 8.579895 9.692913 9.717706 8.635843 7.370651 43 H 8.457367 9.669017 9.921778 9.022071 7.712851 31 32 33 34 35 31 C 0.000000 32 H 15.066911 0.000000 33 H 13.425935 4.172283 0.000000 34 H 10.126668 5.577360 6.115040 0.000000 35 H 9.972320 8.012858 7.037639 4.187350 0.000000 36 H 8.627862 6.881928 4.840279 3.980198 5.075665 37 H 6.619440 9.772787 9.757447 4.966450 7.417817 38 H 4.586400 11.791442 11.241536 6.871929 8.459065 39 H 2.673948 14.076726 13.129697 9.053682 9.877207 40 H 2.674097 13.261580 11.181360 8.636846 8.001569 41 H 4.599897 10.780982 8.869311 6.284162 6.142426 42 H 11.024505 5.198814 2.567842 4.803430 6.246286 43 H 11.280365 4.801225 3.533373 4.756025 7.293741 36 37 38 39 40 36 H 0.000000 37 H 5.561819 0.000000 38 H 6.610673 2.245896 0.000000 39 H 8.324687 4.692775 2.460033 0.000000 40 H 6.547277 6.330681 4.959700 4.302318 0.000000 41 H 4.132346 4.786168 4.296737 4.958673 2.482755 42 H 2.477396 7.475267 8.807925 10.658541 8.905091 43 H 3.229540 6.951935 8.485682 10.534343 9.464476 41 42 43 41 H 0.000000 42 H 6.558796 0.000000 43 H 7.094000 1.779687 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250399 0.0635953 0.0617379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0632227662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-11124.chk" B after Tr= 0.029280 -0.021153 0.014247 Rot= 0.999999 0.000489 -0.000245 -0.001361 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2405 1977. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2540 894. Error on total polarization charges = 0.01001 SCF Done: E(RM062X) = -1754.22346750 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 0.000518184 -0.000483083 0.000140668 2 9 -0.000647696 -0.000371440 0.000035650 3 9 -0.000240085 -0.000752658 0.000762624 4 8 0.000808271 -0.000286943 -0.000835303 5 1 -0.000415683 0.000738019 0.000615314 6 7 0.000815296 0.000778936 -0.001583859 7 7 -0.001093603 -0.000174176 0.001941312 8 7 0.000252864 -0.001695066 -0.001777445 9 7 -0.000030567 0.000077657 0.000681520 10 7 -0.000065096 -0.000062362 0.000122850 11 6 0.000880246 0.001290240 0.001740402 12 6 -0.000924664 -0.000714756 0.000075483 13 6 -0.001140619 0.000529397 -0.000861978 14 6 0.000743181 -0.001087675 0.000354689 15 6 0.000035520 0.001944545 -0.001075365 16 6 -0.000090259 -0.000591978 -0.000070752 17 6 0.001024483 0.000994819 0.000365063 18 6 -0.000705791 -0.001390208 -0.000291853 19 6 0.000292516 0.002418492 0.000092908 20 6 0.000578753 -0.001935936 0.000131523 21 6 -0.000141688 -0.000654091 0.000721969 22 6 -0.000822306 -0.000303275 -0.000171807 23 6 -0.000254688 0.000388113 -0.000301993 24 6 0.000525412 0.000256992 -0.000147225 25 6 0.000087979 0.000387242 0.000063274 26 6 0.000088680 -0.000074154 -0.000324139 27 6 -0.000056926 0.000337854 0.000395083 28 6 -0.000000303 -0.000424061 -0.000274984 29 6 -0.000150928 0.000268008 0.000511351 30 6 -0.000047147 -0.000714000 -0.000378301 31 6 0.000073263 0.000264811 0.000010135 32 1 0.000067184 0.000137569 0.000115561 33 1 -0.000009503 -0.000034430 -0.000161724 34 1 -0.000025526 0.000126877 -0.000137856 35 1 0.000044612 0.000041439 -0.000118984 36 1 0.000020672 0.000008893 -0.000179222 37 1 0.000030574 -0.000008701 -0.000223743 38 1 0.000012312 0.000061970 0.000037900 39 1 0.000032097 0.000032834 -0.000043727 40 1 -0.000011403 -0.000094274 -0.000031435 41 1 0.000021398 0.000045363 -0.000019734 42 1 -0.000136746 0.000625718 -0.000040727 43 1 0.000057729 0.000097480 0.000136877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418492 RMS 0.000660293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821737 RMS 0.000448915 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= -1.61D-04 DEPred=-2.74D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2831D-01 Trust test= 5.90D-01 RLast= 1.09D-01 DXMaxT set to 3.28D-01 ITU= 1 0 Eigenvalues --- 0.00653 0.00951 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 0.02420 Eigenvalues --- 0.02495 0.02521 0.02550 0.02561 0.02634 Eigenvalues --- 0.02751 0.02879 0.04511 0.04579 0.05045 Eigenvalues --- 0.05693 0.09169 0.09205 0.11268 0.12638 Eigenvalues --- 0.14711 0.15683 0.15739 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.17952 0.19779 0.20482 0.21248 Eigenvalues --- 0.22002 0.22361 0.22774 0.22931 0.23219 Eigenvalues --- 0.23481 0.23822 0.23842 0.24263 0.24536 Eigenvalues --- 0.24606 0.24925 0.24979 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29568 0.30390 0.30420 Eigenvalues --- 0.31346 0.32677 0.33334 0.34087 0.34506 Eigenvalues --- 0.34835 0.34977 0.35164 0.35227 0.35320 Eigenvalues --- 0.35382 0.35428 0.35438 0.35520 0.35628 Eigenvalues --- 0.35895 0.35925 0.35945 0.36063 0.38045 Eigenvalues --- 0.39809 0.41839 0.42480 0.45327 0.45716 Eigenvalues --- 0.46443 0.46692 0.47862 0.48248 0.48986 Eigenvalues --- 0.49473 0.49699 0.52050 0.52245 0.54332 Eigenvalues --- 0.55136 0.55232 0.57176 0.58731 0.59965 Eigenvalues --- 0.62195 0.64478 1.29376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.76309815D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47198 0.52802 Iteration 1 RMS(Cart)= 0.02925039 RMS(Int)= 0.00023513 Iteration 2 RMS(Cart)= 0.00054290 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00010 0.00004 -0.00026 -0.00022 3.29635 R2 3.23950 -0.00007 0.00084 -0.00165 -0.00081 3.23869 R3 2.53321 0.00070 -0.00243 0.00517 0.00274 2.53595 R4 2.55056 -0.00066 0.00170 -0.00388 -0.00217 2.54838 R5 1.84880 -0.00086 0.00358 -0.00754 -0.00396 1.84485 R6 2.60962 -0.00052 -0.00011 -0.00057 -0.00068 2.60894 R7 2.56109 0.00020 -0.00197 0.00382 0.00185 2.56294 R8 2.49798 -0.00053 -0.00359 0.00578 0.00219 2.50018 R9 2.55473 -0.00182 -0.00056 -0.00145 -0.00201 2.55272 R10 2.49545 0.00026 0.00068 -0.00090 -0.00022 2.49523 R11 2.53503 0.00001 0.00241 -0.00429 -0.00188 2.53315 R12 2.74903 -0.00032 -0.00141 0.00189 0.00048 2.74950 R13 2.45702 0.00033 -0.00106 0.00224 0.00118 2.45820 R14 2.60522 -0.00064 -0.00183 0.00231 0.00048 2.60570 R15 2.18830 0.00010 -0.00060 0.00111 0.00052 2.18882 R16 2.04185 -0.00019 0.00008 -0.00052 -0.00044 2.04142 R17 2.04163 -0.00008 0.00031 -0.00070 -0.00039 2.04124 R18 2.86701 -0.00089 -0.00049 -0.00119 -0.00168 2.86533 R19 2.05426 0.00050 0.00103 -0.00080 0.00023 2.05449 R20 2.06574 0.00002 0.00135 -0.00234 -0.00099 2.06475 R21 2.93595 -0.00042 -0.00341 0.00520 0.00179 2.93774 R22 2.78242 0.00039 0.00183 -0.00288 -0.00105 2.78136 R23 2.80748 -0.00022 0.00145 -0.00324 -0.00179 2.80569 R24 2.79070 -0.00160 0.00107 -0.00540 -0.00432 2.78637 R25 2.97234 0.00045 -0.00069 0.00274 0.00206 2.97440 R26 2.54352 -0.00010 -0.00007 0.00003 -0.00004 2.54348 R27 2.04686 -0.00013 0.00007 -0.00038 -0.00032 2.04654 R28 2.75425 -0.00028 0.00126 -0.00253 -0.00128 2.75297 R29 2.53476 0.00098 -0.00207 0.00499 0.00292 2.53768 R30 2.05647 -0.00005 0.00028 -0.00060 -0.00032 2.05616 R31 2.51014 0.00115 -0.00217 0.00517 0.00301 2.51315 R32 2.79274 0.00007 -0.00020 0.00049 0.00029 2.79303 R33 2.05123 -0.00005 0.00071 -0.00135 -0.00064 2.05059 R34 2.58496 0.00019 -0.00007 0.00036 0.00029 2.58525 R35 2.04139 -0.00011 0.00016 -0.00050 -0.00034 2.04105 R36 2.78723 0.00008 -0.00040 0.00089 0.00048 2.78771 R37 2.64827 -0.00002 -0.00117 0.00203 0.00086 2.64913 R38 2.64817 -0.00045 -0.00137 0.00172 0.00035 2.64852 R39 2.61785 0.00037 0.00045 -0.00025 0.00020 2.61805 R40 2.04962 -0.00007 0.00075 -0.00148 -0.00072 2.04889 R41 2.64662 -0.00027 -0.00100 0.00135 0.00035 2.64697 R42 2.04877 -0.00006 0.00043 -0.00089 -0.00046 2.04831 R43 2.64425 -0.00015 -0.00054 0.00072 0.00018 2.64443 R44 2.71673 0.00020 0.00128 -0.00192 -0.00064 2.71609 R45 2.61976 0.00042 0.00067 -0.00056 0.00011 2.61987 R46 2.04919 -0.00010 0.00040 -0.00090 -0.00050 2.04869 R47 2.04721 0.00005 0.00062 -0.00100 -0.00038 2.04683 A1 1.55502 -0.00040 -0.00262 0.00353 0.00090 1.55592 A2 1.87416 -0.00074 -0.00274 0.00156 -0.00118 1.87298 A3 1.79908 -0.00171 -0.00340 0.00122 -0.00217 1.79691 A4 1.79817 -0.00147 -0.00314 0.00094 -0.00220 1.79597 A5 1.91028 0.00100 -0.00101 0.00425 0.00325 1.91353 A6 2.09678 -0.00129 -0.00172 -0.00045 -0.00217 2.09460 A7 2.27612 0.00029 0.00272 -0.00381 -0.00109 2.27502 A8 1.95027 -0.00017 0.00013 -0.00074 -0.00062 1.94966 A9 1.99443 0.00171 0.00469 -0.00275 0.00193 1.99637 A10 2.16187 -0.00088 -0.00324 0.00282 -0.00041 2.16146 A11 2.12688 -0.00083 -0.00146 -0.00007 -0.00152 2.12536 A12 1.92278 0.00048 0.00285 -0.00365 -0.00080 1.92198 A13 2.21858 -0.00039 -0.00308 0.00410 0.00101 2.21959 A14 2.14179 -0.00009 0.00020 -0.00036 -0.00017 2.14162 A15 1.92724 -0.00075 0.00111 -0.00470 -0.00360 1.92364 A16 1.88720 0.00056 -0.00060 0.00502 0.00443 1.89163 A17 1.90284 -0.00006 -0.00132 -0.00038 -0.00171 1.90113 A18 1.96216 0.00014 -0.00187 0.00478 0.00292 1.96508 A19 1.87388 0.00013 0.00051 -0.00218 -0.00168 1.87220 A20 1.90991 -0.00002 0.00218 -0.00275 -0.00057 1.90934 A21 1.97973 -0.00003 -0.00266 0.00438 0.00167 1.98140 A22 2.00576 0.00092 0.00579 -0.00746 -0.00169 2.00407 A23 2.00009 0.00009 -0.00083 0.00211 0.00126 2.00135 A24 2.12771 -0.00125 -0.00355 -0.00340 -0.00696 2.12075 A25 2.09996 0.00020 0.00286 0.00186 0.00471 2.10467 A26 2.03759 0.00033 0.00095 -0.00026 0.00070 2.03829 A27 2.15051 -0.00082 -0.00392 0.00235 -0.00157 2.14894 A28 1.94048 0.00046 0.00088 -0.00004 0.00085 1.94133 A29 2.07450 0.00002 0.00234 -0.00103 0.00130 2.07581 A30 2.10796 -0.00038 -0.00165 0.00052 -0.00114 2.10682 A31 2.10376 -0.00049 -0.00068 -0.00052 -0.00120 2.10256 A32 2.08209 0.00034 0.00108 -0.00064 0.00044 2.08253 A33 2.09724 0.00016 -0.00041 0.00120 0.00079 2.09803 A34 2.11373 -0.00042 0.00019 -0.00181 -0.00161 2.11212 A35 2.07535 -0.00002 -0.00007 -0.00015 -0.00022 2.07513 A36 2.07751 0.00045 -0.00056 0.00268 0.00211 2.07962 A37 2.00070 0.00040 -0.00013 0.00231 0.00219 2.00290 A38 2.07165 -0.00015 -0.00075 0.00027 -0.00046 2.07120 A39 2.18862 -0.00027 -0.00098 0.00017 -0.00078 2.18784 A40 2.17887 -0.00153 0.00252 -0.00824 -0.00572 2.17314 A41 2.06806 -0.00145 -0.00191 -0.00040 -0.00232 2.06573 A42 2.13666 0.00062 0.00331 -0.00366 -0.00036 2.13629 A43 2.06630 0.00087 -0.00187 0.00603 0.00414 2.07044 A44 2.18158 0.00064 0.00025 0.00077 0.00102 2.18260 A45 2.03279 -0.00056 0.00220 -0.00399 -0.00179 2.03100 A46 2.13470 0.00096 0.00379 -0.00555 -0.00176 2.13294 A47 1.94213 -0.00086 -0.00148 0.00022 -0.00127 1.94087 A48 1.94572 -0.00001 -0.00233 0.00421 0.00188 1.94761 A49 1.99125 0.00033 0.00186 -0.00231 -0.00045 1.99080 A50 2.19260 0.00011 -0.00004 0.00034 0.00030 2.19290 A51 2.09930 -0.00044 -0.00183 0.00194 0.00011 2.09941 A52 1.93092 0.00033 0.00210 -0.00279 -0.00070 1.93022 A53 2.10297 -0.00036 -0.00006 -0.00120 -0.00126 2.10171 A54 2.24927 0.00003 -0.00204 0.00402 0.00198 2.25125 A55 1.99728 -0.00009 -0.00152 0.00229 0.00076 1.99804 A56 2.07886 -0.00012 -0.00100 0.00149 0.00048 2.07935 A57 2.20703 0.00021 0.00252 -0.00378 -0.00126 2.20577 A58 2.11580 0.00018 0.00220 -0.00336 -0.00117 2.11463 A59 2.08777 -0.00009 -0.00093 0.00140 0.00047 2.08824 A60 2.07961 -0.00009 -0.00127 0.00196 0.00070 2.08031 A61 2.10639 0.00004 0.00084 -0.00137 -0.00053 2.10586 A62 2.10062 0.00001 -0.00154 0.00278 0.00124 2.10186 A63 2.07614 -0.00004 0.00069 -0.00140 -0.00070 2.07543 A64 2.08715 -0.00000 0.00145 -0.00255 -0.00110 2.08604 A65 2.10243 0.00000 0.00135 -0.00240 -0.00104 2.10139 A66 2.09360 0.00000 -0.00280 0.00495 0.00215 2.09575 A67 2.09997 -0.00002 -0.00315 0.00552 0.00237 2.10234 A68 2.09073 0.00010 0.00124 -0.00192 -0.00068 2.09005 A69 2.09249 -0.00008 0.00191 -0.00360 -0.00169 2.09080 A70 2.08758 -0.00003 0.00232 -0.00419 -0.00188 2.08570 A71 2.09287 0.00003 -0.00291 0.00526 0.00235 2.09523 A72 2.10273 -0.00000 0.00059 -0.00106 -0.00047 2.10226 A73 2.10565 0.00010 -0.00018 0.00063 0.00044 2.10610 A74 2.07805 -0.00003 -0.00233 0.00408 0.00175 2.07979 A75 2.09948 -0.00007 0.00251 -0.00470 -0.00219 2.09729 A76 3.14441 -0.00024 -0.00206 -0.00714 -0.00920 3.13521 A77 3.14160 -0.00000 0.00003 -0.00010 -0.00007 3.14153 D1 0.00368 0.00031 0.00468 0.00418 0.00887 0.01254 D2 3.13689 0.00018 0.00297 0.00096 0.00394 3.14083 D3 -0.00563 -0.00029 -0.00453 -0.00387 -0.00840 -0.01403 D4 3.12984 -0.00012 -0.00300 0.00002 -0.00299 3.12685 D5 -0.87369 0.00021 0.00343 -0.00665 -0.00322 -0.87690 D6 1.68811 -0.00078 0.00148 -0.01757 -0.01609 1.67202 D7 2.90561 -0.00022 0.00317 -0.01866 -0.01548 2.89013 D8 -0.00710 -0.00000 -0.00055 0.00131 0.00075 -0.00635 D9 3.13632 -0.00008 -0.00134 -0.00051 -0.00185 3.13447 D10 0.00273 0.00017 0.00295 0.00003 0.00298 0.00571 D11 -3.13083 -0.00004 0.00626 -0.01198 -0.00571 -3.13654 D12 -0.00614 0.00026 0.00376 0.00192 0.00570 -0.00044 D13 3.13138 0.00015 0.00198 0.00034 0.00232 3.13370 D14 0.00829 -0.00016 -0.00198 -0.00203 -0.00401 0.00429 D15 -3.13508 -0.00008 -0.00121 -0.00026 -0.00146 -3.13654 D16 0.00217 -0.00028 -0.00442 -0.00127 -0.00569 -0.00352 D17 3.13614 -0.00009 -0.00759 0.01014 0.00255 3.13869 D18 -3.13480 -0.00015 -0.00237 0.00051 -0.00185 -3.13665 D19 -0.00082 0.00005 -0.00553 0.01192 0.00639 0.00557 D20 -0.86197 0.00031 -0.00610 0.02430 0.01819 -0.84378 D21 -3.01538 0.00025 -0.00409 0.01803 0.01393 -3.00145 D22 1.19277 -0.00001 -0.00562 0.01866 0.01304 1.20581 D23 2.27458 0.00017 -0.00833 0.02236 0.01403 2.28861 D24 0.12117 0.00011 -0.00632 0.01609 0.00977 0.13094 D25 -1.95387 -0.00014 -0.00785 0.01672 0.00888 -1.94499 D26 -0.00062 -0.00024 -0.00344 -0.00323 -0.00666 -0.00728 D27 -3.13432 -0.00012 -0.00185 -0.00019 -0.00203 -3.13635 D28 -0.00394 0.00000 -0.00019 0.00013 -0.00007 -0.00400 D29 -3.14098 0.00009 0.00164 0.00132 0.00296 -3.13801 D30 1.21110 -0.00078 -0.01287 -0.03038 -0.04325 1.16785 D31 -1.30527 -0.00056 -0.01428 -0.01737 -0.03165 -1.33692 D32 -2.60831 -0.00037 -0.01425 -0.01743 -0.03166 -2.63997 D33 -2.96280 -0.00051 -0.01412 -0.02401 -0.03814 -3.00095 D34 0.80401 -0.00029 -0.01553 -0.01101 -0.02654 0.77747 D35 -0.49903 -0.00010 -0.01550 -0.01106 -0.02655 -0.52558 D36 -0.86136 -0.00036 -0.01221 -0.02598 -0.03820 -0.89955 D37 2.90546 -0.00014 -0.01362 -0.01297 -0.02660 2.87886 D38 1.60241 0.00005 -0.01359 -0.01302 -0.02660 1.57581 D39 -0.03880 -0.00009 -0.00611 0.00761 0.00148 -0.03731 D40 -2.55986 -0.00021 -0.00279 0.00398 0.00117 -2.55869 D41 2.46906 -0.00063 -0.00752 -0.00168 -0.00919 2.45987 D42 -0.05200 -0.00076 -0.00420 -0.00532 -0.00950 -0.06150 D43 0.07983 -0.00028 -0.00329 0.00328 -0.00000 0.07983 D44 2.66277 -0.00018 -0.00370 0.00651 0.00281 2.66558 D45 -2.37658 -0.00065 -0.00126 -0.01063 -0.01189 -2.38847 D46 0.20636 -0.00055 -0.00167 -0.00740 -0.00907 0.19729 D47 -2.90158 0.00032 0.00390 -0.00110 0.00280 -2.89878 D48 0.25473 0.00025 0.00460 -0.00412 0.00047 0.25521 D49 -0.30884 -0.00002 -0.00073 0.00296 0.00224 -0.30661 D50 2.84747 -0.00008 -0.00003 -0.00006 -0.00009 2.84738 D51 2.25952 0.00002 0.00117 0.00229 0.00346 2.26298 D52 -0.86735 -0.00004 0.00187 -0.00074 0.00113 -0.86622 D53 0.11550 -0.00007 -0.00076 -0.00894 -0.00970 0.10581 D54 3.09420 0.00021 -0.00352 0.00378 0.00026 3.09446 D55 -2.43547 -0.00018 0.00226 -0.01227 -0.01000 -2.44547 D56 0.54323 0.00010 -0.00050 0.00045 -0.00005 0.54318 D57 1.29190 -0.00038 -0.00118 -0.01100 -0.01218 1.27972 D58 -2.01259 -0.00009 -0.00395 0.00173 -0.00222 -2.01481 D59 -0.18920 0.00013 0.00207 -0.00432 -0.00225 -0.19146 D60 -2.55126 0.00013 0.00338 -0.00506 -0.00168 -2.55294 D61 2.32306 0.00047 0.00516 -0.00532 -0.00015 2.32291 D62 -0.03899 0.00047 0.00647 -0.00605 0.00042 -0.03857 D63 3.13409 0.00005 0.00364 -0.00472 -0.00108 3.13301 D64 -0.20440 0.00012 0.00105 -0.00050 0.00054 -0.20385 D65 -0.02235 0.00012 0.00295 -0.00168 0.00126 -0.02109 D66 2.92234 0.00018 0.00036 0.00253 0.00289 2.92523 D67 -2.81334 -0.00015 -0.00291 -0.00000 -0.00292 -2.81626 D68 0.54086 -0.00006 0.00564 -0.01301 -0.00737 0.53349 D69 0.52078 -0.00017 -0.00041 -0.00392 -0.00434 0.51644 D70 -2.40821 -0.00008 0.00814 -0.01693 -0.00879 -2.41700 D71 -0.28788 0.00017 -0.00080 0.00718 0.00639 -0.28150 D72 2.62464 0.00010 -0.00997 0.02124 0.01127 2.63591 D73 2.71703 0.00008 -0.00215 0.00844 0.00631 2.72334 D74 -0.25490 -0.00001 0.00130 -0.00519 -0.00390 -0.25880 D75 -0.15651 0.00001 0.00081 0.00893 0.00975 -0.14676 D76 2.97622 -0.00012 -0.00097 0.00550 0.00453 2.98076 D77 1.15949 0.00040 0.00100 0.00884 0.00984 1.16932 D78 -1.99097 0.00027 -0.00078 0.00541 0.00463 -1.98634 D79 -2.76303 0.00008 0.00002 0.00802 0.00804 -2.75499 D80 0.36970 -0.00006 -0.00176 0.00459 0.00283 0.37252 D81 0.00665 0.00023 0.00371 0.00300 0.00671 0.01336 D82 -3.13989 0.00014 0.00171 0.00173 0.00343 -3.13646 D83 -3.12817 0.00004 0.00202 -0.00128 0.00073 -3.12744 D84 0.00848 -0.00006 0.00001 -0.00256 -0.00255 0.00593 D85 -3.01364 -0.00006 -0.00070 -0.00156 -0.00226 -3.01589 D86 0.12860 -0.00005 -0.00062 -0.00135 -0.00197 0.12663 D87 0.13311 0.00004 0.00140 -0.00023 0.00116 0.13427 D88 -3.00784 0.00005 0.00147 -0.00002 0.00145 -3.00639 D89 -3.13380 0.00001 -0.00029 0.00083 0.00053 -3.13326 D90 0.01676 0.00001 0.00050 -0.00051 -0.00001 0.01675 D91 0.00715 -0.00000 -0.00037 0.00062 0.00025 0.00740 D92 -3.12547 0.00000 0.00043 -0.00072 -0.00030 -3.12577 D93 3.13547 -0.00001 0.00004 -0.00056 -0.00051 3.13496 D94 -0.00499 -0.00001 -0.00003 -0.00019 -0.00022 -0.00521 D95 -0.00549 -0.00001 0.00012 -0.00035 -0.00023 -0.00572 D96 3.13723 0.00000 0.00004 0.00003 0.00007 3.13730 D97 -0.00378 0.00000 0.00020 -0.00027 -0.00006 -0.00384 D98 -3.14096 0.00000 0.00060 -0.00099 -0.00039 -3.14134 D99 3.12897 0.00000 -0.00060 0.00108 0.00048 3.12945 D100 -0.00821 0.00000 -0.00020 0.00035 0.00016 -0.00805 D101 -0.00133 0.00000 0.00022 -0.00036 -0.00014 -0.00146 D102 -3.14017 -0.00000 -0.00001 -0.00012 -0.00013 -3.14031 D103 3.13587 0.00000 -0.00017 0.00034 0.00018 3.13605 D104 -0.00297 -0.00000 -0.00040 0.00058 0.00018 -0.00279 D105 0.00296 -0.00001 -0.00047 0.00062 0.00015 0.00312 D106 -3.14015 -0.00000 -0.00025 0.00042 0.00017 -3.13997 D107 -3.14138 -0.00000 -0.00024 0.00039 0.00015 -3.14123 D108 -0.00130 0.00000 -0.00002 0.00018 0.00017 -0.00114 D109 0.00049 0.00001 0.00030 -0.00027 0.00003 0.00052 D110 3.14094 0.00000 0.00037 -0.00064 -0.00027 3.14068 D111 -3.13958 0.00000 0.00008 -0.00007 0.00001 -3.13957 D112 0.00088 -0.00000 0.00015 -0.00044 -0.00028 0.00059 Item Value Threshold Converged? Maximum Force 0.001822 0.000002 NO RMS Force 0.000449 0.000001 NO Maximum Displacement 0.173290 0.000006 NO RMS Displacement 0.029125 0.000004 NO Predicted change in Energy=-1.400324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583994 5.349026 7.259662 2 9 0 -1.133210 7.957567 3.829541 3 9 0 3.857635 9.641936 3.817154 4 8 0 3.102066 5.657387 4.892417 5 1 0 3.274411 5.408191 3.964374 6 7 0 5.306606 7.353047 0.957644 7 7 0 4.417161 5.986263 2.507591 8 7 0 4.974420 7.066674 3.096608 9 7 0 2.040075 7.563866 8.472875 10 7 0 -0.339161 9.344278 15.488306 11 6 0 4.638150 6.203434 1.224041 12 6 0 5.496810 7.871031 2.160117 13 6 0 4.930618 7.210181 4.543824 14 6 0 3.523971 6.962131 5.052633 15 6 0 2.406095 8.032339 4.905184 16 6 0 1.047669 7.538551 4.565773 17 6 0 0.095320 8.393264 4.148542 18 6 0 0.322942 9.826547 4.275733 19 6 0 1.610905 10.199928 4.204485 20 6 0 2.643707 9.373019 4.339300 21 6 0 3.045897 7.615828 6.281626 22 6 0 2.262963 6.953494 7.345974 23 6 0 0.956306 5.557304 8.840761 24 6 0 1.300662 6.784641 9.337387 25 6 0 0.949026 7.321103 10.665829 26 6 0 0.330481 6.516184 11.632633 27 6 0 -0.004131 7.033474 12.873523 28 6 0 0.284051 8.373245 13.163312 29 6 0 0.906919 9.186948 12.210337 30 6 0 1.235247 8.658661 10.971324 31 6 0 -0.059503 8.914578 14.449679 32 1 0 4.305449 5.511117 0.464442 33 1 0 5.993684 8.799773 2.399562 34 1 0 0.825968 6.483465 4.668221 35 1 0 -0.498100 10.457961 4.609060 36 1 0 3.670489 8.408709 6.680021 37 1 0 0.376836 4.773916 9.306688 38 1 0 0.113241 5.474858 11.422886 39 1 0 -0.482083 6.407299 13.618065 40 1 0 1.128269 10.222597 12.442188 41 1 0 1.716811 9.279043 10.225398 42 1 0 5.299507 8.199870 4.801544 43 1 0 5.576827 6.453272 4.994734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.094450 0.000000 3 F 5.953938 5.267426 0.000000 4 O 2.829042 4.935392 4.195677 0.000000 5 H 3.704043 5.093586 4.276262 0.976250 0.000000 6 N 7.588766 7.077037 3.938950 4.818474 4.117366 7 N 5.569118 6.036572 3.923260 2.743178 1.939655 8 N 5.637049 6.215627 2.897995 2.952411 2.528559 9 N 2.566206 5.637844 5.412729 4.193109 5.147533 10 N 9.347254 11.767765 12.406349 11.734909 12.702429 11 C 6.818109 6.570708 4.376841 4.014312 3.162534 12 C 6.904780 6.837516 2.927246 4.254466 3.776238 13 C 4.694631 6.151325 2.755499 2.424106 2.515144 14 C 3.352103 4.916928 2.969696 1.380591 1.913457 15 C 3.663275 3.699903 2.425197 2.474860 2.919802 16 C 3.512649 2.339625 3.588951 2.804642 3.139824 17 C 4.600283 1.341968 3.977941 4.132661 4.364768 18 C 5.526507 2.410923 3.569094 5.048338 5.322592 19 C 5.732895 3.563555 2.347163 4.830268 5.077957 20 C 5.083702 4.065520 1.348545 3.784435 4.032148 21 C 2.869164 4.857411 3.292060 2.401780 3.208666 22 C 1.744353 4.990737 4.714156 2.898954 3.853078 23 C 1.713840 5.936301 7.094967 4.494855 5.401388 24 C 2.541301 6.134808 6.721251 4.926817 5.887238 25 C 3.986759 7.174652 7.794268 6.382462 7.346846 26 C 4.696428 8.068968 9.126492 7.338238 8.288340 27 C 6.072474 9.160917 10.185045 8.674107 9.631372 28 C 6.759352 9.449905 10.086166 9.150126 10.117028 29 C 6.300577 8.712706 8.908382 8.415963 9.374430 30 C 4.985153 7.556864 7.682832 7.031769 7.988811 31 C 8.192106 10.717092 11.354453 10.580457 11.547786 32 H 7.321721 6.847482 5.338997 4.590913 3.650090 33 H 7.414418 7.317566 2.698428 4.944732 4.620164 34 H 2.928673 2.591281 4.459962 2.431726 2.765229 35 H 6.120623 2.694992 4.501715 6.007245 6.336216 36 H 3.748481 5.603953 3.122800 3.329926 4.066291 37 H 2.445056 6.512681 8.120873 5.262432 6.110529 38 H 4.417169 8.085566 9.446279 7.184248 8.101040 39 H 6.768893 9.931894 11.196155 9.462845 10.406883 40 H 7.128672 9.188163 9.065198 9.040800 9.982873 41 H 4.925268 7.125722 6.766122 6.593634 7.523964 42 H 5.289111 6.510250 2.264415 3.361730 3.548991 43 H 4.721438 6.974609 3.809185 2.601605 2.730377 6 7 8 9 10 6 N 0.000000 7 N 2.249788 0.000000 8 N 2.183466 1.350839 0.000000 9 N 8.197155 6.612410 6.145065 0.000000 10 N 15.715592 14.226659 13.673910 7.618853 0.000000 11 C 1.356248 1.320417 2.089202 7.819614 15.430742 12 C 1.323036 2.199711 1.340484 7.203768 14.624283 13 C 3.608665 2.430609 1.454974 4.890579 12.333152 14 C 4.483251 2.868335 2.437369 3.776517 11.379881 15 C 4.945449 3.738885 3.286297 3.616884 11.011816 16 C 5.584940 4.242545 4.219063 4.031247 11.157315 17 C 6.198498 5.211975 5.164497 4.813505 11.387865 18 C 6.478026 5.885298 5.535656 5.067965 11.242454 19 C 5.683741 5.339428 4.728415 5.035093 11.483010 20 C 4.754673 4.239152 3.506528 4.552345 11.541173 21 C 5.790047 4.333496 3.763657 2.411627 9.960377 22 C 7.087606 5.383870 5.042016 1.300822 8.876062 23 C 9.181140 7.229838 7.170685 2.310019 7.759463 24 C 9.305416 7.549575 7.247301 1.378878 6.861091 25 C 10.641352 8.964742 8.576808 2.461376 5.385996 26 C 11.807521 10.012400 9.733085 3.742249 4.828328 27 C 13.049683 11.317995 10.971561 4.881168 3.505589 28 C 13.238020 11.675815 11.182362 5.073354 2.595553 29 C 12.220619 10.803215 10.202950 4.229310 3.510349 30 C 10.888268 9.428736 8.861546 2.844042 4.832386 31 C 14.603716 13.085450 12.555770 6.477256 1.158273 32 H 2.153665 2.100644 3.129789 8.572088 16.185859 33 H 2.155045 3.226908 2.128005 7.351436 14.550486 34 H 5.882233 4.220450 4.474344 4.137235 11.252379 35 H 7.527811 6.969365 6.613382 5.454098 10.937255 36 H 6.044575 4.882103 4.042542 2.566385 9.723090 37 H 10.033000 8.001358 8.059753 3.353421 7.720963 38 H 11.833001 9.913009 9.771993 4.096244 5.630695 39 H 13.953122 12.150000 11.870521 5.845675 3.484835 40 H 12.553388 11.289798 10.587379 4.863712 3.493370 41 H 10.123603 8.814694 8.144092 2.473392 5.650618 42 H 3.936079 3.307689 2.072829 4.950462 12.137181 43 H 4.144962 2.783667 2.083756 5.083256 12.388377 11 12 13 14 15 11 C 0.000000 12 C 2.096285 0.000000 13 C 3.481385 2.537589 0.000000 14 C 4.058957 3.617297 1.516269 0.000000 15 C 4.677368 4.136898 2.679503 1.554584 0.000000 16 C 5.083431 5.068785 3.896871 2.588699 1.484705 17 C 5.829697 5.779503 4.993600 3.823764 2.458142 18 C 6.407870 5.921890 5.305462 4.365208 2.820447 19 C 5.832600 4.970257 4.480428 3.855192 2.412831 20 C 4.871233 3.891658 3.154309 2.663849 1.474486 21 C 5.487194 4.801972 2.595511 1.471835 1.573983 22 C 6.609249 6.180028 3.877411 2.617180 2.672424 23 C 8.484567 8.402411 6.082008 4.787103 4.869954 24 C 8.792214 8.384575 6.027927 4.830499 4.735310 25 C 10.198342 9.660843 7.303719 6.186046 5.984475 26 C 11.269100 10.874517 8.479039 7.327595 7.201769 27 C 12.567823 12.072237 9.683329 8.580146 8.384590 28 C 12.892341 12.185868 9.860977 8.847114 8.533227 29 C 11.980073 11.126799 8.881057 7.939238 7.546252 30 C 10.612136 9.819300 7.554245 6.568666 6.209768 31 C 14.294606 13.527562 11.221953 10.244892 9.897217 32 H 1.080271 3.140677 4.463073 4.875208 5.448329 33 H 3.155994 1.080176 2.873113 4.063890 4.442735 34 H 5.145243 5.480208 4.170341 2.766969 2.225301 35 H 7.479333 6.973412 6.326398 5.347396 3.795482 36 H 5.963834 4.904495 2.754583 2.182303 2.211423 37 H 9.248325 9.320930 7.025467 5.726232 5.840244 38 H 11.181327 10.978312 8.575544 7.377343 7.367383 39 H 13.411569 13.006700 10.596405 9.472219 9.321836 40 H 12.422551 11.416435 9.269124 8.424699 7.952138 41 H 9.950780 9.017740 6.847556 5.949067 5.507637 42 H 4.149901 2.669119 1.087191 2.178893 2.900111 43 H 3.893798 3.170409 1.092619 2.115776 3.543305 16 17 18 19 20 16 C 0.000000 17 C 1.345951 0.000000 18 C 2.417495 1.456809 0.000000 19 C 2.744211 2.358848 1.342884 0.000000 20 C 2.442110 2.736893 2.365518 1.329900 0.000000 21 C 2.634965 3.722951 4.040467 3.612658 2.649927 22 C 3.090105 4.122522 4.630820 4.564369 3.878035 23 C 4.712664 5.549854 6.282281 6.593748 6.137602 24 C 4.837426 5.564588 5.985772 6.173097 5.786566 25 C 6.104727 6.659833 6.892210 7.104554 6.863474 26 C 7.176357 7.719479 8.067375 8.389687 8.167327 27 C 8.389285 8.830868 9.046006 9.369472 9.236747 28 C 8.671649 9.016768 9.005701 9.238934 9.188619 29 C 7.821533 8.141325 7.981732 8.100333 8.062523 30 C 6.505453 6.922444 6.857638 6.950305 6.817464 31 C 10.040462 10.315482 10.221895 10.459751 10.475557 32 H 5.616452 6.293214 7.000660 6.575214 5.717534 33 H 5.544928 6.165621 6.060660 4.942361 3.913252 34 H 1.082983 2.109797 3.403422 3.826653 3.429560 35 H 3.303670 2.197089 1.088072 2.162907 3.334789 36 H 3.479426 4.380692 4.358547 3.684920 2.731877 37 H 5.528969 6.307567 7.130392 7.549637 7.139006 38 H 7.221633 7.837952 8.370362 8.756404 8.472078 39 H 9.250074 9.692746 9.980906 10.362439 10.230423 40 H 8.321569 8.555584 8.215619 8.251861 8.287046 41 H 5.958894 6.351537 6.135238 6.091851 5.959373 42 H 4.309416 5.248560 5.262011 4.238219 2.939936 43 H 4.677084 5.875928 6.284843 5.512755 4.190192 21 22 23 24 25 21 C 0.000000 22 C 1.478008 0.000000 23 C 3.892696 2.427156 0.000000 24 C 3.615853 2.218166 1.368055 0.000000 25 C 4.868774 3.589290 2.538093 1.475194 0.000000 26 C 6.100490 4.722412 3.017559 2.506287 1.401857 27 C 7.286625 5.974940 4.400533 3.777388 2.421808 28 C 7.453796 6.306600 5.202490 4.265543 2.790451 29 C 6.495634 5.521703 4.952858 3.765628 2.422531 30 C 5.134123 4.136056 3.772999 2.487163 1.401539 31 C 8.834441 7.726728 6.615370 5.702825 4.227744 32 H 6.313154 7.321727 9.021176 9.454087 10.890818 33 H 5.016134 6.464830 8.796467 8.615024 9.796235 34 H 2.968739 3.075101 4.276079 4.702889 6.057069 35 H 4.840983 5.234067 6.636190 6.251872 6.972697 36 H 1.085124 2.131261 4.490668 3.913473 4.947314 37 H 4.934709 3.486035 1.080080 2.213011 2.943269 38 H 6.294186 4.840339 2.717522 2.734009 2.163399 39 H 8.229856 6.868241 5.061037 4.652394 3.405703 40 H 6.958812 6.160029 5.896169 4.635628 3.406794 41 H 4.481751 3.741328 4.043133 2.680258 2.148721 42 H 2.758715 4.153093 6.493214 6.210275 7.354506 43 H 3.068099 4.093928 6.078149 6.103608 7.370956 26 27 28 29 30 26 C 0.000000 27 C 1.385410 0.000000 28 C 2.407033 1.400719 0.000000 29 C 2.792670 2.430489 1.399371 0.000000 30 C 2.417879 2.792069 2.406459 1.386376 0.000000 31 C 3.720232 2.454768 1.437293 2.454141 3.720326 32 H 11.897018 13.224044 13.624416 12.768234 11.389809 33 H 11.069610 12.198257 12.191807 11.057866 9.804986 34 H 6.982093 8.265505 8.719605 8.012421 6.680427 35 H 8.096588 8.959490 8.839288 7.833834 6.835230 36 H 6.266233 7.331683 7.314526 6.231162 4.940462 37 H 2.906488 4.239464 5.276109 5.309145 4.312671 38 H 1.084227 2.132466 3.385101 3.876805 3.405791 39 H 2.148035 1.083917 2.158404 3.411375 3.875963 40 H 3.876770 3.411581 2.157041 1.084122 2.149600 41 H 3.396411 3.875150 3.391844 2.145784 1.083136 42 H 8.613351 9.728613 9.752130 8.669451 7.402358 43 H 8.461076 9.672593 9.920960 9.019199 7.709260 31 32 33 34 35 31 C 0.000000 32 H 15.040719 0.000000 33 H 13.485533 4.172540 0.000000 34 H 10.117870 5.542924 6.100606 0.000000 35 H 9.970566 8.045074 7.055121 4.189663 0.000000 36 H 8.633443 6.887135 4.885949 3.980604 5.085809 37 H 6.617087 9.703751 9.770615 4.963835 7.425738 38 H 4.585084 11.733005 11.271870 6.866642 8.463644 39 H 2.675183 14.026454 13.172483 9.045248 9.877768 40 H 2.674273 13.257410 11.249491 8.631747 8.003647 41 H 4.597029 10.778431 8.931128 6.284193 6.151336 42 H 11.059671 5.198846 2.571241 4.793368 6.224812 43 H 11.279283 4.798709 3.523458 4.762162 7.286358 36 37 38 39 40 36 H 0.000000 37 H 5.564105 0.000000 38 H 6.614852 2.244793 0.000000 39 H 8.329824 4.689739 2.458184 0.000000 40 H 6.554056 6.331204 4.960876 4.304930 0.000000 41 H 4.140536 4.789127 4.298516 4.959056 2.480088 42 H 2.495193 7.501079 8.841110 10.694445 8.937007 43 H 3.209057 6.960826 8.492892 10.539182 9.458438 41 42 43 41 H 0.000000 42 H 6.589273 0.000000 43 H 7.088339 1.778998 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254420 0.0636610 0.0616884 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0184111520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-11124.chk" B after Tr= -0.007431 0.012205 -0.007414 Rot= 1.000000 -0.000334 0.000221 0.000560 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 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3320 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3292 2690. Error on total polarization charges = 0.01001 SCF Done: E(RM062X) = -1754.22349554 A.U. after 11 cycles NFock= 11 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 -0.000036593 -0.000196805 -0.000712031 2 9 0.000215400 0.000018585 0.000239081 3 9 0.000345689 -0.000148389 -0.000453239 4 8 -0.000100620 0.000889339 0.003251529 5 1 0.000560611 -0.000520413 -0.001742441 6 7 0.000050039 -0.000146680 -0.000285087 7 7 0.000435663 0.000283994 -0.000416882 8 7 -0.000570216 0.000015546 0.000849240 9 7 -0.000445736 -0.000262126 0.000186131 10 7 0.000229402 0.000033227 -0.000557165 11 6 0.000802706 0.001888820 0.000175592 12 6 -0.000504500 -0.001403140 -0.001055200 13 6 -0.000159089 -0.000698415 0.000365942 14 6 -0.000735953 -0.001084731 -0.000264667 15 6 -0.000582919 0.001526513 -0.000679524 16 6 0.000012130 -0.000458389 0.000047962 17 6 -0.000110984 0.000657614 -0.000048512 18 6 0.000159557 -0.001430274 -0.000411363 19 6 0.000102400 0.001699388 -0.000014974 20 6 -0.000415438 -0.000979887 0.000621640 21 6 0.000302917 -0.000678310 0.000320736 22 6 -0.000207900 -0.000469855 0.000646977 23 6 0.000630547 0.000395505 -0.000239376 24 6 0.000178552 0.000591374 -0.000096886 25 6 0.000057649 0.000243236 0.000008959 26 6 0.000246264 0.000611369 -0.000257889 27 6 0.000213374 0.000567918 -0.000181976 28 6 0.000095335 0.000169222 -0.000016413 29 6 -0.000278856 -0.000688363 0.000153257 30 6 -0.000080970 -0.000716711 -0.000297524 31 6 -0.000496629 -0.000127727 0.001151923 32 1 0.000048267 0.000092975 -0.000108467 33 1 -0.000059966 0.000195163 -0.000160202 34 1 -0.000106782 0.000037233 0.000010193 35 1 -0.000013086 0.000103979 0.000025141 36 1 -0.000005841 0.000300106 0.000064154 37 1 -0.000003244 -0.000023035 -0.000027230 38 1 0.000034533 -0.000161334 -0.000124355 39 1 -0.000025994 0.000127439 0.000204587 40 1 -0.000061990 0.000012933 0.000167593 41 1 0.000097896 -0.000076171 -0.000301829 42 1 -0.000255041 0.000079194 -0.000187969 43 1 0.000439416 -0.000269916 0.000150565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251529 RMS 0.000595076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387119 RMS 0.000472812 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= -2.80D-05 DEPred=-1.40D-04 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.17D-01 DXMaxT set to 3.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00754 0.00997 0.01053 0.01103 0.01206 Eigenvalues --- 0.01430 0.01554 0.01574 0.01575 0.01641 Eigenvalues --- 0.01714 0.01783 0.01790 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 0.02314 0.02380 0.02442 Eigenvalues --- 0.02492 0.02512 0.02544 0.02568 0.02681 Eigenvalues --- 0.02772 0.03001 0.04494 0.05001 0.05298 Eigenvalues --- 0.06178 0.09157 0.09235 0.10995 0.12393 Eigenvalues --- 0.12902 0.15700 0.15874 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16168 0.17947 0.18555 0.20494 0.20922 Eigenvalues --- 0.22019 0.22619 0.22756 0.23036 0.23186 Eigenvalues --- 0.23487 0.23804 0.24110 0.24459 0.24554 Eigenvalues --- 0.24632 0.24940 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28932 0.30161 0.30393 0.31156 Eigenvalues --- 0.31455 0.32677 0.33468 0.34160 0.34565 Eigenvalues --- 0.34902 0.34983 0.35049 0.35224 0.35299 Eigenvalues --- 0.35392 0.35435 0.35450 0.35493 0.35627 Eigenvalues --- 0.35828 0.35936 0.35959 0.35976 0.38268 Eigenvalues --- 0.39972 0.41880 0.42498 0.45654 0.46091 Eigenvalues --- 0.46642 0.47124 0.47861 0.48381 0.48798 Eigenvalues --- 0.49498 0.50337 0.52111 0.53213 0.54173 Eigenvalues --- 0.55186 0.55933 0.57183 0.58654 0.61349 Eigenvalues --- 0.63991 0.64563 1.29527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.07926513D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71680 0.59920 -0.31600 Iteration 1 RMS(Cart)= 0.02085550 RMS(Int)= 0.00010993 Iteration 2 RMS(Cart)= 0.00023213 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29635 -0.00026 0.00004 -0.00033 -0.00029 3.29606 R2 3.23869 0.00014 -0.00027 0.00032 0.00005 3.23874 R3 2.53595 -0.00026 0.00068 -0.00043 0.00025 2.53620 R4 2.54838 0.00046 -0.00040 0.00034 -0.00006 2.54832 R5 1.84485 0.00189 -0.00102 0.00165 0.00063 1.84548 R6 2.60894 -0.00066 0.00026 -0.00084 -0.00059 2.60835 R7 2.56294 -0.00137 0.00066 -0.00128 -0.00062 2.56232 R8 2.50018 -0.00086 0.00153 -0.00181 -0.00028 2.49989 R9 2.55272 -0.00056 0.00091 -0.00164 -0.00073 2.55198 R10 2.49523 0.00064 -0.00035 0.00069 0.00035 2.49557 R11 2.53315 0.00070 -0.00091 0.00111 0.00020 2.53335 R12 2.74950 0.00091 0.00071 0.00007 0.00078 2.75028 R13 2.45820 -0.00025 0.00030 -0.00026 0.00004 2.45824 R14 2.60570 -0.00102 0.00096 -0.00168 -0.00072 2.60498 R15 2.18882 -0.00054 0.00021 -0.00028 -0.00007 2.18875 R16 2.04142 0.00000 0.00007 -0.00016 -0.00008 2.04133 R17 2.04124 0.00010 -0.00008 0.00011 0.00003 2.04127 R18 2.86533 0.00044 0.00077 -0.00069 0.00008 2.86541 R19 2.05449 -0.00006 -0.00068 0.00075 0.00007 2.05456 R20 2.06475 0.00051 -0.00052 0.00089 0.00037 2.06512 R21 2.93774 0.00024 0.00153 -0.00064 0.00090 2.93864 R22 2.78136 -0.00015 -0.00080 0.00046 -0.00033 2.78103 R23 2.80569 -0.00009 -0.00036 -0.00004 -0.00041 2.80528 R24 2.78637 -0.00026 0.00058 -0.00165 -0.00107 2.78530 R25 2.97440 0.00075 -0.00017 0.00111 0.00093 2.97533 R26 2.54348 -0.00004 0.00005 -0.00010 -0.00004 2.54343 R27 2.04654 -0.00001 0.00005 -0.00012 -0.00007 2.04647 R28 2.75297 -0.00046 -0.00039 -0.00014 -0.00053 2.75244 R29 2.53768 0.00025 0.00041 0.00020 0.00061 2.53830 R30 2.05616 0.00008 -0.00008 0.00011 0.00003 2.05618 R31 2.51315 0.00048 0.00045 0.00027 0.00072 2.51387 R32 2.79303 -0.00031 0.00004 -0.00028 -0.00024 2.79279 R33 2.05059 0.00024 -0.00024 0.00038 0.00014 2.05072 R34 2.58525 0.00011 -0.00004 0.00016 0.00012 2.58537 R35 2.04105 0.00001 -0.00000 -0.00005 -0.00005 2.04100 R36 2.78771 -0.00005 0.00010 -0.00008 0.00003 2.78774 R37 2.64913 -0.00042 0.00046 -0.00066 -0.00021 2.64892 R38 2.64852 -0.00080 0.00072 -0.00132 -0.00060 2.64793 R39 2.61805 0.00038 -0.00033 0.00066 0.00033 2.61837 R40 2.04889 0.00017 -0.00025 0.00031 0.00006 2.04895 R41 2.64697 -0.00056 0.00050 -0.00089 -0.00039 2.64658 R42 2.04831 0.00008 -0.00013 0.00013 0.00001 2.04831 R43 2.64443 -0.00028 0.00027 -0.00047 -0.00019 2.64424 R44 2.71609 0.00056 -0.00059 0.00100 0.00042 2.71651 R45 2.61987 0.00056 -0.00043 0.00088 0.00045 2.62032 R46 2.04869 0.00004 -0.00010 0.00005 -0.00004 2.04865 R47 2.04683 0.00021 -0.00027 0.00042 0.00016 2.04699 A1 1.55592 -0.00079 0.00132 -0.00225 -0.00092 1.55500 A2 1.87298 -0.00007 0.00197 -0.00256 -0.00059 1.87239 A3 1.79691 -0.00086 0.00265 -0.00479 -0.00215 1.79477 A4 1.79597 -0.00012 0.00250 -0.00323 -0.00072 1.79525 A5 1.91353 -0.00110 -0.00031 -0.00042 -0.00073 1.91280 A6 2.09460 0.00239 0.00165 0.00082 0.00247 2.09707 A7 2.27502 -0.00128 -0.00132 -0.00042 -0.00174 2.27328 A8 1.94966 -0.00008 0.00010 -0.00044 -0.00033 1.94932 A9 1.99637 0.00084 -0.00336 0.00518 0.00183 1.99819 A10 2.16146 -0.00057 0.00205 -0.00322 -0.00117 2.16029 A11 2.12536 -0.00027 0.00130 -0.00196 -0.00066 2.12470 A12 1.92198 0.00125 -0.00148 0.00325 0.00177 1.92374 A13 2.21959 -0.00080 0.00156 -0.00280 -0.00124 2.21835 A14 2.14162 -0.00044 -0.00007 -0.00045 -0.00053 2.14109 A15 1.92364 0.00236 0.00035 0.00257 0.00291 1.92656 A16 1.89163 -0.00147 -0.00089 -0.00325 -0.00415 1.88748 A17 1.90113 -0.00003 0.00127 0.00143 0.00269 1.90382 A18 1.96508 -0.00090 0.00029 -0.00318 -0.00289 1.96219 A19 1.87220 -0.00027 0.00017 0.00159 0.00175 1.87395 A20 1.90934 0.00036 -0.00114 0.00106 -0.00008 1.90926 A21 1.98140 0.00076 0.00112 0.00065 0.00178 1.98319 A22 2.00407 0.00039 -0.00298 0.00525 0.00229 2.00635 A23 2.00135 -0.00030 0.00014 -0.00148 -0.00133 2.00002 A24 2.12075 -0.00090 0.00409 -0.00666 -0.00257 2.11818 A25 2.10467 -0.00059 -0.00305 0.00165 -0.00140 2.10327 A26 2.03829 0.00015 -0.00077 0.00178 0.00101 2.03930 A27 2.14894 -0.00020 0.00279 -0.00526 -0.00247 2.14647 A28 1.94133 0.00007 -0.00077 0.00134 0.00057 1.94190 A29 2.07581 -0.00006 -0.00177 0.00165 -0.00012 2.07569 A30 2.10682 0.00013 0.00131 -0.00043 0.00088 2.10770 A31 2.10256 -0.00032 0.00075 -0.00162 -0.00087 2.10168 A32 2.08253 0.00026 -0.00077 0.00143 0.00066 2.08320 A33 2.09803 0.00006 0.00002 0.00019 0.00021 2.09824 A34 2.11212 -0.00024 0.00034 -0.00102 -0.00068 2.11144 A35 2.07513 -0.00002 0.00011 -0.00024 -0.00014 2.07499 A36 2.07962 0.00026 -0.00026 0.00095 0.00070 2.08032 A37 2.00290 0.00058 -0.00054 0.00197 0.00142 2.00431 A38 2.07120 -0.00021 0.00058 -0.00104 -0.00049 2.07071 A39 2.18784 -0.00036 0.00081 -0.00169 -0.00091 2.18693 A40 2.17314 -0.00111 0.00011 -0.00249 -0.00237 2.17078 A41 2.06573 -0.00047 0.00180 -0.00321 -0.00141 2.06432 A42 2.13629 -0.00016 -0.00188 0.00161 -0.00028 2.13602 A43 2.07044 0.00061 -0.00005 0.00147 0.00141 2.07186 A44 2.18260 0.00012 -0.00043 0.00029 -0.00014 2.18246 A45 2.03100 -0.00016 -0.00081 0.00122 0.00041 2.03141 A46 2.13294 0.00045 -0.00177 0.00197 0.00020 2.13314 A47 1.94087 -0.00049 0.00125 -0.00248 -0.00123 1.93964 A48 1.94761 0.00006 0.00086 -0.00062 0.00024 1.94785 A49 1.99080 0.00066 -0.00099 0.00187 0.00089 1.99169 A50 2.19290 -0.00028 -0.00006 -0.00024 -0.00030 2.19260 A51 2.09941 -0.00038 0.00107 -0.00166 -0.00059 2.09882 A52 1.93022 0.00050 -0.00106 0.00181 0.00076 1.93098 A53 2.10171 -0.00028 0.00039 -0.00111 -0.00072 2.10099 A54 2.25125 -0.00022 0.00066 -0.00070 -0.00004 2.25121 A55 1.99804 -0.00029 0.00070 -0.00108 -0.00038 1.99766 A56 2.07935 -0.00018 0.00046 -0.00064 -0.00017 2.07918 A57 2.20577 0.00047 -0.00115 0.00170 0.00055 2.20632 A58 2.11463 0.00040 -0.00099 0.00143 0.00045 2.11508 A59 2.08824 -0.00014 0.00042 -0.00056 -0.00013 2.08811 A60 2.08031 -0.00026 0.00056 -0.00087 -0.00031 2.08000 A61 2.10586 0.00021 -0.00035 0.00058 0.00022 2.10608 A62 2.10186 -0.00022 0.00057 -0.00079 -0.00022 2.10164 A63 2.07543 0.00001 -0.00022 0.00021 -0.00001 2.07543 A64 2.08604 0.00023 -0.00055 0.00074 0.00018 2.08623 A65 2.10139 0.00012 -0.00051 0.00071 0.00020 2.10159 A66 2.09575 -0.00035 0.00107 -0.00145 -0.00038 2.09536 A67 2.10234 -0.00058 0.00121 -0.00170 -0.00049 2.10185 A68 2.09005 0.00012 -0.00055 0.00065 0.00010 2.09015 A69 2.09080 0.00046 -0.00066 0.00105 0.00038 2.09118 A70 2.08570 0.00038 -0.00085 0.00117 0.00032 2.08602 A71 2.09523 -0.00037 0.00107 -0.00142 -0.00035 2.09488 A72 2.10226 -0.00001 -0.00022 0.00025 0.00003 2.10229 A73 2.10610 0.00001 -0.00001 0.00009 0.00007 2.10617 A74 2.07979 -0.00026 0.00090 -0.00122 -0.00032 2.07948 A75 2.09729 0.00025 -0.00088 0.00113 0.00024 2.09754 A76 3.13521 0.00058 0.00384 0.00594 0.00978 3.14499 A77 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D1 0.01254 -0.00015 -0.00531 0.00483 -0.00048 0.01206 D2 3.14083 -0.00011 -0.00289 0.00219 -0.00071 3.14012 D3 -0.01403 0.00015 0.00509 -0.00454 0.00055 -0.01348 D4 3.12685 0.00003 0.00264 -0.00273 -0.00008 3.12677 D5 -0.87690 -0.00002 -0.00114 0.00004 -0.00110 -0.87801 D6 1.67202 0.00004 0.00367 -0.00352 0.00017 1.67219 D7 2.89013 0.00039 0.00249 -0.00173 0.00074 2.89087 D8 -0.00635 -0.00007 0.00012 -0.00092 -0.00081 -0.00715 D9 3.13447 0.00000 0.00133 -0.00176 -0.00044 3.13403 D10 0.00571 0.00002 -0.00261 0.00368 0.00107 0.00677 D11 -3.13654 0.00012 -0.00213 0.00286 0.00072 -3.13582 D12 -0.00044 -0.00007 -0.00387 0.00434 0.00047 0.00004 D13 3.13370 -0.00007 -0.00184 0.00158 -0.00027 3.13344 D14 0.00429 0.00009 0.00232 -0.00210 0.00022 0.00451 D15 -3.13654 0.00002 0.00114 -0.00127 -0.00014 -3.13668 D16 -0.00352 0.00003 0.00425 -0.00528 -0.00102 -0.00454 D17 3.13869 -0.00006 0.00382 -0.00451 -0.00069 3.13800 D18 -3.13665 0.00001 0.00194 -0.00215 -0.00021 -3.13685 D19 0.00557 -0.00008 0.00150 -0.00137 0.00012 0.00569 D20 -0.84378 -0.00058 -0.00150 -0.00028 -0.00179 -0.84556 D21 -3.00145 0.00000 -0.00150 0.00418 0.00269 -2.99876 D22 1.20581 0.00043 -0.00033 0.00397 0.00364 1.20945 D23 2.28861 -0.00058 0.00101 -0.00370 -0.00269 2.28592 D24 0.13094 0.00000 0.00102 0.00077 0.00178 0.13272 D25 -1.94499 0.00043 0.00218 0.00055 0.00274 -1.94226 D26 -0.00728 0.00011 0.00394 -0.00367 0.00027 -0.00701 D27 -3.13635 0.00007 0.00168 -0.00120 0.00048 -3.13587 D28 -0.00400 0.00001 0.00013 0.00004 0.00017 -0.00383 D29 -3.13801 -0.00002 -0.00182 0.00210 0.00028 -3.13774 D30 1.16785 0.00142 0.01995 0.00580 0.02575 1.19360 D31 -1.33692 0.00082 0.01751 0.00489 0.02242 -1.31450 D32 -2.63997 0.00115 0.01749 0.00643 0.02392 -2.61606 D33 -3.00095 0.00060 0.01926 0.00129 0.02054 -2.98041 D34 0.77747 -0.00001 0.01681 0.00038 0.01721 0.79467 D35 -0.52558 0.00032 0.01680 0.00192 0.01871 -0.50688 D36 -0.89955 0.00031 0.01813 0.00173 0.01985 -0.87970 D37 2.87886 -0.00029 0.01568 0.00082 0.01652 2.89538 D38 1.57581 0.00004 0.01567 0.00236 0.01802 1.59382 D39 -0.03731 -0.00019 0.00324 -0.00481 -0.00157 -0.03889 D40 -2.55869 -0.00027 0.00134 -0.00158 -0.00025 -2.55894 D41 2.45987 0.00053 0.00711 -0.00550 0.00160 2.46148 D42 -0.06150 0.00046 0.00520 -0.00228 0.00293 -0.05858 D43 0.07983 -0.00016 0.00197 -0.00485 -0.00289 0.07694 D44 2.66558 -0.00014 0.00142 -0.00312 -0.00171 2.66387 D45 -2.38847 -0.00026 0.00412 -0.00626 -0.00214 -2.39061 D46 0.19729 -0.00023 0.00357 -0.00453 -0.00096 0.19633 D47 -2.89878 0.00004 -0.00313 0.00549 0.00237 -2.89642 D48 0.25521 0.00006 -0.00289 0.00568 0.00280 0.25800 D49 -0.30661 0.00000 -0.00020 0.00030 0.00011 -0.30650 D50 2.84738 0.00002 0.00004 0.00049 0.00054 2.84792 D51 2.26298 0.00028 -0.00168 0.00425 0.00257 2.26555 D52 -0.86622 0.00030 -0.00144 0.00444 0.00300 -0.86322 D53 0.10581 0.00032 0.00320 -0.00222 0.00097 0.10678 D54 3.09446 0.00016 0.00204 -0.00305 -0.00101 3.09345 D55 -2.44547 0.00022 0.00148 0.00055 0.00202 -2.44345 D56 0.54318 0.00006 0.00031 -0.00028 0.00004 0.54322 D57 1.27972 0.00001 0.00416 -0.00427 -0.00012 1.27960 D58 -2.01481 -0.00015 0.00299 -0.00510 -0.00210 -2.01691 D59 -0.19146 0.00015 -0.00060 0.00190 0.00130 -0.19015 D60 -2.55294 0.00015 -0.00155 0.00378 0.00224 -2.55070 D61 2.32291 0.00043 -0.00305 0.00690 0.00386 2.32677 D62 -0.03857 0.00043 -0.00399 0.00879 0.00479 -0.03378 D63 3.13301 0.00016 -0.00187 0.00369 0.00182 3.13483 D64 -0.20385 0.00017 -0.00078 0.00189 0.00110 -0.20275 D65 -0.02109 0.00014 -0.00212 0.00351 0.00139 -0.01970 D66 2.92523 0.00015 -0.00103 0.00170 0.00067 2.92591 D67 -2.81626 -0.00004 0.00257 -0.00498 -0.00241 -2.81867 D68 0.53349 -0.00002 -0.00129 -0.00112 -0.00242 0.53107 D69 0.51644 -0.00002 0.00148 -0.00312 -0.00165 0.51479 D70 -2.41700 0.00000 -0.00238 0.00073 -0.00165 -2.41865 D71 -0.28150 0.00004 -0.00133 0.00302 0.00167 -0.27982 D72 2.63591 0.00005 0.00277 -0.00100 0.00177 2.63768 D73 2.72334 -0.00020 -0.00050 -0.00237 -0.00289 2.72045 D74 -0.25880 -0.00001 0.00033 -0.00106 -0.00073 -0.25952 D75 -0.14676 -0.00008 -0.00325 0.00626 0.00301 -0.14375 D76 2.98076 -0.00003 -0.00071 0.00349 0.00279 2.98355 D77 1.16932 0.00017 -0.00338 0.00672 0.00334 1.17266 D78 -1.98634 0.00022 -0.00084 0.00396 0.00312 -1.98323 D79 -2.75499 -0.00004 -0.00229 0.00411 0.00183 -2.75317 D80 0.37252 0.00000 0.00025 0.00135 0.00160 0.37413 D81 0.01336 -0.00012 -0.00412 0.00359 -0.00053 0.01283 D82 -3.13646 -0.00009 -0.00199 0.00135 -0.00065 -3.13710 D83 -3.12744 0.00001 -0.00141 0.00159 0.00017 -3.12727 D84 0.00593 0.00003 0.00072 -0.00066 0.00006 0.00598 D85 -3.01589 0.00002 0.00106 -0.00114 -0.00009 -3.01598 D86 0.12663 0.00001 0.00093 -0.00118 -0.00025 0.12638 D87 0.13427 -0.00001 -0.00116 0.00120 0.00004 0.13431 D88 -3.00639 -0.00002 -0.00129 0.00116 -0.00013 -3.00652 D89 -3.13326 -0.00001 0.00003 -0.00015 -0.00013 -3.13339 D90 0.01675 0.00000 -0.00030 0.00037 0.00007 0.01682 D91 0.00740 -0.00000 0.00015 -0.00012 0.00004 0.00743 D92 -3.12577 0.00002 -0.00017 0.00041 0.00023 -3.12554 D93 3.13496 0.00001 0.00012 -0.00003 0.00009 3.13505 D94 -0.00521 0.00001 0.00008 0.00003 0.00011 -0.00510 D95 -0.00572 -0.00000 -0.00000 -0.00007 -0.00007 -0.00579 D96 3.13730 -0.00000 -0.00004 -0.00001 -0.00005 3.13724 D97 -0.00384 -0.00000 -0.00010 0.00007 -0.00003 -0.00387 D98 -3.14134 0.00001 -0.00025 0.00036 0.00012 -3.14123 D99 3.12945 -0.00002 0.00022 -0.00045 -0.00022 3.12923 D100 -0.00805 -0.00001 0.00007 -0.00015 -0.00008 -0.00813 D101 -0.00146 0.00000 -0.00009 0.00015 0.00006 -0.00141 D102 -3.14031 0.00000 0.00004 -0.00006 -0.00001 -3.14032 D103 3.13605 -0.00001 0.00005 -0.00014 -0.00009 3.13596 D104 -0.00279 -0.00001 0.00019 -0.00034 -0.00016 -0.00295 D105 0.00312 -0.00001 0.00024 -0.00033 -0.00009 0.00303 D106 -3.13997 -0.00000 0.00010 -0.00009 0.00001 -3.13996 D107 -3.14123 -0.00000 0.00010 -0.00012 -0.00002 -3.14125 D108 -0.00114 0.00000 -0.00004 0.00012 0.00008 -0.00105 D109 0.00052 0.00000 -0.00019 0.00028 0.00010 0.00062 D110 3.14068 0.00001 -0.00015 0.00023 0.00008 3.14076 D111 -3.13957 -0.00000 -0.00005 0.00005 -0.00001 -3.13957 D112 0.00059 0.00000 -0.00001 -0.00001 -0.00002 0.00057 Item Value Threshold Converged? Maximum Force 0.002387 0.000002 NO RMS Force 0.000473 0.000001 NO Maximum Displacement 0.138890 0.000006 NO RMS Displacement 0.020858 0.000004 NO Predicted change in Energy=-1.007668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584801 5.336177 7.268124 2 9 0 -1.132198 7.951517 3.833701 3 9 0 3.866042 9.610283 3.810086 4 8 0 3.100128 5.637245 4.902096 5 1 0 3.271094 5.384383 3.974438 6 7 0 5.302864 7.408789 0.962204 7 7 0 4.406588 6.011836 2.482784 8 7 0 4.969874 7.075294 3.095548 9 7 0 2.040278 7.555755 8.474147 10 7 0 -0.337323 9.374738 15.478397 11 6 0 4.628389 6.257722 1.204374 12 6 0 5.495207 7.897625 2.176318 13 6 0 4.929266 7.189478 4.545879 14 6 0 3.522908 6.942143 5.055951 15 6 0 2.407372 8.015201 4.906487 16 6 0 1.047059 7.525537 4.569610 17 6 0 0.098976 8.383108 4.148621 18 6 0 0.333344 9.815712 4.267772 19 6 0 1.622959 10.184383 4.195775 20 6 0 2.651080 9.351778 4.334997 21 6 0 3.047106 7.599369 6.283731 22 6 0 2.263432 6.940868 7.349733 23 6 0 0.957329 5.550585 8.848520 24 6 0 1.300903 6.779852 9.341070 25 6 0 0.948546 7.321563 10.667204 26 6 0 0.329752 6.520945 11.637256 27 6 0 -0.005322 7.043429 12.876037 28 6 0 0.282613 8.384163 13.160567 29 6 0 0.905704 9.193551 12.204217 30 6 0 1.234553 8.660057 10.967308 31 6 0 -0.061488 8.930799 14.444790 32 1 0 4.291622 5.584614 0.429517 33 1 0 5.996626 8.818438 2.436128 34 1 0 0.820225 6.472091 4.677161 35 1 0 -0.485272 10.452560 4.596746 36 1 0 3.672886 8.392564 6.679827 37 1 0 0.377798 4.768693 9.316815 38 1 0 0.112769 5.478673 11.431824 39 1 0 -0.483408 6.420468 13.623189 40 1 0 1.126960 10.230121 12.431900 41 1 0 1.716428 9.277198 10.218779 42 1 0 5.302282 8.173621 4.818607 43 1 0 5.574249 6.423076 4.982765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.100720 0.000000 3 F 5.952316 5.266352 0.000000 4 O 2.825765 4.940638 4.190960 0.000000 5 H 3.700577 5.098918 4.270739 0.976584 0.000000 6 N 7.608175 7.067536 3.875753 4.849037 4.159311 7 N 5.596291 6.022084 3.873338 2.774928 1.976886 8 N 5.647445 6.208697 2.855727 2.971120 2.552937 9 N 2.566802 5.635154 5.413683 4.190885 5.145595 10 N 9.349498 11.758245 12.404565 11.732138 12.699790 11 C 6.847024 6.554897 4.313998 4.048916 3.205968 12 C 6.912219 6.831714 2.873426 4.274995 3.807401 13 C 4.693697 6.150548 2.744473 2.425297 2.516833 14 C 3.350983 4.917595 2.964607 1.380280 1.913033 15 C 3.664849 3.699119 2.423654 2.476813 2.921632 16 C 3.516310 2.339269 3.587438 2.809143 3.144059 17 C 4.606817 1.342100 3.976349 4.136956 4.368641 18 C 5.534843 2.410696 3.568141 5.051440 5.324763 19 C 5.739851 3.564783 2.347289 4.832948 5.079896 20 C 5.085787 4.065122 1.348514 3.784310 4.031705 21 C 2.868693 4.857287 3.291406 2.400346 3.207673 22 C 1.744199 4.991412 4.714153 2.896623 3.851057 23 C 1.713868 5.939613 7.094194 4.491477 5.397945 24 C 2.542026 6.133831 6.721835 4.924150 5.884702 25 C 3.987521 7.170990 7.795518 6.379868 7.344386 26 C 4.697673 8.067174 9.127648 7.336095 8.286256 27 C 6.073869 9.157418 10.186641 8.672076 9.629423 28 C 6.760680 9.443479 10.088400 9.148021 10.115071 29 C 6.301231 8.704093 8.910595 8.413310 9.371985 30 C 4.985459 7.549296 7.684627 7.028838 7.986098 31 C 8.193663 10.709837 11.357117 10.578579 11.546057 32 H 7.359018 6.827043 5.274029 4.628864 3.694325 33 H 7.412052 7.316071 2.655968 4.958900 4.646252 34 H 2.930524 2.590768 4.458370 2.438344 2.771947 35 H 6.131789 2.693689 4.501355 6.011289 6.339083 36 H 3.748025 5.602123 3.123389 3.328688 4.065676 37 H 2.444592 6.517284 8.119908 5.258822 6.106654 38 H 4.418549 8.086802 9.447124 7.182396 8.099167 39 H 6.770526 9.929708 11.197751 9.461112 10.405198 40 H 7.129157 9.177409 9.067659 9.038023 9.980338 41 H 4.924970 7.116271 6.767801 6.590220 7.520823 42 H 5.279288 6.513210 2.268017 3.360009 3.552210 43 H 4.724395 6.973730 3.801505 2.597174 2.720317 6 7 8 9 10 6 N 0.000000 7 N 2.250989 0.000000 8 N 2.184778 1.350450 0.000000 9 N 8.191175 6.624164 6.143509 0.000000 10 N 15.697022 14.237267 13.667068 7.617165 0.000000 11 C 1.355920 1.320601 2.088438 7.825139 15.431196 12 C 1.322887 2.198912 1.340591 7.191388 14.599506 13 C 3.609764 2.432364 1.455385 4.889960 12.330137 14 C 4.488292 2.875335 2.440210 3.776079 11.377446 15 C 4.930413 3.726214 3.275567 3.615805 11.006679 16 C 5.580223 4.234687 4.214743 4.028995 11.150681 17 C 6.179239 5.191673 5.152183 4.812831 11.381455 18 C 6.435541 5.852091 5.511933 5.070958 11.239322 19 C 5.630418 5.300291 4.698805 5.038681 11.480234 20 C 4.709871 4.203298 3.477846 4.553169 11.537177 21 C 5.783028 4.337701 3.759814 2.411126 9.957318 22 C 7.089261 5.398464 5.043906 1.300842 8.874842 23 C 9.194051 7.254843 7.177879 2.309468 7.762444 24 C 9.306806 7.567775 7.249495 1.378498 6.861778 25 C 10.637420 8.980990 8.576812 2.460940 5.386702 26 C 11.810031 10.034149 9.736468 3.741923 4.831510 27 C 13.047978 11.337938 10.973220 4.880941 3.509630 28 C 13.227030 11.689746 11.179810 5.073280 2.595746 29 C 12.202592 10.811372 10.196683 4.228837 3.506878 30 C 10.872852 9.437268 8.855998 2.843330 4.830268 31 C 14.590164 13.098612 12.552402 6.477402 1.158236 32 H 2.152669 2.100390 3.128877 8.583124 16.194473 33 H 2.154267 3.226052 2.127816 7.328351 14.509623 34 H 5.896809 4.229554 4.481622 4.132791 11.244198 35 H 7.481775 6.936798 6.589244 5.459315 10.935900 36 H 6.026263 4.880712 4.032919 2.566173 9.719119 37 H 10.051165 8.029978 8.069185 3.352856 7.726069 38 H 11.843790 9.940144 9.779272 4.096024 5.635305 39 H 13.955581 12.173236 11.874271 5.845554 3.491539 40 H 12.528049 11.293131 10.577731 4.863146 3.486682 41 H 10.101368 8.817322 8.134722 2.472243 5.647211 42 H 3.931514 3.306305 2.070205 4.938158 12.119363 43 H 4.148516 2.789705 2.086204 5.095259 12.402309 11 12 13 14 15 11 C 0.000000 12 C 2.094118 0.000000 13 C 3.482003 2.537041 0.000000 14 C 4.065116 3.618729 1.516309 0.000000 15 C 4.661253 4.123393 2.678022 1.555060 0.000000 16 C 5.075244 5.064812 3.896798 2.589731 1.484490 17 C 5.805294 5.765846 4.991420 3.823996 2.457318 18 C 6.363263 5.890507 5.300655 4.364853 2.819821 19 C 5.779253 4.929683 4.474784 3.855105 2.413663 20 C 4.825322 3.855322 3.148038 2.661992 1.473917 21 C 5.486377 4.790928 2.594353 1.471658 1.574477 22 C 6.620056 6.174461 3.876864 2.616814 2.672894 23 C 8.509389 8.403524 6.080706 4.785625 4.869968 24 C 8.806282 8.377068 6.027161 4.829688 4.734542 25 C 10.208729 9.648788 7.303027 6.185261 5.982907 26 C 11.286833 10.866762 8.478803 7.327156 7.200872 27 C 12.582381 12.061071 9.683131 8.579767 8.383267 28 C 12.897987 12.168055 9.860604 8.846679 8.531153 29 C 11.978064 11.104131 8.880063 7.938281 7.543235 30 C 10.611513 9.798774 7.553030 6.567490 6.206843 31 C 14.298563 13.507765 11.221777 10.244654 9.895091 32 H 1.080227 3.138463 4.463923 4.882387 5.431519 33 H 3.153816 1.080194 2.871204 4.062418 4.430644 34 H 5.158325 5.490156 4.173260 2.769283 2.225492 35 H 7.433329 6.939185 6.321986 5.347841 3.795267 36 H 5.954084 4.883380 2.753115 2.182473 2.211032 37 H 9.278817 9.325491 7.024094 5.724558 5.840375 38 H 11.207072 10.976627 8.575648 7.377163 7.367442 39 H 13.430708 12.998333 10.596508 9.472078 9.320981 40 H 12.413593 11.388550 9.267814 8.423537 7.948407 41 H 9.942647 8.992417 6.845633 5.947322 5.503679 42 H 4.145778 2.663659 1.087225 2.176935 2.900573 43 H 3.898490 3.171228 1.092815 2.117259 3.545389 16 17 18 19 20 16 C 0.000000 17 C 1.345928 0.000000 18 C 2.417726 1.456530 0.000000 19 C 2.746066 2.359946 1.343209 0.000000 20 C 2.441942 2.736109 2.364668 1.330281 0.000000 21 C 2.635119 3.723495 4.042372 3.615253 2.650536 22 C 3.090386 4.124566 4.635564 4.569250 3.879612 23 C 4.713550 5.554189 6.289986 6.600242 6.139198 24 C 4.836043 5.565661 5.990907 6.178075 5.787793 25 C 6.101800 6.658872 6.895794 7.108443 6.864200 26 C 7.174632 7.720140 8.072471 8.394570 8.168548 27 C 8.386695 8.830255 9.049998 9.373571 9.237657 28 C 8.667534 9.013816 9.007424 9.241472 9.188939 29 C 7.815976 8.136354 7.981343 8.101318 8.062010 30 C 6.500217 6.918144 6.857951 6.951840 6.817080 31 C 10.036075 10.311974 10.223045 10.461890 10.475837 32 H 5.606670 6.264310 6.949990 6.516467 5.668833 33 H 5.542703 6.156657 6.035084 4.908271 3.883662 34 H 1.082944 2.109867 3.403594 3.828476 3.429533 35 H 3.303973 2.196541 1.088086 2.162715 3.334207 36 H 3.478465 4.379490 4.358429 3.685557 2.731741 37 H 5.530285 6.312842 7.139133 7.556797 7.140798 38 H 7.221670 7.840981 8.377481 8.762693 8.474014 39 H 9.248286 9.693222 9.985919 10.367255 10.231720 40 H 8.314851 8.548738 8.213071 8.251173 8.285787 41 H 5.952266 6.345263 6.133302 6.091658 5.958022 42 H 4.311489 5.250444 5.262151 4.238927 2.941225 43 H 4.677774 5.875043 6.283970 5.511758 4.188295 21 22 23 24 25 21 C 0.000000 22 C 1.477880 0.000000 23 C 3.891379 2.425934 0.000000 24 C 3.614990 2.217614 1.368118 0.000000 25 C 4.867851 3.588798 2.538514 1.475208 0.000000 26 C 6.099774 4.722109 3.018692 2.506519 1.401747 27 C 7.285937 5.974763 4.401837 3.777789 2.422016 28 C 7.453133 6.306547 5.203667 4.266062 2.790957 29 C 6.494550 5.521234 4.953238 3.765599 2.422516 30 C 5.132864 4.135341 3.772920 2.486809 1.401223 31 C 8.833966 7.726895 6.616802 5.703564 4.228471 32 H 6.315052 7.337736 9.055290 9.475693 10.908867 33 H 4.998984 6.450234 8.785907 8.595573 9.771098 34 H 2.968303 3.073311 4.274133 4.698704 6.051338 35 H 4.843998 5.240829 6.647409 6.260017 6.979214 36 H 1.085196 2.131374 4.489358 3.912718 4.946540 37 H 4.933309 3.484735 1.080051 2.213023 2.943883 38 H 6.293691 4.840127 2.718807 2.734224 2.163195 39 H 8.229336 6.868202 5.062596 4.652898 3.405923 40 H 6.957571 6.159478 5.896392 4.635498 3.406713 41 H 4.480001 3.740197 4.042460 2.679509 2.148310 42 H 2.749941 4.142570 6.480675 6.197282 7.340785 43 H 3.076138 4.102700 6.084509 6.114213 7.383580 26 27 28 29 30 26 C 0.000000 27 C 1.385584 0.000000 28 C 2.407131 1.400511 0.000000 29 C 2.792129 2.429883 1.399269 0.000000 30 C 2.417291 2.791777 2.406801 1.386616 0.000000 31 C 3.720580 2.454854 1.437514 2.454519 3.721009 32 H 11.924200 13.247933 13.637787 12.772331 11.395132 33 H 11.047746 12.172334 12.159446 11.021514 9.771563 34 H 6.977527 8.260116 8.712819 8.004388 6.672691 35 H 8.104976 8.966559 8.843468 7.835403 6.837757 36 H 6.265430 7.330921 7.313960 6.230391 4.939587 37 H 2.908117 4.241375 5.277794 5.309910 4.312872 38 H 1.084258 2.132642 3.385155 3.876294 3.405199 39 H 2.148314 1.083920 2.157986 3.410732 3.875674 40 H 3.876207 3.410912 2.156719 1.084099 2.149816 41 H 3.395862 3.874941 3.392264 2.146215 1.083219 42 H 8.599499 9.714431 9.738054 8.655484 7.388475 43 H 8.473286 9.686082 9.935981 9.034391 7.723457 31 32 33 34 35 31 C 0.000000 32 H 15.052388 0.000000 33 H 13.450700 4.170269 0.000000 34 H 10.110848 5.557039 6.109230 0.000000 35 H 9.973932 7.992584 7.025214 4.189859 0.000000 36 H 8.633070 6.879955 4.856965 3.979518 5.086560 37 H 6.619080 9.745143 9.762967 4.962228 7.438433 38 H 4.585358 11.769655 11.255947 6.863880 8.474402 39 H 2.674847 14.056050 13.148818 9.040661 9.886073 40 H 2.674392 13.253415 11.208120 8.622810 8.002400 41 H 4.597842 10.774806 8.893829 6.275455 6.151115 42 H 11.045667 5.195046 2.564002 4.796253 6.224032 43 H 11.295137 4.804187 3.521579 4.764088 7.287218 36 37 38 39 40 36 H 0.000000 37 H 5.562712 0.000000 38 H 6.614127 2.246680 0.000000 39 H 8.329119 4.692003 2.458554 0.000000 40 H 6.553221 6.331839 4.960342 4.304173 0.000000 41 H 4.139382 4.788746 4.297906 4.958850 2.480613 42 H 2.483346 7.488522 8.827708 10.680282 8.923270 43 H 3.220882 6.965922 8.503530 10.552352 9.474259 41 42 43 41 H 0.000000 42 H 6.575567 0.000000 43 H 7.102438 1.779135 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3263041 0.0636424 0.0617313 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.9474501013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-11124.chk" B after Tr= 0.013948 -0.013729 0.009350 Rot= 1.000000 0.000322 -0.000060 -0.000526 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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1166 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1846 684. Error on total polarization charges = 0.01002 SCF Done: E(RM062X) = -1754.22358701 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 -0.000063823 -0.000031595 -0.000394847 2 9 0.000296578 0.000117140 0.000184320 3 9 0.000128766 0.000551513 -0.000119674 4 8 0.000419298 0.000370795 0.001063028 5 1 0.000058947 -0.000164279 -0.001048655 6 7 -0.000130832 -0.000047557 0.000446374 7 7 -0.000007273 -0.000102055 0.000248101 8 7 -0.000294415 -0.000214668 0.000645542 9 7 -0.000328694 -0.000259795 -0.000022153 10 7 0.000066430 -0.000298540 -0.000384449 11 6 0.000307972 0.000788260 0.000015191 12 6 0.000281670 -0.000753797 -0.000850438 13 6 -0.000121995 -0.000136045 -0.000216803 14 6 -0.000316803 -0.000602161 -0.000017781 15 6 -0.000431071 0.000803255 -0.000538520 16 6 0.000161827 -0.000347401 0.000054715 17 6 -0.000277714 0.000445736 -0.000073345 18 6 0.000225395 -0.001142784 -0.000216149 19 6 0.000163393 0.001168092 -0.000028621 20 6 -0.000691469 -0.000634006 0.000427983 21 6 0.000284471 -0.000315649 0.000282950 22 6 -0.000114580 -0.000242266 0.000438705 23 6 0.000439130 0.000236404 -0.000122061 24 6 0.000057393 0.000370002 -0.000037815 25 6 0.000021612 0.000072524 0.000027199 26 6 0.000158892 0.000472371 -0.000120193 27 6 0.000221315 0.000366060 -0.000323034 28 6 -0.000086613 -0.000162753 0.000158599 29 6 -0.000182666 -0.000541794 0.000044336 30 6 -0.000066514 -0.000409243 -0.000128822 31 6 -0.000119558 0.000553454 0.000702801 32 1 0.000007902 0.000013984 -0.000118139 33 1 -0.000075240 0.000186118 -0.000142515 34 1 -0.000110730 -0.000016216 0.000078051 35 1 -0.000046878 0.000091692 -0.000026176 36 1 -0.000004272 0.000175531 0.000101837 37 1 -0.000023644 -0.000022857 0.000034135 38 1 0.000021563 -0.000152966 -0.000116798 39 1 -0.000029149 0.000084617 0.000164341 40 1 -0.000045411 0.000038742 0.000141224 41 1 0.000070237 -0.000060557 -0.000220233 42 1 -0.000087321 0.000009840 0.000036825 43 1 0.000263876 -0.000257145 -0.000029038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168092 RMS 0.000350295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048521 RMS 0.000225964 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= -9.15D-05 DEPred=-1.01D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 5.5215D-01 1.9598D-01 Trust test= 9.08D-01 RLast= 6.53D-02 DXMaxT set to 3.28D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00684 0.01005 0.01048 0.01103 0.01195 Eigenvalues --- 0.01436 0.01556 0.01574 0.01624 0.01643 Eigenvalues --- 0.01723 0.01781 0.01789 0.01861 0.01951 Eigenvalues --- 0.02044 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02238 0.02317 0.02380 0.02459 Eigenvalues --- 0.02502 0.02540 0.02567 0.02600 0.02720 Eigenvalues --- 0.02815 0.02991 0.04598 0.05204 0.05462 Eigenvalues --- 0.06561 0.09177 0.09288 0.11592 0.12715 Eigenvalues --- 0.13842 0.15710 0.15894 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16031 Eigenvalues --- 0.16183 0.17954 0.18388 0.20655 0.20740 Eigenvalues --- 0.22015 0.22590 0.22998 0.23165 0.23300 Eigenvalues --- 0.23478 0.23806 0.24199 0.24516 0.24544 Eigenvalues --- 0.24679 0.24989 0.24998 0.24999 0.25000 Eigenvalues --- 0.25807 0.29246 0.30359 0.30426 0.31286 Eigenvalues --- 0.32663 0.33332 0.33447 0.34389 0.34860 Eigenvalues --- 0.34983 0.35063 0.35138 0.35228 0.35282 Eigenvalues --- 0.35382 0.35433 0.35470 0.35555 0.35600 Eigenvalues --- 0.35893 0.35916 0.35941 0.37835 0.39831 Eigenvalues --- 0.41739 0.42046 0.42505 0.45718 0.45912 Eigenvalues --- 0.46668 0.47677 0.47894 0.48247 0.48765 Eigenvalues --- 0.49480 0.51320 0.52026 0.52951 0.54379 Eigenvalues --- 0.55158 0.55363 0.57478 0.58664 0.60243 Eigenvalues --- 0.62338 0.64641 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.26680910D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37684 -0.02778 -0.06421 -0.28485 Iteration 1 RMS(Cart)= 0.01076872 RMS(Int)= 0.00004101 Iteration 2 RMS(Cart)= 0.00005926 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29606 -0.00017 -0.00021 -0.00048 -0.00069 3.29537 R2 3.23874 0.00014 -0.00071 0.00078 0.00007 3.23881 R3 2.53620 -0.00035 0.00236 -0.00156 0.00080 2.53701 R4 2.54832 0.00027 -0.00170 0.00120 -0.00050 2.54783 R5 1.84548 0.00105 -0.00308 0.00356 0.00049 1.84596 R6 2.60835 -0.00034 -0.00040 -0.00074 -0.00114 2.60721 R7 2.56232 -0.00057 0.00147 -0.00202 -0.00054 2.56177 R8 2.49989 -0.00070 0.00260 -0.00257 0.00003 2.49992 R9 2.55198 -0.00016 -0.00068 -0.00042 -0.00110 2.55088 R10 2.49557 0.00025 -0.00032 0.00073 0.00041 2.49598 R11 2.53335 0.00039 -0.00188 0.00171 -0.00017 2.53318 R12 2.75028 -0.00023 0.00122 -0.00081 0.00041 2.75069 R13 2.45824 -0.00028 0.00100 -0.00084 0.00016 2.45839 R14 2.60498 -0.00063 0.00088 -0.00203 -0.00115 2.60384 R15 2.18875 -0.00047 0.00048 -0.00059 -0.00011 2.18864 R16 2.04133 0.00008 -0.00023 0.00022 -0.00001 2.04132 R17 2.04127 0.00009 -0.00029 0.00036 0.00007 2.04134 R18 2.86541 0.00003 -0.00029 0.00009 -0.00020 2.86521 R19 2.05456 -0.00001 -0.00045 0.00034 -0.00011 2.05445 R20 2.06512 0.00033 -0.00093 0.00148 0.00055 2.06567 R21 2.93864 0.00090 0.00280 0.00183 0.00463 2.94327 R22 2.78103 0.00018 -0.00148 0.00053 -0.00095 2.78008 R23 2.80528 -0.00007 -0.00156 0.00042 -0.00114 2.80413 R24 2.78530 0.00036 -0.00249 0.00134 -0.00115 2.78415 R25 2.97533 0.00013 0.00144 0.00071 0.00216 2.97749 R26 2.54343 -0.00002 0.00001 -0.00007 -0.00007 2.54337 R27 2.04647 0.00005 -0.00017 0.00014 -0.00004 2.04643 R28 2.75244 -0.00048 -0.00133 -0.00069 -0.00202 2.75043 R29 2.53830 0.00006 0.00236 -0.00077 0.00160 2.53989 R30 2.05618 0.00008 -0.00025 0.00033 0.00008 2.05626 R31 2.51387 0.00020 0.00249 -0.00057 0.00193 2.51579 R32 2.79279 -0.00013 0.00012 -0.00049 -0.00037 2.79242 R33 2.05072 0.00016 -0.00055 0.00074 0.00019 2.05091 R34 2.58537 0.00001 0.00018 -0.00000 0.00018 2.58555 R35 2.04100 0.00004 -0.00023 0.00017 -0.00005 2.04095 R36 2.78774 -0.00006 0.00040 -0.00033 0.00007 2.78781 R37 2.64892 -0.00034 0.00085 -0.00119 -0.00034 2.64858 R38 2.64793 -0.00051 0.00064 -0.00164 -0.00101 2.64692 R39 2.61837 0.00020 -0.00005 0.00060 0.00054 2.61892 R40 2.04895 0.00016 -0.00064 0.00074 0.00010 2.04905 R41 2.64658 -0.00033 0.00052 -0.00111 -0.00060 2.64598 R42 2.04831 0.00008 -0.00039 0.00038 -0.00001 2.04830 R43 2.64424 -0.00022 0.00028 -0.00066 -0.00037 2.64386 R44 2.71651 0.00040 -0.00076 0.00148 0.00072 2.71723 R45 2.62032 0.00031 -0.00015 0.00092 0.00076 2.62109 R46 2.04865 0.00006 -0.00041 0.00031 -0.00009 2.04856 R47 2.04699 0.00015 -0.00041 0.00066 0.00025 2.04724 A1 1.55500 -0.00043 0.00138 -0.00254 -0.00116 1.55384 A2 1.87239 -0.00011 0.00084 -0.00163 -0.00079 1.87161 A3 1.79477 -0.00005 0.00027 -0.00232 -0.00205 1.79271 A4 1.79525 -0.00020 0.00065 -0.00158 -0.00093 1.79432 A5 1.91280 -0.00025 0.00140 -0.00155 -0.00014 1.91265 A6 2.09707 0.00001 0.00110 0.00032 0.00142 2.09849 A7 2.27328 0.00024 -0.00251 0.00124 -0.00127 2.27201 A8 1.94932 0.00007 -0.00041 0.00002 -0.00039 1.94893 A9 1.99819 0.00025 -0.00117 0.00294 0.00177 1.99996 A10 2.16029 -0.00022 0.00116 -0.00240 -0.00124 2.15905 A11 2.12470 -0.00003 0.00000 -0.00053 -0.00053 2.12417 A12 1.92374 0.00025 -0.00115 0.00251 0.00135 1.92510 A13 2.21835 -0.00029 0.00155 -0.00285 -0.00132 2.21703 A14 2.14109 0.00004 -0.00037 0.00035 -0.00003 2.14106 A15 1.92656 0.00006 -0.00076 0.00186 0.00110 1.92766 A16 1.88748 0.00010 0.00031 -0.00061 -0.00030 1.88718 A17 1.90382 -0.00020 0.00113 -0.00166 -0.00053 1.90329 A18 1.96219 -0.00003 0.00094 -0.00134 -0.00041 1.96179 A19 1.87395 0.00004 -0.00021 0.00059 0.00038 1.87433 A20 1.90926 0.00003 -0.00141 0.00114 -0.00026 1.90900 A21 1.98319 -0.00056 0.00269 -0.00319 -0.00051 1.98267 A22 2.00635 0.00017 -0.00285 0.00400 0.00116 2.00751 A23 2.00002 0.00026 0.00038 -0.00127 -0.00089 1.99913 A24 2.11818 0.00041 -0.00148 0.00159 0.00011 2.11829 A25 2.10327 0.00018 -0.00043 0.00083 0.00040 2.10367 A26 2.03930 -0.00041 0.00011 -0.00189 -0.00178 2.03752 A27 2.14647 0.00056 0.00063 0.00283 0.00346 2.14993 A28 1.94190 -0.00002 0.00004 0.00091 0.00094 1.94284 A29 2.07569 -0.00007 -0.00085 0.00047 -0.00038 2.07530 A30 2.10770 0.00004 0.00083 -0.00273 -0.00189 2.10581 A31 2.10168 -0.00013 -0.00038 -0.00046 -0.00086 2.10082 A32 2.08320 0.00014 -0.00018 0.00099 0.00081 2.08401 A33 2.09824 -0.00001 0.00057 -0.00054 0.00004 2.09827 A34 2.11144 -0.00007 -0.00092 -0.00052 -0.00144 2.10999 A35 2.07499 -0.00007 -0.00009 -0.00060 -0.00069 2.07430 A36 2.08032 0.00013 0.00130 0.00037 0.00167 2.08199 A37 2.00431 0.00050 0.00137 0.00230 0.00365 2.00797 A38 2.07071 -0.00021 0.00006 -0.00141 -0.00137 2.06934 A39 2.18693 -0.00028 -0.00009 -0.00204 -0.00216 2.18477 A40 2.17078 -0.00064 -0.00425 -0.00104 -0.00529 2.16549 A41 2.06432 0.00050 -0.00031 0.00072 0.00039 2.06471 A42 2.13602 -0.00076 -0.00202 -0.00133 -0.00336 2.13265 A43 2.07186 0.00028 0.00299 0.00091 0.00388 2.07574 A44 2.18246 -0.00043 0.00017 0.00028 0.00045 2.18291 A45 2.03141 0.00038 -0.00165 0.00217 0.00052 2.03193 A46 2.13314 -0.00025 -0.00259 0.00100 -0.00159 2.13155 A47 1.93964 0.00009 -0.00010 -0.00173 -0.00183 1.93781 A48 1.94785 0.00001 0.00200 -0.00156 0.00044 1.94829 A49 1.99169 0.00031 -0.00083 0.00200 0.00117 1.99286 A50 2.19260 0.00004 0.00001 0.00003 0.00004 2.19264 A51 2.09882 -0.00035 0.00080 -0.00199 -0.00119 2.09763 A52 1.93098 0.00025 -0.00109 0.00208 0.00098 1.93196 A53 2.10099 -0.00010 -0.00068 -0.00054 -0.00122 2.09977 A54 2.25121 -0.00014 0.00178 -0.00154 0.00023 2.25145 A55 1.99766 -0.00020 0.00094 -0.00147 -0.00053 1.99713 A56 2.07918 -0.00015 0.00065 -0.00091 -0.00026 2.07892 A57 2.20632 0.00034 -0.00159 0.00238 0.00079 2.20711 A58 2.11508 0.00030 -0.00142 0.00208 0.00065 2.11573 A59 2.08811 -0.00014 0.00062 -0.00085 -0.00023 2.08788 A60 2.08000 -0.00017 0.00081 -0.00123 -0.00042 2.07957 A61 2.10608 0.00012 -0.00055 0.00080 0.00024 2.10633 A62 2.10164 -0.00016 0.00118 -0.00145 -0.00027 2.10137 A63 2.07543 0.00004 -0.00062 0.00065 0.00003 2.07545 A64 2.08623 0.00020 -0.00110 0.00138 0.00028 2.08651 A65 2.10159 0.00008 -0.00102 0.00122 0.00020 2.10178 A66 2.09536 -0.00028 0.00212 -0.00259 -0.00048 2.09489 A67 2.10185 -0.00044 0.00234 -0.00298 -0.00064 2.10122 A68 2.09015 0.00025 -0.00087 0.00137 0.00050 2.09065 A69 2.09118 0.00019 -0.00147 0.00161 0.00013 2.09132 A70 2.08602 0.00027 -0.00179 0.00212 0.00034 2.08636 A71 2.09488 -0.00028 0.00226 -0.00263 -0.00037 2.09450 A72 2.10229 0.00001 -0.00047 0.00051 0.00003 2.10232 A73 2.10617 0.00001 0.00028 -0.00009 0.00019 2.10636 A74 2.07948 -0.00020 0.00175 -0.00209 -0.00034 2.07914 A75 2.09754 0.00019 -0.00203 0.00218 0.00015 2.09769 A76 3.14499 -0.00028 0.00159 -0.01131 -0.00972 3.13527 A77 3.14153 0.00000 -0.00004 0.00022 0.00018 3.14170 D1 0.01206 -0.00013 0.00039 -0.00506 -0.00467 0.00739 D2 3.14012 -0.00007 -0.00050 -0.00228 -0.00277 3.13735 D3 -0.01348 0.00012 -0.00028 0.00496 0.00467 -0.00880 D4 3.12677 0.00003 0.00054 0.00083 0.00138 3.12814 D5 -0.87801 -0.00019 -0.00339 -0.00493 -0.00832 -0.88632 D6 1.67219 -0.00001 -0.00635 -0.00082 -0.00717 1.66502 D7 2.89087 -0.00009 -0.00684 -0.00023 -0.00708 2.88379 D8 -0.00715 -0.00000 0.00026 -0.00075 -0.00049 -0.00765 D9 3.13403 0.00002 -0.00009 0.00049 0.00041 3.13443 D10 0.00677 -0.00006 -0.00015 -0.00087 -0.00102 0.00576 D11 -3.13582 0.00011 -0.00510 0.00658 0.00146 -3.13436 D12 0.00004 -0.00009 0.00014 -0.00242 -0.00228 -0.00224 D13 3.13344 -0.00006 -0.00036 -0.00141 -0.00177 3.13166 D14 0.00451 0.00006 -0.00024 0.00198 0.00173 0.00624 D15 -3.13668 0.00003 0.00009 0.00076 0.00085 -3.13583 D16 -0.00454 0.00010 0.00001 0.00214 0.00216 -0.00239 D17 3.13800 -0.00006 0.00472 -0.00491 -0.00019 3.13781 D18 -3.13685 0.00006 0.00055 0.00101 0.00157 -3.13529 D19 0.00569 -0.00010 0.00526 -0.00604 -0.00078 0.00491 D20 -0.84556 0.00009 0.00897 0.00208 0.01105 -0.83451 D21 -2.99876 0.00003 0.00808 0.00297 0.01105 -2.98771 D22 1.20945 0.00005 0.00895 0.00289 0.01184 1.22129 D23 2.28592 0.00013 0.00838 0.00330 0.01168 2.29760 D24 0.13272 0.00007 0.00749 0.00419 0.01169 0.14441 D25 -1.94226 0.00009 0.00836 0.00411 0.01247 -1.92978 D26 -0.00701 0.00009 -0.00037 0.00363 0.00326 -0.00375 D27 -3.13587 0.00004 0.00047 0.00100 0.00146 -3.13440 D28 -0.00383 0.00001 0.00015 0.00034 0.00049 -0.00334 D29 -3.13774 -0.00001 0.00026 -0.00054 -0.00029 -3.13803 D30 1.19360 -0.00009 0.00155 0.00314 0.00469 1.19829 D31 -1.31450 -0.00016 0.00510 -0.00201 0.00309 -1.31142 D32 -2.61606 -0.00019 0.00565 -0.00282 0.00283 -2.61322 D33 -2.98041 0.00005 0.00205 0.00276 0.00480 -2.97560 D34 0.79467 -0.00001 0.00560 -0.00240 0.00320 0.79787 D35 -0.50688 -0.00004 0.00615 -0.00321 0.00295 -0.50393 D36 -0.87970 0.00010 0.00074 0.00375 0.00448 -0.87522 D37 2.89538 0.00003 0.00429 -0.00141 0.00288 2.89825 D38 1.59382 0.00000 0.00484 -0.00222 0.00263 1.59645 D39 -0.03889 0.00006 0.00322 -0.00472 -0.00151 -0.04040 D40 -2.55894 -0.00012 0.00182 -0.00826 -0.00645 -2.56539 D41 2.46148 -0.00011 0.00145 -0.00191 -0.00045 2.46103 D42 -0.05858 -0.00029 0.00005 -0.00545 -0.00539 -0.06396 D43 0.07694 -0.00005 0.00068 -0.00370 -0.00302 0.07392 D44 2.66387 -0.00009 0.00233 -0.00223 0.00010 2.66398 D45 -2.39061 0.00034 -0.00428 0.00299 -0.00128 -2.39189 D46 0.19633 0.00030 -0.00263 0.00446 0.00183 0.19816 D47 -2.89642 -0.00020 -0.00023 0.00096 0.00073 -2.89568 D48 0.25800 -0.00017 -0.00126 0.00257 0.00131 0.25931 D49 -0.30650 0.00018 0.00122 0.00491 0.00613 -0.30037 D50 2.84792 0.00022 0.00019 0.00652 0.00670 2.85462 D51 2.26555 0.00010 0.00155 0.00181 0.00336 2.26891 D52 -0.86322 0.00014 0.00052 0.00342 0.00394 -0.85928 D53 0.10678 -0.00010 -0.00261 -0.00325 -0.00586 0.10092 D54 3.09345 -0.00004 0.00161 -0.00125 0.00038 3.09382 D55 -2.44345 -0.00014 -0.00395 -0.00569 -0.00964 -2.45309 D56 0.54322 -0.00008 0.00027 -0.00369 -0.00341 0.53981 D57 1.27960 -0.00002 -0.00366 -0.00374 -0.00741 1.27219 D58 -2.01691 0.00004 0.00056 -0.00175 -0.00118 -2.01809 D59 -0.19015 -0.00022 -0.00141 -0.00299 -0.00440 -0.19455 D60 -2.55070 -0.00006 -0.00157 0.00065 -0.00092 -2.55163 D61 2.32677 -0.00033 -0.00138 -0.00505 -0.00643 2.32034 D62 -0.03378 -0.00017 -0.00154 -0.00141 -0.00296 -0.03674 D63 3.13483 0.00007 -0.00166 0.00331 0.00164 3.13646 D64 -0.20275 0.00000 0.00004 -0.00120 -0.00117 -0.20392 D65 -0.01970 0.00003 -0.00063 0.00170 0.00106 -0.01864 D66 2.92591 -0.00003 0.00107 -0.00281 -0.00174 2.92416 D67 -2.81867 -0.00008 -0.00036 -0.00743 -0.00780 -2.82647 D68 0.53107 -0.00004 -0.00653 -0.00159 -0.00813 0.52294 D69 0.51479 -0.00001 -0.00191 -0.00303 -0.00496 0.50983 D70 -2.41865 0.00002 -0.00809 0.00281 -0.00529 -2.42395 D71 -0.27982 0.00015 0.00329 0.00441 0.00767 -0.27215 D72 2.63768 0.00013 0.00998 -0.00174 0.00821 2.64588 D73 2.72045 0.00011 0.00227 0.00139 0.00365 2.72410 D74 -0.25952 -0.00007 -0.00233 -0.00089 -0.00322 -0.26274 D75 -0.14375 0.00002 0.00410 0.00215 0.00626 -0.13749 D76 2.98355 0.00008 0.00315 0.00512 0.00828 2.99182 D77 1.17266 0.00007 0.00415 0.00347 0.00762 1.18029 D78 -1.98323 0.00013 0.00321 0.00644 0.00965 -1.97358 D79 -2.75317 -0.00006 0.00349 -0.00024 0.00324 -2.74992 D80 0.37413 0.00000 0.00254 0.00273 0.00527 0.37939 D81 0.01283 -0.00010 0.00014 -0.00412 -0.00398 0.00885 D82 -3.13710 -0.00008 0.00003 -0.00318 -0.00314 -3.14025 D83 -3.12727 0.00000 -0.00077 0.00045 -0.00032 -3.12759 D84 0.00598 0.00002 -0.00087 0.00140 0.00052 0.00651 D85 -3.01598 0.00001 -0.00044 0.00056 0.00011 -3.01586 D86 0.12638 0.00001 -0.00045 0.00033 -0.00011 0.12627 D87 0.13431 -0.00001 -0.00033 -0.00043 -0.00076 0.13355 D88 -3.00652 -0.00001 -0.00034 -0.00065 -0.00099 -3.00750 D89 -3.13339 -0.00001 0.00030 -0.00044 -0.00014 -3.13354 D90 0.01682 0.00000 -0.00025 0.00036 0.00011 0.01693 D91 0.00743 -0.00000 0.00030 -0.00022 0.00008 0.00752 D92 -3.12554 0.00001 -0.00025 0.00058 0.00033 -3.12520 D93 3.13505 0.00001 -0.00017 0.00031 0.00014 3.13519 D94 -0.00510 0.00000 -0.00002 0.00018 0.00017 -0.00494 D95 -0.00579 0.00000 -0.00017 0.00009 -0.00008 -0.00587 D96 3.13724 -0.00000 -0.00002 -0.00004 -0.00006 3.13719 D97 -0.00387 -0.00000 -0.00014 0.00006 -0.00009 -0.00396 D98 -3.14123 0.00001 -0.00042 0.00054 0.00013 -3.14110 D99 3.12923 -0.00001 0.00040 -0.00074 -0.00033 3.12889 D100 -0.00813 -0.00000 0.00013 -0.00025 -0.00012 -0.00825 D101 -0.00141 0.00000 -0.00014 0.00023 0.00009 -0.00132 D102 -3.14032 0.00000 -0.00004 0.00001 -0.00003 -3.14035 D103 3.13596 -0.00000 0.00012 -0.00024 -0.00012 3.13584 D104 -0.00295 -0.00001 0.00022 -0.00047 -0.00024 -0.00319 D105 0.00303 -0.00000 0.00027 -0.00036 -0.00009 0.00294 D106 -3.13996 -0.00000 0.00020 -0.00017 0.00003 -3.13993 D107 -3.14125 -0.00000 0.00017 -0.00014 0.00004 -3.14121 D108 -0.00105 0.00000 0.00010 0.00005 0.00015 -0.00090 D109 0.00062 0.00000 -0.00011 0.00020 0.00008 0.00070 D110 3.14076 0.00000 -0.00026 0.00032 0.00006 3.14081 D111 -3.13957 -0.00000 -0.00004 0.00001 -0.00003 -3.13960 D112 0.00057 0.00000 -0.00019 0.00013 -0.00006 0.00051 Item Value Threshold Converged? Maximum Force 0.001049 0.000002 NO RMS Force 0.000226 0.000001 NO Maximum Displacement 0.051880 0.000006 NO RMS Displacement 0.010769 0.000004 NO Predicted change in Energy=-3.128442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.593093 5.327839 7.270785 2 9 0 -1.131500 7.950090 3.844426 3 9 0 3.866427 9.619461 3.829904 4 8 0 3.101223 5.631910 4.902363 5 1 0 3.263609 5.382172 3.972051 6 7 0 5.305309 7.417369 0.959510 7 7 0 4.391135 6.022186 2.472842 8 7 0 4.968551 7.073762 3.091650 9 7 0 2.042006 7.551817 8.472608 10 7 0 -0.351686 9.379517 15.470977 11 6 0 4.614900 6.274917 1.195887 12 6 0 5.505442 7.893889 2.177272 13 6 0 4.930552 7.181585 4.542758 14 6 0 3.524988 6.935934 5.055508 15 6 0 2.409080 8.012668 4.909803 16 6 0 1.048823 7.523406 4.574783 17 6 0 0.100861 8.382097 4.155924 18 6 0 0.333567 9.813779 4.276379 19 6 0 1.622710 10.188279 4.210489 20 6 0 2.650072 9.352612 4.346677 21 6 0 3.052717 7.591523 6.284920 22 6 0 2.268821 6.933439 7.350748 23 6 0 0.967954 5.543744 8.851941 24 6 0 1.305058 6.776305 9.340981 25 6 0 0.949339 7.321451 10.664848 26 6 0 0.332836 6.522755 11.637682 27 6 0 -0.005140 7.048980 12.874411 28 6 0 0.277541 8.391496 13.154209 29 6 0 0.898294 9.198903 12.194960 30 6 0 1.230102 8.661588 10.960043 31 6 0 -0.069527 8.942346 14.436260 32 1 0 4.267989 5.612068 0.416683 33 1 0 6.019301 8.806320 2.442438 34 1 0 0.821199 6.470136 4.682180 35 1 0 -0.487883 10.448840 4.601857 36 1 0 3.679293 8.384387 6.680689 37 1 0 0.391485 4.760541 9.321757 38 1 0 0.120042 5.478786 11.436238 39 1 0 -0.481387 6.427349 13.623831 40 1 0 1.115661 10.237087 12.418774 41 1 0 1.710378 9.277468 10.209260 42 1 0 5.306627 8.163532 4.818948 43 1 0 5.575139 6.411664 4.974742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.102896 0.000000 3 F 5.951951 5.269372 0.000000 4 O 2.824241 4.940561 4.199555 0.000000 5 H 3.698003 5.091903 4.282314 0.976842 0.000000 6 N 7.614386 7.073828 3.893424 4.857155 4.169649 7 N 5.597447 6.008124 3.880376 2.778265 1.982059 8 N 5.648639 6.208481 2.870588 2.973975 2.558009 9 N 2.567485 5.625819 5.399848 4.189825 5.143412 10 N 9.351011 11.740020 12.384047 11.732976 12.699387 11 C 6.850741 6.545386 4.322526 4.054952 3.214042 12 C 6.916282 6.843359 2.897441 4.280530 3.815202 13 C 4.692242 6.150345 2.753863 2.424304 2.518391 14 C 3.350469 4.917125 2.969848 1.379677 1.912165 15 C 3.667202 3.697925 2.423185 2.479340 2.920464 16 C 3.519257 2.338652 3.589872 2.810234 3.139020 17 C 4.610597 1.342526 3.977039 4.137979 4.363065 18 C 5.538639 2.409635 3.566259 5.053692 5.321363 19 C 5.743706 3.567795 2.345776 4.839957 5.084099 20 C 5.085903 4.064433 1.348251 3.788924 4.034993 21 C 2.868222 4.857186 3.286603 2.398728 3.205475 22 C 1.743833 4.988994 4.707801 2.895075 3.848587 23 C 1.713904 5.939143 7.087557 4.489741 5.395319 24 C 2.542977 6.125905 6.709405 4.923127 5.882597 25 C 3.988555 7.158439 7.778606 6.378980 7.342356 26 C 4.699559 8.057072 9.112477 7.336354 8.285666 27 C 6.075960 9.144469 10.168554 8.672435 9.628862 28 C 6.762496 9.426150 10.066313 9.147757 10.113588 29 C 6.302013 8.683952 8.885991 8.411795 9.369011 30 C 4.985605 7.530963 7.662024 7.026772 7.982590 31 C 8.195913 10.691086 11.333357 10.578649 11.544882 32 H 7.363055 6.809571 5.279255 4.634983 3.701658 33 H 7.416474 7.337074 2.687216 4.964201 4.653853 34 H 2.932838 2.589427 4.462963 2.439183 2.766463 35 H 6.138264 2.689181 4.499310 6.014549 6.335730 36 H 3.747390 5.601494 3.112459 3.327572 4.064826 37 H 2.443804 6.518733 8.114479 5.256711 6.103678 38 H 4.420821 8.081418 9.435936 7.183481 8.099718 39 H 6.773004 9.918576 11.180968 9.462125 10.405491 40 H 7.129547 9.154208 9.039737 9.035847 9.976523 41 H 4.924221 7.095725 6.742528 6.586933 7.515892 42 H 5.276646 6.514963 2.274228 3.358552 3.553466 43 H 4.722624 6.973047 3.810553 2.594901 2.721840 6 7 8 9 10 6 N 0.000000 7 N 2.252205 0.000000 8 N 2.185748 1.349869 0.000000 9 N 8.192305 6.622339 6.143933 0.000000 10 N 15.698226 14.237890 13.670009 7.618885 0.000000 11 C 1.355632 1.320817 2.087376 7.823102 15.429961 12 C 1.322901 2.198252 1.340503 7.193307 14.602590 13 C 3.610499 2.433049 1.455604 4.891267 12.335271 14 C 4.492051 2.873205 2.441230 3.775596 11.379003 15 C 4.934303 3.718782 3.276906 3.611192 11.001295 16 C 5.585617 4.224081 4.214988 4.022469 11.141526 17 C 6.183368 5.177682 5.151584 4.805327 11.367940 18 C 6.439148 5.838902 5.513107 5.063948 11.223955 19 C 5.639888 5.295273 4.706024 5.029155 11.460843 20 C 4.718935 4.199320 3.484765 4.542677 11.522210 21 C 5.784850 4.334295 3.759716 2.410206 9.958440 22 C 7.092416 5.397088 5.044615 1.300926 8.876287 23 C 9.198565 7.255341 7.178209 2.308644 7.763133 24 C 9.309244 7.567291 7.250089 1.377890 6.862824 25 C 10.638481 8.980145 8.577222 2.460266 5.387687 26 C 11.813093 10.035668 9.737972 3.741379 4.829473 27 C 13.049959 11.339055 10.974544 4.880524 3.506230 28 C 13.226416 11.688750 11.180210 5.073045 2.596059 29 C 12.199630 10.807915 10.195756 4.228104 3.511034 30 C 10.870421 9.433512 8.854874 2.842202 4.833839 31 C 14.588941 13.097641 12.552848 6.477444 1.158176 32 H 2.151699 2.100275 3.127745 8.579951 16.191567 33 H 2.153612 3.225408 2.127748 7.331822 14.514161 34 H 5.904470 4.222117 4.482709 4.126470 11.235582 35 H 7.484489 6.923350 6.591247 5.456719 10.922443 36 H 6.025856 4.877775 4.032508 2.566097 9.721534 37 H 10.056420 8.030976 8.069371 3.352088 7.726587 38 H 11.849343 9.943841 9.781826 4.095669 5.631816 39 H 13.958904 12.175803 11.876300 5.845257 3.484834 40 H 12.522726 11.287855 10.575756 4.862202 3.493491 41 H 10.096602 8.811099 8.132181 2.470588 5.652273 42 H 3.930906 3.305708 2.070133 4.937730 12.122741 43 H 4.148053 2.795185 2.086231 5.100789 12.413958 11 12 13 14 15 11 C 0.000000 12 C 2.092188 0.000000 13 C 3.481843 2.536415 0.000000 14 C 4.064667 3.622722 1.516201 0.000000 15 C 4.656028 4.131379 2.680157 1.557510 0.000000 16 C 5.068783 5.074127 3.896881 2.589906 1.483884 17 C 5.794702 5.776063 4.991671 3.824301 2.456152 18 C 6.351597 5.902586 5.303930 4.367402 2.820103 19 C 5.775415 4.947100 4.482458 3.861407 2.416754 20 C 4.822886 3.871347 3.154741 2.666130 1.473309 21 C 5.483805 4.793752 2.594116 1.471153 1.575620 22 C 6.619671 6.177623 3.877008 2.616503 2.672568 23 C 8.511756 8.406140 6.078961 4.784300 4.869587 24 C 8.806191 8.379197 6.027554 4.828960 4.731046 25 C 10.207487 9.650115 7.304082 6.184440 5.977388 26 C 11.288426 10.869002 8.480035 7.327043 7.196873 27 C 12.582999 12.062718 9.684786 8.579617 8.378074 28 C 12.895505 12.168472 9.862631 8.846103 8.523919 29 C 11.972570 11.103285 8.881715 7.936770 7.534131 30 C 10.606215 9.798212 7.554157 6.565662 6.198103 31 C 14.295681 13.507862 11.224190 10.244254 9.887425 32 H 1.080220 3.136506 4.463952 4.880919 5.422781 33 H 3.151862 1.080230 2.869927 4.067932 4.444263 34 H 5.156017 5.499433 4.172815 2.768902 2.225440 35 H 7.420287 6.951714 6.327549 5.352517 3.797651 36 H 5.950486 4.884279 2.753749 2.182439 2.210804 37 H 9.282259 9.328135 7.021639 5.722942 5.840578 38 H 11.211706 10.980151 8.576747 7.377714 7.365772 39 H 13.433136 13.000637 10.598294 9.472374 9.316776 40 H 12.405508 11.386356 9.269364 8.421410 7.937607 41 H 9.934407 8.990530 6.846275 5.944472 5.492917 42 H 4.143902 2.662835 1.087167 2.176510 2.902895 43 H 3.901346 3.166653 1.093106 2.117664 3.548431 16 17 18 19 20 16 C 0.000000 17 C 1.345892 0.000000 18 C 2.417942 1.455464 0.000000 19 C 2.750200 2.362476 1.344054 0.000000 20 C 2.441725 2.734367 2.363010 1.331300 0.000000 21 C 2.635299 3.724391 4.045545 3.618194 2.649593 22 C 3.089083 4.123780 4.636088 4.568661 3.875847 23 C 4.713776 5.555239 6.290581 6.598749 6.134688 24 C 4.831196 5.559989 5.985001 6.169637 5.778364 25 C 6.094225 6.649134 6.885014 7.094427 6.851087 26 C 7.169273 7.712825 8.063474 8.382305 8.156986 27 C 8.379722 8.820456 9.037974 9.357811 9.223834 28 C 8.657656 9.000025 8.991212 9.221065 9.171983 29 C 7.803655 8.119678 7.962469 8.078083 8.042878 30 C 6.488440 6.902850 6.841249 6.931191 6.799297 31 C 10.025608 10.297000 10.205148 10.439464 10.457735 32 H 5.595180 6.246594 6.930462 6.506318 5.661641 33 H 5.558634 6.176077 6.058539 4.936175 3.908486 34 H 1.082925 2.109840 3.403293 3.832688 3.430161 35 H 3.304597 2.194745 1.088126 2.162328 3.333706 36 H 3.477859 4.379454 4.360935 3.685845 2.728437 37 H 5.531662 6.315534 7.141037 7.556542 7.137209 38 H 7.219603 7.837892 8.372654 8.754929 8.465781 39 H 9.242735 9.685108 9.975315 10.352914 10.219040 40 H 8.300404 8.529097 8.190815 8.224076 8.264106 41 H 5.938157 6.327330 6.114107 6.068156 5.937891 42 H 4.312571 5.252368 5.267735 4.247478 2.948599 43 H 4.677977 5.875439 6.287780 5.519837 4.195194 21 22 23 24 25 21 C 0.000000 22 C 1.477686 0.000000 23 C 3.889632 2.424271 0.000000 24 C 3.613641 2.216881 1.368213 0.000000 25 C 4.866304 3.588154 2.539138 1.475244 0.000000 26 C 6.098531 4.721705 3.020296 2.506858 1.401569 27 C 7.284657 5.974538 4.403738 3.778372 2.422279 28 C 7.451758 6.306449 5.205370 4.266772 2.791635 29 C 6.492594 5.520603 4.953868 3.765585 2.422534 30 C 5.130667 4.134301 3.772766 2.486216 1.400691 31 C 8.832750 7.727099 6.619024 5.704654 4.229531 32 H 6.311207 7.336481 9.058062 9.475100 10.906894 33 H 5.004100 6.454865 8.788756 8.598543 9.773300 34 H 2.967484 3.071078 4.273950 4.693857 6.044294 35 H 4.851063 5.245365 6.651514 6.257910 6.971802 36 H 1.085295 2.131586 4.487198 3.911531 4.945302 37 H 4.931430 3.482924 1.080024 2.213208 2.945056 38 H 6.292878 4.839886 2.720618 2.734579 2.162912 39 H 8.228293 6.868140 5.064808 4.653596 3.406166 40 H 6.955240 6.158632 5.896743 4.635266 3.406590 41 H 4.477134 3.738639 4.041560 2.678434 2.147731 42 H 2.748886 4.141425 6.477067 6.195622 7.339592 43 H 3.077538 4.104801 6.083758 6.118055 7.389388 26 27 28 29 30 26 C 0.000000 27 C 1.385872 0.000000 28 C 2.407303 1.400194 0.000000 29 C 2.791428 2.428994 1.399071 0.000000 30 C 2.416379 2.791259 2.407216 1.387020 0.000000 31 C 3.721338 2.455270 1.437896 2.454776 3.721820 32 H 11.925837 13.248371 13.634276 12.765110 11.388186 33 H 11.050025 12.174078 12.160672 11.022273 9.772767 34 H 6.972824 8.254123 8.704164 7.993371 6.661924 35 H 8.098799 8.956965 8.829567 7.819145 6.824388 36 H 6.263882 7.329430 7.312895 6.229331 4.938445 37 H 2.910729 4.244480 5.280578 5.311422 4.313400 38 H 1.084312 2.132961 3.385279 3.875643 3.404295 39 H 2.148686 1.083913 2.157403 3.409795 3.875149 40 H 3.875459 3.409960 2.156274 1.084051 2.150161 41 H 3.395064 3.874557 3.392742 2.146778 1.083351 42 H 8.598015 9.713268 9.737569 8.655110 7.387771 43 H 8.478729 9.692804 9.944243 9.042849 7.730804 31 32 33 34 35 31 C 0.000000 32 H 15.048367 0.000000 33 H 13.451546 4.168216 0.000000 34 H 10.101846 5.550775 6.123273 0.000000 35 H 9.957912 7.970468 7.050135 4.189300 0.000000 36 H 8.632140 6.875325 4.859675 3.978329 5.094002 37 H 6.622550 9.749499 9.765535 4.963169 7.443621 38 H 4.586101 11.775136 11.258871 6.862339 8.472294 39 H 2.674861 14.058806 13.150741 9.036132 9.877673 40 H 2.674187 13.243042 11.208035 8.609966 7.982504 41 H 4.598684 10.764344 8.894510 6.262617 6.135749 42 H 11.045463 5.193138 2.562983 4.796391 6.232664 43 H 11.304288 4.808731 3.513434 4.763293 7.293700 36 37 38 39 40 36 H 0.000000 37 H 5.560322 0.000000 38 H 6.612566 2.249574 0.000000 39 H 8.327573 4.695529 2.459075 0.000000 40 H 6.552123 6.333127 4.959643 4.303118 0.000000 41 H 4.138240 4.788504 4.297049 4.958458 2.481231 42 H 2.482554 7.484267 8.825930 10.679016 8.923070 43 H 3.224302 6.963693 8.507601 10.558811 9.483376 41 42 43 41 H 0.000000 42 H 6.574901 0.000000 43 H 7.109809 1.779160 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3262196 0.0636984 0.0617792 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8667456752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-11124.chk" B after Tr= 0.010410 -0.003105 0.002235 Rot= 1.000000 0.000038 0.000061 -0.000302 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2244 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2546 898. Error on total polarization charges = 0.01002 SCF Done: E(RM062X) = -1754.22361207 A.U. after 11 cycles NFock= 11 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 0.000240913 0.000029886 0.000081113 2 9 0.000485621 0.000228553 0.000093545 3 9 0.000585814 -0.000053695 -0.000151619 4 8 0.000171855 0.000247828 0.000306448 5 1 -0.000015395 -0.000168884 -0.000799997 6 7 -0.000275898 -0.000273596 0.001149062 7 7 -0.000313399 -0.000018151 -0.000125490 8 7 -0.000071046 0.000285812 0.000872204 9 7 0.000011788 -0.000309418 -0.000280116 10 7 0.000179178 0.000096709 -0.000393994 11 6 0.000074447 -0.000141453 -0.000506987 12 6 0.000325871 0.000218887 -0.000670606 13 6 0.000135014 -0.000152338 -0.000336105 14 6 -0.000205015 0.000055950 0.000207705 15 6 -0.000244270 0.000247020 -0.000333379 16 6 0.000411705 -0.000251690 0.000067995 17 6 -0.000803846 0.000119398 -0.000153853 18 6 0.000389296 -0.000738735 0.000073405 19 6 0.000080292 0.000564691 -0.000119249 20 6 -0.000616961 -0.000295410 0.000237819 21 6 0.000187599 -0.000056447 0.000079358 22 6 -0.000122645 0.000184758 0.000183877 23 6 -0.000078651 0.000121252 -0.000100501 24 6 -0.000016711 -0.000010339 0.000133113 25 6 0.000004761 -0.000186811 0.000012114 26 6 0.000024778 0.000346250 0.000144535 27 6 0.000157692 -0.000010517 -0.000390691 28 6 0.000077229 0.000463551 0.000148174 29 6 -0.000036075 -0.000534374 -0.000305154 30 6 -0.000003449 0.000176397 0.000111160 31 6 -0.000328897 -0.000351497 0.000598232 32 1 -0.000017086 -0.000059296 -0.000098724 33 1 -0.000058378 0.000182129 -0.000034172 34 1 -0.000094727 -0.000030241 0.000086262 35 1 -0.000118140 0.000066818 -0.000026187 36 1 -0.000009189 0.000091482 0.000092255 37 1 -0.000081212 0.000006284 0.000117865 38 1 -0.000006301 -0.000129054 -0.000086801 39 1 -0.000037857 0.000028735 0.000127882 40 1 -0.000017105 0.000079876 0.000096210 41 1 0.000032756 -0.000062652 -0.000116601 42 1 -0.000073681 0.000131028 -0.000011413 43 1 0.000069325 -0.000138694 0.000021308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149062 RMS 0.000282223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801927 RMS 0.000176938 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= -2.51D-05 DEPred=-3.13D-05 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 5.5215D-01 1.5302D-01 Trust test= 8.01D-01 RLast= 5.10D-02 DXMaxT set to 3.28D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00388 0.00996 0.01041 0.01103 0.01173 Eigenvalues --- 0.01435 0.01538 0.01565 0.01574 0.01640 Eigenvalues --- 0.01768 0.01787 0.01838 0.01900 0.01983 Eigenvalues --- 0.02046 0.02091 0.02100 0.02106 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02213 Eigenvalues --- 0.02213 0.02311 0.02375 0.02382 0.02480 Eigenvalues --- 0.02503 0.02556 0.02586 0.02607 0.02706 Eigenvalues --- 0.02956 0.03463 0.04615 0.05227 0.05747 Eigenvalues --- 0.06638 0.09202 0.09291 0.11361 0.12678 Eigenvalues --- 0.13136 0.15714 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16086 Eigenvalues --- 0.16124 0.17801 0.18061 0.20449 0.20802 Eigenvalues --- 0.22011 0.22638 0.23009 0.23184 0.23415 Eigenvalues --- 0.23727 0.24149 0.24288 0.24497 0.24631 Eigenvalues --- 0.24888 0.24993 0.24999 0.25000 0.25111 Eigenvalues --- 0.28997 0.29822 0.30385 0.30695 0.31382 Eigenvalues --- 0.33042 0.33393 0.33964 0.34333 0.34920 Eigenvalues --- 0.34993 0.35054 0.35140 0.35234 0.35267 Eigenvalues --- 0.35379 0.35436 0.35501 0.35530 0.35629 Eigenvalues --- 0.35914 0.35935 0.36037 0.39728 0.41072 Eigenvalues --- 0.41852 0.42465 0.43000 0.45757 0.45925 Eigenvalues --- 0.46693 0.47823 0.48067 0.48416 0.48795 Eigenvalues --- 0.49693 0.51391 0.51798 0.53410 0.54669 Eigenvalues --- 0.55028 0.56446 0.58408 0.58873 0.61171 Eigenvalues --- 0.62098 0.65323 1.29732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.94974606D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05993 0.70126 -0.36184 -0.35483 -0.04451 Iteration 1 RMS(Cart)= 0.00960298 RMS(Int)= 0.00002678 Iteration 2 RMS(Cart)= 0.00004409 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 -0.00005 -0.00035 -0.00009 -0.00044 3.29492 R2 3.23881 0.00011 -0.00035 0.00047 0.00012 3.23893 R3 2.53701 -0.00054 0.00154 -0.00131 0.00023 2.53724 R4 2.54783 0.00058 -0.00109 0.00115 0.00006 2.54789 R5 1.84596 0.00080 -0.00137 0.00199 0.00061 1.84658 R6 2.60721 -0.00007 -0.00078 0.00010 -0.00068 2.60654 R7 2.56177 -0.00021 0.00040 -0.00071 -0.00031 2.56146 R8 2.49992 -0.00047 0.00096 -0.00104 -0.00007 2.49985 R9 2.55088 0.00048 -0.00138 0.00121 -0.00018 2.55071 R10 2.49598 0.00000 0.00014 0.00003 0.00017 2.49615 R11 2.53318 0.00022 -0.00081 0.00071 -0.00010 2.53309 R12 2.75069 -0.00061 0.00093 -0.00136 -0.00043 2.75026 R13 2.45839 -0.00032 0.00060 -0.00064 -0.00004 2.45835 R14 2.60384 -0.00004 -0.00027 -0.00022 -0.00049 2.60334 R15 2.18864 -0.00036 0.00020 -0.00032 -0.00013 2.18851 R16 2.04132 0.00011 -0.00025 0.00036 0.00011 2.04143 R17 2.04134 0.00012 -0.00015 0.00031 0.00015 2.04149 R18 2.86521 -0.00027 -0.00058 -0.00003 -0.00061 2.86459 R19 2.05445 0.00009 0.00005 -0.00001 0.00004 2.05449 R20 2.06567 0.00015 -0.00019 0.00055 0.00036 2.06603 R21 2.94327 -0.00034 0.00196 -0.00032 0.00165 2.94491 R22 2.78008 0.00017 -0.00089 0.00041 -0.00049 2.77958 R23 2.80413 -0.00016 -0.00122 0.00024 -0.00098 2.80315 R24 2.78415 -0.00020 -0.00270 0.00148 -0.00121 2.78294 R25 2.97749 0.00018 0.00172 0.00021 0.00194 2.97943 R26 2.54337 0.00015 -0.00005 0.00016 0.00010 2.54347 R27 2.04643 0.00006 -0.00019 0.00022 0.00003 2.04647 R28 2.75043 -0.00021 -0.00114 -0.00026 -0.00140 2.74902 R29 2.53989 0.00008 0.00190 -0.00077 0.00114 2.54103 R30 2.05626 0.00012 -0.00013 0.00030 0.00017 2.05643 R31 2.51579 -0.00000 0.00205 -0.00081 0.00125 2.51704 R32 2.79242 0.00007 -0.00007 0.00002 -0.00005 2.79237 R33 2.05091 0.00009 -0.00020 0.00035 0.00015 2.05106 R34 2.58555 -0.00012 0.00022 -0.00021 0.00001 2.58555 R35 2.04095 0.00009 -0.00019 0.00026 0.00007 2.04101 R36 2.78781 -0.00008 0.00025 -0.00028 -0.00003 2.78777 R37 2.64858 -0.00016 0.00026 -0.00050 -0.00023 2.64835 R38 2.64692 -0.00006 -0.00026 -0.00022 -0.00047 2.64645 R39 2.61892 -0.00012 0.00032 -0.00019 0.00013 2.61905 R40 2.04905 0.00014 -0.00030 0.00046 0.00016 2.04921 R41 2.64598 -0.00004 -0.00011 -0.00017 -0.00028 2.64571 R42 2.04830 0.00009 -0.00022 0.00028 0.00006 2.04836 R43 2.64386 -0.00003 -0.00005 -0.00012 -0.00017 2.64369 R44 2.71723 0.00012 -0.00000 0.00041 0.00041 2.71764 R45 2.62109 -0.00007 0.00038 -0.00009 0.00029 2.62138 R46 2.04856 0.00009 -0.00027 0.00031 0.00004 2.04860 R47 2.04724 0.00006 -0.00007 0.00022 0.00015 2.04739 A1 1.55384 0.00003 -0.00019 -0.00011 -0.00030 1.55354 A2 1.87161 0.00003 -0.00073 0.00051 -0.00023 1.87138 A3 1.79271 0.00072 -0.00234 0.00256 0.00022 1.79294 A4 1.79432 0.00008 -0.00122 0.00114 -0.00007 1.79425 A5 1.91265 -0.00006 0.00081 -0.00065 0.00017 1.91282 A6 2.09849 -0.00024 0.00124 -0.00096 0.00028 2.09877 A7 2.27201 0.00030 -0.00207 0.00161 -0.00046 2.27155 A8 1.94893 0.00020 -0.00053 0.00061 0.00008 1.94901 A9 1.99996 -0.00040 0.00188 -0.00198 -0.00010 1.99986 A10 2.15905 0.00018 -0.00086 0.00073 -0.00012 2.15893 A11 2.12417 0.00022 -0.00102 0.00125 0.00023 2.12440 A12 1.92510 -0.00035 0.00086 -0.00107 -0.00020 1.92489 A13 2.21703 0.00012 -0.00036 0.00009 -0.00027 2.21676 A14 2.14106 0.00023 -0.00049 0.00097 0.00047 2.14153 A15 1.92766 -0.00075 0.00075 -0.00223 -0.00148 1.92618 A16 1.88718 0.00024 -0.00136 0.00135 -0.00001 1.88718 A17 1.90329 0.00021 0.00145 -0.00101 0.00044 1.90373 A18 1.96179 0.00015 -0.00090 0.00080 -0.00010 1.96169 A19 1.87433 0.00020 0.00064 0.00010 0.00074 1.87507 A20 1.90900 -0.00005 -0.00049 0.00093 0.00044 1.90944 A21 1.98267 -0.00012 0.00222 -0.00253 -0.00033 1.98235 A22 2.00751 0.00011 0.00064 -0.00108 -0.00044 2.00707 A23 1.99913 0.00025 -0.00049 0.00214 0.00163 2.00076 A24 2.11829 -0.00016 -0.00443 0.00290 -0.00153 2.11676 A25 2.10367 -0.00008 0.00060 0.00007 0.00067 2.10433 A26 2.03752 0.00001 0.00086 -0.00167 -0.00080 2.03671 A27 2.14993 -0.00026 -0.00197 0.00182 -0.00015 2.14978 A28 1.94284 0.00022 0.00076 0.00032 0.00107 1.94391 A29 2.07530 0.00001 0.00021 -0.00044 -0.00022 2.07508 A30 2.10581 -0.00017 0.00024 -0.00036 -0.00011 2.10570 A31 2.10082 -0.00020 -0.00114 0.00017 -0.00098 2.09984 A32 2.08401 0.00016 0.00064 0.00017 0.00081 2.08482 A33 2.09827 0.00004 0.00051 -0.00035 0.00016 2.09844 A34 2.10999 0.00011 -0.00126 0.00072 -0.00053 2.10946 A35 2.07430 -0.00002 -0.00023 -0.00013 -0.00035 2.07394 A36 2.08199 -0.00008 0.00152 -0.00074 0.00077 2.08276 A37 2.00797 0.00040 0.00218 0.00071 0.00288 2.01085 A38 2.06934 -0.00021 -0.00057 -0.00046 -0.00103 2.06831 A39 2.18477 -0.00017 -0.00105 -0.00023 -0.00129 2.18349 A40 2.16549 -0.00048 -0.00462 0.00046 -0.00416 2.16133 A41 2.06471 -0.00033 -0.00182 0.00109 -0.00074 2.06398 A42 2.13265 0.00016 -0.00084 -0.00064 -0.00149 2.13116 A43 2.07574 0.00016 0.00312 -0.00051 0.00259 2.07833 A44 2.18291 0.00022 0.00031 0.00037 0.00067 2.18358 A45 2.03193 -0.00003 -0.00055 0.00099 0.00044 2.03236 A46 2.13155 0.00019 -0.00097 0.00009 -0.00088 2.13067 A47 1.93781 -0.00003 -0.00143 0.00021 -0.00121 1.93660 A48 1.94829 -0.00013 0.00116 -0.00101 0.00014 1.94843 A49 1.99286 -0.00010 0.00041 -0.00017 0.00024 1.99310 A50 2.19264 0.00020 -0.00010 0.00053 0.00042 2.19306 A51 2.09763 -0.00010 -0.00032 -0.00034 -0.00066 2.09697 A52 1.93196 -0.00007 0.00018 0.00006 0.00023 1.93219 A53 2.09977 0.00015 -0.00112 0.00083 -0.00028 2.09948 A54 2.25145 -0.00008 0.00095 -0.00089 0.00005 2.25150 A55 1.99713 -0.00006 0.00011 -0.00037 -0.00026 1.99687 A56 2.07892 -0.00003 0.00013 -0.00025 -0.00012 2.07880 A57 2.20711 0.00010 -0.00025 0.00062 0.00037 2.20749 A58 2.11573 0.00010 -0.00027 0.00063 0.00035 2.11609 A59 2.08788 -0.00007 0.00015 -0.00031 -0.00016 2.08771 A60 2.07957 -0.00004 0.00012 -0.00031 -0.00019 2.07938 A61 2.10633 0.00006 -0.00010 0.00025 0.00016 2.10648 A62 2.10137 -0.00009 0.00044 -0.00068 -0.00024 2.10114 A63 2.07545 0.00004 -0.00034 0.00042 0.00008 2.07553 A64 2.08651 0.00011 -0.00041 0.00062 0.00021 2.08672 A65 2.10178 0.00006 -0.00037 0.00056 0.00020 2.10198 A66 2.09489 -0.00016 0.00077 -0.00118 -0.00041 2.09448 A67 2.10122 -0.00024 0.00080 -0.00131 -0.00050 2.10071 A68 2.09065 -0.00004 -0.00027 0.00031 0.00004 2.09069 A69 2.09132 0.00028 -0.00053 0.00099 0.00046 2.09178 A70 2.08636 0.00019 -0.00068 0.00105 0.00036 2.08672 A71 2.09450 -0.00018 0.00090 -0.00127 -0.00037 2.09413 A72 2.10232 -0.00001 -0.00021 0.00022 0.00001 2.10233 A73 2.10636 -0.00007 0.00026 -0.00030 -0.00004 2.10633 A74 2.07914 -0.00009 0.00063 -0.00088 -0.00025 2.07889 A75 2.09769 0.00016 -0.00089 0.00117 0.00028 2.09797 A76 3.13527 0.00058 0.00336 0.01121 0.01457 3.14984 A77 3.14170 -0.00001 -0.00002 -0.00026 -0.00028 3.14142 D1 0.00739 0.00010 0.00250 -0.00162 0.00087 0.00826 D2 3.13735 0.00008 0.00062 0.00020 0.00082 3.13817 D3 -0.00880 -0.00010 -0.00227 0.00141 -0.00087 -0.00967 D4 3.12814 -0.00004 -0.00092 0.00044 -0.00048 3.12766 D5 -0.88632 0.00002 -0.00291 -0.00142 -0.00433 -0.89066 D6 1.66502 -0.00028 -0.00685 -0.00144 -0.00829 1.65673 D7 2.88379 -0.00002 -0.00631 -0.00099 -0.00730 2.87649 D8 -0.00765 0.00005 -0.00030 0.00126 0.00096 -0.00669 D9 3.13443 -0.00001 -0.00094 0.00082 -0.00012 3.13432 D10 0.00576 0.00000 0.00169 -0.00189 -0.00020 0.00556 D11 -3.13436 0.00006 -0.00217 0.00343 0.00125 -3.13311 D12 -0.00224 0.00008 0.00218 -0.00110 0.00108 -0.00116 D13 3.13166 0.00005 0.00045 -0.00043 0.00001 3.13168 D14 0.00624 -0.00009 -0.00116 -0.00012 -0.00128 0.00496 D15 -3.13583 -0.00003 -0.00054 0.00030 -0.00023 -3.13606 D16 -0.00239 -0.00005 -0.00255 0.00198 -0.00057 -0.00296 D17 3.13781 -0.00011 0.00112 -0.00307 -0.00195 3.13586 D18 -3.13529 -0.00001 -0.00060 0.00125 0.00064 -3.13465 D19 0.00491 -0.00007 0.00306 -0.00380 -0.00074 0.00417 D20 -0.83451 0.00001 0.00708 0.00020 0.00728 -0.82723 D21 -2.98771 0.00014 0.00862 -0.00026 0.00835 -2.97936 D22 1.22129 -0.00006 0.00916 -0.00158 0.00758 1.22887 D23 2.29760 -0.00003 0.00496 0.00101 0.00596 2.30356 D24 0.14441 0.00010 0.00649 0.00054 0.00703 0.15144 D25 -1.92978 -0.00010 0.00704 -0.00078 0.00626 -1.92352 D26 -0.00375 -0.00007 -0.00197 0.00135 -0.00062 -0.00437 D27 -3.13440 -0.00005 -0.00020 -0.00037 -0.00058 -3.13498 D28 -0.00334 -0.00001 0.00015 -0.00022 -0.00007 -0.00341 D29 -3.13803 0.00001 0.00124 -0.00085 0.00039 -3.13764 D30 1.19829 -0.00010 0.00369 -0.00275 0.00094 1.19923 D31 -1.31142 0.00011 0.00581 -0.00107 0.00473 -1.30669 D32 -2.61322 0.00007 0.00693 -0.00249 0.00446 -2.60877 D33 -2.97560 -0.00022 0.00188 -0.00205 -0.00017 -2.97578 D34 0.79787 -0.00000 0.00400 -0.00037 0.00362 0.80149 D35 -0.50393 -0.00005 0.00512 -0.00179 0.00334 -0.50059 D36 -0.87522 -0.00005 0.00115 -0.00035 0.00080 -0.87442 D37 2.89825 0.00016 0.00327 0.00133 0.00459 2.90285 D38 1.59645 0.00012 0.00439 -0.00008 0.00432 1.60077 D39 -0.04040 0.00025 -0.00018 0.00256 0.00237 -0.03803 D40 -2.56539 0.00024 0.00013 0.00168 0.00181 -2.56358 D41 2.46103 -0.00004 -0.00184 0.00040 -0.00144 2.45959 D42 -0.06396 -0.00006 -0.00153 -0.00048 -0.00201 -0.06597 D43 0.07392 -0.00002 -0.00210 0.00196 -0.00014 0.07378 D44 2.66398 0.00004 0.00014 0.00240 0.00255 2.66652 D45 -2.39189 -0.00006 -0.00635 0.00336 -0.00299 -2.39488 D46 0.19816 -0.00001 -0.00410 0.00380 -0.00030 0.19786 D47 -2.89568 0.00015 0.00264 0.00033 0.00298 -2.89271 D48 0.25931 0.00016 0.00201 0.00157 0.00358 0.26289 D49 -0.30037 0.00001 0.00140 0.00174 0.00315 -0.29723 D50 2.85462 0.00002 0.00078 0.00298 0.00375 2.85836 D51 2.26891 0.00004 0.00344 0.00087 0.00432 2.27323 D52 -0.85928 0.00005 0.00281 0.00211 0.00492 -0.85436 D53 0.10092 -0.00001 -0.00342 -0.00109 -0.00451 0.09641 D54 3.09382 0.00000 -0.00035 -0.00159 -0.00193 3.09190 D55 -2.45309 0.00003 -0.00322 -0.00128 -0.00450 -2.45759 D56 0.53981 0.00004 -0.00015 -0.00177 -0.00191 0.53790 D57 1.27219 -0.00007 -0.00530 -0.00037 -0.00566 1.26653 D58 -2.01809 -0.00006 -0.00222 -0.00086 -0.00308 -2.02116 D59 -0.19455 -0.00007 -0.00035 -0.00211 -0.00245 -0.19701 D60 -2.55163 -0.00002 0.00069 -0.00080 -0.00012 -2.55175 D61 2.32034 0.00010 0.00206 -0.00284 -0.00078 2.31956 D62 -0.03674 0.00015 0.00309 -0.00153 0.00155 -0.03518 D63 3.13646 0.00002 0.00074 -0.00035 0.00037 3.13684 D64 -0.20392 0.00005 0.00090 -0.00122 -0.00033 -0.20425 D65 -0.01864 0.00000 0.00138 -0.00160 -0.00023 -0.01887 D66 2.92416 0.00004 0.00153 -0.00246 -0.00093 2.92323 D67 -2.82647 0.00009 -0.00322 0.00010 -0.00314 -2.82961 D68 0.52294 -0.00002 -0.00575 0.00001 -0.00575 0.51719 D69 0.50983 0.00004 -0.00325 0.00085 -0.00243 0.50740 D70 -2.42395 -0.00007 -0.00577 0.00075 -0.00504 -2.42899 D71 -0.27215 -0.00005 0.00435 -0.00087 0.00346 -0.26869 D72 2.64588 0.00006 0.00718 -0.00079 0.00635 2.65224 D73 2.72410 -0.00000 0.00072 0.00098 0.00171 2.72581 D74 -0.26274 0.00003 -0.00241 0.00134 -0.00107 -0.26381 D75 -0.13749 0.00010 0.00649 -0.00013 0.00636 -0.13113 D76 2.99182 0.00007 0.00451 0.00180 0.00631 2.99814 D77 1.18029 0.00003 0.00684 -0.00024 0.00660 1.18689 D78 -1.97358 0.00001 0.00486 0.00169 0.00655 -1.96704 D79 -2.74992 0.00002 0.00479 -0.00108 0.00372 -2.74621 D80 0.37939 0.00000 0.00281 0.00085 0.00366 0.38306 D81 0.00885 0.00008 0.00173 -0.00100 0.00073 0.00957 D82 -3.14025 0.00006 0.00055 -0.00032 0.00022 -3.14002 D83 -3.12759 0.00001 0.00023 0.00007 0.00031 -3.12728 D84 0.00651 -0.00001 -0.00095 0.00075 -0.00020 0.00631 D85 -3.01586 -0.00002 -0.00090 0.00016 -0.00074 -3.01661 D86 0.12627 -0.00001 -0.00093 0.00033 -0.00060 0.12567 D87 0.13355 0.00000 0.00033 -0.00054 -0.00022 0.13333 D88 -3.00750 0.00001 0.00030 -0.00037 -0.00007 -3.00758 D89 -3.13354 0.00000 0.00013 -0.00007 0.00006 -3.13347 D90 0.01693 0.00000 0.00001 0.00011 0.00012 0.01705 D91 0.00752 -0.00001 0.00016 -0.00024 -0.00008 0.00744 D92 -3.12520 -0.00001 0.00004 -0.00006 -0.00002 -3.12522 D93 3.13519 -0.00001 -0.00013 0.00002 -0.00011 3.13508 D94 -0.00494 -0.00001 0.00001 -0.00010 -0.00009 -0.00503 D95 -0.00587 0.00000 -0.00016 0.00018 0.00002 -0.00584 D96 3.13719 0.00000 -0.00002 0.00007 0.00005 3.13724 D97 -0.00396 0.00000 -0.00007 0.00013 0.00006 -0.00390 D98 -3.14110 0.00000 -0.00011 0.00018 0.00007 -3.14103 D99 3.12889 0.00000 0.00005 -0.00005 -0.00000 3.12889 D100 -0.00825 0.00000 0.00001 -0.00000 0.00001 -0.00824 D101 -0.00132 -0.00000 -0.00003 0.00004 0.00001 -0.00131 D102 -3.14035 -0.00000 -0.00006 -0.00005 -0.00012 -3.14047 D103 3.13584 0.00000 0.00001 -0.00001 0.00000 3.13584 D104 -0.00319 -0.00000 -0.00003 -0.00010 -0.00012 -0.00331 D105 0.00294 -0.00000 0.00003 -0.00009 -0.00007 0.00288 D106 -3.13993 -0.00000 0.00010 -0.00013 -0.00003 -3.13996 D107 -3.14121 0.00000 0.00007 -0.00000 0.00006 -3.14115 D108 -0.00090 0.00000 0.00014 -0.00004 0.00010 -0.00080 D109 0.00070 0.00000 0.00007 -0.00002 0.00005 0.00075 D110 3.14081 0.00000 -0.00007 0.00010 0.00002 3.14084 D111 -3.13960 0.00000 -0.00001 0.00002 0.00001 -3.13959 D112 0.00051 0.00000 -0.00015 0.00013 -0.00001 0.00049 Item Value Threshold Converged? Maximum Force 0.000802 0.000002 NO RMS Force 0.000177 0.000001 NO Maximum Displacement 0.051745 0.000006 NO RMS Displacement 0.009603 0.000004 NO Predicted change in Energy=-1.999716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604275 5.318689 7.276364 2 9 0 -1.126077 7.948124 3.849662 3 9 0 3.873286 9.616738 3.841427 4 8 0 3.105142 5.627791 4.899902 5 1 0 3.260857 5.383500 3.966666 6 7 0 5.293519 7.429541 0.957949 7 7 0 4.375492 6.033269 2.467735 8 7 0 4.964227 7.076670 3.089507 9 7 0 2.045797 7.546348 8.474032 10 7 0 -0.359245 9.403075 15.458038 11 6 0 4.596030 6.290929 1.191109 12 6 0 5.502956 7.897893 2.177270 13 6 0 4.933481 7.177514 4.541058 14 6 0 3.529765 6.930648 5.057318 15 6 0 2.413706 8.008839 4.914256 16 6 0 1.053668 7.519887 4.580195 17 6 0 0.106912 8.379425 4.160177 18 6 0 0.340330 9.810395 4.278734 19 6 0 1.629468 10.187618 4.216065 20 6 0 2.655118 9.349013 4.353544 21 6 0 3.059736 7.584209 6.288356 22 6 0 2.275747 6.925936 7.353960 23 6 0 0.975059 5.537400 8.855583 24 6 0 1.308934 6.771591 9.342735 25 6 0 0.949579 7.319410 10.664496 26 6 0 0.332120 6.522648 11.638130 27 6 0 -0.009261 7.051660 12.872813 28 6 0 0.270767 8.395135 13.149927 29 6 0 0.892377 9.200543 12.189686 30 6 0 1.227718 8.660475 10.956754 31 6 0 -0.080092 8.948757 14.429990 32 1 0 4.240607 5.635140 0.409688 33 1 0 6.023869 8.805779 2.444599 34 1 0 0.824557 6.467114 4.689476 35 1 0 -0.482900 10.446139 4.598638 36 1 0 3.686370 8.377085 6.684230 37 1 0 0.399023 4.754082 9.325820 38 1 0 0.121258 5.477778 11.438881 39 1 0 -0.486237 6.431461 13.623005 40 1 0 1.107735 10.239635 12.411309 41 1 0 1.708772 9.274934 10.205187 42 1 0 5.310967 8.158143 4.820073 43 1 0 5.579583 6.405040 4.966657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109896 0.000000 3 F 5.951506 5.270481 0.000000 4 O 2.827670 4.938640 4.197870 0.000000 5 H 3.701698 5.082929 4.279142 0.977166 0.000000 6 N 7.615024 7.059896 3.887845 4.855336 4.167778 7 N 5.595818 5.986956 3.870463 2.773741 1.977727 8 N 5.648854 6.199118 2.864870 2.972033 2.556893 9 N 2.567453 5.622011 5.393261 4.192551 5.144962 10 N 9.352935 11.724304 12.365501 11.735799 12.700935 11 C 6.850269 6.523550 4.313646 4.051869 3.210893 12 C 6.917569 6.836921 2.894765 4.279673 3.814593 13 C 4.692626 6.147366 2.750147 2.423476 2.519144 14 C 3.351133 4.916356 2.968413 1.379319 1.911936 15 C 3.670373 3.696905 2.422122 2.479451 2.916846 16 C 3.523886 2.338451 3.590655 2.809055 3.132451 17 C 4.617448 1.342647 3.977200 4.136190 4.354352 18 C 5.546059 2.408839 3.565182 5.052150 5.312651 19 C 5.750872 3.569680 2.345416 4.841205 5.079682 20 C 5.088287 4.063720 1.348286 3.787945 4.030122 21 C 2.868293 4.858054 3.283367 2.399466 3.205279 22 C 1.743599 4.989727 4.704300 2.897495 3.850105 23 C 1.713966 5.940169 7.083960 4.493644 5.399080 24 C 2.543233 6.122692 6.703369 4.926805 5.885483 25 C 3.988853 7.151615 7.770460 6.382678 7.345112 26 C 4.700308 8.050997 9.105044 7.341263 8.290146 27 C 6.076753 9.136093 10.159711 8.677224 9.633062 28 C 6.763246 9.415196 10.055776 9.151764 10.116464 29 C 6.302088 8.671719 8.874259 8.414383 9.370035 30 C 4.985439 7.520542 7.651232 7.029037 7.983330 31 C 8.196880 10.678890 11.322238 10.582869 11.547907 32 H 7.362176 6.781195 5.269238 4.631561 3.698017 33 H 7.418798 7.336995 2.689570 4.964584 4.654344 34 H 2.935784 2.589141 4.464758 2.439223 2.762649 35 H 6.149574 2.686023 4.498625 6.015088 6.328144 36 H 3.746936 5.601645 3.106961 3.328704 4.065435 37 H 2.443702 6.520440 8.111380 5.260722 6.107928 38 H 4.421673 8.078038 9.430271 7.189180 8.105551 39 H 6.774094 9.910999 11.172766 9.467651 10.410754 40 H 7.129510 9.140172 9.026580 9.037698 9.976471 41 H 4.923495 7.084454 6.730483 6.587682 7.514744 42 H 5.275929 6.513166 2.269839 3.357785 3.553857 43 H 4.724191 6.970987 3.806914 2.594500 2.723971 6 7 8 9 10 6 N 0.000000 7 N 2.252066 0.000000 8 N 2.185519 1.349776 0.000000 9 N 8.188581 6.617590 6.142552 0.000000 10 N 15.687612 14.230998 13.664994 7.616298 0.000000 11 C 1.355466 1.320908 2.087312 7.817975 15.420293 12 C 1.322862 2.198265 1.340452 7.191992 14.594854 13 C 3.609961 2.432965 1.455375 4.893163 12.334768 14 C 4.490495 2.868185 2.439525 3.775604 11.375951 15 C 4.927603 3.706338 3.271667 3.608498 10.991109 16 C 5.577200 4.207973 4.208451 4.018332 11.129698 17 C 6.169071 5.156508 5.141693 4.802358 11.353714 18 C 6.421072 5.816264 5.501630 5.063107 11.208575 19 C 5.625618 5.277870 4.697632 5.027914 11.443445 20 C 4.709097 4.184509 3.477544 4.538645 11.506480 21 C 5.781604 4.328253 3.757302 2.409707 9.953932 22 C 7.090101 5.392678 5.043432 1.300904 8.874428 23 C 9.197930 7.253512 7.178471 2.308232 7.766352 24 C 9.306689 7.564028 7.249627 1.377629 6.863269 25 C 10.634801 8.976521 8.576525 2.459944 5.388202 26 C 11.811190 10.034167 9.738702 3.741145 4.833895 27 C 13.047079 11.337056 10.974939 4.880292 3.512126 28 C 13.221374 11.684879 11.179399 5.072983 2.596196 29 C 12.192556 10.801854 10.193334 4.227626 3.505667 30 C 10.863795 9.427308 8.852317 2.841556 4.830265 31 C 14.583539 13.093810 12.552148 6.477622 1.158108 32 H 2.151531 2.100538 3.127789 8.573422 16.180507 33 H 2.153503 3.225600 2.128043 7.332482 14.506912 34 H 5.901032 4.211115 4.479768 4.120563 11.224222 35 H 7.464683 6.900589 6.580424 5.460932 10.910080 36 H 6.022546 4.873109 4.030636 2.566125 9.715934 37 H 10.056611 8.030065 8.070136 3.351740 7.732542 38 H 11.849540 9.944271 9.783805 4.095505 5.638480 39 H 13.957270 12.175180 11.877644 5.845177 3.494849 40 H 12.513867 11.280355 10.572269 4.861676 3.483449 41 H 10.087978 8.802724 8.127931 2.469513 5.646729 42 H 3.930289 3.305102 2.069945 4.938324 12.118888 43 H 4.147430 2.798689 2.086491 5.108024 12.422841 11 12 13 14 15 11 C 0.000000 12 C 2.092214 0.000000 13 C 3.481676 2.535891 0.000000 14 C 4.061247 3.622668 1.515878 0.000000 15 C 4.644951 4.128785 2.679486 1.558381 0.000000 16 C 5.054164 5.070808 3.895087 2.589576 1.483365 17 C 5.773158 5.768976 4.988530 3.823577 2.455050 18 C 6.327009 5.892921 5.300747 4.367108 2.819288 19 C 5.756303 4.939983 4.481389 3.863507 2.418590 20 C 4.808327 3.866794 3.153016 2.666232 1.472666 21 C 5.478567 4.792572 2.594103 1.470892 1.576647 22 C 6.615715 6.177192 3.878049 2.616706 2.672801 23 C 8.510194 8.406762 6.080642 4.784818 4.869474 24 C 8.802558 8.378679 6.029777 4.829305 4.728924 25 C 10.202913 9.648880 7.306716 6.184573 5.973628 26 C 11.286048 10.869071 8.483502 7.327925 7.193903 27 C 12.579731 12.062142 9.688378 8.580286 8.374102 28 C 12.889876 12.166439 9.865907 8.846248 8.518667 29 C 11.964597 11.099676 8.883956 7.935925 7.527714 30 C 10.598495 9.794822 7.555992 6.564684 6.192171 31 C 14.289791 13.505698 11.227831 10.244551 9.881886 32 H 1.080280 3.136546 4.463991 4.876895 5.409542 33 H 3.151893 1.080311 2.869727 4.069763 4.446077 34 H 5.147196 5.499611 4.172524 2.769173 2.225496 35 H 7.394088 6.941689 6.326484 5.354488 3.798733 36 H 5.945914 4.882857 2.754531 2.182555 2.210901 37 H 9.281718 9.329279 7.023409 5.723556 5.840743 38 H 11.211673 10.981669 8.580591 7.379234 7.364259 39 H 13.431352 13.000988 10.602438 9.473566 9.313436 40 H 12.395699 11.381444 9.271125 8.420024 7.930183 41 H 9.924422 8.985517 6.846917 5.942411 5.485789 42 H 4.143308 2.662517 1.087188 2.176169 2.902634 43 H 3.903224 3.164674 1.093297 2.118074 3.549323 16 17 18 19 20 16 C 0.000000 17 C 1.345945 0.000000 18 C 2.417882 1.454721 0.000000 19 C 2.753347 2.364500 1.344657 0.000000 20 C 2.441662 2.733285 2.361507 1.331960 0.000000 21 C 2.635576 3.725679 4.048414 3.621850 2.649858 22 C 3.088694 4.125134 4.639285 4.571940 3.875271 23 C 4.713319 5.556764 6.293562 6.601356 6.133462 24 C 4.827721 5.557778 5.984700 6.168851 5.774716 25 C 6.088493 6.643785 6.881435 7.090214 6.845164 26 C 7.164465 7.708315 8.060401 8.378673 8.151678 27 C 8.373564 8.813994 9.032776 9.351949 9.217087 28 C 8.649814 8.991256 8.983644 9.212651 9.163589 29 C 7.794547 8.109513 7.953606 8.068225 8.033332 30 C 6.480103 6.894103 6.834159 6.923183 6.790725 31 C 10.017262 10.287282 10.196430 10.429844 10.448749 32 H 5.576915 6.219703 6.900321 6.483179 5.644522 33 H 5.560322 6.175384 6.056065 4.935416 3.909943 34 H 1.082943 2.110001 3.403044 3.835902 3.430619 35 H 3.305197 2.193497 1.088217 2.162243 3.333304 36 H 3.477480 4.379882 4.363115 3.687914 2.727677 37 H 5.531654 6.317619 7.144426 7.559557 7.136307 38 H 7.216728 7.835770 8.371814 8.753648 8.462204 39 H 9.237337 9.679437 9.970748 10.347726 10.212890 40 H 8.290132 8.517230 8.179972 8.211999 8.253192 41 H 5.928734 6.317439 6.105915 6.058784 5.928135 42 H 4.311555 5.250392 5.265949 4.247002 2.947770 43 H 4.677194 5.873563 6.286451 5.520389 4.194685 21 22 23 24 25 21 C 0.000000 22 C 1.477658 0.000000 23 C 3.889211 2.423776 0.000000 24 C 3.613155 2.216703 1.368217 0.000000 25 C 4.865540 3.587923 2.539365 1.475227 0.000000 26 C 6.098105 4.721699 3.021035 2.506986 1.401445 27 C 7.284053 5.974513 4.404544 3.778562 2.422340 28 C 7.450980 6.306482 5.206156 4.267130 2.792013 29 C 6.491200 5.520126 4.953958 3.765429 2.422424 30 C 5.129189 4.133657 3.772580 2.485868 1.400440 31 C 8.832141 7.727353 6.620024 5.705227 4.230123 32 H 6.304924 7.331422 9.055744 9.470246 10.900858 33 H 5.005276 6.456319 8.790535 8.599582 9.773660 34 H 2.966537 3.068541 4.271237 4.688298 6.036795 35 H 4.857578 5.252977 6.659050 6.262542 6.973024 36 H 1.085375 2.131720 4.486624 3.911197 4.944818 37 H 4.931044 3.482423 1.080058 2.213270 2.945517 38 H 6.292822 4.839996 2.721389 2.734658 2.162728 39 H 8.227990 6.868332 5.065870 4.653927 3.406288 40 H 6.953571 6.158054 5.896762 4.635079 3.406477 41 H 4.474955 3.737479 4.040907 2.677765 2.147421 42 H 2.748326 4.141435 6.477171 6.196230 7.340467 43 H 3.080091 4.109244 6.089186 6.125591 7.398539 26 27 28 29 30 26 C 0.000000 27 C 1.385942 0.000000 28 C 2.407384 1.400047 0.000000 29 C 2.790917 2.428438 1.398979 0.000000 30 C 2.415921 2.791001 2.407523 1.387172 0.000000 31 C 3.721613 2.455361 1.438111 2.455210 3.722478 32 H 11.922326 13.243768 13.626844 12.755042 11.378522 33 H 11.051231 12.174697 12.160216 11.020652 9.771436 34 H 6.966302 8.246451 8.695008 7.983068 6.652228 35 H 8.100154 8.955937 8.826051 7.814532 6.822056 36 H 6.263470 7.328916 7.312449 6.228525 4.937585 37 H 2.911886 4.245789 5.281809 5.311887 4.313536 38 H 1.084397 2.133143 3.385410 3.875217 3.403859 39 H 2.148895 1.083947 2.157052 3.409222 3.874924 40 H 3.874967 3.409377 2.155980 1.084070 2.150318 41 H 3.394639 3.874379 3.393140 2.147154 1.083433 42 H 8.599399 9.714718 9.738904 8.655734 7.388107 43 H 8.488714 9.703639 9.955396 9.053004 7.739961 31 32 33 34 35 31 C 0.000000 32 H 15.040524 0.000000 33 H 13.450963 4.168194 0.000000 34 H 10.092302 5.538787 6.127126 0.000000 35 H 9.952884 7.937539 7.047602 4.189311 0.000000 36 H 8.631909 6.869884 4.860262 3.977059 5.100342 37 H 6.624002 9.748407 9.767617 4.960972 7.451412 38 H 4.586390 11.774417 11.261151 6.857687 8.475762 39 H 2.674502 14.055921 13.152020 9.029251 9.877087 40 H 2.674392 13.230841 11.205339 8.598767 7.975625 41 H 4.599499 10.752213 8.891957 6.252100 6.132580 42 H 11.047131 5.192563 2.563306 4.796301 6.233205 43 H 11.316232 4.811608 3.510230 4.763502 7.295178 36 37 38 39 40 36 H 0.000000 37 H 5.559748 0.000000 38 H 6.612315 2.250759 0.000000 39 H 8.327227 4.697136 2.459463 0.000000 40 H 6.551174 6.333546 4.959237 4.302458 0.000000 41 H 4.136928 4.788197 4.296579 4.958315 2.481706 42 H 2.482404 7.484423 8.827573 10.680853 8.923375 43 H 3.228510 6.968943 8.517207 10.570110 9.493386 41 42 43 41 H 0.000000 42 H 6.574381 0.000000 43 H 7.117702 1.779611 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266600 0.0637511 0.0618363 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5759034481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-11124.chk" B after Tr= 0.011020 -0.006671 0.005388 Rot= 1.000000 0.000153 0.000044 -0.000298 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2856 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3278 3185. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22362526 A.U. after 11 cycles NFock= 11 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 0.000149588 0.000100843 0.000025874 2 9 0.000520372 0.000261210 0.000067258 3 9 0.000562657 0.000040887 -0.000105259 4 8 0.000011434 0.000028452 0.000476980 5 1 0.000010050 -0.000077811 -0.000600683 6 7 -0.000155421 -0.000251047 0.001020810 7 7 -0.000075308 -0.000103929 -0.000321498 8 7 -0.000018317 0.000419650 0.000779397 9 7 0.000072533 -0.000198042 -0.000344616 10 7 -0.000063879 -0.000373599 -0.000088865 11 6 -0.000109182 -0.000160933 -0.000499879 12 6 0.000287493 0.000232792 -0.000698776 13 6 0.000301692 -0.000164924 -0.000240611 14 6 -0.000321079 0.000246018 0.000176359 15 6 -0.000130143 -0.000002712 -0.000114102 16 6 0.000442907 -0.000113578 0.000085887 17 6 -0.000927897 -0.000077234 -0.000201277 18 6 0.000339908 -0.000348853 0.000135287 19 6 0.000089317 0.000116940 -0.000176698 20 6 -0.000662423 -0.000011412 0.000203765 21 6 0.000112349 -0.000082640 -0.000123037 22 6 -0.000018547 0.000309596 0.000140150 23 6 -0.000069101 -0.000055625 -0.000016822 24 6 -0.000115896 -0.000102705 0.000130096 25 6 -0.000037040 -0.000285456 -0.000006486 26 6 -0.000045424 0.000154107 0.000207681 27 6 0.000149077 -0.000151111 -0.000457252 28 6 -0.000189363 -0.000130479 0.000381022 29 6 0.000049758 -0.000294808 -0.000315409 30 6 0.000006200 0.000394526 0.000242603 31 6 0.000201859 0.000666353 -0.000048385 32 1 -0.000014441 -0.000049537 -0.000047828 33 1 -0.000044768 0.000092177 -0.000005735 34 1 -0.000059974 -0.000010458 0.000103656 35 1 -0.000114738 0.000029654 0.000002176 36 1 0.000016721 0.000005637 0.000059602 37 1 -0.000059852 0.000021953 0.000129833 38 1 -0.000006416 -0.000082429 -0.000065492 39 1 -0.000029548 -0.000003120 0.000075575 40 1 -0.000006952 0.000079354 0.000069810 41 1 0.000004760 -0.000049551 -0.000037156 42 1 -0.000013182 0.000044208 -0.000005720 43 1 -0.000039781 -0.000062363 0.000007767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020810 RMS 0.000259382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709620 RMS 0.000135138 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= -1.32D-05 DEPred=-2.00D-05 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.5215D-01 1.1221D-01 Trust test= 6.60D-01 RLast= 3.74D-02 DXMaxT set to 3.28D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.01032 0.01065 0.01103 0.01160 Eigenvalues --- 0.01436 0.01539 0.01574 0.01637 0.01663 Eigenvalues --- 0.01768 0.01787 0.01832 0.01924 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 0.02498 Eigenvalues --- 0.02539 0.02569 0.02577 0.02683 0.02910 Eigenvalues --- 0.03146 0.04506 0.04932 0.05497 0.05998 Eigenvalues --- 0.07148 0.09191 0.09289 0.11302 0.12715 Eigenvalues --- 0.13111 0.15727 0.15907 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16055 Eigenvalues --- 0.16159 0.17837 0.18040 0.20423 0.20886 Eigenvalues --- 0.22009 0.22742 0.22928 0.23222 0.23421 Eigenvalues --- 0.23666 0.23927 0.24245 0.24494 0.24644 Eigenvalues --- 0.24882 0.24980 0.24995 0.25000 0.26030 Eigenvalues --- 0.29219 0.29738 0.30380 0.31222 0.32016 Eigenvalues --- 0.33054 0.33378 0.33844 0.34385 0.34898 Eigenvalues --- 0.35003 0.35075 0.35134 0.35225 0.35259 Eigenvalues --- 0.35359 0.35437 0.35463 0.35551 0.35630 Eigenvalues --- 0.35913 0.35936 0.36027 0.39749 0.40876 Eigenvalues --- 0.41838 0.41986 0.42499 0.45723 0.46117 Eigenvalues --- 0.46716 0.47744 0.47930 0.48631 0.49008 Eigenvalues --- 0.50018 0.51026 0.51442 0.52991 0.54456 Eigenvalues --- 0.54815 0.56649 0.57832 0.58543 0.61835 Eigenvalues --- 0.62866 0.65500 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.56501435D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78748 0.47270 0.22636 -0.29387 -0.23567 RFO-DIIS coefs: 0.04299 Iteration 1 RMS(Cart)= 0.00559322 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29492 -0.00001 -0.00027 0.00002 -0.00024 3.29468 R2 3.23893 0.00008 -0.00007 0.00026 0.00019 3.23911 R3 2.53724 -0.00058 0.00061 -0.00094 -0.00033 2.53691 R4 2.54789 0.00056 -0.00045 0.00089 0.00044 2.54833 R5 1.84658 0.00059 -0.00017 0.00106 0.00090 1.84747 R6 2.60654 0.00006 -0.00058 0.00027 -0.00031 2.60623 R7 2.56146 -0.00015 -0.00018 -0.00022 -0.00040 2.56106 R8 2.49985 -0.00038 0.00002 -0.00043 -0.00041 2.49943 R9 2.55071 0.00056 -0.00104 0.00129 0.00025 2.55096 R10 2.49615 -0.00005 0.00025 -0.00015 0.00010 2.49626 R11 2.53309 0.00026 -0.00009 0.00033 0.00024 2.53333 R12 2.75026 -0.00024 0.00055 -0.00098 -0.00043 2.74983 R13 2.45835 -0.00029 0.00021 -0.00043 -0.00022 2.45813 R14 2.60334 0.00018 -0.00060 0.00036 -0.00024 2.60310 R15 2.18851 -0.00021 0.00001 -0.00016 -0.00015 2.18836 R16 2.04143 0.00007 -0.00015 0.00027 0.00013 2.04156 R17 2.04149 0.00005 -0.00005 0.00019 0.00014 2.04163 R18 2.86459 0.00011 -0.00025 0.00012 -0.00013 2.86446 R19 2.05449 0.00003 0.00012 -0.00006 0.00006 2.05455 R20 2.06603 0.00002 0.00017 0.00012 0.00029 2.06632 R21 2.94491 -0.00019 0.00136 -0.00087 0.00049 2.94540 R22 2.77958 -0.00002 -0.00036 0.00013 -0.00023 2.77935 R23 2.80315 -0.00014 -0.00051 0.00002 -0.00050 2.80266 R24 2.78294 -0.00005 -0.00131 0.00086 -0.00044 2.78249 R25 2.97943 -0.00001 0.00094 0.00008 0.00103 2.98046 R26 2.54347 0.00022 -0.00008 0.00024 0.00016 2.54363 R27 2.04647 0.00003 -0.00011 0.00016 0.00006 2.04652 R28 2.74902 -0.00010 -0.00063 -0.00012 -0.00075 2.74828 R29 2.54103 0.00002 0.00087 -0.00044 0.00042 2.54146 R30 2.05643 0.00010 -0.00004 0.00023 0.00019 2.05662 R31 2.51704 -0.00013 0.00099 -0.00058 0.00042 2.51746 R32 2.79237 0.00001 -0.00016 0.00011 -0.00005 2.79232 R33 2.05106 0.00004 0.00002 0.00013 0.00015 2.05121 R34 2.58555 -0.00009 0.00015 -0.00020 -0.00005 2.58551 R35 2.04101 0.00007 -0.00011 0.00021 0.00010 2.04112 R36 2.78777 -0.00007 0.00010 -0.00019 -0.00010 2.78768 R37 2.64835 -0.00008 -0.00007 -0.00017 -0.00024 2.64811 R38 2.64645 0.00019 -0.00049 0.00031 -0.00019 2.64626 R39 2.61905 -0.00021 0.00035 -0.00039 -0.00004 2.61901 R40 2.04921 0.00009 -0.00006 0.00026 0.00020 2.04942 R41 2.64571 0.00014 -0.00030 0.00020 -0.00010 2.64560 R42 2.04836 0.00007 -0.00007 0.00018 0.00011 2.04848 R43 2.64369 0.00002 -0.00016 0.00006 -0.00011 2.64358 R44 2.71764 -0.00004 0.00029 -0.00004 0.00025 2.71788 R45 2.62138 -0.00024 0.00043 -0.00040 0.00004 2.62141 R46 2.04860 0.00009 -0.00012 0.00023 0.00012 2.04871 R47 2.04739 0.00000 0.00009 0.00003 0.00011 2.04751 A1 1.55354 0.00013 -0.00073 0.00058 -0.00014 1.55340 A2 1.87138 -0.00007 -0.00089 0.00058 -0.00031 1.87107 A3 1.79294 0.00066 -0.00232 0.00300 0.00068 1.79362 A4 1.79425 0.00018 -0.00126 0.00150 0.00024 1.79449 A5 1.91282 -0.00019 0.00011 -0.00032 -0.00021 1.91261 A6 2.09877 -0.00010 0.00095 -0.00088 0.00007 2.09884 A7 2.27155 0.00028 -0.00107 0.00121 0.00014 2.27169 A8 1.94901 0.00013 -0.00039 0.00057 0.00018 1.94919 A9 1.99986 -0.00040 0.00213 -0.00259 -0.00046 1.99939 A10 2.15893 0.00021 -0.00121 0.00131 0.00010 2.15903 A11 2.12440 0.00020 -0.00092 0.00128 0.00036 2.12476 A12 1.92489 -0.00025 0.00133 -0.00158 -0.00024 1.92465 A13 2.21676 0.00011 -0.00095 0.00077 -0.00018 2.21658 A14 2.14153 0.00014 -0.00038 0.00080 0.00042 2.14195 A15 1.92618 -0.00024 0.00142 -0.00225 -0.00084 1.92534 A16 1.88718 0.00007 -0.00129 0.00112 -0.00017 1.88700 A17 1.90373 0.00009 0.00064 -0.00030 0.00034 1.90407 A18 1.96169 0.00006 -0.00108 0.00090 -0.00018 1.96150 A19 1.87507 0.00002 0.00051 -0.00010 0.00041 1.87548 A20 1.90944 -0.00000 -0.00013 0.00060 0.00047 1.90991 A21 1.98235 -0.00006 0.00091 -0.00139 -0.00049 1.98186 A22 2.00707 -0.00001 0.00165 -0.00177 -0.00012 2.00695 A23 2.00076 0.00004 -0.00105 0.00199 0.00094 2.00170 A24 2.11676 0.00001 -0.00253 0.00187 -0.00065 2.11610 A25 2.10433 0.00003 0.00042 0.00003 0.00046 2.10479 A26 2.03671 -0.00007 0.00041 -0.00104 -0.00062 2.03609 A27 2.14978 -0.00006 -0.00089 0.00055 -0.00034 2.14944 A28 1.94391 0.00012 0.00053 0.00024 0.00077 1.94468 A29 2.07508 -0.00006 0.00033 -0.00046 -0.00013 2.07495 A30 2.10570 -0.00004 -0.00039 0.00042 0.00003 2.10573 A31 2.09984 -0.00005 -0.00073 0.00024 -0.00050 2.09934 A32 2.08482 0.00005 0.00053 -0.00006 0.00048 2.08531 A33 2.09844 0.00000 0.00019 -0.00019 0.00001 2.09845 A34 2.10946 0.00019 -0.00089 0.00089 0.00001 2.10947 A35 2.07394 -0.00002 -0.00022 0.00002 -0.00019 2.07375 A36 2.08276 -0.00017 0.00097 -0.00083 0.00013 2.08289 A37 2.01085 0.00024 0.00144 0.00030 0.00173 2.01258 A38 2.06831 -0.00016 -0.00052 -0.00021 -0.00073 2.06758 A39 2.18349 -0.00006 -0.00096 0.00027 -0.00069 2.18280 A40 2.16133 -0.00018 -0.00254 0.00045 -0.00210 2.15923 A41 2.06398 -0.00016 -0.00103 0.00051 -0.00053 2.06345 A42 2.13116 0.00012 -0.00049 -0.00010 -0.00060 2.13057 A43 2.07833 0.00005 0.00179 -0.00052 0.00126 2.07960 A44 2.18358 0.00001 0.00012 0.00009 0.00021 2.18380 A45 2.03236 0.00004 0.00008 0.00041 0.00049 2.03285 A46 2.13067 0.00001 -0.00016 -0.00017 -0.00033 2.13034 A47 1.93660 0.00005 -0.00118 0.00063 -0.00055 1.93605 A48 1.94843 -0.00003 0.00038 -0.00042 -0.00005 1.94837 A49 1.99310 -0.00011 0.00075 -0.00068 0.00007 1.99317 A50 2.19306 -0.00003 -0.00017 0.00032 0.00015 2.19321 A51 2.09697 0.00015 -0.00058 0.00036 -0.00023 2.09674 A52 1.93219 -0.00015 0.00061 -0.00053 0.00007 1.93226 A53 2.09948 0.00020 -0.00085 0.00104 0.00018 2.09967 A54 2.25150 -0.00005 0.00025 -0.00050 -0.00025 2.25125 A55 1.99687 0.00001 -0.00024 0.00006 -0.00019 1.99668 A56 2.07880 -0.00000 -0.00012 -0.00001 -0.00013 2.07867 A57 2.20749 -0.00000 0.00036 -0.00004 0.00031 2.20780 A58 2.11609 0.00001 0.00027 0.00005 0.00031 2.11640 A59 2.08771 -0.00003 -0.00008 -0.00009 -0.00017 2.08754 A60 2.07938 0.00002 -0.00019 0.00005 -0.00014 2.07924 A61 2.10648 -0.00002 0.00011 -0.00002 0.00009 2.10657 A62 2.10114 -0.00004 -0.00001 -0.00027 -0.00028 2.10085 A63 2.07553 0.00006 -0.00009 0.00029 0.00019 2.07573 A64 2.08672 0.00008 0.00002 0.00026 0.00029 2.08701 A65 2.10198 0.00001 0.00002 0.00020 0.00022 2.10220 A66 2.09448 -0.00009 -0.00004 -0.00047 -0.00051 2.09397 A67 2.10071 -0.00011 -0.00009 -0.00047 -0.00057 2.10015 A68 2.09069 0.00018 0.00014 0.00018 0.00032 2.09101 A69 2.09178 -0.00008 -0.00005 0.00029 0.00025 2.09202 A70 2.08672 0.00008 -0.00001 0.00043 0.00042 2.08714 A71 2.09413 -0.00010 0.00003 -0.00054 -0.00052 2.09362 A72 2.10233 0.00002 -0.00002 0.00011 0.00009 2.10242 A73 2.10633 -0.00005 0.00016 -0.00025 -0.00009 2.10624 A74 2.07889 -0.00004 -0.00004 -0.00030 -0.00035 2.07855 A75 2.09797 0.00009 -0.00012 0.00056 0.00044 2.09840 A76 3.14984 -0.00071 -0.00281 -0.00408 -0.00689 3.14295 A77 3.14142 0.00001 0.00009 -0.00001 0.00008 3.14150 D1 0.00826 0.00004 0.00045 0.00018 0.00064 0.00890 D2 3.13817 0.00002 -0.00024 0.00074 0.00050 3.13866 D3 -0.00967 -0.00004 -0.00032 -0.00030 -0.00061 -0.01028 D4 3.12766 -0.00001 -0.00040 0.00005 -0.00035 3.12731 D5 -0.89066 -0.00003 -0.00212 -0.00054 -0.00266 -0.89331 D6 1.65673 -0.00011 -0.00300 -0.00175 -0.00476 1.65198 D7 2.87649 -0.00005 -0.00266 -0.00142 -0.00408 2.87241 D8 -0.00669 -0.00001 -0.00063 0.00089 0.00026 -0.00643 D9 3.13432 0.00000 -0.00055 0.00060 0.00006 3.13437 D10 0.00556 0.00002 0.00111 -0.00107 0.00004 0.00560 D11 -3.13311 0.00004 -0.00013 0.00163 0.00150 -3.13162 D12 -0.00116 0.00001 0.00081 -0.00036 0.00045 -0.00071 D13 3.13168 0.00003 0.00001 0.00025 0.00026 3.13194 D14 0.00496 -0.00000 -0.00010 -0.00035 -0.00045 0.00451 D15 -3.13606 -0.00002 -0.00018 -0.00007 -0.00024 -3.13630 D16 -0.00296 -0.00002 -0.00127 0.00095 -0.00032 -0.00328 D17 3.13586 -0.00004 -0.00010 -0.00160 -0.00170 3.13416 D18 -3.13465 -0.00003 -0.00038 0.00027 -0.00011 -3.13476 D19 0.00417 -0.00006 0.00079 -0.00228 -0.00149 0.00268 D20 -0.82723 -0.00000 0.00347 -0.00078 0.00268 -0.82455 D21 -2.97936 0.00003 0.00476 -0.00120 0.00355 -2.97580 D22 1.22887 -0.00006 0.00530 -0.00240 0.00290 1.23176 D23 2.30356 0.00001 0.00249 -0.00004 0.00245 2.30601 D24 0.15144 0.00004 0.00378 -0.00046 0.00332 0.15476 D25 -1.92352 -0.00005 0.00432 -0.00165 0.00266 -1.92086 D26 -0.00437 -0.00003 -0.00045 -0.00002 -0.00047 -0.00484 D27 -3.13498 -0.00001 0.00020 -0.00054 -0.00034 -3.13532 D28 -0.00341 -0.00000 0.00020 -0.00022 -0.00002 -0.00344 D29 -3.13764 -0.00000 0.00068 -0.00054 0.00014 -3.13750 D30 1.19923 -0.00003 0.00417 -0.00216 0.00201 1.20124 D31 -1.30669 0.00007 0.00344 0.00061 0.00405 -1.30264 D32 -2.60877 0.00000 0.00417 -0.00049 0.00368 -2.60509 D33 -2.97578 -0.00006 0.00278 -0.00171 0.00108 -2.97470 D34 0.80149 0.00004 0.00205 0.00107 0.00312 0.80461 D35 -0.50059 -0.00004 0.00278 -0.00004 0.00275 -0.49784 D36 -0.87442 -0.00001 0.00230 -0.00048 0.00182 -0.87259 D37 2.90285 0.00009 0.00157 0.00230 0.00387 2.90671 D38 1.60077 0.00002 0.00230 0.00119 0.00350 1.60427 D39 -0.03803 0.00010 -0.00188 0.00308 0.00120 -0.03683 D40 -2.56358 0.00006 -0.00218 0.00349 0.00131 -2.56228 D41 2.45959 -0.00002 -0.00141 0.00042 -0.00099 2.45859 D42 -0.06597 -0.00006 -0.00172 0.00083 -0.00089 -0.06686 D43 0.07378 -0.00002 -0.00243 0.00235 -0.00008 0.07370 D44 2.66652 0.00000 -0.00111 0.00240 0.00129 2.66781 D45 -2.39488 -0.00001 -0.00313 0.00187 -0.00126 -2.39614 D46 0.19786 0.00002 -0.00181 0.00191 0.00011 0.19797 D47 -2.89271 0.00005 0.00157 0.00087 0.00244 -2.89026 D48 0.26289 0.00007 0.00141 0.00169 0.00309 0.26598 D49 -0.29723 0.00003 0.00135 0.00068 0.00203 -0.29519 D50 2.85836 0.00004 0.00119 0.00150 0.00268 2.86105 D51 2.27323 0.00006 0.00197 0.00116 0.00314 2.27637 D52 -0.85436 0.00007 0.00181 0.00198 0.00379 -0.85057 D53 0.09641 -0.00005 -0.00202 -0.00119 -0.00321 0.09320 D54 3.09190 -0.00003 -0.00022 -0.00197 -0.00219 3.08971 D55 -2.45759 -0.00003 -0.00231 -0.00040 -0.00270 -2.46029 D56 0.53790 -0.00001 -0.00051 -0.00118 -0.00168 0.53622 D57 1.26653 -0.00006 -0.00322 -0.00056 -0.00378 1.26275 D58 -2.02116 -0.00004 -0.00142 -0.00134 -0.00276 -2.02392 D59 -0.19701 -0.00002 -0.00026 -0.00098 -0.00123 -0.19824 D60 -2.55175 -0.00003 0.00082 -0.00088 -0.00005 -2.55180 D61 2.31956 0.00007 0.00076 -0.00055 0.00022 2.31977 D62 -0.03518 0.00005 0.00184 -0.00045 0.00139 -0.03379 D63 3.13684 -0.00001 0.00132 -0.00132 -0.00002 3.13682 D64 -0.20425 0.00002 0.00049 -0.00082 -0.00033 -0.20458 D65 -0.01887 -0.00003 0.00148 -0.00215 -0.00067 -0.01954 D66 2.92323 0.00001 0.00066 -0.00164 -0.00098 2.92225 D67 -2.82961 0.00008 -0.00333 0.00204 -0.00131 -2.83092 D68 0.51719 -0.00000 -0.00303 0.00023 -0.00281 0.51438 D69 0.50740 0.00003 -0.00245 0.00144 -0.00103 0.50637 D70 -2.42899 -0.00006 -0.00214 -0.00037 -0.00252 -2.43151 D71 -0.26869 -0.00007 0.00324 -0.00202 0.00121 -0.26748 D72 2.65224 0.00001 0.00300 -0.00014 0.00284 2.65508 D73 2.72581 0.00004 0.00022 0.00111 0.00134 2.72715 D74 -0.26381 0.00005 -0.00161 0.00187 0.00026 -0.26355 D75 -0.13113 0.00007 0.00368 0.00014 0.00382 -0.12730 D76 2.99814 0.00006 0.00296 0.00071 0.00368 3.00182 D77 1.18689 -0.00001 0.00418 -0.00044 0.00375 1.19063 D78 -1.96704 -0.00003 0.00346 0.00014 0.00360 -1.96344 D79 -2.74621 0.00004 0.00249 -0.00012 0.00237 -2.74384 D80 0.38306 0.00002 0.00177 0.00045 0.00222 0.38528 D81 0.00957 0.00003 0.00015 0.00036 0.00050 0.01008 D82 -3.14002 0.00003 -0.00038 0.00070 0.00032 -3.13970 D83 -3.12728 0.00000 0.00024 -0.00004 0.00021 -3.12707 D84 0.00631 0.00000 -0.00029 0.00031 0.00002 0.00633 D85 -3.01661 -0.00001 -0.00035 -0.00013 -0.00047 -3.01708 D86 0.12567 -0.00000 -0.00045 0.00012 -0.00033 0.12534 D87 0.13333 -0.00001 0.00020 -0.00049 -0.00028 0.13305 D88 -3.00758 -0.00000 0.00010 -0.00023 -0.00014 -3.00772 D89 -3.13347 0.00000 -0.00003 0.00006 0.00002 -3.13345 D90 0.01705 -0.00000 0.00007 -0.00000 0.00007 0.01713 D91 0.00744 -0.00000 0.00007 -0.00019 -0.00012 0.00732 D92 -3.12522 -0.00001 0.00018 -0.00025 -0.00007 -3.12529 D93 3.13508 -0.00000 0.00001 -0.00008 -0.00007 3.13501 D94 -0.00503 -0.00000 0.00007 -0.00017 -0.00009 -0.00512 D95 -0.00584 0.00000 -0.00009 0.00016 0.00007 -0.00577 D96 3.13724 0.00000 -0.00003 0.00008 0.00005 3.13728 D97 -0.00390 0.00000 -0.00005 0.00013 0.00008 -0.00381 D98 -3.14103 0.00000 0.00005 0.00002 0.00007 -3.14096 D99 3.12889 0.00001 -0.00015 0.00019 0.00003 3.12893 D100 -0.00824 0.00000 -0.00006 0.00008 0.00002 -0.00822 D101 -0.00131 -0.00000 0.00004 -0.00004 -0.00000 -0.00131 D102 -3.14047 -0.00000 -0.00002 -0.00007 -0.00008 -3.14055 D103 3.13584 0.00000 -0.00006 0.00007 0.00001 3.13586 D104 -0.00331 0.00000 -0.00011 0.00004 -0.00007 -0.00338 D105 0.00288 0.00000 -0.00006 0.00001 -0.00005 0.00283 D106 -3.13996 -0.00000 0.00003 -0.00008 -0.00005 -3.14001 D107 -3.14115 0.00000 -0.00000 0.00004 0.00004 -3.14112 D108 -0.00080 -0.00000 0.00009 -0.00006 0.00003 -0.00077 D109 0.00075 -0.00000 0.00009 -0.00008 0.00001 0.00076 D110 3.14084 0.00000 0.00003 0.00001 0.00004 3.14087 D111 -3.13959 0.00000 -0.00000 0.00002 0.00002 -3.13958 D112 0.00049 0.00000 -0.00007 0.00011 0.00004 0.00053 Item Value Threshold Converged? Maximum Force 0.000710 0.000002 NO RMS Force 0.000135 0.000001 NO Maximum Displacement 0.030135 0.000006 NO RMS Displacement 0.005593 0.000004 NO Predicted change in Energy=-1.024279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.610991 5.313745 7.280180 2 9 0 -1.122454 7.946832 3.851200 3 9 0 3.878396 9.613911 3.847358 4 8 0 3.106954 5.625146 4.899215 5 1 0 3.258890 5.383719 3.964117 6 7 0 5.285877 7.437432 0.957447 7 7 0 4.366465 6.039785 2.464416 8 7 0 4.961325 7.078520 3.088456 9 7 0 2.047966 7.543667 8.474988 10 7 0 -0.368743 9.403569 15.455479 11 6 0 4.584677 6.300828 1.188022 12 6 0 5.500697 7.900903 2.177460 13 6 0 4.935082 7.174182 4.540221 14 6 0 3.532203 6.927391 5.058584 15 6 0 2.416456 8.006440 4.916735 16 6 0 1.056519 7.517622 4.583240 17 6 0 0.110674 8.377411 4.161417 18 6 0 0.345007 9.807997 4.277934 19 6 0 1.634126 10.186358 4.216921 20 6 0 2.658683 9.346418 4.356521 21 6 0 3.063673 7.580246 6.290419 22 6 0 2.279748 6.922065 7.356090 23 6 0 0.979293 5.534253 8.858266 24 6 0 1.311228 6.769463 9.344091 25 6 0 0.949975 7.319075 10.664533 26 6 0 0.332041 6.523800 11.638902 27 6 0 -0.011044 7.054773 12.872247 28 6 0 0.267510 8.398861 13.147588 29 6 0 0.889523 9.202667 12.186350 30 6 0 1.226710 8.660782 10.954698 31 6 0 -0.085231 8.954648 14.426342 32 1 0 4.224661 5.649298 0.405049 33 1 0 6.024910 8.806624 2.445978 34 1 0 0.826200 6.465319 4.694787 35 1 0 -0.479144 10.444541 4.594195 36 1 0 3.690389 8.373166 6.686295 37 1 0 0.403507 4.751069 9.329157 38 1 0 0.122208 5.478339 11.441090 39 1 0 -0.488394 6.435723 13.623236 40 1 0 1.103733 10.242363 12.406555 41 1 0 1.708167 9.274024 10.202308 42 1 0 5.314068 8.153649 4.821408 43 1 0 5.581477 6.399375 4.961500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.114956 0.000000 3 F 5.951203 5.271401 0.000000 4 O 2.829111 4.937252 4.196638 0.000000 5 H 3.703612 5.077251 4.276908 0.977641 0.000000 6 N 7.615235 7.049823 3.881965 4.854856 4.167311 7 N 5.595655 5.973963 3.863304 2.772461 1.976423 8 N 5.648869 6.192585 2.859523 2.971504 2.556837 9 N 2.567307 5.620811 5.389930 4.193844 5.145841 10 N 9.353156 11.719618 12.362479 11.738469 12.703162 11 C 6.850660 6.509470 4.306672 4.051317 3.210219 12 C 6.918161 6.831519 2.890470 4.279839 3.814978 13 C 4.692354 6.145363 2.747530 2.422899 2.519380 14 C 3.351179 4.915574 2.967205 1.379158 1.911932 15 C 3.672227 3.696323 2.421735 2.479446 2.914763 16 C 3.526755 2.338381 3.591510 2.808129 3.128465 17 C 4.622087 1.342474 3.977851 4.134852 4.348837 18 C 5.551081 2.408211 3.564815 5.050800 5.306923 19 C 5.755558 3.570429 2.345426 4.841425 5.076328 20 C 5.089980 4.063396 1.348518 3.787259 4.027060 21 C 2.868265 4.858790 3.281480 2.399945 3.205390 22 C 1.743471 4.990930 4.702437 2.898707 3.851066 23 C 1.714066 5.942103 7.082203 4.495474 5.401104 24 C 2.543364 6.122161 6.700396 4.928591 5.887087 25 C 3.989002 7.149164 7.766325 6.384422 7.346582 26 C 4.700893 8.049153 9.101295 7.343779 8.292681 27 C 6.077285 9.132923 10.155075 8.679572 9.635335 28 C 6.763827 9.410587 10.050329 9.153774 10.118082 29 C 6.301962 8.666019 8.867991 8.415342 9.370345 30 C 4.985220 7.515849 7.645533 7.029885 7.983554 31 C 8.197620 10.673572 11.316354 10.584979 11.549582 32 H 7.362832 6.763598 5.261896 4.631132 3.697325 33 H 7.419731 7.334761 2.687583 4.965344 4.655308 34 H 2.937053 2.589164 4.466281 2.439164 2.760746 35 H 6.156968 2.684108 4.498430 6.014956 6.323117 36 H 3.746552 5.602052 3.103926 3.329514 4.066109 37 H 2.443957 6.522996 8.110007 5.262796 6.110410 38 H 4.422299 8.077689 9.427442 7.192105 8.108813 39 H 6.774999 9.908490 11.168595 9.470591 10.413810 40 H 7.129397 9.133426 9.019621 9.038348 9.976266 41 H 4.922610 7.078872 6.723899 6.587390 7.513605 42 H 5.274789 6.512518 2.267662 3.357191 3.554042 43 H 4.724366 6.969224 3.804608 2.593564 2.724104 6 7 8 9 10 6 N 0.000000 7 N 2.251598 0.000000 8 N 2.185259 1.349910 0.000000 9 N 8.185890 6.615442 6.141559 0.000000 10 N 15.685451 14.230423 13.665969 7.617543 0.000000 11 C 1.355255 1.320963 2.087659 7.815333 15.418291 12 C 1.322644 2.198315 1.340578 7.190816 14.595003 13 C 3.609520 2.432930 1.455150 4.894318 12.338702 14 C 4.489414 2.865928 2.438571 3.775524 11.377358 15 C 4.922734 3.699208 3.268026 3.607092 10.989742 16 C 5.571381 4.198710 4.204129 4.016136 11.126264 17 C 6.158873 5.143546 5.134897 4.801575 11.350712 18 C 6.407606 5.801758 5.493204 5.063845 11.207609 19 C 5.613916 5.266025 4.690665 5.028540 11.442439 20 C 4.701073 4.174974 3.471816 4.537032 11.504583 21 C 5.779203 4.325343 3.755712 2.409428 9.955114 22 C 7.088375 5.390852 5.042621 1.300786 8.875385 23 C 9.197375 7.253262 7.178582 2.307966 7.766082 24 C 9.304828 7.562859 7.249254 1.377502 6.863663 25 C 10.632102 8.975016 8.575881 2.459702 5.388626 26 C 11.809687 10.034044 9.738998 3.740972 4.832228 27 C 13.044779 11.336478 10.974861 4.880002 3.509684 28 C 13.217711 11.683186 11.178610 5.072925 2.596270 29 C 12.187380 10.798562 10.191331 4.227112 3.508675 30 C 10.859027 9.424043 8.850348 2.841016 4.832621 31 C 14.579503 13.092047 12.551304 6.477655 1.158029 32 H 2.151452 2.100853 3.128262 8.570330 16.177433 33 H 2.153273 3.225862 2.128459 7.332129 14.508007 34 H 5.899274 4.205842 4.478344 4.116487 11.218453 35 H 7.450108 6.886056 6.572370 5.464606 10.911613 36 H 6.020041 4.870935 4.029371 2.566134 9.717863 37 H 10.056820 8.030597 8.070754 3.351485 7.731361 38 H 11.849401 9.945331 9.784892 4.095349 5.635937 39 H 13.955925 12.175618 11.878308 5.845093 3.489920 40 H 12.507600 11.276223 10.569668 4.861250 3.488222 41 H 10.081694 8.797831 8.124664 2.468448 5.650322 42 H 3.929880 3.304812 2.069650 4.938436 12.121885 43 H 4.146973 2.800177 2.086653 5.112701 12.431971 11 12 13 14 15 11 C 0.000000 12 C 2.092444 0.000000 13 C 3.481777 2.535879 0.000000 14 C 4.059745 3.622646 1.515808 0.000000 15 C 4.638275 4.126416 2.679159 1.558640 0.000000 16 C 5.045394 5.068077 3.893977 2.589080 1.483102 17 C 5.759339 5.763289 4.986598 3.822869 2.454538 18 C 6.310515 5.884738 5.298544 4.366409 2.818612 19 C 5.742589 4.932857 4.480406 3.864189 2.419467 20 C 4.798381 3.861977 3.151880 2.666012 1.472432 21 C 5.475840 4.791486 2.594273 1.470768 1.577194 22 C 6.613902 6.176637 3.878592 2.616717 2.673016 23 C 8.509940 8.406979 6.081377 4.784953 4.869580 24 C 8.800940 8.378091 6.031026 4.829415 4.727909 25 C 10.200596 9.647694 7.308164 6.184496 5.971618 26 C 11.285190 10.868776 8.485414 7.328336 7.192394 27 C 12.578164 12.061247 9.690257 8.580452 8.371893 28 C 12.886850 12.164617 9.867767 8.846210 8.515803 29 C 11.959851 11.096638 8.885076 7.935092 7.523947 30 C 10.594022 9.792053 7.556952 6.563849 6.188753 31 C 14.286495 13.503632 11.229826 10.244535 9.878773 32 H 1.080347 3.136788 4.464260 4.875285 5.401947 33 H 3.152101 1.080385 2.870270 4.070726 4.445884 34 H 5.143016 5.499887 4.172444 2.769172 2.225585 35 H 7.376629 6.933196 6.325504 5.355082 3.799061 36 H 5.943513 4.881582 2.755441 2.182827 2.211049 37 H 9.282350 9.330036 7.024283 5.723890 5.841136 38 H 11.212293 10.982340 8.582635 7.379987 7.363564 39 H 13.430890 13.000836 10.604743 9.474187 9.311738 40 H 12.389841 11.377614 9.272118 8.418978 7.925907 41 H 9.918244 8.981477 6.847010 5.940682 5.481398 42 H 4.143242 2.662549 1.087222 2.176006 2.902915 43 H 3.904159 3.164173 1.093448 2.118431 3.549933 16 17 18 19 20 16 C 0.000000 17 C 1.346029 0.000000 18 C 2.417702 1.454326 0.000000 19 C 2.754990 2.365645 1.344882 0.000000 20 C 2.441890 2.733019 2.360578 1.332180 0.000000 21 C 2.635726 3.726705 4.050200 3.624199 2.650159 22 C 3.088637 4.126603 4.641861 4.574584 3.875371 23 C 4.713339 5.558636 6.296558 6.604011 6.133405 24 C 4.826005 5.557602 5.986002 6.169870 5.773403 25 C 6.085466 6.641914 6.881088 7.089505 6.842574 26 C 7.162046 7.706987 8.060394 8.378278 8.149448 27 C 8.370278 8.811512 9.031569 9.350298 9.213939 28 C 8.645645 8.987565 8.981226 9.209755 9.159608 29 C 7.789386 8.104764 7.950218 8.064358 8.028499 30 C 6.475435 6.890175 6.831741 6.920333 6.786500 31 C 10.012757 10.283009 10.193306 10.426196 10.444321 32 H 5.566421 6.203046 6.880823 6.467314 5.633393 33 H 5.560066 6.172937 6.051456 4.931419 3.908074 34 H 1.082973 2.110108 3.402765 3.837607 3.431202 35 H 3.305335 2.192763 1.088317 2.162153 3.332915 36 H 3.477366 4.380570 4.364691 3.689674 2.727542 37 H 5.532085 6.319940 7.147783 7.562522 7.136537 38 H 7.215380 7.835712 8.372955 8.754424 8.460901 39 H 9.234652 9.677554 9.970028 10.346550 10.210203 40 H 8.284365 8.511552 8.175501 8.206982 8.247644 41 H 5.923135 6.312548 6.102585 6.054972 5.923002 42 H 4.311378 5.249854 5.265340 4.247268 2.947862 43 H 4.676410 5.872176 6.285427 5.520618 4.194496 21 22 23 24 25 21 C 0.000000 22 C 1.477632 0.000000 23 C 3.889032 2.423579 0.000000 24 C 3.612941 2.216634 1.368193 0.000000 25 C 4.865059 3.587716 2.539498 1.475176 0.000000 26 C 6.097881 4.721721 3.021601 2.507053 1.401320 27 C 7.283575 5.974389 4.405087 3.778583 2.422274 28 C 7.450464 6.306463 5.206812 4.267420 2.792357 29 C 6.490082 5.519536 4.953934 3.765202 2.422292 30 C 5.128108 4.133039 3.772456 2.485616 1.400342 31 C 8.831637 7.727418 6.620860 5.705647 4.230598 32 H 6.301908 7.329365 9.055525 9.468333 10.898107 33 H 5.005263 6.456547 8.791138 8.599581 9.773046 34 H 2.965703 3.066587 4.269061 4.684419 6.031757 35 H 4.861370 5.258079 6.664853 6.266829 6.975667 36 H 1.085455 2.131719 4.486304 3.911029 4.944427 37 H 4.930990 3.482312 1.080114 2.213165 2.945592 38 H 6.292824 4.840097 2.721892 2.734625 2.162532 39 H 8.227838 6.868497 5.066724 4.654149 3.406338 40 H 6.952362 6.157482 5.896790 4.634951 3.406449 41 H 4.473160 3.736225 4.040247 2.677111 2.147169 42 H 2.747919 4.141076 6.476707 6.196237 7.340568 43 H 3.082178 4.112017 6.092070 6.130179 7.404137 26 27 28 29 30 26 C 0.000000 27 C 1.385922 0.000000 28 C 2.407520 1.399993 0.000000 29 C 2.790486 2.427947 1.398922 0.000000 30 C 2.415628 2.790751 2.407785 1.387191 0.000000 31 C 3.721957 2.455655 1.438241 2.455448 3.722883 32 H 11.921270 13.241888 13.623195 12.749456 11.373296 33 H 11.051239 12.174104 12.158881 11.018343 9.769459 34 H 6.961921 8.241316 8.689106 7.976252 6.645822 35 H 8.102970 8.957444 8.826258 7.813854 6.822590 36 H 6.263143 7.328353 7.311981 6.227641 4.936771 37 H 2.912491 4.246456 5.282547 5.311919 4.313456 38 H 1.084504 2.133333 3.385661 3.874894 3.403593 39 H 2.149059 1.084006 2.156744 3.408706 3.874734 40 H 3.874598 3.408860 2.155666 1.084132 2.150444 41 H 3.394297 3.874188 3.393534 2.147484 1.083493 42 H 8.599722 9.714955 9.739258 8.655599 7.387891 43 H 8.494690 9.710085 9.962340 9.059323 7.745734 31 32 33 34 35 31 C 0.000000 32 H 15.036528 0.000000 33 H 13.449344 4.168333 0.000000 34 H 10.086160 5.533288 6.129065 0.000000 35 H 9.952189 7.916380 7.042750 4.189063 0.000000 36 H 8.631440 6.867238 4.859852 3.976124 5.104164 37 H 6.624971 9.749243 9.768616 4.959305 7.457518 38 H 4.586882 11.775124 11.261945 6.854366 8.479667 39 H 2.674416 14.055313 13.152011 9.024757 9.878983 40 H 2.674207 13.223940 11.202340 8.591534 7.973666 41 H 4.600080 10.745123 8.888948 6.244956 6.132322 42 H 11.047570 5.192572 2.564048 4.796608 6.233869 43 H 11.323614 4.812984 3.509891 4.763208 7.295849 36 37 38 39 40 36 H 0.000000 37 H 5.559487 0.000000 38 H 6.612111 2.251291 0.000000 39 H 8.326888 4.698155 2.459915 0.000000 40 H 6.550272 6.333641 4.958975 4.301823 0.000000 41 H 4.135589 4.787657 4.296169 4.958183 2.482282 42 H 2.482403 7.484047 8.827960 10.681386 8.923234 43 H 3.232179 6.971708 8.522735 10.576877 9.499873 41 42 43 41 H 0.000000 42 H 6.573573 0.000000 43 H 7.122655 1.780059 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270793 0.0637705 0.0618576 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.0065010866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.007322 -0.003418 0.002056 Rot= 1.000000 0.000054 0.000042 -0.000192 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 3.55D-15 for 783. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3332 3253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 783. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2520 1763. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22363394 A.U. after 10 cycles NFock= 10 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 0.000050865 0.000100178 0.000017806 2 9 0.000394481 0.000206390 0.000033960 3 9 0.000391144 0.000104880 -0.000009105 4 8 -0.000036261 -0.000160991 0.000268979 5 1 -0.000022797 0.000038488 -0.000227606 6 7 -0.000039123 -0.000106840 0.000638074 7 7 0.000015386 -0.000149790 -0.000277128 8 7 0.000009987 0.000348821 0.000436964 9 7 0.000094721 -0.000054724 -0.000295710 10 7 -0.000008506 -0.000058364 -0.000009892 11 6 -0.000162201 -0.000175888 -0.000302481 12 6 0.000214342 0.000193223 -0.000512688 13 6 0.000341861 -0.000097760 -0.000155095 14 6 -0.000240617 0.000294636 0.000168745 15 6 -0.000089065 -0.000093296 0.000000733 16 6 0.000404173 -0.000006778 0.000090499 17 6 -0.000776613 -0.000124914 -0.000192371 18 6 0.000169360 -0.000126834 0.000163408 19 6 0.000135867 -0.000030971 -0.000215429 20 6 -0.000540469 0.000035262 0.000161362 21 6 0.000077267 -0.000089611 -0.000215160 22 6 0.000029191 0.000318529 0.000056244 23 6 -0.000062442 -0.000165196 0.000036353 24 6 -0.000143245 -0.000147317 0.000097864 25 6 -0.000043918 -0.000247436 -0.000027184 26 6 -0.000080458 -0.000000101 0.000211176 27 6 0.000041540 -0.000240353 -0.000250226 28 6 -0.000055452 0.000150461 0.000228165 29 6 0.000098445 -0.000130455 -0.000308842 30 6 0.000035175 0.000468188 0.000234786 31 6 0.000063826 0.000026358 -0.000143568 32 1 -0.000011217 -0.000027683 0.000008332 33 1 -0.000025626 0.000003450 0.000016458 34 1 -0.000025413 0.000009967 0.000098214 35 1 -0.000086728 -0.000001954 0.000013049 36 1 0.000031640 -0.000060889 0.000009845 37 1 -0.000027674 0.000030135 0.000100031 38 1 -0.000009564 -0.000018091 -0.000017348 39 1 -0.000015401 -0.000022112 0.000020988 40 1 0.000006231 0.000051344 0.000019151 41 1 -0.000017752 -0.000033843 0.000026949 42 1 0.000032583 -0.000023547 0.000009812 43 1 -0.000117542 0.000015429 -0.000008117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776613 RMS 0.000189483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435933 RMS 0.000099720 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= -8.67D-06 DEPred=-1.02D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.5215D-01 6.5039D-02 Trust test= 8.47D-01 RLast= 2.17D-02 DXMaxT set to 3.28D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00294 0.01019 0.01057 0.01103 0.01145 Eigenvalues --- 0.01438 0.01573 0.01574 0.01649 0.01666 Eigenvalues --- 0.01769 0.01787 0.01849 0.01915 0.02048 Eigenvalues --- 0.02091 0.02100 0.02122 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02310 0.02336 0.02381 0.02465 0.02506 Eigenvalues --- 0.02541 0.02564 0.02581 0.02786 0.02901 Eigenvalues --- 0.03411 0.04634 0.05344 0.05767 0.06704 Eigenvalues --- 0.07830 0.09177 0.09248 0.11225 0.12733 Eigenvalues --- 0.13607 0.15567 0.15754 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16060 Eigenvalues --- 0.16277 0.17877 0.18032 0.20432 0.20966 Eigenvalues --- 0.21937 0.22339 0.22921 0.23231 0.23246 Eigenvalues --- 0.23770 0.24075 0.24254 0.24495 0.24702 Eigenvalues --- 0.24877 0.24961 0.25000 0.25898 0.26474 Eigenvalues --- 0.29307 0.29837 0.30391 0.31161 0.32218 Eigenvalues --- 0.33173 0.33401 0.33758 0.34561 0.34896 Eigenvalues --- 0.35015 0.35082 0.35127 0.35211 0.35305 Eigenvalues --- 0.35361 0.35418 0.35441 0.35608 0.35628 Eigenvalues --- 0.35918 0.35946 0.36037 0.40042 0.41255 Eigenvalues --- 0.41885 0.42479 0.43992 0.45659 0.46264 Eigenvalues --- 0.46766 0.46978 0.47923 0.48685 0.49116 Eigenvalues --- 0.49689 0.50937 0.51912 0.52725 0.54287 Eigenvalues --- 0.54770 0.56771 0.57300 0.58546 0.61588 Eigenvalues --- 0.62761 0.64573 1.29600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.36583555D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62027 -0.29387 -0.15009 -0.16860 -0.04953 RFO-DIIS coefs: -0.04513 0.08696 Iteration 1 RMS(Cart)= 0.00551717 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29468 0.00005 -0.00040 0.00021 -0.00019 3.29449 R2 3.23911 0.00003 0.00034 -0.00013 0.00021 3.23932 R3 2.53691 -0.00044 -0.00050 -0.00014 -0.00064 2.53627 R4 2.54833 0.00038 0.00058 0.00016 0.00074 2.54907 R5 1.84747 0.00020 0.00160 -0.00062 0.00098 1.84845 R6 2.60623 0.00013 -0.00060 0.00039 -0.00021 2.60602 R7 2.56106 -0.00001 -0.00085 0.00043 -0.00042 2.56064 R8 2.49943 -0.00023 -0.00096 0.00038 -0.00058 2.49886 R9 2.55096 0.00042 -0.00011 0.00065 0.00054 2.55150 R10 2.49626 -0.00009 0.00032 -0.00027 0.00004 2.49630 R11 2.53333 0.00020 0.00056 -0.00013 0.00043 2.53376 R12 2.74983 -0.00002 -0.00058 0.00039 -0.00019 2.74965 R13 2.45813 -0.00018 -0.00035 0.00002 -0.00032 2.45781 R14 2.60310 0.00029 -0.00084 0.00093 0.00009 2.60320 R15 2.18836 -0.00003 -0.00027 0.00014 -0.00013 2.18823 R16 2.04156 0.00002 0.00014 -0.00005 0.00010 2.04166 R17 2.04163 -0.00001 0.00022 -0.00013 0.00009 2.04172 R18 2.86446 0.00028 -0.00033 0.00087 0.00055 2.86501 R19 2.05455 -0.00001 0.00019 -0.00016 0.00003 2.05459 R20 2.06632 -0.00008 0.00066 -0.00056 0.00010 2.06642 R21 2.94540 -0.00000 0.00103 -0.00027 0.00075 2.94616 R22 2.77935 -0.00011 -0.00013 -0.00056 -0.00069 2.77866 R23 2.80266 -0.00013 -0.00052 -0.00029 -0.00081 2.80184 R24 2.78249 0.00001 -0.00052 -0.00010 -0.00062 2.78187 R25 2.98046 -0.00013 0.00146 -0.00043 0.00104 2.98150 R26 2.54363 0.00022 0.00011 0.00029 0.00040 2.54402 R27 2.04652 0.00001 0.00006 -0.00003 0.00003 2.04656 R28 2.74828 -0.00005 -0.00102 0.00006 -0.00095 2.74732 R29 2.54146 0.00006 0.00046 0.00020 0.00066 2.54212 R30 2.05662 0.00007 0.00025 0.00004 0.00028 2.05691 R31 2.51746 -0.00012 0.00053 -0.00004 0.00049 2.51795 R32 2.79232 -0.00000 -0.00016 0.00006 -0.00010 2.79222 R33 2.05121 -0.00002 0.00032 -0.00024 0.00008 2.05129 R34 2.58551 -0.00004 -0.00002 -0.00002 -0.00004 2.58547 R35 2.04112 0.00004 0.00012 0.00001 0.00013 2.04125 R36 2.78768 -0.00003 -0.00014 0.00004 -0.00011 2.78757 R37 2.64811 0.00005 -0.00051 0.00039 -0.00012 2.64799 R38 2.64626 0.00031 -0.00069 0.00090 0.00021 2.64647 R39 2.61901 -0.00023 0.00018 -0.00047 -0.00029 2.61873 R40 2.04942 0.00002 0.00035 -0.00016 0.00019 2.04960 R41 2.64560 0.00020 -0.00044 0.00058 0.00014 2.64574 R42 2.04848 0.00003 0.00018 -0.00004 0.00014 2.04862 R43 2.64358 0.00009 -0.00029 0.00031 0.00003 2.64361 R44 2.71788 -0.00016 0.00065 -0.00068 -0.00002 2.71786 R45 2.62141 -0.00028 0.00036 -0.00064 -0.00028 2.62113 R46 2.04871 0.00006 0.00015 0.00002 0.00018 2.04889 R47 2.04751 -0.00004 0.00028 -0.00026 0.00002 2.04753 A1 1.55340 0.00017 -0.00087 0.00104 0.00017 1.55357 A2 1.87107 -0.00012 -0.00081 -0.00015 -0.00096 1.87012 A3 1.79362 0.00042 -0.00035 0.00141 0.00106 1.79468 A4 1.79449 0.00014 -0.00047 0.00098 0.00051 1.79500 A5 1.91261 -0.00014 -0.00041 -0.00003 -0.00044 1.91217 A6 2.09884 -0.00012 0.00021 -0.00019 0.00002 2.09886 A7 2.27169 0.00026 0.00019 0.00023 0.00043 2.27212 A8 1.94919 0.00005 0.00011 0.00007 0.00018 1.94937 A9 1.99939 -0.00026 0.00070 -0.00150 -0.00080 1.99859 A10 2.15903 0.00016 -0.00072 0.00112 0.00040 2.15942 A11 2.12476 0.00010 0.00002 0.00038 0.00041 2.12517 A12 1.92465 -0.00016 0.00054 -0.00088 -0.00034 1.92431 A13 2.21658 0.00010 -0.00099 0.00095 -0.00004 2.21653 A14 2.14195 0.00006 0.00044 -0.00007 0.00038 2.14233 A15 1.92534 -0.00002 -0.00045 0.00019 -0.00026 1.92508 A16 1.88700 0.00003 -0.00048 0.00041 -0.00007 1.88693 A17 1.90407 0.00001 0.00014 0.00011 0.00025 1.90431 A18 1.96150 0.00005 -0.00067 0.00070 0.00003 1.96154 A19 1.87548 -0.00008 0.00073 -0.00103 -0.00030 1.87519 A20 1.90991 0.00001 0.00077 -0.00041 0.00036 1.91027 A21 1.98186 -0.00008 -0.00099 0.00045 -0.00054 1.98132 A22 2.00695 -0.00008 0.00102 -0.00102 0.00000 2.00695 A23 2.00170 -0.00006 0.00076 -0.00078 -0.00003 2.00167 A24 2.11610 0.00016 -0.00120 0.00082 -0.00038 2.11572 A25 2.10479 0.00012 0.00083 0.00020 0.00104 2.10583 A26 2.03609 -0.00010 -0.00083 -0.00032 -0.00114 2.03495 A27 2.14944 0.00009 -0.00025 0.00028 0.00003 2.14947 A28 1.94468 0.00004 0.00111 -0.00002 0.00108 1.94577 A29 2.07495 -0.00008 0.00011 -0.00022 -0.00011 2.07484 A30 2.10573 0.00004 -0.00057 0.00033 -0.00024 2.10549 A31 2.09934 0.00006 -0.00085 0.00062 -0.00024 2.09910 A32 2.08531 -0.00004 0.00087 -0.00055 0.00032 2.08563 A33 2.09845 -0.00002 -0.00003 -0.00006 -0.00009 2.09836 A34 2.10947 0.00018 -0.00033 0.00066 0.00033 2.10981 A35 2.07375 -0.00000 -0.00036 0.00014 -0.00022 2.07353 A36 2.08289 -0.00017 0.00045 -0.00057 -0.00013 2.08276 A37 2.01258 0.00011 0.00256 -0.00033 0.00223 2.01481 A38 2.06758 -0.00010 -0.00114 0.00001 -0.00111 2.06647 A39 2.18280 0.00000 -0.00136 0.00067 -0.00068 2.18212 A40 2.15923 -0.00003 -0.00295 0.00046 -0.00251 2.15672 A41 2.06345 -0.00003 -0.00073 -0.00004 -0.00076 2.06269 A42 2.13057 0.00003 -0.00089 0.00022 -0.00066 2.12990 A43 2.07960 0.00001 0.00184 -0.00004 0.00180 2.08140 A44 2.18380 -0.00012 0.00043 -0.00070 -0.00028 2.18352 A45 2.03285 0.00007 0.00098 -0.00059 0.00038 2.03323 A46 2.13034 -0.00013 -0.00007 -0.00068 -0.00075 2.12959 A47 1.93605 0.00009 -0.00126 0.00103 -0.00023 1.93582 A48 1.94837 0.00005 -0.00037 0.00074 0.00036 1.94874 A49 1.99317 -0.00011 0.00066 -0.00077 -0.00011 1.99306 A50 2.19321 -0.00014 0.00022 -0.00052 -0.00030 2.19291 A51 2.09674 0.00025 -0.00088 0.00129 0.00041 2.09715 A52 1.93226 -0.00016 0.00068 -0.00092 -0.00025 1.93202 A53 2.09967 0.00019 -0.00016 0.00079 0.00063 2.10029 A54 2.25125 -0.00003 -0.00052 0.00013 -0.00038 2.25086 A55 1.99668 0.00005 -0.00058 0.00059 0.00001 1.99669 A56 2.07867 0.00003 -0.00035 0.00028 -0.00007 2.07860 A57 2.20780 -0.00008 0.00093 -0.00086 0.00007 2.20786 A58 2.11640 -0.00007 0.00084 -0.00074 0.00010 2.11650 A59 2.08754 0.00001 -0.00037 0.00024 -0.00013 2.08741 A60 2.07924 0.00006 -0.00046 0.00050 0.00004 2.07928 A61 2.10657 -0.00004 0.00031 -0.00032 -0.00001 2.10656 A62 2.10085 0.00001 -0.00061 0.00040 -0.00021 2.10064 A63 2.07573 0.00003 0.00030 -0.00008 0.00022 2.07595 A64 2.08701 -0.00000 0.00058 -0.00037 0.00021 2.08721 A65 2.10220 -0.00000 0.00050 -0.00031 0.00019 2.10239 A66 2.09397 0.00000 -0.00108 0.00069 -0.00040 2.09358 A67 2.10015 0.00003 -0.00125 0.00087 -0.00038 2.09977 A68 2.09101 -0.00001 0.00053 -0.00042 0.00012 2.09113 A69 2.09202 -0.00002 0.00071 -0.00045 0.00026 2.09228 A70 2.08714 0.00000 0.00090 -0.00055 0.00036 2.08750 A71 2.09362 -0.00001 -0.00109 0.00065 -0.00044 2.09317 A72 2.10242 0.00001 0.00018 -0.00010 0.00009 2.10251 A73 2.10624 -0.00005 -0.00008 -0.00013 -0.00021 2.10603 A74 2.07855 0.00002 -0.00081 0.00057 -0.00024 2.07831 A75 2.09840 0.00004 0.00090 -0.00045 0.00045 2.09885 A76 3.14295 -0.00011 -0.00111 -0.00002 -0.00113 3.14183 A77 3.14150 0.00000 -0.00000 0.00010 0.00010 3.14160 D1 0.00890 -0.00001 0.00025 -0.00018 0.00007 0.00897 D2 3.13866 -0.00001 0.00041 -0.00103 -0.00062 3.13804 D3 -0.01028 0.00001 -0.00023 0.00031 0.00008 -0.01021 D4 3.12731 0.00000 -0.00050 0.00048 -0.00002 3.12729 D5 -0.89331 -0.00006 -0.00384 -0.00095 -0.00478 -0.89809 D6 1.65198 -0.00001 -0.00600 -0.00026 -0.00627 1.64571 D7 2.87241 -0.00009 -0.00499 -0.00085 -0.00583 2.86658 D8 -0.00643 -0.00003 0.00026 -0.00092 -0.00066 -0.00709 D9 3.13437 0.00001 -0.00008 0.00035 0.00027 3.13465 D10 0.00560 0.00001 0.00015 0.00019 0.00034 0.00594 D11 -3.13162 0.00001 0.00287 -0.00156 0.00131 -3.13031 D12 -0.00071 -0.00002 0.00062 -0.00106 -0.00044 -0.00115 D13 3.13194 0.00002 0.00008 0.00089 0.00097 3.13291 D14 0.00451 0.00003 -0.00055 0.00124 0.00069 0.00521 D15 -3.13630 -0.00000 -0.00022 -0.00001 -0.00022 -3.13653 D16 -0.00328 0.00001 -0.00050 0.00057 0.00006 -0.00321 D17 3.13416 0.00001 -0.00309 0.00223 -0.00086 3.13330 D18 -3.13476 -0.00004 0.00010 -0.00163 -0.00153 -3.13629 D19 0.00268 -0.00003 -0.00248 0.00003 -0.00245 0.00023 D20 -0.82455 0.00003 0.00421 -0.00177 0.00244 -0.82211 D21 -2.97580 -0.00004 0.00564 -0.00303 0.00261 -2.97319 D22 1.23176 -0.00007 0.00492 -0.00284 0.00207 1.23384 D23 2.30601 0.00008 0.00355 0.00063 0.00417 2.31019 D24 0.15476 0.00001 0.00498 -0.00064 0.00434 0.15911 D25 -1.92086 -0.00002 0.00425 -0.00044 0.00381 -1.91705 D26 -0.00484 0.00000 -0.00021 0.00001 -0.00019 -0.00504 D27 -3.13532 0.00001 -0.00036 0.00082 0.00046 -3.13486 D28 -0.00344 0.00000 0.00002 0.00024 0.00026 -0.00318 D29 -3.13750 -0.00001 0.00031 -0.00032 -0.00001 -3.13750 D30 1.20124 -0.00005 0.00227 -0.00033 0.00193 1.20317 D31 -1.30264 -0.00001 0.00375 -0.00036 0.00338 -1.29926 D32 -2.60509 -0.00009 0.00340 -0.00082 0.00258 -2.60250 D33 -2.97470 0.00001 0.00089 0.00080 0.00169 -2.97301 D34 0.80461 0.00005 0.00236 0.00077 0.00313 0.80774 D35 -0.49784 -0.00004 0.00202 0.00031 0.00233 -0.49551 D36 -0.87259 -0.00000 0.00192 0.00003 0.00196 -0.87063 D37 2.90671 0.00004 0.00340 0.00001 0.00341 2.91012 D38 1.60427 -0.00005 0.00306 -0.00045 0.00261 1.60687 D39 -0.03683 0.00000 0.00017 -0.00038 -0.00021 -0.03704 D40 -2.56228 -0.00004 -0.00025 -0.00027 -0.00051 -2.56279 D41 2.45859 -0.00004 -0.00201 0.00015 -0.00186 2.45673 D42 -0.06686 -0.00008 -0.00243 0.00027 -0.00216 -0.06902 D43 0.07370 -0.00002 -0.00119 0.00029 -0.00090 0.07281 D44 2.66781 -0.00002 0.00091 -0.00068 0.00023 2.66805 D45 -2.39614 0.00003 -0.00171 0.00034 -0.00138 -2.39752 D46 0.19797 0.00003 0.00039 -0.00063 -0.00025 0.19772 D47 -2.89026 -0.00002 0.00316 0.00073 0.00389 -2.88637 D48 0.26598 -0.00001 0.00408 0.00064 0.00472 0.27069 D49 -0.29519 0.00004 0.00316 0.00075 0.00390 -0.29129 D50 2.86105 0.00006 0.00407 0.00066 0.00472 2.86577 D51 2.27637 0.00006 0.00402 0.00102 0.00504 2.28141 D52 -0.85057 0.00007 0.00493 0.00093 0.00586 -0.84471 D53 0.09320 -0.00009 -0.00421 -0.00276 -0.00697 0.08623 D54 3.08971 -0.00004 -0.00252 -0.00164 -0.00416 3.08555 D55 -2.46029 -0.00008 -0.00404 -0.00255 -0.00659 -2.46688 D56 0.53622 -0.00004 -0.00235 -0.00142 -0.00378 0.53244 D57 1.26275 -0.00006 -0.00518 -0.00262 -0.00780 1.25495 D58 -2.02392 -0.00002 -0.00349 -0.00149 -0.00499 -2.02891 D59 -0.19824 -0.00001 -0.00189 0.00029 -0.00160 -0.19984 D60 -2.55180 -0.00004 0.00041 -0.00144 -0.00103 -2.55283 D61 2.31977 0.00001 -0.00037 0.00045 0.00008 2.31985 D62 -0.03379 -0.00003 0.00193 -0.00128 0.00065 -0.03315 D63 3.13682 -0.00003 0.00106 -0.00195 -0.00090 3.13592 D64 -0.20458 -0.00001 -0.00036 -0.00068 -0.00104 -0.20563 D65 -0.01954 -0.00004 0.00014 -0.00186 -0.00172 -0.02126 D66 2.92225 -0.00002 -0.00128 -0.00059 -0.00187 2.92038 D67 -2.83092 0.00006 -0.00359 0.00227 -0.00132 -2.83224 D68 0.51438 -0.00000 -0.00383 0.00042 -0.00341 0.51097 D69 0.50637 0.00002 -0.00220 0.00096 -0.00124 0.50513 D70 -2.43151 -0.00004 -0.00245 -0.00088 -0.00333 -2.43484 D71 -0.26748 -0.00007 0.00285 -0.00180 0.00105 -0.26643 D72 2.65508 -0.00002 0.00319 0.00009 0.00327 2.65835 D73 2.72715 0.00009 0.00139 0.00311 0.00451 2.73166 D74 -0.26355 0.00005 -0.00038 0.00196 0.00158 -0.26196 D75 -0.12730 0.00004 0.00530 -0.00005 0.00525 -0.12205 D76 3.00182 0.00003 0.00547 -0.00096 0.00452 3.00633 D77 1.19063 -0.00002 0.00560 -0.00064 0.00496 1.19559 D78 -1.96344 -0.00003 0.00577 -0.00155 0.00422 -1.95921 D79 -2.74384 0.00003 0.00294 0.00121 0.00415 -2.73969 D80 0.38528 0.00002 0.00311 0.00031 0.00341 0.38869 D81 0.01008 -0.00001 0.00017 -0.00038 -0.00021 0.00987 D82 -3.13970 0.00000 -0.00015 0.00023 0.00008 -3.13962 D83 -3.12707 -0.00001 0.00047 -0.00057 -0.00010 -3.12717 D84 0.00633 0.00000 0.00015 0.00004 0.00019 0.00652 D85 -3.01708 -0.00000 -0.00054 -0.00009 -0.00062 -3.01770 D86 0.12534 0.00000 -0.00044 0.00001 -0.00044 0.12491 D87 0.13305 -0.00001 -0.00020 -0.00072 -0.00092 0.13213 D88 -3.00772 -0.00001 -0.00010 -0.00063 -0.00074 -3.00845 D89 -3.13345 0.00000 -0.00006 0.00012 0.00006 -3.13339 D90 0.01713 -0.00000 0.00019 -0.00023 -0.00004 0.01709 D91 0.00732 -0.00000 -0.00016 0.00003 -0.00013 0.00719 D92 -3.12529 -0.00001 0.00009 -0.00032 -0.00022 -3.12551 D93 3.13501 -0.00000 -0.00003 -0.00006 -0.00008 3.13493 D94 -0.00512 -0.00000 -0.00005 -0.00008 -0.00013 -0.00525 D95 -0.00577 0.00000 0.00006 0.00003 0.00010 -0.00568 D96 3.13728 0.00000 0.00004 0.00001 0.00005 3.13733 D97 -0.00381 0.00000 0.00009 0.00001 0.00011 -0.00371 D98 -3.14096 -0.00000 0.00021 -0.00020 0.00001 -3.14095 D99 3.12893 0.00001 -0.00016 0.00035 0.00020 3.12912 D100 -0.00822 0.00000 -0.00004 0.00014 0.00010 -0.00813 D101 -0.00131 -0.00000 0.00006 -0.00011 -0.00005 -0.00136 D102 -3.14055 -0.00000 -0.00009 -0.00002 -0.00011 -3.14067 D103 3.13586 0.00000 -0.00005 0.00010 0.00005 3.13590 D104 -0.00338 0.00000 -0.00020 0.00019 -0.00001 -0.00340 D105 0.00283 0.00000 -0.00015 0.00017 0.00002 0.00285 D106 -3.14001 -0.00000 -0.00008 0.00003 -0.00005 -3.14006 D107 -3.14112 0.00000 0.00000 0.00008 0.00009 -3.14103 D108 -0.00077 -0.00000 0.00007 -0.00006 0.00001 -0.00076 D109 0.00076 -0.00000 0.00009 -0.00013 -0.00005 0.00071 D110 3.14087 -0.00000 0.00011 -0.00011 0.00000 3.14088 D111 -3.13958 0.00000 0.00002 0.00001 0.00003 -3.13955 D112 0.00053 0.00000 0.00005 0.00004 0.00008 0.00062 Item Value Threshold Converged? Maximum Force 0.000436 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.030908 0.000006 NO RMS Displacement 0.005518 0.000004 NO Predicted change in Energy=-6.084927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.619749 5.310519 7.283911 2 9 0 -1.118541 7.946602 3.851561 3 9 0 3.884543 9.615083 3.858121 4 8 0 3.107812 5.624471 4.900783 5 1 0 3.253656 5.385866 3.963450 6 7 0 5.279664 7.439585 0.955387 7 7 0 4.356688 6.044472 2.461406 8 7 0 4.957928 7.079399 3.086280 9 7 0 2.049942 7.542764 8.476163 10 7 0 -0.378163 9.405604 15.451994 11 6 0 4.572993 6.306415 1.184848 12 6 0 5.499545 7.900511 2.175131 13 6 0 4.936377 7.171736 4.538237 14 6 0 3.534271 6.926204 5.060122 15 6 0 2.418996 8.006507 4.919720 16 6 0 1.059340 7.517511 4.587258 17 6 0 0.114277 8.376820 4.162047 18 6 0 0.349250 9.807053 4.275265 19 6 0 1.638289 10.187312 4.216684 20 6 0 2.661809 9.346390 4.360394 21 6 0 3.068111 7.578666 6.292628 22 6 0 2.284310 6.920536 7.358352 23 6 0 0.985882 5.531208 8.861220 24 6 0 1.314192 6.767925 9.345614 25 6 0 0.950497 7.318455 10.664939 26 6 0 0.332890 6.523401 11.639601 27 6 0 -0.012489 7.055330 12.871722 28 6 0 0.263168 8.400342 13.145841 29 6 0 0.884809 9.203815 12.184064 30 6 0 1.224434 8.661180 10.953583 31 6 0 -0.092173 8.957103 14.423437 32 1 0 4.208305 5.657907 0.401458 33 1 0 6.028199 8.803784 2.443376 34 1 0 0.827796 6.465893 4.702816 35 1 0 -0.476591 10.444371 4.586026 36 1 0 3.695642 8.371152 6.688197 37 1 0 0.411542 4.747415 9.333021 38 1 0 0.125120 5.477261 11.442661 39 1 0 -0.489632 6.436545 13.623167 40 1 0 1.096706 10.244273 12.403371 41 1 0 1.705634 9.274073 10.200727 42 1 0 5.317880 8.149955 4.820431 43 1 0 5.582340 6.394588 4.955988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.121347 0.000000 3 F 5.949337 5.273967 0.000000 4 O 2.827048 4.935101 4.197075 0.000000 5 H 3.701459 5.068136 4.277312 0.978160 0.000000 6 N 7.614337 7.041443 3.886518 4.855690 4.167842 7 N 5.593396 5.960601 3.863030 2.772481 1.976506 8 N 5.647343 6.185562 2.859649 2.971896 2.557738 9 N 2.566992 5.620437 5.383919 4.193123 5.144485 10 N 9.353018 11.715242 12.354449 11.737846 12.701774 11 C 6.849236 6.495778 4.309018 4.052156 3.210714 12 C 6.918129 6.827269 2.894900 4.281346 3.816482 13 C 4.690722 6.142798 2.745698 2.422626 2.520170 14 C 3.349788 4.914315 2.966069 1.379046 1.911564 15 C 3.673765 3.695771 2.421226 2.479702 2.911850 16 C 3.529421 2.338490 3.593497 2.806802 3.122191 17 C 4.627600 1.342136 3.980022 4.133086 4.340616 18 C 5.557422 2.407325 3.564990 5.049250 5.299028 19 C 5.761193 3.571303 2.345564 4.842211 5.072221 20 C 5.091276 4.063172 1.348908 3.787297 4.024127 21 C 2.867907 4.860272 3.277252 2.399518 3.204352 22 C 1.743370 4.992974 4.698185 2.897859 3.849702 23 C 1.714175 5.946378 7.078932 4.494035 5.399267 24 C 2.543230 6.123079 6.695192 4.927584 5.885517 25 C 3.988866 7.148259 7.759890 6.383501 7.345025 26 C 4.700970 8.048958 9.095282 7.343019 8.291451 27 C 6.077187 9.131322 10.148113 8.678681 9.633906 28 C 6.763841 9.407372 10.042495 9.153057 10.116640 29 C 6.301539 8.661675 8.859394 8.414252 9.368387 30 C 4.984947 7.512581 7.637518 7.028876 7.981691 31 C 8.197627 10.669541 11.308099 10.584294 11.548145 32 H 7.361350 6.746601 5.264275 4.632076 3.697722 33 H 7.420790 7.334415 2.693506 4.967448 4.657347 34 H 2.936687 2.589472 4.469297 2.438371 2.756432 35 H 6.166820 2.681490 4.498561 6.014853 6.315918 36 H 3.745889 5.603847 3.097156 3.329362 4.065899 37 H 2.444525 6.528581 8.107433 5.261543 6.108808 38 H 4.422320 8.078932 9.422318 7.191265 8.107693 39 H 6.775219 9.907578 11.162107 9.470008 10.412794 40 H 7.129122 9.127983 9.010506 9.037475 9.974409 41 H 4.921885 7.074606 6.715101 6.585978 7.511202 42 H 5.273263 6.512110 2.264310 3.356922 3.554663 43 H 4.721923 6.966370 3.802554 2.592183 2.724962 6 7 8 9 10 6 N 0.000000 7 N 2.250848 0.000000 8 N 2.184937 1.350196 0.000000 9 N 8.185586 6.613869 6.141819 0.000000 10 N 15.685274 14.229244 13.667332 7.617616 0.000000 11 C 1.355032 1.320985 2.088329 7.813937 15.416561 12 C 1.322337 2.198398 1.340808 7.192409 14.597528 13 C 3.609211 2.433103 1.455050 4.896574 12.342795 14 C 4.489855 2.864812 2.438507 3.775277 11.377415 15 C 4.921459 3.694258 3.266069 3.605488 10.986826 16 C 5.568456 4.190656 4.200461 4.013167 11.120872 17 C 6.151610 5.131284 5.128502 4.801462 11.347413 18 C 6.398084 5.788494 5.485772 5.066251 11.207567 19 C 5.607644 5.256788 4.685824 5.030532 11.441562 20 C 4.699271 4.169105 3.469118 4.535085 11.500805 21 C 5.778966 4.323476 3.755176 2.409519 9.955324 22 C 7.087984 5.389093 5.042229 1.300615 8.875323 23 C 9.196775 7.251441 7.178021 2.307997 7.765942 24 C 9.304408 7.561250 7.249352 1.377551 6.863620 25 C 10.631639 8.973468 8.576288 2.459640 5.388639 26 C 11.809419 10.032925 9.739579 3.740950 4.831876 27 C 13.044293 11.335177 10.975450 4.879770 3.509317 28 C 13.217241 11.681789 11.179465 5.072859 2.596189 29 C 12.186486 10.796549 10.191816 4.226719 3.509299 30 C 10.858227 9.422062 8.850733 2.840761 4.833031 31 C 14.579021 13.090683 12.552308 6.477583 1.157960 32 H 2.151517 2.101151 3.129032 8.568085 16.174040 33 H 2.153010 3.226155 2.128922 7.335614 14.513022 34 H 5.900036 4.201737 4.477451 4.109920 11.208973 35 H 7.439405 6.872679 6.565537 5.471368 10.915951 36 H 6.020137 4.869927 4.029367 2.567369 9.719574 37 H 10.056398 8.029049 8.070288 3.351498 7.730730 38 H 11.849175 9.944387 9.785294 4.095283 5.635594 39 H 13.955770 12.174788 11.879191 5.845067 3.488889 40 H 12.506788 11.274240 10.570414 4.861046 3.488940 41 H 10.080444 8.795198 8.124615 2.467812 5.651134 42 H 3.929968 3.304837 2.069526 4.940899 12.126487 43 H 4.145894 2.801383 2.086784 5.117399 12.440255 11 12 13 14 15 11 C 0.000000 12 C 2.092917 0.000000 13 C 3.482246 2.536245 0.000000 14 C 4.059658 3.624188 1.516096 0.000000 15 C 4.634575 4.127200 2.679473 1.559040 0.000000 16 C 5.038740 5.067590 3.892734 2.588152 1.482671 17 C 5.747211 5.759845 4.984615 3.821935 2.454166 18 C 6.296439 5.879711 5.296771 4.365736 2.818002 19 C 5.732876 4.930182 4.480455 3.865354 2.420677 20 C 4.793554 3.862472 3.151889 2.666103 1.472104 21 C 5.474733 4.792623 2.594975 1.470402 1.577743 22 C 6.612666 6.177690 3.879382 2.616161 2.672900 23 C 8.508525 8.407766 6.081606 4.784209 4.869943 24 C 8.799482 8.379484 6.032758 4.829001 4.726861 25 C 10.198961 9.649324 7.310625 6.184151 5.969710 26 C 11.283944 10.870461 8.487744 7.328072 7.190844 27 C 12.576587 12.062914 9.692874 8.580052 8.369659 28 C 12.885048 12.166591 9.871130 8.846019 8.513035 29 C 11.957440 11.098339 8.888376 7.934590 7.520503 30 C 10.591786 9.793692 7.560002 6.563412 6.185715 31 C 14.284612 13.505728 11.233478 10.244380 9.875740 32 H 1.080399 3.137275 4.464830 4.875044 5.397430 33 H 3.152517 1.080432 2.871254 4.073370 4.449076 34 H 5.140819 5.502050 4.172018 2.768495 2.225412 35 H 7.361317 6.928047 6.325555 5.356238 3.799863 36 H 5.943040 4.882963 2.756873 2.182783 2.211402 37 H 9.281211 9.330872 7.024344 5.723306 5.841984 38 H 11.211324 10.983791 8.584317 7.379604 7.362588 39 H 13.429776 13.002729 10.607452 9.474034 9.309935 40 H 12.387354 11.379591 9.275985 8.418706 7.922189 41 H 9.915382 8.982796 6.849914 5.939884 5.477649 42 H 4.143785 2.663238 1.087240 2.176299 2.904129 43 H 3.904875 3.163515 1.093501 2.118500 3.550541 16 17 18 19 20 16 C 0.000000 17 C 1.346238 0.000000 18 C 2.417347 1.453822 0.000000 19 C 2.756872 2.367167 1.345232 0.000000 20 C 2.442165 2.733007 2.359531 1.332440 0.000000 21 C 2.635752 3.728480 4.053106 3.627530 2.650180 22 C 3.088024 4.128700 4.645628 4.578127 3.874922 23 C 4.713550 5.562322 6.302312 6.608832 6.133659 24 C 4.823773 5.558571 5.989646 6.172777 5.772085 25 C 6.081913 6.641310 6.883498 7.091078 6.840204 26 C 7.159017 7.706929 8.063255 8.380215 8.147390 27 C 8.366288 8.810269 9.033378 9.351154 9.211055 28 C 8.640754 8.985059 8.981836 9.209456 9.156012 29 C 7.783672 8.101259 7.949832 8.063135 8.024205 30 C 6.470342 6.887544 6.832196 6.919983 6.782750 31 C 10.007438 10.279857 10.193266 10.425244 10.440344 32 H 5.558330 6.188343 6.863971 6.455729 5.627587 33 H 5.562400 6.173379 6.050854 4.932554 3.911773 34 H 1.082990 2.110256 3.402228 3.839555 3.431926 35 H 3.305389 2.191724 1.088467 2.162223 3.332571 36 H 3.477461 4.382652 4.368339 3.693171 2.727373 37 H 5.533113 6.324549 7.154350 7.567979 7.137317 38 H 7.213316 7.836765 8.376687 8.757225 8.459518 39 H 9.231222 9.676888 9.972328 10.347861 10.207729 40 H 8.278179 8.507172 8.174104 8.204780 8.242889 41 H 5.917283 6.308972 6.102044 6.053703 5.918529 42 H 4.311557 5.249993 5.265972 4.249086 2.949204 43 H 4.674874 5.870204 6.284388 5.521491 4.194922 21 22 23 24 25 21 C 0.000000 22 C 1.477581 0.000000 23 C 3.889143 2.423791 0.000000 24 C 3.613068 2.216671 1.368172 0.000000 25 C 4.865090 3.587606 2.539469 1.475118 0.000000 26 C 6.097962 4.721742 3.021629 2.507014 1.401255 27 C 7.283437 5.974170 4.404976 3.778375 2.422080 28 C 7.450462 6.306336 5.206940 4.267454 2.792451 29 C 6.489756 5.519010 4.953741 3.764934 2.422115 30 C 5.127912 4.132658 3.772480 2.485565 1.400452 31 C 8.831622 7.727270 6.620968 5.705668 4.230678 32 H 6.300416 7.327644 9.053599 9.466043 10.895401 33 H 5.007971 6.459127 8.793375 8.602760 9.776674 34 H 2.963913 3.062679 4.265086 4.677968 6.024021 35 H 4.867204 5.265528 6.674975 6.275097 6.982916 36 H 1.085497 2.131960 4.486660 3.911970 4.945550 37 H 4.931261 3.482676 1.080183 2.213007 2.945288 38 H 6.292848 4.840116 2.721701 2.734467 2.162427 39 H 8.227927 6.868545 5.066844 4.654144 3.406296 40 H 6.952200 6.157098 5.896787 4.634886 3.406455 41 H 4.472582 3.735385 4.039970 2.676793 2.147129 42 H 2.748672 4.141867 6.477038 6.198129 7.343276 43 H 3.083828 4.113997 6.092921 6.133945 7.409427 26 27 28 29 30 26 C 0.000000 27 C 1.385770 0.000000 28 C 2.407598 1.400067 0.000000 29 C 2.790282 2.427758 1.398936 0.000000 30 C 2.415692 2.790697 2.407917 1.387041 0.000000 31 C 3.722006 2.455791 1.438228 2.455637 3.723025 32 H 11.919051 13.239161 13.619999 12.745544 11.369718 33 H 11.054738 12.177743 12.163105 11.022499 9.773440 34 H 6.954655 8.233137 8.680183 7.966715 6.636919 35 H 8.110622 8.964026 8.831520 7.818093 6.827814 36 H 6.264079 7.329230 7.313269 6.228858 4.938067 37 H 2.912151 4.246019 5.282376 5.311491 4.313302 38 H 1.084603 2.133414 3.385895 3.874792 3.403678 39 H 2.149098 1.084081 2.156629 3.408503 3.874752 40 H 3.874486 3.408669 2.155487 1.084227 2.150438 41 H 3.394256 3.874143 3.393790 2.147630 1.083505 42 H 8.602144 9.717733 9.742960 8.659436 7.391428 43 H 8.499646 9.715839 9.969470 9.066622 7.752414 31 32 33 34 35 31 C 0.000000 32 H 15.033120 0.000000 33 H 13.453785 4.168691 0.000000 34 H 10.076852 5.530132 6.133107 0.000000 35 H 9.956626 7.897411 7.042356 4.188479 0.000000 36 H 8.632776 6.866412 4.862766 3.974455 5.111251 37 H 6.624767 9.747678 9.770782 4.956333 7.468471 38 H 4.587106 11.773410 11.264955 6.848113 8.488091 39 H 2.674252 14.053131 13.155747 9.017159 9.885989 40 H 2.674117 13.219786 11.206969 8.581785 7.976603 41 H 4.600419 10.740842 8.892820 6.235664 6.136495 42 H 11.051601 5.193148 2.565626 4.796953 6.236601 43 H 11.331336 4.813982 3.509450 4.761813 7.297141 36 37 38 39 40 36 H 0.000000 37 H 5.559846 0.000000 38 H 6.612727 2.250620 0.000000 39 H 8.327848 4.697939 2.460234 0.000000 40 H 6.551814 6.333399 4.958966 4.301531 0.000000 41 H 4.136818 4.787298 4.296068 4.958211 2.482685 42 H 2.483774 7.484177 8.829607 10.684154 8.927792 43 H 3.235272 6.971997 8.526409 10.582561 9.508128 41 42 43 41 H 0.000000 42 H 6.577199 0.000000 43 H 7.129346 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): 0.3273941 0.0637878 0.0618669 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2232503574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.007020 -0.002015 0.001430 Rot= 1.000000 0.000030 0.000061 -0.000156 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1799. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2462 1742. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1799. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1799 1307. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364016 A.U. after 10 cycles NFock= 10 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 -0.000065605 -0.000046683 0.000057765 2 9 0.000183167 0.000078259 0.000015536 3 9 0.000143324 0.000049055 0.000037409 4 8 -0.000012538 -0.000230319 -0.000278493 5 1 -0.000040720 0.000053474 0.000198482 6 7 0.000027382 0.000150873 0.000068360 7 7 -0.000067236 -0.000123135 -0.000057499 8 7 -0.000035734 0.000168106 0.000049680 9 7 0.000064352 0.000076362 -0.000135598 10 7 -0.000038640 0.000047839 0.000128406 11 6 -0.000015689 -0.000169526 0.000062493 12 6 0.000076187 0.000094456 -0.000203588 13 6 0.000257189 -0.000064845 -0.000031498 14 6 0.000020427 0.000311855 0.000099423 15 6 -0.000137791 -0.000162594 0.000143957 16 6 0.000248726 0.000106546 0.000068219 17 6 -0.000419003 -0.000114675 -0.000184625 18 6 -0.000026502 0.000041280 0.000151814 19 6 0.000163966 -0.000077650 -0.000244869 20 6 -0.000237892 0.000054715 0.000102346 21 6 0.000057458 0.000008404 -0.000215100 22 6 0.000036405 0.000195003 0.000022795 23 6 -0.000032574 -0.000138952 -0.000001745 24 6 -0.000084308 -0.000120323 0.000067643 25 6 -0.000024853 -0.000110641 -0.000042214 26 6 -0.000065254 -0.000129043 0.000092888 27 6 -0.000046800 -0.000174545 0.000003414 28 6 -0.000021522 0.000083145 0.000092033 29 6 0.000087219 0.000083371 -0.000141825 30 6 0.000035570 0.000292183 0.000134141 31 6 0.000088295 -0.000125480 -0.000284363 32 1 -0.000010964 0.000005599 0.000050368 33 1 -0.000004053 -0.000054536 0.000033749 34 1 0.000000595 0.000018576 0.000060274 35 1 -0.000022131 -0.000029717 0.000041939 36 1 0.000016983 -0.000063112 -0.000025872 37 1 0.000007286 0.000038571 0.000032820 38 1 -0.000004951 0.000045320 0.000022970 39 1 0.000005328 -0.000021538 -0.000030719 40 1 0.000009386 0.000000445 -0.000018664 41 1 -0.000025702 -0.000012195 0.000058737 42 1 0.000044703 -0.000080793 0.000020375 43 1 -0.000133487 0.000046866 -0.000021360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419003 RMS 0.000116000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246838 RMS 0.000064538 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= -6.22D-06 DEPred=-6.08D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.5215D-01 8.6371D-02 Trust test= 1.02D+00 RLast= 2.88D-02 DXMaxT set to 3.28D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00272 0.00980 0.01061 0.01102 0.01138 Eigenvalues --- 0.01440 0.01574 0.01580 0.01635 0.01721 Eigenvalues --- 0.01770 0.01788 0.01852 0.01922 0.02058 Eigenvalues --- 0.02091 0.02100 0.02114 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02310 0.02330 0.02381 0.02485 0.02505 Eigenvalues --- 0.02526 0.02572 0.02648 0.02766 0.02924 Eigenvalues --- 0.03413 0.04667 0.05569 0.05764 0.06699 Eigenvalues --- 0.07793 0.09143 0.09235 0.11180 0.12753 Eigenvalues --- 0.13548 0.15634 0.15808 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16244 Eigenvalues --- 0.16308 0.17843 0.18040 0.20598 0.21106 Eigenvalues --- 0.21959 0.22385 0.22961 0.23180 0.23294 Eigenvalues --- 0.23777 0.24254 0.24448 0.24503 0.24707 Eigenvalues --- 0.24949 0.24997 0.25178 0.25914 0.26345 Eigenvalues --- 0.29185 0.30141 0.30560 0.31378 0.32039 Eigenvalues --- 0.33149 0.33443 0.33939 0.34512 0.34959 Eigenvalues --- 0.35060 0.35114 0.35134 0.35234 0.35293 Eigenvalues --- 0.35400 0.35437 0.35517 0.35605 0.35680 Eigenvalues --- 0.35918 0.35942 0.36432 0.39718 0.41249 Eigenvalues --- 0.41984 0.42489 0.43320 0.45730 0.46427 Eigenvalues --- 0.46724 0.47455 0.47907 0.48671 0.48971 Eigenvalues --- 0.49745 0.51283 0.52207 0.53102 0.54263 Eigenvalues --- 0.54847 0.56813 0.58302 0.59048 0.60507 Eigenvalues --- 0.62154 0.64753 1.30292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.01168335D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67771 -0.29690 -0.27537 -0.18098 -0.05826 RFO-DIIS coefs: 0.03650 0.08711 0.01019 Iteration 1 RMS(Cart)= 0.00425479 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29449 0.00014 -0.00016 0.00040 0.00024 3.29473 R2 3.23932 -0.00003 0.00031 -0.00026 0.00004 3.23936 R3 2.53627 -0.00020 -0.00094 0.00035 -0.00059 2.53568 R4 2.54907 0.00013 0.00096 -0.00040 0.00057 2.54963 R5 1.84845 -0.00021 0.00140 -0.00113 0.00027 1.84872 R6 2.60602 0.00019 -0.00010 0.00025 0.00014 2.60616 R7 2.56064 0.00017 -0.00056 0.00053 -0.00004 2.56060 R8 2.49886 -0.00007 -0.00080 0.00036 -0.00044 2.49841 R9 2.55150 0.00010 0.00081 -0.00049 0.00032 2.55182 R10 2.49630 -0.00010 0.00004 -0.00011 -0.00007 2.49623 R11 2.53376 0.00009 0.00059 -0.00020 0.00039 2.53415 R12 2.74965 -0.00001 -0.00054 0.00035 -0.00019 2.74945 R13 2.45781 -0.00002 -0.00046 0.00027 -0.00019 2.45762 R14 2.60320 0.00022 0.00002 0.00025 0.00027 2.60347 R15 2.18823 0.00014 -0.00020 0.00021 0.00001 2.18823 R16 2.04166 -0.00004 0.00018 -0.00021 -0.00003 2.04163 R17 2.04172 -0.00004 0.00016 -0.00019 -0.00003 2.04169 R18 2.86501 0.00013 0.00041 0.00006 0.00048 2.86549 R19 2.05459 -0.00005 0.00005 -0.00015 -0.00010 2.05449 R20 2.06642 -0.00012 0.00025 -0.00040 -0.00015 2.06627 R21 2.94616 0.00005 0.00016 0.00044 0.00060 2.94676 R22 2.77866 -0.00005 -0.00036 -0.00013 -0.00048 2.77818 R23 2.80184 -0.00011 -0.00050 -0.00022 -0.00072 2.80112 R24 2.78187 0.00001 -0.00004 -0.00031 -0.00035 2.78152 R25 2.98150 -0.00014 0.00080 -0.00039 0.00041 2.98191 R26 2.54402 0.00013 0.00035 0.00000 0.00036 2.54438 R27 2.04656 -0.00001 0.00009 -0.00010 -0.00000 2.04655 R28 2.74732 0.00002 -0.00071 0.00012 -0.00058 2.74674 R29 2.54212 0.00012 0.00020 0.00037 0.00057 2.54269 R30 2.05691 0.00001 0.00031 -0.00013 0.00018 2.05708 R31 2.51795 -0.00007 0.00005 0.00022 0.00026 2.51821 R32 2.79222 0.00008 -0.00006 0.00021 0.00015 2.79237 R33 2.05129 -0.00005 0.00017 -0.00020 -0.00003 2.05126 R34 2.58547 0.00000 -0.00010 0.00010 -0.00000 2.58547 R35 2.04125 -0.00002 0.00018 -0.00016 0.00002 2.04127 R36 2.78757 0.00001 -0.00018 0.00015 -0.00002 2.78755 R37 2.64799 0.00010 -0.00025 0.00032 0.00007 2.64806 R38 2.64647 0.00025 0.00012 0.00031 0.00042 2.64689 R39 2.61873 -0.00011 -0.00029 0.00004 -0.00025 2.61847 R40 2.04960 -0.00005 0.00029 -0.00029 0.00000 2.04960 R41 2.64574 0.00014 0.00007 0.00017 0.00024 2.64598 R42 2.04862 -0.00001 0.00020 -0.00015 0.00005 2.04866 R43 2.64361 0.00010 -0.00002 0.00015 0.00014 2.64374 R44 2.71786 -0.00018 0.00010 -0.00038 -0.00029 2.71757 R45 2.62113 -0.00017 -0.00026 -0.00009 -0.00035 2.62078 R46 2.04889 0.00000 0.00024 -0.00015 0.00009 2.04898 R47 2.04753 -0.00006 0.00008 -0.00017 -0.00008 2.04744 A1 1.55357 0.00010 0.00010 0.00009 0.00019 1.55376 A2 1.87012 0.00000 -0.00059 0.00019 -0.00040 1.86971 A3 1.79468 0.00003 0.00159 -0.00120 0.00039 1.79507 A4 1.79500 -0.00003 0.00075 -0.00075 -0.00000 1.79500 A5 1.91217 0.00004 -0.00058 0.00051 -0.00008 1.91210 A6 2.09886 -0.00019 -0.00019 -0.00033 -0.00052 2.09835 A7 2.27212 0.00015 0.00078 -0.00018 0.00061 2.27272 A8 1.94937 -0.00001 0.00034 -0.00023 0.00010 1.94947 A9 1.99859 0.00001 -0.00121 0.00108 -0.00013 1.99847 A10 2.15942 0.00003 0.00052 -0.00031 0.00021 2.15963 A11 2.12517 -0.00005 0.00069 -0.00077 -0.00008 2.12508 A12 1.92431 -0.00005 -0.00055 0.00037 -0.00018 1.92413 A13 2.21653 0.00007 -0.00002 0.00016 0.00014 2.21667 A14 2.14233 -0.00002 0.00056 -0.00052 0.00004 2.14237 A15 1.92508 -0.00013 -0.00075 0.00003 -0.00072 1.92436 A16 1.88693 0.00006 0.00002 0.00035 0.00037 1.88731 A17 1.90431 0.00005 0.00016 0.00008 0.00024 1.90456 A18 1.96154 0.00008 0.00004 0.00049 0.00053 1.96206 A19 1.87519 -0.00005 -0.00005 -0.00060 -0.00065 1.87453 A20 1.91027 -0.00002 0.00060 -0.00037 0.00023 1.91051 A21 1.98132 -0.00010 -0.00100 0.00018 -0.00082 1.98050 A22 2.00695 -0.00008 -0.00021 -0.00018 -0.00039 2.00656 A23 2.00167 0.00000 0.00062 -0.00017 0.00045 2.00212 A24 2.11572 0.00018 0.00028 0.00009 0.00036 2.11608 A25 2.10583 0.00009 0.00070 0.00012 0.00082 2.10665 A26 2.03495 0.00000 -0.00114 0.00021 -0.00093 2.03402 A27 2.14947 0.00001 0.00002 -0.00017 -0.00015 2.14932 A28 1.94577 -0.00001 0.00093 -0.00022 0.00071 1.94647 A29 2.07484 -0.00001 -0.00018 0.00020 0.00002 2.07486 A30 2.10549 0.00002 -0.00006 0.00016 0.00010 2.10559 A31 2.09910 0.00011 -0.00017 0.00041 0.00024 2.09934 A32 2.08563 -0.00007 0.00032 -0.00037 -0.00005 2.08558 A33 2.09836 -0.00004 -0.00016 -0.00004 -0.00019 2.09816 A34 2.10981 0.00008 0.00053 -0.00019 0.00034 2.11014 A35 2.07353 0.00005 -0.00017 0.00019 0.00002 2.07355 A36 2.08276 -0.00013 -0.00039 -0.00009 -0.00048 2.08228 A37 2.01481 0.00000 0.00179 -0.00043 0.00137 2.01618 A38 2.06647 -0.00003 -0.00094 0.00012 -0.00082 2.06565 A39 2.18212 0.00003 -0.00052 0.00020 -0.00032 2.18180 A40 2.15672 0.00002 -0.00161 0.00007 -0.00155 2.15517 A41 2.06269 -0.00002 -0.00045 -0.00022 -0.00066 2.06202 A42 2.12990 0.00001 -0.00044 -0.00002 -0.00046 2.12944 A43 2.08140 0.00001 0.00106 0.00028 0.00134 2.08275 A44 2.18352 -0.00002 -0.00014 0.00035 0.00021 2.18373 A45 2.03323 -0.00001 0.00061 -0.00074 -0.00012 2.03311 A46 2.12959 -0.00013 -0.00039 -0.00033 -0.00072 2.12886 A47 1.93582 0.00008 -0.00010 0.00013 0.00003 1.93585 A48 1.94874 0.00003 -0.00005 0.00025 0.00020 1.94893 A49 1.99306 -0.00007 -0.00015 -0.00004 -0.00019 1.99287 A50 2.19291 -0.00002 -0.00010 -0.00001 -0.00011 2.19280 A51 2.09715 0.00010 0.00024 0.00005 0.00030 2.09745 A52 1.93202 -0.00006 -0.00018 -0.00001 -0.00019 1.93183 A53 2.10029 0.00008 0.00078 -0.00020 0.00057 2.10087 A54 2.25086 -0.00002 -0.00060 0.00021 -0.00038 2.25048 A55 1.99669 0.00005 -0.00011 0.00020 0.00009 1.99679 A56 2.07860 0.00003 -0.00013 0.00014 0.00001 2.07861 A57 2.20786 -0.00008 0.00024 -0.00034 -0.00010 2.20776 A58 2.11650 -0.00008 0.00027 -0.00039 -0.00013 2.11637 A59 2.08741 0.00003 -0.00020 0.00020 0.00000 2.08741 A60 2.07928 0.00005 -0.00007 0.00019 0.00012 2.07940 A61 2.10656 -0.00004 0.00006 -0.00013 -0.00007 2.10649 A62 2.10064 0.00004 -0.00038 0.00037 -0.00001 2.10063 A63 2.07595 -0.00000 0.00031 -0.00023 0.00008 2.07603 A64 2.08721 -0.00005 0.00036 -0.00037 -0.00000 2.08721 A65 2.10239 -0.00001 0.00032 -0.00027 0.00005 2.10244 A66 2.09358 0.00006 -0.00068 0.00063 -0.00005 2.09353 A67 2.09977 0.00011 -0.00071 0.00074 0.00004 2.09981 A68 2.09113 -0.00006 0.00024 -0.00033 -0.00008 2.09105 A69 2.09228 -0.00005 0.00046 -0.00042 0.00004 2.09233 A70 2.08750 -0.00006 0.00060 -0.00055 0.00005 2.08755 A71 2.09317 0.00005 -0.00074 0.00065 -0.00010 2.09308 A72 2.10251 0.00001 0.00014 -0.00009 0.00005 2.10256 A73 2.10603 -0.00002 -0.00025 0.00011 -0.00014 2.10589 A74 2.07831 0.00004 -0.00047 0.00043 -0.00004 2.07827 A75 2.09885 -0.00002 0.00072 -0.00054 0.00017 2.09902 A76 3.14183 -0.00001 -0.00157 0.00076 -0.00081 3.14101 A77 3.14160 -0.00000 0.00006 -0.00033 -0.00027 3.14134 D1 0.00897 -0.00001 0.00003 -0.00048 -0.00046 0.00851 D2 3.13804 -0.00001 -0.00017 -0.00060 -0.00077 3.13727 D3 -0.01021 0.00001 0.00003 0.00044 0.00047 -0.00974 D4 3.12729 0.00001 -0.00006 0.00025 0.00019 3.12748 D5 -0.89809 -0.00002 -0.00355 0.00099 -0.00257 -0.90066 D6 1.64571 0.00004 -0.00482 0.00114 -0.00367 1.64204 D7 2.86658 -0.00004 -0.00427 0.00076 -0.00351 2.86307 D8 -0.00709 0.00003 -0.00019 0.00119 0.00100 -0.00609 D9 3.13465 -0.00000 0.00038 -0.00041 -0.00004 3.13461 D10 0.00594 -0.00002 -0.00007 -0.00076 -0.00083 0.00511 D11 -3.13031 -0.00003 0.00206 -0.00224 -0.00019 -3.13049 D12 -0.00115 0.00000 -0.00039 0.00056 0.00017 -0.00098 D13 3.13291 0.00003 0.00074 0.00081 0.00155 3.13445 D14 0.00521 -0.00002 0.00036 -0.00110 -0.00074 0.00447 D15 -3.13653 0.00001 -0.00019 0.00047 0.00027 -3.13625 D16 -0.00321 0.00001 0.00030 0.00014 0.00044 -0.00277 D17 3.13330 0.00002 -0.00172 0.00155 -0.00017 3.13313 D18 -3.13629 -0.00001 -0.00097 -0.00014 -0.00110 -3.13739 D19 0.00023 -0.00000 -0.00299 0.00127 -0.00172 -0.00149 D20 -0.82211 0.00003 0.00096 0.00018 0.00114 -0.82097 D21 -2.97319 -0.00003 0.00137 -0.00067 0.00070 -2.97249 D22 1.23384 -0.00007 0.00055 -0.00048 0.00007 1.23391 D23 2.31019 0.00006 0.00234 0.00049 0.00283 2.31302 D24 0.15911 -0.00000 0.00276 -0.00036 0.00239 0.16150 D25 -1.91705 -0.00004 0.00193 -0.00017 0.00176 -1.91529 D26 -0.00504 0.00001 -0.00008 0.00038 0.00031 -0.00473 D27 -3.13486 0.00001 0.00011 0.00049 0.00060 -3.13426 D28 -0.00318 -0.00000 0.00010 -0.00003 0.00007 -0.00311 D29 -3.13750 -0.00001 -0.00018 0.00000 -0.00018 -3.13768 D30 1.20317 -0.00004 0.00234 -0.00027 0.00206 1.20524 D31 -1.29926 0.00000 0.00390 -0.00033 0.00357 -1.29568 D32 -2.60250 -0.00005 0.00301 -0.00013 0.00287 -2.59963 D33 -2.97301 0.00000 0.00186 0.00053 0.00239 -2.97062 D34 0.80774 0.00005 0.00343 0.00047 0.00390 0.81164 D35 -0.49551 -0.00001 0.00254 0.00067 0.00320 -0.49231 D36 -0.87063 0.00000 0.00259 -0.00003 0.00256 -0.86807 D37 2.91012 0.00004 0.00416 -0.00009 0.00407 2.91419 D38 1.60687 -0.00001 0.00327 0.00011 0.00337 1.61025 D39 -0.03704 0.00003 0.00063 -0.00032 0.00031 -0.03673 D40 -2.56279 0.00004 0.00070 0.00007 0.00077 -2.56202 D41 2.45673 -0.00002 -0.00122 -0.00013 -0.00136 2.45537 D42 -0.06902 -0.00001 -0.00115 0.00026 -0.00090 -0.06992 D43 0.07281 -0.00001 -0.00010 -0.00015 -0.00025 0.07256 D44 2.66805 -0.00001 0.00079 -0.00039 0.00041 2.66845 D45 -2.39752 0.00004 -0.00021 -0.00041 -0.00062 -2.39815 D46 0.19772 0.00004 0.00068 -0.00065 0.00003 0.19775 D47 -2.88637 0.00002 0.00331 0.00075 0.00405 -2.88232 D48 0.27069 0.00002 0.00432 0.00025 0.00457 0.27526 D49 -0.29129 0.00002 0.00304 0.00039 0.00343 -0.28786 D50 2.86577 0.00002 0.00405 -0.00010 0.00395 2.86972 D51 2.28141 0.00002 0.00415 0.00068 0.00482 2.28623 D52 -0.84471 0.00003 0.00516 0.00018 0.00534 -0.83938 D53 0.08623 -0.00005 -0.00518 -0.00121 -0.00639 0.07983 D54 3.08555 -0.00004 -0.00384 -0.00090 -0.00475 3.08080 D55 -2.46688 -0.00005 -0.00449 -0.00097 -0.00546 -2.47234 D56 0.53244 -0.00003 -0.00315 -0.00066 -0.00382 0.52862 D57 1.25495 -0.00004 -0.00559 -0.00127 -0.00685 1.24810 D58 -2.02891 -0.00003 -0.00425 -0.00096 -0.00521 -2.03412 D59 -0.19984 -0.00003 -0.00139 -0.00053 -0.00192 -0.20175 D60 -2.55283 -0.00003 -0.00073 -0.00071 -0.00144 -2.55428 D61 2.31985 -0.00004 0.00014 -0.00034 -0.00021 2.31964 D62 -0.03315 -0.00004 0.00080 -0.00053 0.00027 -0.03288 D63 3.13592 -0.00001 -0.00077 0.00009 -0.00066 3.13526 D64 -0.20563 -0.00002 -0.00096 -0.00042 -0.00138 -0.20700 D65 -0.02126 -0.00001 -0.00178 0.00059 -0.00118 -0.02244 D66 2.92038 -0.00002 -0.00197 0.00008 -0.00189 2.91849 D67 -2.83224 0.00002 -0.00059 -0.00003 -0.00061 -2.83285 D68 0.51097 0.00000 -0.00222 0.00048 -0.00174 0.50923 D69 0.50513 0.00002 -0.00048 0.00052 0.00005 0.50518 D70 -2.43484 0.00000 -0.00212 0.00103 -0.00108 -2.43592 D71 -0.26643 -0.00008 0.00009 -0.00089 -0.00079 -0.26722 D72 2.65835 -0.00006 0.00182 -0.00145 0.00038 2.65874 D73 2.73166 0.00006 0.00320 0.00123 0.00443 2.73609 D74 -0.26196 0.00005 0.00180 0.00093 0.00273 -0.25924 D75 -0.12205 0.00000 0.00388 -0.00047 0.00341 -0.11864 D76 3.00633 0.00000 0.00367 -0.00059 0.00308 3.00941 D77 1.19559 -0.00000 0.00352 -0.00011 0.00341 1.19900 D78 -1.95921 -0.00000 0.00331 -0.00023 0.00308 -1.95613 D79 -2.73969 0.00001 0.00283 0.00003 0.00287 -2.73682 D80 0.38869 0.00001 0.00263 -0.00009 0.00253 0.39123 D81 0.00987 -0.00001 -0.00008 -0.00033 -0.00041 0.00946 D82 -3.13962 -0.00000 0.00022 -0.00036 -0.00014 -3.13976 D83 -3.12717 -0.00000 0.00001 -0.00012 -0.00011 -3.12728 D84 0.00652 0.00000 0.00032 -0.00015 0.00016 0.00668 D85 -3.01770 -0.00000 -0.00047 -0.00028 -0.00075 -3.01845 D86 0.12491 -0.00001 -0.00026 -0.00049 -0.00075 0.12416 D87 0.13213 -0.00001 -0.00079 -0.00025 -0.00104 0.13109 D88 -3.00845 -0.00001 -0.00058 -0.00045 -0.00103 -3.00949 D89 -3.13339 -0.00000 0.00002 -0.00006 -0.00003 -3.13343 D90 0.01709 -0.00000 0.00001 -0.00019 -0.00018 0.01691 D91 0.00719 0.00000 -0.00018 0.00015 -0.00004 0.00716 D92 -3.12551 -0.00000 -0.00020 0.00001 -0.00018 -3.12570 D93 3.13493 0.00000 -0.00007 0.00011 0.00004 3.13496 D94 -0.00525 0.00000 -0.00014 0.00013 -0.00002 -0.00527 D95 -0.00568 0.00000 0.00014 -0.00010 0.00004 -0.00563 D96 3.13733 -0.00000 0.00006 -0.00007 -0.00001 3.13732 D97 -0.00371 -0.00000 0.00013 -0.00010 0.00003 -0.00368 D98 -3.14095 -0.00000 0.00006 -0.00010 -0.00004 -3.14099 D99 3.12912 0.00000 0.00014 0.00003 0.00018 3.12930 D100 -0.00813 0.00000 0.00008 0.00003 0.00011 -0.00801 D101 -0.00136 -0.00000 -0.00003 0.00000 -0.00003 -0.00139 D102 -3.14067 0.00000 -0.00010 0.00009 -0.00002 -3.14068 D103 3.13590 0.00000 0.00004 -0.00000 0.00004 3.13594 D104 -0.00340 0.00000 -0.00003 0.00008 0.00005 -0.00335 D105 0.00285 0.00000 -0.00001 0.00005 0.00003 0.00289 D106 -3.14006 0.00000 -0.00008 0.00007 -0.00001 -3.14007 D107 -3.14103 -0.00000 0.00006 -0.00004 0.00002 -3.14101 D108 -0.00076 -0.00000 -0.00001 -0.00001 -0.00002 -0.00078 D109 0.00071 -0.00000 -0.00004 -0.00000 -0.00004 0.00067 D110 3.14088 -0.00000 0.00004 -0.00002 0.00002 3.14089 D111 -3.13955 -0.00000 0.00003 -0.00003 0.00000 -3.13955 D112 0.00062 0.00000 0.00011 -0.00005 0.00006 0.00067 Item Value Threshold Converged? Maximum Force 0.000247 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.024181 0.000006 NO RMS Displacement 0.004254 0.000004 NO Predicted change in Energy=-2.900235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.624580 5.308386 7.286782 2 9 0 -1.115308 7.944301 3.850003 3 9 0 3.889214 9.615712 3.866675 4 8 0 3.108404 5.623787 4.900697 5 1 0 3.250804 5.387395 3.962126 6 7 0 5.274332 7.443588 0.954360 7 7 0 4.348964 6.049252 2.459427 8 7 0 4.955407 7.080884 3.085085 9 7 0 2.051045 7.542332 8.476930 10 7 0 -0.383948 9.406955 15.449908 11 6 0 4.564277 6.312389 1.182983 12 6 0 5.498716 7.901477 2.174174 13 6 0 4.937790 7.169288 4.537238 14 6 0 3.535920 6.925120 5.061126 15 6 0 2.420780 8.006179 4.921929 16 6 0 1.061586 7.516766 4.589891 17 6 0 0.116922 8.374932 4.160906 18 6 0 0.351901 9.805063 4.271404 19 6 0 1.640884 10.186819 4.214394 20 6 0 2.663912 9.345906 4.362863 21 6 0 3.071203 7.577159 6.294096 22 6 0 2.287113 6.919434 7.359965 23 6 0 0.989815 5.529395 8.863709 24 6 0 1.315893 6.767193 9.346847 25 6 0 0.950726 7.318454 10.665445 26 6 0 0.332945 6.523517 11.640146 27 6 0 -0.013785 7.055999 12.871498 28 6 0 0.260618 8.401549 13.144889 29 6 0 0.882430 9.204899 12.183014 30 6 0 1.223436 8.661828 10.953316 31 6 0 -0.096184 8.958789 14.421697 32 1 0 4.195509 5.666697 0.399196 33 1 0 6.031250 8.802308 2.442898 34 1 0 0.829426 6.465699 4.709149 35 1 0 -0.475250 10.442662 4.578412 36 1 0 3.699605 8.369042 6.689451 37 1 0 0.416430 4.745455 9.336453 38 1 0 0.126043 5.477120 11.443654 39 1 0 -0.491090 6.437418 13.623044 40 1 0 1.093273 10.245711 12.401880 41 1 0 1.704755 9.274451 10.200381 42 1 0 5.322446 8.145611 4.821512 43 1 0 5.582208 6.389079 4.951448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125084 0.000000 3 F 5.948004 5.276279 0.000000 4 O 2.827474 4.932391 4.196943 0.000000 5 H 3.701916 5.060956 4.277305 0.978302 0.000000 6 N 7.614417 7.032991 3.888220 4.855564 4.167643 7 N 5.592362 5.948376 3.861522 2.771248 1.975378 8 N 5.647160 6.179333 2.858847 2.971700 2.557885 9 N 2.566874 5.621016 5.378867 4.193836 5.144573 10 N 9.352491 11.714608 12.348067 11.738600 12.701867 11 C 6.848810 6.483349 4.309276 4.051560 3.210056 12 C 6.918946 6.823163 2.897182 4.281985 3.817131 13 C 4.690449 6.141085 2.744842 2.422257 2.520281 14 C 3.349715 4.913193 2.964930 1.379121 1.911463 15 C 3.674854 3.695507 2.420837 2.479732 2.910016 16 C 3.530882 2.338608 3.595009 2.805251 3.117849 17 C 4.631181 1.341825 3.981996 4.130987 4.334294 18 C 5.561684 2.406806 3.565423 5.047513 5.292928 19 C 5.765322 3.571870 2.345647 4.842095 5.068525 20 C 5.092257 4.063253 1.349208 3.786953 4.021796 21 C 2.868009 4.861611 3.273715 2.399710 3.203968 22 C 1.743497 4.994663 4.694647 2.898486 3.849826 23 C 1.714197 5.949838 7.076358 4.494751 5.399792 24 C 2.543083 6.124672 6.690913 4.928358 5.885825 25 C 3.988711 7.149156 7.754700 6.384339 7.345327 26 C 4.700707 8.049994 9.090411 7.343900 8.291964 27 C 6.076796 9.131802 10.142601 8.679456 9.634246 28 C 6.763540 9.407293 10.036242 9.153827 10.116792 29 C 6.301324 8.661359 8.852740 8.414954 9.368326 30 C 4.984974 7.512764 7.631300 7.029722 7.981783 31 C 8.197163 10.669045 11.301479 10.584945 11.548152 32 H 7.360496 6.730551 5.264214 4.631107 3.696613 33 H 7.422226 7.334126 2.697608 4.968582 4.658387 34 H 2.935274 2.589669 4.471537 2.437057 2.753879 35 H 6.172952 2.679937 4.498773 6.013983 6.310230 36 H 3.745684 5.605912 3.091633 3.329501 4.065703 37 H 2.444927 6.532991 8.105436 5.262520 6.109758 38 H 4.421954 8.080315 9.418069 7.192098 8.108357 39 H 6.774880 9.908213 11.156852 9.470886 10.413340 40 H 7.129074 9.127372 9.003549 9.038289 9.974348 41 H 4.921906 7.074557 6.708513 6.586670 7.511012 42 H 5.272723 6.513757 2.264302 3.356762 3.554997 43 H 4.720646 6.963376 3.801857 2.589971 2.723522 6 7 8 9 10 6 N 0.000000 7 N 2.250711 0.000000 8 N 2.184778 1.350364 0.000000 9 N 8.184643 6.612115 6.141681 0.000000 10 N 15.684128 14.227692 13.667778 7.617640 0.000000 11 C 1.355012 1.320950 2.088434 7.812218 15.414488 12 C 1.322103 2.198643 1.341013 7.193063 14.598538 13 C 3.609088 2.432796 1.454948 4.898329 12.345623 14 C 4.489589 2.863044 2.438020 3.775383 11.377683 15 C 4.919439 3.689360 3.264123 3.604148 10.984853 16 C 5.565040 4.183220 4.197174 4.011079 11.117660 17 C 6.143958 5.119961 5.122781 4.802303 11.347136 18 C 6.388245 5.776322 5.479121 5.068875 11.209769 19 C 5.599562 5.247196 4.680623 5.032966 11.443116 20 C 4.695850 4.162980 3.466121 4.533655 11.498510 21 C 5.777924 4.321095 3.754233 2.409708 9.955657 22 C 7.087312 5.387367 5.041871 1.300515 8.875218 23 C 9.196685 7.250446 7.178129 2.308187 7.765354 24 C 9.303794 7.559862 7.249422 1.377696 6.863320 25 C 10.630823 8.972047 8.576466 2.459761 5.388346 26 C 11.808890 10.031897 9.739964 3.741095 4.831401 27 C 13.043488 11.333947 10.975763 4.879782 3.508877 28 C 13.216052 11.680196 11.179663 5.072842 2.596039 29 C 12.184978 10.794587 10.191805 4.226683 3.509578 30 C 10.856933 9.420224 8.850765 2.840897 4.833036 31 C 14.577635 13.088952 12.552445 6.477438 1.157963 32 H 2.151606 2.101059 3.129116 8.565426 16.170495 33 H 2.152856 3.226403 2.129118 7.337514 14.515601 34 H 5.900160 4.197836 4.476578 4.104591 11.202106 35 H 7.428721 6.860407 6.559238 5.476542 10.921101 36 H 6.018928 4.867873 4.028379 2.568322 9.721023 37 H 10.056769 8.028586 8.070696 3.351607 7.729458 38 H 11.848932 9.943679 9.785730 4.095387 5.635048 39 H 13.955215 12.173872 11.879687 5.845150 3.488132 40 H 12.505154 11.272186 10.570472 4.861154 3.489437 41 H 10.078831 8.792959 8.124402 2.467881 5.651351 42 H 3.930651 3.304820 2.069672 4.942477 12.129168 43 H 4.145297 2.801167 2.086812 5.121340 12.446697 11 12 13 14 15 11 C 0.000000 12 C 2.093044 0.000000 13 C 3.482071 2.536693 0.000000 14 C 4.058688 3.624960 1.516350 0.000000 15 C 4.630683 4.127325 2.680245 1.559359 0.000000 16 C 5.032533 5.066736 3.892103 2.587360 1.482290 17 C 5.735946 5.756299 4.983570 3.821243 2.454159 18 C 6.283409 5.874668 5.296070 4.365285 2.817699 19 C 5.722490 4.926273 4.480995 3.866108 2.421577 20 C 4.788033 3.861716 3.152554 2.666116 1.471916 21 C 5.472878 4.792887 2.595584 1.470148 1.577957 22 C 6.611285 6.178288 3.880246 2.616145 2.672620 23 C 8.507844 8.408736 6.082278 4.784385 4.870292 24 C 8.798154 8.380325 6.034249 4.829168 4.726072 25 C 10.197402 9.650172 7.312582 6.184362 5.968416 26 C 11.282775 10.871458 8.489578 7.328291 7.189700 27 C 12.575094 12.063799 9.694886 8.580177 8.368129 28 C 12.883062 12.167348 9.873503 8.846167 8.511151 29 C 11.955053 11.098914 8.890868 7.934714 7.518430 30 C 10.589641 9.794360 7.562417 6.563660 6.183941 31 C 14.282398 13.506393 11.235913 10.244427 9.873609 32 H 1.080384 3.137377 4.464544 4.873631 5.392398 33 H 3.152633 1.080418 2.872050 4.075000 4.451395 34 H 5.138722 5.503619 4.171720 2.767682 2.225031 35 H 7.347443 6.922879 6.325952 5.356827 3.800189 36 H 5.941268 4.882944 2.757631 2.182463 2.211604 37 H 9.281109 9.332113 7.024964 5.723685 5.842752 38 H 11.210575 10.984826 8.585740 7.379745 7.361716 39 H 13.428607 13.003764 10.609441 9.474234 9.308566 40 H 12.384771 11.380217 9.278862 8.418998 7.920066 41 H 9.912827 8.983274 6.852402 5.940073 5.475697 42 H 4.144203 2.664409 1.087189 2.176853 2.906749 43 H 3.904278 3.163474 1.093421 2.118174 3.551128 16 17 18 19 20 16 C 0.000000 17 C 1.346427 0.000000 18 C 2.416897 1.453513 0.000000 19 C 2.757855 2.368175 1.345535 0.000000 20 C 2.442282 2.733265 2.358937 1.332578 0.000000 21 C 2.635626 3.730243 4.055792 3.630605 2.650286 22 C 3.087399 4.130639 4.648775 4.581269 3.874579 23 C 4.713843 5.565553 6.306944 6.612988 6.134002 24 C 4.822360 5.560245 5.993168 6.175882 5.771223 25 C 6.079801 6.642318 6.886623 7.093651 6.838721 26 C 7.157064 7.708011 8.066429 8.382856 8.146051 27 C 8.363836 8.810850 9.036189 9.353363 9.209267 28 C 8.637846 8.985171 8.984260 9.211192 9.153776 29 C 7.780579 8.101176 7.952058 8.064634 8.021740 30 C 6.467653 6.887925 6.834801 6.921916 6.780634 31 C 10.004213 10.279598 10.195363 10.426624 10.437822 32 H 5.550329 6.174130 6.847875 6.443086 5.620768 33 H 5.564149 6.173612 6.050121 4.932584 3.914171 34 H 1.082988 2.110309 3.401618 3.840570 3.432324 35 H 3.304975 2.191001 1.088560 2.162402 3.332217 36 H 3.477595 4.385110 4.372211 3.697100 2.727624 37 H 5.534098 6.328435 7.159506 7.572529 7.138061 38 H 7.211760 7.838100 8.379934 8.760035 8.458481 39 H 9.228957 9.677587 9.975211 10.350169 10.206091 40 H 8.274982 8.506863 8.176090 8.205990 8.240288 41 H 5.914450 6.309168 6.104468 6.055454 5.916223 42 H 4.313238 5.252282 5.269034 4.253119 2.952773 43 H 4.673159 5.868383 6.283909 5.522690 4.195916 21 22 23 24 25 21 C 0.000000 22 C 1.477659 0.000000 23 C 3.889527 2.424136 0.000000 24 C 3.613370 2.216787 1.368171 0.000000 25 C 4.865392 3.587665 2.539393 1.475106 0.000000 26 C 6.098235 4.721808 3.021318 2.506948 1.401293 27 C 7.283610 5.974092 4.404555 3.778177 2.421948 28 C 7.450662 6.306242 5.206679 4.267300 2.792309 29 C 6.489962 5.518902 4.953650 3.764856 2.422055 30 C 5.128262 4.132737 3.772688 2.485746 1.400676 31 C 8.831712 7.727039 6.620526 5.705362 4.230384 32 H 6.297919 7.325547 9.052254 9.463812 10.892786 33 H 5.009451 6.460753 8.795161 8.604697 9.778744 34 H 2.961919 3.059012 4.261779 4.672878 6.018253 35 H 4.871550 5.270751 6.682094 6.281339 6.988994 36 H 1.085482 2.132155 4.487088 3.912769 4.946575 37 H 4.931764 3.483122 1.080193 2.212818 2.944829 38 H 6.293019 4.840146 2.721205 2.734344 2.162458 39 H 8.228148 6.868545 5.066444 4.654009 3.406237 40 H 6.952582 6.157132 5.896864 4.634963 3.406517 41 H 4.472923 3.735399 4.040208 2.676953 2.147270 42 H 2.749498 4.142524 6.477317 6.199287 7.344908 43 H 3.085350 4.115809 6.093843 6.137096 7.413780 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407589 1.400195 0.000000 29 C 2.790421 2.427959 1.399009 0.000000 30 C 2.416006 2.790847 2.407854 1.386855 0.000000 31 C 3.721791 2.455711 1.438076 2.455597 3.722802 32 H 11.916900 13.236564 13.616735 12.741810 11.366331 33 H 11.056806 12.179809 12.165255 11.024622 9.775583 34 H 6.948998 8.226992 8.673683 7.960194 6.630826 35 H 8.116709 8.969822 8.836977 7.823383 6.833469 36 H 6.264962 7.330147 7.314395 6.230118 4.939401 37 H 2.911268 4.245026 5.281618 5.310998 4.313175 38 H 1.084604 2.133342 3.385941 3.874934 3.403979 39 H 2.149030 1.084105 2.156736 3.408694 3.874926 40 H 3.874670 3.408869 2.155531 1.084273 2.150341 41 H 3.394470 3.874245 3.393762 2.147531 1.083460 42 H 8.603493 9.719305 9.745061 8.661844 7.393739 43 H 8.503619 9.720448 9.975061 9.072612 7.758009 31 32 33 34 35 31 C 0.000000 32 H 15.029539 0.000000 33 H 13.455912 4.168779 0.000000 34 H 10.070047 5.526718 6.136335 0.000000 35 H 9.961718 7.879827 7.041713 4.187542 0.000000 36 H 8.633855 6.864102 4.863898 3.972686 5.117206 37 H 6.623795 9.747034 9.772684 4.953963 7.476109 38 H 4.586954 11.771855 11.266853 6.842924 8.494098 39 H 2.674156 14.050921 13.157861 9.011220 9.891794 40 H 2.674068 13.215736 11.209298 8.575326 7.981585 41 H 4.600276 10.736991 8.894944 6.229680 6.141959 42 H 11.053794 5.193446 2.567384 4.798120 6.240898 43 H 11.337247 4.813291 3.509720 4.759570 7.298183 36 37 38 39 40 36 H 0.000000 37 H 5.560237 0.000000 38 H 6.613321 2.249435 0.000000 39 H 8.328734 4.696935 2.460237 0.000000 40 H 6.553374 6.333070 4.959153 4.301691 0.000000 41 H 4.138336 4.787270 4.296253 4.958338 2.482711 42 H 2.484497 7.484299 8.830415 10.685602 8.930750 43 H 3.238070 6.972448 8.529370 10.586967 9.514888 41 42 43 41 H 0.000000 42 H 6.579832 0.000000 43 H 7.135216 1.780383 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276407 0.0637945 0.0618766 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3917600110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.005960 -0.002049 0.001278 Rot= 1.000000 0.000034 0.000037 -0.000157 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 3.77D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2657 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2348 1828. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364347 A.U. after 10 cycles NFock= 10 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 -0.000036103 -0.000103472 0.000026897 2 9 0.000004084 -0.000029382 -0.000006262 3 9 -0.000007425 -0.000012720 0.000091686 4 8 -0.000021127 -0.000183824 -0.000282784 5 1 -0.000030888 0.000062153 0.000300005 6 7 0.000137289 0.000080638 -0.000211372 7 7 0.000102975 -0.000033474 -0.000038234 8 7 0.000021562 0.000072167 -0.000113119 9 7 0.000037913 0.000083084 0.000001365 10 7 -0.000019520 0.000074862 0.000126876 11 6 -0.000148705 -0.000084389 0.000113668 12 6 -0.000090265 0.000024225 0.000100822 13 6 0.000055029 0.000005114 0.000007990 14 6 0.000132753 0.000174691 0.000014299 15 6 -0.000122286 -0.000084434 0.000219664 16 6 0.000086966 0.000116552 0.000023719 17 6 -0.000068672 -0.000045658 -0.000094913 18 6 -0.000083876 0.000100663 0.000098777 19 6 0.000107139 -0.000091396 -0.000180089 20 6 -0.000021303 0.000083283 -0.000002439 21 6 -0.000047875 -0.000020660 -0.000163562 22 6 0.000007599 0.000075049 0.000013855 23 6 -0.000009619 -0.000036940 -0.000036410 24 6 -0.000020894 -0.000052852 0.000027795 25 6 0.000003252 0.000016187 -0.000024964 26 6 -0.000017240 -0.000115448 -0.000033538 27 6 -0.000063264 -0.000033746 0.000138976 28 6 0.000018270 0.000000287 -0.000027954 29 6 0.000032409 0.000139834 0.000020891 30 6 0.000015253 0.000025894 0.000006714 31 6 0.000025484 -0.000139521 -0.000191704 32 1 0.000001785 0.000008521 0.000029296 33 1 0.000004916 -0.000049178 0.000037504 34 1 0.000005337 0.000013380 0.000016345 35 1 0.000022554 -0.000023651 0.000039246 36 1 0.000012095 -0.000029255 -0.000038409 37 1 0.000017250 0.000021314 -0.000016890 38 1 -0.000002393 0.000049019 0.000028875 39 1 0.000013189 -0.000009105 -0.000039405 40 1 0.000005352 -0.000028885 -0.000024565 41 1 -0.000014203 0.000003784 0.000037342 42 1 0.000031291 -0.000049849 0.000016502 43 1 -0.000076090 0.000027138 -0.000012494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300005 RMS 0.000081768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308114 RMS 0.000042612 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= -3.32D-06 DEPred=-2.90D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.5215D-01 7.2349D-02 Trust test= 1.14D+00 RLast= 2.41D-02 DXMaxT set to 3.28D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00241 0.00861 0.01048 0.01101 0.01128 Eigenvalues --- 0.01440 0.01558 0.01579 0.01618 0.01695 Eigenvalues --- 0.01784 0.01790 0.01847 0.01923 0.02051 Eigenvalues --- 0.02091 0.02100 0.02107 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02323 0.02356 0.02381 0.02474 0.02499 Eigenvalues --- 0.02521 0.02595 0.02633 0.02838 0.02919 Eigenvalues --- 0.03453 0.04706 0.05649 0.05783 0.06711 Eigenvalues --- 0.07986 0.09145 0.09330 0.11388 0.12722 Eigenvalues --- 0.13558 0.15710 0.15841 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16026 0.16168 Eigenvalues --- 0.16336 0.17895 0.18143 0.20563 0.21010 Eigenvalues --- 0.22022 0.22511 0.23008 0.23115 0.23302 Eigenvalues --- 0.23866 0.24240 0.24427 0.24583 0.24645 Eigenvalues --- 0.24988 0.25003 0.25180 0.25785 0.26162 Eigenvalues --- 0.29511 0.30161 0.30281 0.31243 0.32831 Eigenvalues --- 0.33182 0.33471 0.34218 0.34432 0.35012 Eigenvalues --- 0.35058 0.35107 0.35227 0.35277 0.35310 Eigenvalues --- 0.35395 0.35437 0.35545 0.35576 0.35663 Eigenvalues --- 0.35917 0.35951 0.36492 0.39852 0.41866 Eigenvalues --- 0.42492 0.43156 0.44854 0.45871 0.46357 Eigenvalues --- 0.46681 0.47849 0.48010 0.48557 0.49092 Eigenvalues --- 0.50078 0.51442 0.52005 0.53990 0.54621 Eigenvalues --- 0.55165 0.56856 0.58032 0.59742 0.61332 Eigenvalues --- 0.62716 0.65649 1.30341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.23865015D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24067 0.28915 -0.51039 -0.08020 -0.07032 RFO-DIIS coefs: 0.04781 0.03143 0.05240 -0.00055 Iteration 1 RMS(Cart)= 0.00196222 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29473 0.00010 0.00010 0.00017 0.00028 3.29501 R2 3.23936 -0.00005 0.00014 -0.00018 -0.00004 3.23933 R3 2.53568 0.00001 -0.00077 0.00042 -0.00035 2.53533 R4 2.54963 -0.00004 0.00071 -0.00042 0.00029 2.54993 R5 1.84872 -0.00031 0.00065 -0.00074 -0.00009 1.84864 R6 2.60616 0.00013 0.00019 0.00005 0.00024 2.60640 R7 2.56060 0.00015 -0.00019 0.00030 0.00011 2.56071 R8 2.49841 0.00013 -0.00051 0.00038 -0.00013 2.49828 R9 2.55182 -0.00003 0.00069 -0.00048 0.00021 2.55203 R10 2.49623 -0.00007 -0.00007 -0.00002 -0.00010 2.49614 R11 2.53415 -0.00006 0.00043 -0.00028 0.00015 2.53430 R12 2.74945 0.00008 -0.00027 0.00021 -0.00007 2.74939 R13 2.45762 0.00004 -0.00030 0.00021 -0.00009 2.45752 R14 2.60347 0.00008 0.00033 -0.00012 0.00021 2.60368 R15 2.18823 0.00015 -0.00007 0.00011 0.00004 2.18828 R16 2.04163 -0.00003 0.00007 -0.00009 -0.00002 2.04161 R17 2.04169 -0.00003 0.00004 -0.00008 -0.00003 2.04166 R18 2.86549 0.00006 0.00055 -0.00024 0.00031 2.86579 R19 2.05449 -0.00003 -0.00001 -0.00007 -0.00008 2.05441 R20 2.06627 -0.00007 -0.00005 -0.00009 -0.00014 2.06613 R21 2.94676 0.00005 -0.00032 0.00058 0.00026 2.94702 R22 2.77818 -0.00004 -0.00025 0.00002 -0.00022 2.77795 R23 2.80112 -0.00008 -0.00028 -0.00011 -0.00039 2.80073 R24 2.78152 0.00000 0.00011 -0.00013 -0.00002 2.78150 R25 2.98191 -0.00010 0.00008 -0.00022 -0.00014 2.98177 R26 2.54438 0.00002 0.00031 -0.00013 0.00018 2.54456 R27 2.04655 -0.00001 0.00004 -0.00004 -0.00000 2.04655 R28 2.74674 0.00005 -0.00020 0.00004 -0.00016 2.74659 R29 2.54269 0.00008 0.00002 0.00021 0.00023 2.54292 R30 2.05708 -0.00002 0.00019 -0.00013 0.00006 2.05714 R31 2.51821 -0.00005 -0.00021 0.00019 -0.00003 2.51818 R32 2.79237 0.00003 0.00004 0.00007 0.00011 2.79248 R33 2.05126 -0.00003 0.00003 -0.00006 -0.00003 2.05123 R34 2.58547 0.00002 -0.00007 0.00007 0.00000 2.58547 R35 2.04127 -0.00003 0.00010 -0.00012 -0.00002 2.04125 R36 2.78755 0.00002 -0.00010 0.00010 -0.00000 2.78754 R37 2.64806 0.00007 -0.00002 0.00010 0.00008 2.64814 R38 2.64689 0.00007 0.00040 -0.00015 0.00025 2.64715 R39 2.61847 0.00003 -0.00033 0.00024 -0.00009 2.61838 R40 2.04960 -0.00005 0.00011 -0.00016 -0.00005 2.04955 R41 2.64598 0.00003 0.00024 -0.00011 0.00013 2.64612 R42 2.04866 -0.00003 0.00011 -0.00012 -0.00001 2.04866 R43 2.64374 0.00004 0.00011 -0.00001 0.00010 2.64385 R44 2.71757 -0.00008 -0.00020 -0.00002 -0.00022 2.71735 R45 2.62078 -0.00002 -0.00040 0.00021 -0.00019 2.62059 R46 2.04898 -0.00003 0.00016 -0.00014 0.00001 2.04899 R47 2.04744 -0.00003 -0.00004 -0.00002 -0.00007 2.04738 A1 1.55376 -0.00000 0.00034 -0.00027 0.00006 1.55382 A2 1.86971 0.00001 -0.00038 0.00031 -0.00007 1.86965 A3 1.79507 -0.00011 0.00122 -0.00100 0.00022 1.79529 A4 1.79500 0.00003 0.00058 -0.00044 0.00014 1.79514 A5 1.91210 0.00002 -0.00035 0.00025 -0.00010 1.91200 A6 2.09835 -0.00005 -0.00041 0.00005 -0.00036 2.09799 A7 2.27272 0.00003 0.00077 -0.00030 0.00047 2.27319 A8 1.94947 -0.00005 0.00023 -0.00023 0.00000 1.94948 A9 1.99847 0.00003 -0.00095 0.00076 -0.00019 1.99828 A10 2.15963 0.00000 0.00055 -0.00036 0.00020 2.15983 A11 2.12508 -0.00003 0.00039 -0.00040 -0.00001 2.12507 A12 1.92413 0.00004 -0.00050 0.00042 -0.00008 1.92405 A13 2.21667 0.00003 0.00025 -0.00004 0.00021 2.21688 A14 2.14237 -0.00006 0.00025 -0.00037 -0.00013 2.14224 A15 1.92436 0.00005 -0.00044 0.00014 -0.00030 1.92405 A16 1.88731 -0.00000 0.00021 0.00015 0.00035 1.88766 A17 1.90456 -0.00001 0.00010 -0.00008 0.00002 1.90458 A18 1.96206 0.00001 0.00029 0.00007 0.00036 1.96243 A19 1.87453 -0.00005 -0.00046 -0.00007 -0.00053 1.87400 A20 1.91051 0.00000 0.00030 -0.00021 0.00009 1.91059 A21 1.98050 -0.00003 -0.00064 0.00013 -0.00050 1.98000 A22 2.00656 -0.00002 -0.00033 0.00011 -0.00022 2.00634 A23 2.00212 -0.00003 0.00018 -0.00006 0.00012 2.00224 A24 2.11608 0.00006 0.00053 -0.00008 0.00045 2.11653 A25 2.10665 0.00006 0.00053 -0.00003 0.00050 2.10715 A26 2.03402 0.00004 -0.00068 0.00016 -0.00052 2.03350 A27 2.14932 -0.00002 -0.00018 -0.00017 -0.00035 2.14897 A28 1.94647 -0.00002 0.00048 -0.00017 0.00030 1.94678 A29 2.07486 0.00001 -0.00005 0.00031 0.00025 2.07511 A30 2.10559 0.00002 0.00014 0.00004 0.00018 2.10577 A31 2.09934 0.00008 0.00023 0.00010 0.00033 2.09966 A32 2.08558 -0.00005 -0.00007 -0.00008 -0.00015 2.08543 A33 2.09816 -0.00003 -0.00017 -0.00001 -0.00018 2.09798 A34 2.11014 -0.00001 0.00062 -0.00043 0.00019 2.11033 A35 2.07355 0.00007 0.00002 0.00016 0.00017 2.07372 A36 2.08228 -0.00005 -0.00061 0.00016 -0.00045 2.08182 A37 2.01618 -0.00004 0.00066 -0.00022 0.00044 2.01662 A38 2.06565 0.00002 -0.00049 0.00018 -0.00032 2.06533 A39 2.18180 0.00002 0.00003 -0.00009 -0.00006 2.18174 A40 2.15517 0.00002 -0.00030 -0.00014 -0.00044 2.15473 A41 2.06202 -0.00005 -0.00034 -0.00007 -0.00040 2.06162 A42 2.12944 0.00004 0.00010 -0.00015 -0.00005 2.12940 A43 2.08275 0.00001 0.00031 0.00025 0.00056 2.08331 A44 2.18373 -0.00000 -0.00023 0.00028 0.00005 2.18378 A45 2.03311 -0.00004 0.00014 -0.00032 -0.00017 2.03294 A46 2.12886 -0.00004 -0.00025 0.00004 -0.00021 2.12865 A47 1.93585 -0.00000 0.00036 -0.00031 0.00005 1.93590 A48 1.94893 0.00003 0.00006 0.00004 0.00010 1.94903 A49 1.99287 0.00001 -0.00032 0.00024 -0.00008 1.99279 A50 2.19280 -0.00005 -0.00021 0.00006 -0.00014 2.19265 A51 2.09745 0.00004 0.00053 -0.00031 0.00022 2.09767 A52 1.93183 0.00002 -0.00035 0.00030 -0.00005 1.93178 A53 2.10087 -0.00001 0.00078 -0.00048 0.00029 2.10116 A54 2.25048 -0.00001 -0.00043 0.00019 -0.00025 2.25024 A55 1.99679 0.00002 0.00010 -0.00005 0.00006 1.99684 A56 2.07861 0.00001 -0.00001 0.00002 0.00001 2.07863 A57 2.20776 -0.00003 -0.00009 0.00002 -0.00007 2.20769 A58 2.11637 -0.00004 -0.00006 -0.00003 -0.00009 2.11628 A59 2.08741 0.00002 -0.00005 0.00007 0.00002 2.08743 A60 2.07940 0.00001 0.00010 -0.00003 0.00007 2.07948 A61 2.10649 -0.00001 -0.00005 0.00001 -0.00004 2.10645 A62 2.10063 0.00003 -0.00011 0.00016 0.00005 2.10068 A63 2.07603 -0.00002 0.00017 -0.00017 -0.00000 2.07602 A64 2.08721 -0.00004 0.00010 -0.00016 -0.00005 2.08715 A65 2.10244 -0.00001 0.00012 -0.00012 0.00000 2.10244 A66 2.09353 0.00005 -0.00022 0.00027 0.00005 2.09358 A67 2.09981 0.00008 -0.00017 0.00028 0.00011 2.09992 A68 2.09105 -0.00005 0.00001 -0.00010 -0.00010 2.09095 A69 2.09233 -0.00003 0.00016 -0.00018 -0.00002 2.09231 A70 2.08755 -0.00005 0.00021 -0.00026 -0.00005 2.08750 A71 2.09308 0.00005 -0.00029 0.00030 0.00002 2.09309 A72 2.10256 0.00000 0.00008 -0.00005 0.00003 2.10259 A73 2.10589 0.00001 -0.00020 0.00016 -0.00004 2.10585 A74 2.07827 0.00002 -0.00015 0.00015 0.00000 2.07827 A75 2.09902 -0.00003 0.00034 -0.00030 0.00004 2.09906 A76 3.14101 0.00006 -0.00087 0.00063 -0.00025 3.14077 A77 3.14134 0.00001 -0.00001 0.00045 0.00044 3.14177 D1 0.00851 0.00001 0.00007 0.00020 0.00028 0.00879 D2 3.13727 0.00000 -0.00034 0.00033 -0.00001 3.13726 D3 -0.00974 -0.00001 -0.00002 -0.00023 -0.00025 -0.00999 D4 3.12748 -0.00000 0.00004 -0.00013 -0.00009 3.12739 D5 -0.90066 0.00000 -0.00159 0.00081 -0.00078 -0.90145 D6 1.64204 0.00005 -0.00203 0.00101 -0.00102 1.64102 D7 2.86307 -0.00002 -0.00190 0.00077 -0.00114 2.86194 D8 -0.00609 -0.00004 -0.00007 -0.00056 -0.00063 -0.00672 D9 3.13461 0.00000 0.00022 -0.00015 0.00007 3.13468 D10 0.00511 0.00002 -0.00012 0.00034 0.00022 0.00533 D11 -3.13049 -0.00001 0.00064 -0.00067 -0.00003 -3.13052 D12 -0.00098 -0.00002 -0.00029 -0.00029 -0.00058 -0.00156 D13 3.13445 -0.00001 0.00102 -0.00052 0.00050 3.13495 D14 0.00447 0.00004 0.00022 0.00054 0.00076 0.00523 D15 -3.13625 -0.00000 -0.00007 0.00014 0.00007 -3.13618 D16 -0.00277 -0.00000 0.00027 -0.00004 0.00023 -0.00254 D17 3.13313 0.00003 -0.00045 0.00092 0.00047 3.13360 D18 -3.13739 -0.00002 -0.00121 0.00022 -0.00098 -3.13838 D19 -0.00149 0.00001 -0.00193 0.00118 -0.00075 -0.00224 D20 -0.82097 -0.00000 -0.00106 0.00022 -0.00084 -0.82181 D21 -2.97249 -0.00004 -0.00128 -0.00006 -0.00133 -2.97383 D22 1.23391 -0.00003 -0.00181 0.00016 -0.00165 1.23226 D23 2.31302 0.00002 0.00055 -0.00007 0.00048 2.31351 D24 0.16150 -0.00002 0.00033 -0.00034 -0.00001 0.16149 D25 -1.91529 -0.00002 -0.00020 -0.00012 -0.00033 -1.91561 D26 -0.00473 -0.00001 -0.00010 -0.00012 -0.00022 -0.00495 D27 -3.13426 -0.00000 0.00029 -0.00024 0.00005 -3.13421 D28 -0.00311 0.00000 0.00008 -0.00007 0.00002 -0.00309 D29 -3.13768 0.00000 -0.00021 0.00023 0.00002 -3.13766 D30 1.20524 -0.00000 0.00100 0.00003 0.00103 1.20627 D31 -1.29568 -0.00002 0.00183 -0.00026 0.00157 -1.29411 D32 -2.59963 -0.00002 0.00115 0.00008 0.00123 -2.59841 D33 -2.97062 0.00003 0.00115 0.00037 0.00152 -2.96910 D34 0.81164 0.00002 0.00198 0.00007 0.00205 0.81369 D35 -0.49231 0.00002 0.00130 0.00041 0.00171 -0.49060 D36 -0.86807 0.00000 0.00139 0.00010 0.00149 -0.86658 D37 2.91419 -0.00001 0.00222 -0.00019 0.00203 2.91622 D38 1.61025 -0.00001 0.00155 0.00014 0.00168 1.61193 D39 -0.03673 -0.00004 0.00010 -0.00047 -0.00037 -0.03710 D40 -2.56202 -0.00001 0.00064 -0.00008 0.00056 -2.56146 D41 2.45537 -0.00002 -0.00083 -0.00017 -0.00100 2.45437 D42 -0.06992 0.00000 -0.00030 0.00022 -0.00008 -0.06999 D43 0.07256 0.00001 0.00011 0.00004 0.00015 0.07270 D44 2.66845 -0.00001 0.00008 0.00004 0.00012 2.66858 D45 -2.39815 0.00001 0.00024 -0.00007 0.00017 -2.39798 D46 0.19775 0.00000 0.00021 -0.00007 0.00014 0.19790 D47 -2.88232 0.00003 0.00246 0.00045 0.00290 -2.87941 D48 0.27526 0.00002 0.00301 -0.00009 0.00292 0.27818 D49 -0.28786 0.00000 0.00181 0.00009 0.00190 -0.28596 D50 2.86972 -0.00000 0.00236 -0.00045 0.00191 2.87163 D51 2.28623 0.00002 0.00279 0.00036 0.00315 2.28938 D52 -0.83938 0.00001 0.00334 -0.00017 0.00316 -0.83621 D53 0.07983 -0.00004 -0.00383 -0.00060 -0.00443 0.07540 D54 3.08080 -0.00002 -0.00325 -0.00031 -0.00357 3.07723 D55 -2.47234 -0.00003 -0.00297 -0.00033 -0.00331 -2.47565 D56 0.52862 -0.00002 -0.00239 -0.00005 -0.00244 0.52618 D57 1.24810 -0.00004 -0.00390 -0.00071 -0.00461 1.24349 D58 -2.03412 -0.00003 -0.00332 -0.00043 -0.00375 -2.03787 D59 -0.20175 0.00000 -0.00060 -0.00045 -0.00105 -0.20280 D60 -2.55428 -0.00000 -0.00087 -0.00016 -0.00103 -2.55531 D61 2.31964 0.00001 0.00057 -0.00020 0.00036 2.32001 D62 -0.03288 0.00000 0.00030 0.00008 0.00038 -0.03249 D63 3.13526 -0.00000 -0.00097 0.00047 -0.00049 3.13477 D64 -0.20700 -0.00001 -0.00084 -0.00015 -0.00098 -0.20798 D65 -0.02244 0.00000 -0.00152 0.00101 -0.00051 -0.02294 D66 2.91849 -0.00000 -0.00139 0.00039 -0.00100 2.91749 D67 -2.83285 0.00001 0.00070 -0.00053 0.00017 -2.83268 D68 0.50923 0.00001 -0.00029 0.00017 -0.00011 0.50912 D69 0.50518 0.00002 0.00049 0.00015 0.00065 0.50583 D70 -2.43592 0.00002 -0.00049 0.00085 0.00037 -2.43555 D71 -0.26722 -0.00005 -0.00130 -0.00012 -0.00142 -0.26863 D72 2.65874 -0.00006 -0.00030 -0.00084 -0.00114 2.65760 D73 2.73609 0.00005 0.00281 0.00040 0.00321 2.73929 D74 -0.25924 0.00005 0.00225 0.00009 0.00234 -0.25690 D75 -0.11864 -0.00002 0.00171 -0.00023 0.00148 -0.11716 D76 3.00941 -0.00003 0.00127 -0.00009 0.00118 3.01059 D77 1.19900 0.00002 0.00133 0.00029 0.00162 1.20062 D78 -1.95613 0.00002 0.00089 0.00043 0.00132 -1.95482 D79 -2.73682 0.00001 0.00171 -0.00014 0.00158 -2.73525 D80 0.39123 0.00001 0.00127 0.00000 0.00127 0.39250 D81 0.00946 0.00001 -0.00003 0.00022 0.00019 0.00965 D82 -3.13976 0.00000 0.00029 -0.00010 0.00019 -3.13958 D83 -3.12728 -0.00000 -0.00011 0.00011 0.00001 -3.12727 D84 0.00668 -0.00000 0.00021 -0.00021 0.00000 0.00669 D85 -3.01845 -0.00001 -0.00036 -0.00037 -0.00074 -3.01919 D86 0.12416 -0.00001 -0.00024 -0.00052 -0.00077 0.12339 D87 0.13109 -0.00000 -0.00070 -0.00004 -0.00073 0.13036 D88 -3.00949 -0.00001 -0.00057 -0.00019 -0.00076 -3.01025 D89 -3.13343 -0.00000 0.00002 -0.00007 -0.00005 -3.13348 D90 0.01691 -0.00000 -0.00009 -0.00006 -0.00015 0.01675 D91 0.00716 0.00000 -0.00010 0.00008 -0.00002 0.00713 D92 -3.12570 -0.00000 -0.00021 0.00009 -0.00012 -3.12582 D93 3.13496 0.00000 -0.00003 0.00008 0.00005 3.13502 D94 -0.00527 0.00000 -0.00009 0.00012 0.00003 -0.00524 D95 -0.00563 -0.00000 0.00009 -0.00007 0.00002 -0.00561 D96 3.13732 -0.00000 0.00003 -0.00003 -0.00000 3.13732 D97 -0.00368 -0.00000 0.00008 -0.00006 0.00002 -0.00366 D98 -3.14099 -0.00000 -0.00002 -0.00001 -0.00003 -3.14102 D99 3.12930 0.00000 0.00019 -0.00007 0.00012 3.12941 D100 -0.00801 0.00000 0.00009 -0.00002 0.00007 -0.00794 D101 -0.00139 0.00000 -0.00004 0.00003 -0.00001 -0.00140 D102 -3.14068 0.00000 -0.00005 0.00003 -0.00001 -3.14070 D103 3.13594 0.00000 0.00005 -0.00002 0.00003 3.13598 D104 -0.00335 0.00000 0.00005 -0.00002 0.00003 -0.00332 D105 0.00289 0.00000 0.00003 -0.00002 0.00001 0.00290 D106 -3.14007 0.00000 -0.00004 0.00004 0.00000 -3.14007 D107 -3.14101 0.00000 0.00004 -0.00002 0.00001 -3.14100 D108 -0.00078 0.00000 -0.00004 0.00004 0.00000 -0.00078 D109 0.00067 -0.00000 -0.00006 0.00004 -0.00002 0.00065 D110 3.14089 -0.00000 0.00000 0.00000 0.00001 3.14090 D111 -3.13955 -0.00000 0.00002 -0.00003 -0.00001 -3.13955 D112 0.00067 -0.00000 0.00008 -0.00007 0.00002 0.00069 Item Value Threshold Converged? Maximum Force 0.000308 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.009739 0.000006 NO RMS Displacement 0.001962 0.000004 NO Predicted change in Energy=-1.356749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.627130 5.307666 7.288284 2 9 0 -1.113597 7.942779 3.847620 3 9 0 3.891744 9.616392 3.871607 4 8 0 3.108362 5.623940 4.900861 5 1 0 3.249499 5.388229 3.961976 6 7 0 5.271805 7.444820 0.953775 7 7 0 4.346442 6.050676 2.458829 8 7 0 4.954136 7.081671 3.084559 9 7 0 2.051678 7.542476 8.477558 10 7 0 -0.385925 9.406768 15.449674 11 6 0 4.560521 6.314311 1.182334 12 6 0 5.497600 7.902105 2.173480 13 6 0 4.938282 7.168421 4.536798 14 6 0 3.536431 6.925182 5.061636 15 6 0 2.421292 8.006533 4.923151 16 6 0 1.062475 7.516798 4.590966 17 6 0 0.118065 8.373986 4.159172 18 6 0 0.352912 9.804182 4.268016 19 6 0 1.641889 10.186482 4.211676 20 6 0 2.664761 9.346046 4.363749 21 6 0 3.072362 7.577073 6.294789 22 6 0 2.288403 6.919418 7.360878 23 6 0 0.991598 5.528877 8.864854 24 6 0 1.316774 6.767062 9.347614 25 6 0 0.950912 7.318481 10.665951 26 6 0 0.332620 6.523530 11.640377 27 6 0 -0.014716 7.056064 12.871479 28 6 0 0.259580 8.401708 13.144869 29 6 0 0.881896 9.205100 12.183276 30 6 0 1.223501 8.662011 10.953864 31 6 0 -0.097872 8.958929 14.421376 32 1 0 4.190487 5.669248 0.398641 33 1 0 6.031376 8.802161 2.442265 34 1 0 0.830092 6.466026 4.712364 35 1 0 -0.474816 10.441934 4.573259 36 1 0 3.701258 8.368638 6.689948 37 1 0 0.418583 4.744904 9.337964 38 1 0 0.125732 5.477171 11.443814 39 1 0 -0.492425 6.437537 13.622808 40 1 0 1.092602 10.245930 12.402227 41 1 0 1.705186 9.274547 10.201143 42 1 0 5.324793 8.143656 4.822128 43 1 0 5.581572 6.386531 4.949390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.127726 0.000000 3 F 5.947040 5.277783 0.000000 4 O 2.827342 4.930645 4.196751 0.000000 5 H 3.701743 5.057213 4.277617 0.978256 0.000000 6 N 7.614269 7.028204 3.890249 4.855469 4.167561 7 N 5.591991 5.943132 3.862256 2.771005 1.975239 8 N 5.646890 6.175852 2.858834 2.971669 2.558005 9 N 2.566903 5.622769 5.376035 4.194058 5.144515 10 N 9.352182 11.716673 12.344798 11.738709 12.701660 11 C 6.848412 6.476979 4.310822 4.051274 3.209800 12 C 6.919022 6.819993 2.898480 4.282184 3.817360 13 C 4.690076 6.140018 2.744135 2.422101 2.520216 14 C 3.349589 4.912443 2.963955 1.379247 1.911493 15 C 3.675382 3.695439 2.420665 2.479781 2.909519 16 C 3.531944 2.338656 3.595905 2.804389 3.116008 17 C 4.633675 1.341639 3.983330 4.129737 4.331225 18 C 5.564559 2.406699 3.565914 5.046526 5.290040 19 C 5.767892 3.572036 2.345741 4.841725 5.066556 20 C 5.092946 4.063439 1.349362 3.786733 4.020902 21 C 2.868090 4.862574 3.271394 2.399804 3.203815 22 C 1.743645 4.996384 4.692482 2.898669 3.849777 23 C 1.714178 5.952429 7.074683 4.494771 5.399640 24 C 2.543029 6.126903 6.688483 4.928501 5.885720 25 C 3.988644 7.151335 7.751903 6.384538 7.345247 26 C 4.700510 8.051886 9.087736 7.344050 8.291859 27 C 6.076563 9.133665 10.139694 8.679593 9.634107 28 C 6.763348 9.409308 10.033019 9.153973 10.116630 29 C 6.301294 8.663637 8.849417 8.415190 9.368235 30 C 4.985080 7.515186 7.628153 7.030037 7.981780 31 C 8.196850 10.670922 11.298093 10.585002 11.547893 32 H 7.359940 6.722923 5.265993 4.630662 3.696185 33 H 7.422450 7.332407 2.698891 4.968882 4.658679 34 H 2.934695 2.589692 4.472739 2.436217 2.752864 35 H 6.176589 2.679621 4.498965 6.013281 6.307466 36 H 3.745606 5.607407 3.088077 3.329523 4.065557 37 H 2.445092 6.535890 8.104030 5.262651 6.109763 38 H 4.421691 8.081913 9.415642 7.192208 8.108251 39 H 6.774608 9.909889 11.154011 9.471006 10.413199 40 H 7.129136 9.129793 9.000166 9.038615 9.974332 41 H 4.922091 7.077174 6.705291 6.587019 7.511030 42 H 5.272331 6.514820 2.264082 3.356745 3.555149 43 H 4.719320 6.961400 3.801201 2.588565 2.722160 6 7 8 9 10 6 N 0.000000 7 N 2.250583 0.000000 8 N 2.184727 1.350474 0.000000 9 N 8.184501 6.611846 6.141745 0.000000 10 N 15.684076 14.227463 13.668153 7.617605 0.000000 11 C 1.355070 1.320898 2.088596 7.811720 15.413877 12 C 1.322034 2.198721 1.341092 7.193406 14.599219 13 C 3.609112 2.432608 1.454914 4.899182 12.346993 14 C 4.489552 2.862776 2.437870 3.775455 11.377806 15 C 4.919034 3.688423 3.263601 3.603577 10.984025 16 C 5.563523 4.180904 4.195667 4.010584 11.116717 17 C 6.139948 5.115477 5.119810 4.804032 11.348836 18 C 6.383282 5.771503 5.475756 5.071624 11.213086 19 C 5.595259 5.243278 4.677737 5.035518 11.446073 20 C 4.694599 4.161278 3.464817 4.533449 11.498178 21 C 5.777670 4.320620 3.753941 2.409870 9.955876 22 C 7.087151 5.387052 5.041762 1.300466 8.875108 23 C 9.196531 7.250132 7.178070 2.308322 7.765015 24 C 9.303664 7.559593 7.249499 1.377806 6.863117 25 C 10.630731 8.971834 8.576677 2.459863 5.388143 26 C 11.808801 10.031709 9.740223 3.741235 4.831161 27 C 13.043393 11.333745 10.976062 4.879869 3.508660 28 C 13.215931 11.679951 11.179946 5.072839 2.595948 29 C 12.184891 10.794366 10.192092 4.226707 3.509615 30 C 10.856892 9.420056 8.851049 2.841008 4.832931 31 C 14.577456 13.088636 12.552700 6.477335 1.157986 32 H 2.151762 2.100996 3.129257 8.564600 16.169298 33 H 2.152887 3.226444 2.129101 7.338225 14.516886 34 H 5.900326 4.197101 4.476216 4.102158 11.198950 35 H 7.423409 6.855544 6.555998 5.480290 10.925927 36 H 6.018616 4.867399 4.028004 2.568892 9.721912 37 H 10.056736 8.028426 8.070737 3.351673 7.728726 38 H 11.848824 9.943503 9.785961 4.095537 5.634753 39 H 13.955119 12.173690 11.880009 5.845250 3.487853 40 H 12.505159 11.272036 10.570852 4.861226 3.489580 41 H 10.078814 8.792781 8.124663 2.467969 5.651310 42 H 3.931328 3.304984 2.069866 4.943365 12.130642 43 H 4.144982 2.800221 2.086741 5.122921 12.449450 11 12 13 14 15 11 C 0.000000 12 C 2.093221 0.000000 13 C 3.482045 2.537005 0.000000 14 C 4.058437 3.625190 1.516511 0.000000 15 C 4.629647 4.127380 2.680847 1.559498 0.000000 16 C 5.030016 5.065868 3.891808 2.586889 1.482083 17 C 5.730553 5.753697 4.983018 3.820824 2.454290 18 C 6.277308 5.871353 5.295762 4.365005 2.817612 19 C 5.717432 4.923325 4.481138 3.866238 2.421950 20 C 4.786097 3.860987 3.152918 2.665978 1.471904 21 C 5.472328 4.792974 2.595994 1.470029 1.577884 22 C 6.610831 6.178488 3.880630 2.616127 2.672451 23 C 8.507363 8.408968 6.082474 4.784381 4.870300 24 C 8.797651 8.380681 6.034928 4.829232 4.725687 25 C 10.196893 9.650650 7.313559 6.184491 5.967846 26 C 11.282268 10.871964 8.490514 7.328407 7.189086 27 C 12.574541 12.064351 9.695964 8.580292 8.367403 28 C 12.882452 12.167902 9.874722 8.846273 8.510335 29 C 11.954483 11.099483 8.892185 7.934881 7.517693 30 C 10.589154 9.794922 7.563672 6.563883 6.183352 31 C 14.281696 13.506928 11.237154 10.244462 9.872664 32 H 1.080373 3.137554 4.464421 4.873262 5.391117 33 H 3.152814 1.080400 2.872460 4.075402 4.452025 34 H 5.138115 5.503987 4.171499 2.767144 2.224750 35 H 7.340998 6.919495 6.326044 5.356879 3.800137 36 H 5.940741 4.882927 2.758043 2.182231 2.211561 37 H 9.280786 9.332425 7.025120 5.723772 5.842914 38 H 11.210090 10.985278 8.586491 7.379823 7.361135 39 H 13.428061 13.004324 10.610482 9.474341 9.307820 40 H 12.384267 11.380895 9.280371 8.419260 7.919399 41 H 9.912358 8.983839 6.853720 5.940328 5.475204 42 H 4.144722 2.665248 1.087146 2.177219 2.908492 43 H 3.903649 3.163809 1.093347 2.117864 3.551403 16 17 18 19 20 16 C 0.000000 17 C 1.346524 0.000000 18 C 2.416589 1.453430 0.000000 19 C 2.758041 2.368530 1.345656 0.000000 20 C 2.442354 2.733571 2.358750 1.332563 0.000000 21 C 2.635582 3.731461 4.057491 3.632441 2.650343 22 C 3.087422 4.132439 4.651214 4.583575 3.874655 23 C 4.714125 5.567868 6.310078 6.615756 6.134346 24 C 4.822082 5.562287 5.996286 6.178672 5.771233 25 C 6.079245 6.644238 6.889840 7.096516 6.838571 26 C 7.156358 7.709646 8.069374 8.385523 8.145845 27 C 8.362985 8.812425 9.039186 9.356070 9.208967 28 C 8.636954 8.986854 8.987446 9.214019 9.153401 29 C 7.779855 8.103112 7.955506 8.067658 8.021438 30 C 6.467141 6.890049 6.838351 6.925038 6.780468 31 C 10.003155 10.281129 10.198450 10.429363 10.437330 32 H 5.547385 6.167805 6.840813 6.437390 5.618608 33 H 5.564085 6.172386 6.048336 4.930999 3.914333 34 H 1.082988 2.110288 3.401240 3.840767 3.432500 35 H 3.304542 2.190750 1.088593 2.162507 3.331938 36 H 3.477719 4.386812 4.374696 3.699647 2.727793 37 H 5.534618 6.330911 7.162750 7.575360 7.138532 38 H 7.211040 7.839490 8.382524 8.762429 8.458261 39 H 9.228038 9.678994 9.978027 10.352743 10.205754 40 H 8.274350 8.508927 8.179711 8.209164 8.240061 41 H 5.914122 6.311527 6.108286 6.058824 5.916170 42 H 4.314364 5.253815 5.271052 4.255534 2.954932 43 H 4.672066 5.867225 6.283589 5.523128 4.196366 21 22 23 24 25 21 C 0.000000 22 C 1.477718 0.000000 23 C 3.889720 2.424304 0.000000 24 C 3.613578 2.216843 1.368173 0.000000 25 C 4.865643 3.587706 2.539348 1.475104 0.000000 26 C 6.098479 4.721855 3.021111 2.506916 1.401334 27 C 7.283842 5.974089 4.404317 3.778096 2.421911 28 C 7.450864 6.306176 5.206491 4.267187 2.792196 29 C 6.490215 5.518887 4.953642 3.764854 2.422059 30 C 5.128582 4.132818 3.772833 2.485875 1.400811 31 C 8.831836 7.726871 6.620206 5.705135 4.230157 32 H 6.297186 7.324862 9.051483 9.462955 10.891853 33 H 5.009844 6.461217 8.795646 8.605401 9.779643 34 H 2.960789 3.057264 4.259989 4.670441 6.015520 35 H 4.873763 5.273928 6.686277 6.285614 6.993537 36 H 1.085466 2.132263 4.487395 3.913310 4.947306 37 H 4.932002 3.483333 1.080182 2.212682 2.944524 38 H 6.293225 4.840205 2.720925 2.734310 2.162502 39 H 8.228372 6.868549 5.066173 4.653931 3.406213 40 H 6.952916 6.157176 5.896931 4.635023 3.406565 41 H 4.473275 3.735488 4.040410 2.677099 2.147363 42 H 2.750125 4.142907 6.477444 6.199939 7.345884 43 H 3.086036 4.116334 6.093791 6.138214 7.415565 26 27 28 29 30 26 C 0.000000 27 C 1.385585 0.000000 28 C 2.407569 1.400264 0.000000 29 C 2.790566 2.428145 1.399063 0.000000 30 C 2.416210 2.790967 2.407781 1.386756 0.000000 31 C 3.721619 2.455604 1.437962 2.455531 3.722610 32 H 11.915937 13.235508 13.615605 12.740747 11.365402 33 H 11.057722 12.180828 12.166336 11.025733 9.776636 34 H 6.946088 8.223928 8.670611 7.957369 6.628230 35 H 8.120961 8.974200 8.841627 7.828332 6.838459 36 H 6.265692 7.330937 7.315207 6.230981 4.940276 37 H 2.910670 4.244400 5.281101 5.310725 4.313091 38 H 1.084576 2.133273 3.385915 3.875053 3.404167 39 H 2.148983 1.084102 2.156828 3.408873 3.875042 40 H 3.874823 3.409046 2.155596 1.084280 2.150276 41 H 3.394617 3.874328 3.393692 2.147436 1.083424 42 H 8.604366 9.720352 9.746332 8.663284 7.395098 43 H 8.505267 9.722458 9.977496 9.075262 7.760431 31 32 33 34 35 31 C 0.000000 32 H 15.028277 0.000000 33 H 13.457018 4.168982 0.000000 34 H 10.066806 5.525877 6.137119 0.000000 35 H 9.966283 7.872167 7.039923 4.186882 0.000000 36 H 8.634628 6.863424 4.864175 3.971695 5.120403 37 H 6.623126 9.746444 9.773200 4.952553 7.480423 38 H 4.586775 11.770937 11.267655 6.840057 8.497886 39 H 2.674098 14.049858 13.158873 9.008100 9.895951 40 H 2.674053 13.214726 11.210566 8.572664 7.986737 41 H 4.600108 10.736104 8.896024 6.227381 6.147218 42 H 11.055112 5.193899 2.568391 4.798836 6.243355 43 H 11.339833 4.812372 3.510451 4.758052 7.298466 36 37 38 39 40 36 H 0.000000 37 H 5.560521 0.000000 38 H 6.613940 2.248684 0.000000 39 H 8.329506 4.696256 2.460169 0.000000 40 H 6.554345 6.332874 4.959279 4.301858 0.000000 41 H 4.139259 4.787284 4.296390 4.958418 2.482663 42 H 2.485002 7.484330 8.831030 10.686572 8.932463 43 H 3.239424 6.972158 8.530572 10.588872 9.517908 41 42 43 41 H 0.000000 42 H 6.581358 0.000000 43 H 7.137780 1.780342 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277268 0.0637923 0.0618761 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4035427848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.003166 -0.001017 0.000572 Rot= 1.000000 0.000016 0.000017 -0.000084 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 4.44D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1763 1278. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1911 11. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364492 A.U. after 9 cycles NFock= 9 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 -0.000046932 -0.000080119 -0.000008929 2 9 -0.000099191 -0.000082903 -0.000016484 3 9 -0.000082106 -0.000040601 0.000096899 4 8 -0.000014770 -0.000090526 -0.000195736 5 1 -0.000010236 0.000049177 0.000256493 6 7 0.000070911 0.000113842 -0.000327950 7 7 0.000034395 0.000044475 0.000027949 8 7 0.000060541 -0.000042081 -0.000208842 9 7 -0.000005852 0.000064357 0.000057197 10 7 -0.000018870 0.000068330 0.000074588 11 6 -0.000003526 -0.000045774 0.000176012 12 6 -0.000126212 -0.000055068 0.000206169 13 6 -0.000074547 0.000026476 0.000022722 14 6 0.000185040 0.000041219 -0.000040720 15 6 -0.000117112 0.000001903 0.000212346 16 6 -0.000004682 0.000081853 -0.000003608 17 6 0.000135475 0.000036608 -0.000025183 18 6 -0.000104926 0.000057889 0.000041668 19 6 0.000057064 -0.000035277 -0.000112850 20 6 0.000100883 0.000054001 -0.000040247 21 6 -0.000083980 -0.000045366 -0.000101586 22 6 0.000013288 -0.000015209 0.000013290 23 6 0.000034881 0.000014887 -0.000023146 24 6 0.000000875 -0.000001231 -0.000005965 25 6 0.000014289 0.000077827 -0.000006574 26 6 0.000013946 -0.000072799 -0.000087178 27 6 -0.000053262 0.000048724 0.000163840 28 6 0.000020388 -0.000040413 -0.000095161 29 6 -0.000006560 0.000127332 0.000100572 30 6 0.000002466 -0.000122235 -0.000059484 31 6 0.000016031 -0.000112452 -0.000061794 32 1 0.000003762 0.000017947 0.000013800 33 1 0.000009541 -0.000031525 0.000020928 34 1 0.000002808 0.000008234 -0.000004579 35 1 0.000040599 -0.000009517 0.000029495 36 1 0.000012202 -0.000002333 -0.000039482 37 1 0.000020320 0.000001085 -0.000035161 38 1 -0.000001486 0.000033276 0.000023250 39 1 0.000012234 -0.000002741 -0.000032788 40 1 0.000002078 -0.000034810 -0.000020954 41 1 -0.000003823 0.000012504 0.000016440 42 1 0.000018946 -0.000024332 0.000004742 43 1 -0.000024888 0.000005370 -0.000004001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327950 RMS 0.000078197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260281 RMS 0.000041171 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= -1.45D-06 DEPred=-1.36D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.5215D-01 4.3554D-02 Trust test= 1.07D+00 RLast= 1.45D-02 DXMaxT set to 3.28D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00676 0.01048 0.01101 0.01126 Eigenvalues --- 0.01442 0.01508 0.01593 0.01681 0.01702 Eigenvalues --- 0.01786 0.01792 0.01837 0.01924 0.02027 Eigenvalues --- 0.02091 0.02100 0.02120 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02330 0.02357 0.02383 0.02457 0.02506 Eigenvalues --- 0.02526 0.02569 0.02637 0.02915 0.03291 Eigenvalues --- 0.03464 0.04684 0.05652 0.05767 0.06744 Eigenvalues --- 0.08078 0.09161 0.09341 0.11321 0.12739 Eigenvalues --- 0.13925 0.15761 0.15889 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16028 0.16070 Eigenvalues --- 0.16345 0.17903 0.17978 0.20442 0.20972 Eigenvalues --- 0.22018 0.22617 0.22985 0.23104 0.23307 Eigenvalues --- 0.23869 0.24173 0.24324 0.24514 0.24663 Eigenvalues --- 0.24996 0.25007 0.25098 0.25833 0.26244 Eigenvalues --- 0.29738 0.30082 0.30379 0.31410 0.33177 Eigenvalues --- 0.33361 0.33729 0.34270 0.34439 0.35021 Eigenvalues --- 0.35074 0.35098 0.35232 0.35282 0.35379 Eigenvalues --- 0.35415 0.35438 0.35530 0.35604 0.35663 Eigenvalues --- 0.35918 0.35955 0.36536 0.39994 0.41881 Eigenvalues --- 0.42493 0.43251 0.44906 0.45822 0.46310 Eigenvalues --- 0.46738 0.47804 0.48059 0.48889 0.49334 Eigenvalues --- 0.50423 0.51499 0.51812 0.53847 0.54610 Eigenvalues --- 0.55043 0.56969 0.58202 0.59720 0.62384 Eigenvalues --- 0.63971 0.68510 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.14632013D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33670 0.01677 -0.23651 -0.26759 0.05403 RFO-DIIS coefs: 0.01063 0.06754 0.00751 0.00405 0.00688 Iteration 1 RMS(Cart)= 0.00131390 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00004 0.00030 -0.00004 0.00026 3.29528 R2 3.23933 -0.00004 0.00000 -0.00008 -0.00008 3.23925 R3 2.53533 0.00012 -0.00051 0.00038 -0.00013 2.53520 R4 2.54993 -0.00012 0.00040 -0.00032 0.00008 2.55001 R5 1.84864 -0.00026 0.00002 -0.00034 -0.00032 1.84832 R6 2.60640 0.00004 0.00033 -0.00009 0.00024 2.60664 R7 2.56071 0.00010 0.00008 0.00012 0.00020 2.56091 R8 2.49828 0.00015 -0.00027 0.00033 0.00007 2.49835 R9 2.55203 -0.00013 0.00035 -0.00029 0.00006 2.55209 R10 2.49614 -0.00003 -0.00011 0.00001 -0.00011 2.49603 R11 2.53430 -0.00010 0.00027 -0.00029 -0.00001 2.53428 R12 2.74939 0.00009 -0.00008 0.00012 0.00004 2.74942 R13 2.45752 0.00006 -0.00014 0.00012 -0.00002 2.45751 R14 2.60368 -0.00001 0.00034 -0.00020 0.00015 2.60382 R15 2.18828 0.00010 0.00003 0.00003 0.00006 2.18834 R16 2.04161 -0.00002 -0.00003 -0.00000 -0.00003 2.04158 R17 2.04166 -0.00002 -0.00004 0.00001 -0.00004 2.04162 R18 2.86579 -0.00000 0.00044 -0.00028 0.00016 2.86595 R19 2.05441 -0.00001 -0.00005 -0.00002 -0.00007 2.05434 R20 2.06613 -0.00002 -0.00019 0.00008 -0.00012 2.06601 R21 2.94702 0.00006 -0.00032 0.00051 0.00018 2.94721 R22 2.77795 -0.00002 -0.00012 0.00003 -0.00009 2.77786 R23 2.80073 -0.00005 -0.00017 -0.00005 -0.00022 2.80051 R24 2.78150 -0.00001 0.00016 -0.00003 0.00012 2.78162 R25 2.98177 -0.00007 -0.00036 -0.00011 -0.00047 2.98130 R26 2.54456 -0.00003 0.00021 -0.00014 0.00007 2.54463 R27 2.04655 -0.00001 -0.00000 -0.00000 -0.00000 2.04655 R28 2.74659 0.00003 0.00009 -0.00005 0.00004 2.74663 R29 2.54292 0.00006 -0.00002 0.00010 0.00007 2.54299 R30 2.05714 -0.00003 0.00007 -0.00008 -0.00001 2.05713 R31 2.51818 -0.00000 -0.00028 0.00015 -0.00014 2.51804 R32 2.79248 0.00000 0.00012 -0.00004 0.00008 2.79256 R33 2.05123 -0.00001 -0.00005 0.00002 -0.00003 2.05120 R34 2.58547 0.00002 -0.00002 0.00002 0.00000 2.58548 R35 2.04125 -0.00003 0.00000 -0.00005 -0.00004 2.04120 R36 2.78754 0.00002 -0.00002 0.00003 0.00001 2.78755 R37 2.64814 0.00003 0.00010 -0.00003 0.00007 2.64821 R38 2.64715 -0.00005 0.00041 -0.00029 0.00012 2.64726 R39 2.61838 0.00008 -0.00021 0.00023 0.00002 2.61840 R40 2.04955 -0.00004 -0.00003 -0.00005 -0.00008 2.04947 R41 2.64612 -0.00004 0.00023 -0.00019 0.00004 2.64616 R42 2.04866 -0.00003 0.00002 -0.00006 -0.00004 2.04861 R43 2.64385 0.00000 0.00015 -0.00008 0.00007 2.64391 R44 2.71735 -0.00000 -0.00030 0.00016 -0.00014 2.71722 R45 2.62059 0.00007 -0.00032 0.00026 -0.00006 2.62053 R46 2.04899 -0.00004 0.00005 -0.00009 -0.00004 2.04896 R47 2.04738 -0.00000 -0.00009 0.00005 -0.00005 2.04733 A1 1.55382 -0.00005 0.00023 -0.00025 -0.00002 1.55380 A2 1.86965 0.00001 -0.00015 0.00022 0.00007 1.86972 A3 1.79529 -0.00020 0.00041 -0.00046 -0.00005 1.79524 A4 1.79514 -0.00002 0.00015 -0.00007 0.00008 1.79522 A5 1.91200 0.00004 -0.00012 0.00008 -0.00004 1.91196 A6 2.09799 0.00002 -0.00051 0.00026 -0.00025 2.09774 A7 2.27319 -0.00005 0.00063 -0.00035 0.00029 2.27348 A8 1.94948 -0.00005 0.00007 -0.00013 -0.00005 1.94942 A9 1.99828 0.00009 -0.00027 0.00023 -0.00004 1.99825 A10 2.15983 -0.00005 0.00027 -0.00019 0.00008 2.15991 A11 2.12507 -0.00005 -0.00001 -0.00004 -0.00004 2.12503 A12 1.92405 0.00008 -0.00018 0.00022 0.00004 1.92409 A13 2.21688 -0.00002 0.00025 -0.00007 0.00019 2.21707 A14 2.14224 -0.00007 -0.00008 -0.00015 -0.00022 2.14201 A15 1.92405 0.00011 -0.00021 0.00024 0.00003 1.92408 A16 1.88766 -0.00004 0.00032 -0.00006 0.00026 1.88792 A17 1.90458 -0.00003 0.00003 -0.00012 -0.00010 1.90448 A18 1.96243 -0.00003 0.00038 -0.00015 0.00023 1.96266 A19 1.87400 -0.00003 -0.00062 0.00020 -0.00041 1.87359 A20 1.91059 0.00001 0.00010 -0.00012 -0.00002 1.91057 A21 1.98000 0.00001 -0.00046 0.00020 -0.00026 1.97974 A22 2.00634 0.00001 -0.00020 0.00014 -0.00006 2.00627 A23 2.00224 -0.00004 -0.00003 -0.00013 -0.00016 2.00208 A24 2.11653 -0.00000 0.00055 -0.00015 0.00040 2.11694 A25 2.10715 0.00004 0.00043 -0.00007 0.00036 2.10751 A26 2.03350 0.00005 -0.00033 0.00004 -0.00028 2.03322 A27 2.14897 -0.00005 -0.00039 -0.00015 -0.00054 2.14844 A28 1.94678 -0.00002 0.00017 -0.00007 0.00010 1.94688 A29 2.07511 0.00002 0.00017 0.00026 0.00043 2.07554 A30 2.10577 0.00001 0.00021 0.00001 0.00022 2.10598 A31 2.09966 0.00004 0.00043 -0.00008 0.00035 2.10002 A32 2.08543 -0.00002 -0.00026 0.00008 -0.00018 2.08524 A33 2.09798 -0.00002 -0.00018 0.00001 -0.00017 2.09782 A34 2.11033 -0.00006 0.00043 -0.00040 0.00003 2.11036 A35 2.07372 0.00006 0.00017 0.00010 0.00027 2.07399 A36 2.08182 0.00000 -0.00062 0.00025 -0.00036 2.08146 A37 2.01662 -0.00004 -0.00001 -0.00004 -0.00006 2.01656 A38 2.06533 0.00004 -0.00020 0.00018 -0.00001 2.06532 A39 2.18174 0.00000 0.00021 -0.00020 0.00002 2.18176 A40 2.15473 0.00000 0.00032 -0.00021 0.00011 2.15484 A41 2.06162 -0.00006 -0.00032 0.00002 -0.00030 2.06132 A42 2.12940 0.00004 0.00032 -0.00015 0.00017 2.12957 A43 2.08331 0.00002 0.00000 0.00018 0.00018 2.08349 A44 2.18378 0.00002 -0.00008 0.00007 -0.00002 2.18376 A45 2.03294 -0.00006 -0.00018 -0.00008 -0.00025 2.03268 A46 2.12865 0.00000 -0.00008 0.00014 0.00006 2.12871 A47 1.93590 -0.00004 0.00037 -0.00037 0.00000 1.93590 A48 1.94903 0.00003 0.00005 0.00003 0.00008 1.94911 A49 1.99279 0.00004 -0.00023 0.00023 -0.00000 1.99279 A50 2.19265 -0.00004 -0.00019 0.00003 -0.00016 2.19249 A51 2.09767 -0.00000 0.00041 -0.00025 0.00016 2.09783 A52 1.93178 0.00006 -0.00021 0.00026 0.00005 1.93183 A53 2.10116 -0.00006 0.00051 -0.00044 0.00007 2.10123 A54 2.25024 0.00000 -0.00030 0.00018 -0.00012 2.25012 A55 1.99684 -0.00000 0.00013 -0.00010 0.00003 1.99687 A56 2.07863 -0.00000 0.00004 -0.00002 0.00002 2.07864 A57 2.20769 0.00000 -0.00017 0.00012 -0.00004 2.20765 A58 2.11628 -0.00000 -0.00017 0.00010 -0.00007 2.11621 A59 2.08743 0.00001 0.00004 -0.00001 0.00003 2.08746 A60 2.07948 -0.00001 0.00013 -0.00009 0.00004 2.07951 A61 2.10645 0.00000 -0.00008 0.00005 -0.00003 2.10642 A62 2.10068 0.00002 0.00005 0.00004 0.00009 2.10077 A63 2.07602 -0.00002 0.00003 -0.00009 -0.00006 2.07596 A64 2.08715 -0.00003 -0.00006 -0.00003 -0.00008 2.08707 A65 2.10244 -0.00001 -0.00000 -0.00004 -0.00004 2.10240 A66 2.09358 0.00003 0.00006 0.00007 0.00013 2.09371 A67 2.09992 0.00004 0.00014 0.00003 0.00016 2.10008 A68 2.09095 -0.00003 -0.00012 0.00002 -0.00010 2.09086 A69 2.09231 -0.00001 -0.00002 -0.00005 -0.00007 2.09224 A70 2.08750 -0.00004 -0.00004 -0.00008 -0.00012 2.08738 A71 2.09309 0.00004 0.00001 0.00010 0.00011 2.09320 A72 2.10259 0.00000 0.00003 -0.00002 0.00001 2.10260 A73 2.10585 0.00002 -0.00009 0.00012 0.00003 2.10588 A74 2.07827 0.00001 0.00002 0.00002 0.00004 2.07831 A75 2.09906 -0.00003 0.00007 -0.00014 -0.00007 2.09899 A76 3.14077 0.00008 -0.00014 0.00035 0.00021 3.14098 A77 3.14177 -0.00002 0.00007 -0.00050 -0.00043 3.14134 D1 0.00879 -0.00001 0.00013 -0.00012 0.00001 0.00880 D2 3.13726 -0.00000 -0.00025 0.00023 -0.00002 3.13724 D3 -0.00999 0.00001 -0.00011 0.00013 0.00002 -0.00996 D4 3.12739 0.00000 0.00001 0.00002 0.00003 3.12743 D5 -0.90145 0.00002 -0.00010 0.00039 0.00030 -0.90115 D6 1.64102 0.00004 -0.00005 0.00061 0.00056 1.64158 D7 2.86194 -0.00001 -0.00018 0.00042 0.00024 2.86218 D8 -0.00672 0.00001 -0.00003 -0.00006 -0.00009 -0.00681 D9 3.13468 -0.00000 0.00002 -0.00005 -0.00003 3.13465 D10 0.00533 -0.00000 -0.00009 0.00011 0.00002 0.00535 D11 -3.13052 -0.00002 -0.00026 -0.00013 -0.00039 -3.13091 D12 -0.00156 0.00001 -0.00019 0.00009 -0.00010 -0.00166 D13 3.13495 0.00001 0.00094 -0.00052 0.00042 3.13537 D14 0.00523 -0.00001 0.00013 -0.00002 0.00012 0.00534 D15 -3.13618 0.00000 0.00008 -0.00002 0.00006 -3.13611 D16 -0.00254 -0.00000 0.00018 -0.00013 0.00005 -0.00249 D17 3.13360 0.00001 0.00034 0.00010 0.00044 3.13404 D18 -3.13838 -0.00000 -0.00109 0.00055 -0.00054 -3.13891 D19 -0.00224 0.00001 -0.00093 0.00078 -0.00015 -0.00238 D20 -0.82181 -0.00001 -0.00190 0.00006 -0.00183 -0.82364 D21 -2.97383 -0.00003 -0.00244 0.00013 -0.00231 -2.97614 D22 1.23226 -0.00000 -0.00276 0.00038 -0.00238 1.22988 D23 2.31351 -0.00002 -0.00051 -0.00068 -0.00119 2.31232 D24 0.16149 -0.00003 -0.00106 -0.00061 -0.00167 0.15982 D25 -1.91561 -0.00001 -0.00137 -0.00037 -0.00174 -1.91735 D26 -0.00495 0.00000 -0.00011 0.00007 -0.00004 -0.00499 D27 -3.13421 0.00000 0.00025 -0.00026 -0.00001 -3.13421 D28 -0.00309 0.00000 0.00002 0.00004 0.00006 -0.00303 D29 -3.13766 0.00000 -0.00011 0.00012 0.00001 -3.13765 D30 1.20627 0.00002 0.00034 0.00019 0.00053 1.20680 D31 -1.29411 -0.00002 0.00060 -0.00016 0.00044 -1.29367 D32 -2.59841 0.00001 0.00022 0.00014 0.00036 -2.59804 D33 -2.96910 0.00003 0.00085 0.00018 0.00103 -2.96807 D34 0.81369 -0.00001 0.00111 -0.00017 0.00094 0.81464 D35 -0.49060 0.00002 0.00073 0.00014 0.00087 -0.48973 D36 -0.86658 0.00000 0.00079 0.00008 0.00087 -0.86570 D37 2.91622 -0.00003 0.00106 -0.00027 0.00079 2.91701 D38 1.61193 -0.00000 0.00068 0.00004 0.00071 1.61264 D39 -0.03710 -0.00005 -0.00039 -0.00055 -0.00093 -0.03803 D40 -2.56146 -0.00003 0.00054 -0.00021 0.00033 -2.56114 D41 2.45437 -0.00002 -0.00073 -0.00018 -0.00091 2.45347 D42 -0.06999 0.00001 0.00019 0.00016 0.00035 -0.06964 D43 0.07270 0.00001 0.00015 0.00012 0.00027 0.07297 D44 2.66858 -0.00001 -0.00028 0.00016 -0.00012 2.66845 D45 -2.39798 -0.00001 0.00042 0.00005 0.00047 -2.39751 D46 0.19790 -0.00002 -0.00002 0.00009 0.00008 0.19797 D47 -2.87941 0.00003 0.00212 0.00031 0.00243 -2.87699 D48 0.27818 0.00002 0.00223 -0.00012 0.00211 0.28028 D49 -0.28596 -0.00001 0.00114 -0.00003 0.00111 -0.28485 D50 2.87163 -0.00002 0.00124 -0.00046 0.00078 2.87242 D51 2.28938 0.00001 0.00210 0.00028 0.00239 2.29177 D52 -0.83621 0.00001 0.00221 -0.00015 0.00206 -0.83415 D53 0.07540 -0.00002 -0.00307 -0.00044 -0.00351 0.07189 D54 3.07723 -0.00001 -0.00291 -0.00013 -0.00304 3.07419 D55 -2.47565 -0.00002 -0.00204 -0.00016 -0.00220 -2.47785 D56 0.52618 -0.00001 -0.00189 0.00016 -0.00173 0.52445 D57 1.24349 -0.00004 -0.00301 -0.00057 -0.00358 1.23991 D58 -2.03787 -0.00003 -0.00286 -0.00025 -0.00312 -2.04098 D59 -0.20280 0.00001 -0.00039 -0.00025 -0.00064 -0.20344 D60 -2.55531 0.00001 -0.00086 0.00001 -0.00085 -2.55615 D61 2.32001 0.00003 0.00065 0.00008 0.00073 2.32074 D62 -0.03249 0.00002 0.00019 0.00033 0.00052 -0.03197 D63 3.13477 0.00000 -0.00065 0.00028 -0.00037 3.13440 D64 -0.20798 0.00000 -0.00077 0.00004 -0.00072 -0.20871 D65 -0.02294 0.00001 -0.00076 0.00072 -0.00004 -0.02298 D66 2.91749 0.00001 -0.00087 0.00048 -0.00040 2.91709 D67 -2.83268 -0.00001 0.00090 -0.00044 0.00046 -2.83221 D68 0.50912 0.00001 0.00083 -0.00011 0.00072 0.50984 D69 0.50583 0.00001 0.00098 -0.00015 0.00084 0.50667 D70 -2.43555 0.00002 0.00091 0.00018 0.00109 -2.43446 D71 -0.26863 -0.00003 -0.00192 0.00031 -0.00161 -0.27024 D72 2.65760 -0.00004 -0.00190 0.00001 -0.00189 2.65571 D73 2.73929 0.00003 0.00245 0.00006 0.00251 2.74181 D74 -0.25690 0.00003 0.00235 -0.00028 0.00207 -0.25483 D75 -0.11716 -0.00004 0.00044 -0.00022 0.00022 -0.11694 D76 3.01059 -0.00003 0.00002 0.00016 0.00018 3.01077 D77 1.20062 0.00003 0.00032 0.00019 0.00050 1.20112 D78 -1.95482 0.00003 -0.00010 0.00056 0.00047 -1.95435 D79 -2.73525 0.00000 0.00091 -0.00023 0.00068 -2.73456 D80 0.39250 0.00001 0.00050 0.00015 0.00065 0.39315 D81 0.00965 -0.00001 0.00008 -0.00013 -0.00005 0.00959 D82 -3.13958 -0.00001 0.00022 -0.00022 0.00000 -3.13958 D83 -3.12727 -0.00000 -0.00007 0.00000 -0.00006 -3.12734 D84 0.00669 -0.00000 0.00008 -0.00009 -0.00001 0.00668 D85 -3.01919 -0.00001 -0.00044 -0.00026 -0.00070 -3.01989 D86 0.12339 -0.00001 -0.00044 -0.00031 -0.00075 0.12264 D87 0.13036 -0.00001 -0.00059 -0.00017 -0.00075 0.12960 D88 -3.01025 -0.00001 -0.00059 -0.00022 -0.00081 -3.01106 D89 -3.13348 -0.00000 -0.00003 -0.00003 -0.00006 -3.13354 D90 0.01675 -0.00000 -0.00015 0.00001 -0.00013 0.01662 D91 0.00713 0.00000 -0.00002 0.00002 -0.00001 0.00713 D92 -3.12582 0.00000 -0.00014 0.00006 -0.00008 -3.12590 D93 3.13502 0.00000 0.00004 0.00003 0.00006 3.13508 D94 -0.00524 0.00000 -0.00000 0.00007 0.00006 -0.00518 D95 -0.00561 -0.00000 0.00003 -0.00002 0.00001 -0.00560 D96 3.13732 0.00000 -0.00001 0.00002 0.00001 3.13733 D97 -0.00366 -0.00000 0.00002 -0.00003 -0.00001 -0.00367 D98 -3.14102 -0.00000 -0.00004 0.00001 -0.00003 -3.14104 D99 3.12941 -0.00000 0.00014 -0.00007 0.00007 3.12948 D100 -0.00794 0.00000 0.00008 -0.00003 0.00005 -0.00789 D101 -0.00140 0.00000 -0.00002 0.00005 0.00002 -0.00138 D102 -3.14070 0.00000 0.00000 0.00003 0.00004 -3.14066 D103 3.13598 0.00000 0.00004 0.00000 0.00004 3.13601 D104 -0.00332 0.00000 0.00007 -0.00001 0.00005 -0.00326 D105 0.00290 -0.00000 0.00003 -0.00005 -0.00002 0.00288 D106 -3.14007 0.00000 -0.00001 0.00001 0.00000 -3.14007 D107 -3.14100 -0.00000 0.00000 -0.00004 -0.00003 -3.14103 D108 -0.00078 -0.00000 -0.00004 0.00002 -0.00002 -0.00080 D109 0.00065 0.00000 -0.00004 0.00004 0.00000 0.00065 D110 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D111 -3.13955 -0.00000 0.00000 -0.00002 -0.00002 -3.13957 D112 0.00069 -0.00000 0.00004 -0.00006 -0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000260 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.008372 0.000006 NO RMS Displacement 0.001314 0.000004 NO Predicted change in Energy=-9.478490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.627849 5.307835 7.288871 2 9 0 -1.112665 7.941968 3.844459 3 9 0 3.893360 9.616850 3.874822 4 8 0 3.107824 5.624430 4.901337 5 1 0 3.248949 5.388483 3.962686 6 7 0 5.270398 7.445033 0.953403 7 7 0 4.346681 6.050228 2.458883 8 7 0 4.953471 7.081948 3.084363 9 7 0 2.051775 7.542946 8.478051 10 7 0 -0.386338 9.406120 15.450219 11 6 0 4.560148 6.313821 1.182335 12 6 0 5.495981 7.902721 2.173034 13 6 0 4.938110 7.168286 4.536651 14 6 0 3.536206 6.925727 5.061913 15 6 0 2.421042 8.007249 4.923865 16 6 0 1.062541 7.517388 4.591098 17 6 0 0.118489 8.373792 4.156859 18 6 0 0.353247 9.804118 4.264477 19 6 0 1.642311 10.186323 4.208564 20 6 0 2.665079 9.346456 4.363809 21 6 0 3.072330 7.577642 6.295068 22 6 0 2.288632 6.919944 7.361381 23 6 0 0.992366 5.528909 8.865432 24 6 0 1.317107 6.767225 9.348156 25 6 0 0.951076 7.318478 10.666524 26 6 0 0.332301 6.523405 11.640598 27 6 0 -0.015149 7.055718 12.871777 28 6 0 0.259567 8.401235 13.145496 29 6 0 0.882349 9.204803 12.184301 30 6 0 1.224029 8.661907 10.954859 31 6 0 -0.097943 8.958162 14.422030 32 1 0 4.190504 5.668239 0.398907 33 1 0 6.029215 8.803081 2.441794 34 1 0 0.830006 6.466797 4.713765 35 1 0 -0.474620 10.442103 4.568828 36 1 0 3.701578 8.369002 6.690033 37 1 0 0.419670 4.744819 9.338683 38 1 0 0.125048 5.477217 11.443749 39 1 0 -0.493230 6.437119 13.622777 40 1 0 1.093349 10.245489 12.403554 41 1 0 1.706052 9.274512 10.202448 42 1 0 5.325701 8.142923 4.822423 43 1 0 5.580602 6.385547 4.948715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.129625 0.000000 3 F 5.946081 5.278867 0.000000 4 O 2.826814 4.929554 4.196453 0.000000 5 H 3.701077 5.055486 4.278092 0.978086 0.000000 6 N 7.614061 7.024859 3.892006 4.855667 4.167906 7 N 5.592135 5.941629 3.864087 2.771579 1.975942 8 N 5.646691 6.173766 2.859088 2.971896 2.558256 9 N 2.567018 5.625218 5.374219 4.193903 5.144264 10 N 9.352031 11.720280 12.343016 11.738367 12.701186 11 C 6.848370 6.474455 4.313246 4.051602 3.210272 12 C 6.918647 6.816847 2.898743 4.282236 3.817513 13 C 4.689756 6.139184 2.743170 2.422072 2.520000 14 C 3.349439 4.911919 2.962918 1.379373 1.911527 15 C 3.675492 3.695466 2.420543 2.479920 2.909851 16 C 3.532659 2.338645 3.596432 2.804055 3.115689 17 C 4.635489 1.341568 3.984268 4.129088 4.330076 18 C 5.566698 2.406848 3.566413 5.046095 5.289045 19 C 5.769588 3.572058 2.345827 4.841336 5.065670 20 C 5.093358 4.063701 1.349405 3.786613 4.020865 21 C 2.868134 4.863373 3.269564 2.399746 3.203688 22 C 1.743785 4.998209 4.690901 2.898490 3.849507 23 C 1.714135 5.955181 7.073416 4.494256 5.398963 24 C 2.543036 6.129804 6.686915 4.928169 5.885256 25 C 3.988639 7.154602 7.750275 6.384257 7.344831 26 C 4.700382 8.054815 9.086134 7.343659 8.291274 27 C 6.076461 9.136873 10.138098 8.679254 9.633582 28 C 6.763237 9.412929 10.031329 9.153653 10.116179 29 C 6.301378 8.667630 8.847792 8.415068 9.368033 30 C 4.985212 7.519059 7.626544 7.029942 7.981609 31 C 8.196658 10.674612 11.296370 10.584626 11.547388 32 H 7.359938 6.720511 5.268947 4.630981 3.696662 33 H 7.421787 7.329081 2.697714 4.968672 4.658592 34 H 2.934437 2.589554 4.473343 2.435820 2.752846 35 H 6.178974 2.680017 4.499105 6.012857 6.306461 36 H 3.745625 5.608617 3.085339 3.329362 4.065315 37 H 2.445079 6.538831 8.102900 5.262121 6.109047 38 H 4.421551 8.084314 9.414106 7.191785 8.107585 39 H 6.774410 9.912809 11.152376 9.470563 10.412536 40 H 7.129242 9.134047 8.998584 9.038559 9.974235 41 H 4.922354 7.081304 6.703758 6.587096 7.511084 42 H 5.272115 6.515317 2.263185 3.356786 3.555135 43 H 4.718267 6.960003 3.800177 2.587696 2.720845 6 7 8 9 10 6 N 0.000000 7 N 2.250600 0.000000 8 N 2.184780 1.350506 0.000000 9 N 8.184708 6.612502 6.142005 0.000000 10 N 15.684458 14.228081 13.668567 7.617542 0.000000 11 C 1.355177 1.320842 2.088644 7.812180 15.414362 12 C 1.322069 2.198711 1.341085 7.193416 14.599505 13 C 3.609248 2.432480 1.454933 4.899585 12.347616 14 C 4.489650 2.863413 2.437980 3.775512 11.377856 15 C 4.919297 3.689736 3.263915 3.603356 10.983731 16 C 5.562744 4.181444 4.195139 4.010941 11.116973 17 C 6.137336 5.114654 5.118219 4.806309 11.351675 18 C 6.380194 5.770561 5.474024 5.074653 11.217228 19 C 5.592294 5.242354 4.675976 5.038217 11.449845 20 C 4.694035 4.161928 3.464349 4.533848 11.498835 21 C 5.777757 4.321259 3.754068 2.410011 9.956029 22 C 7.087230 5.387621 5.041874 1.300456 8.875012 23 C 9.196374 7.250316 7.177955 2.308410 7.764857 24 C 9.303753 7.560059 7.249641 1.377884 6.862992 25 C 10.630958 8.972399 8.576961 2.459946 5.388012 26 C 11.808910 10.032101 9.740449 3.741358 4.831117 27 C 13.043627 11.334237 10.976399 4.879999 3.508637 28 C 13.216273 11.680557 11.180323 5.072840 2.595908 29 C 12.185436 10.795216 10.192616 4.226774 3.509461 30 C 10.857394 9.420904 8.851537 2.841094 4.832742 31 C 14.577811 13.089219 12.553074 6.477269 1.158020 32 H 2.151890 2.100906 3.129276 8.565118 16.169763 33 H 2.153000 3.226362 2.128948 7.337872 14.516959 34 H 5.900368 4.198217 4.476195 4.101301 11.197793 35 H 7.420173 6.854588 6.554270 5.483595 10.930953 36 H 6.018624 4.867802 4.027976 2.569286 9.722528 37 H 10.056522 8.028521 8.070566 3.351711 7.728406 38 H 11.848809 9.943759 9.786121 4.095714 5.634678 39 H 13.955226 12.174028 11.880258 5.845350 3.487970 40 H 12.505848 11.273014 10.571463 4.861264 3.489439 41 H 10.079503 8.793846 8.125281 2.468074 5.651064 42 H 3.931847 3.305173 2.070042 4.943903 12.131493 43 H 4.145028 2.798975 2.086642 5.123319 12.450294 11 12 13 14 15 11 C 0.000000 12 C 2.093292 0.000000 13 C 3.482011 2.537184 0.000000 14 C 4.058819 3.625032 1.516597 0.000000 15 C 4.630607 4.127136 2.681310 1.559595 0.000000 16 C 5.030058 5.064672 3.891641 2.586648 1.481966 17 C 5.728840 5.751078 4.982593 3.820577 2.454466 18 C 6.275332 5.868318 5.295532 4.364890 2.817678 19 C 5.715602 4.920263 4.480901 3.866074 2.422074 20 C 4.786433 3.859776 3.152930 2.665735 1.471969 21 C 5.472740 4.792800 2.596293 1.469982 1.577635 22 C 6.611186 6.178340 3.880786 2.616109 2.672311 23 C 8.507358 8.408670 6.082335 4.784243 4.870240 24 C 8.797928 8.380616 6.035155 4.829224 4.725535 25 C 10.197282 9.650745 7.313982 6.184562 5.967690 26 C 11.282459 10.872023 8.490902 7.328436 7.188820 27 C 12.574848 12.064538 9.696482 8.580384 8.367182 28 C 12.882915 12.168133 9.875279 8.846344 8.510135 29 C 11.955218 11.099842 8.892871 7.935084 7.517689 30 C 10.589874 9.795223 7.564304 6.564092 6.183389 31 C 14.282153 13.507178 11.237714 10.244493 9.872419 32 H 1.080357 3.137627 4.464300 4.873705 5.392328 33 H 3.152905 1.080379 2.872541 4.074871 4.451172 34 H 5.138906 5.503500 4.171327 2.766829 2.224529 35 H 7.338933 6.916384 6.325864 5.356750 3.799925 36 H 5.941014 4.882682 2.758221 2.182009 2.211331 37 H 9.280697 9.332085 7.024884 5.723628 5.842906 38 H 11.210113 10.985270 8.586808 7.379838 7.360811 39 H 13.428195 13.004433 10.610926 9.474360 9.307489 40 H 12.385171 11.381356 9.281138 8.419505 7.919484 41 H 9.913324 8.984256 6.854461 5.940653 5.475454 42 H 4.145108 2.665700 1.087111 2.177433 2.909594 43 H 3.902831 3.164393 1.093285 2.117584 3.551528 16 17 18 19 20 16 C 0.000000 17 C 1.346561 0.000000 18 C 2.416384 1.453453 0.000000 19 C 2.757840 2.368539 1.345695 0.000000 20 C 2.442392 2.733867 2.358790 1.332491 0.000000 21 C 2.635601 3.732421 4.058806 3.633685 2.650343 22 C 3.087832 4.134266 4.653492 4.585545 3.874934 23 C 4.714754 5.570249 6.313055 6.618184 6.134839 24 C 4.822567 5.564828 5.999628 6.181538 5.771757 25 C 6.079703 6.647001 6.893620 7.099830 6.839204 26 C 7.156585 7.712068 8.072836 8.388578 8.146357 27 C 8.363265 8.815042 9.042954 9.359440 9.209594 28 C 8.637342 8.989785 8.991626 9.217770 9.154122 29 C 7.780526 8.106410 7.960072 8.071760 8.022362 30 C 6.467879 6.893332 6.842815 6.929019 6.781384 31 C 10.003489 10.284069 10.202701 10.433205 10.438050 32 H 5.547789 6.166322 6.839054 6.435825 5.619310 33 H 5.562406 6.169475 6.044904 4.927449 3.912391 34 H 1.082987 2.110220 3.401010 3.840565 3.432550 35 H 3.304137 2.190755 1.088586 2.162548 3.331695 36 H 3.477829 4.388111 4.376551 3.701476 2.727831 37 H 5.535340 6.333360 7.165785 7.577793 7.139068 38 H 7.211104 7.841489 8.385469 8.765026 8.458624 39 H 9.228144 9.681348 9.981532 10.355892 10.206256 40 H 8.275141 8.512436 8.184566 8.213569 8.241122 41 H 5.915137 6.315124 6.113106 6.063177 5.917315 42 H 4.315013 5.254649 5.272207 4.256720 2.955964 43 H 4.671383 5.866415 6.283315 5.523029 4.196352 21 22 23 24 25 21 C 0.000000 22 C 1.477759 0.000000 23 C 3.889773 2.424346 0.000000 24 C 3.613715 2.216859 1.368176 0.000000 25 C 4.865851 3.587737 2.539329 1.475110 0.000000 26 C 6.098678 4.721883 3.020970 2.506907 1.401373 27 C 7.284094 5.974136 4.404206 3.778099 2.421936 28 C 7.451060 6.306133 5.206361 4.267103 2.792105 29 C 6.490511 5.518947 4.953705 3.764907 2.422105 30 C 5.128889 4.132905 3.772937 2.485957 1.400872 31 C 8.831987 7.726762 6.619995 5.704978 4.229993 32 H 6.297685 7.325293 9.051494 9.463257 10.892251 33 H 5.009250 6.460689 8.795066 8.605028 9.779454 34 H 2.960154 3.056600 4.259382 4.669594 6.014596 35 H 4.875028 5.276317 6.689718 6.289436 6.997967 36 H 1.085450 2.132345 4.487575 3.913696 4.947862 37 H 4.932046 3.483376 1.080159 2.212602 2.944363 38 H 6.293423 4.840278 2.720778 2.734343 2.162555 39 H 8.228568 6.868549 5.065982 4.653888 3.406208 40 H 6.953227 6.157228 5.897002 4.635067 3.406598 41 H 4.473667 3.735646 4.040607 2.677234 2.147422 42 H 2.750620 4.143160 6.477406 6.200294 7.346466 43 H 3.086290 4.116260 6.093145 6.138253 7.415942 26 27 28 29 30 26 C 0.000000 27 C 1.385597 0.000000 28 C 2.407540 1.400287 0.000000 29 C 2.790710 2.428310 1.399098 0.000000 30 C 2.416321 2.791053 2.407701 1.386726 0.000000 31 C 3.721494 2.455490 1.437888 2.455451 3.722453 32 H 11.916067 13.235750 13.616058 12.741534 11.366184 33 H 11.057565 12.180811 12.166328 11.025790 9.776605 34 H 6.944922 8.222790 8.669576 7.956654 6.627596 35 H 8.125100 8.978735 8.846661 7.833754 6.843676 36 H 6.266288 7.331626 7.315838 6.231661 4.940930 37 H 2.910296 4.244064 5.280799 5.310657 4.313073 38 H 1.084533 2.133210 3.385840 3.875154 3.404266 39 H 2.148948 1.084080 2.156908 3.409033 3.875107 40 H 3.874946 3.409199 2.155678 1.084260 2.150238 41 H 3.394710 3.874390 3.393591 2.147345 1.083399 42 H 8.604906 9.721049 9.747101 8.664192 7.395934 43 H 8.505585 9.722986 9.978157 9.076094 7.761141 31 32 33 34 35 31 C 0.000000 32 H 15.028718 0.000000 33 H 13.457049 4.169110 0.000000 34 H 10.065705 5.527082 6.136110 0.000000 35 H 9.971437 7.870286 7.036373 4.186421 0.000000 36 H 8.635234 6.863776 4.863522 3.971139 5.122294 37 H 6.622734 9.746357 9.772592 4.952116 7.484004 38 H 4.586596 11.770852 11.267464 6.838781 8.501425 39 H 2.674082 14.049885 13.158816 9.006794 9.900214 40 H 2.674068 13.215715 11.210707 8.572090 7.992503 41 H 4.599930 10.737183 8.896051 6.227067 6.152745 42 H 11.055904 5.194249 2.568683 4.799216 6.244539 43 H 11.340543 4.811201 3.511464 4.757096 7.298334 36 37 38 39 40 36 H 0.000000 37 H 5.560663 0.000000 38 H 6.614515 2.248225 0.000000 39 H 8.330158 4.695821 2.460049 0.000000 40 H 6.555027 6.332824 4.959360 4.302026 0.000000 41 H 4.139944 4.787378 4.296493 4.958457 2.482553 42 H 2.485328 7.484173 8.831463 10.687187 8.933484 43 H 3.239909 6.971300 8.530744 10.589308 9.518887 41 42 43 41 H 0.000000 42 H 6.582327 0.000000 43 H 7.138625 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): 0.3277237 0.0637843 0.0618693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3324836322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000949 -0.000033 -0.000089 Rot= 1.000000 -0.000002 0.000010 -0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3144 2962. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3146 486. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364604 A.U. after 8 cycles NFock= 8 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 -0.000027018 -0.000036611 -0.000014918 2 9 -0.000133245 -0.000090533 -0.000016857 3 9 -0.000100416 -0.000027949 0.000066244 4 8 -0.000002834 0.000025601 -0.000084261 5 1 0.000009614 0.000010143 0.000122663 6 7 0.000035062 0.000080326 -0.000279029 7 7 0.000000621 0.000039448 0.000083602 8 7 0.000046536 -0.000102601 -0.000200130 9 7 -0.000032253 0.000021019 0.000065746 10 7 0.000012113 0.000026318 0.000013823 11 6 0.000053113 0.000041481 0.000165770 12 6 -0.000111679 -0.000075002 0.000189120 13 6 -0.000133229 0.000025891 0.000024260 14 6 0.000188700 -0.000070708 -0.000062064 15 6 -0.000119124 0.000072438 0.000151185 16 6 -0.000039383 0.000023499 -0.000016633 17 6 0.000215612 0.000107875 0.000019802 18 6 -0.000090219 -0.000034915 -0.000005398 19 6 0.000015880 0.000042783 -0.000047246 20 6 0.000136243 0.000000615 -0.000040486 21 6 -0.000074791 -0.000043705 -0.000041150 22 6 0.000004347 -0.000064650 0.000006857 23 6 0.000038948 0.000051027 -0.000007786 24 6 0.000020718 0.000026471 -0.000021962 25 6 0.000017668 0.000087199 0.000010761 26 6 0.000025778 -0.000012959 -0.000087727 27 6 -0.000021060 0.000082189 0.000112384 28 6 0.000033478 -0.000059544 -0.000098666 29 6 -0.000028560 0.000065936 0.000115932 30 6 -0.000008067 -0.000173487 -0.000079912 31 6 -0.000039775 -0.000034190 0.000040838 32 1 0.000005963 0.000019141 -0.000002419 33 1 0.000010311 -0.000006391 -0.000001895 34 1 -0.000005196 0.000002684 -0.000010287 35 1 0.000038180 0.000008191 0.000014268 36 1 0.000010032 0.000019388 -0.000027265 37 1 0.000012949 -0.000015024 -0.000033982 38 1 -0.000002579 0.000007245 0.000009814 39 1 0.000006875 -0.000000331 -0.000015245 40 1 0.000000662 -0.000025043 -0.000009891 41 1 0.000004751 0.000014191 -0.000003001 42 1 0.000009384 -0.000010009 -0.000004559 43 1 0.000015893 -0.000017447 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279029 RMS 0.000070648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184236 RMS 0.000035698 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= -1.12D-06 DEPred=-9.48D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.5215D-01 3.4697D-02 Trust test= 1.18D+00 RLast= 1.16D-02 DXMaxT set to 3.28D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00556 0.01048 0.01100 0.01130 Eigenvalues --- 0.01443 0.01492 0.01666 0.01696 0.01706 Eigenvalues --- 0.01786 0.01796 0.01831 0.01925 0.02037 Eigenvalues --- 0.02091 0.02102 0.02113 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02329 0.02375 0.02387 0.02451 0.02516 Eigenvalues --- 0.02521 0.02553 0.02688 0.02914 0.03139 Eigenvalues --- 0.03496 0.04708 0.05724 0.05763 0.06756 Eigenvalues --- 0.08126 0.09173 0.09288 0.11287 0.12752 Eigenvalues --- 0.14036 0.15719 0.15810 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16026 0.16141 Eigenvalues --- 0.16405 0.17777 0.17988 0.20347 0.20957 Eigenvalues --- 0.22000 0.22667 0.22944 0.23209 0.23321 Eigenvalues --- 0.23844 0.24044 0.24338 0.24545 0.24672 Eigenvalues --- 0.24997 0.25041 0.25262 0.25923 0.26552 Eigenvalues --- 0.29689 0.30073 0.30557 0.31517 0.33137 Eigenvalues --- 0.33365 0.33861 0.34188 0.34651 0.35006 Eigenvalues --- 0.35062 0.35207 0.35225 0.35334 0.35364 Eigenvalues --- 0.35436 0.35441 0.35491 0.35637 0.35754 Eigenvalues --- 0.35939 0.35962 0.36309 0.40272 0.41903 Eigenvalues --- 0.42491 0.43040 0.43217 0.45734 0.46394 Eigenvalues --- 0.46819 0.47697 0.48154 0.48951 0.49469 Eigenvalues --- 0.50770 0.51330 0.51863 0.53294 0.54455 Eigenvalues --- 0.54945 0.56930 0.58298 0.59669 0.62263 Eigenvalues --- 0.64488 0.67163 1.29873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.51449337D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42994 -0.13736 -0.00908 -0.34627 -0.07299 RFO-DIIS coefs: 0.07502 0.04092 0.06332 -0.01813 -0.02538 Iteration 1 RMS(Cart)= 0.00148314 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00001 0.00033 -0.00016 0.00017 3.29544 R2 3.23925 -0.00002 -0.00010 0.00001 -0.00009 3.23916 R3 2.53520 0.00016 -0.00019 0.00026 0.00007 2.53526 R4 2.55001 -0.00012 0.00012 -0.00018 -0.00005 2.54995 R5 1.84832 -0.00012 -0.00039 0.00003 -0.00036 1.84796 R6 2.60664 -0.00004 0.00029 -0.00018 0.00011 2.60674 R7 2.56091 0.00003 0.00024 -0.00003 0.00021 2.56112 R8 2.49835 0.00009 0.00000 0.00015 0.00015 2.49850 R9 2.55209 -0.00015 0.00006 -0.00015 -0.00009 2.55199 R10 2.49603 0.00001 -0.00012 0.00004 -0.00008 2.49595 R11 2.53428 -0.00008 0.00006 -0.00017 -0.00011 2.53417 R12 2.74942 0.00004 0.00008 -0.00001 0.00006 2.74949 R13 2.45751 0.00004 -0.00001 0.00003 0.00002 2.45753 R14 2.60382 -0.00007 0.00026 -0.00020 0.00006 2.60389 R15 2.18834 0.00002 0.00009 -0.00004 0.00005 2.18839 R16 2.04158 -0.00001 -0.00007 0.00004 -0.00003 2.04155 R17 2.04162 -0.00000 -0.00008 0.00005 -0.00003 2.04159 R18 2.86595 -0.00006 0.00028 -0.00027 0.00001 2.86597 R19 2.05434 -0.00001 -0.00008 0.00001 -0.00007 2.05427 R20 2.06601 0.00002 -0.00022 0.00016 -0.00006 2.06595 R21 2.94721 0.00008 0.00011 0.00040 0.00051 2.94772 R22 2.77786 0.00001 -0.00016 0.00006 -0.00010 2.77776 R23 2.80051 -0.00002 -0.00028 0.00001 -0.00027 2.80024 R24 2.78162 0.00000 -0.00002 0.00006 0.00004 2.78166 R25 2.98130 -0.00003 -0.00040 -0.00004 -0.00044 2.98086 R26 2.54463 -0.00004 0.00013 -0.00010 0.00003 2.54466 R27 2.04655 -0.00000 -0.00002 0.00002 0.00000 2.04655 R28 2.74663 -0.00002 0.00004 -0.00013 -0.00009 2.74654 R29 2.54299 0.00004 0.00016 0.00001 0.00017 2.54316 R30 2.05713 -0.00002 -0.00000 -0.00003 -0.00003 2.05710 R31 2.51804 0.00003 -0.00009 0.00009 0.00001 2.51805 R32 2.79256 -0.00000 0.00013 -0.00007 0.00006 2.79262 R33 2.05120 0.00001 -0.00008 0.00007 -0.00001 2.05120 R34 2.58548 0.00001 0.00002 -0.00002 0.00000 2.58548 R35 2.04120 -0.00001 -0.00006 0.00002 -0.00004 2.04116 R36 2.78755 0.00001 0.00003 -0.00001 0.00002 2.78758 R37 2.64821 -0.00001 0.00015 -0.00011 0.00004 2.64825 R38 2.64726 -0.00010 0.00029 -0.00030 -0.00002 2.64725 R39 2.61840 0.00008 -0.00007 0.00015 0.00009 2.61849 R40 2.04947 -0.00001 -0.00012 0.00005 -0.00007 2.04940 R41 2.64616 -0.00007 0.00015 -0.00018 -0.00003 2.64613 R42 2.04861 -0.00001 -0.00005 -0.00000 -0.00005 2.04856 R43 2.64391 -0.00003 0.00012 -0.00011 0.00002 2.64393 R44 2.71722 0.00005 -0.00027 0.00024 -0.00004 2.71718 R45 2.62053 0.00010 -0.00018 0.00022 0.00005 2.62058 R46 2.04896 -0.00002 -0.00003 -0.00003 -0.00006 2.04890 R47 2.04733 0.00001 -0.00010 0.00008 -0.00002 2.04731 A1 1.55380 -0.00005 0.00010 -0.00016 -0.00006 1.55374 A2 1.86972 0.00002 -0.00003 0.00014 0.00011 1.86982 A3 1.79524 -0.00018 -0.00013 -0.00016 -0.00029 1.79495 A4 1.79522 -0.00006 -0.00005 -0.00004 -0.00009 1.79513 A5 1.91196 0.00005 0.00003 0.00005 0.00008 1.91204 A6 2.09774 0.00003 -0.00036 0.00022 -0.00015 2.09759 A7 2.27348 -0.00008 0.00033 -0.00027 0.00006 2.27354 A8 1.94942 -0.00002 -0.00006 -0.00000 -0.00006 1.94936 A9 1.99825 0.00012 0.00011 0.00008 0.00019 1.99843 A10 2.15991 -0.00007 0.00008 -0.00017 -0.00009 2.15982 A11 2.12503 -0.00005 -0.00019 0.00009 -0.00010 2.12493 A12 1.92409 0.00007 0.00004 0.00007 0.00011 1.92420 A13 2.21707 -0.00004 0.00022 -0.00014 0.00008 2.21715 A14 2.14201 -0.00003 -0.00026 0.00007 -0.00019 2.14182 A15 1.92408 0.00008 -0.00005 0.00015 0.00010 1.92418 A16 1.88792 -0.00004 0.00029 -0.00015 0.00014 1.88806 A17 1.90448 -0.00002 0.00003 -0.00013 -0.00010 1.90438 A18 1.96266 -0.00002 0.00034 -0.00016 0.00018 1.96285 A19 1.87359 -0.00001 -0.00058 0.00030 -0.00027 1.87331 A20 1.91057 0.00001 -0.00004 -0.00001 -0.00006 1.91051 A21 1.97974 0.00000 -0.00024 0.00008 -0.00016 1.97958 A22 2.00627 0.00002 -0.00013 0.00006 -0.00007 2.00621 A23 2.00208 -0.00001 -0.00014 -0.00003 -0.00017 2.00191 A24 2.11694 -0.00001 0.00032 -0.00004 0.00028 2.11722 A25 2.10751 0.00002 0.00042 -0.00005 0.00037 2.10788 A26 2.03322 0.00004 -0.00024 -0.00010 -0.00034 2.03288 A27 2.14844 -0.00004 -0.00054 -0.00003 -0.00056 2.14788 A28 1.94688 -0.00001 0.00012 0.00001 0.00013 1.94701 A29 2.07554 0.00002 0.00034 0.00017 0.00051 2.07605 A30 2.10598 0.00000 0.00024 -0.00003 0.00021 2.10619 A31 2.10002 0.00000 0.00041 -0.00015 0.00026 2.10028 A32 2.08524 0.00001 -0.00025 0.00015 -0.00010 2.08515 A33 2.09782 -0.00001 -0.00016 0.00000 -0.00016 2.09766 A34 2.11036 -0.00008 0.00013 -0.00029 -0.00016 2.11020 A35 2.07399 0.00004 0.00023 0.00003 0.00026 2.07425 A36 2.08146 0.00004 -0.00043 0.00025 -0.00017 2.08129 A37 2.01656 -0.00002 -0.00001 0.00008 0.00007 2.01662 A38 2.06532 0.00004 -0.00011 0.00014 0.00003 2.06535 A39 2.18176 -0.00002 0.00010 -0.00025 -0.00015 2.18161 A40 2.15484 -0.00003 0.00003 -0.00017 -0.00014 2.15470 A41 2.06132 -0.00003 -0.00040 0.00010 -0.00030 2.06102 A42 2.12957 0.00001 0.00019 -0.00016 0.00003 2.12960 A43 2.08349 0.00002 0.00027 0.00008 0.00035 2.08384 A44 2.18376 0.00002 0.00002 0.00004 0.00006 2.18383 A45 2.03268 -0.00005 -0.00035 0.00003 -0.00032 2.03237 A46 2.12871 0.00001 -0.00010 0.00015 0.00005 2.12876 A47 1.93590 -0.00004 0.00014 -0.00031 -0.00018 1.93573 A48 1.94911 0.00002 0.00015 -0.00003 0.00011 1.94923 A49 1.99279 0.00004 -0.00009 0.00013 0.00004 1.99283 A50 2.19249 0.00000 -0.00018 0.00008 -0.00010 2.19239 A51 2.09783 -0.00004 0.00026 -0.00020 0.00006 2.09790 A52 1.93183 0.00005 -0.00006 0.00015 0.00010 1.93193 A53 2.10123 -0.00006 0.00019 -0.00029 -0.00010 2.10113 A54 2.25012 0.00001 -0.00013 0.00014 0.00000 2.25012 A55 1.99687 -0.00002 0.00011 -0.00012 -0.00001 1.99686 A56 2.07864 -0.00001 0.00005 -0.00005 0.00001 2.07865 A57 2.20765 0.00003 -0.00016 0.00016 0.00000 2.20765 A58 2.11621 0.00002 -0.00019 0.00016 -0.00003 2.11618 A59 2.08746 -0.00000 0.00007 -0.00005 0.00003 2.08749 A60 2.07951 -0.00002 0.00011 -0.00011 0.00000 2.07951 A61 2.10642 0.00001 -0.00007 0.00006 -0.00001 2.10641 A62 2.10077 0.00000 0.00014 -0.00005 0.00010 2.10087 A63 2.07596 -0.00002 -0.00007 -0.00002 -0.00009 2.07587 A64 2.08707 -0.00001 -0.00014 0.00007 -0.00008 2.08699 A65 2.10240 -0.00000 -0.00008 0.00001 -0.00007 2.10233 A66 2.09371 0.00001 0.00022 -0.00008 0.00014 2.09385 A67 2.10008 0.00000 0.00030 -0.00015 0.00015 2.10023 A68 2.09086 -0.00001 -0.00017 0.00010 -0.00007 2.09079 A69 2.09224 0.00000 -0.00013 0.00005 -0.00008 2.09216 A70 2.08738 -0.00001 -0.00019 0.00006 -0.00013 2.08725 A71 2.09320 0.00001 0.00020 -0.00006 0.00014 2.09334 A72 2.10260 -0.00000 -0.00000 -0.00001 -0.00001 2.10259 A73 2.10588 0.00002 0.00000 0.00007 0.00007 2.10595 A74 2.07831 -0.00000 0.00012 -0.00006 0.00006 2.07837 A75 2.09899 -0.00002 -0.00012 -0.00001 -0.00013 2.09886 A76 3.14098 0.00006 0.00029 0.00012 0.00042 3.14140 A77 3.14134 0.00001 -0.00014 0.00070 0.00057 3.14191 D1 0.00880 -0.00001 0.00011 -0.00024 -0.00013 0.00867 D2 3.13724 -0.00000 -0.00018 0.00013 -0.00005 3.13719 D3 -0.00996 0.00001 -0.00008 0.00023 0.00015 -0.00981 D4 3.12743 0.00000 0.00001 0.00011 0.00012 3.12755 D5 -0.90115 0.00002 0.00013 0.00028 0.00041 -0.90074 D6 1.64158 0.00004 0.00019 0.00041 0.00060 1.64218 D7 2.86218 0.00000 -0.00008 0.00029 0.00021 2.86239 D8 -0.00681 0.00001 0.00000 0.00017 0.00017 -0.00664 D9 3.13465 -0.00000 -0.00010 0.00000 -0.00009 3.13455 D10 0.00535 -0.00001 -0.00004 -0.00001 -0.00005 0.00530 D11 -3.13091 -0.00001 -0.00073 0.00031 -0.00043 -3.13134 D12 -0.00166 0.00001 -0.00005 0.00022 0.00017 -0.00149 D13 3.13537 -0.00000 0.00075 -0.00056 0.00019 3.13556 D14 0.00534 -0.00001 0.00003 -0.00024 -0.00021 0.00513 D15 -3.13611 0.00000 0.00013 -0.00008 0.00005 -3.13607 D16 -0.00249 -0.00000 0.00006 -0.00014 -0.00008 -0.00257 D17 3.13404 0.00000 0.00072 -0.00044 0.00028 3.13432 D18 -3.13891 0.00001 -0.00085 0.00075 -0.00010 -3.13901 D19 -0.00238 0.00001 -0.00018 0.00044 0.00026 -0.00212 D20 -0.82364 -0.00001 -0.00151 0.00009 -0.00142 -0.82506 D21 -2.97614 -0.00001 -0.00209 0.00029 -0.00180 -2.97794 D22 1.22988 0.00001 -0.00222 0.00046 -0.00175 1.22812 D23 2.31232 -0.00003 -0.00052 -0.00088 -0.00139 2.31092 D24 0.15982 -0.00003 -0.00110 -0.00068 -0.00178 0.15805 D25 -1.91735 -0.00000 -0.00123 -0.00050 -0.00173 -1.91908 D26 -0.00499 0.00000 -0.00010 0.00017 0.00007 -0.00492 D27 -3.13421 0.00000 0.00018 -0.00018 -0.00001 -3.13422 D28 -0.00303 0.00000 0.00004 0.00002 0.00006 -0.00297 D29 -3.13765 0.00000 0.00001 0.00000 0.00001 -3.13764 D30 1.20680 0.00002 0.00059 0.00015 0.00074 1.20754 D31 -1.29367 -0.00001 0.00072 -0.00004 0.00068 -1.29299 D32 -2.59804 0.00003 0.00058 0.00015 0.00073 -2.59731 D33 -2.96807 0.00002 0.00115 -0.00004 0.00111 -2.96696 D34 0.81464 -0.00001 0.00128 -0.00023 0.00105 0.81569 D35 -0.48973 0.00002 0.00114 -0.00004 0.00110 -0.48863 D36 -0.86570 0.00001 0.00093 0.00005 0.00097 -0.86473 D37 2.91701 -0.00002 0.00106 -0.00014 0.00091 2.91792 D38 1.61264 0.00001 0.00091 0.00005 0.00096 1.61360 D39 -0.03803 -0.00003 -0.00072 -0.00036 -0.00107 -0.03910 D40 -2.56114 -0.00001 0.00041 -0.00014 0.00027 -2.56087 D41 2.45347 -0.00001 -0.00088 -0.00016 -0.00104 2.45242 D42 -0.06964 0.00001 0.00024 0.00006 0.00030 -0.06934 D43 0.07297 0.00001 0.00010 0.00021 0.00031 0.07328 D44 2.66845 -0.00000 -0.00025 0.00029 0.00004 2.66849 D45 -2.39751 -0.00000 0.00014 0.00018 0.00032 -2.39719 D46 0.19797 -0.00001 -0.00021 0.00025 0.00004 0.19801 D47 -2.87699 0.00002 0.00245 0.00022 0.00267 -2.87432 D48 0.28028 0.00002 0.00223 0.00000 0.00223 0.28251 D49 -0.28485 -0.00001 0.00123 0.00002 0.00125 -0.28360 D50 2.87242 -0.00001 0.00102 -0.00020 0.00082 2.87323 D51 2.29177 0.00001 0.00244 0.00026 0.00270 2.29447 D52 -0.83415 0.00000 0.00223 0.00004 0.00227 -0.83188 D53 0.07189 -0.00001 -0.00356 -0.00026 -0.00381 0.06808 D54 3.07419 -0.00001 -0.00307 -0.00010 -0.00317 3.07102 D55 -2.47785 -0.00000 -0.00238 -0.00001 -0.00240 -2.48024 D56 0.52445 -0.00000 -0.00189 0.00014 -0.00175 0.52269 D57 1.23991 -0.00003 -0.00365 -0.00033 -0.00398 1.23592 D58 -2.04098 -0.00003 -0.00316 -0.00018 -0.00334 -2.04433 D59 -0.20344 -0.00000 -0.00062 -0.00032 -0.00094 -0.20438 D60 -2.55615 0.00001 -0.00092 -0.00003 -0.00096 -2.55711 D61 2.32074 0.00001 0.00067 -0.00004 0.00063 2.32137 D62 -0.03197 0.00002 0.00037 0.00025 0.00062 -0.03136 D63 3.13440 0.00001 -0.00043 0.00016 -0.00028 3.13412 D64 -0.20871 0.00000 -0.00077 0.00011 -0.00066 -0.20937 D65 -0.02298 0.00001 -0.00022 0.00038 0.00016 -0.02282 D66 2.91709 0.00001 -0.00055 0.00033 -0.00022 2.91687 D67 -2.83221 -0.00001 0.00050 -0.00044 0.00006 -2.83215 D68 0.50984 0.00000 0.00060 -0.00027 0.00033 0.51017 D69 0.50667 0.00000 0.00085 -0.00036 0.00049 0.50716 D70 -2.43446 0.00002 0.00094 -0.00019 0.00075 -2.43371 D71 -0.27024 -0.00000 -0.00168 0.00058 -0.00110 -0.27134 D72 2.65571 -0.00001 -0.00181 0.00045 -0.00136 2.65435 D73 2.74181 0.00001 0.00267 -0.00025 0.00242 2.74422 D74 -0.25483 0.00001 0.00221 -0.00043 0.00177 -0.25306 D75 -0.11694 -0.00003 0.00051 -0.00024 0.00027 -0.11668 D76 3.01077 -0.00003 0.00020 0.00015 0.00035 3.01112 D77 1.20112 0.00003 0.00068 0.00007 0.00075 1.20187 D78 -1.95435 0.00003 0.00037 0.00046 0.00083 -1.95352 D79 -2.73456 -0.00000 0.00098 -0.00033 0.00065 -2.73392 D80 0.39315 0.00000 0.00067 0.00006 0.00073 0.39388 D81 0.00959 -0.00001 0.00004 -0.00020 -0.00015 0.00944 D82 -3.13958 -0.00001 0.00007 -0.00018 -0.00010 -3.13968 D83 -3.12734 -0.00000 -0.00006 -0.00006 -0.00012 -3.12746 D84 0.00668 -0.00000 -0.00003 -0.00004 -0.00007 0.00661 D85 -3.01989 -0.00001 -0.00065 -0.00027 -0.00092 -3.02080 D86 0.12264 -0.00001 -0.00071 -0.00024 -0.00095 0.12169 D87 0.12960 -0.00001 -0.00068 -0.00029 -0.00097 0.12863 D88 -3.01106 -0.00001 -0.00074 -0.00026 -0.00100 -3.01206 D89 -3.13354 -0.00000 -0.00005 -0.00001 -0.00006 -3.13359 D90 0.01662 -0.00000 -0.00017 0.00004 -0.00013 0.01649 D91 0.00713 -0.00000 0.00002 -0.00004 -0.00002 0.00710 D92 -3.12590 -0.00000 -0.00010 0.00001 -0.00009 -3.12600 D93 3.13508 0.00000 0.00006 -0.00001 0.00006 3.13513 D94 -0.00518 0.00000 0.00005 0.00001 0.00007 -0.00511 D95 -0.00560 0.00000 -0.00000 0.00002 0.00002 -0.00558 D96 3.13733 0.00000 -0.00001 0.00004 0.00003 3.13736 D97 -0.00367 -0.00000 -0.00001 0.00002 0.00001 -0.00366 D98 -3.14104 -0.00000 -0.00005 0.00002 -0.00003 -3.14107 D99 3.12948 -0.00000 0.00010 -0.00002 0.00008 3.12956 D100 -0.00789 -0.00000 0.00007 -0.00002 0.00004 -0.00785 D101 -0.00138 0.00000 -0.00000 0.00001 0.00001 -0.00137 D102 -3.14066 -0.00000 0.00003 -0.00005 -0.00002 -3.14067 D103 3.13601 0.00000 0.00003 0.00001 0.00004 3.13605 D104 -0.00326 -0.00000 0.00007 -0.00005 0.00002 -0.00324 D105 0.00288 -0.00000 0.00002 -0.00002 -0.00001 0.00288 D106 -3.14007 0.00000 0.00002 -0.00001 0.00001 -3.14006 D107 -3.14103 0.00000 -0.00002 0.00003 0.00002 -3.14101 D108 -0.00080 0.00000 -0.00002 0.00005 0.00003 -0.00076 D109 0.00065 0.00000 -0.00001 0.00001 -0.00001 0.00065 D110 3.14090 -0.00000 -0.00000 -0.00002 -0.00002 3.14088 D111 -3.13957 -0.00000 -0.00001 -0.00001 -0.00002 -3.13959 D112 0.00067 -0.00000 -0.00000 -0.00003 -0.00003 0.00064 Item Value Threshold Converged? Maximum Force 0.000184 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.009868 0.000006 NO RMS Displacement 0.001483 0.000004 NO Predicted change in Energy=-7.002641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628625 5.307433 7.289714 2 9 0 -1.111513 7.940716 3.841129 3 9 0 3.895139 9.616982 3.878829 4 8 0 3.107370 5.624412 4.901805 5 1 0 3.248453 5.388267 3.963396 6 7 0 5.268518 7.446855 0.953173 7 7 0 4.346461 6.050451 2.458475 8 7 0 4.952727 7.082293 3.084153 9 7 0 2.051904 7.542982 8.478556 10 7 0 -0.386119 9.406445 15.450579 11 6 0 4.559327 6.314834 1.182032 12 6 0 5.494151 7.903985 2.173090 13 6 0 4.937929 7.167692 4.536535 14 6 0 3.536104 6.925667 5.062273 15 6 0 2.420828 8.007532 4.924786 16 6 0 1.062701 7.517572 4.591267 17 6 0 0.119192 8.373275 4.154432 18 6 0 0.353788 9.803683 4.260653 19 6 0 1.642962 10.185970 4.205703 20 6 0 2.665510 9.346450 4.364258 21 6 0 3.072406 7.577529 6.295459 22 6 0 2.288954 6.919834 7.361996 23 6 0 0.993280 5.528572 8.866271 24 6 0 1.317499 6.767103 9.348795 25 6 0 0.951243 7.318421 10.667085 26 6 0 0.331762 6.523501 11.640869 27 6 0 -0.015851 7.055850 12.872038 28 6 0 0.259444 8.401202 13.145905 29 6 0 0.882908 9.204677 12.185061 30 6 0 1.224708 8.661684 10.955668 31 6 0 -0.098231 8.958155 14.422361 32 1 0 4.189821 5.669354 0.398479 33 1 0 6.026972 8.804426 2.442335 34 1 0 0.829914 6.467171 4.715082 35 1 0 -0.474327 10.441987 4.563606 36 1 0 3.702001 8.368728 6.690184 37 1 0 0.420980 4.744305 9.339660 38 1 0 0.123985 5.477479 11.443896 39 1 0 -0.494482 6.437354 13.622735 40 1 0 1.094353 10.245216 12.404434 41 1 0 1.707234 9.274212 10.203531 42 1 0 5.326552 8.141686 4.822955 43 1 0 5.579821 6.384060 4.947755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.131790 0.000000 3 F 5.945034 5.279948 0.000000 4 O 2.826531 4.928414 4.196149 0.000000 5 H 3.700645 5.053636 4.278712 0.977896 0.000000 6 N 7.614309 7.020611 3.892953 4.856290 4.168919 7 N 5.592815 5.939218 3.865390 2.772492 1.977093 8 N 5.646816 6.171297 2.859134 2.972308 2.558777 9 N 2.567136 5.627710 5.371823 4.193813 5.144045 10 N 9.352048 11.724072 12.340133 11.738180 12.700836 11 C 6.848916 6.470913 4.314863 4.052353 3.211371 12 C 6.918397 6.813112 2.898403 4.282413 3.818009 13 C 4.689568 6.138151 2.742081 2.421999 2.519756 14 C 3.349425 4.911400 2.961861 1.379429 1.911510 15 C 3.675732 3.695430 2.420320 2.480147 2.910289 16 C 3.533638 2.338581 3.596915 2.803776 3.115393 17 C 4.637647 1.341603 3.985040 4.128441 4.328862 18 C 5.569262 2.407022 3.566766 5.045750 5.288038 19 C 5.771608 3.572284 2.345826 4.841163 5.065004 20 C 5.093827 4.063945 1.349377 3.786523 4.020910 21 C 2.868167 4.864239 3.267470 2.399617 3.203495 22 C 1.743873 5.000188 4.689018 2.898355 3.849262 23 C 1.714087 5.958241 7.071807 4.493947 5.398488 24 C 2.543079 6.132850 6.684801 4.927992 5.884921 25 C 3.988678 7.157925 7.747925 6.384122 7.344530 26 C 4.700343 8.057759 9.083862 7.343525 8.290926 27 C 6.076480 9.140064 10.135732 8.679179 9.633298 28 C 6.763212 9.416497 10.028714 9.153493 10.115850 29 C 6.301510 8.671592 8.845170 8.415008 9.367848 30 C 4.985315 7.522924 7.624005 7.029844 7.981396 31 C 8.196612 10.678220 11.293677 10.584457 11.547050 32 H 7.360695 6.716775 5.271000 4.631809 3.697812 33 H 7.421018 7.325339 2.696011 4.968456 4.658748 34 H 2.934563 2.589260 4.473950 2.435552 2.752888 35 H 6.182047 2.680361 4.499087 6.012649 6.305507 36 H 3.745644 5.609832 3.082070 3.329137 4.065000 37 H 2.444953 6.542126 8.101446 5.261734 6.108478 38 H 4.421548 8.086782 9.412084 7.191741 8.107290 39 H 6.774324 9.915677 11.150001 9.470420 10.412156 40 H 7.129341 9.138202 8.995833 9.038446 9.974027 41 H 4.922585 7.085457 6.701215 6.587088 7.511006 42 H 5.271864 6.515600 2.262037 3.356732 3.555088 43 H 4.717610 6.958573 3.799018 2.586926 2.719530 6 7 8 9 10 6 N 0.000000 7 N 2.250793 0.000000 8 N 2.184881 1.350455 0.000000 9 N 8.184573 6.613170 6.142198 0.000000 10 N 15.684058 14.228660 13.668703 7.617450 0.000000 11 C 1.355286 1.320801 2.088497 7.812476 15.414504 12 C 1.322148 2.198687 1.341027 7.192933 14.598858 13 C 3.609391 2.432364 1.454966 4.899950 12.348030 14 C 4.489722 2.863992 2.438096 3.775568 11.377828 15 C 4.919086 3.690653 3.264124 3.602942 10.983088 16 C 5.561441 4.181426 4.194420 4.011257 11.117174 17 C 6.133667 5.112884 5.116170 4.808618 11.354546 18 C 6.375629 5.768539 5.471778 5.077900 11.221394 19 C 5.588055 5.240633 4.673888 5.040822 11.453037 20 C 4.692506 4.161876 3.463587 4.533922 11.498806 21 C 5.777543 4.321763 3.754112 2.410089 9.956030 22 C 7.087212 5.388291 5.042025 1.300467 8.874932 23 C 9.196444 7.250933 7.178033 2.308432 7.764905 24 C 9.303714 7.560735 7.249826 1.377917 6.862958 25 C 10.630873 8.973101 8.577208 2.459989 5.387967 26 C 11.808938 10.032844 9.740789 3.741451 4.831211 27 C 13.043650 11.335030 10.976802 4.880123 3.508741 28 C 13.216063 11.681220 11.180576 5.072830 2.595917 29 C 12.185189 10.795917 10.192864 4.226815 3.509237 30 C 10.857169 9.421580 8.851743 2.841097 4.832561 31 C 14.577554 13.089867 12.553327 6.477239 1.158048 32 H 2.151926 2.100798 3.129100 8.565560 16.170058 33 H 2.153104 3.226261 2.128773 7.336782 14.515666 34 H 5.900250 4.199051 4.476147 4.100532 11.196828 35 H 7.415275 6.852529 6.552040 5.487522 10.936466 36 H 6.018066 4.867966 4.027740 2.569621 9.722865 37 H 10.056618 8.029080 8.070581 3.351717 7.728537 38 H 11.849048 9.944616 9.786597 4.095902 5.634757 39 H 13.955253 12.174775 11.880646 5.845432 3.488303 40 H 12.505433 11.273613 10.571602 4.861222 3.489174 41 H 10.079242 8.794547 8.125471 2.468095 5.650762 42 H 3.932095 3.305240 2.070143 4.944207 12.131801 43 H 4.145254 2.798033 2.086574 5.124047 12.451367 11 12 13 14 15 11 C 0.000000 12 C 2.093202 0.000000 13 C 3.481867 2.537200 0.000000 14 C 4.059110 3.624698 1.516605 0.000000 15 C 4.631049 4.126484 2.681765 1.559864 0.000000 16 C 5.029499 5.063067 3.891375 2.586488 1.481825 17 C 5.726006 5.747707 4.981933 3.820345 2.454535 18 C 6.271885 5.864308 5.295178 4.364941 2.817780 19 C 5.712571 4.916364 4.480654 3.866171 2.422344 20 C 4.785792 3.857866 3.152864 2.665586 1.471992 21 C 5.472885 4.792218 2.596527 1.469928 1.577404 22 C 6.611549 6.177911 3.880944 2.616131 2.672166 23 C 8.507786 8.408276 6.082235 4.784164 4.870158 24 C 8.798297 8.380195 6.035382 4.829246 4.725237 25 C 10.197632 9.650330 7.314372 6.184633 5.967291 26 C 11.282869 10.871746 8.491368 7.328538 7.188347 27 C 12.575278 12.064284 9.697065 8.580546 8.366716 28 C 12.883175 12.167664 9.875780 8.846401 8.509604 29 C 11.955497 11.099321 8.893394 7.935203 7.517311 30 C 10.590154 9.794689 7.564740 6.564176 6.183055 31 C 14.282378 13.506690 11.238249 10.244542 9.871843 32 H 1.080340 3.137531 4.464100 4.874079 5.392946 33 H 3.152843 1.080364 2.872383 4.074094 4.449930 34 H 5.139472 5.502841 4.171138 2.766626 2.224341 35 H 7.335265 6.912217 6.325681 5.356932 3.799860 36 H 5.940810 4.881795 2.758298 2.181751 2.210995 37 H 9.281130 9.331686 7.024645 5.723493 5.842872 38 H 11.210677 10.985193 8.587346 7.380034 7.360398 39 H 13.428593 13.004196 10.611481 9.474470 9.306923 40 H 12.385324 11.380684 9.281598 8.419553 7.919084 41 H 9.913617 8.983666 6.854901 5.940788 5.475295 42 H 4.145159 2.665779 1.087073 2.177540 2.910601 43 H 3.902162 3.164850 1.093255 2.117364 3.551820 16 17 18 19 20 16 C 0.000000 17 C 1.346575 0.000000 18 C 2.416230 1.453404 0.000000 19 C 2.757845 2.368621 1.345783 0.000000 20 C 2.442401 2.734014 2.358783 1.332494 0.000000 21 C 2.635675 3.733455 4.060430 3.635156 2.650318 22 C 3.088353 4.136282 4.656156 4.587716 3.875138 23 C 4.715569 5.572952 6.316426 6.620751 6.135199 24 C 4.823090 5.567508 6.003228 6.184333 5.771982 25 C 6.080103 6.649788 6.897525 7.102871 6.839389 26 C 7.156769 7.714505 8.076365 8.391342 8.146440 27 C 8.363470 8.817625 9.046722 9.362408 9.209716 28 C 8.637584 8.992610 8.995752 9.220994 9.154232 29 C 7.781026 8.109593 7.964610 8.075319 8.022639 30 C 6.468450 6.896532 6.847327 6.932562 6.781704 31 C 10.003672 10.286872 10.206838 10.436446 10.438126 32 H 5.547455 6.163473 6.835512 6.432827 5.618893 33 H 5.560386 6.165958 6.040681 4.923178 3.909860 34 H 1.082988 2.110140 3.400811 3.840571 3.432599 35 H 3.303849 2.190720 1.088570 2.162533 3.331443 36 H 3.477905 4.389371 4.378613 3.703331 2.727670 37 H 5.536248 6.336173 7.169248 7.580400 7.139486 38 H 7.211220 7.843593 8.388553 8.767475 8.458697 39 H 9.228169 9.683654 9.985005 10.358634 10.206262 40 H 8.275664 8.515728 8.189294 8.217279 8.241404 41 H 5.915971 6.318636 6.118002 6.067074 5.917823 42 H 4.315509 5.255203 5.273215 4.257808 2.956857 43 H 4.670793 5.865561 6.283101 5.523044 4.196359 21 22 23 24 25 21 C 0.000000 22 C 1.477789 0.000000 23 C 3.889738 2.424299 0.000000 24 C 3.613772 2.216850 1.368177 0.000000 25 C 4.865962 3.587751 2.539343 1.475121 0.000000 26 C 6.098813 4.721911 3.020909 2.506915 1.401395 27 C 7.284290 5.974211 4.404214 3.778153 2.421989 28 C 7.451161 6.306106 5.206322 4.267060 2.792051 29 C 6.490680 5.519007 4.953818 3.764976 2.422166 30 C 5.129028 4.132934 3.773001 2.485978 1.400864 31 C 8.832078 7.726718 6.619938 5.704917 4.229920 32 H 6.297946 7.325815 9.052137 9.463797 10.892754 33 H 5.008124 6.459685 8.794102 8.604012 9.778433 34 H 2.959605 3.056118 4.259111 4.668940 6.013792 35 H 4.876859 5.279420 6.693910 6.293921 7.002955 36 H 1.085446 2.132446 4.487651 3.913984 4.948289 37 H 4.931974 3.483304 1.080138 2.212587 2.944369 38 H 6.293631 4.840391 2.720742 2.734420 2.162604 39 H 8.228710 6.868563 5.065894 4.653877 3.406210 40 H 6.953331 6.157225 5.897079 4.635082 3.406610 41 H 4.473864 3.735749 4.040769 2.677323 2.147446 42 H 2.750948 4.143266 6.477192 6.200420 7.346765 43 H 3.086714 4.116481 6.092863 6.138669 7.416704 26 27 28 29 30 26 C 0.000000 27 C 1.385643 0.000000 28 C 2.407514 1.400272 0.000000 29 C 2.790809 2.428408 1.399107 0.000000 30 C 2.416336 2.791086 2.407638 1.386750 0.000000 31 C 3.721442 2.455412 1.437870 2.455386 3.722368 32 H 11.916607 13.236304 13.616451 12.741966 11.366626 33 H 11.056721 12.179981 12.165253 11.024623 9.775426 34 H 6.943908 8.221788 8.668604 7.955963 6.626965 35 H 8.129696 8.983661 8.852066 7.839617 6.849427 36 H 6.266791 7.332217 7.316324 6.232157 4.941373 37 H 2.910165 4.244026 5.280766 5.310801 4.313156 38 H 1.084496 2.133167 3.385755 3.875216 3.404279 39 H 2.148928 1.084053 2.156959 3.409133 3.875114 40 H 3.875014 3.409290 2.155746 1.084229 2.150229 41 H 3.394742 3.874413 3.393494 2.147279 1.083389 42 H 8.605255 9.721525 9.747535 8.664672 7.396330 43 H 8.506430 9.724048 9.979225 9.077195 7.762062 31 32 33 34 35 31 C 0.000000 32 H 15.029068 0.000000 33 H 13.455957 4.169071 0.000000 34 H 10.064677 5.527978 6.134945 0.000000 35 H 9.976886 7.866421 7.031947 4.186066 0.000000 36 H 8.635726 6.863682 4.862051 3.970621 5.124690 37 H 6.622685 9.747030 9.771633 4.951991 7.488380 38 H 4.586474 11.771536 11.266851 6.837745 8.505451 39 H 2.674108 14.050390 13.158030 9.005621 9.904813 40 H 2.674101 13.216027 11.209372 8.571445 7.998628 41 H 4.599796 10.737658 8.894774 6.226736 6.158868 42 H 11.056378 5.194283 2.568494 4.799519 6.245705 43 H 11.341711 4.810282 3.512157 4.756328 7.298427 36 37 38 39 40 36 H 0.000000 37 H 5.560689 0.000000 38 H 6.615081 2.248012 0.000000 39 H 8.330723 4.695660 2.459919 0.000000 40 H 6.555432 6.332952 4.959391 4.302147 0.000000 41 H 4.140364 4.787565 4.296552 4.958455 2.482427 42 H 2.485408 7.483813 8.831849 10.687625 8.933933 43 H 3.240551 6.970743 8.531581 10.590339 9.519979 41 42 43 41 H 0.000000 42 H 6.582756 0.000000 43 H 7.139544 1.780160 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277216 0.0637781 0.0618661 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2899536634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.001331 -0.000385 0.000198 Rot= 1.000000 0.000005 0.000008 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2842 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2487 1746. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364685 A.U. after 8 cycles NFock= 8 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 0.000004267 0.000008002 -0.000014794 2 9 -0.000107268 -0.000062753 -0.000011079 3 9 -0.000070439 -0.000002316 0.000026349 4 8 -0.000001587 0.000109135 0.000021498 5 1 0.000022951 -0.000030180 -0.000023951 6 7 0.000000416 -0.000000115 -0.000122328 7 7 0.000009472 0.000016798 0.000080195 8 7 0.000027688 -0.000094250 -0.000093639 9 7 -0.000035774 -0.000020844 0.000046834 10 7 0.000003707 -0.000009030 -0.000049166 11 6 0.000033142 0.000085529 0.000063993 12 6 -0.000060998 -0.000043900 0.000116222 13 6 -0.000131281 0.000023048 0.000011871 14 6 0.000145536 -0.000127959 -0.000056576 15 6 -0.000101968 0.000100326 0.000083367 16 6 -0.000037688 -0.000031944 -0.000019816 17 6 0.000191616 0.000129048 0.000038445 18 6 -0.000048714 -0.000092361 -0.000031503 19 6 -0.000016855 0.000069996 0.000010155 20 6 0.000105661 -0.000024021 -0.000032460 21 6 -0.000054279 -0.000023531 -0.000000301 22 6 -0.000003905 -0.000077443 0.000005092 23 6 0.000022370 0.000060004 0.000006012 24 6 0.000028983 0.000036154 -0.000027277 25 6 0.000013614 0.000060059 0.000019006 26 6 0.000025166 0.000035996 -0.000051490 27 6 0.000009536 0.000073326 0.000026860 28 6 0.000006648 -0.000043565 -0.000072473 29 6 -0.000036925 -0.000007100 0.000081564 30 6 -0.000008029 -0.000144415 -0.000062227 31 6 -0.000012537 0.000020610 0.000125406 32 1 0.000006000 0.000011412 -0.000017653 33 1 0.000008147 0.000013908 -0.000017511 34 1 -0.000011984 -0.000001091 -0.000007987 35 1 0.000023164 0.000021210 -0.000000639 36 1 0.000005352 0.000029965 -0.000008805 37 1 0.000002848 -0.000022480 -0.000021844 38 1 -0.000003471 -0.000015629 -0.000004283 39 1 -0.000000868 0.000000163 0.000003541 40 1 -0.000000873 -0.000008337 0.000002259 41 1 0.000009511 0.000009103 -0.000015254 42 1 0.000004172 0.000000723 -0.000006523 43 1 0.000035479 -0.000031250 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191616 RMS 0.000054494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122077 RMS 0.000026381 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= -8.06D-07 DEPred=-7.00D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.19D-02 DXMaxT set to 3.28D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00506 0.01047 0.01100 0.01128 Eigenvalues --- 0.01443 0.01494 0.01671 0.01691 0.01785 Eigenvalues --- 0.01794 0.01825 0.01869 0.01914 0.02046 Eigenvalues --- 0.02091 0.02104 0.02119 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02327 0.02377 0.02393 0.02462 0.02516 Eigenvalues --- 0.02521 0.02554 0.02708 0.02920 0.03237 Eigenvalues --- 0.03501 0.04707 0.05723 0.05802 0.06755 Eigenvalues --- 0.08154 0.09151 0.09177 0.11316 0.12772 Eigenvalues --- 0.13683 0.15532 0.15805 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16035 0.16181 Eigenvalues --- 0.16419 0.17746 0.18025 0.20382 0.20979 Eigenvalues --- 0.21974 0.22459 0.22951 0.23250 0.23329 Eigenvalues --- 0.23831 0.23994 0.24359 0.24524 0.24668 Eigenvalues --- 0.24997 0.25072 0.25215 0.25963 0.26675 Eigenvalues --- 0.29498 0.30154 0.30667 0.31483 0.32140 Eigenvalues --- 0.33268 0.33410 0.34270 0.34576 0.34973 Eigenvalues --- 0.35061 0.35140 0.35231 0.35302 0.35411 Eigenvalues --- 0.35435 0.35460 0.35531 0.35609 0.35709 Eigenvalues --- 0.35925 0.35956 0.36451 0.40081 0.41893 Eigenvalues --- 0.42491 0.43079 0.43705 0.45730 0.46439 Eigenvalues --- 0.46936 0.47659 0.48201 0.48916 0.49487 Eigenvalues --- 0.50511 0.51452 0.52132 0.52972 0.54449 Eigenvalues --- 0.55017 0.56770 0.58456 0.60278 0.61664 Eigenvalues --- 0.62922 0.64989 1.30597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.66166747D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33210 0.51400 -0.91367 -0.10582 0.06548 RFO-DIIS coefs: 0.21666 -0.01426 -0.03398 -0.05557 -0.00493 Iteration 1 RMS(Cart)= 0.00174467 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29544 -0.00004 0.00013 -0.00020 -0.00007 3.29538 R2 3.23916 0.00001 -0.00009 0.00007 -0.00002 3.23913 R3 2.53526 0.00012 0.00014 0.00010 0.00024 2.53550 R4 2.54995 -0.00007 -0.00012 -0.00001 -0.00013 2.54982 R5 1.84796 0.00003 -0.00035 0.00024 -0.00011 1.84785 R6 2.60674 -0.00008 0.00005 -0.00018 -0.00013 2.60661 R7 2.56112 -0.00003 0.00017 -0.00011 0.00006 2.56118 R8 2.49850 0.00003 0.00020 -0.00007 0.00013 2.49863 R9 2.55199 -0.00009 -0.00017 -0.00001 -0.00018 2.55181 R10 2.49595 0.00003 -0.00005 0.00005 0.00001 2.49596 R11 2.53417 -0.00004 -0.00016 0.00003 -0.00013 2.53404 R12 2.74949 -0.00001 0.00005 -0.00005 -0.00000 2.74948 R13 2.45753 0.00001 0.00005 -0.00003 0.00002 2.45755 R14 2.60389 -0.00008 -0.00007 -0.00000 -0.00007 2.60381 R15 2.18839 -0.00005 0.00005 -0.00006 -0.00001 2.18838 R16 2.04155 0.00000 -0.00002 0.00002 -0.00000 2.04155 R17 2.04159 0.00001 -0.00001 0.00002 0.00001 2.04160 R18 2.86597 -0.00007 -0.00010 -0.00008 -0.00018 2.86579 R19 2.05427 -0.00000 -0.00006 0.00001 -0.00005 2.05423 R20 2.06595 0.00004 0.00001 0.00007 0.00008 2.06603 R21 2.94772 0.00008 0.00061 0.00019 0.00080 2.94852 R22 2.77776 0.00003 -0.00007 0.00001 -0.00006 2.77770 R23 2.80024 0.00000 -0.00025 0.00003 -0.00023 2.80001 R24 2.78166 0.00002 0.00001 -0.00002 -0.00001 2.78165 R25 2.98086 0.00000 -0.00028 0.00002 -0.00026 2.98060 R26 2.54466 -0.00003 -0.00003 0.00002 -0.00001 2.54465 R27 2.04655 0.00000 0.00000 0.00001 0.00001 2.04656 R28 2.74654 -0.00005 -0.00012 -0.00018 -0.00030 2.74624 R29 2.54316 0.00001 0.00019 0.00002 0.00020 2.54336 R30 2.05710 -0.00001 -0.00004 0.00003 -0.00001 2.05709 R31 2.51805 0.00004 0.00007 0.00008 0.00016 2.51821 R32 2.79262 -0.00001 0.00003 -0.00002 0.00001 2.79262 R33 2.05120 0.00002 0.00001 0.00003 0.00005 2.05124 R34 2.58548 -0.00000 0.00002 -0.00003 -0.00002 2.58546 R35 2.04116 0.00000 -0.00005 0.00006 0.00001 2.04117 R36 2.78758 0.00000 0.00002 -0.00001 0.00001 2.78759 R37 2.64825 -0.00003 0.00000 -0.00004 -0.00004 2.64821 R38 2.64725 -0.00010 -0.00015 -0.00002 -0.00017 2.64708 R39 2.61849 0.00005 0.00017 -0.00007 0.00010 2.61858 R40 2.04940 0.00001 -0.00007 0.00007 0.00001 2.04941 R41 2.64613 -0.00006 -0.00011 0.00001 -0.00010 2.64603 R42 2.04856 0.00000 -0.00006 0.00004 -0.00002 2.04855 R43 2.64393 -0.00004 -0.00002 -0.00004 -0.00006 2.64387 R44 2.71718 0.00008 0.00005 0.00009 0.00014 2.71732 R45 2.62058 0.00008 0.00015 -0.00001 0.00014 2.62072 R46 2.04890 -0.00001 -0.00008 0.00004 -0.00003 2.04886 R47 2.04731 0.00002 0.00001 0.00002 0.00004 2.04735 A1 1.55374 -0.00004 -0.00021 0.00015 -0.00006 1.55368 A2 1.86982 0.00003 0.00017 0.00001 0.00017 1.87000 A3 1.79495 -0.00008 -0.00037 0.00006 -0.00031 1.79464 A4 1.79513 -0.00004 -0.00007 -0.00015 -0.00022 1.79491 A5 1.91204 0.00003 0.00004 0.00013 0.00017 1.91221 A6 2.09759 0.00002 -0.00001 -0.00000 -0.00001 2.09758 A7 2.27354 -0.00006 -0.00003 -0.00013 -0.00016 2.27338 A8 1.94936 0.00001 -0.00010 0.00011 0.00001 1.94937 A9 1.99843 0.00006 0.00021 0.00007 0.00028 1.99871 A10 2.15982 -0.00005 -0.00014 -0.00011 -0.00024 2.15958 A11 2.12493 -0.00001 -0.00007 0.00003 -0.00004 2.12489 A12 1.92420 0.00003 0.00019 -0.00011 0.00008 1.92428 A13 2.21715 -0.00004 0.00002 -0.00012 -0.00010 2.21705 A14 2.14182 0.00001 -0.00021 0.00024 0.00003 2.14185 A15 1.92418 0.00002 0.00008 -0.00003 0.00005 1.92423 A16 1.88806 -0.00001 0.00012 -0.00015 -0.00003 1.88802 A17 1.90438 -0.00001 -0.00013 0.00002 -0.00011 1.90427 A18 1.96285 -0.00001 0.00007 0.00004 0.00011 1.96296 A19 1.87331 0.00001 -0.00011 0.00012 0.00001 1.87332 A20 1.91051 0.00000 -0.00004 0.00001 -0.00004 1.91048 A21 1.97958 -0.00001 -0.00014 0.00006 -0.00008 1.97950 A22 2.00621 0.00001 0.00003 -0.00020 -0.00016 2.00605 A23 2.00191 0.00001 -0.00008 0.00005 -0.00002 2.00189 A24 2.11722 0.00000 0.00016 0.00004 0.00020 2.11742 A25 2.10788 0.00001 0.00027 0.00003 0.00030 2.10818 A26 2.03288 0.00001 -0.00028 -0.00018 -0.00046 2.03242 A27 2.14788 -0.00001 -0.00045 0.00008 -0.00037 2.14750 A28 1.94701 -0.00000 0.00011 0.00007 0.00018 1.94719 A29 2.07605 0.00001 0.00047 -0.00001 0.00046 2.07650 A30 2.10619 -0.00000 0.00013 0.00001 0.00014 2.10634 A31 2.10028 -0.00002 0.00014 -0.00010 0.00004 2.10031 A32 2.08515 0.00002 -0.00002 0.00010 0.00008 2.08523 A33 2.09766 -0.00000 -0.00012 -0.00000 -0.00012 2.09754 A34 2.11020 -0.00006 -0.00028 -0.00004 -0.00031 2.10989 A35 2.07425 0.00001 0.00022 -0.00008 0.00014 2.07439 A36 2.08129 0.00005 -0.00004 0.00016 0.00011 2.08140 A37 2.01662 0.00001 0.00015 0.00012 0.00027 2.01690 A38 2.06535 0.00003 0.00002 0.00005 0.00007 2.06542 A39 2.18161 -0.00003 -0.00023 -0.00013 -0.00036 2.18125 A40 2.15470 -0.00003 -0.00034 -0.00005 -0.00039 2.15431 A41 2.06102 0.00001 -0.00024 0.00007 -0.00017 2.06085 A42 2.12960 -0.00002 -0.00010 -0.00007 -0.00017 2.12943 A43 2.08384 0.00001 0.00043 -0.00000 0.00043 2.08427 A44 2.18383 0.00001 0.00011 0.00003 0.00014 2.18397 A45 2.03237 -0.00002 -0.00020 -0.00006 -0.00026 2.03211 A46 2.12876 0.00001 0.00007 -0.00002 0.00005 2.12881 A47 1.93573 -0.00002 -0.00033 -0.00001 -0.00034 1.93539 A48 1.94923 0.00000 0.00006 0.00000 0.00006 1.94929 A49 1.99283 0.00002 0.00017 -0.00013 0.00004 1.99286 A50 2.19239 0.00003 -0.00005 0.00010 0.00005 2.19244 A51 2.09790 -0.00005 -0.00011 0.00003 -0.00009 2.09781 A52 1.93193 0.00003 0.00023 -0.00015 0.00008 1.93200 A53 2.10113 -0.00004 -0.00025 0.00002 -0.00022 2.10090 A54 2.25012 0.00002 0.00002 0.00013 0.00015 2.25027 A55 1.99686 -0.00002 -0.00008 0.00002 -0.00006 1.99680 A56 2.07865 -0.00001 -0.00002 -0.00000 -0.00002 2.07863 A57 2.20765 0.00003 0.00010 -0.00002 0.00008 2.20774 A58 2.11618 0.00003 0.00006 -0.00000 0.00006 2.11623 A59 2.08749 -0.00001 0.00000 -0.00001 -0.00001 2.08748 A60 2.07951 -0.00002 -0.00006 0.00001 -0.00005 2.07947 A61 2.10641 0.00001 0.00003 -0.00001 0.00002 2.10643 A62 2.10087 -0.00001 0.00006 -0.00002 0.00004 2.10091 A63 2.07587 -0.00001 -0.00009 0.00003 -0.00006 2.07581 A64 2.08699 0.00001 -0.00005 0.00005 0.00001 2.08700 A65 2.10233 -0.00000 -0.00003 -0.00001 -0.00005 2.10228 A66 2.09385 -0.00001 0.00008 -0.00004 0.00004 2.09389 A67 2.10023 -0.00003 0.00006 -0.00007 -0.00001 2.10023 A68 2.09079 0.00002 -0.00003 0.00006 0.00003 2.09082 A69 2.09216 0.00001 -0.00004 0.00001 -0.00003 2.09214 A70 2.08725 0.00001 -0.00009 0.00005 -0.00004 2.08721 A71 2.09334 -0.00001 0.00009 -0.00003 0.00006 2.09340 A72 2.10259 -0.00000 -0.00000 -0.00002 -0.00002 2.10257 A73 2.10595 0.00001 0.00009 -0.00003 0.00006 2.10601 A74 2.07837 -0.00001 0.00001 0.00003 0.00004 2.07841 A75 2.09886 -0.00000 -0.00010 0.00000 -0.00010 2.09876 A76 3.14140 0.00002 0.00068 -0.00033 0.00035 3.14175 A77 3.14191 -0.00003 -0.00018 -0.00022 -0.00040 3.14151 D1 0.00867 -0.00000 -0.00011 0.00010 -0.00001 0.00865 D2 3.13719 0.00000 0.00013 -0.00003 0.00009 3.13728 D3 -0.00981 -0.00000 0.00013 -0.00013 0.00001 -0.00980 D4 3.12755 0.00000 0.00004 0.00010 0.00015 3.12770 D5 -0.90074 0.00002 0.00019 0.00036 0.00056 -0.90018 D6 1.64218 0.00003 0.00032 0.00024 0.00056 1.64274 D7 2.86239 0.00001 0.00003 0.00015 0.00018 2.86256 D8 -0.00664 -0.00000 0.00001 -0.00015 -0.00014 -0.00677 D9 3.13455 0.00000 -0.00007 0.00005 -0.00002 3.13454 D10 0.00530 0.00000 0.00002 0.00013 0.00015 0.00545 D11 -3.13134 0.00001 -0.00021 0.00027 0.00007 -3.13128 D12 -0.00149 -0.00000 0.00005 -0.00001 0.00004 -0.00145 D13 3.13556 -0.00001 -0.00006 -0.00054 -0.00060 3.13496 D14 0.00513 0.00000 -0.00004 0.00010 0.00006 0.00519 D15 -3.13607 -0.00000 0.00004 -0.00010 -0.00006 -3.13612 D16 -0.00257 -0.00000 -0.00004 -0.00008 -0.00013 -0.00269 D17 3.13432 -0.00000 0.00017 -0.00022 -0.00005 3.13428 D18 -3.13901 0.00001 0.00008 0.00052 0.00060 -3.13841 D19 -0.00212 0.00001 0.00030 0.00039 0.00068 -0.00144 D20 -0.82506 -0.00001 -0.00079 0.00015 -0.00064 -0.82570 D21 -2.97794 -0.00000 -0.00101 0.00021 -0.00080 -2.97873 D22 1.22812 0.00001 -0.00095 0.00029 -0.00067 1.22745 D23 2.31092 -0.00002 -0.00092 -0.00051 -0.00143 2.30949 D24 0.15805 -0.00002 -0.00114 -0.00045 -0.00159 0.15646 D25 -1.91908 -0.00000 -0.00109 -0.00037 -0.00146 -1.92054 D26 -0.00492 0.00000 0.00006 -0.00004 0.00002 -0.00491 D27 -3.13422 -0.00000 -0.00017 0.00008 -0.00009 -3.13430 D28 -0.00297 -0.00000 0.00005 -0.00006 -0.00001 -0.00298 D29 -3.13764 -0.00000 0.00008 -0.00009 -0.00001 -3.13765 D30 1.20754 0.00001 0.00077 -0.00011 0.00067 1.20821 D31 -1.29299 -0.00001 0.00069 0.00012 0.00081 -1.29218 D32 -2.59731 0.00002 0.00080 0.00013 0.00093 -2.59638 D33 -2.96696 -0.00000 0.00103 -0.00029 0.00074 -2.96622 D34 0.81569 -0.00001 0.00096 -0.00007 0.00089 0.81658 D35 -0.48863 0.00001 0.00106 -0.00005 0.00101 -0.48762 D36 -0.86473 0.00000 0.00095 -0.00018 0.00077 -0.86396 D37 2.91792 -0.00001 0.00087 0.00004 0.00091 2.91883 D38 1.61360 0.00002 0.00098 0.00006 0.00103 1.61463 D39 -0.03910 -0.00001 -0.00090 0.00006 -0.00084 -0.03994 D40 -2.56087 -0.00000 0.00017 0.00009 0.00026 -2.56060 D41 2.45242 -0.00000 -0.00087 -0.00008 -0.00095 2.45147 D42 -0.06934 0.00001 0.00019 -0.00005 0.00015 -0.06919 D43 0.07328 0.00002 0.00024 0.00026 0.00051 0.07379 D44 2.66849 0.00001 0.00018 0.00022 0.00040 2.66889 D45 -2.39719 0.00001 0.00024 0.00002 0.00026 -2.39694 D46 0.19801 0.00000 0.00018 -0.00003 0.00015 0.19817 D47 -2.87432 0.00001 0.00222 0.00012 0.00234 -2.87198 D48 0.28251 0.00001 0.00179 0.00020 0.00199 0.28450 D49 -0.28360 -0.00000 0.00110 0.00011 0.00120 -0.28239 D50 2.87323 -0.00001 0.00067 0.00019 0.00085 2.87409 D51 2.29447 0.00001 0.00229 0.00023 0.00252 2.29699 D52 -0.83188 0.00000 0.00186 0.00031 0.00217 -0.82971 D53 0.06808 -0.00000 -0.00320 -0.00007 -0.00327 0.06481 D54 3.07102 -0.00001 -0.00252 -0.00011 -0.00262 3.06840 D55 -2.48024 0.00000 -0.00207 0.00003 -0.00203 -2.48228 D56 0.52269 -0.00000 -0.00138 0.00000 -0.00138 0.52131 D57 1.23592 -0.00001 -0.00341 -0.00008 -0.00349 1.23243 D58 -2.04433 -0.00002 -0.00272 -0.00012 -0.00284 -2.04717 D59 -0.20438 -0.00002 -0.00090 -0.00031 -0.00122 -0.20560 D60 -2.55711 -0.00000 -0.00067 -0.00028 -0.00095 -2.55806 D61 2.32137 -0.00000 0.00041 -0.00016 0.00025 2.32162 D62 -0.03136 0.00001 0.00065 -0.00013 0.00052 -0.03084 D63 3.13412 0.00001 -0.00002 -0.00011 -0.00013 3.13399 D64 -0.20937 0.00000 -0.00055 0.00013 -0.00042 -0.20979 D65 -0.02282 0.00001 0.00042 -0.00019 0.00023 -0.02259 D66 2.91687 0.00001 -0.00011 0.00005 -0.00006 2.91681 D67 -2.83215 -0.00001 -0.00027 -0.00025 -0.00053 -2.83268 D68 0.51017 -0.00000 0.00004 -0.00044 -0.00040 0.50977 D69 0.50716 -0.00000 0.00030 -0.00049 -0.00019 0.50697 D70 -2.43371 0.00001 0.00062 -0.00068 -0.00006 -2.43377 D71 -0.27134 0.00001 -0.00067 0.00066 -0.00001 -0.27135 D72 2.65435 0.00001 -0.00098 0.00089 -0.00009 2.65426 D73 2.74422 -0.00000 0.00197 -0.00043 0.00154 2.74577 D74 -0.25306 -0.00000 0.00127 -0.00041 0.00086 -0.25220 D75 -0.11668 -0.00002 0.00043 -0.00024 0.00018 -0.11649 D76 3.01112 -0.00002 0.00068 -0.00038 0.00030 3.01142 D77 1.20187 0.00002 0.00095 -0.00015 0.00080 1.20267 D78 -1.95352 0.00002 0.00120 -0.00029 0.00091 -1.95261 D79 -2.73392 -0.00001 0.00056 -0.00018 0.00037 -2.73354 D80 0.39388 -0.00000 0.00081 -0.00032 0.00049 0.39436 D81 0.00944 0.00000 -0.00013 0.00014 0.00000 0.00944 D82 -3.13968 -0.00000 -0.00017 0.00017 0.00000 -3.13968 D83 -3.12746 -0.00000 -0.00003 -0.00012 -0.00015 -3.12761 D84 0.00661 -0.00000 -0.00007 -0.00009 -0.00016 0.00645 D85 -3.02080 -0.00001 -0.00076 -0.00039 -0.00116 -3.02196 D86 0.12169 -0.00001 -0.00082 -0.00031 -0.00113 0.12055 D87 0.12863 -0.00001 -0.00073 -0.00043 -0.00116 0.12748 D88 -3.01206 -0.00001 -0.00079 -0.00035 -0.00113 -3.01319 D89 -3.13359 -0.00000 -0.00007 0.00003 -0.00004 -3.13363 D90 0.01649 -0.00000 -0.00008 -0.00001 -0.00010 0.01639 D91 0.00710 -0.00000 -0.00001 -0.00006 -0.00006 0.00704 D92 -3.12600 -0.00000 -0.00003 -0.00010 -0.00012 -3.12612 D93 3.13513 0.00000 0.00006 -0.00003 0.00003 3.13516 D94 -0.00511 0.00000 0.00008 -0.00005 0.00003 -0.00508 D95 -0.00558 0.00000 0.00000 0.00005 0.00005 -0.00553 D96 3.13736 0.00000 0.00002 0.00003 0.00006 3.13742 D97 -0.00366 0.00000 -0.00001 0.00004 0.00003 -0.00363 D98 -3.14107 0.00000 -0.00000 -0.00001 -0.00001 -3.14108 D99 3.12956 -0.00000 0.00001 0.00008 0.00009 3.12965 D100 -0.00785 0.00000 0.00002 0.00003 0.00005 -0.00780 D101 -0.00137 0.00000 0.00004 -0.00002 0.00002 -0.00135 D102 -3.14067 0.00000 0.00002 -0.00003 -0.00001 -3.14068 D103 3.13605 0.00000 0.00002 0.00003 0.00006 3.13611 D104 -0.00324 0.00000 0.00001 0.00002 0.00003 -0.00322 D105 0.00288 -0.00000 -0.00004 0.00001 -0.00003 0.00284 D106 -3.14006 -0.00000 0.00001 -0.00001 -0.00001 -3.14007 D107 -3.14101 -0.00000 -0.00003 0.00002 -0.00001 -3.14102 D108 -0.00076 -0.00000 0.00002 -0.00000 0.00002 -0.00074 D109 0.00065 0.00000 0.00002 -0.00002 -0.00000 0.00064 D110 3.14088 0.00000 -0.00000 -0.00001 -0.00001 3.14087 D111 -3.13959 -0.00000 -0.00003 -0.00000 -0.00003 -3.13962 D112 0.00064 -0.00000 -0.00005 0.00001 -0.00003 0.00060 Item Value Threshold Converged? Maximum Force 0.000122 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.010371 0.000006 NO RMS Displacement 0.001745 0.000004 NO Predicted change in Energy=-3.922800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629262 5.306466 7.290647 2 9 0 -1.110247 7.938816 3.837939 3 9 0 3.896528 9.617155 3.882992 4 8 0 3.107147 5.623960 4.901874 5 1 0 3.248369 5.387775 3.963555 6 7 0 5.266414 7.450128 0.953452 7 7 0 4.345871 6.051392 2.457866 8 7 0 4.952211 7.082654 3.084226 9 7 0 2.052069 7.542387 8.478974 10 7 0 -0.386176 9.408113 15.450272 11 6 0 4.557757 6.317597 1.181635 12 6 0 5.492598 7.905740 2.173910 13 6 0 4.937892 7.166718 4.536689 14 6 0 3.536208 6.924993 5.062663 15 6 0 2.420685 8.007283 4.925704 16 6 0 1.063020 7.517035 4.591271 17 6 0 0.120072 8.372192 4.152171 18 6 0 0.354221 9.802605 4.257132 19 6 0 1.643417 10.185435 4.203876 20 6 0 2.665805 9.346104 4.365152 21 6 0 3.072528 7.576686 6.295906 22 6 0 2.289262 6.918979 7.362577 23 6 0 0.993876 5.527933 8.867127 24 6 0 1.317821 6.766628 9.349391 25 6 0 0.951465 7.318262 10.667527 26 6 0 0.330885 6.523948 11.641075 27 6 0 -0.016756 7.056645 12.872143 28 6 0 0.259595 8.401707 13.146087 29 6 0 0.884101 9.204605 12.185485 30 6 0 1.225920 8.661211 10.956191 31 6 0 -0.098105 8.959064 14.422444 32 1 0 4.187983 5.672991 0.397490 33 1 0 6.025232 8.806065 2.443937 34 1 0 0.830005 6.466772 4.715882 35 1 0 -0.474414 10.441152 4.558118 36 1 0 3.702281 8.367866 6.690482 37 1 0 0.421851 4.743507 9.340591 38 1 0 0.122170 5.478113 11.444070 39 1 0 -0.496245 6.438555 13.622615 40 1 0 1.096386 10.244954 12.404853 41 1 0 1.709259 9.273373 10.204250 42 1 0 5.327272 8.140162 4.823859 43 1 0 5.579507 6.382275 4.946898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.133749 0.000000 3 F 5.944295 5.280781 0.000000 4 O 2.826869 4.927163 4.196051 0.000000 5 H 3.701035 5.051844 4.279516 0.977839 0.000000 6 N 7.614736 7.015760 3.892916 4.856681 4.169715 7 N 5.593805 5.936009 3.866207 2.773141 1.977877 8 N 5.647195 6.168833 2.859404 2.972523 2.559084 9 N 2.567144 5.629974 5.369334 4.193948 5.144172 10 N 9.352271 11.727292 12.336418 11.738476 12.701091 11 C 6.849708 6.466110 4.315279 4.052848 3.212186 12 C 6.918279 6.809380 2.897817 4.282368 3.818317 13 C 4.689547 6.137131 2.741605 2.421794 2.519447 14 C 3.349624 4.910941 2.961282 1.379359 1.911526 15 C 3.676101 3.695322 2.420133 2.480328 2.910776 16 C 3.534668 2.338482 3.597350 2.803331 3.115049 17 C 4.639651 1.341731 3.985474 4.127645 4.327651 18 C 5.571643 2.407094 3.566835 5.045332 5.287061 19 C 5.773447 3.572656 2.345723 4.841152 5.064698 20 C 5.094273 4.064109 1.349306 3.786451 4.021074 21 C 2.868174 4.865013 3.265676 2.399512 3.203453 22 C 1.743838 5.001980 4.687320 2.898460 3.849393 23 C 1.714075 5.960908 7.070271 4.494260 5.398834 24 C 2.543127 6.135605 6.682571 4.928264 5.885192 25 C 3.988740 7.160937 7.745206 6.384386 7.344780 26 C 4.700453 8.060251 9.081276 7.344007 8.291376 27 C 6.076643 9.142800 10.132859 8.679663 9.633749 28 C 6.763333 9.419785 10.025444 9.153769 10.116099 29 C 6.301601 8.675319 8.841736 8.415102 9.367929 30 C 4.985299 7.526556 7.620769 7.029841 7.981394 31 C 8.196816 10.681624 11.290271 10.584792 11.547353 32 H 7.361862 6.711326 5.271631 4.632503 3.698789 33 H 7.420401 7.321914 2.694462 4.968145 4.658854 34 H 2.935054 2.588875 4.474615 2.435222 2.752947 35 H 6.185238 2.680415 4.498878 6.012578 6.304700 36 H 3.745634 5.610839 3.079034 3.329013 4.064864 37 H 2.444797 6.544960 8.100075 5.261960 6.108748 38 H 4.421731 8.088704 9.409959 7.192474 8.107983 39 H 6.774454 9.918047 11.147206 9.470973 10.412671 40 H 7.129356 9.142183 8.992054 9.038332 9.973903 41 H 4.922583 7.089469 6.697808 6.586919 7.510860 42 H 5.271637 6.515692 2.261364 3.356533 3.554940 43 H 4.717516 6.957401 3.798521 2.586432 2.718492 6 7 8 9 10 6 N 0.000000 7 N 2.251027 0.000000 8 N 2.184939 1.350361 0.000000 9 N 8.183765 6.613497 6.142108 0.000000 10 N 15.682579 14.228931 13.668403 7.617412 0.000000 11 C 1.355319 1.320804 2.088242 7.812153 15.413882 12 C 1.322218 2.198686 1.340956 7.191877 14.597222 13 C 3.609409 2.432272 1.454965 4.900073 12.348111 14 C 4.489432 2.864211 2.438060 3.775583 11.377759 15 C 4.918067 3.690810 3.264139 3.602463 10.982137 16 C 5.559382 4.180507 4.193528 4.011620 11.117295 17 C 6.129179 5.110202 5.113998 4.810656 11.356782 18 C 6.370093 5.765608 5.469493 5.080869 11.224535 19 C 5.583303 5.238523 4.672150 5.042733 11.454470 20 C 4.690159 4.161189 3.462894 4.533608 11.497752 21 C 5.776761 4.321860 3.753953 2.410042 9.955862 22 C 7.086779 5.388742 5.042061 1.300477 8.874940 23 C 9.196503 7.251794 7.178268 2.308346 7.765188 24 C 9.303244 7.561334 7.249894 1.377878 6.863075 25 C 10.630119 8.973600 8.577175 2.459944 5.388081 26 C 11.808579 10.033681 9.741071 3.741466 4.831415 27 C 13.043079 11.335794 10.977005 4.880155 3.508935 28 C 13.214919 11.681597 11.180412 5.072804 2.595986 29 C 12.183654 10.795979 10.192405 4.226741 3.509110 30 C 10.855741 9.421613 8.851267 2.840932 4.832544 31 C 14.576306 13.090249 12.553159 6.477272 1.158041 32 H 2.151818 2.100777 3.128856 8.565463 16.169734 33 H 2.153118 3.226247 2.128730 7.335161 14.513213 34 H 5.899542 4.199107 4.475958 4.100153 11.196326 35 H 7.409248 6.849541 6.549819 5.491727 10.941388 36 H 6.016832 4.867782 4.027304 2.569693 9.722732 37 H 10.056823 8.029969 8.070804 3.351675 7.729144 38 H 11.849267 9.945861 9.787279 4.096037 5.634978 39 H 13.954899 12.175698 11.881001 5.845459 3.488656 40 H 12.503390 11.273316 10.570791 4.861041 3.488964 41 H 10.077442 8.794279 8.124699 2.467875 5.650642 42 H 3.931909 3.305152 2.070102 4.944103 12.131440 43 H 4.145594 2.797610 2.086524 5.124865 12.452547 11 12 13 14 15 11 C 0.000000 12 C 2.093021 0.000000 13 C 3.481651 2.537041 0.000000 14 C 4.058925 3.624117 1.516508 0.000000 15 C 4.630353 4.125449 2.682202 1.560289 0.000000 16 C 5.027669 5.061214 3.891058 2.586385 1.481703 17 C 5.721756 5.744139 4.981205 3.820127 2.454452 18 C 6.266872 5.860105 5.294912 4.365155 2.817880 19 C 5.708545 4.912634 4.480734 3.866608 2.422710 20 C 4.783944 3.855769 3.153019 2.665690 1.471986 21 C 5.472383 4.791228 2.596632 1.469894 1.577265 22 C 6.611488 6.177162 3.881013 2.616202 2.672084 23 C 8.508325 8.407831 6.082234 4.784263 4.870090 24 C 8.798355 8.379372 6.035486 4.829322 4.724885 25 C 10.197490 9.649277 7.314488 6.184663 5.966732 26 C 11.283124 10.871055 8.491758 7.328740 7.187750 27 C 12.575386 12.063421 9.697445 8.580726 8.366046 28 C 12.882772 12.166305 9.875900 8.846390 8.508853 29 C 11.954717 11.097609 8.893271 7.935042 7.516587 30 C 10.589410 9.793045 7.564539 6.563959 6.182383 31 C 14.281926 13.505260 11.238413 10.244568 9.871082 32 H 1.080339 3.137333 4.463917 4.874029 5.392308 33 H 3.152676 1.080370 2.872173 4.073255 4.448593 34 H 5.138997 5.502002 4.170944 2.766543 2.224290 35 H 7.329877 6.907822 6.325775 5.357521 3.800058 36 H 5.939936 4.880391 2.758317 2.181572 2.210645 37 H 9.281812 9.331319 7.024532 5.723527 5.842842 38 H 11.211455 10.985023 8.588042 7.380478 7.359957 39 H 13.428907 13.003527 10.611980 9.474707 9.306216 40 H 12.384096 11.378523 9.281201 8.419181 7.918245 41 H 9.912524 8.981672 6.854437 5.940416 5.474683 42 H 4.144839 2.665430 1.087049 2.177516 2.911404 43 H 3.901969 3.165116 1.093295 2.117313 3.552359 16 17 18 19 20 16 C 0.000000 17 C 1.346571 0.000000 18 C 2.416170 1.453247 0.000000 19 C 2.758132 2.368777 1.345890 0.000000 20 C 2.442446 2.733975 2.358703 1.332577 0.000000 21 C 2.635804 3.734357 4.062082 3.636553 2.650297 22 C 3.088929 4.138106 4.658699 4.589580 3.875214 23 C 4.716381 5.575316 6.319338 6.622698 6.135272 24 C 4.823665 5.569877 6.006395 6.186321 5.771776 25 C 6.080530 6.652206 6.900857 7.104805 6.838935 26 C 7.156953 7.716484 8.079155 8.392922 8.145886 27 C 8.363654 8.819711 9.049659 9.363992 9.209052 28 C 8.637882 8.995047 8.999166 9.222786 9.153499 29 C 7.781515 8.112384 7.968510 8.077416 8.021975 30 C 6.468994 6.899357 6.851279 6.934790 6.781161 31 C 10.003980 10.289341 10.210276 10.438200 10.437343 32 H 5.545601 6.158832 6.829955 6.428494 5.617039 33 H 5.558434 6.162566 6.036649 4.919385 3.907488 34 H 1.082994 2.110071 3.400677 3.840865 3.432744 35 H 3.303826 2.190617 1.088564 2.162426 3.331267 36 H 3.477974 4.390360 4.380545 3.704819 2.727341 37 H 5.537111 6.338622 7.172211 7.582390 7.139623 38 H 7.211328 7.845220 8.390897 8.768892 8.458280 39 H 9.228196 9.685459 9.987612 10.360014 10.205539 40 H 8.276153 8.518637 8.193402 8.219416 8.240618 41 H 5.916746 6.321812 6.122453 6.069652 5.917375 42 H 4.315812 5.255467 5.274100 4.258909 2.957722 43 H 4.670418 5.864878 6.283156 5.523487 4.196710 21 22 23 24 25 21 C 0.000000 22 C 1.477793 0.000000 23 C 3.889648 2.424191 0.000000 24 C 3.613719 2.216830 1.368168 0.000000 25 C 4.865877 3.587732 2.539393 1.475127 0.000000 26 C 6.098827 4.721952 3.020991 2.506940 1.401374 27 C 7.284299 5.974277 4.404372 3.778225 2.422030 28 C 7.451056 6.306109 5.206462 4.267110 2.792096 29 C 6.490491 5.518967 4.953934 3.765006 2.422194 30 C 5.128783 4.132811 3.772991 2.485899 1.400773 31 C 8.832016 7.726784 6.620169 5.705041 4.230039 32 H 6.297587 7.325986 9.053072 9.464164 10.892916 33 H 5.006745 6.458451 8.793070 8.602576 9.776712 34 H 2.959273 3.055965 4.259238 4.668757 6.013474 35 H 4.879126 5.282859 6.697996 6.298454 7.007885 36 H 1.085471 2.132513 4.487591 3.914002 4.948287 37 H 4.931845 3.483165 1.080141 2.212659 2.944591 38 H 6.293823 4.840553 2.720843 2.734507 2.162613 39 H 8.228739 6.868619 5.066000 4.653914 3.406214 40 H 6.952987 6.157078 5.897143 4.635044 3.406586 41 H 4.473523 3.735596 4.040791 2.677270 2.147402 42 H 2.751054 4.143173 6.476888 6.200220 7.346541 43 H 3.087294 4.116949 6.093120 6.139352 7.417576 26 27 28 29 30 26 C 0.000000 27 C 1.385695 0.000000 28 C 2.407514 1.400217 0.000000 29 C 2.790762 2.428327 1.399075 0.000000 30 C 2.416205 2.791012 2.407648 1.386824 0.000000 31 C 3.721538 2.455453 1.437944 2.455404 3.722455 32 H 11.917194 13.236740 13.616345 12.741458 11.366153 33 H 11.055360 12.178406 12.163145 11.022151 9.773068 34 H 6.943392 8.221287 8.668201 7.955729 6.626747 35 H 8.133958 8.988178 8.857275 7.845465 6.855265 36 H 6.266954 7.332358 7.316288 6.231960 4.941123 37 H 2.910407 4.244390 5.281151 5.311167 4.313363 38 H 1.084501 2.133180 3.385727 3.875174 3.404174 39 H 2.148939 1.084045 2.156928 3.409066 3.875031 40 H 3.874950 3.409217 2.155738 1.084211 2.150265 41 H 3.394660 3.874360 3.393484 2.147302 1.083409 42 H 8.605257 9.721498 9.747268 8.664199 7.395815 43 H 8.507649 9.725351 9.980294 9.077969 7.762659 31 32 33 34 35 31 C 0.000000 32 H 15.028911 0.000000 33 H 13.453747 4.168882 0.000000 34 H 10.064307 5.527623 6.133874 0.000000 35 H 9.982140 7.860289 7.027707 4.185940 0.000000 36 H 8.635722 6.862944 4.860171 3.970287 5.127404 37 H 6.623180 9.748166 9.770675 4.952188 7.492563 38 H 4.586530 11.772669 11.266046 6.837177 8.509053 39 H 2.674174 14.051050 13.156657 9.004978 9.908903 40 H 2.674135 13.215051 11.206416 8.571225 8.004820 41 H 4.599839 10.736823 8.892045 6.226740 6.165302 42 H 11.056136 5.194002 2.567997 4.799720 6.246978 43 H 11.342888 4.810045 3.512584 4.755868 7.299014 36 37 38 39 40 36 H 0.000000 37 H 5.560601 0.000000 38 H 6.615472 2.248128 0.000000 39 H 8.330927 4.695937 2.459867 0.000000 40 H 6.555012 6.333295 4.959332 4.302103 0.000000 41 H 4.139885 4.787799 4.296510 4.958393 2.482385 42 H 2.485302 7.483401 8.832144 10.687700 8.933197 43 H 3.241394 6.970761 8.533069 10.591789 9.520491 41 42 43 41 H 0.000000 42 H 6.582005 0.000000 43 H 7.139819 1.780149 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277077 0.0637758 0.0618696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2946173399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.001973 -0.000982 0.000644 Rot= 1.000000 0.000018 0.000006 -0.000058 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 3.11D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2963 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1764 1268. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364741 A.U. after 8 cycles NFock= 8 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 0.000009553 0.000024460 -0.000021235 2 9 -0.000034460 -0.000012146 -0.000001655 3 9 -0.000007786 0.000003640 0.000002330 4 8 -0.000012252 0.000082452 0.000049894 5 1 0.000018128 -0.000029511 -0.000063717 6 7 -0.000049980 -0.000044262 0.000027708 7 7 0.000006795 0.000026959 0.000010843 8 7 0.000031588 -0.000027553 0.000039623 9 7 -0.000014356 -0.000015650 0.000020485 10 7 0.000009770 -0.000021263 -0.000030992 11 6 0.000017612 0.000013654 -0.000066541 12 6 -0.000002899 0.000014004 0.000030424 13 6 -0.000053679 0.000023275 -0.000005272 14 6 0.000062632 -0.000095364 -0.000016173 15 6 -0.000055333 0.000082592 0.000023341 16 6 -0.000002234 -0.000048848 -0.000008719 17 6 0.000072546 0.000072670 0.000019828 18 6 -0.000015512 -0.000063804 -0.000018196 19 6 -0.000011580 0.000042767 0.000028373 20 6 0.000023905 -0.000029546 -0.000016333 21 6 -0.000026315 -0.000002942 0.000001281 22 6 0.000002002 -0.000051099 0.000009348 23 6 0.000005709 0.000015586 0.000014901 24 6 0.000016045 0.000025313 -0.000024239 25 6 0.000002635 0.000010681 0.000006707 26 6 0.000002119 0.000026504 0.000001659 27 6 0.000015919 0.000011940 -0.000026588 28 6 0.000002236 -0.000008440 -0.000004926 29 6 -0.000014259 -0.000033313 0.000015432 30 6 0.000001756 -0.000031910 -0.000013501 31 6 -0.000014755 0.000029134 0.000056834 32 1 0.000000234 0.000001342 -0.000014929 33 1 0.000005407 0.000008225 -0.000011532 34 1 -0.000008562 0.000003450 -0.000001262 35 1 0.000002690 0.000015974 -0.000008744 36 1 -0.000001281 0.000015385 0.000001446 37 1 0.000000912 -0.000011998 -0.000008456 38 1 -0.000003064 -0.000012209 -0.000007334 39 1 -0.000003029 -0.000001770 0.000008318 40 1 0.000000301 0.000002093 0.000005854 41 1 0.000003542 -0.000001220 -0.000006984 42 1 0.000004244 0.000005529 0.000000905 43 1 0.000013053 -0.000014782 0.000001797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095364 RMS 0.000028051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070117 RMS 0.000013366 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= -5.59D-07 DEPred=-3.92D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.02D-02 DXMaxT set to 3.28D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00455 0.01047 0.01093 0.01130 Eigenvalues --- 0.01443 0.01523 0.01594 0.01710 0.01784 Eigenvalues --- 0.01789 0.01818 0.01888 0.01923 0.02037 Eigenvalues --- 0.02091 0.02106 0.02120 0.02149 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02323 0.02367 0.02390 0.02487 0.02506 Eigenvalues --- 0.02521 0.02551 0.02647 0.02921 0.03339 Eigenvalues --- 0.03510 0.04679 0.05727 0.05825 0.06776 Eigenvalues --- 0.08245 0.09000 0.09180 0.11338 0.12747 Eigenvalues --- 0.13113 0.15539 0.15808 0.15981 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16040 0.16174 Eigenvalues --- 0.16253 0.17758 0.17998 0.20479 0.21010 Eigenvalues --- 0.22008 0.22398 0.22961 0.23139 0.23346 Eigenvalues --- 0.23867 0.24021 0.24301 0.24576 0.24685 Eigenvalues --- 0.24998 0.25068 0.25638 0.25934 0.26387 Eigenvalues --- 0.29158 0.30189 0.30293 0.31393 0.33086 Eigenvalues --- 0.33375 0.33778 0.34339 0.34531 0.34966 Eigenvalues --- 0.35046 0.35140 0.35235 0.35290 0.35402 Eigenvalues --- 0.35437 0.35506 0.35561 0.35627 0.35704 Eigenvalues --- 0.35928 0.35959 0.37102 0.39861 0.41886 Eigenvalues --- 0.42496 0.43351 0.45552 0.45864 0.46471 Eigenvalues --- 0.47265 0.47741 0.48347 0.48509 0.49641 Eigenvalues --- 0.50398 0.51581 0.52033 0.53369 0.54803 Eigenvalues --- 0.55120 0.56089 0.58230 0.58685 0.60835 Eigenvalues --- 0.64024 0.67573 1.30565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.42450096D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53959 -0.12962 -0.49958 -0.11503 0.14675 RFO-DIIS coefs: 0.12419 -0.08394 0.01325 0.00438 0.00000 Iteration 1 RMS(Cart)= 0.00119322 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00004 -0.00007 -0.00001 -0.00008 3.29529 R2 3.23913 0.00001 -0.00003 0.00003 0.00001 3.23914 R3 2.53550 0.00004 0.00024 -0.00011 0.00013 2.53563 R4 2.54982 -0.00001 -0.00015 0.00010 -0.00005 2.54977 R5 1.84785 0.00007 -0.00013 0.00015 0.00002 1.84787 R6 2.60661 -0.00005 -0.00011 0.00000 -0.00011 2.60650 R7 2.56118 -0.00005 0.00006 -0.00010 -0.00004 2.56114 R8 2.49863 0.00002 0.00015 -0.00007 0.00008 2.49871 R9 2.55181 0.00001 -0.00017 0.00012 -0.00005 2.55176 R10 2.49596 0.00003 0.00000 0.00004 0.00004 2.49600 R11 2.53404 -0.00001 -0.00014 0.00010 -0.00005 2.53399 R12 2.74948 -0.00002 0.00004 -0.00004 -0.00000 2.74948 R13 2.45755 -0.00000 0.00003 -0.00002 0.00001 2.45756 R14 2.60381 -0.00004 -0.00007 -0.00001 -0.00008 2.60373 R15 2.18838 -0.00004 -0.00001 -0.00001 -0.00001 2.18837 R16 2.04155 0.00001 -0.00000 0.00001 0.00001 2.04156 R17 2.04160 0.00001 0.00001 -0.00001 -0.00000 2.04160 R18 2.86579 -0.00003 -0.00016 0.00005 -0.00010 2.86568 R19 2.05423 0.00001 -0.00002 0.00001 -0.00002 2.05421 R20 2.06603 0.00002 0.00007 -0.00003 0.00004 2.06607 R21 2.94852 0.00004 0.00057 0.00003 0.00060 2.94912 R22 2.77770 0.00001 -0.00003 -0.00002 -0.00006 2.77764 R23 2.80001 0.00000 -0.00013 -0.00002 -0.00015 2.79986 R24 2.78165 -0.00000 -0.00000 -0.00006 -0.00007 2.78158 R25 2.98060 0.00001 -0.00023 0.00010 -0.00013 2.98047 R26 2.54465 -0.00000 -0.00003 0.00006 0.00002 2.54467 R27 2.04656 -0.00000 0.00001 -0.00002 -0.00001 2.04655 R28 2.74624 -0.00004 -0.00018 -0.00004 -0.00022 2.74602 R29 2.54336 -0.00000 0.00012 0.00002 0.00014 2.54351 R30 2.05709 0.00000 -0.00003 0.00003 0.00001 2.05709 R31 2.51821 0.00002 0.00011 0.00000 0.00011 2.51832 R32 2.79262 -0.00001 -0.00002 0.00001 -0.00001 2.79262 R33 2.05124 0.00001 0.00003 -0.00001 0.00003 2.05127 R34 2.58546 0.00000 -0.00001 0.00003 0.00002 2.58548 R35 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R36 2.78759 0.00000 0.00001 0.00001 0.00002 2.78761 R37 2.64821 -0.00001 -0.00003 0.00002 -0.00001 2.64820 R38 2.64708 -0.00003 -0.00017 0.00009 -0.00007 2.64700 R39 2.61858 -0.00000 0.00010 -0.00008 0.00002 2.61861 R40 2.04941 0.00001 0.00000 0.00001 0.00001 2.04942 R41 2.64603 -0.00001 -0.00010 0.00006 -0.00004 2.64599 R42 2.04855 0.00001 -0.00002 0.00002 0.00000 2.04855 R43 2.64387 -0.00002 -0.00006 0.00002 -0.00003 2.64383 R44 2.71732 0.00003 0.00013 -0.00006 0.00007 2.71739 R45 2.62072 0.00002 0.00014 -0.00007 0.00006 2.62078 R46 2.04886 0.00001 -0.00004 0.00003 -0.00001 2.04886 R47 2.04735 0.00001 0.00003 -0.00002 0.00001 2.04736 A1 1.55368 -0.00001 -0.00006 -0.00001 -0.00007 1.55361 A2 1.87000 0.00002 0.00011 0.00005 0.00016 1.87016 A3 1.79464 0.00004 -0.00029 0.00025 -0.00005 1.79460 A4 1.79491 0.00003 -0.00016 0.00018 0.00002 1.79493 A5 1.91221 -0.00002 0.00013 -0.00015 -0.00002 1.91220 A6 2.09758 0.00002 0.00006 -0.00002 0.00003 2.09761 A7 2.27338 0.00000 -0.00019 0.00017 -0.00002 2.27336 A8 1.94937 0.00000 -0.00001 -0.00002 -0.00003 1.94934 A9 1.99871 -0.00004 0.00023 -0.00023 0.00000 1.99872 A10 2.15958 0.00001 -0.00020 0.00014 -0.00006 2.15952 A11 2.12489 0.00003 -0.00003 0.00009 0.00006 2.12495 A12 1.92428 -0.00001 0.00009 -0.00006 0.00004 1.92431 A13 2.21705 -0.00001 -0.00009 -0.00000 -0.00009 2.21696 A14 2.14185 0.00002 -0.00000 0.00006 0.00005 2.14190 A15 1.92423 -0.00001 0.00017 -0.00019 -0.00001 1.92422 A16 1.88802 0.00001 -0.00008 0.00012 0.00004 1.88807 A17 1.90427 -0.00000 -0.00010 0.00004 -0.00006 1.90421 A18 1.96296 0.00000 0.00002 0.00006 0.00007 1.96304 A19 1.87332 0.00001 0.00004 -0.00007 -0.00002 1.87330 A20 1.91048 -0.00000 -0.00006 0.00004 -0.00002 1.91045 A21 1.97950 -0.00000 0.00004 -0.00006 -0.00002 1.97948 A22 2.00605 0.00000 -0.00004 -0.00006 -0.00010 2.00595 A23 2.00189 0.00001 -0.00014 0.00014 -0.00001 2.00188 A24 2.11742 -0.00000 0.00007 0.00000 0.00007 2.11749 A25 2.10818 0.00000 0.00019 -0.00001 0.00018 2.10836 A26 2.03242 -0.00001 -0.00026 -0.00004 -0.00031 2.03211 A27 2.14750 0.00000 -0.00029 0.00002 -0.00027 2.14723 A28 1.94719 0.00001 0.00009 0.00005 0.00014 1.94733 A29 2.07650 0.00000 0.00036 -0.00006 0.00030 2.07681 A30 2.10634 -0.00000 0.00009 0.00002 0.00010 2.10644 A31 2.10031 -0.00002 0.00001 -0.00005 -0.00004 2.10027 A32 2.08523 0.00002 0.00007 0.00004 0.00010 2.08534 A33 2.09754 0.00000 -0.00007 0.00001 -0.00006 2.09748 A34 2.10989 -0.00002 -0.00027 0.00008 -0.00019 2.10970 A35 2.07439 -0.00001 0.00011 -0.00009 0.00002 2.07441 A36 2.08140 0.00003 0.00013 -0.00000 0.00013 2.08153 A37 2.01690 0.00001 0.00011 0.00009 0.00021 2.01710 A38 2.06542 0.00001 0.00011 -0.00008 0.00003 2.06545 A39 2.18125 -0.00001 -0.00025 0.00003 -0.00023 2.18103 A40 2.15431 -0.00002 -0.00021 -0.00010 -0.00030 2.15401 A41 2.06085 0.00000 -0.00010 -0.00003 -0.00013 2.06072 A42 2.12943 -0.00001 -0.00009 -0.00001 -0.00010 2.12932 A43 2.08427 0.00001 0.00025 0.00004 0.00029 2.08456 A44 2.18397 -0.00001 0.00006 -0.00006 0.00000 2.18397 A45 2.03211 0.00000 -0.00019 0.00007 -0.00012 2.03199 A46 2.12881 0.00000 0.00008 0.00002 0.00010 2.12891 A47 1.93539 -0.00001 -0.00027 0.00005 -0.00022 1.93517 A48 1.94929 0.00000 0.00007 -0.00004 0.00003 1.94932 A49 1.99286 0.00002 0.00005 0.00003 0.00008 1.99295 A50 2.19244 0.00000 0.00001 -0.00002 -0.00001 2.19243 A51 2.09781 -0.00002 -0.00006 -0.00001 -0.00007 2.09774 A52 1.93200 0.00000 0.00008 -0.00002 0.00005 1.93205 A53 2.10090 -0.00001 -0.00022 0.00007 -0.00016 2.10075 A54 2.25027 0.00001 0.00014 -0.00004 0.00010 2.25037 A55 1.99680 -0.00001 -0.00005 0.00002 -0.00003 1.99677 A56 2.07863 -0.00001 -0.00002 -0.00001 -0.00002 2.07860 A57 2.20774 0.00001 0.00007 -0.00001 0.00005 2.20779 A58 2.11623 0.00001 0.00005 -0.00002 0.00003 2.11626 A59 2.08748 -0.00000 -0.00001 0.00001 0.00000 2.08749 A60 2.07947 -0.00001 -0.00004 0.00001 -0.00003 2.07944 A61 2.10643 0.00001 0.00002 -0.00000 0.00002 2.10645 A62 2.10091 -0.00001 0.00004 -0.00003 0.00001 2.10092 A63 2.07581 0.00000 -0.00006 0.00003 -0.00003 2.07579 A64 2.08700 0.00001 -0.00000 0.00001 0.00001 2.08701 A65 2.10228 0.00000 -0.00004 0.00003 -0.00001 2.10228 A66 2.09389 -0.00001 0.00005 -0.00005 -0.00000 2.09389 A67 2.10023 -0.00002 0.00000 -0.00003 -0.00003 2.10020 A68 2.09082 0.00001 0.00002 0.00001 0.00003 2.09085 A69 2.09214 0.00001 -0.00003 0.00003 -0.00000 2.09213 A70 2.08721 0.00001 -0.00004 0.00005 0.00001 2.08722 A71 2.09340 -0.00001 0.00006 -0.00005 0.00001 2.09341 A72 2.10257 -0.00000 -0.00002 0.00000 -0.00002 2.10255 A73 2.10601 -0.00000 0.00006 -0.00005 0.00002 2.10603 A74 2.07841 -0.00000 0.00003 -0.00002 0.00001 2.07842 A75 2.09876 0.00001 -0.00010 0.00007 -0.00003 2.09873 A76 3.14175 -0.00001 0.00042 -0.00032 0.00010 3.14186 A77 3.14151 0.00000 -0.00001 0.00001 -0.00000 3.14151 D1 0.00865 -0.00000 -0.00010 0.00003 -0.00007 0.00859 D2 3.13728 0.00000 0.00002 0.00002 0.00005 3.13733 D3 -0.00980 0.00000 0.00011 -0.00002 0.00009 -0.00971 D4 3.12770 0.00000 0.00014 0.00000 0.00015 3.12784 D5 -0.90018 0.00001 0.00050 0.00008 0.00058 -0.89960 D6 1.64274 0.00001 0.00062 -0.00009 0.00054 1.64328 D7 2.86256 0.00000 0.00031 -0.00002 0.00030 2.86286 D8 -0.00677 0.00001 0.00002 0.00005 0.00007 -0.00670 D9 3.13454 0.00000 -0.00004 0.00008 0.00004 3.13457 D10 0.00545 -0.00001 0.00009 -0.00014 -0.00005 0.00539 D11 -3.13128 0.00000 -0.00003 0.00001 -0.00003 -3.13130 D12 -0.00145 0.00000 0.00017 -0.00015 0.00002 -0.00143 D13 3.13496 -0.00001 -0.00042 -0.00009 -0.00051 3.13445 D14 0.00519 -0.00001 -0.00012 0.00006 -0.00006 0.00513 D15 -3.13612 -0.00000 -0.00006 0.00004 -0.00002 -3.13615 D16 -0.00269 0.00000 -0.00017 0.00019 0.00003 -0.00267 D17 3.13428 -0.00000 -0.00005 0.00005 -0.00000 3.13428 D18 -3.13841 0.00001 0.00049 0.00013 0.00062 -3.13779 D19 -0.00144 0.00001 0.00061 -0.00002 0.00059 -0.00085 D20 -0.82570 -0.00000 -0.00057 0.00001 -0.00056 -0.82626 D21 -2.97873 0.00000 -0.00065 -0.00001 -0.00067 -2.97940 D22 1.22745 0.00000 -0.00048 -0.00015 -0.00063 1.22682 D23 2.30949 -0.00001 -0.00129 0.00009 -0.00121 2.30828 D24 0.15646 -0.00001 -0.00137 0.00006 -0.00132 0.15514 D25 -1.92054 -0.00001 -0.00120 -0.00008 -0.00128 -1.92182 D26 -0.00491 0.00000 0.00006 -0.00004 0.00003 -0.00488 D27 -3.13430 -0.00000 -0.00005 -0.00003 -0.00008 -3.13438 D28 -0.00298 0.00000 0.00002 0.00002 0.00004 -0.00294 D29 -3.13765 -0.00000 -0.00000 -0.00002 -0.00002 -3.13767 D30 1.20821 -0.00001 0.00038 -0.00032 0.00005 1.20826 D31 -1.29218 -0.00001 0.00028 -0.00012 0.00016 -1.29201 D32 -2.59638 0.00000 0.00044 -0.00016 0.00028 -2.59610 D33 -2.96622 -0.00001 0.00041 -0.00026 0.00015 -2.96607 D34 0.81658 -0.00001 0.00032 -0.00006 0.00026 0.81684 D35 -0.48762 0.00000 0.00047 -0.00010 0.00037 -0.48725 D36 -0.86396 -0.00000 0.00037 -0.00023 0.00014 -0.86382 D37 2.91883 -0.00000 0.00028 -0.00002 0.00026 2.91909 D38 1.61463 0.00001 0.00044 -0.00007 0.00037 1.61500 D39 -0.03994 -0.00000 -0.00080 0.00025 -0.00054 -0.04048 D40 -2.56060 -0.00000 0.00000 0.00019 0.00019 -2.56041 D41 2.45147 -0.00000 -0.00068 0.00004 -0.00063 2.45084 D42 -0.06919 -0.00000 0.00012 -0.00002 0.00011 -0.06909 D43 0.07379 0.00002 0.00030 0.00015 0.00045 0.07424 D44 2.66889 0.00001 0.00018 0.00009 0.00026 2.66915 D45 -2.39694 0.00001 0.00017 0.00005 0.00023 -2.39671 D46 0.19817 -0.00000 0.00005 -0.00001 0.00004 0.19820 D47 -2.87198 0.00000 0.00151 0.00003 0.00155 -2.87043 D48 0.28450 0.00000 0.00118 0.00022 0.00140 0.28591 D49 -0.28239 -0.00000 0.00069 0.00008 0.00077 -0.28162 D50 2.87409 -0.00000 0.00035 0.00027 0.00062 2.87471 D51 2.29699 0.00001 0.00159 0.00010 0.00170 2.29869 D52 -0.82971 0.00001 0.00126 0.00029 0.00155 -0.82816 D53 0.06481 -0.00000 -0.00212 0.00004 -0.00208 0.06273 D54 3.06840 -0.00000 -0.00167 0.00006 -0.00160 3.06680 D55 -2.48228 0.00000 -0.00126 0.00001 -0.00125 -2.48352 D56 0.52131 0.00000 -0.00080 0.00003 -0.00077 0.52055 D57 1.23243 -0.00001 -0.00228 0.00002 -0.00226 1.23017 D58 -2.04717 -0.00001 -0.00182 0.00004 -0.00178 -2.04895 D59 -0.20560 -0.00001 -0.00073 0.00004 -0.00069 -0.20629 D60 -2.55806 -0.00000 -0.00060 0.00002 -0.00058 -2.55864 D61 2.32162 0.00001 0.00027 0.00007 0.00034 2.32196 D62 -0.03084 0.00001 0.00040 0.00005 0.00045 -0.03039 D63 3.13399 0.00000 -0.00007 0.00006 -0.00001 3.13398 D64 -0.20979 0.00000 -0.00021 -0.00004 -0.00026 -0.21005 D65 -0.02259 0.00000 0.00026 -0.00013 0.00014 -0.02246 D66 2.91681 0.00000 0.00012 -0.00023 -0.00011 2.91670 D67 -2.83268 -0.00000 -0.00035 -0.00016 -0.00051 -2.83319 D68 0.50977 -0.00000 -0.00017 -0.00035 -0.00052 0.50925 D69 0.50697 -0.00000 -0.00017 -0.00007 -0.00024 0.50672 D70 -2.43377 -0.00000 0.00001 -0.00026 -0.00026 -2.43403 D71 -0.27135 0.00001 0.00005 0.00019 0.00024 -0.27111 D72 2.65426 0.00002 -0.00009 0.00038 0.00029 2.65456 D73 2.74577 -0.00001 0.00095 -0.00014 0.00081 2.74658 D74 -0.25220 -0.00001 0.00048 -0.00017 0.00031 -0.25189 D75 -0.11649 -0.00001 -0.00006 -0.00020 -0.00026 -0.11675 D76 3.01142 -0.00001 0.00008 -0.00021 -0.00014 3.01128 D77 1.20267 0.00000 0.00040 -0.00023 0.00017 1.20284 D78 -1.95261 0.00000 0.00053 -0.00024 0.00029 -1.95232 D79 -2.73354 -0.00000 0.00013 -0.00017 -0.00004 -2.73358 D80 0.39436 -0.00000 0.00027 -0.00018 0.00008 0.39445 D81 0.00944 -0.00000 -0.00010 0.00000 -0.00009 0.00935 D82 -3.13968 -0.00000 -0.00007 0.00005 -0.00002 -3.13970 D83 -3.12761 -0.00000 -0.00013 -0.00002 -0.00016 -3.12777 D84 0.00645 -0.00000 -0.00011 0.00002 -0.00009 0.00636 D85 -3.02196 -0.00000 -0.00077 -0.00024 -0.00101 -3.02298 D86 0.12055 -0.00001 -0.00075 -0.00029 -0.00105 0.11951 D87 0.12748 -0.00001 -0.00080 -0.00028 -0.00108 0.12639 D88 -3.01319 -0.00001 -0.00078 -0.00034 -0.00112 -3.01431 D89 -3.13363 -0.00000 -0.00002 -0.00007 -0.00009 -3.13372 D90 0.01639 -0.00000 -0.00006 -0.00008 -0.00014 0.01625 D91 0.00704 -0.00000 -0.00004 -0.00001 -0.00006 0.00698 D92 -3.12612 -0.00000 -0.00008 -0.00003 -0.00011 -3.12623 D93 3.13516 0.00000 0.00002 0.00006 0.00008 3.13524 D94 -0.00508 0.00000 0.00003 0.00003 0.00006 -0.00502 D95 -0.00553 0.00000 0.00003 0.00001 0.00004 -0.00548 D96 3.13742 0.00000 0.00005 -0.00002 0.00003 3.13744 D97 -0.00363 0.00000 0.00002 0.00001 0.00003 -0.00361 D98 -3.14108 0.00000 -0.00001 0.00001 0.00001 -3.14107 D99 3.12965 0.00000 0.00005 0.00003 0.00008 3.12972 D100 -0.00780 0.00000 0.00003 0.00003 0.00005 -0.00774 D101 -0.00135 0.00000 0.00001 0.00000 0.00002 -0.00134 D102 -3.14068 -0.00000 -0.00002 0.00001 -0.00000 -3.14068 D103 3.13611 0.00000 0.00004 0.00000 0.00004 3.13615 D104 -0.00322 0.00000 0.00001 0.00001 0.00002 -0.00320 D105 0.00284 -0.00000 -0.00002 -0.00001 -0.00003 0.00281 D106 -3.14007 -0.00000 -0.00000 -0.00000 -0.00001 -3.14008 D107 -3.14102 -0.00000 0.00001 -0.00002 -0.00001 -3.14103 D108 -0.00074 0.00000 0.00003 -0.00002 0.00001 -0.00073 D109 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D110 3.14087 0.00000 -0.00001 0.00003 0.00002 3.14089 D111 -3.13962 -0.00000 -0.00002 -0.00000 -0.00002 -3.13964 D112 0.00060 0.00000 -0.00003 0.00003 -0.00001 0.00060 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008773 0.000006 NO RMS Displacement 0.001193 0.000004 NO Predicted change in Energy=-1.600924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629422 5.306267 7.290966 2 9 0 -1.109426 7.937669 3.835300 3 9 0 3.897313 9.617465 3.885499 4 8 0 3.107073 5.624022 4.902108 5 1 0 3.248667 5.387618 3.963888 6 7 0 5.264845 7.451375 0.953707 7 7 0 4.346095 6.051386 2.458056 8 7 0 4.952008 7.082793 3.084533 9 7 0 2.052035 7.542279 8.479265 10 7 0 -0.385538 9.408303 15.450696 11 6 0 4.557161 6.318243 1.181803 12 6 0 5.491341 7.906613 2.174294 13 6 0 4.937822 7.166624 4.537010 14 6 0 3.536204 6.924954 5.063028 15 6 0 2.420422 8.007445 4.926154 16 6 0 1.063146 7.516855 4.591001 17 6 0 0.120603 8.371600 4.150192 18 6 0 0.354356 9.802031 4.254167 19 6 0 1.643552 10.185314 4.202285 20 6 0 2.665826 9.346117 4.365462 21 6 0 3.072331 7.576626 6.296174 22 6 0 2.289244 6.918805 7.362900 23 6 0 0.994150 5.527738 8.867495 24 6 0 1.317914 6.766508 9.349711 25 6 0 0.951571 7.318186 10.667844 26 6 0 0.330018 6.524224 11.641049 27 6 0 -0.017496 7.056952 12.872154 28 6 0 0.259931 8.401693 13.146484 29 6 0 0.885362 9.204242 12.186219 30 6 0 1.227061 8.660804 10.956875 31 6 0 -0.097630 8.959112 14.422892 32 1 0 4.187486 5.673713 0.397541 33 1 0 6.023483 8.807216 2.444358 34 1 0 0.829981 6.466709 4.716284 35 1 0 -0.474768 10.440738 4.553476 36 1 0 3.702036 8.367899 6.690684 37 1 0 0.422358 4.743139 9.340949 38 1 0 0.120375 5.478626 11.443754 39 1 0 -0.497739 6.439106 13.622347 40 1 0 1.098490 10.244361 12.405848 41 1 0 1.711133 9.272741 10.205213 42 1 0 5.327417 8.139922 4.824352 43 1 0 5.579365 6.381971 4.946985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134899 0.000000 3 F 5.943649 5.281256 0.000000 4 O 2.826847 4.926449 4.195898 0.000000 5 H 3.701084 5.050967 4.280011 0.977851 0.000000 6 N 7.614370 7.012231 3.893263 4.856446 4.169563 7 N 5.593973 5.934440 3.867289 2.773302 1.977995 8 N 5.647096 6.167289 2.859807 2.972436 2.558956 9 N 2.567178 5.631837 5.367880 4.193909 5.144232 10 N 9.352431 11.730482 12.334519 11.738477 12.701186 11 C 6.849644 6.463265 4.316276 4.052822 3.212198 12 C 6.917843 6.806616 2.897614 4.282047 3.818058 13 C 4.689425 6.136458 2.741122 2.421686 2.519241 14 C 3.349578 4.910680 2.960842 1.379302 1.911594 15 C 3.676191 3.695221 2.419986 2.480478 2.911261 16 C 3.535135 2.338426 3.597610 2.803077 3.115032 17 C 4.640825 1.341799 3.985697 4.127173 4.327082 18 C 5.573135 2.407064 3.566864 5.045100 5.286619 19 C 5.774534 3.572880 2.345686 4.841181 5.064693 20 C 5.094417 4.064151 1.349279 3.786380 4.021278 21 C 2.868122 4.865526 3.264502 2.399435 3.203500 22 C 1.743794 5.003300 4.686253 2.898415 3.849456 23 C 1.714078 5.962867 7.069265 4.494220 5.398875 24 C 2.543181 6.137779 6.681232 4.928239 5.885256 25 C 3.988810 7.163458 7.743660 6.384363 7.344846 26 C 4.700542 8.062229 9.079773 7.344095 8.291513 27 C 6.076751 9.145092 10.131235 8.679739 9.633884 28 C 6.763450 9.422771 10.023696 9.153765 10.116188 29 C 6.301694 8.678782 8.839941 8.415002 9.367955 30 C 4.985349 7.529870 7.619042 7.029701 7.981386 31 C 8.196973 10.684765 11.288475 10.584814 11.547470 32 H 7.361930 6.708275 5.272877 4.632589 3.698927 33 H 7.419840 7.319100 2.693324 4.967767 4.658565 34 H 2.935084 2.588659 4.475041 2.435118 2.753286 35 H 6.187427 2.680284 4.498784 6.012643 6.304411 36 H 3.745618 5.611460 3.077111 3.328941 4.064854 37 H 2.444698 6.547026 8.099154 5.261840 6.108696 38 H 4.421830 8.089986 9.408638 7.192679 8.108199 39 H 6.774549 9.919987 11.145611 9.471093 10.412829 40 H 7.129424 9.146039 8.990148 9.038145 9.973862 41 H 4.922644 7.093220 6.696043 6.586708 7.510814 42 H 5.271523 6.515526 2.260481 3.356446 3.554825 43 H 4.717355 6.956721 3.797957 2.586258 2.717972 6 7 8 9 10 6 N 0.000000 7 N 2.251031 0.000000 8 N 2.184981 1.350335 0.000000 9 N 8.183180 6.613655 6.141995 0.000000 10 N 15.681808 14.229053 13.668189 7.617392 0.000000 11 C 1.355298 1.320827 2.088258 7.811970 15.413633 12 C 1.322261 2.198631 1.340931 7.191260 14.596426 13 C 3.609444 2.432272 1.454963 4.900026 12.347949 14 C 4.489080 2.864424 2.438002 3.775516 11.377642 15 C 4.917345 3.691326 3.264273 3.602317 10.981886 16 C 5.557739 4.180288 4.192983 4.012125 11.117970 17 C 6.125974 5.108963 5.112644 4.812387 11.359239 18 C 6.366436 5.764316 5.468154 5.083311 11.227856 19 C 5.580452 5.237885 4.671284 5.044309 11.456340 20 C 4.688818 4.161341 3.462665 4.533646 11.497700 21 C 5.776223 4.322034 3.753891 2.409994 9.955761 22 C 7.086296 5.388928 5.041987 1.300483 8.874937 23 C 9.196046 7.251941 7.178126 2.308293 7.765363 24 C 9.302698 7.561493 7.249767 1.377835 6.863152 25 C 10.629512 8.973750 8.577034 2.459902 5.388147 26 C 11.808107 10.033933 9.741086 3.741478 4.831495 27 C 13.042549 11.336028 10.976984 4.880162 3.509015 28 C 13.214238 11.681745 11.180248 5.072787 2.596014 29 C 12.182847 10.796034 10.192098 4.226673 3.509079 30 C 10.854943 9.421643 8.850939 2.840816 4.832562 31 C 14.575609 13.090412 12.553000 6.477282 1.158035 32 H 2.151767 2.100837 3.128886 8.565393 16.169638 33 H 2.153109 3.226209 2.128737 7.334342 14.512123 34 H 5.898693 4.199423 4.475856 4.100035 11.196341 35 H 7.405253 6.848205 6.548548 5.495236 10.946383 36 H 6.016252 4.867873 4.027189 2.569664 9.722578 37 H 10.056344 8.030033 8.070592 3.351646 7.729519 38 H 11.848983 9.946232 9.787472 4.096116 5.635060 39 H 13.954444 12.175978 11.881060 5.845479 3.488780 40 H 12.502433 11.273267 10.570338 4.860921 3.488902 41 H 10.076537 8.794236 8.124237 2.467713 5.650620 42 H 3.931908 3.305198 2.070126 4.944056 12.131193 43 H 4.145940 2.797322 2.086494 5.124975 12.452578 11 12 13 14 15 11 C 0.000000 12 C 2.093000 0.000000 13 C 3.481676 2.537005 0.000000 14 C 4.058862 3.623672 1.516454 0.000000 15 C 4.630250 4.124735 2.682483 1.560605 0.000000 16 C 5.026673 5.059772 3.890847 2.586343 1.481623 17 C 5.719323 5.741534 4.980682 3.819997 2.454362 18 C 6.264165 5.857225 5.294670 4.365316 2.817931 19 C 5.706721 4.910265 4.480708 3.866905 2.422938 20 C 4.783394 3.854468 3.153028 2.665742 1.471951 21 C 5.472206 4.790657 2.596693 1.469865 1.577195 22 C 6.611361 6.176636 3.880984 2.616173 2.672093 23 C 8.508220 8.407301 6.082072 4.784164 4.870048 24 C 8.798203 8.378779 6.035388 4.829241 4.724755 25 C 10.197310 9.648635 7.314389 6.184571 5.966540 26 C 11.283040 10.870589 8.491873 7.328750 7.187458 27 C 12.575273 12.062895 9.697517 8.580715 8.365752 28 C 12.882567 12.165596 9.875784 8.846298 8.508642 29 C 11.954425 11.096736 8.892959 7.934858 7.516468 30 C 10.589108 9.792172 7.564191 6.563745 6.182280 31 C 14.281727 13.504537 11.238304 10.244492 9.870882 32 H 1.080345 3.137312 4.463966 4.874068 5.392324 33 H 3.152639 1.080369 2.872177 4.072702 4.447583 34 H 5.138723 5.501211 4.170897 2.766562 2.224279 35 H 7.326899 6.904835 6.325837 5.358010 3.800254 36 H 5.939705 4.879772 2.758358 2.181480 2.210436 37 H 9.281660 9.330761 7.024281 5.723370 5.842805 38 H 11.211497 10.984775 8.588378 7.380611 7.359637 39 H 13.428840 13.003099 10.612160 9.474739 9.305865 40 H 12.383699 11.377474 9.280709 8.418903 7.918152 41 H 9.912157 8.980642 6.853887 5.940122 5.474717 42 H 4.144873 2.665354 1.087041 2.177512 2.911792 43 H 3.901995 3.165455 1.093315 2.117264 3.552678 16 17 18 19 20 16 C 0.000000 17 C 1.346584 0.000000 18 C 2.416168 1.453129 0.000000 19 C 2.758377 2.368891 1.345965 0.000000 20 C 2.442468 2.733895 2.358630 1.332638 0.000000 21 C 2.635908 3.734959 4.063201 3.637449 2.650281 22 C 3.089403 4.139458 4.660580 4.590914 3.875344 23 C 4.716964 5.577058 6.321528 6.624116 6.135374 24 C 4.824236 5.571792 6.008945 6.187913 5.771826 25 C 6.081113 6.654319 6.903724 7.106526 6.838946 26 C 7.157232 7.718133 8.081499 8.394293 8.145749 27 C 8.364018 8.821564 9.052262 9.365488 9.208925 28 C 8.638541 8.997421 9.002398 9.224663 9.153503 29 C 7.782431 8.115164 7.972251 8.079639 8.022121 30 C 6.469919 6.902088 6.854948 6.937009 6.781329 31 C 10.004679 10.291801 10.213608 10.440120 10.437354 32 H 5.544707 6.156340 6.827112 6.426680 5.616618 33 H 5.556803 6.159840 6.033578 4.916631 3.905755 34 H 1.082990 2.110044 3.400609 3.841108 3.432840 35 H 3.303888 2.190533 1.088567 2.162372 3.331197 36 H 3.478030 4.390988 4.381816 3.705737 2.727141 37 H 5.537700 6.340405 7.174424 7.583828 7.139749 38 H 7.211340 7.846358 8.392660 8.769940 8.458074 39 H 9.228387 9.687032 9.989902 10.361311 10.205330 40 H 8.277221 8.521699 8.197518 8.221863 8.240825 41 H 5.917973 6.324959 6.126658 6.072273 5.917728 42 H 4.315863 5.255385 5.274377 4.259279 2.957964 43 H 4.670217 5.864434 6.283115 5.523643 4.196790 21 22 23 24 25 21 C 0.000000 22 C 1.477788 0.000000 23 C 3.889533 2.424075 0.000000 24 C 3.613635 2.216775 1.368176 0.000000 25 C 4.865790 3.587691 2.539443 1.475137 0.000000 26 C 6.098813 4.721950 3.021036 2.506964 1.401368 27 C 7.284271 5.974279 4.404454 3.778265 2.422049 28 C 7.450978 6.306101 5.206576 4.267159 2.792134 29 C 6.490347 5.518923 4.954034 3.765027 2.422201 30 C 5.128606 4.132729 3.773044 2.485878 1.400735 31 C 8.831958 7.726805 6.620329 5.705125 4.230113 32 H 6.297501 7.325968 9.053111 9.464142 10.892867 33 H 5.006010 6.457763 8.792375 8.601789 9.775849 34 H 2.959071 3.055883 4.259245 4.668683 6.013390 35 H 4.880783 5.285512 6.701197 6.302186 7.012151 36 H 1.085486 2.132540 4.487501 3.913938 4.948207 37 H 4.931700 3.483025 1.080139 2.212718 2.944756 38 H 6.293904 4.840607 2.720846 2.734549 2.162615 39 H 8.228740 6.868628 5.066058 4.653945 3.406225 40 H 6.952768 6.156991 5.897234 4.635039 3.406574 41 H 4.473282 3.735501 4.040866 2.677257 2.147381 42 H 2.751177 4.143169 6.476706 6.200101 7.346406 43 H 3.087513 4.117006 6.092972 6.139367 7.417628 26 27 28 29 30 26 C 0.000000 27 C 1.385708 0.000000 28 C 2.407516 1.400196 0.000000 29 C 2.790719 2.428274 1.399056 0.000000 30 C 2.416144 2.790978 2.407668 1.386856 0.000000 31 C 3.721588 2.455488 1.437980 2.455416 3.722509 32 H 11.917210 13.236737 13.616281 12.741334 11.366018 33 H 11.054715 12.177676 12.162175 11.020970 9.771901 34 H 6.943028 8.220999 8.668182 7.955947 6.626968 35 H 8.137595 8.992192 8.862126 7.850965 6.860606 36 H 6.267037 7.332399 7.316186 6.231696 4.940818 37 H 2.910542 4.244599 5.281430 5.311439 4.313568 38 H 1.084505 2.133178 3.385718 3.875136 3.404124 39 H 2.148946 1.084046 2.156909 3.409019 3.874999 40 H 3.874905 3.409171 2.155725 1.084209 2.150281 41 H 3.394620 3.874333 3.393492 2.147319 1.083415 42 H 8.605338 9.721525 9.747093 8.663817 7.395409 43 H 8.508018 9.725676 9.980353 9.077742 7.762372 31 32 33 34 35 31 C 0.000000 32 H 15.028857 0.000000 33 H 13.452747 4.168835 0.000000 34 H 10.064332 5.527498 6.132870 0.000000 35 H 9.987133 7.857031 7.024531 4.185902 0.000000 36 H 8.635627 6.862794 4.859362 3.970073 5.129329 37 H 6.623517 9.748164 9.769969 4.952209 7.495823 38 H 4.586565 11.772777 11.265670 6.836570 8.511914 39 H 2.674209 14.051073 13.156053 9.004530 9.912518 40 H 2.674143 13.214846 11.205009 8.571590 8.010834 41 H 4.599871 10.736655 8.890666 6.227245 6.171265 42 H 11.055957 5.194062 2.567910 4.799818 6.247597 43 H 11.342961 4.810031 3.513147 4.755740 7.299381 36 37 38 39 40 36 H 0.000000 37 H 5.560493 0.000000 38 H 6.615729 2.248094 0.000000 39 H 8.331044 4.696089 2.459848 0.000000 40 H 6.554591 6.333579 4.959291 4.302068 0.000000 41 H 4.139365 4.788026 4.296487 4.958368 2.482373 42 H 2.485364 7.483140 8.832455 10.687840 8.932613 43 H 3.241722 6.970467 8.533734 10.592278 9.520029 41 42 43 41 H 0.000000 42 H 6.581372 0.000000 43 H 7.139239 1.780143 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276858 0.0637728 0.0618702 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2863749878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000763 -0.000303 0.000180 Rot= 1.000000 0.000004 0.000002 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1791 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2309 1577. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364760 A.U. after 8 cycles NFock= 8 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 0.000011099 0.000032683 -0.000000516 2 9 0.000000894 0.000010296 -0.000001767 3 9 0.000015141 0.000013969 -0.000013037 4 8 -0.000015448 0.000059315 0.000043015 5 1 0.000015613 -0.000016816 -0.000057431 6 7 -0.000026647 -0.000037867 0.000077721 7 7 -0.000014014 -0.000004921 -0.000003896 8 7 0.000030199 -0.000004134 0.000037793 9 7 -0.000001907 -0.000016445 -0.000003593 10 7 0.000004995 -0.000019244 -0.000017294 11 6 0.000004790 0.000007295 -0.000055478 12 6 0.000006344 0.000044859 -0.000024014 13 6 -0.000007926 0.000008767 -0.000009059 14 6 0.000009930 -0.000059943 0.000000572 15 6 -0.000023348 0.000040085 -0.000012257 16 6 0.000014442 -0.000032414 -0.000001828 17 6 0.000004009 0.000028954 0.000015662 18 6 0.000006563 -0.000035838 -0.000005956 19 6 -0.000004043 0.000026014 0.000023976 20 6 -0.000017048 -0.000025568 0.000001326 21 6 -0.000003641 0.000007097 -0.000002613 22 6 0.000008972 -0.000016721 -0.000006378 23 6 -0.000010163 -0.000002328 0.000016487 24 6 0.000001517 0.000003159 -0.000006712 25 6 0.000000818 -0.000013792 0.000002886 26 6 -0.000005592 0.000017678 0.000016692 27 6 0.000013760 -0.000012663 -0.000036677 28 6 -0.000003532 0.000006860 0.000017802 29 6 -0.000002439 -0.000033430 -0.000012220 30 6 0.000004005 0.000010982 0.000008028 31 6 -0.000003424 0.000020211 0.000021078 32 1 -0.000002041 -0.000002489 -0.000005408 33 1 0.000003788 0.000007382 -0.000006129 34 1 -0.000005555 0.000001624 0.000001532 35 1 -0.000005987 0.000008174 -0.000011165 36 1 -0.000003249 0.000006004 0.000006133 37 1 -0.000002041 -0.000006453 0.000001792 38 1 -0.000003377 -0.000009374 -0.000007602 39 1 -0.000003084 -0.000002385 0.000006914 40 1 0.000000434 0.000004004 0.000006032 41 1 0.000000949 -0.000004146 -0.000003213 42 1 0.000003253 -0.000000869 -0.000000819 43 1 0.000002992 -0.000007574 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077721 RMS 0.000019307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060665 RMS 0.000010349 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= -1.90D-07 DEPred=-1.60D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.82D-03 DXMaxT set to 3.28D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00393 0.01021 0.01064 0.01148 Eigenvalues --- 0.01441 0.01477 0.01534 0.01695 0.01781 Eigenvalues --- 0.01788 0.01816 0.01858 0.01886 0.02037 Eigenvalues --- 0.02091 0.02104 0.02117 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02211 0.02213 Eigenvalues --- 0.02340 0.02371 0.02392 0.02490 0.02512 Eigenvalues --- 0.02524 0.02552 0.02611 0.02920 0.03372 Eigenvalues --- 0.03519 0.04672 0.05727 0.05835 0.06813 Eigenvalues --- 0.08336 0.08993 0.09181 0.11315 0.12721 Eigenvalues --- 0.12867 0.15723 0.15819 0.15983 0.15988 Eigenvalues --- 0.16000 0.16000 0.16007 0.16034 0.16064 Eigenvalues --- 0.16336 0.17812 0.17989 0.20434 0.20998 Eigenvalues --- 0.22014 0.22355 0.22966 0.23031 0.23443 Eigenvalues --- 0.23952 0.24082 0.24215 0.24585 0.24685 Eigenvalues --- 0.24998 0.25073 0.25891 0.26002 0.26562 Eigenvalues --- 0.29691 0.30061 0.30302 0.31582 0.33179 Eigenvalues --- 0.33368 0.34120 0.34435 0.34497 0.34947 Eigenvalues --- 0.35059 0.35123 0.35244 0.35288 0.35396 Eigenvalues --- 0.35439 0.35520 0.35603 0.35642 0.35705 Eigenvalues --- 0.35933 0.35967 0.37100 0.40037 0.41891 Eigenvalues --- 0.42496 0.43378 0.45662 0.46349 0.46405 Eigenvalues --- 0.46624 0.47710 0.47892 0.48640 0.49751 Eigenvalues --- 0.50455 0.51595 0.51759 0.53823 0.54400 Eigenvalues --- 0.55184 0.56519 0.57907 0.59443 0.61842 Eigenvalues --- 0.64196 0.67061 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.65962037D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99312 -1.14552 0.24201 -0.24461 0.15500 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00124490 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 -0.00002 -0.00010 -0.00001 -0.00010 3.29519 R2 3.23914 0.00001 0.00001 0.00001 0.00003 3.23917 R3 2.53563 -0.00000 0.00012 -0.00005 0.00007 2.53570 R4 2.54977 0.00002 -0.00005 0.00005 0.00000 2.54977 R5 1.84787 0.00006 0.00006 0.00004 0.00010 1.84797 R6 2.60650 -0.00004 -0.00011 -0.00002 -0.00014 2.60636 R7 2.56114 -0.00003 -0.00006 -0.00000 -0.00007 2.56108 R8 2.49871 -0.00002 0.00006 -0.00007 -0.00001 2.49870 R9 2.55176 0.00004 -0.00004 0.00005 0.00001 2.55177 R10 2.49600 0.00001 0.00005 -0.00002 0.00003 2.49603 R11 2.53399 0.00001 -0.00003 0.00005 0.00001 2.53400 R12 2.74948 -0.00002 -0.00000 -0.00003 -0.00003 2.74945 R13 2.45756 -0.00001 0.00001 -0.00001 0.00001 2.45757 R14 2.60373 0.00000 -0.00009 0.00005 -0.00004 2.60369 R15 2.18837 -0.00002 -0.00002 -0.00000 -0.00002 2.18835 R16 2.04156 0.00001 0.00001 -0.00000 0.00001 2.04157 R17 2.04160 0.00000 -0.00000 0.00001 0.00001 2.04161 R18 2.86568 -0.00000 -0.00010 0.00006 -0.00004 2.86565 R19 2.05421 -0.00000 -0.00000 -0.00001 -0.00002 2.05419 R20 2.06607 0.00001 0.00004 -0.00000 0.00004 2.06610 R21 2.94912 0.00002 0.00049 -0.00004 0.00045 2.94956 R22 2.77764 0.00001 -0.00004 0.00000 -0.00004 2.77760 R23 2.79986 -0.00000 -0.00011 0.00001 -0.00009 2.79977 R24 2.78158 0.00000 -0.00008 0.00004 -0.00004 2.78154 R25 2.98047 0.00001 -0.00006 0.00001 -0.00005 2.98042 R26 2.54467 0.00001 0.00002 0.00001 0.00003 2.54470 R27 2.04655 0.00000 -0.00001 0.00000 -0.00000 2.04655 R28 2.74602 -0.00002 -0.00019 0.00002 -0.00017 2.74585 R29 2.54351 -0.00000 0.00011 -0.00003 0.00008 2.54358 R30 2.05709 0.00001 0.00001 0.00000 0.00001 2.05710 R31 2.51832 0.00001 0.00011 -0.00004 0.00007 2.51839 R32 2.79262 0.00000 -0.00002 0.00002 0.00001 2.79262 R33 2.05127 0.00000 0.00003 -0.00000 0.00002 2.05130 R34 2.58548 -0.00001 0.00002 -0.00002 0.00000 2.58548 R35 2.04117 0.00001 -0.00000 0.00001 0.00001 2.04118 R36 2.78761 -0.00000 0.00002 -0.00001 0.00001 2.78761 R37 2.64820 -0.00001 -0.00001 -0.00000 -0.00001 2.64819 R38 2.64700 0.00000 -0.00006 0.00002 -0.00004 2.64696 R39 2.61861 -0.00002 0.00001 -0.00002 -0.00001 2.61860 R40 2.04942 0.00001 0.00001 0.00001 0.00002 2.04944 R41 2.64599 0.00001 -0.00003 0.00002 -0.00001 2.64598 R42 2.04855 0.00001 0.00001 0.00000 0.00001 2.04856 R43 2.64383 -0.00001 -0.00003 0.00001 -0.00003 2.64381 R44 2.71739 0.00000 0.00006 -0.00003 0.00004 2.71742 R45 2.62078 -0.00001 0.00005 -0.00003 0.00003 2.62080 R46 2.04886 0.00001 0.00000 0.00001 0.00001 2.04887 R47 2.04736 0.00000 0.00001 -0.00000 0.00001 2.04737 A1 1.55361 0.00001 -0.00006 0.00008 0.00002 1.55363 A2 1.87016 0.00000 0.00013 -0.00009 0.00005 1.87021 A3 1.79460 0.00006 -0.00002 0.00008 0.00007 1.79466 A4 1.79493 0.00001 0.00004 -0.00006 -0.00002 1.79491 A5 1.91220 -0.00000 -0.00003 0.00006 0.00003 1.91223 A6 2.09761 -0.00001 0.00006 -0.00011 -0.00005 2.09756 A7 2.27336 0.00002 -0.00003 0.00005 0.00001 2.27337 A8 1.94934 0.00001 -0.00003 0.00005 0.00002 1.94936 A9 1.99872 -0.00003 -0.00002 0.00000 -0.00002 1.99870 A10 2.15952 0.00002 -0.00005 0.00005 -0.00000 2.15952 A11 2.12495 0.00001 0.00006 -0.00005 0.00002 2.12497 A12 1.92431 -0.00003 0.00003 -0.00009 -0.00006 1.92425 A13 2.21696 0.00001 -0.00009 0.00004 -0.00005 2.21690 A14 2.14190 0.00002 0.00007 0.00005 0.00012 2.14202 A15 1.92422 -0.00002 -0.00002 0.00000 -0.00002 1.92420 A16 1.88807 0.00001 0.00002 -0.00000 0.00002 1.88809 A17 1.90421 0.00000 -0.00004 -0.00002 -0.00005 1.90415 A18 1.96304 0.00001 0.00003 0.00002 0.00005 1.96309 A19 1.87330 0.00001 0.00002 -0.00001 0.00000 1.87330 A20 1.91045 -0.00000 -0.00002 0.00001 -0.00001 1.91044 A21 1.97948 -0.00000 0.00002 -0.00002 -0.00000 1.97948 A22 2.00595 -0.00001 -0.00007 -0.00006 -0.00012 2.00582 A23 2.00188 0.00001 0.00001 0.00003 0.00003 2.00191 A24 2.11749 0.00001 -0.00000 0.00010 0.00010 2.11758 A25 2.10836 -0.00000 0.00011 -0.00004 0.00007 2.10843 A26 2.03211 -0.00001 -0.00022 -0.00002 -0.00025 2.03187 A27 2.14723 0.00001 -0.00018 0.00010 -0.00009 2.14715 A28 1.94733 0.00000 0.00011 -0.00001 0.00010 1.94742 A29 2.07681 -0.00000 0.00021 -0.00005 0.00016 2.07697 A30 2.10644 -0.00000 0.00006 -0.00001 0.00006 2.10649 A31 2.10027 -0.00001 -0.00008 0.00001 -0.00007 2.10020 A32 2.08534 0.00001 0.00011 -0.00001 0.00010 2.08544 A33 2.09748 0.00000 -0.00003 -0.00001 -0.00003 2.09745 A34 2.10970 0.00000 -0.00016 0.00007 -0.00009 2.10961 A35 2.07441 -0.00002 -0.00002 -0.00002 -0.00004 2.07437 A36 2.08153 0.00001 0.00015 -0.00001 0.00014 2.08167 A37 2.01710 0.00001 0.00018 -0.00002 0.00016 2.01726 A38 2.06545 -0.00000 0.00002 -0.00002 0.00000 2.06545 A39 2.18103 -0.00000 -0.00019 0.00007 -0.00012 2.18091 A40 2.15401 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0.00003 2.11629 A59 2.08749 -0.00000 0.00000 -0.00001 -0.00001 2.08748 A60 2.07944 -0.00000 -0.00003 0.00001 -0.00002 2.07941 A61 2.10645 0.00000 0.00002 -0.00000 0.00002 2.10647 A62 2.10092 -0.00001 -0.00000 -0.00002 -0.00002 2.10090 A63 2.07579 0.00000 -0.00002 0.00002 0.00000 2.07579 A64 2.08701 0.00001 0.00002 0.00001 0.00003 2.08704 A65 2.10228 0.00000 -0.00000 0.00002 0.00002 2.10229 A66 2.09389 -0.00001 -0.00002 -0.00002 -0.00004 2.09385 A67 2.10020 -0.00001 -0.00004 -0.00002 -0.00006 2.10014 A68 2.09085 0.00001 0.00003 0.00000 0.00004 2.09089 A69 2.09213 0.00000 0.00000 0.00002 0.00002 2.09215 A70 2.08722 0.00001 0.00002 0.00002 0.00004 2.08727 A71 2.09341 -0.00001 -0.00000 -0.00003 -0.00003 2.09338 A72 2.10255 -0.00000 -0.00002 0.00001 -0.00001 2.10254 A73 2.10603 -0.00000 0.00001 -0.00001 -0.00001 2.10602 A74 2.07842 -0.00000 0.00001 -0.00002 -0.00001 2.07841 A75 2.09873 0.00001 -0.00002 0.00003 0.00002 2.09875 A76 3.14186 -0.00001 0.00005 -0.00008 -0.00003 3.14182 A77 3.14151 0.00000 0.00018 -0.00042 -0.00024 3.14127 D1 0.00859 0.00000 -0.00008 0.00016 0.00008 0.00866 D2 3.13733 0.00000 0.00003 0.00011 0.00015 3.13747 D3 -0.00971 -0.00000 0.00010 -0.00017 -0.00007 -0.00979 D4 3.12784 0.00000 0.00013 -0.00001 0.00012 3.12796 D5 -0.89960 0.00001 0.00049 0.00023 0.00072 -0.89888 D6 1.64328 0.00001 0.00042 0.00030 0.00071 1.64399 D7 2.86286 0.00000 0.00025 0.00030 0.00055 2.86341 D8 -0.00670 0.00000 0.00012 -0.00024 -0.00012 -0.00682 D9 3.13457 -0.00000 0.00004 -0.00009 -0.00005 3.13452 D10 0.00539 0.00000 -0.00008 0.00037 0.00029 0.00568 D11 -3.13130 0.00000 -0.00001 0.00003 0.00001 -3.13129 D12 -0.00143 0.00000 0.00004 0.00023 0.00027 -0.00116 D13 3.13445 -0.00000 -0.00046 0.00009 -0.00036 3.13409 D14 0.00513 -0.00000 -0.00010 0.00001 -0.00009 0.00504 D15 -3.13615 -0.00000 -0.00002 -0.00014 -0.00016 -3.13631 D16 -0.00267 -0.00000 0.00003 -0.00040 -0.00037 -0.00304 D17 3.13428 -0.00000 -0.00004 -0.00007 -0.00010 3.13417 D18 -3.13779 0.00000 0.00060 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-0.00000 -0.00002 0.00001 -0.00001 -0.86383 D37 2.91909 0.00000 0.00008 0.00000 0.00008 2.91918 D38 1.61500 0.00000 0.00019 -0.00004 0.00015 1.61515 D39 -0.04048 0.00001 -0.00036 0.00010 -0.00026 -0.04074 D40 -2.56041 0.00000 0.00013 0.00000 0.00013 -2.56028 D41 2.45084 0.00000 -0.00043 0.00012 -0.00031 2.45053 D42 -0.06909 -0.00000 0.00005 0.00002 0.00008 -0.06901 D43 0.07424 0.00001 0.00036 0.00011 0.00047 0.07471 D44 2.66915 0.00001 0.00022 0.00002 0.00024 2.66939 D45 -2.39671 0.00001 0.00014 0.00018 0.00032 -2.39639 D46 0.19820 0.00000 0.00001 0.00008 0.00009 0.19829 D47 -2.87043 -0.00000 0.00104 -0.00018 0.00086 -2.86957 D48 0.28591 -0.00000 0.00096 -0.00017 0.00079 0.28670 D49 -0.28162 0.00000 0.00052 -0.00006 0.00046 -0.28116 D50 2.87471 0.00000 0.00044 -0.00004 0.00040 2.87511 D51 2.29869 0.00000 0.00117 -0.00017 0.00100 2.29969 D52 -0.82816 0.00000 0.00109 -0.00016 0.00094 -0.82723 D53 0.06273 0.00000 -0.00137 0.00026 -0.00111 0.06162 D54 3.06680 -0.00000 -0.00100 0.00013 -0.00087 3.06592 D55 -2.48352 0.00000 -0.00080 0.00017 -0.00063 -2.48415 D56 0.52055 0.00000 -0.00044 0.00004 -0.00040 0.52015 D57 1.23017 0.00000 -0.00152 0.00030 -0.00122 1.22895 D58 -2.04895 -0.00000 -0.00116 0.00017 -0.00098 -2.04993 D59 -0.20629 -0.00001 -0.00049 0.00002 -0.00047 -0.20676 D60 -2.55864 -0.00000 -0.00039 -0.00001 -0.00040 -2.55905 D61 2.32196 -0.00000 0.00024 -0.00010 0.00014 2.32210 D62 -0.03039 -0.00000 0.00034 -0.00014 0.00020 -0.03019 D63 3.13398 -0.00000 0.00004 -0.00017 -0.00013 3.13385 D64 -0.21005 0.00000 -0.00014 0.00005 -0.00009 -0.21014 D65 -0.02246 -0.00000 0.00012 -0.00018 -0.00006 -0.02252 D66 2.91670 -0.00000 -0.00006 0.00003 -0.00002 2.91668 D67 -2.83319 0.00000 -0.00049 0.00020 -0.00030 -2.83348 D68 0.50925 -0.00000 -0.00054 0.00003 -0.00051 0.50873 D69 0.50672 -0.00000 -0.00030 -0.00003 -0.00033 0.50640 D70 -2.43403 -0.00001 -0.00035 -0.00020 -0.00055 -2.43458 D71 -0.27111 0.00001 0.00039 0.00002 0.00041 -0.27071 D72 2.65456 0.00002 0.00047 0.00019 0.00066 2.65522 D73 2.74658 -0.00001 0.00039 -0.00016 0.00024 2.74681 D74 -0.25189 -0.00001 0.00001 -0.00003 -0.00002 -0.25191 D75 -0.11675 -0.00000 -0.00030 -0.00034 -0.00064 -0.11739 D76 3.01128 -0.00000 -0.00018 -0.00039 -0.00057 3.01071 D77 1.20284 -0.00000 0.00003 -0.00035 -0.00032 1.20252 D78 -1.95232 -0.00000 0.00015 -0.00040 -0.00025 -1.95256 D79 -2.73358 -0.00000 -0.00014 -0.00027 -0.00041 -2.73400 D80 0.39445 -0.00000 -0.00003 -0.00032 -0.00034 0.39411 D81 0.00935 0.00000 -0.00010 0.00016 0.00006 0.00941 D82 -3.13970 0.00000 -0.00003 0.00013 0.00009 -3.13961 D83 -3.12777 -0.00000 -0.00013 -0.00002 -0.00015 -3.12792 D84 0.00636 -0.00000 -0.00007 -0.00005 -0.00011 0.00625 D85 -3.02298 -0.00001 -0.00080 -0.00039 -0.00119 -3.02417 D86 0.11951 -0.00000 -0.00084 -0.00032 -0.00116 0.11835 D87 0.12639 -0.00001 -0.00087 -0.00036 -0.00123 0.12516 D88 -3.01431 -0.00001 -0.00090 -0.00029 -0.00120 -3.01551 D89 -3.13372 -0.00000 -0.00008 0.00003 -0.00005 -3.13378 D90 0.01625 -0.00000 -0.00012 -0.00002 -0.00014 0.01611 D91 0.00698 -0.00000 -0.00005 -0.00004 -0.00009 0.00689 D92 -3.12623 -0.00000 -0.00008 -0.00009 -0.00017 -3.12640 D93 3.13524 0.00000 0.00007 -0.00003 0.00003 3.13527 D94 -0.00502 -0.00000 0.00005 -0.00002 0.00003 -0.00499 D95 -0.00548 0.00000 0.00004 0.00003 0.00007 -0.00541 D96 3.13744 0.00000 0.00002 0.00004 0.00006 3.13751 D97 -0.00361 0.00000 0.00003 0.00002 0.00005 -0.00356 D98 -3.14107 -0.00000 0.00001 -0.00001 -0.00000 -3.14107 D99 3.12972 0.00000 0.00006 0.00007 0.00013 3.12985 D100 -0.00774 0.00000 0.00004 0.00004 0.00008 -0.00766 D101 -0.00134 -0.00000 0.00001 0.00001 0.00002 -0.00132 D102 -3.14068 -0.00000 -0.00001 0.00000 -0.00000 -3.14069 D103 3.13615 0.00000 0.00003 0.00004 0.00006 3.13621 D104 -0.00320 0.00000 0.00001 0.00003 0.00004 -0.00316 D105 0.00281 -0.00000 -0.00002 -0.00002 -0.00004 0.00277 D106 -3.14008 -0.00000 -0.00001 -0.00003 -0.00003 -3.14011 D107 -3.14103 0.00000 -0.00000 -0.00001 -0.00002 -3.14104 D108 -0.00073 -0.00000 0.00001 -0.00002 -0.00001 -0.00074 D109 0.00064 -0.00000 -0.00000 -0.00001 -0.00001 0.00064 D110 3.14089 -0.00000 0.00002 -0.00002 -0.00000 3.14089 D111 -3.13964 0.00000 -0.00002 0.00000 -0.00001 -3.13966 D112 0.00060 0.00000 0.00000 -0.00001 -0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.007439 0.000006 NO RMS Displacement 0.001245 0.000004 NO Predicted change in Energy=-7.962691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628931 5.306505 7.290965 2 9 0 -1.109017 7.936440 3.832901 3 9 0 3.897284 9.617989 3.886723 4 8 0 3.107007 5.624261 4.902226 5 1 0 3.249361 5.387613 3.964129 6 7 0 5.264234 7.451951 0.954197 7 7 0 4.346920 6.051099 2.458578 8 7 0 4.952160 7.082932 3.085012 9 7 0 2.051885 7.542298 8.479443 10 7 0 -0.384356 9.408055 15.451433 11 6 0 4.557567 6.318226 1.182295 12 6 0 5.490426 7.907430 2.174745 13 6 0 4.937744 7.166835 4.537466 14 6 0 3.536064 6.925127 5.063247 15 6 0 2.419984 8.007623 4.926170 16 6 0 1.063076 7.516549 4.590449 17 6 0 0.120694 8.370891 4.148471 18 6 0 0.353930 9.801369 4.251729 19 6 0 1.643054 10.185189 4.200966 20 6 0 2.665376 9.346229 4.365376 21 6 0 3.071832 7.576855 6.296205 22 6 0 2.288891 6.918924 7.362975 23 6 0 0.993760 5.527891 8.867564 24 6 0 1.317756 6.766561 9.349881 25 6 0 0.951686 7.318157 10.668127 26 6 0 0.328846 6.524607 11.640835 27 6 0 -0.018327 7.057258 12.872064 28 6 0 0.260683 8.401532 13.147050 29 6 0 0.887336 9.203661 12.187251 30 6 0 1.228712 8.660306 10.957765 31 6 0 -0.096524 8.958894 14.423605 32 1 0 4.188382 5.673410 0.398029 33 1 0 6.021806 8.808526 2.444681 34 1 0 0.829963 6.466445 4.716158 35 1 0 -0.475741 10.440076 4.549539 36 1 0 3.701356 8.368293 6.690706 37 1 0 0.422022 4.743216 9.340967 38 1 0 0.117848 5.479371 11.443010 39 1 0 -0.499573 6.439721 13.621877 40 1 0 1.101673 10.243438 12.407353 41 1 0 1.713727 9.271951 10.206466 42 1 0 5.327309 8.140125 4.824839 43 1 0 5.579251 6.382175 4.947533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135282 0.000000 3 F 5.943331 5.281435 0.000000 4 O 2.826968 4.925900 4.195909 0.000000 5 H 3.701379 5.050664 4.280406 0.977902 0.000000 6 N 7.613999 7.009993 3.893582 4.856028 4.169040 7 N 5.594091 5.933846 3.868395 2.773264 1.977760 8 N 5.647086 6.166497 2.860423 2.972302 2.558609 9 N 2.567127 5.633560 5.367221 4.193880 5.144383 10 N 9.352501 11.733757 12.333654 11.738504 12.701418 11 C 6.849550 6.461773 4.317215 4.052604 3.211860 12 C 6.917489 6.804628 2.897409 4.281670 3.817557 13 C 4.689437 6.136124 2.741200 2.421607 2.518925 14 C 3.349600 4.910528 2.960776 1.379229 1.911599 15 C 3.676148 3.695152 2.419947 2.480523 2.911674 16 C 3.535149 2.338412 3.597780 2.802788 3.115203 17 C 4.641176 1.341835 3.985775 4.126766 4.326950 18 C 5.573723 2.406988 3.566822 5.044880 5.286538 19 C 5.774933 3.572988 2.345638 4.841177 5.064884 20 C 5.094375 4.064120 1.349282 3.786330 4.021527 21 C 2.868100 4.865867 3.263924 2.399382 3.203572 22 C 1.743739 5.004252 4.685746 2.898405 3.849620 23 C 1.714094 5.964110 7.068814 4.494330 5.399174 24 C 2.543173 6.139618 6.680621 4.928276 5.885484 25 C 3.988813 7.165827 7.742946 6.384380 7.345060 26 C 4.700571 8.063780 9.079043 7.344226 8.291802 27 C 6.076781 9.147078 10.130434 8.679833 9.634148 28 C 6.763507 9.425802 10.022888 9.153792 10.116419 29 C 6.301699 8.682536 8.839130 8.414905 9.368091 30 C 4.985336 7.533435 7.618272 7.029589 7.981509 31 C 8.197054 10.688010 11.287638 10.584849 11.547711 32 H 7.361927 6.706869 5.274033 4.632449 3.698717 33 H 7.419432 7.316853 2.692268 4.967406 4.658092 34 H 2.934867 2.588565 4.475338 2.434918 2.753709 35 H 6.188587 2.680075 4.498722 6.012699 6.304480 36 H 3.745637 5.611883 3.076109 3.328908 4.064847 37 H 2.444675 6.548248 8.098743 5.261921 6.108968 38 H 4.421847 8.090497 9.407963 7.192908 8.108542 39 H 6.774596 9.921473 11.144818 9.471257 10.413142 40 H 7.129427 9.150443 8.989313 9.037980 9.973947 41 H 4.922611 7.097451 6.695284 6.586489 7.510861 42 H 5.271544 6.515498 2.260334 3.356382 3.554576 43 H 4.717390 6.956370 3.798003 2.586209 2.717467 6 7 8 9 10 6 N 0.000000 7 N 2.251002 0.000000 8 N 2.184934 1.350339 0.000000 9 N 8.182705 6.613749 6.141864 0.000000 10 N 15.681287 14.229140 13.667954 7.617412 0.000000 11 C 1.355264 1.320843 2.088256 7.811861 15.413564 12 C 1.322256 2.198666 1.340937 7.190695 14.595731 13 C 3.609390 2.432224 1.454946 4.899830 12.347570 14 C 4.488697 2.864562 2.437959 3.775458 11.377567 15 C 4.916818 3.691894 3.264480 3.602468 10.982108 16 C 5.556638 4.180437 4.192772 4.012815 11.119075 17 C 6.124038 5.108636 5.112030 4.813874 11.361678 18 C 6.364320 5.764017 5.467618 5.085274 11.230901 19 C 5.578982 5.238082 4.671138 5.045531 11.458069 20 C 4.688122 4.161893 3.462835 4.533882 11.498059 21 C 5.775748 4.322171 3.753845 2.409982 9.955739 22 C 7.085846 5.389037 5.041911 1.300487 8.874975 23 C 9.195669 7.252071 7.178091 2.308268 7.765450 24 C 9.302255 7.561599 7.249659 1.377815 6.863207 25 C 10.629036 8.973837 8.576873 2.459881 5.388200 26 C 11.807720 10.034091 9.741091 3.741518 4.831520 27 C 13.042115 11.336156 10.976920 4.880180 3.509041 28 C 13.213738 11.681837 11.180038 5.072794 2.596025 29 C 12.182250 10.796039 10.191714 4.226599 3.509111 30 C 10.854351 9.421644 8.850560 2.840711 4.832615 31 C 14.575100 13.090506 12.552773 6.477304 1.158026 32 H 2.151740 2.100867 3.128895 8.565431 16.169801 33 H 2.153080 3.226273 2.128812 7.333618 14.511166 34 H 5.897993 4.199782 4.475846 4.100350 11.197043 35 H 7.402884 6.847868 6.548081 5.498195 10.951014 36 H 6.015796 4.867962 4.027120 2.569553 9.722370 37 H 10.055952 8.030110 8.070526 3.351647 7.729732 38 H 11.848694 9.946454 9.787651 4.096205 5.635088 39 H 13.954074 12.176156 11.881104 5.845532 3.488776 40 H 12.501763 11.273219 10.569819 4.860816 3.488921 41 H 10.075862 8.794167 8.123692 2.467521 5.650677 42 H 3.931848 3.305206 2.070118 4.943878 12.130757 43 H 4.146129 2.796990 2.086453 5.124704 12.452007 11 12 13 14 15 11 C 0.000000 12 C 2.093025 0.000000 13 C 3.481644 2.537003 0.000000 14 C 4.058767 3.623243 1.516435 0.000000 15 C 4.630327 4.124074 2.682747 1.560841 0.000000 16 C 5.026227 5.058640 3.890779 2.586308 1.481574 17 C 5.718171 5.739722 4.980465 3.819922 2.454284 18 C 6.262929 5.855293 5.294692 4.365467 2.817973 19 C 5.706151 4.908770 4.480923 3.867172 2.423083 20 C 4.783429 3.853558 3.153257 2.665869 1.471928 21 C 5.472077 4.790126 2.596710 1.469845 1.577169 22 C 6.611243 6.176140 3.880900 2.616148 2.672166 23 C 8.508155 8.406904 6.082014 4.784183 4.870090 24 C 8.798116 8.378265 6.035219 4.829209 4.724866 25 C 10.197218 9.648054 7.314134 6.184510 5.966686 26 C 11.282984 10.870187 8.491893 7.328801 7.187415 27 C 12.575201 12.062412 9.697431 8.580721 8.365751 28 C 12.882497 12.164942 9.875440 8.846228 8.508855 29 C 11.954304 11.095896 8.892338 7.934665 7.516836 30 C 10.588977 9.791346 7.563572 6.563540 6.182659 31 C 14.281666 13.503856 11.237930 10.244423 9.871119 32 H 1.080350 3.137337 4.463944 4.874072 5.392573 33 H 3.152651 1.080372 2.872297 4.072222 4.446612 34 H 5.138598 5.500466 4.170892 2.766558 2.224298 35 H 7.325447 6.902831 6.326141 5.358483 3.800512 36 H 5.939568 4.879249 2.758369 2.181438 2.210337 37 H 9.281558 9.330365 7.024194 5.723363 5.842829 38 H 11.211470 10.984571 8.588683 7.380771 7.359422 39 H 13.428798 13.002733 10.612240 9.474816 9.305775 40 H 12.383554 11.376482 9.279873 8.418630 7.918643 41 H 9.911993 8.979639 6.852983 5.939798 5.475295 42 H 4.144870 2.665286 1.087032 2.177525 2.912106 43 H 3.901916 3.165856 1.093334 2.117263 3.552958 16 17 18 19 20 16 C 0.000000 17 C 1.346599 0.000000 18 C 2.416200 1.453041 0.000000 19 C 2.758570 2.368969 1.346007 0.000000 20 C 2.442489 2.733813 2.358569 1.332676 0.000000 21 C 2.635971 3.735300 4.063906 3.637972 2.650281 22 C 3.089771 4.140329 4.661804 4.591720 3.875455 23 C 4.717338 5.578058 6.322810 6.624888 6.135446 24 C 4.824888 5.573284 6.010838 6.189036 5.772006 25 C 6.081936 6.656178 6.906072 7.107886 6.839187 26 C 7.157583 7.719301 8.083112 8.395157 8.145749 27 C 8.364540 8.823040 9.054220 9.366541 9.208984 28 C 8.639586 8.999719 9.005275 9.226310 9.153841 29 C 7.783870 8.118080 7.975857 8.081786 8.022686 30 C 6.471347 6.904922 6.858440 6.939113 6.781894 31 C 10.005798 10.294236 10.216640 10.441852 10.437724 32 H 5.544464 6.155348 6.825985 6.426287 5.616848 33 H 5.555406 6.157723 6.031250 4.914591 3.904333 34 H 1.082988 2.110035 3.400591 3.841301 3.432920 35 H 3.304034 2.190460 1.088573 2.162351 3.331220 36 H 3.478085 4.391367 4.382645 3.706282 2.727045 37 H 5.538028 6.341360 7.175646 7.584564 7.139809 38 H 7.211182 7.846731 8.393445 8.770301 8.457860 39 H 9.228658 9.688114 9.991437 10.362092 10.205268 40 H 8.278973 8.525132 8.201753 8.224431 8.241574 41 H 5.919835 6.328425 6.130924 6.074952 5.918572 42 H 4.315955 5.255432 5.274721 4.259722 2.958324 43 H 4.670135 5.864243 6.283233 5.523941 4.197046 21 22 23 24 25 21 C 0.000000 22 C 1.477792 0.000000 23 C 3.889540 2.424072 0.000000 24 C 3.613626 2.216779 1.368177 0.000000 25 C 4.865763 3.587692 2.539459 1.475140 0.000000 26 C 6.098875 4.722007 3.021024 2.506982 1.401361 27 C 7.284297 5.974316 4.404465 3.778280 2.422051 28 C 7.450955 6.306130 5.206651 4.267203 2.792175 29 C 6.490219 5.518878 4.954083 3.765022 2.422190 30 C 5.128460 4.132663 3.773085 2.485858 1.400713 31 C 8.831939 7.726847 6.620430 5.705189 4.230174 32 H 6.297480 7.325971 9.053165 9.464202 10.892948 33 H 5.005357 6.457156 8.791884 8.601133 9.775090 34 H 2.958975 3.055953 4.259329 4.668983 6.013832 35 H 4.882023 5.287450 6.703308 6.305127 7.015771 36 H 1.085499 2.132528 4.487501 3.913860 4.948065 37 H 4.931692 3.483010 1.080144 2.212769 2.944863 38 H 6.294050 4.840705 2.720754 2.734561 2.162605 39 H 8.228820 6.868698 5.066061 4.653972 3.406235 40 H 6.952577 6.156917 5.897299 4.635029 3.406563 41 H 4.473025 3.735371 4.040916 2.677221 2.147359 42 H 2.751248 4.143121 6.476653 6.199935 7.346137 43 H 3.087609 4.116908 6.092879 6.139117 7.417251 26 27 28 29 30 26 C 0.000000 27 C 1.385702 0.000000 28 C 2.407525 1.400191 0.000000 29 C 2.790666 2.428217 1.399042 0.000000 30 C 2.416103 2.790951 2.407698 1.386870 0.000000 31 C 3.721626 2.455527 1.437999 2.455437 3.722559 32 H 11.917267 13.236804 13.616424 12.741481 11.366144 33 H 11.054200 12.177046 12.161286 11.019827 9.770789 34 H 6.943030 8.221159 8.668828 7.956939 6.627948 35 H 8.140316 8.995393 8.866520 7.856293 6.865719 36 H 6.267119 7.332396 7.315990 6.231256 4.940347 37 H 2.910572 4.244684 5.281626 5.311631 4.313743 38 H 1.084515 2.133182 3.385731 3.875092 3.404090 39 H 2.148956 1.084052 2.156885 3.408964 3.874978 40 H 3.874857 3.409120 2.155698 1.084214 2.150291 41 H 3.394585 3.874311 3.393523 2.147345 1.083420 42 H 8.605366 9.721433 9.746703 8.663116 7.394719 43 H 8.508075 9.725575 9.979832 9.076804 7.761441 31 32 33 34 35 31 C 0.000000 32 H 15.029025 0.000000 33 H 13.451810 4.168834 0.000000 34 H 10.065049 5.527578 6.131899 0.000000 35 H 9.991740 7.855583 7.022144 4.185973 0.000000 36 H 8.635416 6.862753 4.858706 3.969983 5.130791 37 H 6.623748 9.748173 9.769498 4.952252 7.497865 38 H 4.586608 11.772787 11.265430 6.836078 8.513570 39 H 2.674219 14.051132 13.155582 9.004455 9.915176 40 H 2.674136 13.215021 11.203638 8.572863 8.016990 41 H 4.599920 10.736799 8.889298 6.228595 6.177306 42 H 11.055526 5.194081 2.567924 4.799910 6.248275 43 H 11.342391 4.809870 3.513873 4.755668 7.299855 36 37 38 39 40 36 H 0.000000 37 H 5.560495 0.000000 38 H 6.616025 2.247895 0.000000 39 H 8.331165 4.696132 2.459866 0.000000 40 H 6.553973 6.333805 4.959254 4.302013 0.000000 41 H 4.138579 4.788218 4.296456 4.958352 2.482397 42 H 2.485406 7.483064 8.832796 10.687928 8.931653 43 H 3.241884 6.970327 8.534237 10.592434 9.518769 41 42 43 41 H 0.000000 42 H 6.580344 0.000000 43 H 7.137890 1.780146 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276410 0.0637682 0.0618701 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2597781358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000408 -0.000258 0.000156 Rot= 1.000000 0.000004 -0.000005 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2851 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1791 1300. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364771 A.U. after 7 cycles NFock= 7 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 -0.000003007 0.000015908 -0.000000807 2 9 0.000016614 0.000016942 0.000003419 3 9 0.000024351 0.000001108 -0.000011019 4 8 -0.000011143 0.000015601 0.000008658 5 1 0.000003873 -0.000006828 -0.000021036 6 7 -0.000034014 -0.000002668 0.000049552 7 7 0.000011287 -0.000007759 -0.000014659 8 7 -0.000006751 0.000032477 0.000044284 9 7 0.000003385 -0.000002742 -0.000009095 10 7 0.000008854 -0.000012716 0.000003415 11 6 -0.000000989 -0.000013502 -0.000041268 12 6 0.000035801 0.000007519 -0.000030571 13 6 0.000006741 0.000008488 -0.000012904 14 6 -0.000014759 -0.000009643 0.000019703 15 6 0.000008568 0.000011260 -0.000028078 16 6 0.000013671 -0.000009025 0.000002147 17 6 -0.000028430 -0.000005102 -0.000001101 18 6 0.000007252 -0.000007956 0.000001266 19 6 0.000004852 0.000020076 0.000011393 20 6 -0.000028101 -0.000026342 0.000014003 21 6 0.000006842 0.000004307 0.000002931 22 6 0.000009444 0.000003521 -0.000001959 23 6 -0.000002124 -0.000014383 0.000005842 24 6 -0.000005910 -0.000002792 -0.000001212 25 6 -0.000002297 -0.000018087 -0.000001982 26 6 -0.000009350 0.000001260 0.000016070 27 6 0.000006034 -0.000022456 -0.000022451 28 6 0.000003370 0.000007645 0.000022182 29 6 0.000006957 -0.000015157 -0.000019281 30 6 0.000004711 0.000029036 0.000017284 31 6 -0.000012129 0.000007609 -0.000016421 32 1 -0.000003224 -0.000000126 -0.000000688 33 1 0.000000331 0.000001177 0.000002415 34 1 -0.000000466 0.000002007 0.000001158 35 1 -0.000007272 0.000000711 -0.000004044 36 1 -0.000003839 -0.000001535 0.000004931 37 1 0.000000076 -0.000001313 0.000003728 38 1 -0.000002948 -0.000003146 -0.000003254 39 1 -0.000001332 -0.000003904 0.000001853 40 1 0.000001196 0.000001536 0.000003355 41 1 -0.000001327 -0.000004338 0.000002248 42 1 0.000001858 0.000002095 0.000001457 43 1 -0.000006654 0.000001238 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049552 RMS 0.000013887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037624 RMS 0.000007460 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= -1.06D-07 DEPred=-7.96D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.30D-03 DXMaxT set to 3.28D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00323 0.00920 0.01059 0.01147 Eigenvalues --- 0.01405 0.01445 0.01564 0.01704 0.01781 Eigenvalues --- 0.01787 0.01814 0.01864 0.01930 0.02032 Eigenvalues --- 0.02089 0.02105 0.02120 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02210 0.02213 Eigenvalues --- 0.02335 0.02356 0.02388 0.02499 0.02515 Eigenvalues --- 0.02522 0.02620 0.02899 0.02922 0.03499 Eigenvalues --- 0.03767 0.04737 0.05740 0.05840 0.06809 Eigenvalues --- 0.08320 0.09056 0.09187 0.11193 0.12591 Eigenvalues --- 0.12831 0.15687 0.15811 0.15966 0.15984 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16178 Eigenvalues --- 0.16372 0.17758 0.17968 0.20386 0.21028 Eigenvalues --- 0.21996 0.22433 0.22883 0.23137 0.23444 Eigenvalues --- 0.23805 0.24129 0.24341 0.24641 0.24680 Eigenvalues --- 0.24998 0.25082 0.25981 0.26194 0.26787 Eigenvalues --- 0.29803 0.30203 0.30343 0.31829 0.33016 Eigenvalues --- 0.33386 0.34008 0.34264 0.34588 0.34961 Eigenvalues --- 0.35003 0.35109 0.35231 0.35303 0.35394 Eigenvalues --- 0.35435 0.35449 0.35623 0.35652 0.35702 Eigenvalues --- 0.35949 0.35968 0.36571 0.40239 0.41902 Eigenvalues --- 0.42485 0.42984 0.44278 0.45735 0.46439 Eigenvalues --- 0.46828 0.47772 0.48004 0.48713 0.49812 Eigenvalues --- 0.50727 0.51510 0.51742 0.53182 0.54370 Eigenvalues --- 0.55194 0.56906 0.57994 0.60526 0.62295 Eigenvalues --- 0.64002 0.65168 1.29912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.17450776D-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: 1.53718 0.23134 -1.29664 0.52812 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00115439 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29519 -0.00000 -0.00008 0.00002 -0.00006 3.29513 R2 3.23917 0.00000 0.00003 -0.00001 0.00002 3.23919 R3 2.53570 -0.00002 0.00001 -0.00001 -0.00000 2.53570 R4 2.54977 0.00003 0.00003 0.00001 0.00005 2.54982 R5 1.84797 0.00002 0.00013 -0.00004 0.00008 1.84805 R6 2.60636 -0.00000 -0.00009 0.00001 -0.00008 2.60628 R7 2.56108 -0.00001 -0.00010 0.00005 -0.00005 2.56103 R8 2.49870 -0.00001 -0.00001 -0.00003 -0.00004 2.49866 R9 2.55177 0.00003 0.00006 -0.00002 0.00004 2.55181 R10 2.49603 0.00000 0.00005 -0.00003 0.00002 2.49605 R11 2.53400 0.00001 0.00004 0.00000 0.00004 2.53405 R12 2.74945 -0.00001 -0.00002 -0.00002 -0.00004 2.74941 R13 2.45757 -0.00000 0.00000 -0.00000 0.00000 2.45757 R14 2.60369 0.00001 -0.00004 0.00004 0.00000 2.60369 R15 2.18835 -0.00000 -0.00001 0.00000 -0.00001 2.18834 R16 2.04157 0.00000 0.00001 -0.00001 0.00001 2.04157 R17 2.04161 0.00000 -0.00000 0.00001 0.00000 2.04161 R18 2.86565 0.00001 -0.00000 0.00002 0.00002 2.86566 R19 2.05419 0.00000 0.00000 -0.00001 -0.00001 2.05419 R20 2.06610 -0.00000 0.00001 -0.00000 0.00000 2.06611 R21 2.94956 -0.00001 0.00027 -0.00012 0.00015 2.94972 R22 2.77760 -0.00000 -0.00003 0.00001 -0.00002 2.77759 R23 2.79977 -0.00000 -0.00005 0.00001 -0.00004 2.79973 R24 2.78154 -0.00002 -0.00007 -0.00000 -0.00007 2.78147 R25 2.98042 0.00001 0.00001 0.00001 0.00002 2.98044 R26 2.54470 0.00001 0.00004 -0.00001 0.00003 2.54473 R27 2.04655 -0.00000 -0.00001 0.00001 -0.00000 2.04655 R28 2.74585 -0.00000 -0.00010 0.00004 -0.00006 2.74579 R29 2.54358 0.00001 0.00005 -0.00001 0.00004 2.54362 R30 2.05710 0.00000 0.00002 -0.00001 0.00001 2.05712 R31 2.51839 0.00001 0.00004 -0.00001 0.00003 2.51842 R32 2.79262 -0.00000 -0.00001 0.00001 0.00001 2.79263 R33 2.05130 -0.00000 0.00001 -0.00000 0.00001 2.05130 R34 2.58548 0.00000 0.00002 -0.00002 0.00000 2.58548 R35 2.04118 0.00000 -0.00000 0.00001 0.00001 2.04118 R36 2.78761 -0.00000 0.00001 -0.00001 0.00000 2.78761 R37 2.64819 0.00000 0.00001 -0.00000 0.00000 2.64819 R38 2.64696 0.00002 0.00001 0.00000 0.00002 2.64698 R39 2.61860 -0.00002 -0.00004 0.00000 -0.00004 2.61856 R40 2.04944 0.00000 0.00001 0.00000 0.00001 2.04945 R41 2.64598 0.00002 0.00002 0.00000 0.00002 2.64600 R42 2.04856 0.00000 0.00002 -0.00001 0.00001 2.04857 R43 2.64381 0.00000 -0.00001 0.00000 -0.00000 2.64380 R44 2.71742 -0.00001 -0.00000 -0.00001 -0.00001 2.71741 R45 2.62080 -0.00002 -0.00001 -0.00001 -0.00002 2.62078 R46 2.04887 0.00000 0.00002 -0.00000 0.00002 2.04888 R47 2.04737 -0.00000 -0.00001 0.00000 -0.00000 2.04736 A1 1.55363 0.00001 -0.00001 0.00006 0.00005 1.55368 A2 1.87021 0.00000 0.00006 -0.00001 0.00004 1.87025 A3 1.79466 0.00004 0.00017 -0.00007 0.00010 1.79476 A4 1.79491 0.00002 0.00012 -0.00011 0.00001 1.79492 A5 1.91223 -0.00001 -0.00009 0.00009 0.00000 1.91223 A6 2.09756 -0.00001 0.00001 -0.00009 -0.00009 2.09747 A7 2.27337 0.00002 0.00008 0.00001 0.00008 2.27346 A8 1.94936 0.00000 -0.00002 0.00004 0.00003 1.94938 A9 1.99870 -0.00003 -0.00016 0.00011 -0.00005 1.99865 A10 2.15952 0.00002 0.00008 -0.00003 0.00005 2.15956 A11 2.12497 0.00001 0.00008 -0.00008 0.00000 2.12497 A12 1.92425 -0.00001 -0.00005 -0.00001 -0.00006 1.92420 A13 2.21690 0.00001 -0.00004 0.00004 -0.00001 2.21690 A14 2.14202 0.00001 0.00009 -0.00003 0.00006 2.14208 A15 1.92420 -0.00001 -0.00005 0.00002 -0.00002 1.92418 A16 1.88809 0.00001 0.00006 -0.00003 0.00003 1.88812 A17 1.90415 0.00000 -0.00002 -0.00002 -0.00003 1.90412 A18 1.96309 0.00000 0.00002 0.00000 0.00003 1.96312 A19 1.87330 0.00000 -0.00002 0.00001 -0.00001 1.87329 A20 1.91044 -0.00000 -0.00000 0.00001 0.00001 1.91045 A21 1.97948 0.00001 0.00003 0.00001 0.00004 1.97952 A22 2.00582 -0.00000 -0.00005 -0.00004 -0.00010 2.00573 A23 2.00191 0.00000 0.00003 0.00004 0.00006 2.00197 A24 2.11758 -0.00001 0.00000 -0.00002 -0.00002 2.11756 A25 2.10843 -0.00001 0.00002 -0.00001 0.00001 2.10844 A26 2.03187 -0.00000 -0.00013 0.00004 -0.00008 2.03178 A27 2.14715 -0.00000 -0.00006 0.00001 -0.00005 2.14709 A28 1.94742 0.00001 0.00006 -0.00002 0.00005 1.94747 A29 2.07697 -0.00000 0.00008 -0.00003 0.00005 2.07702 A30 2.10649 -0.00000 0.00003 -0.00001 0.00003 2.10652 A31 2.10020 -0.00000 -0.00009 0.00003 -0.00006 2.10015 A32 2.08544 0.00000 0.00009 -0.00003 0.00006 2.08550 A33 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A34 2.10961 0.00001 -0.00003 0.00003 0.00000 2.10961 A35 2.07437 -0.00001 -0.00008 0.00002 -0.00006 2.07431 A36 2.08167 -0.00000 0.00011 -0.00004 0.00007 2.08174 A37 2.01726 0.00001 0.00010 -0.00002 0.00008 2.01734 A38 2.06545 -0.00001 -0.00001 -0.00002 -0.00004 2.06541 A39 2.18091 0.00000 -0.00005 0.00004 -0.00000 2.18091 A40 2.15380 -0.00001 -0.00014 0.00003 -0.00011 2.15369 A41 2.06069 -0.00001 -0.00003 -0.00000 -0.00003 2.06066 A42 2.12920 0.00000 -0.00006 0.00000 -0.00005 2.12914 A43 2.08475 0.00001 0.00010 -0.00002 0.00008 2.08483 A44 2.18396 0.00000 -0.00008 0.00007 -0.00001 2.18394 A45 2.03194 0.00000 0.00002 -0.00002 -0.00000 2.03194 A46 2.12903 0.00000 0.00012 -0.00002 0.00010 2.12914 A47 1.93505 0.00000 -0.00005 0.00004 -0.00002 1.93503 A48 1.94928 -0.00000 -0.00003 -0.00003 -0.00006 1.94922 A49 1.99294 -0.00001 0.00004 -0.00008 -0.00003 1.99291 A50 2.19246 -0.00000 -0.00002 0.00005 0.00003 2.19249 A51 2.09771 0.00001 -0.00002 0.00003 0.00001 2.09772 A52 1.93203 -0.00001 -0.00001 -0.00004 -0.00005 1.93198 A53 2.10069 0.00001 -0.00003 0.00004 0.00001 2.10069 A54 2.25046 0.00000 0.00005 -0.00001 0.00004 2.25050 A55 1.99676 0.00000 0.00000 0.00001 0.00001 1.99676 A56 2.07860 0.00000 -0.00001 0.00001 -0.00000 2.07860 A57 2.20781 -0.00001 0.00001 -0.00002 -0.00001 2.20780 A58 2.11629 -0.00000 0.00001 -0.00000 0.00001 2.11630 A59 2.08748 0.00000 0.00000 -0.00001 -0.00000 2.08748 A60 2.07941 0.00000 -0.00001 0.00001 -0.00000 2.07941 A61 2.10647 -0.00000 0.00001 -0.00001 0.00000 2.10648 A62 2.10090 0.00000 -0.00003 0.00001 -0.00001 2.10089 A63 2.07579 0.00000 0.00001 -0.00000 0.00001 2.07579 A64 2.08704 0.00000 0.00002 -0.00000 0.00002 2.08705 A65 2.10229 0.00000 0.00003 -0.00001 0.00002 2.10231 A66 2.09385 -0.00000 -0.00005 0.00002 -0.00003 2.09382 A67 2.10014 0.00000 -0.00005 0.00002 -0.00003 2.10011 A68 2.09089 0.00000 0.00003 -0.00001 0.00001 2.09090 A69 2.09215 -0.00000 0.00002 -0.00001 0.00002 2.09217 A70 2.08727 0.00000 0.00005 -0.00002 0.00003 2.08730 A71 2.09338 -0.00000 -0.00004 0.00001 -0.00003 2.09335 A72 2.10254 0.00000 -0.00001 0.00001 -0.00000 2.10254 A73 2.10602 -0.00000 -0.00002 0.00001 -0.00001 2.10601 A74 2.07841 0.00000 -0.00002 0.00000 -0.00001 2.07840 A75 2.09875 0.00000 0.00004 -0.00001 0.00003 2.09878 A76 3.14182 -0.00001 -0.00013 0.00000 -0.00013 3.14170 A77 3.14127 0.00002 0.00008 0.00046 0.00054 3.14180 D1 0.00866 -0.00000 -0.00000 -0.00004 -0.00004 0.00862 D2 3.13747 -0.00000 0.00006 -0.00004 0.00003 3.13750 D3 -0.00979 0.00000 0.00003 0.00003 0.00005 -0.00974 D4 3.12796 0.00000 0.00010 0.00006 0.00016 3.12811 D5 -0.89888 0.00000 0.00054 0.00016 0.00070 -0.89818 D6 1.64399 -0.00000 0.00050 0.00007 0.00057 1.64457 D7 2.86341 0.00000 0.00043 0.00010 0.00053 2.86395 D8 -0.00682 0.00001 0.00006 -0.00002 0.00004 -0.00678 D9 3.13452 0.00000 0.00001 0.00012 0.00013 3.13465 D10 0.00568 -0.00001 0.00003 -0.00028 -0.00025 0.00544 D11 -3.13129 -0.00000 -0.00005 0.00009 0.00004 -3.13125 D12 -0.00116 -0.00001 0.00014 -0.00045 -0.00032 -0.00148 D13 3.13409 -0.00001 -0.00027 -0.00023 -0.00050 3.13359 D14 0.00504 -0.00000 -0.00012 0.00029 0.00017 0.00521 D15 -3.13631 0.00000 -0.00007 0.00016 0.00009 -3.13622 D16 -0.00304 0.00001 -0.00011 0.00048 0.00037 -0.00267 D17 3.13417 0.00000 -0.00003 0.00013 0.00010 3.13427 D18 -3.13744 0.00001 0.00035 0.00023 0.00058 -3.13687 D19 -0.00024 -0.00000 0.00042 -0.00012 0.00030 0.00007 D20 -0.82681 -0.00000 -0.00039 -0.00032 -0.00071 -0.82752 D21 -2.98002 -0.00000 -0.00043 -0.00032 -0.00075 -2.98077 D22 1.22623 -0.00001 -0.00045 -0.00031 -0.00076 1.22548 D23 2.30695 0.00000 -0.00089 -0.00005 -0.00093 2.30602 D24 0.15374 0.00000 -0.00093 -0.00004 -0.00097 0.15277 D25 -1.92319 -0.00000 -0.00095 -0.00003 -0.00098 -1.92417 D26 -0.00494 0.00000 -0.00002 0.00003 0.00002 -0.00492 D27 -3.13451 0.00000 -0.00008 0.00003 -0.00005 -3.13455 D28 -0.00294 0.00000 0.00004 -0.00001 0.00002 -0.00292 D29 -3.13770 -0.00000 -0.00003 -0.00002 -0.00005 -3.13775 D30 1.20818 -0.00001 -0.00036 0.00006 -0.00030 1.20788 D31 -1.29200 0.00000 -0.00030 0.00016 -0.00014 -1.29214 D32 -2.59603 -0.00000 -0.00024 0.00014 -0.00010 -2.59613 D33 -2.96611 -0.00001 -0.00030 0.00004 -0.00026 -2.96637 D34 0.81690 0.00000 -0.00024 0.00014 -0.00010 0.81680 D35 -0.48713 -0.00000 -0.00018 0.00012 -0.00006 -0.48719 D36 -0.86383 -0.00000 -0.00030 0.00006 -0.00024 -0.86407 D37 2.91918 0.00000 -0.00024 0.00016 -0.00008 2.91910 D38 1.61515 0.00000 -0.00018 0.00014 -0.00004 1.61511 D39 -0.04074 0.00000 -0.00012 0.00011 -0.00000 -0.04074 D40 -2.56028 0.00000 0.00008 0.00006 0.00014 -2.56014 D41 2.45053 0.00000 -0.00015 0.00003 -0.00012 2.45041 D42 -0.06901 -0.00000 0.00004 -0.00002 0.00003 -0.06898 D43 0.07471 0.00000 0.00033 -0.00002 0.00031 0.07502 D44 2.66939 0.00000 0.00012 0.00003 0.00014 2.66953 D45 -2.39639 -0.00000 0.00021 -0.00009 0.00012 -2.39627 D46 0.19829 -0.00000 -0.00000 -0.00004 -0.00005 0.19824 D47 -2.86957 -0.00000 0.00041 -0.00013 0.00028 -2.86929 D48 0.28670 0.00000 0.00045 -0.00016 0.00030 0.28699 D49 -0.28116 0.00000 0.00020 -0.00008 0.00012 -0.28104 D50 2.87511 0.00000 0.00024 -0.00010 0.00014 2.87525 D51 2.29969 0.00000 0.00051 -0.00017 0.00034 2.30003 D52 -0.82723 0.00000 0.00055 -0.00019 0.00035 -0.82687 D53 0.06162 0.00000 -0.00047 0.00026 -0.00021 0.06141 D54 3.06592 0.00000 -0.00032 0.00010 -0.00022 3.06570 D55 -2.48415 0.00000 -0.00022 0.00019 -0.00003 -2.48419 D56 0.52015 0.00000 -0.00007 0.00003 -0.00004 0.52011 D57 1.22895 0.00000 -0.00055 0.00029 -0.00026 1.22869 D58 -2.04993 0.00000 -0.00040 0.00013 -0.00027 -2.05021 D59 -0.20676 0.00000 -0.00014 0.00001 -0.00014 -0.20690 D60 -2.55905 -0.00000 -0.00016 0.00003 -0.00013 -2.55918 D61 2.32210 0.00000 0.00021 -0.00010 0.00011 2.32221 D62 -0.03019 0.00000 0.00018 -0.00007 0.00011 -0.03008 D63 3.13385 -0.00000 -0.00001 -0.00004 -0.00005 3.13380 D64 -0.21014 0.00000 -0.00003 0.00004 0.00001 -0.21012 D65 -0.02252 -0.00000 -0.00005 -0.00002 -0.00007 -0.02259 D66 2.91668 -0.00000 -0.00006 0.00006 -0.00000 2.91668 D67 -2.83348 0.00000 -0.00027 0.00013 -0.00014 -2.83362 D68 0.50873 -0.00000 -0.00047 0.00013 -0.00034 0.50839 D69 0.50640 -0.00000 -0.00026 0.00005 -0.00021 0.50618 D70 -2.43458 -0.00001 -0.00046 0.00005 -0.00041 -2.43498 D71 -0.27071 0.00000 0.00041 -0.00011 0.00030 -0.27041 D72 2.65522 0.00000 0.00063 -0.00012 0.00051 2.65573 D73 2.74681 -0.00000 -0.00007 -0.00011 -0.00017 2.74664 D74 -0.25191 -0.00000 -0.00023 0.00006 -0.00016 -0.25207 D75 -0.11739 -0.00000 -0.00064 -0.00011 -0.00075 -0.11814 D76 3.01071 0.00000 -0.00057 -0.00011 -0.00068 3.01003 D77 1.20252 -0.00001 -0.00046 -0.00016 -0.00062 1.20190 D78 -1.95256 -0.00001 -0.00039 -0.00016 -0.00055 -1.95311 D79 -2.73400 -0.00000 -0.00045 -0.00016 -0.00060 -2.73460 D80 0.39411 -0.00000 -0.00038 -0.00016 -0.00053 0.39357 D81 0.00941 -0.00000 -0.00004 -0.00001 -0.00005 0.00935 D82 -3.13961 -0.00000 0.00003 -0.00001 0.00002 -3.13959 D83 -3.12792 -0.00000 -0.00012 -0.00005 -0.00017 -3.12809 D84 0.00625 -0.00000 -0.00005 -0.00005 -0.00009 0.00616 D85 -3.02417 -0.00000 -0.00081 -0.00030 -0.00111 -3.02528 D86 0.11835 -0.00000 -0.00083 -0.00024 -0.00107 0.11728 D87 0.12516 -0.00001 -0.00088 -0.00030 -0.00119 0.12397 D88 -3.01551 -0.00001 -0.00090 -0.00024 -0.00115 -3.01665 D89 -3.13378 -0.00000 -0.00008 0.00004 -0.00004 -3.13381 D90 0.01611 -0.00000 -0.00013 0.00000 -0.00013 0.01599 D91 0.00689 -0.00000 -0.00006 -0.00002 -0.00008 0.00682 D92 -3.12640 -0.00000 -0.00011 -0.00006 -0.00017 -3.12657 D93 3.13527 0.00000 0.00006 -0.00004 0.00002 3.13529 D94 -0.00499 0.00000 0.00004 -0.00003 0.00002 -0.00497 D95 -0.00541 0.00000 0.00004 0.00002 0.00006 -0.00535 D96 3.13751 0.00000 0.00002 0.00003 0.00006 3.13756 D97 -0.00356 0.00000 0.00003 0.00002 0.00005 -0.00351 D98 -3.14107 -0.00000 0.00001 -0.00002 -0.00001 -3.14109 D99 3.12985 0.00000 0.00008 0.00006 0.00014 3.12999 D100 -0.00766 0.00000 0.00006 0.00002 0.00008 -0.00759 D101 -0.00132 -0.00000 0.00001 -0.00002 -0.00001 -0.00133 D102 -3.14069 -0.00000 -0.00000 -0.00004 -0.00004 -3.14073 D103 3.13621 0.00000 0.00003 0.00002 0.00006 3.13627 D104 -0.00316 -0.00000 0.00002 0.00000 0.00003 -0.00313 D105 0.00277 0.00000 -0.00002 0.00002 -0.00001 0.00277 D106 -3.14011 -0.00000 -0.00002 -0.00001 -0.00002 -3.14013 D107 -3.14104 0.00000 -0.00001 0.00004 0.00002 -3.14102 D108 -0.00074 0.00000 -0.00001 0.00001 0.00001 -0.00074 D109 0.00064 -0.00000 -0.00000 -0.00002 -0.00002 0.00062 D110 3.14089 -0.00000 0.00002 -0.00003 -0.00002 3.14087 D111 -3.13966 0.00000 -0.00001 0.00001 -0.00000 -3.13966 D112 0.00059 0.00000 0.00001 -0.00001 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005691 0.000006 NO RMS Displacement 0.001154 0.000004 NO Predicted change in Energy=-5.130211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628118 5.307028 7.290742 2 9 0 -1.108863 7.935525 3.831227 3 9 0 3.897002 9.618179 3.886755 4 8 0 3.107120 5.624565 4.902335 5 1 0 3.250255 5.387664 3.964374 6 7 0 5.263663 7.452082 0.954574 7 7 0 4.348270 6.050450 2.459324 8 7 0 4.952439 7.083108 3.085477 9 7 0 2.051632 7.542488 8.479527 10 7 0 -0.382705 9.407272 15.452452 11 6 0 4.558254 6.317660 1.182940 12 6 0 5.489823 7.907943 2.174962 13 6 0 4.937703 7.167400 4.537884 14 6 0 3.535962 6.925450 5.063415 15 6 0 2.419633 8.007755 4.925934 16 6 0 1.062991 7.516260 4.589847 17 6 0 0.120626 8.370302 4.147211 18 6 0 0.353477 9.800839 4.250044 19 6 0 1.642535 10.185034 4.199918 20 6 0 2.664931 9.346265 4.364970 21 6 0 3.071301 7.577266 6.296153 22 6 0 2.288407 6.919269 7.362922 23 6 0 0.993190 5.528205 8.867479 24 6 0 1.317458 6.766753 9.349930 25 6 0 0.951696 7.318192 10.668328 26 6 0 0.327633 6.524959 11.640512 27 6 0 -0.019187 7.057453 12.871887 28 6 0 0.261351 8.401278 13.147574 29 6 0 0.889187 9.203079 12.188277 30 6 0 1.230223 8.659896 10.958633 31 6 0 -0.095529 8.958490 14.424279 32 1 0 4.189567 5.672335 0.398855 33 1 0 6.020342 8.809641 2.444584 34 1 0 0.830008 6.466160 4.715809 35 1 0 -0.476592 10.439470 4.546926 36 1 0 3.700570 8.368895 6.690688 37 1 0 0.421487 4.743485 9.340859 38 1 0 0.115320 5.480094 11.442104 39 1 0 -0.501398 6.440171 13.621298 40 1 0 1.104685 10.242512 12.408908 41 1 0 1.716130 9.271297 10.207716 42 1 0 5.326977 8.140849 4.825103 43 1 0 5.579310 6.382981 4.948263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135008 0.000000 3 F 5.943146 5.281391 0.000000 4 O 2.827147 4.925679 4.195745 0.000000 5 H 3.701696 5.050864 4.280369 0.977947 0.000000 6 N 7.613505 7.008419 3.893254 4.855442 4.168276 7 N 5.594148 5.934300 3.869094 2.773109 1.977396 8 N 5.647107 6.166210 2.860521 2.972124 2.558206 9 N 2.567071 5.634705 5.367256 4.193899 5.144567 10 N 9.352482 11.736533 12.333926 11.738515 12.701637 11 C 6.849257 6.461202 4.317557 4.052168 3.211250 12 C 6.917277 6.803428 2.896933 4.281315 3.816997 13 C 4.689622 6.135987 2.741048 2.421611 2.518700 14 C 3.349648 4.910493 2.960688 1.379186 1.911623 15 C 3.675968 3.695117 2.419913 2.480482 2.911942 16 C 3.534814 2.338426 3.597780 2.802610 3.115487 17 C 4.640901 1.341835 3.985731 4.126551 4.327139 18 C 5.573588 2.406915 3.566779 5.044729 5.286685 19 C 5.774802 3.573012 2.345638 4.841103 5.065076 20 C 5.094169 4.064061 1.349306 3.786205 4.021642 21 C 2.868094 4.866003 3.263788 2.399387 3.203682 22 C 1.743707 5.004706 4.685662 2.898455 3.849817 23 C 1.714104 5.964700 7.068778 4.494480 5.399494 24 C 2.543140 6.140777 6.680640 4.928345 5.885729 25 C 3.988787 7.167493 7.743030 6.384427 7.345292 26 C 4.700544 8.064623 9.079050 7.344337 8.292060 27 C 6.076741 9.148329 10.130471 8.679903 9.634378 28 C 6.763499 9.428082 10.023052 9.153825 10.116648 29 C 6.301673 8.685573 8.839374 8.414865 9.368277 30 C 4.985325 7.536308 7.618496 7.029561 7.981709 31 C 8.197042 10.690466 11.287822 10.584869 11.547930 32 H 7.361560 6.706457 5.274535 4.631987 3.698144 33 H 7.419243 7.315219 2.691127 4.967103 4.657582 34 H 2.934424 2.588579 4.475378 2.434812 2.754161 35 H 6.188723 2.679876 4.498741 6.012705 6.304720 36 H 3.745684 5.612039 3.075929 3.328925 4.064888 37 H 2.444692 6.548826 8.098710 5.262074 6.109295 38 H 4.421800 8.090316 9.407878 7.193074 8.108811 39 H 6.774570 9.922227 11.144819 9.471375 10.413398 40 H 7.129419 9.154157 8.989657 9.037911 9.974126 41 H 4.922592 7.101020 6.695601 6.586393 7.511023 42 H 5.271762 6.515365 2.260051 3.356400 3.554385 43 H 4.717711 6.956279 3.797824 2.586316 2.717202 6 7 8 9 10 6 N 0.000000 7 N 2.250953 0.000000 8 N 2.184892 1.350359 0.000000 9 N 8.182312 6.613891 6.141782 0.000000 10 N 15.680966 14.229256 13.667756 7.617421 0.000000 11 C 1.355237 1.320852 2.088287 7.811756 15.413557 12 C 1.322235 2.198701 1.340959 7.190428 14.595421 13 C 3.609350 2.432163 1.454925 4.899657 12.347127 14 C 4.488303 2.864744 2.437929 3.775419 11.377499 15 C 4.916196 3.692539 3.264561 3.602765 10.982683 16 C 5.555625 4.181002 4.192679 4.013441 11.120349 17 C 6.122654 5.109172 5.111806 4.814875 11.363852 18 C 6.362917 5.764586 5.467424 5.086492 11.233467 19 C 5.577979 5.238840 4.671123 5.046331 11.459757 20 C 4.687444 4.162632 3.462900 4.534239 11.498872 21 C 5.775343 4.322392 3.753840 2.409990 9.955746 22 C 7.085405 5.389170 5.041869 1.300488 8.874993 23 C 9.195233 7.252154 7.178086 2.308277 7.765444 24 C 9.301839 7.561703 7.249588 1.377816 6.863211 25 C 10.628641 8.973942 8.576762 2.459882 5.388202 26 C 11.807337 10.034186 9.741097 3.741572 4.831480 27 C 13.041724 11.336233 10.976863 4.880202 3.509004 28 C 13.213377 11.681951 11.179878 5.072799 2.596015 29 C 12.181877 10.796150 10.191431 4.226544 3.509165 30 C 10.853969 9.421766 8.850295 2.840648 4.832651 31 C 14.574744 13.090615 12.552588 6.477302 1.158022 32 H 2.151745 2.100878 3.128928 8.565366 16.169916 33 H 2.153058 3.226325 2.128867 7.333271 14.510713 34 H 5.897137 4.200322 4.475829 4.100782 11.198049 35 H 7.401352 6.848420 6.547929 5.499979 10.954668 36 H 6.015548 4.868177 4.027154 2.569414 9.722133 37 H 10.055493 8.030149 8.070512 3.351668 7.729761 38 H 11.848310 9.946532 9.787777 4.096295 5.635037 39 H 13.953702 12.176240 11.881129 5.845586 3.488681 40 H 12.501415 11.273351 10.569457 4.860749 3.488999 41 H 10.075473 8.794293 8.123309 2.467384 5.650739 42 H 3.931845 3.305230 2.070119 4.943757 12.130328 43 H 4.146344 2.796579 2.086412 5.124333 12.451102 11 12 13 14 15 11 C 0.000000 12 C 2.093067 0.000000 13 C 3.481622 2.537054 0.000000 14 C 4.058642 3.622986 1.516443 0.000000 15 C 4.630349 4.123576 2.682807 1.560922 0.000000 16 C 5.025985 5.057858 3.890732 2.586293 1.481554 17 C 5.717761 5.738625 4.980344 3.819889 2.454238 18 C 6.262573 5.854150 5.294618 4.365506 2.817974 19 C 5.706151 4.907873 4.480900 3.867245 2.423123 20 C 4.783559 3.852911 3.153227 2.665871 1.471890 21 C 5.471982 4.789866 2.596720 1.469836 1.577178 22 C 6.611075 6.175878 3.880873 2.616135 2.672252 23 C 8.507941 8.406702 6.082066 4.784233 4.870183 24 C 8.797964 8.378013 6.035103 4.829198 4.725104 25 C 10.197103 9.647781 7.313914 6.184475 5.967028 26 C 11.282816 10.870027 8.491925 7.328845 7.187538 27 C 12.575044 12.062202 9.697342 8.580719 8.365947 28 C 12.882442 12.164642 9.875094 8.846173 8.509312 29 C 11.954294 11.095481 8.891737 7.934524 7.517492 30 C 10.588958 9.790940 7.563000 6.563408 6.183319 31 C 14.281623 13.503540 11.237537 10.244353 9.871600 32 H 1.080353 3.137382 4.463909 4.873973 5.392708 33 H 3.152684 1.080373 2.872450 4.071928 4.445810 34 H 5.138389 5.499865 4.170917 2.766580 2.224315 35 H 7.324985 6.901663 6.326224 5.358702 3.800658 36 H 5.939569 4.879107 2.758379 2.181433 2.210335 37 H 9.281299 9.330161 7.024253 5.723413 5.842911 38 H 11.211228 10.984519 8.588983 7.380889 7.359307 39 H 13.428620 13.002603 10.612308 9.474869 9.305864 40 H 12.383617 11.375997 9.279082 8.418449 7.919478 41 H 9.912024 8.979122 6.852146 5.939581 5.476191 42 H 4.144913 2.665335 1.087029 2.177550 2.912135 43 H 3.901856 3.166183 1.093336 2.117263 3.553019 16 17 18 19 20 16 C 0.000000 17 C 1.346612 0.000000 18 C 2.416231 1.453007 0.000000 19 C 2.758672 2.369016 1.346027 0.000000 20 C 2.442479 2.733754 2.358530 1.332693 0.000000 21 C 2.636003 3.735417 4.064161 3.638135 2.650276 22 C 3.089982 4.140720 4.662338 4.592054 3.875538 23 C 4.717560 5.578513 6.323395 6.625241 6.135543 24 C 4.825443 5.574231 6.011968 6.189744 5.772295 25 C 6.082726 6.657521 6.907660 7.108894 6.839633 26 C 7.157884 7.719955 8.084001 8.395686 8.145934 27 C 8.365034 8.824006 9.055452 9.367290 9.209277 28 C 8.640635 9.001516 9.007402 9.227675 9.154470 29 C 7.785352 8.120526 7.978712 8.083665 8.023584 30 C 6.472813 6.907281 6.861165 6.940913 6.782763 31 C 10.006911 10.296156 10.218915 10.443316 10.438401 32 H 5.544362 6.155118 6.825818 6.426500 5.617147 33 H 5.554306 6.156184 6.029554 4.913054 3.903156 34 H 1.082985 2.110043 3.400603 3.841401 3.432934 35 H 3.304136 2.190411 1.088579 2.162371 3.331272 36 H 3.478124 4.391501 4.382949 3.706455 2.727044 37 H 5.538224 6.341789 7.176199 7.584898 7.139895 38 H 7.210928 7.846578 8.393525 8.770296 8.457755 39 H 9.228889 9.688687 9.992262 10.362570 10.205422 40 H 8.280816 8.528141 8.205270 8.226792 8.242728 41 H 5.921756 6.331441 6.134418 6.077332 5.919757 42 H 4.315905 5.255309 5.274652 4.259655 2.958249 43 H 4.670109 5.864159 6.283199 5.523932 4.197009 21 22 23 24 25 21 C 0.000000 22 C 1.477795 0.000000 23 C 3.889590 2.424116 0.000000 24 C 3.613647 2.216800 1.368178 0.000000 25 C 4.865774 3.587708 2.539455 1.475141 0.000000 26 C 6.098953 4.722064 3.020960 2.506987 1.401362 27 C 7.284339 5.974343 4.404406 3.778268 2.422038 28 C 7.450958 6.306148 5.206664 4.267216 2.792187 29 C 6.490147 5.518846 4.954111 3.765012 2.422179 30 C 5.128389 4.132635 3.773141 2.485865 1.400722 31 C 8.831932 7.726859 6.620438 5.705196 4.230180 32 H 6.297413 7.325809 9.052910 9.464063 10.892875 33 H 5.005015 6.456848 8.791681 8.600832 9.774741 34 H 2.958959 3.056049 4.259430 4.669372 6.014420 35 H 4.882576 5.288370 6.704324 6.306846 7.018115 36 H 1.085502 2.132491 4.487521 3.913777 4.947920 37 H 4.931740 3.483054 1.080147 2.212795 2.944896 38 H 6.294185 4.840791 2.720600 2.734560 2.162604 39 H 8.228907 6.868757 5.065992 4.653975 3.406235 40 H 6.952474 6.156876 5.897359 4.635032 3.406563 41 H 4.472868 3.735290 4.040992 2.677214 2.147358 42 H 2.751307 4.143150 6.476760 6.199874 7.345960 43 H 3.087593 4.116822 6.092896 6.138838 7.416777 26 27 28 29 30 26 C 0.000000 27 C 1.385683 0.000000 28 C 2.407531 1.400204 0.000000 29 C 2.790649 2.428205 1.399040 0.000000 30 C 2.416109 2.790947 2.407708 1.386859 0.000000 31 C 3.721626 2.455543 1.437994 2.455442 3.722564 32 H 11.917061 13.236641 13.616454 12.741630 11.366272 33 H 11.054040 12.176810 12.160868 11.019215 9.770194 34 H 6.943151 8.221457 8.669642 7.958140 6.629139 35 H 8.141814 8.997346 8.869607 7.860296 6.869504 36 H 6.267181 7.332372 7.315781 6.230828 4.939904 37 H 2.910474 4.244620 5.281683 5.311734 4.313875 38 H 1.084521 2.133174 3.385745 3.875082 3.404099 39 H 2.148952 1.084058 2.156882 3.408950 3.874981 40 H 3.874848 3.409111 2.155686 1.084222 2.150287 41 H 3.394585 3.874305 3.393535 2.147350 1.083418 42 H 8.605483 9.721417 9.746379 8.662485 7.394119 43 H 8.508023 9.725322 9.979123 9.075682 7.760376 31 32 33 34 35 31 C 0.000000 32 H 15.029085 0.000000 33 H 13.451362 4.168865 0.000000 34 H 10.065918 5.527467 6.131063 0.000000 35 H 9.995030 7.855260 7.020423 4.186038 0.000000 36 H 8.635185 6.862778 4.858498 3.969972 5.131441 37 H 6.623800 9.747852 9.769309 4.952330 7.498838 38 H 4.586618 11.772416 11.265457 6.835652 8.514061 39 H 2.674217 14.050898 13.155471 9.004502 9.916614 40 H 2.674126 13.215309 11.202882 8.574383 8.021845 41 H 4.599931 10.737046 8.888508 6.230172 6.182006 42 H 11.055148 5.194124 2.568055 4.799922 6.248396 43 H 11.341602 4.809731 3.514484 4.755714 7.300008 36 37 38 39 40 36 H 0.000000 37 H 5.560521 0.000000 38 H 6.616279 2.247568 0.000000 39 H 8.331258 4.696022 2.459874 0.000000 40 H 6.553404 6.333955 4.959252 4.301998 0.000000 41 H 4.137851 4.788384 4.296456 4.958352 2.482413 42 H 2.485480 7.483179 8.833215 10.688092 8.930781 43 H 3.241846 6.970364 8.534656 10.592441 9.517325 41 42 43 41 H 0.000000 42 H 6.579411 0.000000 43 H 7.136412 1.780152 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276145 0.0637632 0.0618694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2445955237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000084 -0.000083 0.000034 Rot= 1.000000 0.000001 -0.000008 -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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1791 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2733 79. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364776 A.U. after 7 cycles NFock= 7 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 -0.000002437 -0.000008185 -0.000003325 2 9 0.000013793 0.000011335 0.000004143 3 9 0.000010650 0.000005548 -0.000003110 4 8 -0.000002401 -0.000013968 -0.000005877 5 1 -0.000002395 0.000002030 0.000009245 6 7 0.000005780 0.000000965 0.000004739 7 7 -0.000017701 0.000024293 -0.000018749 8 7 0.000022855 0.000008680 0.000029158 9 7 0.000004256 0.000004952 -0.000002676 10 7 -0.000010178 0.000001356 0.000004549 11 6 0.000005045 -0.000025080 -0.000014172 12 6 -0.000020519 0.000011263 -0.000014217 13 6 0.000021327 -0.000001796 -0.000002665 14 6 -0.000022165 0.000017720 0.000010846 15 6 0.000018933 -0.000006931 -0.000025516 16 6 0.000001968 0.000009964 0.000003649 17 6 -0.000024541 -0.000016456 -0.000006525 18 6 0.000005373 0.000007940 0.000004923 19 6 0.000007916 0.000013664 -0.000000777 20 6 -0.000023075 -0.000015255 0.000013185 21 6 0.000007993 -0.000002628 0.000005861 22 6 -0.000000696 0.000009807 0.000002493 23 6 0.000002050 -0.000008232 -0.000009816 24 6 -0.000002094 -0.000001560 0.000001635 25 6 -0.000001657 -0.000007573 -0.000003455 26 6 -0.000004103 -0.000007823 0.000002934 27 6 -0.000002790 -0.000011665 -0.000000297 28 6 -0.000008680 0.000004801 0.000003449 29 6 0.000004530 0.000001941 -0.000008640 30 6 0.000005230 0.000013270 0.000010493 31 6 0.000021247 -0.000015844 -0.000007650 32 1 -0.000001090 0.000002630 -0.000000131 33 1 -0.000001607 -0.000001643 0.000006221 34 1 0.000002228 0.000002368 -0.000000729 35 1 -0.000003448 -0.000001747 0.000001762 36 1 -0.000002731 -0.000003325 0.000002150 37 1 0.000001822 0.000001401 0.000000033 38 1 -0.000001965 0.000001119 0.000000530 39 1 -0.000000203 -0.000003588 -0.000001957 40 1 0.000000584 -0.000002685 0.000000997 41 1 -0.000001085 -0.000003171 0.000003593 42 1 0.000000759 -0.000001280 0.000003338 43 1 -0.000006777 0.000003390 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029158 RMS 0.000009818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018517 RMS 0.000004970 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= -4.92D-08 DEPred=-5.13D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 4.08D-03 DXMaxT set to 3.28D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00269 0.00820 0.01060 0.01159 Eigenvalues --- 0.01422 0.01444 0.01597 0.01707 0.01782 Eigenvalues --- 0.01787 0.01812 0.01864 0.02022 0.02039 Eigenvalues --- 0.02088 0.02108 0.02127 0.02151 0.02153 Eigenvalues --- 0.02182 0.02184 0.02206 0.02209 0.02213 Eigenvalues --- 0.02332 0.02379 0.02416 0.02502 0.02516 Eigenvalues --- 0.02541 0.02640 0.02928 0.03437 0.03578 Eigenvalues --- 0.04658 0.05110 0.05743 0.05933 0.06846 Eigenvalues --- 0.08284 0.09066 0.09191 0.11013 0.12614 Eigenvalues --- 0.12801 0.15488 0.15815 0.15982 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16053 0.16256 Eigenvalues --- 0.16369 0.17623 0.17859 0.20370 0.21064 Eigenvalues --- 0.21991 0.22406 0.22839 0.23319 0.23488 Eigenvalues --- 0.23659 0.24173 0.24363 0.24597 0.24697 Eigenvalues --- 0.24998 0.25106 0.25997 0.26218 0.26818 Eigenvalues --- 0.29560 0.30322 0.30485 0.31139 0.32721 Eigenvalues --- 0.33421 0.33673 0.34300 0.34566 0.34968 Eigenvalues --- 0.35020 0.35139 0.35235 0.35299 0.35409 Eigenvalues --- 0.35436 0.35512 0.35590 0.35679 0.35753 Eigenvalues --- 0.35941 0.35983 0.36811 0.40052 0.41897 Eigenvalues --- 0.42494 0.43243 0.44856 0.45734 0.46472 Eigenvalues --- 0.46975 0.47795 0.48217 0.48641 0.49998 Eigenvalues --- 0.50930 0.51586 0.51854 0.52648 0.54501 Eigenvalues --- 0.55244 0.56734 0.57996 0.59916 0.61051 Eigenvalues --- 0.63922 0.65907 1.30453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.04216599D-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: 1.10339 0.36553 -0.79711 0.32818 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047589 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00001 -0.00003 0.00003 -0.00000 3.29513 R2 3.23919 -0.00001 0.00001 -0.00002 -0.00001 3.23918 R3 2.53570 -0.00002 -0.00001 -0.00001 -0.00002 2.53568 R4 2.54982 0.00001 0.00002 0.00000 0.00003 2.54985 R5 1.84805 -0.00001 0.00005 -0.00003 0.00001 1.84807 R6 2.60628 0.00001 -0.00004 0.00004 0.00001 2.60629 R7 2.56103 0.00000 -0.00002 0.00001 -0.00001 2.56101 R8 2.49866 0.00001 -0.00004 0.00003 -0.00000 2.49866 R9 2.55181 0.00001 0.00002 0.00001 0.00003 2.55184 R10 2.49605 -0.00000 0.00000 0.00001 0.00001 2.49606 R11 2.53405 0.00000 0.00003 -0.00001 0.00001 2.53406 R12 2.74941 0.00000 -0.00002 0.00001 -0.00001 2.74940 R13 2.45757 -0.00000 -0.00000 -0.00000 -0.00000 2.45756 R14 2.60369 0.00000 0.00001 -0.00001 -0.00000 2.60369 R15 2.18834 0.00001 -0.00000 0.00000 0.00000 2.18834 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04161 -0.00000 0.00000 -0.00001 -0.00000 2.04161 R18 2.86566 0.00001 0.00002 0.00000 0.00002 2.86568 R19 2.05419 -0.00000 -0.00000 0.00001 0.00000 2.05419 R20 2.06611 -0.00001 0.00000 -0.00001 -0.00001 2.06610 R21 2.94972 -0.00001 0.00003 -0.00005 -0.00002 2.94969 R22 2.77759 -0.00001 -0.00000 -0.00001 -0.00001 2.77757 R23 2.79973 -0.00000 0.00000 0.00000 0.00001 2.79974 R24 2.78147 -0.00001 -0.00001 -0.00002 -0.00003 2.78144 R25 2.98044 0.00000 0.00002 0.00001 0.00004 2.98047 R26 2.54473 0.00000 0.00001 -0.00000 0.00000 2.54473 R27 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74579 0.00001 -0.00001 0.00003 0.00002 2.74580 R29 2.54362 0.00000 -0.00001 0.00001 0.00000 2.54362 R30 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R31 2.51842 0.00000 -0.00000 0.00000 0.00000 2.51843 R32 2.79263 -0.00001 0.00001 -0.00003 -0.00002 2.79261 R33 2.05130 -0.00000 0.00000 -0.00001 -0.00000 2.05130 R34 2.58548 0.00001 -0.00000 0.00001 0.00001 2.58549 R35 2.04118 -0.00000 0.00001 -0.00001 -0.00000 2.04118 R36 2.78761 0.00000 -0.00000 0.00001 0.00000 2.78762 R37 2.64819 0.00001 -0.00000 0.00001 0.00001 2.64820 R38 2.64698 0.00001 0.00001 0.00001 0.00002 2.64700 R39 2.61856 -0.00000 -0.00002 0.00000 -0.00001 2.61855 R40 2.04945 -0.00000 0.00001 -0.00001 -0.00000 2.04945 R41 2.64600 0.00001 0.00001 0.00000 0.00001 2.64602 R42 2.04857 -0.00000 0.00001 -0.00000 0.00000 2.04858 R43 2.64380 0.00001 -0.00000 0.00001 0.00001 2.64381 R44 2.71741 -0.00001 -0.00001 -0.00001 -0.00002 2.71740 R45 2.62078 -0.00001 -0.00001 -0.00001 -0.00002 2.62077 R46 2.04888 -0.00000 0.00001 -0.00000 0.00000 2.04889 R47 2.04736 -0.00000 -0.00000 -0.00001 -0.00001 2.04736 A1 1.55368 -0.00000 0.00004 -0.00005 -0.00001 1.55366 A2 1.87025 0.00000 -0.00003 0.00007 0.00005 1.87030 A3 1.79476 0.00001 0.00006 -0.00001 0.00005 1.79481 A4 1.79492 0.00002 -0.00002 0.00009 0.00008 1.79499 A5 1.91223 -0.00002 0.00002 -0.00009 -0.00006 1.91217 A6 2.09747 0.00000 -0.00004 0.00004 -0.00001 2.09747 A7 2.27346 0.00001 0.00002 0.00005 0.00007 2.27353 A8 1.94938 -0.00001 0.00002 -0.00004 -0.00002 1.94937 A9 1.99865 -0.00001 -0.00001 -0.00006 -0.00007 1.99858 A10 2.15956 0.00001 0.00003 0.00002 0.00004 2.15961 A11 2.12497 0.00001 -0.00001 0.00004 0.00003 2.12500 A12 1.92420 0.00001 -0.00005 0.00006 0.00001 1.92421 A13 2.21690 0.00000 0.00000 0.00001 0.00002 2.21692 A14 2.14208 -0.00001 0.00004 -0.00007 -0.00003 2.14205 A15 1.92418 -0.00000 -0.00001 -0.00001 -0.00002 1.92416 A16 1.88812 0.00000 -0.00000 0.00004 0.00004 1.88815 A17 1.90412 0.00000 -0.00001 0.00001 0.00000 1.90412 A18 1.96312 0.00000 0.00000 -0.00001 -0.00000 1.96311 A19 1.87329 -0.00000 0.00001 -0.00003 -0.00002 1.87327 A20 1.91045 -0.00000 0.00001 -0.00000 0.00000 1.91046 A21 1.97952 0.00000 0.00001 0.00001 0.00002 1.97954 A22 2.00573 -0.00000 -0.00004 0.00005 0.00001 2.00574 A23 2.00197 -0.00000 0.00002 -0.00005 -0.00002 2.00195 A24 2.11756 -0.00000 0.00002 -0.00005 -0.00003 2.11753 A25 2.10844 -0.00000 -0.00003 0.00001 -0.00001 2.10843 A26 2.03178 -0.00000 -0.00002 0.00006 0.00003 2.03182 A27 2.14709 0.00001 0.00004 0.00000 0.00005 2.14714 A28 1.94747 -0.00000 0.00000 -0.00002 -0.00001 1.94746 A29 2.07702 -0.00000 -0.00002 0.00000 -0.00002 2.07701 A30 2.10652 0.00000 -0.00000 -0.00003 -0.00004 2.10648 A31 2.10015 0.00000 -0.00002 0.00001 -0.00001 2.10014 A32 2.08550 -0.00000 0.00002 -0.00002 0.00000 2.08550 A33 2.09745 -0.00000 0.00000 0.00001 0.00001 2.09745 A34 2.10961 0.00001 0.00002 -0.00000 0.00002 2.10964 A35 2.07431 -0.00000 -0.00003 0.00000 -0.00003 2.07429 A36 2.08174 -0.00001 0.00003 -0.00003 -0.00000 2.08173 A37 2.01734 0.00000 0.00002 -0.00001 0.00001 2.01735 A38 2.06541 -0.00001 -0.00001 -0.00002 -0.00003 2.06538 A39 2.18091 0.00000 0.00002 0.00001 0.00003 2.18093 A40 2.15369 -0.00001 -0.00001 -0.00001 -0.00002 2.15367 A41 2.06066 -0.00000 0.00003 -0.00002 0.00000 2.06067 A42 2.12914 -0.00001 -0.00003 0.00002 -0.00001 2.12913 A43 2.08483 0.00001 0.00000 0.00001 0.00001 2.08484 A44 2.18394 -0.00001 -0.00001 -0.00003 -0.00004 2.18390 A45 2.03194 0.00001 0.00002 0.00003 0.00004 2.03198 A46 2.12914 -0.00000 0.00004 -0.00001 0.00003 2.12917 A47 1.93503 0.00000 0.00001 0.00000 0.00002 1.93505 A48 1.94922 0.00000 -0.00003 0.00002 -0.00002 1.94920 A49 1.99291 0.00001 -0.00003 0.00006 0.00002 1.99293 A50 2.19249 -0.00001 0.00002 -0.00005 -0.00003 2.19246 A51 2.09772 0.00001 0.00001 -0.00001 0.00001 2.09772 A52 1.93198 0.00000 -0.00003 0.00004 0.00001 1.93199 A53 2.10069 0.00000 0.00002 -0.00002 0.00000 2.10070 A54 2.25050 -0.00000 0.00001 -0.00002 -0.00001 2.25049 A55 1.99676 0.00000 0.00001 -0.00000 0.00000 1.99677 A56 2.07860 -0.00000 0.00000 -0.00001 -0.00000 2.07859 A57 2.20780 -0.00000 -0.00001 0.00001 0.00000 2.20781 A58 2.11630 -0.00000 0.00000 -0.00000 0.00000 2.11630 A59 2.08748 0.00000 -0.00000 0.00000 -0.00000 2.08748 A60 2.07941 0.00000 -0.00000 0.00000 0.00000 2.07941 A61 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A62 2.10089 0.00000 -0.00001 0.00002 0.00000 2.10089 A63 2.07579 -0.00000 0.00001 -0.00001 -0.00000 2.07579 A64 2.08705 -0.00000 0.00001 -0.00001 0.00000 2.08706 A65 2.10231 -0.00000 0.00001 -0.00001 0.00000 2.10231 A66 2.09382 0.00000 -0.00002 0.00002 -0.00001 2.09381 A67 2.10011 0.00000 -0.00002 0.00002 -0.00000 2.10011 A68 2.09090 -0.00000 0.00001 -0.00001 -0.00000 2.09090 A69 2.09217 -0.00000 0.00001 -0.00001 0.00001 2.09218 A70 2.08730 -0.00000 0.00002 -0.00002 0.00000 2.08730 A71 2.09335 0.00000 -0.00002 0.00001 -0.00001 2.09335 A72 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A73 2.10601 0.00000 -0.00001 0.00001 -0.00000 2.10601 A74 2.07840 0.00000 -0.00001 0.00000 -0.00001 2.07839 A75 2.09878 -0.00000 0.00002 -0.00001 0.00001 2.09879 A76 3.14170 -0.00000 -0.00006 0.00002 -0.00004 3.14166 A77 3.14180 -0.00002 -0.00006 -0.00042 -0.00047 3.14133 D1 0.00862 0.00000 0.00006 -0.00007 -0.00001 0.00861 D2 3.13750 0.00000 0.00006 -0.00005 0.00001 3.13751 D3 -0.00974 -0.00000 -0.00006 0.00009 0.00004 -0.00970 D4 3.12811 0.00000 0.00002 0.00004 0.00006 3.12818 D5 -0.89818 -0.00000 0.00022 -0.00003 0.00019 -0.89800 D6 1.64457 -0.00000 0.00022 -0.00003 0.00019 1.64476 D7 2.86395 0.00000 0.00022 -0.00000 0.00021 2.86416 D8 -0.00678 0.00000 -0.00008 0.00025 0.00017 -0.00661 D9 3.13465 -0.00000 -0.00002 -0.00003 -0.00006 3.13459 D10 0.00544 0.00001 0.00013 -0.00014 -0.00001 0.00542 D11 -3.13125 -0.00000 0.00002 -0.00010 -0.00008 -3.13132 D12 -0.00148 0.00001 0.00009 0.00014 0.00023 -0.00125 D13 3.13359 0.00001 -0.00006 0.00019 0.00013 3.13372 D14 0.00521 -0.00001 -0.00001 -0.00025 -0.00025 0.00496 D15 -3.13622 -0.00000 -0.00006 0.00003 -0.00003 -3.13625 D16 -0.00267 -0.00001 -0.00014 0.00000 -0.00014 -0.00281 D17 3.13427 -0.00000 -0.00004 -0.00004 -0.00008 3.13419 D18 -3.13687 -0.00001 0.00002 -0.00005 -0.00003 -3.13689 D19 0.00007 -0.00000 0.00012 -0.00009 0.00003 0.00010 D20 -0.82752 0.00000 -0.00015 -0.00004 -0.00019 -0.82771 D21 -2.98077 0.00000 -0.00015 -0.00005 -0.00020 -2.98096 D22 1.22548 -0.00000 -0.00015 -0.00007 -0.00022 1.22525 D23 2.30602 -0.00000 -0.00033 0.00001 -0.00031 2.30570 D24 0.15277 -0.00000 -0.00033 0.00000 -0.00032 0.15245 D25 -1.92417 -0.00000 -0.00033 -0.00002 -0.00035 -1.92452 D26 -0.00492 -0.00000 -0.00004 0.00002 -0.00001 -0.00493 D27 -3.13455 -0.00000 -0.00004 0.00000 -0.00003 -3.13459 D28 -0.00292 0.00000 -0.00001 0.00005 0.00004 -0.00287 D29 -3.13775 0.00000 -0.00001 0.00003 0.00001 -3.13774 D30 1.20788 0.00000 -0.00009 -0.00001 -0.00009 1.20779 D31 -1.29214 0.00000 -0.00006 -0.00005 -0.00012 -1.29226 D32 -2.59613 -0.00000 -0.00007 -0.00006 -0.00013 -2.59625 D33 -2.96637 0.00000 -0.00009 0.00003 -0.00006 -2.96643 D34 0.81680 0.00000 -0.00007 -0.00002 -0.00008 0.81671 D35 -0.48719 -0.00000 -0.00007 -0.00002 -0.00009 -0.48728 D36 -0.86407 0.00000 -0.00008 0.00000 -0.00007 -0.86414 D37 2.91910 -0.00000 -0.00005 -0.00004 -0.00010 2.91900 D38 1.61511 -0.00000 -0.00006 -0.00005 -0.00011 1.61501 D39 -0.04074 -0.00000 0.00006 -0.00004 0.00001 -0.04073 D40 -2.56014 -0.00001 0.00001 -0.00011 -0.00010 -2.56024 D41 2.45041 0.00000 0.00005 -0.00001 0.00004 2.45045 D42 -0.06898 -0.00000 0.00000 -0.00008 -0.00008 -0.06906 D43 0.07502 -0.00000 0.00010 -0.00010 0.00001 0.07503 D44 2.66953 -0.00000 0.00004 -0.00007 -0.00003 2.66950 D45 -2.39627 -0.00000 0.00009 -0.00006 0.00002 -2.39624 D46 0.19824 -0.00000 0.00002 -0.00004 -0.00001 0.19823 D47 -2.86929 -0.00000 -0.00008 -0.00009 -0.00017 -2.86946 D48 0.28699 -0.00000 -0.00006 -0.00008 -0.00013 0.28686 D49 -0.28104 0.00000 -0.00002 -0.00002 -0.00004 -0.28108 D50 2.87525 0.00000 -0.00000 -0.00001 -0.00001 2.87524 D51 2.30003 0.00000 -0.00005 -0.00011 -0.00017 2.29986 D52 -0.82687 0.00000 -0.00003 -0.00010 -0.00013 -0.82700 D53 0.06141 0.00000 0.00014 0.00006 0.00020 0.06161 D54 3.06570 0.00000 0.00009 0.00014 0.00023 3.06594 D55 -2.48419 -0.00000 0.00011 -0.00003 0.00008 -2.48411 D56 0.52011 0.00000 0.00006 0.00005 0.00011 0.52022 D57 1.22869 0.00000 0.00014 0.00005 0.00020 1.22888 D58 -2.05021 0.00000 0.00010 0.00013 0.00023 -2.04998 D59 -0.20690 0.00000 -0.00001 0.00012 0.00011 -0.20678 D60 -2.55918 0.00000 -0.00001 0.00010 0.00008 -2.55910 D61 2.32221 0.00000 -0.00004 0.00002 -0.00001 2.32220 D62 -0.03008 -0.00000 -0.00004 0.00000 -0.00004 -0.03011 D63 3.13380 0.00000 -0.00006 0.00012 0.00005 3.13385 D64 -0.21012 -0.00000 0.00004 -0.00004 0.00001 -0.21012 D65 -0.02259 0.00000 -0.00008 0.00010 0.00002 -0.02257 D66 2.91668 -0.00000 0.00003 -0.00005 -0.00003 2.91665 D67 -2.83362 -0.00000 0.00001 -0.00007 -0.00006 -2.83368 D68 0.50839 -0.00000 -0.00010 0.00003 -0.00007 0.50832 D69 0.50618 0.00000 -0.00010 0.00008 -0.00001 0.50617 D70 -2.43498 -0.00000 -0.00021 0.00018 -0.00003 -2.43502 D71 -0.27041 -0.00000 0.00014 -0.00007 0.00008 -0.27033 D72 2.65573 -0.00000 0.00027 -0.00018 0.00009 2.65581 D73 2.74664 0.00000 -0.00017 0.00007 -0.00010 2.74654 D74 -0.25207 -0.00000 -0.00013 -0.00000 -0.00013 -0.25220 D75 -0.11814 0.00000 -0.00029 0.00003 -0.00026 -0.11840 D76 3.01003 0.00000 -0.00029 0.00006 -0.00023 3.00980 D77 1.20190 -0.00000 -0.00027 -0.00001 -0.00028 1.20162 D78 -1.95311 -0.00000 -0.00027 0.00001 -0.00026 -1.95337 D79 -2.73460 0.00000 -0.00024 0.00001 -0.00024 -2.73484 D80 0.39357 -0.00000 -0.00024 0.00003 -0.00021 0.39336 D81 0.00935 -0.00000 0.00005 -0.00010 -0.00005 0.00930 D82 -3.13959 -0.00000 0.00005 -0.00007 -0.00002 -3.13961 D83 -3.12809 -0.00000 -0.00004 -0.00005 -0.00008 -3.12817 D84 0.00616 -0.00000 -0.00003 -0.00002 -0.00005 0.00610 D85 -3.02528 -0.00000 -0.00034 -0.00018 -0.00053 -3.02580 D86 0.11728 -0.00000 -0.00031 -0.00022 -0.00053 0.11675 D87 0.12397 -0.00000 -0.00034 -0.00021 -0.00056 0.12342 D88 -3.01665 -0.00000 -0.00031 -0.00025 -0.00056 -3.01721 D89 -3.13381 -0.00000 0.00000 -0.00002 -0.00002 -3.13384 D90 0.01599 -0.00000 -0.00003 -0.00003 -0.00006 0.01592 D91 0.00682 -0.00000 -0.00003 0.00001 -0.00002 0.00680 D92 -3.12657 -0.00000 -0.00006 0.00000 -0.00006 -3.12663 D93 3.13529 0.00000 -0.00001 0.00002 0.00002 3.13531 D94 -0.00497 0.00000 -0.00000 0.00002 0.00001 -0.00496 D95 -0.00535 0.00000 0.00002 -0.00001 0.00001 -0.00534 D96 3.13756 -0.00000 0.00003 -0.00002 0.00001 3.13757 D97 -0.00351 -0.00000 0.00002 -0.00001 0.00001 -0.00350 D98 -3.14109 -0.00000 -0.00000 -0.00000 -0.00001 -3.14109 D99 3.12999 0.00000 0.00005 0.00000 0.00005 3.13004 D100 -0.00759 0.00000 0.00003 0.00001 0.00003 -0.00755 D101 -0.00133 0.00000 0.00000 0.00000 0.00001 -0.00132 D102 -3.14073 0.00000 -0.00001 0.00002 0.00002 -3.14071 D103 3.13627 0.00000 0.00002 -0.00000 0.00002 3.13629 D104 -0.00313 0.00000 0.00002 0.00002 0.00003 -0.00310 D105 0.00277 -0.00000 -0.00001 -0.00000 -0.00001 0.00275 D106 -3.14013 -0.00000 -0.00001 0.00001 -0.00001 -3.14014 D107 -3.14102 -0.00000 -0.00000 -0.00002 -0.00002 -3.14104 D108 -0.00074 -0.00000 -0.00001 -0.00001 -0.00001 -0.00075 D109 0.00062 0.00000 -0.00000 0.00001 0.00000 0.00062 D110 3.14087 0.00000 -0.00001 0.00001 0.00001 3.14088 D111 -3.13966 -0.00000 0.00000 -0.00001 -0.00000 -3.13966 D112 0.00059 -0.00000 -0.00000 0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002383 0.000006 NO RMS Displacement 0.000476 0.000004 NO Predicted change in Energy=-2.379557D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.627969 5.307284 7.290552 2 9 0 -1.108993 7.935385 3.831174 3 9 0 3.896719 9.618360 3.886479 4 8 0 3.107237 5.624714 4.902486 5 1 0 3.250591 5.387613 3.964601 6 7 0 5.263624 7.451708 0.954566 7 7 0 4.348727 6.050145 2.459601 8 7 0 4.952524 7.083151 3.085574 9 7 0 2.051616 7.542641 8.479514 10 7 0 -0.382707 9.407002 15.452555 11 6 0 4.558771 6.316991 1.183147 12 6 0 5.489532 7.907999 2.174839 13 6 0 4.937690 7.167732 4.537959 14 6 0 3.535938 6.925665 5.063434 15 6 0 2.419528 8.007846 4.925773 16 6 0 1.062924 7.516233 4.589691 17 6 0 0.120478 8.370213 4.147100 18 6 0 0.353216 9.800773 4.249977 19 6 0 1.642240 10.185082 4.199857 20 6 0 2.664692 9.346358 4.364798 21 6 0 3.071155 7.577537 6.296089 22 6 0 2.288313 6.919496 7.362854 23 6 0 0.993137 5.528349 8.867340 24 6 0 1.317437 6.766864 9.349871 25 6 0 0.951734 7.318213 10.668326 26 6 0 0.327103 6.525093 11.640241 27 6 0 -0.019626 7.057498 12.871671 28 6 0 0.261564 8.401126 13.147695 29 6 0 0.889952 9.202814 12.188662 30 6 0 1.230900 8.659725 10.958961 31 6 0 -0.095206 8.958230 14.424469 32 1 0 4.190380 5.671309 0.399215 33 1 0 6.019652 8.809991 2.444255 34 1 0 0.830033 6.466114 4.715651 35 1 0 -0.476929 10.439304 4.546871 36 1 0 3.700302 8.369260 6.690625 37 1 0 0.421481 4.743591 9.340710 38 1 0 0.114237 5.480393 11.441562 39 1 0 -0.502283 6.440310 13.620875 40 1 0 1.105946 10.242091 12.409555 41 1 0 1.717235 9.271031 10.208248 42 1 0 5.326801 8.141287 4.825043 43 1 0 5.579364 6.383475 4.948534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134703 0.000000 3 F 5.943090 5.281347 0.000000 4 O 2.826986 4.925800 4.195802 0.000000 5 H 3.701527 5.051230 4.280514 0.977955 0.000000 6 N 7.613229 7.008500 3.893446 4.855305 4.168105 7 N 5.593966 5.934818 3.869424 2.773081 1.977341 8 N 5.646965 6.166378 2.860674 2.972086 2.558147 9 N 2.567087 5.634782 5.367400 4.193794 5.144524 10 N 9.352476 11.736680 12.334192 11.738371 12.701552 11 C 6.849051 6.461795 4.318026 4.052121 3.211163 12 C 6.917074 6.803288 2.896911 4.281213 3.816864 13 C 4.689594 6.136058 2.741099 2.421640 2.518702 14 C 3.349561 4.910538 2.960742 1.379189 1.911664 15 C 3.675838 3.695113 2.419913 2.480485 2.912067 16 C 3.534598 2.338431 3.597755 2.802659 3.115710 17 C 4.640619 1.341822 3.985698 4.126632 4.327449 18 C 5.573288 2.406891 3.566766 5.044786 5.286984 19 C 5.774558 3.573003 2.345646 4.841163 5.065357 20 C 5.094012 4.064026 1.349320 3.786237 4.021827 21 C 2.868064 4.865954 3.263853 2.399364 3.203716 22 C 1.743706 5.004647 4.685725 2.898362 3.849774 23 C 1.714101 5.964540 7.068801 4.494304 5.399329 24 C 2.543148 6.140768 6.680747 4.928197 5.885622 25 C 3.988796 7.167576 7.743195 6.384281 7.345195 26 C 4.700543 8.064293 9.079168 7.344193 8.291929 27 C 6.076736 9.148114 10.130620 8.679749 9.634248 28 C 6.763508 9.428303 10.023280 9.153676 10.116558 29 C 6.301691 8.686182 8.839659 8.414719 9.368220 30 C 4.985354 7.536917 7.618765 7.029425 7.981662 31 C 8.197043 10.690738 11.288068 10.584712 11.547835 32 H 7.361316 6.707290 5.275078 4.631935 3.698062 33 H 7.419059 7.314784 2.690783 4.966997 4.657448 34 H 2.934229 2.588606 4.475348 2.434854 2.754331 35 H 6.188377 2.679802 4.498763 6.012735 6.304999 36 H 3.745688 5.611954 3.076047 3.328919 4.064931 37 H 2.444690 6.548656 8.098722 5.261890 6.109106 38 H 4.421791 8.089579 9.407934 7.192940 8.108654 39 H 6.774563 9.921774 11.144940 9.471226 10.413254 40 H 7.129448 9.155079 8.990011 9.037778 9.974102 41 H 4.922623 7.102013 6.695936 6.586261 7.511008 42 H 5.271781 6.515337 2.260040 3.356427 3.554396 43 H 4.717707 6.956367 3.797859 2.586359 2.717176 6 7 8 9 10 6 N 0.000000 7 N 2.250899 0.000000 8 N 2.184906 1.350375 0.000000 9 N 8.182305 6.613896 6.141741 0.000000 10 N 15.681069 14.229259 13.667743 7.617419 0.000000 11 C 1.355230 1.320856 2.088365 7.811851 15.413707 12 C 1.322234 2.198669 1.340966 7.190388 14.595477 13 C 3.609374 2.432169 1.454921 4.899575 12.347039 14 C 4.488254 2.864805 2.437919 3.775377 11.377462 15 C 4.916163 3.692751 3.264577 3.602895 10.982864 16 C 5.555554 4.181292 4.192722 4.013593 11.120551 17 C 6.122734 5.109644 5.111950 4.814974 11.364041 18 C 6.363171 5.765134 5.467626 5.086522 11.233627 19 C 5.578321 5.239396 4.671357 5.046340 11.459888 20 C 4.687625 4.163024 3.463047 4.534330 11.499073 21 C 5.775346 4.322471 3.753848 2.409984 9.955751 22 C 7.085328 5.389152 5.041818 1.300487 8.874982 23 C 9.195018 7.251991 7.177951 2.308281 7.765433 24 C 9.301750 7.561629 7.249505 1.377814 6.863204 25 C 10.628610 8.973891 8.576695 2.459879 5.388193 26 C 11.807265 10.034101 9.741061 3.741596 4.831456 27 C 13.041684 11.336158 10.976823 4.880210 3.508983 28 C 13.213417 11.681924 11.179823 5.072789 2.596007 29 C 12.181966 10.796160 10.191353 4.226513 3.509182 30 C 10.854035 9.421776 8.850214 2.840617 4.832654 31 C 14.574805 13.090590 12.552531 6.477285 1.158022 32 H 2.151764 2.100900 3.129007 8.565478 16.170082 33 H 2.153065 3.226295 2.128856 7.333201 14.510772 34 H 5.896938 4.200476 4.475803 4.100956 11.198244 35 H 7.401644 6.848968 6.548138 5.499989 10.954838 36 H 6.015668 4.868297 4.027224 2.569355 9.722103 37 H 10.055230 8.029944 8.070354 3.351669 7.729733 38 H 11.848179 9.946414 9.787768 4.096344 5.635005 39 H 13.953637 12.176147 11.881108 5.845607 3.488641 40 H 12.501572 11.273404 10.569375 4.860715 3.489027 41 H 10.075586 8.794338 8.123201 2.467319 5.650753 42 H 3.931934 3.305272 2.070142 4.943720 12.130314 43 H 4.146395 2.796491 2.086407 5.124109 12.450802 11 12 13 14 15 11 C 0.000000 12 C 2.093102 0.000000 13 C 3.481681 2.537097 0.000000 14 C 4.058731 3.622912 1.516453 0.000000 15 C 4.630615 4.123412 2.682784 1.560909 0.000000 16 C 5.026298 5.057653 3.890751 2.586310 1.481556 17 C 5.718320 5.738484 4.980387 3.819915 2.454235 18 C 6.263296 5.854104 5.294642 4.365509 2.817966 19 C 5.706909 4.907897 4.480927 3.867254 2.423115 20 C 4.784088 3.852858 3.153239 2.665880 1.471874 21 C 5.472125 4.789828 2.596712 1.469829 1.577197 22 C 6.611109 6.175794 3.880831 2.616091 2.672281 23 C 8.507792 8.406537 6.081991 4.784143 4.870159 24 C 8.797955 8.377927 6.035017 4.829131 4.725176 25 C 10.197146 9.647734 7.313815 6.184417 5.967154 26 C 11.282780 10.870002 8.491932 7.328811 7.187550 27 C 12.575041 12.062189 9.697314 8.580675 8.365999 28 C 12.882546 12.164636 9.874966 8.846116 8.509493 29 C 11.954478 11.095464 8.891512 7.934451 7.517786 30 C 10.589129 9.790905 7.562777 6.563337 6.183618 31 C 14.281745 13.503544 11.237393 10.244291 9.871795 32 H 1.080355 3.137423 4.463961 4.874079 5.393055 33 H 3.152716 1.080371 2.872500 4.071808 4.445476 34 H 5.138512 5.499608 4.170933 2.766597 2.224316 35 H 7.325733 6.901644 6.326244 5.358693 3.800660 36 H 5.939789 4.879183 2.758400 2.181452 2.210363 37 H 9.281088 9.329969 7.024174 5.723319 5.842878 38 H 11.211104 10.984499 8.589095 7.380878 7.359205 39 H 13.428572 13.002603 10.612342 9.474839 9.305855 40 H 12.383887 11.375994 9.278792 8.418375 7.919870 41 H 9.912271 8.979072 6.851815 5.939489 5.476622 42 H 4.145037 2.665424 1.087031 2.177558 2.912076 43 H 3.901816 3.166327 1.093333 2.117254 3.552979 16 17 18 19 20 16 C 0.000000 17 C 1.346615 0.000000 18 C 2.416239 1.453015 0.000000 19 C 2.758683 2.369028 1.346027 0.000000 20 C 2.442457 2.733730 2.358516 1.332693 0.000000 21 C 2.636009 3.735369 4.064056 3.638033 2.650251 22 C 3.090001 4.140671 4.662227 4.591951 3.875521 23 C 4.717503 5.578385 6.323222 6.625096 6.135485 24 C 4.825520 5.574250 6.011925 6.189698 5.772335 25 C 6.082875 6.657633 6.907715 7.108926 6.839741 26 C 7.157796 7.719735 8.083734 8.395500 8.145915 27 C 8.365019 8.823887 9.055284 9.367174 9.209307 28 C 8.640870 9.001753 9.007596 9.227815 9.154658 29 C 7.785809 8.121085 7.979245 8.084045 8.023911 30 C 6.473282 6.907843 6.861689 6.941282 6.783083 31 C 10.007171 10.296435 10.219160 10.443494 10.438614 32 H 5.544801 6.155877 6.826761 6.427444 5.617789 33 H 5.553905 6.155757 6.029161 4.912713 3.902811 34 H 1.082984 2.110050 3.400611 3.841412 3.432911 35 H 3.304137 2.190399 1.088581 2.162389 3.331286 36 H 3.478123 4.391430 4.382804 3.706312 2.727028 37 H 5.538156 6.341653 7.176023 7.584751 7.139829 38 H 7.210602 7.846035 8.392954 8.769902 8.457606 39 H 9.228746 9.688383 9.991912 10.362330 10.205381 40 H 8.281451 8.528964 8.206100 8.227394 8.243188 41 H 5.922467 6.332347 6.135321 6.077983 5.920241 42 H 4.315870 5.255265 5.274575 4.259571 2.958183 43 H 4.670133 5.864201 6.283194 5.523918 4.196991 21 22 23 24 25 21 C 0.000000 22 C 1.477784 0.000000 23 C 3.889558 2.424098 0.000000 24 C 3.613627 2.216785 1.368183 0.000000 25 C 4.865763 3.587697 2.539464 1.475143 0.000000 26 C 6.098968 4.722070 3.020940 2.506992 1.401365 27 C 7.284343 5.974337 4.404390 3.778264 2.422033 28 C 7.450946 6.306134 5.206676 4.267217 2.792186 29 C 6.490114 5.518820 4.954141 3.765013 2.422180 30 C 5.128357 4.132615 3.773185 2.485876 1.400734 31 C 8.831914 7.726837 6.620442 5.705189 4.230171 32 H 6.297578 7.325850 9.052731 9.464052 10.892922 33 H 5.004918 6.456739 8.791533 8.600740 9.774689 34 H 2.958999 3.056111 4.259405 4.669477 6.014584 35 H 4.882456 5.288230 6.704105 6.306773 7.018155 36 H 1.085500 2.132468 4.487494 3.913733 4.947871 37 H 4.931707 3.483036 1.080146 2.212794 2.944897 38 H 6.294225 4.840815 2.720548 2.734569 2.162609 39 H 8.228926 6.868761 5.065969 4.653975 3.406233 40 H 6.952436 6.156852 5.897404 4.635040 3.406570 41 H 4.472807 3.735253 4.041042 2.677219 2.147361 42 H 2.751314 4.143147 6.476747 6.199847 7.345925 43 H 3.087523 4.116707 6.092763 6.138630 7.416516 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407532 1.400212 0.000000 29 C 2.790655 2.428212 1.399043 0.000000 30 C 2.416122 2.790951 2.407705 1.386851 0.000000 31 C 3.721616 2.455539 1.437985 2.455441 3.722554 32 H 11.916984 13.236609 13.616579 12.741876 11.366502 33 H 11.054050 12.176827 12.160854 11.019147 9.770104 34 H 6.943080 8.221455 8.669878 7.958580 6.629596 35 H 8.141463 8.997113 8.869820 7.860931 6.870115 36 H 6.267226 7.332388 7.315714 6.230673 4.939737 37 H 2.910413 4.244577 5.281692 5.311776 4.313931 38 H 1.084520 2.133165 3.385746 3.875088 3.404114 39 H 2.148948 1.084060 2.156887 3.408956 3.874986 40 H 3.874857 3.409119 2.155686 1.084225 2.150284 41 H 3.394591 3.874305 3.393532 2.147345 1.083415 42 H 8.605579 9.721476 9.746316 8.662294 7.393925 43 H 8.507952 9.725179 9.978785 9.075170 7.759876 31 32 33 34 35 31 C 0.000000 32 H 15.029232 0.000000 33 H 13.451356 4.168903 0.000000 34 H 10.066174 5.527681 6.130672 0.000000 35 H 9.995311 7.856245 7.020058 4.186033 0.000000 36 H 8.635109 6.863014 4.858528 3.970003 5.131278 37 H 6.623802 9.747594 9.769147 4.952290 7.498612 38 H 4.586605 11.772205 11.265509 6.835341 8.513345 39 H 2.674210 14.050791 13.155526 9.004374 9.916156 40 H 2.674124 13.215674 11.202796 8.574981 8.022855 41 H 4.599925 10.737391 8.888359 6.230835 6.183074 42 H 11.055068 5.194247 2.568143 4.799905 6.248323 43 H 11.341228 4.809653 3.514719 4.755755 7.299984 36 37 38 39 40 36 H 0.000000 37 H 5.560494 0.000000 38 H 6.616405 2.247411 0.000000 39 H 8.331322 4.695956 2.459866 0.000000 40 H 6.553193 6.334020 4.959261 4.302004 0.000000 41 H 4.137561 4.788457 4.296464 4.958353 2.482416 42 H 2.485532 7.483165 8.833431 10.688227 8.930499 43 H 3.241774 6.970236 8.534787 10.592410 9.516682 41 42 43 41 H 0.000000 42 H 6.579071 0.000000 43 H 7.135728 1.780152 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276068 0.0637626 0.0618692 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2407432777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000007 -0.000040 0.000016 Rot= 1.000000 0.000001 -0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1232 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3416 2672. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364778 A.U. after 6 cycles NFock= 6 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 -0.000001716 -0.000008325 0.000005924 2 9 0.000006144 0.000005250 0.000000010 3 9 0.000001931 0.000002880 -0.000000413 4 8 0.000000598 -0.000012124 -0.000011918 5 1 -0.000001933 0.000008157 0.000013871 6 7 0.000027609 0.000008331 -0.000007874 7 7 0.000002223 -0.000013127 -0.000001340 8 7 -0.000002877 0.000005548 -0.000013562 9 7 0.000000614 0.000002109 -0.000004290 10 7 0.000006449 -0.000001960 0.000010743 11 6 -0.000017288 0.000011099 0.000021921 12 6 -0.000012081 0.000005785 -0.000009947 13 6 0.000010004 -0.000004772 -0.000000332 14 6 -0.000014274 0.000018219 0.000004264 15 6 0.000012574 -0.000014505 -0.000020338 16 6 -0.000000592 0.000011983 0.000002506 17 6 -0.000014817 -0.000009875 0.000000122 18 6 0.000004255 0.000005674 0.000005731 19 6 0.000005333 0.000011661 -0.000005580 20 6 -0.000008857 -0.000006268 0.000010995 21 6 0.000008274 -0.000001280 0.000006803 22 6 -0.000001015 0.000010310 -0.000003833 23 6 -0.000001311 -0.000002736 -0.000007678 24 6 -0.000001992 -0.000005827 0.000006408 25 6 0.000001064 -0.000003275 -0.000001773 26 6 -0.000003045 -0.000006618 -0.000003976 27 6 -0.000002156 -0.000004707 0.000007445 28 6 0.000006936 -0.000003911 0.000002940 29 6 0.000003300 0.000004108 -0.000000106 30 6 0.000002255 0.000001068 0.000003335 31 6 -0.000012433 -0.000007464 -0.000015459 32 1 0.000000617 0.000003595 0.000002089 33 1 -0.000000594 0.000000131 0.000003199 34 1 0.000001828 0.000001298 -0.000001616 35 1 -0.000000815 -0.000000790 0.000002082 36 1 -0.000000909 -0.000002266 0.000000120 37 1 0.000001166 0.000000611 -0.000000546 38 1 -0.000002135 0.000001186 0.000000479 39 1 0.000000646 -0.000003315 -0.000002329 40 1 0.000000890 -0.000004275 0.000000649 41 1 -0.000000758 -0.000001955 0.000002480 42 1 -0.000000117 -0.000002185 0.000000541 43 1 -0.000002995 0.000002554 -0.000001750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027609 RMS 0.000007411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016312 RMS 0.000003591 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= -2.08D-08 DEPred=-2.38D-08 R= 8.73D-01 Trust test= 8.73D-01 RLast= 1.76D-03 DXMaxT set to 3.28D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00219 0.00719 0.01053 0.01144 Eigenvalues --- 0.01443 0.01464 0.01561 0.01707 0.01782 Eigenvalues --- 0.01787 0.01816 0.01867 0.02010 0.02085 Eigenvalues --- 0.02091 0.02112 0.02144 0.02151 0.02179 Eigenvalues --- 0.02182 0.02206 0.02208 0.02213 0.02283 Eigenvalues --- 0.02345 0.02381 0.02434 0.02496 0.02517 Eigenvalues --- 0.02551 0.02629 0.02918 0.03429 0.04501 Eigenvalues --- 0.04868 0.05660 0.05876 0.06065 0.06843 Eigenvalues --- 0.08343 0.08987 0.09230 0.10993 0.12572 Eigenvalues --- 0.12866 0.15360 0.15816 0.15982 0.15988 Eigenvalues --- 0.16000 0.16001 0.16006 0.16047 0.16146 Eigenvalues --- 0.16376 0.17353 0.17790 0.20400 0.21069 Eigenvalues --- 0.22008 0.22413 0.22821 0.23113 0.23516 Eigenvalues --- 0.23710 0.24064 0.24276 0.24590 0.24695 Eigenvalues --- 0.24997 0.25100 0.25972 0.26503 0.26941 Eigenvalues --- 0.29392 0.30179 0.30401 0.31269 0.33091 Eigenvalues --- 0.33380 0.34247 0.34336 0.34656 0.34956 Eigenvalues --- 0.35034 0.35182 0.35244 0.35292 0.35403 Eigenvalues --- 0.35438 0.35553 0.35561 0.35680 0.35825 Eigenvalues --- 0.35959 0.35992 0.38329 0.39865 0.41890 Eigenvalues --- 0.42499 0.44173 0.45456 0.45796 0.46483 Eigenvalues --- 0.47153 0.47975 0.48029 0.48536 0.50141 Eigenvalues --- 0.50803 0.51751 0.51888 0.51991 0.54728 Eigenvalues --- 0.55308 0.55519 0.57334 0.58525 0.61105 Eigenvalues --- 0.64305 0.69503 1.30324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.67435804D-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: 1.48656 -0.34595 -0.14061 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044192 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 3.29513 0.00001 -0.00001 0.00001 0.00001 3.29513 R2 3.23918 -0.00000 0.00000 -0.00001 -0.00001 3.23918 R3 2.53568 -0.00001 -0.00001 -0.00001 -0.00002 2.53566 R4 2.54985 0.00000 0.00002 0.00000 0.00002 2.54987 R5 1.84807 -0.00002 0.00002 -0.00002 0.00000 1.84807 R6 2.60629 0.00001 -0.00001 0.00001 -0.00000 2.60629 R7 2.56101 0.00001 -0.00001 0.00002 0.00000 2.56102 R8 2.49866 -0.00001 -0.00001 -0.00001 -0.00001 2.49865 R9 2.55184 -0.00000 0.00002 -0.00000 0.00002 2.55186 R10 2.49606 -0.00001 0.00001 -0.00001 -0.00000 2.49605 R11 2.53406 0.00000 0.00001 0.00000 0.00001 2.53407 R12 2.74940 0.00000 -0.00001 -0.00000 -0.00001 2.74939 R13 2.45756 0.00000 -0.00000 0.00000 -0.00000 2.45756 R14 2.60369 0.00001 -0.00000 0.00001 0.00001 2.60370 R15 2.18834 0.00001 -0.00000 0.00000 0.00000 2.18835 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86568 0.00001 0.00001 0.00001 0.00002 2.86570 R19 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R20 2.06610 -0.00000 -0.00000 -0.00000 -0.00001 2.06609 R21 2.94969 -0.00001 0.00001 -0.00004 -0.00003 2.94966 R22 2.77757 -0.00000 -0.00001 -0.00000 -0.00001 2.77757 R23 2.79974 -0.00000 -0.00000 0.00000 0.00000 2.79974 R24 2.78144 -0.00000 -0.00002 0.00000 -0.00002 2.78142 R25 2.98047 0.00000 0.00002 0.00003 0.00005 2.98052 R26 2.54473 -0.00000 0.00001 -0.00000 0.00000 2.54474 R27 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R28 2.74580 0.00001 -0.00000 0.00001 0.00001 2.74581 R29 2.54362 0.00000 0.00001 -0.00000 0.00001 2.54363 R30 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51843 0.00000 0.00000 0.00000 0.00001 2.51843 R32 2.79261 0.00000 -0.00001 0.00001 -0.00000 2.79260 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58549 0.00000 0.00001 -0.00000 0.00000 2.58550 R35 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R36 2.78762 0.00000 0.00000 0.00000 0.00000 2.78762 R37 2.64820 0.00000 0.00000 0.00000 0.00001 2.64820 R38 2.64700 0.00000 0.00001 0.00000 0.00002 2.64702 R39 2.61855 0.00000 -0.00001 0.00000 -0.00001 2.61854 R40 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R41 2.64602 0.00000 0.00001 -0.00000 0.00001 2.64603 R42 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R43 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R44 2.71740 -0.00000 -0.00001 -0.00000 -0.00001 2.71739 R45 2.62077 -0.00000 -0.00001 -0.00000 -0.00001 2.62076 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04736 -0.00000 -0.00000 -0.00000 -0.00001 2.04735 A1 1.55366 0.00000 0.00000 0.00001 0.00001 1.55367 A2 1.87030 -0.00001 0.00003 -0.00003 0.00000 1.87030 A3 1.79481 -0.00001 0.00004 -0.00002 0.00002 1.79482 A4 1.79499 -0.00001 0.00004 -0.00003 0.00000 1.79500 A5 1.91217 0.00001 -0.00003 0.00003 -0.00001 1.91216 A6 2.09747 -0.00001 -0.00002 -0.00002 -0.00003 2.09743 A7 2.27353 -0.00000 0.00005 -0.00001 0.00004 2.27356 A8 1.94937 0.00000 -0.00000 0.00001 0.00000 1.94937 A9 1.99858 0.00001 -0.00004 0.00003 -0.00001 1.99857 A10 2.15961 -0.00001 0.00003 -0.00001 0.00001 2.15962 A11 2.12500 -0.00001 0.00001 -0.00002 -0.00000 2.12499 A12 1.92421 0.00000 -0.00000 -0.00001 -0.00001 1.92420 A13 2.21692 0.00000 0.00001 0.00001 0.00002 2.21693 A14 2.14205 -0.00000 -0.00000 -0.00001 -0.00001 2.14204 A15 1.92416 0.00000 -0.00001 -0.00001 -0.00002 1.92414 A16 1.88815 -0.00000 0.00002 -0.00000 0.00002 1.88817 A17 1.90412 0.00000 -0.00000 0.00001 0.00000 1.90412 A18 1.96311 -0.00000 0.00000 0.00000 0.00000 1.96312 A19 1.87327 -0.00000 -0.00001 0.00000 -0.00001 1.87326 A20 1.91046 0.00000 0.00000 -0.00000 0.00000 1.91046 A21 1.97954 0.00000 0.00002 -0.00001 0.00000 1.97955 A22 2.00574 -0.00000 -0.00001 -0.00000 -0.00001 2.00573 A23 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A24 2.11753 -0.00000 -0.00002 0.00001 -0.00001 2.11753 A25 2.10843 -0.00000 -0.00001 -0.00000 -0.00001 2.10842 A26 2.03182 0.00000 0.00000 0.00002 0.00003 2.03185 A27 2.14714 0.00000 0.00002 0.00004 0.00006 2.14720 A28 1.94746 -0.00000 0.00000 -0.00001 -0.00001 1.94745 A29 2.07701 0.00000 -0.00000 -0.00003 -0.00003 2.07698 A30 2.10648 -0.00000 -0.00001 -0.00003 -0.00004 2.10644 A31 2.10014 0.00000 -0.00001 0.00001 -0.00000 2.10013 A32 2.08550 -0.00000 0.00001 -0.00001 -0.00000 2.08550 A33 2.09745 -0.00000 0.00000 0.00000 0.00001 2.09746 A34 2.10964 0.00000 0.00001 0.00001 0.00003 2.10966 A35 2.07429 0.00000 -0.00002 0.00001 -0.00002 2.07427 A36 2.08173 -0.00000 0.00001 -0.00001 -0.00000 2.08173 A37 2.01735 0.00000 0.00001 0.00001 0.00002 2.01737 A38 2.06538 -0.00000 -0.00002 -0.00001 -0.00003 2.06535 A39 2.18093 0.00000 0.00001 0.00001 0.00002 2.18096 A40 2.15367 -0.00001 -0.00003 -0.00001 -0.00004 2.15363 A41 2.06067 -0.00000 -0.00000 0.00001 0.00000 2.06067 A42 2.12913 -0.00000 -0.00001 -0.00001 -0.00002 2.12911 A43 2.08484 0.00001 0.00002 0.00001 0.00002 2.08486 A44 2.18390 0.00000 -0.00002 0.00002 -0.00000 2.18390 A45 2.03198 0.00000 0.00002 0.00000 0.00002 2.03201 A46 2.12917 0.00000 0.00003 -0.00002 0.00001 2.12918 A47 1.93505 0.00000 0.00001 0.00000 0.00001 1.93506 A48 1.94920 -0.00000 -0.00002 -0.00000 -0.00002 1.94919 A49 1.99293 -0.00000 0.00001 -0.00001 -0.00001 1.99292 A50 2.19246 0.00000 -0.00001 0.00001 0.00000 2.19247 A51 2.09772 0.00000 0.00000 0.00000 0.00001 2.09773 A52 1.93199 0.00000 -0.00000 0.00000 -0.00000 1.93198 A53 2.10070 0.00000 0.00000 0.00001 0.00001 2.10071 A54 2.25049 -0.00000 0.00000 -0.00001 -0.00001 2.25049 A55 1.99677 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A56 2.07859 0.00000 -0.00000 0.00000 0.00000 2.07859 A57 2.20781 -0.00000 0.00000 -0.00000 -0.00000 2.20781 A58 2.11630 -0.00000 0.00000 -0.00000 -0.00000 2.11630 A59 2.08748 0.00000 -0.00000 0.00000 0.00000 2.08748 A60 2.07941 -0.00000 -0.00000 -0.00000 -0.00000 2.07941 A61 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A62 2.10089 0.00000 0.00000 0.00001 0.00001 2.10090 A63 2.07579 -0.00000 -0.00000 -0.00001 -0.00001 2.07578 A64 2.08706 -0.00000 0.00000 -0.00000 0.00000 2.08706 A65 2.10231 -0.00000 0.00000 -0.00000 0.00000 2.10231 A66 2.09381 0.00000 -0.00001 0.00001 -0.00000 2.09381 A67 2.10011 0.00000 -0.00001 0.00001 0.00000 2.10011 A68 2.09090 -0.00000 0.00000 -0.00001 -0.00001 2.09089 A69 2.09218 -0.00000 0.00001 -0.00000 0.00000 2.09218 A70 2.08730 -0.00000 0.00001 -0.00001 -0.00000 2.08730 A71 2.09335 0.00000 -0.00001 0.00000 -0.00000 2.09334 A72 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A73 2.10601 0.00000 -0.00000 0.00000 -0.00000 2.10601 A74 2.07839 0.00000 -0.00000 0.00000 -0.00000 2.07839 A75 2.09879 -0.00000 0.00001 -0.00000 0.00000 2.09879 A76 3.14166 0.00000 -0.00004 0.00002 -0.00002 3.14164 A77 3.14133 0.00001 -0.00015 0.00052 0.00037 3.14170 D1 0.00861 0.00000 -0.00001 0.00008 0.00006 0.00867 D2 3.13751 0.00000 0.00001 0.00004 0.00005 3.13757 D3 -0.00970 -0.00000 0.00002 -0.00008 -0.00005 -0.00976 D4 3.12818 0.00000 0.00005 -0.00001 0.00005 3.12822 D5 -0.89800 -0.00000 0.00019 -0.00005 0.00014 -0.89786 D6 1.64476 -0.00000 0.00017 -0.00005 0.00012 1.64488 D7 2.86416 0.00000 0.00018 -0.00003 0.00015 2.86431 D8 -0.00661 -0.00001 0.00009 -0.00023 -0.00014 -0.00675 D9 3.13459 -0.00000 -0.00001 -0.00002 -0.00003 3.13456 D10 0.00542 0.00001 -0.00004 0.00022 0.00018 0.00560 D11 -3.13132 0.00000 -0.00003 0.00004 0.00001 -3.13132 D12 -0.00125 -0.00000 0.00007 0.00000 0.00007 -0.00118 D13 3.13372 -0.00000 -0.00001 0.00004 0.00003 3.13375 D14 0.00496 0.00001 -0.00010 0.00015 0.00005 0.00501 D15 -3.13625 -0.00000 -0.00000 -0.00006 -0.00006 -3.13630 D16 -0.00281 -0.00000 -0.00002 -0.00015 -0.00016 -0.00297 D17 3.13419 0.00000 -0.00003 0.00002 -0.00000 3.13419 D18 -3.13689 -0.00001 0.00007 -0.00019 -0.00012 -3.13701 D19 0.00010 0.00000 0.00006 -0.00002 0.00004 0.00014 D20 -0.82771 -0.00000 -0.00019 0.00003 -0.00016 -0.82787 D21 -2.98096 -0.00000 -0.00020 0.00004 -0.00016 -2.98113 D22 1.22525 -0.00000 -0.00021 0.00004 -0.00018 1.22508 D23 2.30570 0.00000 -0.00028 0.00008 -0.00020 2.30550 D24 0.15245 0.00000 -0.00029 0.00008 -0.00021 0.15224 D25 -1.92452 0.00000 -0.00031 0.00008 -0.00022 -1.92474 D26 -0.00493 -0.00000 -0.00000 -0.00005 -0.00005 -0.00499 D27 -3.13459 -0.00000 -0.00002 -0.00002 -0.00004 -3.13463 D28 -0.00287 -0.00000 0.00002 -0.00001 0.00001 -0.00287 D29 -3.13774 0.00000 -0.00000 0.00001 0.00001 -3.13772 D30 1.20779 0.00000 -0.00009 0.00008 -0.00000 1.20778 D31 -1.29226 0.00000 -0.00008 0.00009 0.00002 -1.29224 D32 -2.59625 -0.00000 -0.00008 0.00006 -0.00001 -2.59627 D33 -2.96643 0.00000 -0.00007 0.00008 0.00001 -2.96641 D34 0.81671 0.00000 -0.00006 0.00009 0.00003 0.81674 D35 -0.48728 -0.00000 -0.00005 0.00006 0.00000 -0.48728 D36 -0.86414 0.00000 -0.00007 0.00008 0.00001 -0.86413 D37 2.91900 0.00000 -0.00006 0.00009 0.00003 2.91903 D38 1.61501 -0.00000 -0.00006 0.00006 0.00000 1.61501 D39 -0.04073 0.00000 0.00001 0.00006 0.00006 -0.04067 D40 -2.56024 -0.00000 -0.00003 -0.00005 -0.00008 -2.56032 D41 2.45045 0.00000 0.00000 0.00005 0.00005 2.45050 D42 -0.06906 -0.00000 -0.00003 -0.00006 -0.00009 -0.06915 D43 0.07503 -0.00000 0.00005 -0.00004 0.00000 0.07504 D44 2.66950 -0.00000 0.00001 0.00000 0.00001 2.66951 D45 -2.39624 -0.00000 0.00003 -0.00002 0.00001 -2.39623 D46 0.19823 0.00000 -0.00001 0.00003 0.00002 0.19824 D47 -2.86946 -0.00000 -0.00004 -0.00013 -0.00017 -2.86963 D48 0.28686 -0.00000 -0.00002 -0.00014 -0.00016 0.28670 D49 -0.28108 0.00000 -0.00000 -0.00002 -0.00003 -0.28111 D50 2.87524 0.00000 0.00001 -0.00003 -0.00001 2.87522 D51 2.29986 -0.00000 -0.00003 -0.00014 -0.00017 2.29970 D52 -0.82700 -0.00000 -0.00001 -0.00014 -0.00015 -0.82716 D53 0.06161 0.00000 0.00007 0.00012 0.00019 0.06180 D54 3.06594 0.00000 0.00008 0.00012 0.00020 3.06614 D55 -2.48411 -0.00000 0.00003 0.00001 0.00004 -2.48406 D56 0.52022 -0.00000 0.00005 0.00001 0.00006 0.52028 D57 1.22888 0.00000 0.00006 0.00012 0.00018 1.22906 D58 -2.04998 0.00000 0.00007 0.00012 0.00020 -2.04979 D59 -0.20678 0.00000 0.00004 0.00003 0.00006 -0.20672 D60 -2.55910 0.00000 0.00002 0.00005 0.00007 -2.55903 D61 2.32220 -0.00000 0.00001 -0.00009 -0.00008 2.32212 D62 -0.03011 -0.00000 -0.00000 -0.00007 -0.00007 -0.03019 D63 3.13385 -0.00000 0.00002 -0.00003 -0.00001 3.13384 D64 -0.21012 0.00000 0.00001 0.00001 0.00002 -0.21010 D65 -0.02257 -0.00000 0.00000 -0.00003 -0.00003 -0.02259 D66 2.91665 0.00000 -0.00001 0.00002 0.00000 2.91665 D67 -2.83368 0.00000 -0.00005 0.00007 0.00002 -2.83366 D68 0.50832 0.00000 -0.00008 0.00003 -0.00005 0.50827 D69 0.50617 0.00000 -0.00004 0.00002 -0.00001 0.50616 D70 -2.43502 -0.00000 -0.00007 -0.00001 -0.00009 -2.43510 D71 -0.27033 -0.00000 0.00008 -0.00004 0.00004 -0.27029 D72 2.65581 -0.00000 0.00011 -0.00000 0.00011 2.65592 D73 2.74654 0.00000 -0.00007 0.00002 -0.00005 2.74649 D74 -0.25220 0.00000 -0.00009 0.00002 -0.00007 -0.25226 D75 -0.11840 0.00000 -0.00023 0.00010 -0.00013 -0.11853 D76 3.00980 0.00000 -0.00021 0.00007 -0.00014 3.00966 D77 1.20162 -0.00000 -0.00022 0.00007 -0.00015 1.20147 D78 -1.95337 -0.00000 -0.00020 0.00004 -0.00016 -1.95353 D79 -2.73484 0.00000 -0.00020 0.00006 -0.00014 -2.73498 D80 0.39336 -0.00000 -0.00018 0.00003 -0.00015 0.39321 D81 0.00930 0.00000 -0.00003 0.00007 0.00004 0.00934 D82 -3.13961 0.00000 -0.00001 0.00004 0.00003 -3.13957 D83 -3.12817 -0.00000 -0.00006 -0.00001 -0.00007 -3.12824 D84 0.00610 -0.00000 -0.00004 -0.00004 -0.00008 0.00603 D85 -3.02580 -0.00000 -0.00041 -0.00020 -0.00062 -3.02642 D86 0.11675 -0.00000 -0.00041 -0.00020 -0.00060 0.11615 D87 0.12342 -0.00000 -0.00044 -0.00017 -0.00061 0.12280 D88 -3.01721 -0.00000 -0.00043 -0.00016 -0.00060 -3.01781 D89 -3.13384 -0.00000 -0.00002 -0.00000 -0.00002 -3.13385 D90 0.01592 -0.00000 -0.00005 -0.00002 -0.00007 0.01586 D91 0.00680 -0.00000 -0.00002 -0.00001 -0.00003 0.00677 D92 -3.12663 -0.00000 -0.00005 -0.00003 -0.00008 -3.12671 D93 3.13531 0.00000 0.00001 0.00000 0.00001 3.13532 D94 -0.00496 0.00000 0.00001 0.00000 0.00001 -0.00495 D95 -0.00534 0.00000 0.00002 0.00001 0.00002 -0.00531 D96 3.13757 0.00000 0.00001 0.00001 0.00002 3.13760 D97 -0.00350 0.00000 0.00001 0.00001 0.00002 -0.00348 D98 -3.14109 -0.00000 -0.00000 -0.00000 -0.00001 -3.14110 D99 3.13004 0.00000 0.00004 0.00003 0.00007 3.13011 D100 -0.00755 0.00000 0.00003 0.00001 0.00004 -0.00751 D101 -0.00132 -0.00000 0.00000 -0.00001 -0.00001 -0.00133 D102 -3.14071 -0.00000 0.00000 -0.00003 -0.00002 -3.14073 D103 3.13629 0.00000 0.00002 0.00001 0.00003 3.13632 D104 -0.00310 -0.00000 0.00002 -0.00001 0.00001 -0.00309 D105 0.00275 0.00000 -0.00001 0.00001 -0.00000 0.00275 D106 -3.14014 0.00000 -0.00001 0.00000 -0.00001 -3.14015 D107 -3.14104 0.00000 -0.00001 0.00002 0.00002 -3.14103 D108 -0.00075 0.00000 -0.00001 0.00002 0.00001 -0.00074 D109 0.00062 -0.00000 -0.00000 -0.00001 -0.00001 0.00061 D110 3.14088 -0.00000 0.00000 -0.00001 -0.00001 3.14087 D111 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D112 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002427 0.000006 NO RMS Displacement 0.000442 0.000004 NO Predicted change in Energy=-1.327665D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.627962 5.307364 7.290512 2 9 0 -1.109105 7.935051 3.831191 3 9 0 3.896412 9.618492 3.886270 4 8 0 3.107399 5.624760 4.902544 5 1 0 3.250930 5.387571 3.964707 6 7 0 5.263688 7.451636 0.954580 7 7 0 4.349058 6.050045 2.459740 8 7 0 4.952595 7.083273 3.085616 9 7 0 2.051623 7.542704 8.479495 10 7 0 -0.382273 9.406839 15.452741 11 6 0 4.559055 6.316801 1.183262 12 6 0 5.489345 7.908200 2.174790 13 6 0 4.937722 7.167945 4.537991 14 6 0 3.535965 6.925763 5.063430 15 6 0 2.419458 8.007805 4.925639 16 6 0 1.062892 7.516058 4.589599 17 6 0 0.120331 8.369961 4.147101 18 6 0 0.352935 9.800544 4.250028 19 6 0 1.641914 10.185007 4.199867 20 6 0 2.664444 9.346349 4.364691 21 6 0 3.071086 7.577653 6.296034 22 6 0 2.288288 6.919587 7.362812 23 6 0 0.993096 5.528424 8.867284 24 6 0 1.317430 6.766921 9.349844 25 6 0 0.951747 7.318250 10.668315 26 6 0 0.326444 6.525315 11.639953 27 6 0 -0.020235 7.057694 12.871402 28 6 0 0.261658 8.401119 13.147723 29 6 0 0.890702 9.202624 12.188964 30 6 0 1.231601 8.659563 10.959244 31 6 0 -0.095087 8.958196 14.424509 32 1 0 4.190878 5.670911 0.399402 33 1 0 6.019224 8.810357 2.444123 34 1 0 0.830125 6.465909 4.715528 35 1 0 -0.477297 10.438963 4.546924 36 1 0 3.700120 8.369468 6.690558 37 1 0 0.421477 4.743649 9.340669 38 1 0 0.112967 5.480787 11.441028 39 1 0 -0.503420 6.440653 13.620388 40 1 0 1.107230 10.241742 12.410089 41 1 0 1.718434 9.270725 10.208740 42 1 0 5.326730 8.141550 4.825042 43 1 0 5.579449 6.383770 4.948630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134509 0.000000 3 F 5.943110 5.281308 0.000000 4 O 2.826989 4.925865 4.195861 0.000000 5 H 3.701546 5.051474 4.280595 0.977956 0.000000 6 N 7.613176 7.008643 3.893522 4.855252 4.168024 7 N 5.593952 5.935122 3.869585 2.773063 1.977292 8 N 5.646963 6.166492 2.860752 2.972076 2.558099 9 N 2.567082 5.634791 5.367482 4.193775 5.144535 10 N 9.352471 11.736901 12.334309 11.738338 12.701559 11 C 6.848999 6.462067 4.318161 4.052072 3.211090 12 C 6.917026 6.803230 2.896843 4.281169 3.816789 13 C 4.689632 6.136134 2.741213 2.421652 2.518660 14 C 3.349565 4.910576 2.960814 1.379188 1.911667 15 C 3.675796 3.695114 2.419916 2.480463 2.912106 16 C 3.534482 2.338442 3.597741 2.802668 3.115840 17 C 4.640419 1.341812 3.985681 4.126669 4.327652 18 C 5.573052 2.406875 3.566748 5.044801 5.287165 19 C 5.774399 3.573000 2.345644 4.841203 5.065533 20 C 5.093930 4.063995 1.349331 3.786253 4.021924 21 C 2.868067 4.865920 3.263916 2.399358 3.203730 22 C 1.743709 5.004577 4.685776 2.898351 3.849788 23 C 1.714098 5.964339 7.068833 4.494299 5.399344 24 C 2.543144 6.140694 6.680811 4.928184 5.885637 25 C 3.988794 7.167553 7.743274 6.384266 7.345211 26 C 4.700530 8.063803 9.079208 7.344208 8.291953 27 C 6.076721 9.147722 10.130667 8.679752 9.634264 28 C 6.763507 9.428360 10.023370 9.153655 10.116571 29 C 6.301701 8.686675 8.839794 8.414676 9.368229 30 C 4.985372 7.537438 7.618906 7.029386 7.981677 31 C 8.197035 10.690811 11.288159 10.584683 11.547842 32 H 7.361258 6.707707 5.275259 4.631884 3.697998 33 H 7.419005 7.314588 2.690576 4.966949 4.657370 34 H 2.934163 2.588637 4.475329 2.434848 2.754423 35 H 6.188110 2.679744 4.498774 6.012742 6.305174 36 H 3.745700 5.611893 3.076137 3.328924 4.064941 37 H 2.444693 6.548441 8.098749 5.261891 6.109125 38 H 4.421771 8.088664 9.407944 7.192991 8.108691 39 H 6.774545 9.921111 11.144964 9.471246 10.413275 40 H 7.129468 9.155897 8.990187 9.037722 9.974111 41 H 4.922648 7.102966 6.696130 6.586197 7.511017 42 H 5.271816 6.515393 2.260190 3.356436 3.554366 43 H 4.717766 6.956429 3.797979 2.586358 2.717078 6 7 8 9 10 6 N 0.000000 7 N 2.250891 0.000000 8 N 2.184899 1.350385 0.000000 9 N 8.182298 6.613901 6.141713 0.000000 10 N 15.681083 14.229252 13.667682 7.617414 0.000000 11 C 1.355232 1.320854 2.088374 7.811855 15.413731 12 C 1.322227 2.198679 1.340973 7.190329 14.595403 13 C 3.609372 2.432149 1.454916 4.899537 12.346933 14 C 4.488231 2.864822 2.437909 3.775366 11.377438 15 C 4.916124 3.692809 3.264540 3.602987 10.983026 16 C 5.555556 4.181433 4.192738 4.013675 11.120764 17 C 6.122878 5.109924 5.112053 4.814964 11.364208 18 C 6.363398 5.765446 5.467749 5.086430 11.233713 19 C 5.578571 5.239712 4.671500 5.046270 11.459932 20 C 4.687735 4.163217 3.463117 4.534347 11.499174 21 C 5.775336 4.322493 3.753833 2.409986 9.955747 22 C 7.085303 5.389155 5.041798 1.300486 8.874979 23 C 9.194976 7.251979 7.177944 2.308285 7.765434 24 C 9.301733 7.561627 7.249486 1.377819 6.863199 25 C 10.628606 8.973893 8.576673 2.459886 5.388186 26 C 11.807271 10.034122 9.741112 3.741633 4.831440 27 C 13.041690 11.336172 10.976853 4.880234 3.508968 28 C 13.213424 11.681925 11.179786 5.072791 2.596001 29 C 12.181968 10.796146 10.191249 4.226492 3.509189 30 C 10.854037 9.421767 8.850113 2.840593 4.832651 31 C 14.574813 13.090587 12.552486 6.477281 1.158023 32 H 2.151773 2.100895 3.129015 8.565508 16.170154 33 H 2.153067 3.226301 2.128856 7.333111 14.510654 34 H 5.896853 4.200525 4.475769 4.101096 11.198514 35 H 7.401889 6.849280 6.548267 5.499898 10.954960 36 H 6.015696 4.868332 4.027231 2.569315 9.722033 37 H 10.055182 8.029929 8.070351 3.351672 7.729733 38 H 11.848196 9.946459 9.787893 4.096408 5.634979 39 H 13.953648 12.176173 11.881181 5.845643 3.488617 40 H 12.501581 11.273385 10.569226 4.860685 3.489042 41 H 10.075583 8.794314 8.123031 2.467257 5.650756 42 H 3.931975 3.305281 2.070151 4.943680 12.130196 43 H 4.146381 2.796392 2.086401 5.124031 12.450599 11 12 13 14 15 11 C 0.000000 12 C 2.093112 0.000000 13 C 3.481672 2.537121 0.000000 14 C 4.058726 3.622861 1.516463 0.000000 15 C 4.630633 4.123263 2.682776 1.560894 0.000000 16 C 5.026381 5.057526 3.890778 2.586321 1.481557 17 C 5.718573 5.738427 4.980451 3.819938 2.454234 18 C 6.263623 5.854083 5.294693 4.365509 2.817957 19 C 5.707245 4.907903 4.480998 3.867279 2.423124 20 C 4.784266 3.852792 3.153295 2.665900 1.471863 21 C 5.472133 4.789769 2.596710 1.469824 1.577223 22 C 6.611095 6.175735 3.880824 2.616083 2.672309 23 C 8.507750 8.406490 6.082013 4.784145 4.870155 24 C 8.797943 8.377875 6.035003 4.829127 4.725235 25 C 10.197147 9.647684 7.313785 6.184412 5.967243 26 C 11.282769 10.870015 8.492039 7.328849 7.187524 27 C 12.575033 12.062187 9.697383 8.580699 8.366001 28 C 12.882560 12.164578 9.874907 8.846104 8.509610 29 C 11.954509 11.095348 8.891326 7.934402 7.518017 30 C 10.589161 9.790790 7.562589 6.563290 6.183865 31 C 14.281759 13.503481 11.237322 10.244272 9.871915 32 H 1.080354 3.137432 4.463945 4.874088 5.393128 33 H 3.152727 1.080370 2.872533 4.071737 4.445258 34 H 5.138488 5.499444 4.170938 2.766599 2.224314 35 H 7.326069 6.901638 6.326300 5.358697 3.800677 36 H 5.939825 4.879165 2.758416 2.181462 2.210392 37 H 9.281038 9.329925 7.024201 5.723323 5.842871 38 H 11.211083 10.984577 8.589335 7.380963 7.359077 39 H 13.428556 13.002640 10.612489 9.474887 9.305796 40 H 12.383938 11.375838 9.278514 8.418305 7.920190 41 H 9.912318 8.978897 6.851488 5.939400 5.477002 42 H 4.145069 2.665470 1.087029 2.177569 2.912084 43 H 3.901754 3.166417 1.093329 2.117254 3.552965 16 17 18 19 20 16 C 0.000000 17 C 1.346617 0.000000 18 C 2.416242 1.453020 0.000000 19 C 2.758704 2.369049 1.346030 0.000000 20 C 2.442441 2.733713 2.358498 1.332697 0.000000 21 C 2.636011 3.735321 4.063955 3.637959 2.650232 22 C 3.089997 4.140582 4.662073 4.591839 3.875487 23 C 4.717430 5.578188 6.322964 6.624916 6.135414 24 C 4.825549 5.574165 6.011759 6.189577 5.772317 25 C 6.082949 6.657596 6.907588 7.108828 6.839751 26 C 7.157613 7.719329 8.083243 8.395158 8.145791 27 C 8.364899 8.823562 9.054865 9.366875 9.209212 28 C 8.640995 9.001786 9.007536 9.227757 9.154699 29 C 7.786174 8.121475 7.979562 8.084248 8.024093 30 C 6.473673 6.908263 6.862032 6.941507 6.783277 31 C 10.007304 10.296482 10.219117 10.443445 10.438660 32 H 5.544964 6.156255 6.827225 6.427894 5.618039 33 H 5.553693 6.155568 6.028979 4.912549 3.902616 34 H 1.082983 2.110055 3.400616 3.841432 3.432892 35 H 3.304146 2.190385 1.088582 2.162406 3.331299 36 H 3.478118 4.391362 4.382672 3.706202 2.727009 37 H 5.538080 6.341449 7.175759 7.584569 7.139755 38 H 7.210184 7.845301 8.392161 8.769365 8.457372 39 H 9.228487 9.687851 9.991289 10.361894 10.205212 40 H 8.281991 8.529625 8.206718 8.227809 8.243487 41 H 5.923119 6.333149 6.136086 6.078513 5.920605 42 H 4.315899 5.255317 5.274612 4.259627 2.958248 43 H 4.670146 5.864245 6.283219 5.523969 4.197036 21 22 23 24 25 21 C 0.000000 22 C 1.477782 0.000000 23 C 3.889564 2.424107 0.000000 24 C 3.613634 2.216792 1.368185 0.000000 25 C 4.865771 3.587704 2.539467 1.475145 0.000000 26 C 6.099012 4.722099 3.020911 2.506996 1.401367 27 C 7.284373 5.974355 4.404369 3.778263 2.422031 28 C 7.450949 6.306137 5.206682 4.267218 2.792185 29 C 6.490087 5.518808 4.954168 3.765016 2.422182 30 C 5.128330 4.132605 3.773223 2.485886 1.400743 31 C 8.831912 7.726834 6.620440 5.705183 4.230163 32 H 6.297608 7.325854 9.052688 9.464056 10.892946 33 H 5.004827 6.456655 8.791476 8.600667 9.774612 34 H 2.959033 3.056170 4.259403 4.669578 6.014727 35 H 4.882367 5.288071 6.703802 6.306582 7.018009 36 H 1.085498 2.132452 4.487499 3.913716 4.947845 37 H 4.931715 3.483046 1.080145 2.212792 2.944893 38 H 6.294305 4.840869 2.720487 2.734579 2.162615 39 H 8.228975 6.868789 5.065937 4.653976 3.406233 40 H 6.952393 6.156835 5.897445 4.635047 3.406576 41 H 4.472743 3.735222 4.041093 2.677226 2.147365 42 H 2.751313 4.143139 6.476769 6.199832 7.345892 43 H 3.087513 4.116688 6.092791 6.138591 7.416446 26 27 28 29 30 26 C 0.000000 27 C 1.385670 0.000000 28 C 2.407532 1.400217 0.000000 29 C 2.790661 2.428220 1.399045 0.000000 30 C 2.416131 2.790954 2.407701 1.386844 0.000000 31 C 3.721606 2.455535 1.437979 2.455440 3.722545 32 H 11.916956 13.236595 13.616627 12.741976 11.366602 33 H 11.054069 12.176824 12.160761 11.018962 9.769921 34 H 6.942974 8.221412 8.670070 7.958990 6.630030 35 H 8.140867 8.996601 8.869759 7.861344 6.870550 36 H 6.267305 7.332437 7.315669 6.230526 4.939578 37 H 2.910338 4.244525 5.281694 5.311818 4.313985 38 H 1.084519 2.133155 3.385743 3.875094 3.404126 39 H 2.148945 1.084060 2.156892 3.408964 3.874990 40 H 3.874864 3.409127 2.155688 1.084226 2.150281 41 H 3.394596 3.874306 3.393528 2.147339 1.083412 42 H 8.605701 9.721558 9.746248 8.662077 7.393704 43 H 8.508108 9.725274 9.978664 9.074840 7.759543 31 32 33 34 35 31 C 0.000000 32 H 15.029284 0.000000 33 H 13.451256 4.168916 0.000000 34 H 10.066371 5.527715 6.130454 0.000000 35 H 9.995272 7.856725 7.019894 4.186041 0.000000 36 H 8.635057 6.863068 4.858480 3.970032 5.131159 37 H 6.623795 9.747537 9.769096 4.952283 7.498293 38 H 4.586591 11.772129 11.265620 6.834993 8.512379 39 H 2.674204 14.050744 13.155579 9.004194 9.915388 40 H 2.674125 13.215824 11.202545 8.575545 8.023652 41 H 4.599918 10.737540 8.888082 6.231489 6.184026 42 H 11.054989 5.194276 2.568195 4.799919 6.248374 43 H 11.341090 4.809551 3.514866 4.755751 7.300009 36 37 38 39 40 36 H 0.000000 37 H 5.560500 0.000000 38 H 6.616579 2.247233 0.000000 39 H 8.331424 4.695876 2.459855 0.000000 40 H 6.552978 6.334084 4.959267 4.302011 0.000000 41 H 4.137264 4.788534 4.296473 4.958355 2.482415 42 H 2.485549 7.483190 8.833700 10.688396 8.930169 43 H 3.241788 6.970272 8.535164 10.592635 9.516200 41 42 43 41 H 0.000000 42 H 6.578681 0.000000 43 H 7.135174 1.780149 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276012 0.0637620 0.0618698 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2383753916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000280 -0.000251 0.000172 Rot= 1.000000 0.000005 -0.000005 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2100 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2822 1359. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364779 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 -0.000005343 -0.000007918 0.000002001 2 9 0.000000678 0.000000658 -0.000000090 3 9 -0.000002521 -0.000002601 0.000003460 4 8 0.000002253 -0.000013406 -0.000011087 5 1 -0.000003320 0.000008901 0.000013879 6 7 0.000005806 0.000021716 -0.000019474 7 7 0.000006149 -0.000009629 0.000002051 8 7 -0.000015022 0.000006895 -0.000020875 9 7 -0.000003283 0.000002267 -0.000002588 10 7 -0.000005316 0.000001818 0.000004262 11 6 -0.000002000 0.000006344 0.000026390 12 6 0.000007676 -0.000013537 0.000001445 13 6 -0.000001563 -0.000001927 -0.000000603 14 6 -0.000007621 0.000019237 0.000002154 15 6 0.000008546 -0.000012873 -0.000011824 16 6 -0.000004280 0.000011010 0.000001026 17 6 -0.000004037 -0.000004656 0.000000503 18 6 0.000000777 0.000005311 0.000003489 19 6 0.000003249 0.000007834 -0.000005826 20 6 0.000002335 0.000001022 0.000006975 21 6 0.000005112 -0.000003687 0.000008339 22 6 0.000000021 0.000006215 -0.000001371 23 6 0.000004656 -0.000000640 -0.000005090 24 6 -0.000003344 -0.000003004 0.000004140 25 6 0.000001647 0.000001317 -0.000001305 26 6 0.000000217 -0.000005567 -0.000007692 27 6 -0.000003432 0.000001081 0.000010518 28 6 -0.000002852 -0.000004069 -0.000005719 29 6 -0.000000081 0.000004970 0.000005234 30 6 0.000002422 -0.000008902 -0.000000939 31 6 0.000009700 -0.000013414 -0.000000324 32 1 -0.000000058 0.000004994 0.000000907 33 1 -0.000000525 0.000000875 0.000002022 34 1 0.000001714 0.000000683 -0.000002091 35 1 0.000001725 0.000000115 0.000003809 36 1 0.000000581 -0.000001157 -0.000001412 37 1 0.000001588 -0.000000483 -0.000001786 38 1 -0.000001793 0.000000728 0.000000419 39 1 0.000000446 -0.000002841 -0.000002513 40 1 0.000000357 -0.000004906 0.000000392 41 1 -0.000000120 -0.000001328 0.000001463 42 1 -0.000000734 0.000000668 -0.000000133 43 1 -0.000000412 0.000001886 -0.000002135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026390 RMS 0.000006672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018518 RMS 0.000003643 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= -1.29D-08 DEPred=-1.33D-08 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.59D-03 DXMaxT set to 3.28D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00183 0.00579 0.01041 0.01111 Eigenvalues --- 0.01438 0.01450 0.01538 0.01715 0.01782 Eigenvalues --- 0.01788 0.01816 0.01866 0.02026 0.02084 Eigenvalues --- 0.02094 0.02115 0.02145 0.02150 0.02180 Eigenvalues --- 0.02182 0.02205 0.02206 0.02213 0.02328 Eigenvalues --- 0.02380 0.02394 0.02481 0.02516 0.02519 Eigenvalues --- 0.02597 0.02904 0.03255 0.03494 0.04664 Eigenvalues --- 0.05675 0.05838 0.06058 0.06422 0.06871 Eigenvalues --- 0.08455 0.08883 0.09278 0.11047 0.12615 Eigenvalues --- 0.12842 0.15488 0.15816 0.15955 0.15985 Eigenvalues --- 0.15994 0.16000 0.16006 0.16023 0.16072 Eigenvalues --- 0.16335 0.17427 0.17802 0.20438 0.21078 Eigenvalues --- 0.22006 0.22360 0.22905 0.22952 0.23521 Eigenvalues --- 0.23748 0.24065 0.24243 0.24593 0.24699 Eigenvalues --- 0.24996 0.25100 0.25984 0.26561 0.27210 Eigenvalues --- 0.29437 0.30108 0.30427 0.31412 0.33239 Eigenvalues --- 0.33362 0.34300 0.34416 0.34798 0.34931 Eigenvalues --- 0.35050 0.35201 0.35251 0.35288 0.35395 Eigenvalues --- 0.35438 0.35516 0.35583 0.35659 0.35863 Eigenvalues --- 0.35968 0.36031 0.38766 0.40009 0.41889 Eigenvalues --- 0.42499 0.44331 0.45732 0.46400 0.46524 Eigenvalues --- 0.46788 0.47675 0.48282 0.48914 0.50190 Eigenvalues --- 0.50412 0.51705 0.51942 0.52972 0.54245 Eigenvalues --- 0.55185 0.55652 0.57211 0.58574 0.61062 Eigenvalues --- 0.64444 0.71668 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.35333983D-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: 2.39940 -1.39940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074107 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 3.29513 0.00001 0.00001 0.00001 0.00001 3.29515 R2 3.23918 -0.00000 -0.00001 -0.00000 -0.00001 3.23916 R3 2.53566 0.00000 -0.00003 0.00000 -0.00002 2.53563 R4 2.54987 -0.00000 0.00003 0.00000 0.00003 2.54990 R5 1.84807 -0.00002 0.00000 -0.00001 -0.00001 1.84806 R6 2.60629 0.00001 -0.00000 -0.00000 -0.00000 2.60628 R7 2.56102 0.00001 0.00000 0.00001 0.00001 2.56103 R8 2.49865 -0.00000 -0.00002 0.00000 -0.00002 2.49863 R9 2.55186 -0.00001 0.00002 -0.00000 0.00002 2.55188 R10 2.49605 -0.00001 -0.00001 -0.00000 -0.00001 2.49604 R11 2.53407 -0.00000 0.00002 -0.00000 0.00002 2.53409 R12 2.74939 0.00001 -0.00001 0.00000 -0.00001 2.74939 R13 2.45756 0.00000 -0.00000 0.00000 -0.00000 2.45756 R14 2.60370 0.00000 0.00001 0.00000 0.00001 2.60371 R15 2.18835 0.00001 0.00000 0.00000 0.00000 2.18835 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86570 0.00000 0.00003 0.00001 0.00004 2.86574 R19 2.05419 -0.00000 -0.00000 -0.00000 -0.00001 2.05418 R20 2.06609 -0.00000 -0.00001 -0.00000 -0.00001 2.06608 R21 2.94966 -0.00001 -0.00004 0.00003 -0.00001 2.94965 R22 2.77757 0.00000 -0.00001 -0.00001 -0.00003 2.77754 R23 2.79974 -0.00000 0.00000 -0.00003 -0.00003 2.79971 R24 2.78142 -0.00000 -0.00003 -0.00003 -0.00006 2.78136 R25 2.98052 0.00000 0.00007 0.00002 0.00009 2.98060 R26 2.54474 -0.00000 0.00001 0.00001 0.00001 2.54475 R27 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R28 2.74581 0.00001 0.00001 -0.00002 -0.00001 2.74580 R29 2.54363 0.00000 0.00001 0.00003 0.00004 2.54366 R30 2.05712 -0.00000 0.00000 0.00000 0.00001 2.05713 R31 2.51843 0.00000 0.00001 0.00002 0.00003 2.51846 R32 2.79260 0.00000 -0.00001 0.00000 -0.00000 2.79260 R33 2.05129 -0.00000 -0.00001 -0.00000 -0.00001 2.05129 R34 2.58550 0.00000 0.00001 0.00000 0.00001 2.58550 R35 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R36 2.78762 0.00000 0.00001 0.00000 0.00001 2.78763 R37 2.64820 0.00000 0.00001 0.00000 0.00001 2.64821 R38 2.64702 -0.00000 0.00002 -0.00000 0.00002 2.64704 R39 2.61854 0.00001 -0.00001 0.00001 -0.00001 2.61853 R40 2.04944 -0.00000 -0.00000 -0.00000 -0.00001 2.04944 R41 2.64603 -0.00000 0.00001 -0.00000 0.00001 2.64604 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64381 0.00000 0.00001 -0.00000 0.00001 2.64382 R44 2.71739 -0.00000 -0.00002 -0.00000 -0.00002 2.71737 R45 2.62076 0.00000 -0.00002 0.00000 -0.00001 2.62074 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 R47 2.04735 -0.00000 -0.00001 -0.00000 -0.00001 2.04734 A1 1.55367 -0.00000 0.00001 -0.00000 0.00001 1.55368 A2 1.87030 -0.00001 0.00001 -0.00002 -0.00001 1.87029 A3 1.79482 -0.00002 0.00002 -0.00001 0.00001 1.79484 A4 1.79500 -0.00001 0.00001 -0.00001 -0.00000 1.79500 A5 1.91216 0.00001 -0.00001 0.00001 -0.00000 1.91216 A6 2.09743 -0.00000 -0.00005 -0.00000 -0.00005 2.09738 A7 2.27356 -0.00001 0.00005 -0.00000 0.00005 2.27362 A8 1.94937 0.00000 0.00001 0.00000 0.00001 1.94938 A9 1.99857 0.00002 -0.00001 0.00001 -0.00000 1.99857 A10 2.15962 -0.00001 0.00002 -0.00001 0.00002 2.15964 A11 2.12499 -0.00001 -0.00001 -0.00001 -0.00001 2.12498 A12 1.92420 0.00001 -0.00001 0.00000 -0.00001 1.92419 A13 2.21693 -0.00000 0.00003 0.00000 0.00003 2.21696 A14 2.14204 -0.00000 -0.00001 -0.00001 -0.00002 2.14202 A15 1.92414 0.00001 -0.00003 0.00002 -0.00001 1.92413 A16 1.88817 -0.00000 0.00003 0.00000 0.00003 1.88820 A17 1.90412 -0.00000 0.00000 -0.00001 -0.00001 1.90412 A18 1.96312 -0.00000 0.00001 -0.00000 0.00000 1.96312 A19 1.87326 -0.00000 -0.00001 -0.00001 -0.00002 1.87324 A20 1.91046 0.00000 0.00000 -0.00000 0.00000 1.91046 A21 1.97955 0.00000 0.00001 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2.18096 A40 2.15363 -0.00001 -0.00005 -0.00008 -0.00013 2.15350 A41 2.06067 -0.00001 0.00001 -0.00004 -0.00004 2.06063 A42 2.12911 0.00000 -0.00003 -0.00001 -0.00004 2.12907 A43 2.08486 0.00000 0.00003 0.00006 0.00009 2.08495 A44 2.18390 0.00001 -0.00000 0.00001 0.00001 2.18391 A45 2.03201 -0.00000 0.00003 -0.00001 0.00002 2.03203 A46 2.12918 0.00000 0.00001 -0.00001 0.00000 2.12918 A47 1.93506 -0.00000 0.00002 -0.00003 -0.00001 1.93505 A48 1.94919 -0.00000 -0.00002 0.00002 -0.00001 1.94918 A49 1.99292 -0.00000 -0.00001 0.00000 -0.00001 1.99291 A50 2.19247 0.00000 0.00000 -0.00000 -0.00000 2.19246 A51 2.09773 -0.00000 0.00001 0.00000 0.00001 2.09774 A52 1.93198 0.00000 -0.00000 0.00001 0.00000 1.93199 A53 2.10071 -0.00000 0.00001 -0.00001 0.00001 2.10071 A54 2.25049 -0.00000 -0.00001 0.00000 -0.00001 2.25048 A55 1.99676 -0.00000 -0.00000 -0.00000 -0.00001 1.99676 A56 2.07859 0.00000 0.00000 -0.00000 0.00000 2.07859 A57 2.20781 0.00000 -0.00000 0.00000 0.00000 2.20781 A58 2.11630 0.00000 -0.00000 0.00000 0.00000 2.11630 A59 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A60 2.07941 -0.00000 -0.00000 -0.00000 -0.00000 2.07940 A61 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A62 2.10090 0.00000 0.00001 0.00001 0.00002 2.10091 A63 2.07578 -0.00000 -0.00001 -0.00001 -0.00002 2.07577 A64 2.08706 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A65 2.10231 -0.00000 0.00000 -0.00000 0.00000 2.10231 A66 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A67 2.10011 0.00000 0.00000 0.00000 0.00001 2.10011 A68 2.09089 -0.00000 -0.00001 -0.00000 -0.00001 2.09088 A69 2.09218 0.00000 0.00001 -0.00000 0.00000 2.09219 A70 2.08730 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A71 2.09334 0.00000 -0.00000 0.00000 -0.00000 2.09334 A72 2.10254 0.00000 0.00000 -0.00000 0.00000 2.10255 A73 2.10601 0.00000 -0.00000 0.00000 0.00000 2.10601 A74 2.07839 -0.00000 -0.00001 -0.00000 -0.00001 2.07838 A75 2.09879 -0.00000 0.00001 -0.00000 0.00000 2.09879 A76 3.14164 0.00000 -0.00003 0.00001 -0.00002 3.14162 A77 3.14170 -0.00001 0.00051 -0.00078 -0.00027 3.14142 D1 0.00867 -0.00000 0.00009 -0.00006 0.00003 0.00870 D2 3.13757 -0.00000 0.00008 -0.00004 0.00004 3.13760 D3 -0.00976 0.00000 -0.00008 0.00007 -0.00001 -0.00977 D4 3.12822 0.00000 0.00006 0.00005 0.00012 3.12834 D5 -0.89786 -0.00000 0.00020 -0.00003 0.00016 -0.89770 D6 1.64488 -0.00000 0.00017 -0.00010 0.00007 1.64495 D7 2.86431 0.00000 0.00021 -0.00010 0.00012 2.86443 D8 -0.00675 0.00000 -0.00020 0.00015 -0.00006 -0.00681 D9 3.13456 0.00000 -0.00005 0.00007 0.00002 3.13458 D10 0.00560 -0.00000 0.00025 -0.00026 -0.00001 0.00560 D11 -3.13132 0.00000 0.00001 -0.00002 -0.00001 -3.13132 D12 -0.00118 -0.00001 0.00009 -0.00018 -0.00009 -0.00127 D13 3.13375 -0.00000 0.00004 -0.00007 -0.00003 3.13372 D14 0.00501 0.00000 0.00007 0.00002 0.00009 0.00510 D15 -3.13630 0.00000 -0.00008 0.00010 0.00002 -3.13629 D16 -0.00297 0.00001 -0.00023 0.00029 0.00006 -0.00291 D17 3.13419 0.00000 -0.00000 0.00007 0.00006 3.13425 D18 -3.13701 0.00000 -0.00017 0.00017 -0.00000 -3.13702 D19 0.00014 -0.00000 0.00006 -0.00006 -0.00000 0.00014 D20 -0.82787 -0.00000 -0.00022 -0.00011 -0.00033 -0.82819 D21 -2.98113 -0.00000 -0.00023 -0.00012 -0.00034 -2.98147 D22 1.22508 -0.00000 -0.00025 -0.00011 -0.00036 1.22472 D23 2.30550 0.00000 -0.00028 0.00003 -0.00026 2.30524 D24 0.15224 0.00000 -0.00029 0.00002 -0.00027 0.15196 D25 -1.92474 0.00000 -0.00031 0.00002 -0.00029 -1.92503 D26 -0.00499 0.00000 -0.00007 0.00003 -0.00004 -0.00503 D27 -3.13463 0.00000 -0.00006 0.00001 -0.00005 -3.13468 D28 -0.00287 0.00000 0.00001 0.00002 0.00003 -0.00283 D29 -3.13772 0.00000 0.00002 -0.00001 0.00001 -3.13771 D30 1.20778 0.00000 -0.00000 0.00002 0.00001 1.20780 D31 -1.29224 0.00000 0.00002 0.00007 0.00010 -1.29214 D32 -2.59627 0.00000 -0.00002 0.00007 0.00005 -2.59622 D33 -2.96641 0.00000 0.00002 0.00003 0.00005 -2.96637 D34 0.81674 0.00000 0.00004 0.00009 0.00013 0.81687 D35 -0.48728 -0.00000 0.00000 0.00008 0.00008 -0.48720 D36 -0.86413 0.00000 0.00002 0.00002 0.00004 -0.86409 D37 2.91903 0.00000 0.00004 0.00008 0.00012 2.91916 D38 1.61501 -0.00000 0.00000 0.00007 0.00007 1.61508 D39 -0.04067 -0.00000 0.00009 -0.00003 0.00006 -0.04061 D40 -2.56032 -0.00000 -0.00011 0.00001 -0.00010 -2.56042 D41 2.45050 -0.00000 0.00007 -0.00009 -0.00002 2.45048 D42 -0.06915 -0.00000 -0.00013 -0.00005 -0.00018 -0.06933 D43 0.07504 -0.00000 0.00001 -0.00001 -0.00001 0.07503 D44 2.66951 -0.00000 0.00001 0.00002 0.00003 2.66955 D45 -2.39623 -0.00000 0.00002 -0.00006 -0.00005 -2.39628 D46 0.19824 -0.00000 0.00002 -0.00003 -0.00001 0.19824 D47 -2.86963 0.00000 -0.00024 0.00016 -0.00009 -2.86972 D48 0.28670 0.00000 -0.00022 0.00014 -0.00008 0.28662 D49 -0.28111 0.00000 -0.00004 0.00010 0.00006 -0.28105 D50 2.87522 -0.00000 -0.00002 0.00009 0.00007 2.87529 D51 2.29970 -0.00000 -0.00023 0.00017 -0.00006 2.29963 D52 -0.82716 -0.00000 -0.00022 0.00016 -0.00006 -0.82721 D53 0.06180 0.00000 0.00026 -0.00023 0.00003 0.06183 D54 3.06614 0.00000 0.00028 -0.00017 0.00011 3.06625 D55 -2.48406 -0.00000 0.00006 -0.00018 -0.00012 -2.48418 D56 0.52028 -0.00000 0.00008 -0.00012 -0.00004 0.52024 D57 1.22906 0.00000 0.00025 -0.00027 -0.00001 1.22905 D58 -2.04979 0.00000 0.00027 -0.00020 0.00007 -2.04971 D59 -0.20672 0.00000 0.00009 -0.00005 0.00004 -0.20668 D60 -2.55903 0.00000 0.00009 -0.00003 0.00006 -2.55896 D61 2.32212 0.00000 -0.00011 0.00004 -0.00007 2.32205 D62 -0.03019 -0.00000 -0.00010 0.00006 -0.00004 -0.03023 D63 3.13384 0.00000 -0.00002 -0.00002 -0.00003 3.13381 D64 -0.21010 0.00000 0.00002 -0.00002 -0.00000 -0.21010 D65 -0.02259 0.00000 -0.00004 -0.00000 -0.00004 -0.02263 D66 2.91665 0.00000 0.00000 -0.00001 -0.00001 2.91664 D67 -2.83366 0.00000 0.00003 -0.00002 0.00000 -2.83366 D68 0.50827 0.00000 -0.00007 -0.00006 -0.00013 0.50814 D69 0.50616 0.00000 -0.00002 -0.00001 -0.00003 0.50612 D70 -2.43510 0.00000 -0.00012 -0.00005 -0.00017 -2.43527 D71 -0.27029 -0.00000 0.00006 -0.00002 0.00003 -0.27026 D72 2.65592 -0.00000 0.00015 0.00002 0.00017 2.65609 D73 2.74649 0.00000 -0.00007 0.00016 0.00009 2.74658 D74 -0.25226 0.00000 -0.00009 0.00009 -0.00000 -0.25227 D75 -0.11853 0.00000 -0.00018 0.00011 -0.00007 -0.11859 D76 3.00966 0.00000 -0.00019 0.00013 -0.00006 3.00960 D77 1.20147 0.00000 -0.00021 0.00012 -0.00009 1.20138 D78 -1.95353 0.00000 -0.00022 0.00015 -0.00008 -1.95360 D79 -2.73498 0.00000 -0.00020 0.00008 -0.00012 -2.73509 D80 0.39321 0.00000 -0.00021 0.00011 -0.00011 0.39310 D81 0.00934 -0.00000 0.00005 -0.00007 -0.00001 0.00933 D82 -3.13957 -0.00000 0.00005 -0.00003 0.00001 -3.13956 D83 -3.12824 -0.00000 -0.00010 -0.00005 -0.00015 -3.12840 D84 0.00603 -0.00000 -0.00011 -0.00002 -0.00013 0.00590 D85 -3.02642 -0.00000 -0.00086 -0.00033 -0.00119 -3.02761 D86 0.11615 -0.00000 -0.00084 -0.00033 -0.00117 0.11498 D87 0.12280 -0.00000 -0.00086 -0.00036 -0.00122 0.12158 D88 -3.01781 -0.00000 -0.00084 -0.00036 -0.00120 -3.01901 D89 -3.13385 -0.00000 -0.00003 -0.00001 -0.00004 -3.13389 D90 0.01586 -0.00000 -0.00009 -0.00004 -0.00013 0.01573 D91 0.00677 -0.00000 -0.00005 -0.00002 -0.00006 0.00670 D92 -3.12671 -0.00000 -0.00011 -0.00004 -0.00015 -3.12686 D93 3.13532 0.00000 0.00002 0.00001 0.00002 3.13535 D94 -0.00495 0.00000 0.00001 0.00001 0.00002 -0.00493 D95 -0.00531 0.00000 0.00003 0.00001 0.00005 -0.00527 D96 3.13760 0.00000 0.00003 0.00001 0.00004 3.13764 D97 -0.00348 -0.00000 0.00003 -0.00000 0.00003 -0.00345 D98 -3.14110 -0.00000 -0.00001 -0.00000 -0.00001 -3.14112 D99 3.13011 0.00000 0.00010 0.00003 0.00012 3.13023 D100 -0.00751 0.00000 0.00005 0.00003 0.00008 -0.00744 D101 -0.00133 0.00000 -0.00001 0.00002 0.00001 -0.00132 D102 -3.14073 0.00000 -0.00003 0.00003 -0.00001 -3.14074 D103 3.13632 0.00000 0.00004 0.00002 0.00006 3.13637 D104 -0.00309 0.00000 0.00001 0.00003 0.00004 -0.00305 D105 0.00275 -0.00000 -0.00000 -0.00002 -0.00002 0.00273 D106 -3.14015 -0.00000 -0.00001 -0.00001 -0.00002 -3.14016 D107 -3.14103 -0.00000 0.00002 -0.00003 -0.00001 -3.14103 D108 -0.00074 -0.00000 0.00002 -0.00002 -0.00000 -0.00074 D109 0.00061 0.00000 -0.00001 0.00001 -0.00001 0.00061 D110 3.14087 0.00000 -0.00001 0.00000 -0.00000 3.14087 D111 -3.13967 -0.00000 -0.00000 -0.00001 -0.00001 -3.13968 D112 0.00059 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004212 0.000006 NO RMS Displacement 0.000741 0.000004 NO Predicted change in Energy=-1.176673D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628224 5.307343 7.290607 2 9 0 -1.109157 7.934461 3.831185 3 9 0 3.896133 9.618619 3.886303 4 8 0 3.107701 5.624787 4.902669 5 1 0 3.251366 5.387535 3.964874 6 7 0 5.263317 7.451826 0.954486 7 7 0 4.349472 6.049942 2.459848 8 7 0 4.952585 7.083520 3.085578 9 7 0 2.051695 7.542755 8.479517 10 7 0 -0.382404 9.406896 15.452693 11 6 0 4.559174 6.316712 1.183330 12 6 0 5.488910 7.908593 2.174621 13 6 0 4.937784 7.168244 4.537946 14 6 0 3.536073 6.925862 5.063470 15 6 0 2.419402 8.007710 4.925552 16 6 0 1.062912 7.515756 4.589580 17 6 0 0.120216 8.369519 4.147081 18 6 0 0.352635 9.800130 4.249958 19 6 0 1.641553 10.184867 4.199794 20 6 0 2.664157 9.346277 4.364636 21 6 0 3.071104 7.577748 6.296023 22 6 0 2.288402 6.919638 7.362843 23 6 0 0.993327 5.528396 8.867360 24 6 0 1.317547 6.766939 9.349886 25 6 0 0.951818 7.318274 10.668346 26 6 0 0.325284 6.525699 11.639492 27 6 0 -0.021378 7.058077 12.870942 28 6 0 0.261739 8.401149 13.147756 29 6 0 0.891972 9.202305 12.189479 30 6 0 1.232855 8.659247 10.959762 31 6 0 -0.094992 8.958212 14.424539 32 1 0 4.191197 5.670587 0.399572 33 1 0 6.018443 8.810985 2.443845 34 1 0 0.830302 6.465580 4.715560 35 1 0 -0.477755 10.438416 4.546711 36 1 0 3.699983 8.369707 6.690499 37 1 0 0.421873 4.743546 9.340814 38 1 0 0.110738 5.481473 11.440159 39 1 0 -0.505528 6.441319 13.619536 40 1 0 1.109426 10.241149 12.410983 41 1 0 1.720597 9.270132 10.209629 42 1 0 5.326671 8.141903 4.824966 43 1 0 5.579626 6.384165 4.948569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134453 0.000000 3 F 5.943047 5.281321 0.000000 4 O 2.826989 4.925908 4.195869 0.000000 5 H 3.701556 5.051620 4.280651 0.977951 0.000000 6 N 7.613090 7.008335 3.893550 4.855193 4.167935 7 N 5.594003 5.935369 3.869850 2.773108 1.977302 8 N 5.646986 6.166421 2.860765 2.972090 2.558061 9 N 2.567081 5.634839 5.367381 4.193756 5.144529 10 N 9.352466 11.736937 12.334184 11.738321 12.701556 11 C 6.848950 6.462060 4.318365 4.052038 3.211031 12 C 6.916987 6.802894 2.896719 4.281141 3.816719 13 C 4.689700 6.136130 2.741170 2.421670 2.518600 14 C 3.349572 4.910597 2.960795 1.379186 1.911654 15 C 3.675790 3.695096 2.419876 2.480444 2.912110 16 C 3.534433 2.338453 3.597745 2.802669 3.115913 17 C 4.640341 1.341799 3.985700 4.126686 4.327762 18 C 5.572954 2.406850 3.566731 5.044791 5.287241 19 C 5.774387 3.573039 2.345644 4.841276 5.065677 20 C 5.093864 4.063950 1.349348 3.786251 4.021972 21 C 2.868072 4.865928 3.263829 2.399340 3.203714 22 C 1.743717 5.004586 4.685684 2.898335 3.849784 23 C 1.714091 5.964281 7.068744 4.494290 5.399347 24 C 2.543143 6.140690 6.680713 4.928174 5.885641 25 C 3.988796 7.167571 7.743170 6.384259 7.345217 26 C 4.700516 8.062995 9.079045 7.344268 8.291992 27 C 6.076709 9.147050 10.130499 8.679794 9.634293 28 C 6.763513 9.428449 10.023251 9.153641 10.116573 29 C 6.301726 8.687521 8.839742 8.414612 9.368209 30 C 4.985407 7.538365 7.618876 7.029322 7.981663 31 C 8.197031 10.690919 11.288031 10.584658 11.547833 32 H 7.361191 6.707820 5.275539 4.631840 3.697942 33 H 7.418937 7.314075 2.690197 4.966899 4.657280 34 H 2.934120 2.588674 4.475337 2.434850 2.754498 35 H 6.188055 2.679633 4.498789 6.012756 6.305258 36 H 3.745716 5.611857 3.075999 3.328921 4.064928 37 H 2.444688 6.548436 8.098674 5.261881 6.109131 38 H 4.421749 8.087137 9.407759 7.193128 8.108776 39 H 6.774522 9.919963 11.144761 9.471321 10.413319 40 H 7.129505 9.157284 8.990187 9.037625 9.974078 41 H 4.922695 7.104652 6.696183 6.586078 7.510977 42 H 5.271871 6.515406 2.260137 3.356447 3.554321 43 H 4.717867 6.956421 3.797928 2.586344 2.716933 6 7 8 9 10 6 N 0.000000 7 N 2.250890 0.000000 8 N 2.184893 1.350395 0.000000 9 N 8.182229 6.613976 6.141713 0.000000 10 N 15.681023 14.229329 13.667688 7.617417 0.000000 11 C 1.355239 1.320847 2.088376 7.811848 15.413732 12 C 1.322217 2.198694 1.340982 7.190271 14.595357 13 C 3.609373 2.432119 1.454912 4.899567 12.346970 14 C 4.488180 2.864908 2.437913 3.775356 11.377431 15 C 4.915916 3.692928 3.264452 3.603063 10.983102 16 C 5.555303 4.181608 4.192661 4.013731 11.120817 17 C 6.122607 5.110166 5.111983 4.814992 11.364226 18 C 6.363133 5.765684 5.467659 5.086425 11.233708 19 C 5.578415 5.240023 4.671484 5.046286 11.459902 20 C 4.687612 4.163451 3.463086 4.534318 11.499139 21 C 5.775264 4.322575 3.753824 2.409992 9.955757 22 C 7.085223 5.389225 5.041798 1.300486 8.874983 23 C 9.194888 7.252029 7.177962 2.308291 7.765437 24 C 9.301662 7.561698 7.249502 1.377826 6.863195 25 C 10.628543 8.973971 8.576690 2.459897 5.388178 26 C 11.807253 10.034256 9.741279 3.741702 4.831420 27 C 13.041662 11.336293 10.976989 4.880282 3.508950 28 C 13.213358 11.681999 11.179785 5.072794 2.595994 29 C 12.181868 10.796176 10.191116 4.226450 3.509196 30 C 10.853941 9.421799 8.849976 2.840540 4.832646 31 C 14.574739 13.090650 12.552472 6.477274 1.158025 32 H 2.151786 2.100880 3.129013 8.565512 16.170166 33 H 2.153072 3.226310 2.128851 7.332996 14.510550 34 H 5.896608 4.200661 4.475702 4.101156 11.198572 35 H 7.401602 6.849512 6.548193 5.499994 10.955070 36 H 6.015676 4.868423 4.027249 2.569298 9.722021 37 H 10.055092 8.029969 8.070366 3.351675 7.729732 38 H 11.848236 9.946658 9.788210 4.096535 5.634942 39 H 13.953645 12.176323 11.881402 5.845712 3.488591 40 H 12.501458 11.273384 10.568995 4.860620 3.489059 41 H 10.075454 8.794300 8.122753 2.467133 5.650755 42 H 3.932027 3.305299 2.070166 4.943702 12.130223 43 H 4.146402 2.796197 2.086388 5.124083 12.450676 11 12 13 14 15 11 C 0.000000 12 C 2.093120 0.000000 13 C 3.481652 2.537156 0.000000 14 C 4.058729 3.622814 1.516482 0.000000 15 C 4.630586 4.123024 2.682758 1.560888 0.000000 16 C 5.026340 5.057253 3.890767 2.586324 1.481540 17 C 5.718583 5.738112 4.980442 3.819947 2.454216 18 C 6.263656 5.853739 5.294654 4.365490 2.817929 19 C 5.707381 4.907638 4.481015 3.867332 2.423176 20 C 4.784356 3.852575 3.153291 2.665898 1.471832 21 C 5.472129 4.789698 2.596734 1.469810 1.577268 22 C 6.611075 6.175673 3.880860 2.616073 2.672349 23 C 8.507703 8.406447 6.082078 4.784145 4.870168 24 C 8.797925 8.377832 6.035059 4.829128 4.725286 25 C 10.197140 9.647644 7.313839 6.184415 5.967311 26 C 11.282766 10.870106 8.492348 7.328940 7.187397 27 C 12.575028 12.062252 9.697641 8.580766 8.365909 28 C 12.882558 12.164523 9.874932 8.846096 8.509697 29 C 11.954511 11.095175 8.891117 7.934322 7.518293 30 C 10.589168 9.790617 7.562361 6.563208 6.184180 31 C 14.281751 13.503413 11.237329 10.244252 9.872000 32 H 1.080352 3.137440 4.463911 4.874099 5.393134 33 H 3.152739 1.080369 2.872573 4.071644 4.444909 34 H 5.138414 5.499208 4.170934 2.766604 2.224298 35 H 7.326079 6.901298 6.326308 5.358721 3.800707 36 H 5.939857 4.879143 2.758468 2.181462 2.210422 37 H 9.280983 9.329883 7.024255 5.723323 5.842896 38 H 11.211099 10.984800 8.589884 7.381148 7.358798 39 H 13.428550 13.002780 10.612886 9.474999 9.305599 40 H 12.383947 11.375579 9.278135 8.418176 7.920604 41 H 9.912330 8.978604 6.851001 5.939235 5.477546 42 H 4.145104 2.665537 1.087026 2.177586 2.912102 43 H 3.901653 3.166527 1.093322 2.117250 3.552949 16 17 18 19 20 16 C 0.000000 17 C 1.346622 0.000000 18 C 2.416237 1.453014 0.000000 19 C 2.758788 2.369121 1.346049 0.000000 20 C 2.442415 2.733683 2.358446 1.332713 0.000000 21 C 2.636025 3.735317 4.063919 3.637975 2.650199 22 C 3.090012 4.140569 4.662026 4.591842 3.875437 23 C 4.717398 5.578112 6.322863 6.624884 6.135340 24 C 4.825566 5.574140 6.011703 6.189560 5.772266 25 C 6.082988 6.657595 6.907556 7.108814 6.839711 26 C 7.157204 7.718674 8.082565 8.394711 8.145520 27 C 8.364575 8.823019 9.054286 9.366480 9.208973 28 C 8.641075 9.001842 9.007564 9.227759 9.154674 29 C 7.786664 8.122149 7.980243 8.084699 8.024309 30 C 6.474231 6.909017 6.862789 6.942025 6.783532 31 C 10.007390 10.296553 10.219163 10.443451 10.438637 32 H 5.544996 6.156375 6.827383 6.428149 5.618210 33 H 5.553295 6.155078 6.028419 4.912034 3.902206 34 H 1.082981 2.110065 3.400614 3.841515 3.432868 35 H 3.304154 2.190344 1.088586 2.162431 3.331296 36 H 3.478108 4.391321 4.382590 3.706150 2.726951 37 H 5.538078 6.341414 7.175699 7.584568 7.139700 38 H 7.209395 7.844098 8.390966 8.768591 8.456930 39 H 9.227922 9.686946 9.990348 10.361257 10.204845 40 H 8.282770 8.530745 8.207896 8.228605 8.243887 41 H 5.924132 6.334573 6.137581 6.079564 5.921152 42 H 4.315913 5.255332 5.274599 4.259652 2.958277 43 H 4.670127 5.864229 6.283178 5.523986 4.197029 21 22 23 24 25 21 C 0.000000 22 C 1.477781 0.000000 23 C 3.889572 2.424117 0.000000 24 C 3.613648 2.216803 1.368189 0.000000 25 C 4.865789 3.587717 2.539476 1.475149 0.000000 26 C 6.099097 4.722154 3.020863 2.507005 1.401373 27 C 7.284439 5.974395 4.404341 3.778268 2.422033 28 C 7.450956 6.306144 5.206700 4.267222 2.792185 29 C 6.490040 5.518786 4.954226 3.765024 2.422189 30 C 5.128280 4.132583 3.773294 2.485900 1.400754 31 C 8.831909 7.726830 6.620447 5.705177 4.230153 32 H 6.297619 7.325838 9.052625 9.464036 10.892941 33 H 5.004694 6.456543 8.791400 8.600579 9.774522 34 H 2.959050 3.056196 4.259381 4.669604 6.014774 35 H 4.882409 5.288102 6.703759 6.306611 7.018075 36 H 1.085495 2.132442 4.487512 3.913721 4.947847 37 H 4.931722 3.483056 1.080143 2.212789 2.944895 38 H 6.294463 4.840975 2.720379 2.734602 2.162626 39 H 8.229071 6.868846 5.065884 4.653982 3.406235 40 H 6.952310 6.156795 5.897524 4.635058 3.406585 41 H 4.472621 3.735159 4.041188 2.677234 2.147368 42 H 2.751339 4.143167 6.476823 6.199879 7.345937 43 H 3.087550 4.116748 6.092898 6.138683 7.416537 26 27 28 29 30 26 C 0.000000 27 C 1.385666 0.000000 28 C 2.407532 1.400223 0.000000 29 C 2.790670 2.428232 1.399049 0.000000 30 C 2.416143 2.790960 2.407696 1.386837 0.000000 31 C 3.721591 2.455524 1.437968 2.455437 3.722532 32 H 11.916891 13.236539 13.616636 12.742049 11.366683 33 H 11.054162 12.176882 12.160646 11.018676 9.769632 34 H 6.942585 8.221110 8.670156 7.959455 6.630556 35 H 8.140133 8.995987 8.869908 7.862317 6.871597 36 H 6.267495 7.332583 7.315646 6.230324 4.939348 37 H 2.910209 4.244446 5.281714 5.311912 4.314093 38 H 1.084515 2.133137 3.385734 3.875100 3.404141 39 H 2.148941 1.084060 2.156898 3.408975 3.874995 40 H 3.874873 3.409139 2.155691 1.084227 2.150277 41 H 3.394601 3.874306 3.393521 2.147330 1.083407 42 H 8.606030 9.721832 9.746259 8.661816 7.393422 43 H 8.508619 9.725708 9.978718 9.074514 7.759179 31 32 33 34 35 31 C 0.000000 32 H 15.029291 0.000000 33 H 13.451126 4.168930 0.000000 34 H 10.066462 5.527692 6.130124 0.000000 35 H 9.995449 7.856849 7.019343 4.186042 0.000000 36 H 8.635020 6.863111 4.858400 3.970032 5.131168 37 H 6.623807 9.747462 9.769025 4.952292 7.498287 38 H 4.586564 11.772020 11.265890 6.834213 8.511006 39 H 2.674195 14.050648 13.155744 9.003656 9.914319 40 H 2.674128 13.215950 11.202127 8.576267 8.025262 41 H 4.599905 10.737682 8.887615 6.232410 6.185975 42 H 11.054981 5.194306 2.568260 4.799934 6.248421 43 H 11.341122 4.809397 3.515061 4.755734 7.300022 36 37 38 39 40 36 H 0.000000 37 H 5.560506 0.000000 38 H 6.616937 2.246906 0.000000 39 H 8.331661 4.695740 2.459833 0.000000 40 H 6.552650 6.334217 4.959273 4.302021 0.000000 41 H 4.136788 4.788685 4.296485 4.958355 2.482410 42 H 2.485602 7.483232 8.834286 10.688826 8.929705 43 H 3.241876 6.970357 8.536061 10.593303 9.515600 41 42 43 41 H 0.000000 42 H 6.578090 0.000000 43 H 7.134401 1.780143 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276028 0.0637613 0.0618707 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2392217872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000812 -0.000580 0.000385 Rot= 1.000000 0.000012 -0.000005 -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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2850 1711. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2515 1760. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364780 A.U. after 6 cycles NFock= 6 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 -0.000004775 -0.000007155 -0.000001729 2 9 -0.000006285 -0.000004435 0.000000028 3 9 -0.000010280 -0.000002912 0.000006134 4 8 0.000004399 -0.000010656 -0.000008814 5 1 -0.000003788 0.000004616 0.000008915 6 7 0.000001094 0.000019600 -0.000028846 7 7 -0.000002836 0.000004557 0.000007002 8 7 -0.000009339 -0.000005520 -0.000022061 9 7 -0.000006841 0.000000350 -0.000000811 10 7 0.000005486 -0.000002471 0.000002982 11 6 0.000009983 0.000005133 0.000025637 12 6 0.000001300 -0.000017525 0.000014103 13 6 -0.000008102 -0.000002578 0.000003093 14 6 0.000001404 0.000019700 -0.000005603 15 6 0.000001985 -0.000013443 0.000003024 16 6 -0.000010388 0.000009560 -0.000000930 17 6 0.000011351 0.000001955 0.000000575 18 6 -0.000002343 0.000006436 -0.000000646 19 6 -0.000001794 -0.000003636 -0.000003140 20 6 0.000016597 0.000015089 -0.000000765 21 6 0.000001099 -0.000003568 0.000008575 22 6 -0.000001843 0.000001146 0.000000837 23 6 0.000008600 0.000004605 -0.000003026 24 6 -0.000002110 -0.000000021 0.000001287 25 6 0.000002622 0.000006213 0.000000305 26 6 0.000002061 -0.000001244 -0.000011636 27 6 -0.000001061 0.000007239 0.000011613 28 6 0.000006349 -0.000010041 -0.000007875 29 6 -0.000002313 0.000002666 0.000011857 30 6 0.000000026 -0.000020076 -0.000006514 31 6 -0.000011649 -0.000004063 0.000003523 32 1 0.000000151 0.000005818 -0.000001655 33 1 -0.000000666 0.000002581 -0.000000116 34 1 0.000001130 -0.000000370 -0.000002213 35 1 0.000004847 0.000001900 0.000005899 36 1 0.000002476 0.000000619 -0.000002184 37 1 0.000001205 -0.000002430 -0.000003262 38 1 -0.000001881 -0.000001165 -0.000000296 39 1 0.000000564 -0.000002720 -0.000001819 40 1 0.000000481 -0.000005081 0.000000742 41 1 0.000000701 -0.000000274 -0.000000341 42 1 -0.000001109 0.000001949 -0.000000680 43 1 0.000003491 -0.000000348 -0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028846 RMS 0.000007498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022531 RMS 0.000003914 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= -1.36D-08 DEPred=-1.18D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.64D-03 DXMaxT set to 3.28D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00177 0.00473 0.01010 0.01120 Eigenvalues --- 0.01416 0.01446 0.01554 0.01726 0.01787 Eigenvalues --- 0.01790 0.01818 0.01873 0.02033 0.02082 Eigenvalues --- 0.02095 0.02123 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02206 0.02213 0.02332 Eigenvalues --- 0.02379 0.02407 0.02487 0.02516 0.02531 Eigenvalues --- 0.02608 0.02907 0.03353 0.04366 0.04695 Eigenvalues --- 0.05742 0.05825 0.06257 0.06632 0.06893 Eigenvalues --- 0.08487 0.08830 0.09288 0.11279 0.12553 Eigenvalues --- 0.12873 0.15739 0.15807 0.15934 0.15984 Eigenvalues --- 0.15995 0.16000 0.16006 0.16055 0.16226 Eigenvalues --- 0.16527 0.17694 0.18022 0.20488 0.21068 Eigenvalues --- 0.21997 0.22380 0.22870 0.23185 0.23692 Eigenvalues --- 0.23830 0.24111 0.24284 0.24602 0.24709 Eigenvalues --- 0.25000 0.25128 0.26016 0.26761 0.27299 Eigenvalues --- 0.29770 0.30073 0.30435 0.31838 0.33253 Eigenvalues --- 0.33358 0.34255 0.34395 0.34847 0.34911 Eigenvalues --- 0.35070 0.35121 0.35224 0.35310 0.35384 Eigenvalues --- 0.35437 0.35450 0.35624 0.35689 0.35871 Eigenvalues --- 0.35970 0.36104 0.37337 0.40351 0.41903 Eigenvalues --- 0.42491 0.43241 0.45019 0.45744 0.46466 Eigenvalues --- 0.46870 0.47683 0.48178 0.48741 0.50220 Eigenvalues --- 0.50622 0.51627 0.51936 0.53560 0.54296 Eigenvalues --- 0.55400 0.56818 0.57944 0.60623 0.61484 Eigenvalues --- 0.64840 0.69361 1.29851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.31634421D-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: 2.05432 -1.05432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079480 RMS(Int)= 0.00000027 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 3.29515 0.00000 0.00002 0.00001 0.00002 3.29517 R2 3.23916 -0.00000 -0.00001 -0.00001 -0.00002 3.23914 R3 2.53563 0.00001 -0.00003 0.00001 -0.00001 2.53562 R4 2.54990 -0.00001 0.00003 -0.00002 0.00001 2.54991 R5 1.84806 -0.00001 -0.00001 -0.00002 -0.00003 1.84803 R6 2.60628 0.00001 -0.00000 0.00002 0.00001 2.60630 R7 2.56103 0.00001 0.00001 0.00001 0.00003 2.56106 R8 2.49863 0.00000 -0.00002 0.00002 -0.00000 2.49863 R9 2.55188 -0.00002 0.00002 -0.00002 0.00000 2.55188 R10 2.49604 -0.00000 -0.00001 -0.00000 -0.00001 2.49603 R11 2.53409 -0.00001 0.00002 -0.00002 -0.00000 2.53409 R12 2.74939 0.00000 -0.00001 0.00001 -0.00000 2.74938 R13 2.45756 0.00000 -0.00000 -0.00000 -0.00000 2.45756 R14 2.60371 -0.00000 0.00002 -0.00000 0.00001 2.60373 R15 2.18835 0.00000 0.00001 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00004 -0.00002 0.00002 2.86576 R19 2.05418 0.00000 -0.00001 0.00000 -0.00000 2.05418 R20 2.06608 0.00000 -0.00001 0.00001 -0.00001 2.06607 R21 2.94965 -0.00000 -0.00001 -0.00002 -0.00004 2.94962 R22 2.77754 0.00000 -0.00003 0.00001 -0.00002 2.77751 R23 2.79971 0.00000 -0.00003 0.00001 -0.00003 2.79968 R24 2.78136 0.00001 -0.00006 0.00002 -0.00004 2.78132 R25 2.98060 -0.00000 0.00009 -0.00001 0.00008 2.98068 R26 2.54475 -0.00001 0.00001 -0.00001 0.00000 2.54475 R27 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R28 2.74580 0.00000 -0.00001 0.00001 -0.00000 2.74580 R29 2.54366 -0.00000 0.00004 -0.00000 0.00003 2.54370 R30 2.05713 -0.00000 0.00001 -0.00000 0.00000 2.05713 R31 2.51846 -0.00000 0.00003 -0.00000 0.00003 2.51849 R32 2.79260 -0.00000 -0.00000 -0.00001 -0.00001 2.79259 R33 2.05129 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58550 -0.00000 0.00001 -0.00000 0.00000 2.58551 R35 2.04117 -0.00000 -0.00001 0.00000 -0.00000 2.04117 R36 2.78763 -0.00000 0.00001 -0.00000 0.00000 2.78763 R37 2.64821 -0.00000 0.00001 -0.00001 0.00000 2.64822 R38 2.64704 -0.00001 0.00002 -0.00002 0.00001 2.64705 R39 2.61853 0.00001 -0.00001 0.00001 0.00000 2.61853 R40 2.04944 -0.00000 -0.00001 0.00000 -0.00001 2.04943 R41 2.64604 -0.00001 0.00001 -0.00001 -0.00000 2.64604 R42 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R43 2.64382 -0.00000 0.00001 -0.00001 0.00000 2.64382 R44 2.71737 0.00001 -0.00002 0.00001 -0.00001 2.71736 R45 2.62074 0.00001 -0.00001 0.00001 -0.00000 2.62074 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04734 0.00000 -0.00001 0.00000 -0.00000 2.04734 A1 1.55368 -0.00001 0.00001 -0.00001 -0.00000 1.55368 A2 1.87029 0.00000 -0.00001 0.00002 0.00001 1.87030 A3 1.79484 -0.00002 0.00001 -0.00004 -0.00002 1.79481 A4 1.79500 -0.00001 -0.00000 -0.00001 -0.00001 1.79499 A5 1.91216 0.00001 -0.00000 0.00000 0.00000 1.91216 A6 2.09738 0.00000 -0.00005 0.00002 -0.00003 2.09735 A7 2.27362 -0.00001 0.00006 -0.00003 0.00003 2.27365 A8 1.94938 0.00000 0.00001 -0.00000 0.00000 1.94938 A9 1.99857 0.00002 -0.00000 0.00002 0.00002 1.99859 A10 2.15964 -0.00001 0.00002 -0.00003 -0.00001 2.15962 A11 2.12498 -0.00001 -0.00001 0.00001 -0.00001 2.12497 A12 1.92419 0.00001 -0.00001 0.00002 0.00001 1.92421 A13 2.21696 -0.00001 0.00003 -0.00001 0.00002 2.21698 A14 2.14202 -0.00000 -0.00002 -0.00001 -0.00003 2.14199 A15 1.92413 0.00001 -0.00001 0.00001 -0.00000 1.92413 A16 1.88820 -0.00000 0.00003 -0.00001 0.00002 1.88822 A17 1.90412 -0.00000 -0.00001 -0.00000 -0.00001 1.90411 A18 1.96312 -0.00000 0.00000 -0.00000 0.00000 1.96312 A19 1.87324 0.00000 -0.00002 0.00001 -0.00001 1.87323 A20 1.91046 0.00000 0.00000 -0.00000 0.00000 1.91046 A21 1.97955 -0.00000 0.00000 -0.00001 -0.00000 1.97955 A22 2.00572 0.00000 -0.00002 0.00001 -0.00000 2.00571 A23 2.00194 -0.00000 -0.00001 -0.00002 -0.00003 2.00191 A24 2.11749 -0.00000 -0.00004 0.00001 -0.00003 2.11746 A25 2.10845 0.00000 0.00003 0.00001 0.00004 2.10848 A26 2.03187 0.00000 0.00003 0.00001 0.00004 2.03191 A27 2.14724 -0.00000 0.00004 0.00000 0.00004 2.14729 A28 1.94746 0.00000 0.00002 -0.00000 0.00001 1.94748 A29 2.07697 0.00000 -0.00002 -0.00000 -0.00002 2.07695 A30 2.10638 -0.00000 -0.00007 -0.00001 -0.00008 2.10630 A31 2.10012 0.00000 -0.00001 0.00001 -0.00000 2.10012 A32 2.08550 -0.00000 0.00000 -0.00001 -0.00001 2.08549 A33 2.09747 0.00000 0.00001 0.00000 0.00001 2.09748 A34 2.10969 -0.00001 0.00003 -0.00002 0.00001 2.10970 A35 2.07426 0.00001 -0.00001 0.00002 0.00001 2.07426 A36 2.08172 -0.00000 -0.00001 -0.00001 -0.00002 2.08171 A37 2.01745 -0.00000 0.00008 -0.00001 0.00007 2.01752 A38 2.06529 0.00000 -0.00006 0.00002 -0.00005 2.06524 A39 2.18096 -0.00000 0.00001 -0.00002 -0.00001 2.18095 A40 2.15350 0.00000 -0.00014 0.00002 -0.00011 2.15338 A41 2.06063 -0.00000 -0.00004 0.00000 -0.00004 2.06060 A42 2.12907 0.00000 -0.00005 0.00002 -0.00003 2.12903 A43 2.08495 -0.00000 0.00010 -0.00002 0.00008 2.08503 A44 2.18391 0.00000 0.00001 -0.00000 0.00001 2.18391 A45 2.03203 -0.00000 0.00003 -0.00001 0.00002 2.03205 A46 2.12918 0.00000 0.00000 -0.00003 -0.00003 2.12915 A47 1.93505 -0.00000 -0.00001 -0.00001 -0.00002 1.93503 A48 1.94918 0.00000 -0.00001 0.00003 0.00002 1.94919 A49 1.99291 0.00000 -0.00001 0.00001 -0.00000 1.99291 A50 2.19246 0.00000 -0.00000 -0.00001 -0.00001 2.19246 A51 2.09774 -0.00000 0.00001 0.00000 0.00001 2.09775 A52 1.93199 0.00001 0.00000 0.00001 0.00002 1.93200 A53 2.10071 -0.00001 0.00001 -0.00002 -0.00001 2.10070 A54 2.25048 -0.00000 -0.00001 0.00000 -0.00000 2.25048 A55 1.99676 -0.00000 -0.00001 -0.00001 -0.00001 1.99675 A56 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A57 2.20781 0.00000 0.00000 0.00001 0.00002 2.20782 A58 2.11630 0.00000 0.00000 0.00001 0.00001 2.11631 A59 2.08748 -0.00000 0.00000 -0.00000 0.00000 2.08748 A60 2.07940 -0.00000 -0.00000 -0.00000 -0.00001 2.07939 A61 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A62 2.10091 0.00000 0.00002 0.00001 0.00002 2.10094 A63 2.07577 -0.00000 -0.00002 -0.00001 -0.00003 2.07574 A64 2.08705 -0.00000 -0.00000 -0.00000 -0.00000 2.08705 A65 2.10231 -0.00000 0.00000 -0.00001 -0.00001 2.10230 A66 2.09381 0.00000 0.00000 0.00001 0.00001 2.09382 A67 2.10011 -0.00000 0.00001 0.00000 0.00001 2.10012 A68 2.09088 -0.00000 -0.00001 0.00000 -0.00001 2.09088 A69 2.09219 0.00000 0.00000 -0.00000 0.00000 2.09219 A70 2.08729 -0.00000 -0.00000 -0.00001 -0.00001 2.08729 A71 2.09334 0.00000 -0.00000 0.00001 0.00001 2.09335 A72 2.10255 -0.00000 0.00000 -0.00000 0.00000 2.10255 A73 2.10601 0.00000 0.00000 0.00001 0.00001 2.10602 A74 2.07838 -0.00000 -0.00001 0.00000 -0.00000 2.07838 A75 2.09879 -0.00000 0.00000 -0.00001 -0.00001 2.09878 A76 3.14162 0.00001 -0.00002 0.00004 0.00003 3.14165 A77 3.14142 0.00001 -0.00029 0.00046 0.00017 3.14160 D1 0.00870 -0.00000 0.00003 -0.00004 -0.00001 0.00870 D2 3.13760 -0.00000 0.00004 -0.00004 0.00000 3.13761 D3 -0.00977 0.00000 -0.00001 0.00004 0.00003 -0.00973 D4 3.12834 0.00000 0.00012 0.00002 0.00015 3.12849 D5 -0.89770 -0.00000 0.00017 -0.00011 0.00006 -0.89764 D6 1.64495 -0.00000 0.00008 -0.00008 -0.00000 1.64495 D7 2.86443 -0.00000 0.00012 -0.00009 0.00004 2.86447 D8 -0.00681 0.00000 -0.00006 0.00014 0.00008 -0.00672 D9 3.13458 -0.00000 0.00002 -0.00005 -0.00003 3.13455 D10 0.00560 -0.00000 -0.00001 -0.00003 -0.00004 0.00556 D11 -3.13132 -0.00000 -0.00001 -0.00003 -0.00004 -3.13136 D12 -0.00127 -0.00000 -0.00009 0.00016 0.00007 -0.00120 D13 3.13372 0.00000 -0.00003 0.00014 0.00011 3.13382 D14 0.00510 -0.00000 0.00009 -0.00019 -0.00010 0.00500 D15 -3.13629 0.00000 0.00002 -0.00001 0.00001 -3.13628 D16 -0.00291 0.00000 0.00006 -0.00009 -0.00002 -0.00293 D17 3.13425 -0.00000 0.00007 -0.00008 -0.00002 3.13423 D18 -3.13702 0.00000 -0.00000 -0.00006 -0.00006 -3.13708 D19 0.00014 -0.00000 -0.00000 -0.00006 -0.00006 0.00008 D20 -0.82819 -0.00000 -0.00034 0.00014 -0.00021 -0.82840 D21 -2.98147 -0.00000 -0.00036 0.00015 -0.00022 -2.98169 D22 1.22472 0.00000 -0.00038 0.00016 -0.00022 1.22449 D23 2.30524 0.00000 -0.00027 0.00011 -0.00016 2.30508 D24 0.15196 0.00000 -0.00029 0.00012 -0.00017 0.15179 D25 -1.92503 0.00000 -0.00031 0.00013 -0.00018 -1.92521 D26 -0.00503 0.00000 -0.00004 0.00002 -0.00002 -0.00505 D27 -3.13468 0.00000 -0.00005 0.00002 -0.00003 -3.13471 D28 -0.00283 0.00000 0.00004 0.00001 0.00005 -0.00278 D29 -3.13771 -0.00000 0.00001 -0.00000 0.00001 -3.13771 D30 1.20780 0.00000 0.00001 0.00007 0.00008 1.20788 D31 -1.29214 0.00000 0.00010 0.00003 0.00013 -1.29201 D32 -2.59622 0.00000 0.00005 0.00002 0.00007 -2.59614 D33 -2.96637 0.00000 0.00005 0.00005 0.00010 -2.96627 D34 0.81687 -0.00000 0.00014 0.00002 0.00015 0.81703 D35 -0.48720 -0.00000 0.00009 0.00001 0.00009 -0.48711 D36 -0.86409 0.00000 0.00004 0.00005 0.00009 -0.86399 D37 2.91916 -0.00000 0.00013 0.00002 0.00015 2.91930 D38 1.61508 -0.00000 0.00008 0.00001 0.00009 1.61517 D39 -0.04061 -0.00000 0.00006 -0.00003 0.00003 -0.04058 D40 -2.56042 -0.00000 -0.00010 -0.00005 -0.00015 -2.56057 D41 2.45048 -0.00000 -0.00002 -0.00000 -0.00003 2.45045 D42 -0.06933 -0.00000 -0.00019 -0.00002 -0.00021 -0.06954 D43 0.07503 -0.00000 -0.00001 -0.00006 -0.00007 0.07496 D44 2.66955 -0.00000 0.00004 -0.00002 0.00002 2.66957 D45 -2.39628 -0.00000 -0.00005 -0.00003 -0.00008 -2.39636 D46 0.19824 0.00000 -0.00001 0.00002 0.00002 0.19826 D47 -2.86972 0.00000 -0.00009 -0.00003 -0.00012 -2.86983 D48 0.28662 0.00000 -0.00008 -0.00004 -0.00012 0.28650 D49 -0.28105 -0.00000 0.00006 -0.00001 0.00005 -0.28099 D50 2.87529 -0.00000 0.00007 -0.00002 0.00005 2.87534 D51 2.29963 -0.00000 -0.00007 -0.00004 -0.00011 2.29953 D52 -0.82721 -0.00000 -0.00006 -0.00005 -0.00011 -0.82732 D53 0.06183 0.00000 0.00003 -0.00000 0.00003 0.06186 D54 3.06625 -0.00000 0.00012 0.00000 0.00012 3.06637 D55 -2.48418 -0.00000 -0.00013 -0.00002 -0.00015 -2.48434 D56 0.52024 -0.00000 -0.00004 -0.00002 -0.00006 0.52018 D57 1.22905 0.00000 -0.00002 0.00000 -0.00001 1.22904 D58 -2.04971 -0.00000 0.00007 0.00001 0.00008 -2.04963 D59 -0.20668 0.00000 0.00004 0.00001 0.00005 -0.20663 D60 -2.55896 0.00000 0.00007 0.00001 0.00008 -2.55888 D61 2.32205 -0.00000 -0.00008 -0.00002 -0.00009 2.32195 D62 -0.03023 -0.00000 -0.00005 -0.00002 -0.00006 -0.03030 D63 3.13381 0.00000 -0.00003 0.00004 0.00000 3.13381 D64 -0.21010 0.00000 -0.00000 -0.00000 -0.00000 -0.21011 D65 -0.02263 0.00000 -0.00004 0.00005 0.00001 -0.02263 D66 2.91664 0.00000 -0.00001 0.00001 -0.00000 2.91664 D67 -2.83366 -0.00000 0.00000 -0.00001 -0.00001 -2.83366 D68 0.50814 0.00000 -0.00014 0.00009 -0.00005 0.50809 D69 0.50612 0.00000 -0.00003 0.00004 0.00000 0.50612 D70 -2.43527 0.00000 -0.00018 0.00013 -0.00005 -2.43531 D71 -0.27026 -0.00000 0.00004 -0.00006 -0.00003 -0.27028 D72 2.65609 -0.00000 0.00018 -0.00016 0.00002 2.65611 D73 2.74658 0.00000 0.00009 0.00006 0.00015 2.74674 D74 -0.25227 0.00000 -0.00000 0.00006 0.00006 -0.25221 D75 -0.11859 0.00000 -0.00007 0.00020 0.00013 -0.11846 D76 3.00960 0.00000 -0.00006 0.00021 0.00015 3.00975 D77 1.20138 0.00000 -0.00009 0.00018 0.00009 1.20147 D78 -1.95360 0.00000 -0.00008 0.00018 0.00010 -1.95351 D79 -2.73509 0.00000 -0.00012 0.00016 0.00004 -2.73505 D80 0.39310 0.00000 -0.00011 0.00017 0.00005 0.39316 D81 0.00933 -0.00000 -0.00001 -0.00004 -0.00005 0.00928 D82 -3.13956 -0.00000 0.00002 -0.00002 -0.00001 -3.13957 D83 -3.12840 -0.00000 -0.00016 -0.00002 -0.00018 -3.12858 D84 0.00590 -0.00000 -0.00013 -0.00000 -0.00014 0.00576 D85 -3.02761 -0.00000 -0.00126 -0.00011 -0.00137 -3.02898 D86 0.11498 -0.00000 -0.00123 -0.00011 -0.00135 0.11363 D87 0.12158 -0.00000 -0.00129 -0.00013 -0.00142 0.12017 D88 -3.01901 -0.00000 -0.00126 -0.00013 -0.00140 -3.02040 D89 -3.13389 -0.00000 -0.00004 -0.00001 -0.00005 -3.13394 D90 0.01573 -0.00000 -0.00014 -0.00001 -0.00015 0.01557 D91 0.00670 -0.00000 -0.00006 -0.00001 -0.00007 0.00663 D92 -3.12686 -0.00000 -0.00016 -0.00001 -0.00017 -3.12704 D93 3.13535 0.00000 0.00003 0.00001 0.00004 3.13538 D94 -0.00493 0.00000 0.00002 0.00001 0.00003 -0.00490 D95 -0.00527 0.00000 0.00005 0.00001 0.00006 -0.00521 D96 3.13764 0.00000 0.00005 0.00001 0.00005 3.13769 D97 -0.00345 0.00000 0.00003 0.00001 0.00004 -0.00341 D98 -3.14112 -0.00000 -0.00002 -0.00000 -0.00002 -3.14113 D99 3.13023 0.00000 0.00013 0.00001 0.00014 3.13038 D100 -0.00744 0.00000 0.00008 0.00000 0.00008 -0.00735 D101 -0.00132 -0.00000 0.00001 -0.00001 0.00000 -0.00131 D102 -3.14074 -0.00000 -0.00001 -0.00002 -0.00003 -3.14077 D103 3.13637 0.00000 0.00006 0.00000 0.00006 3.13644 D104 -0.00305 -0.00000 0.00004 -0.00001 0.00003 -0.00302 D105 0.00273 0.00000 -0.00002 0.00001 -0.00002 0.00271 D106 -3.14016 -0.00000 -0.00002 0.00000 -0.00002 -3.14018 D107 -3.14103 0.00000 -0.00001 0.00002 0.00001 -3.14102 D108 -0.00074 0.00000 -0.00000 0.00002 0.00002 -0.00072 D109 0.00061 -0.00000 -0.00001 -0.00001 -0.00001 0.00059 D110 3.14087 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D111 -3.13968 -0.00000 -0.00001 -0.00000 -0.00002 -3.13970 D112 0.00058 -0.00000 -0.00001 -0.00000 -0.00001 0.00057 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004606 0.000006 NO RMS Displacement 0.000795 0.000004 NO Predicted change in Energy=-1.158176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628828 5.307160 7.290801 2 9 0 -1.109248 7.933867 3.831562 3 9 0 3.895855 9.618752 3.886395 4 8 0 3.108054 5.624756 4.902809 5 1 0 3.251701 5.387448 3.965041 6 7 0 5.262905 7.452111 0.954281 7 7 0 4.349646 6.049987 2.459802 8 7 0 4.952506 7.083778 3.085427 9 7 0 2.051809 7.542777 8.479514 10 7 0 -0.382564 9.407104 15.452529 11 6 0 4.559195 6.316741 1.183264 12 6 0 5.488464 7.908989 2.174380 13 6 0 4.937867 7.168484 4.537796 14 6 0 3.536239 6.925916 5.063486 15 6 0 2.419408 8.007568 4.925535 16 6 0 1.062961 7.515436 4.589708 17 6 0 0.120098 8.369075 4.147326 18 6 0 0.352351 9.799711 4.250211 19 6 0 1.641207 10.184704 4.199924 20 6 0 2.663904 9.346189 4.364688 21 6 0 3.071257 7.577772 6.296036 22 6 0 2.288677 6.919609 7.362905 23 6 0 0.993859 5.528232 8.867511 24 6 0 1.317770 6.766901 9.349929 25 6 0 0.951881 7.318295 10.668323 26 6 0 0.323989 6.526141 11.638939 27 6 0 -0.022749 7.058570 12.870347 28 6 0 0.261617 8.401280 13.147637 29 6 0 0.893161 9.202028 12.189883 30 6 0 1.234120 8.658915 10.960211 31 6 0 -0.095221 8.958394 14.424365 32 1 0 4.191344 5.670467 0.399572 33 1 0 6.017724 8.811558 2.443546 34 1 0 0.830522 6.465223 4.715702 35 1 0 -0.478129 10.437851 4.547031 36 1 0 3.700007 8.369870 6.690432 37 1 0 0.422676 4.743252 9.341072 38 1 0 0.108334 5.482222 11.439212 39 1 0 -0.507966 6.442136 13.618516 40 1 0 1.111564 10.240594 12.411749 41 1 0 1.722863 9.269487 10.210479 42 1 0 5.326671 8.142180 4.824797 43 1 0 5.579844 6.384472 4.948326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134489 0.000000 3 F 5.942997 5.281373 0.000000 4 O 2.826921 4.925972 4.195919 0.000000 5 H 3.701465 5.051727 4.280777 0.977936 0.000000 6 N 7.613069 7.008222 3.893642 4.855254 4.168028 7 N 5.594032 5.935508 3.870036 2.773203 1.977419 8 N 5.646980 6.166380 2.860796 2.972142 2.558124 9 N 2.567087 5.634597 5.367208 4.193718 5.144477 10 N 9.352489 11.736498 12.333902 11.738278 12.701492 11 C 6.848965 6.462185 4.318590 4.052120 3.211139 12 C 6.916941 6.802697 2.896668 4.281168 3.816772 13 C 4.689702 6.136137 2.741153 2.421683 2.518590 14 C 3.349555 4.910616 2.960782 1.379194 1.911656 15 C 3.675827 3.695081 2.419839 2.480432 2.912094 16 C 3.534486 2.338453 3.597760 2.802696 3.115947 17 C 4.640369 1.341792 3.985739 4.126732 4.327847 18 C 5.572934 2.406847 3.566725 5.044803 5.287307 19 C 5.774436 3.573089 2.345643 4.841365 5.065820 20 C 5.093846 4.063933 1.349355 3.786278 4.022046 21 C 2.868072 4.865908 3.263730 2.399313 3.203688 22 C 1.743729 5.004498 4.685565 2.898291 3.849729 23 C 1.714081 5.964136 7.068625 4.494218 5.399248 24 C 2.543149 6.140407 6.680553 4.928132 5.885576 25 C 3.988806 7.167181 7.742973 6.384222 7.345156 26 C 4.700512 8.061699 9.078789 7.344314 8.291973 27 C 6.076715 9.145832 10.130221 8.679827 9.634269 28 C 6.763533 9.427990 10.023001 9.153605 10.116514 29 C 6.301762 8.687888 8.839556 8.414515 9.368125 30 C 4.985442 7.538880 7.618727 7.029215 7.981575 31 C 8.197048 10.690434 11.287763 10.584618 11.547771 32 H 7.361218 6.708041 5.275813 4.631928 3.698054 33 H 7.418834 7.313731 2.689926 4.966877 4.657291 34 H 2.934201 2.588692 4.475351 2.434860 2.754487 35 H 6.188015 2.679579 4.498789 6.012751 6.305309 36 H 3.745720 5.611788 3.075823 3.328912 4.064920 37 H 2.444669 6.548398 8.098579 5.261794 6.109016 38 H 4.421749 8.085134 9.407510 7.193274 8.108820 39 H 6.774513 9.918229 11.144447 9.471391 10.413311 40 H 7.129547 9.158198 8.990029 9.037483 9.973970 41 H 4.922743 7.106006 6.696113 6.585907 7.510864 42 H 5.271865 6.515440 2.260110 3.356452 3.554326 43 H 4.717873 6.956418 3.797905 2.586308 2.716829 6 7 8 9 10 6 N 0.000000 7 N 2.250909 0.000000 8 N 2.184903 1.350397 0.000000 9 N 8.182206 6.614031 6.141734 0.000000 10 N 15.680961 14.229371 13.667701 7.617403 0.000000 11 C 1.355252 1.320840 2.088364 7.811877 15.413737 12 C 1.322217 2.198696 1.340981 7.190231 14.595293 13 C 3.609387 2.432098 1.454911 4.899649 12.347057 14 C 4.488187 2.864970 2.437920 3.775354 11.377413 15 C 4.915778 3.692937 3.264349 3.603044 10.983049 16 C 5.555166 4.181667 4.192583 4.013621 11.120649 17 C 6.122485 5.110282 5.111926 4.814782 11.363881 18 C 6.363012 5.765793 5.467582 5.086149 11.233262 19 C 5.578348 5.240187 4.671462 5.046113 11.459556 20 C 4.687559 4.163564 3.463049 4.534175 11.498909 21 C 5.775245 4.322626 3.753817 2.409995 9.955738 22 C 7.085200 5.389272 5.041801 1.300485 8.874975 23 C 9.194851 7.252053 7.177960 2.308288 7.765478 24 C 9.301641 7.561752 7.249532 1.377832 6.863202 25 C 10.628520 8.974030 8.576731 2.459902 5.388182 26 C 11.807295 10.034400 9.741494 3.741775 4.831422 27 C 13.041689 11.336424 10.977179 4.880334 3.508952 28 C 13.213317 11.682054 11.179818 5.072790 2.595993 29 C 12.181775 10.796163 10.190996 4.226396 3.509187 30 C 10.853853 9.421782 8.849841 2.840465 4.832636 31 C 14.574690 13.090701 12.552501 6.477266 1.158028 32 H 2.151790 2.100867 3.128999 8.565548 16.170177 33 H 2.153080 3.226302 2.128832 7.332885 14.510411 34 H 5.896462 4.200683 4.475619 4.101090 11.198468 35 H 7.401484 6.849620 6.548122 5.499678 10.954518 36 H 6.015676 4.868482 4.027263 2.569329 9.722016 37 H 10.055049 8.029977 8.070349 3.351671 7.729802 38 H 11.848369 9.946903 9.788601 4.096681 5.634926 39 H 13.953704 12.176497 11.881684 5.845785 3.488605 40 H 12.501313 11.273314 10.568756 4.860530 3.489050 41 H 10.075315 8.794212 8.122456 2.466977 5.650739 42 H 3.932068 3.305307 2.070175 4.943780 12.130297 43 H 4.146409 2.796073 2.086379 5.124255 12.450899 11 12 13 14 15 11 C 0.000000 12 C 2.093110 0.000000 13 C 3.481630 2.537172 0.000000 14 C 4.058775 3.622782 1.516493 0.000000 15 C 4.630570 4.122824 2.682730 1.560869 0.000000 16 C 5.026369 5.057052 3.890754 2.586329 1.481527 17 C 5.718682 5.737905 4.980440 3.819957 2.454204 18 C 6.263768 5.853509 5.294621 4.365462 2.817900 19 C 5.707543 4.907453 4.481039 3.867374 2.423227 20 C 4.784469 3.852418 3.153295 2.665897 1.471813 21 C 5.472166 4.789639 2.596759 1.469797 1.577309 22 C 6.611102 6.175622 3.880900 2.616062 2.672362 23 C 8.507704 8.406396 6.082110 4.784122 4.870162 24 C 8.797949 8.377802 6.035147 4.829129 4.725265 25 C 10.197165 9.647620 7.313951 6.184421 5.967273 26 C 11.282817 10.870232 8.492744 7.329048 7.187155 27 C 12.575072 12.062354 9.698000 8.580855 8.365690 28 C 12.882574 12.164484 9.875043 8.846093 8.509644 29 C 11.954512 11.095002 8.890972 7.934235 7.518439 30 C 10.589174 9.790437 7.562179 6.563110 6.184374 31 C 14.281761 13.503367 11.237438 10.244244 9.871941 32 H 1.080351 3.137427 4.463883 4.874157 5.393157 33 H 3.152734 1.080368 2.872571 4.071548 4.444609 34 H 5.138402 5.499019 4.170912 2.766603 2.224279 35 H 7.326194 6.901076 6.326283 5.358690 3.800692 36 H 5.939903 4.879110 2.758526 2.181462 2.210443 37 H 9.280975 9.329822 7.024256 5.723289 5.842916 38 H 11.211202 10.985086 8.590542 7.381373 7.358425 39 H 13.428602 13.002964 10.613395 9.475134 9.305268 40 H 12.383927 11.375296 9.277800 8.418023 7.920875 41 H 9.912321 8.978285 6.850533 5.939040 5.477979 42 H 4.145119 2.665570 1.087024 2.177595 2.912121 43 H 3.901539 3.166588 1.093319 2.117250 3.552931 16 17 18 19 20 16 C 0.000000 17 C 1.346622 0.000000 18 C 2.416224 1.453013 0.000000 19 C 2.758857 2.369187 1.346068 0.000000 20 C 2.442398 2.733669 2.358403 1.332729 0.000000 21 C 2.636037 3.735298 4.063848 3.637970 2.650158 22 C 3.089985 4.140487 4.661890 4.591788 3.875357 23 C 4.717346 5.577992 6.322700 6.624814 6.135248 24 C 4.825447 5.573909 6.011414 6.189390 5.772126 25 C 6.082825 6.657281 6.907172 7.108562 6.839531 26 C 7.156566 7.717657 8.081483 8.393991 8.145097 27 C 8.363998 8.822070 9.053248 9.365772 9.208558 28 C 8.640892 9.001481 9.007111 9.227429 9.154455 29 C 7.786917 8.122448 7.980482 8.084841 8.024338 30 C 6.474577 6.909447 6.863165 6.942279 6.783624 31 C 10.007197 10.296174 10.218687 10.443094 10.438404 32 H 5.545082 6.156557 6.827587 6.428392 5.618376 33 H 5.552983 6.154725 6.028012 4.911649 3.901887 34 H 1.082982 2.110073 3.400609 3.841586 3.432851 35 H 3.304132 2.190314 1.088587 2.162441 3.331269 36 H 3.478089 4.391256 4.382456 3.706064 2.726865 37 H 5.538089 6.341383 7.175625 7.584565 7.139645 38 H 7.208396 7.842554 8.389397 8.767572 8.456363 39 H 9.227088 9.685607 9.988923 10.360291 10.204294 40 H 8.283306 8.531487 8.208622 8.229077 8.244083 41 H 5.924967 6.335726 6.138749 6.080383 5.921547 42 H 4.315935 5.255364 5.274601 4.259697 2.958321 43 H 4.670109 5.864220 6.283145 5.524014 4.197035 21 22 23 24 25 21 C 0.000000 22 C 1.477776 0.000000 23 C 3.889561 2.424113 0.000000 24 C 3.613654 2.216810 1.368191 0.000000 25 C 4.865796 3.587723 2.539490 1.475151 0.000000 26 C 6.099182 4.722211 3.020821 2.507016 1.401375 27 C 7.284505 5.974438 4.404329 3.778280 2.422039 28 C 7.450952 6.306144 5.206733 4.267229 2.792190 29 C 6.489973 5.518752 4.954299 3.765033 2.422199 30 C 5.128204 4.132541 3.773367 2.485905 1.400757 31 C 8.831899 7.726826 6.620478 5.705181 4.230154 32 H 6.297674 7.325879 9.052632 9.464064 10.892966 33 H 5.004555 6.456420 8.791290 8.600484 9.774434 34 H 2.959073 3.056201 4.259360 4.669527 6.014661 35 H 4.882337 5.287948 6.703556 6.306264 7.017605 36 H 1.085493 2.132447 4.487518 3.913757 4.947890 37 H 4.931707 3.483050 1.080141 2.212787 2.944911 38 H 6.294641 4.841100 2.720279 2.734636 2.162638 39 H 8.229169 6.868905 5.065841 4.653989 3.406237 40 H 6.952191 6.156733 5.897612 4.635062 3.406591 41 H 4.472464 3.735071 4.041287 2.677234 2.147367 42 H 2.751362 4.143197 6.476846 6.199960 7.346044 43 H 3.087604 4.116837 6.092981 6.138863 7.416766 26 27 28 29 30 26 C 0.000000 27 C 1.385667 0.000000 28 C 2.407532 1.400223 0.000000 29 C 2.790676 2.428238 1.399049 0.000000 30 C 2.416141 2.790957 2.407690 1.386837 0.000000 31 C 3.721585 2.455516 1.437965 2.455437 3.722526 32 H 11.916878 13.236527 13.616654 12.742111 11.366755 33 H 11.054275 12.176964 12.160538 11.018380 9.769328 34 H 6.942009 8.220606 8.670034 7.959736 6.630918 35 H 8.138798 8.994693 8.869345 7.862626 6.872066 36 H 6.267739 7.332787 7.315669 6.230155 4.939146 37 H 2.910090 4.244394 5.281766 5.312040 4.314218 38 H 1.084511 2.133120 3.385722 3.875102 3.404147 39 H 2.148937 1.084058 2.156902 3.408981 3.874991 40 H 3.874877 3.409143 2.155695 1.084225 2.150276 41 H 3.394597 3.874301 3.393512 2.147323 1.083404 42 H 8.606447 9.722211 9.746362 8.661627 7.393193 43 H 8.509311 9.726349 9.978966 9.074347 7.758942 31 32 33 34 35 31 C 0.000000 32 H 15.029303 0.000000 33 H 13.451011 4.168926 0.000000 34 H 10.066332 5.527725 6.129849 0.000000 35 H 9.994856 7.857057 7.018945 4.186024 0.000000 36 H 8.635036 6.863171 4.858286 3.970035 5.131036 37 H 6.623859 9.747462 9.768907 4.952329 7.498183 38 H 4.586539 11.772003 11.266205 6.833259 8.509075 39 H 2.674192 14.050604 13.155939 9.002898 9.912541 40 H 2.674134 13.216032 11.201679 8.576803 8.026196 41 H 4.599896 10.737796 8.887114 6.233197 6.187414 42 H 11.055082 5.194319 2.568264 4.799942 6.248437 43 H 11.341374 4.809252 3.515169 4.755702 7.299997 36 37 38 39 40 36 H 0.000000 37 H 5.560499 0.000000 38 H 6.617366 2.246571 0.000000 39 H 8.331959 4.695618 2.459802 0.000000 40 H 6.552336 6.334382 4.959274 4.302028 0.000000 41 H 4.136320 4.788858 4.296494 4.958348 2.482402 42 H 2.485653 7.483223 8.834982 10.689370 8.929295 43 H 3.241994 6.970381 8.537159 10.594194 9.515139 41 42 43 41 H 0.000000 42 H 6.577525 0.000000 43 H 7.133713 1.780139 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276106 0.0637617 0.0618723 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2463820164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.001081 -0.000747 0.000512 Rot= 1.000000 0.000015 -0.000006 -0.000042 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 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2674 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2029 756. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364782 A.U. after 6 cycles NFock= 6 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 -0.000001284 -0.000003994 -0.000002787 2 9 -0.000009165 -0.000005467 -0.000000771 3 9 -0.000012159 -0.000003092 0.000006041 4 8 0.000005168 -0.000003204 -0.000003660 5 1 -0.000002640 0.000001368 -0.000001702 6 7 0.000002313 0.000005602 -0.000019351 7 7 0.000009087 0.000000070 0.000009820 8 7 -0.000015282 -0.000007507 -0.000017727 9 7 -0.000008373 -0.000002081 -0.000000095 10 7 0.000000575 -0.000003796 -0.000003934 11 6 -0.000002469 0.000016757 0.000013300 12 6 0.000004531 -0.000012723 0.000017716 13 6 -0.000012388 -0.000001230 0.000004849 14 6 0.000008627 0.000012221 -0.000011283 15 6 -0.000005486 -0.000008786 0.000015406 16 6 -0.000010607 0.000002867 -0.000002281 17 6 0.000019419 0.000008345 0.000001694 18 6 -0.000002164 0.000006364 -0.000002188 19 6 -0.000007015 -0.000016307 0.000002041 20 6 0.000023424 0.000025248 -0.000009122 21 6 -0.000001966 0.000000102 0.000005863 22 6 -0.000003913 -0.000004245 0.000001817 23 6 0.000006920 0.000006849 0.000000826 24 6 -0.000000023 0.000001413 -0.000001464 25 6 0.000002572 0.000006331 0.000001034 26 6 0.000002425 0.000002276 -0.000008148 27 6 0.000000871 0.000007067 0.000004951 28 6 0.000000871 -0.000008038 -0.000008559 29 6 -0.000004461 -0.000002690 0.000011458 30 6 0.000000369 -0.000020272 -0.000006868 31 6 -0.000001283 -0.000002014 0.000014401 32 1 0.000000685 0.000004731 -0.000003124 33 1 -0.000000089 0.000003996 -0.000002537 34 1 -0.000000036 -0.000000102 -0.000001517 35 1 0.000005519 0.000003909 0.000005092 36 1 0.000003379 0.000001428 -0.000001813 37 1 0.000000441 -0.000003511 -0.000003910 38 1 -0.000001798 -0.000002895 -0.000001490 39 1 -0.000000138 -0.000002641 -0.000000478 40 1 0.000000277 -0.000003796 0.000001334 41 1 0.000001118 -0.000000354 -0.000001144 42 1 -0.000001388 0.000003125 -0.000000904 43 1 0.000005539 -0.000001325 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025248 RMS 0.000007546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015283 RMS 0.000003774 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= -1.57D-08 DEPred=-1.16D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.94D-03 DXMaxT set to 3.28D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00160 0.00405 0.00974 0.01174 Eigenvalues --- 0.01374 0.01445 0.01565 0.01739 0.01787 Eigenvalues --- 0.01800 0.01818 0.01869 0.02036 0.02080 Eigenvalues --- 0.02095 0.02127 0.02145 0.02149 0.02179 Eigenvalues --- 0.02182 0.02203 0.02206 0.02214 0.02346 Eigenvalues --- 0.02371 0.02386 0.02514 0.02521 0.02525 Eigenvalues --- 0.02646 0.02927 0.03366 0.04674 0.05419 Eigenvalues --- 0.05790 0.05931 0.06337 0.06710 0.06919 Eigenvalues --- 0.08419 0.08836 0.09275 0.11273 0.12615 Eigenvalues --- 0.12876 0.15620 0.15813 0.15967 0.15985 Eigenvalues --- 0.15995 0.16000 0.16006 0.16059 0.16306 Eigenvalues --- 0.16615 0.17716 0.18717 0.20416 0.21096 Eigenvalues --- 0.21997 0.22369 0.22840 0.23428 0.23683 Eigenvalues --- 0.23829 0.24147 0.24487 0.24678 0.24735 Eigenvalues --- 0.25008 0.25157 0.26053 0.27001 0.27307 Eigenvalues --- 0.29778 0.30397 0.30453 0.31776 0.32827 Eigenvalues --- 0.33455 0.33876 0.34352 0.34644 0.34948 Eigenvalues --- 0.34997 0.35183 0.35227 0.35306 0.35416 Eigenvalues --- 0.35435 0.35503 0.35596 0.35723 0.35896 Eigenvalues --- 0.35970 0.36253 0.36925 0.40269 0.41931 Eigenvalues --- 0.42489 0.43032 0.45226 0.45745 0.46475 Eigenvalues --- 0.47019 0.47756 0.48108 0.48649 0.50238 Eigenvalues --- 0.50763 0.51666 0.51993 0.53221 0.54583 Eigenvalues --- 0.55464 0.56907 0.58137 0.60959 0.63816 Eigenvalues --- 0.65476 0.68931 1.30770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.54543769D-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: 2.33112 -1.33112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00107345 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00003 -0.00000 0.00003 3.29520 R2 3.23914 0.00000 -0.00003 0.00000 -0.00002 3.23912 R3 2.53562 0.00001 -0.00002 0.00001 -0.00001 2.53561 R4 2.54991 -0.00001 0.00002 -0.00002 0.00000 2.54991 R5 1.84803 0.00000 -0.00004 0.00000 -0.00003 1.84800 R6 2.60630 0.00000 0.00002 0.00001 0.00003 2.60633 R7 2.56106 -0.00000 0.00003 -0.00001 0.00002 2.56108 R8 2.49863 0.00000 -0.00000 0.00001 0.00000 2.49863 R9 2.55188 -0.00002 0.00000 -0.00001 -0.00001 2.55187 R10 2.49603 0.00000 -0.00002 0.00001 -0.00001 2.49601 R11 2.53409 -0.00001 -0.00000 -0.00000 -0.00000 2.53408 R12 2.74938 0.00000 -0.00000 0.00000 0.00000 2.74938 R13 2.45756 -0.00000 -0.00000 0.00000 -0.00000 2.45756 R14 2.60373 -0.00001 0.00001 -0.00001 0.00001 2.60373 R15 2.18836 -0.00000 0.00001 -0.00000 0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04156 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86576 -0.00001 0.00003 -0.00002 0.00001 2.86576 R19 2.05418 0.00000 -0.00001 0.00000 -0.00000 2.05418 R20 2.06607 0.00000 -0.00001 0.00000 -0.00001 2.06607 R21 2.94962 -0.00000 -0.00005 -0.00001 -0.00006 2.94955 R22 2.77751 0.00001 -0.00003 0.00002 -0.00001 2.77750 R23 2.79968 0.00000 -0.00003 0.00002 -0.00002 2.79966 R24 2.78132 0.00001 -0.00005 0.00003 -0.00002 2.78130 R25 2.98068 -0.00000 0.00010 -0.00003 0.00007 2.98075 R26 2.54475 -0.00001 0.00000 -0.00000 -0.00000 2.54474 R27 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R28 2.74580 0.00000 -0.00000 0.00001 0.00001 2.74580 R29 2.54370 -0.00001 0.00005 -0.00002 0.00002 2.54372 R30 2.05713 -0.00000 0.00000 -0.00000 0.00000 2.05713 R31 2.51849 -0.00001 0.00004 -0.00002 0.00002 2.51851 R32 2.79259 0.00000 -0.00001 0.00000 -0.00001 2.79258 R33 2.05128 0.00000 -0.00001 0.00000 -0.00000 2.05128 R34 2.58551 -0.00000 0.00001 -0.00000 0.00000 2.58551 R35 2.04117 0.00000 -0.00001 -0.00000 -0.00001 2.04116 R36 2.78763 -0.00000 0.00001 0.00000 0.00001 2.78764 R37 2.64822 -0.00000 0.00001 -0.00000 0.00001 2.64822 R38 2.64705 -0.00001 0.00001 -0.00001 -0.00000 2.64705 R39 2.61853 0.00001 0.00000 0.00000 0.00001 2.61854 R40 2.04943 0.00000 -0.00001 0.00000 -0.00001 2.04942 R41 2.64604 -0.00001 -0.00000 -0.00000 -0.00000 2.64603 R42 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R43 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R44 2.71736 0.00001 -0.00001 0.00001 -0.00000 2.71736 R45 2.62074 0.00001 -0.00000 0.00001 0.00001 2.62075 R46 2.04889 -0.00000 -0.00001 0.00000 -0.00000 2.04888 R47 2.04734 0.00000 -0.00001 0.00000 -0.00000 2.04733 A1 1.55368 -0.00001 -0.00001 -0.00001 -0.00002 1.55366 A2 1.87030 0.00000 0.00001 0.00001 0.00002 1.87032 A3 1.79481 -0.00001 -0.00003 -0.00002 -0.00005 1.79476 A4 1.79499 -0.00001 -0.00001 -0.00001 -0.00002 1.79497 A5 1.91216 0.00001 0.00000 -0.00000 0.00000 1.91216 A6 2.09735 0.00000 -0.00004 0.00002 -0.00002 2.09733 A7 2.27365 -0.00001 0.00004 -0.00002 0.00002 2.27367 A8 1.94938 0.00000 0.00001 -0.00000 0.00000 1.94939 A9 1.99859 0.00001 0.00003 0.00001 0.00004 1.99862 A10 2.15962 -0.00001 -0.00001 -0.00001 -0.00003 2.15960 A11 2.12497 -0.00000 -0.00001 0.00000 -0.00001 2.12496 A12 1.92421 0.00000 0.00002 0.00001 0.00003 1.92423 A13 2.21698 -0.00001 0.00002 -0.00002 0.00001 2.21699 A14 2.14199 0.00000 -0.00004 0.00001 -0.00003 2.14196 A15 1.92413 0.00000 -0.00000 -0.00001 -0.00001 1.92413 A16 1.88822 -0.00000 0.00002 -0.00001 0.00001 1.88823 A17 1.90411 -0.00000 -0.00001 0.00000 -0.00001 1.90410 A18 1.96312 -0.00000 0.00000 -0.00000 -0.00000 1.96312 A19 1.87323 0.00000 -0.00001 0.00001 -0.00000 1.87323 A20 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A21 1.97955 -0.00000 -0.00000 -0.00001 -0.00001 1.97953 A22 2.00571 0.00000 -0.00000 0.00001 0.00001 2.00572 A23 2.00191 0.00000 -0.00004 0.00001 -0.00003 2.00189 A24 2.11746 0.00000 -0.00004 0.00001 -0.00002 2.11744 A25 2.10848 0.00000 0.00005 -0.00001 0.00003 2.10852 A26 2.03191 0.00000 0.00005 0.00001 0.00007 2.03198 A27 2.14729 -0.00001 0.00006 -0.00003 0.00002 2.14731 A28 1.94748 0.00000 0.00002 -0.00001 0.00001 1.94749 A29 2.07695 0.00000 -0.00002 -0.00000 -0.00002 2.07693 A30 2.10630 -0.00000 -0.00011 0.00003 -0.00008 2.10622 A31 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A32 2.08549 0.00000 -0.00002 -0.00000 -0.00002 2.08547 A33 2.09748 0.00000 0.00002 0.00000 0.00002 2.09750 A34 2.10970 -0.00001 0.00001 -0.00001 0.00000 2.10970 A35 2.07426 0.00000 0.00001 0.00000 0.00001 2.07427 A36 2.08171 0.00000 -0.00002 0.00000 -0.00002 2.08169 A37 2.01752 -0.00000 0.00009 -0.00005 0.00005 2.01756 A38 2.06524 0.00001 -0.00006 0.00004 -0.00003 2.06522 A39 2.18095 -0.00000 -0.00002 -0.00000 -0.00002 2.18093 A40 2.15338 0.00001 -0.00015 0.00007 -0.00008 2.15330 A41 2.06060 0.00000 -0.00005 0.00001 -0.00003 2.06057 A42 2.12903 0.00001 -0.00004 0.00003 -0.00001 2.12903 A43 2.08503 -0.00001 0.00010 -0.00006 0.00005 2.08508 A44 2.18391 0.00000 0.00001 0.00001 0.00001 2.18393 A45 2.03205 -0.00000 0.00003 -0.00001 0.00001 2.03206 A46 2.12915 -0.00000 -0.00003 -0.00000 -0.00004 2.12911 A47 1.93503 -0.00000 -0.00003 0.00000 -0.00002 1.93501 A48 1.94919 0.00000 0.00002 0.00001 0.00003 1.94922 A49 1.99291 0.00000 -0.00000 0.00001 0.00000 1.99291 A50 2.19246 0.00000 -0.00001 0.00000 -0.00001 2.19245 A51 2.09775 -0.00001 0.00002 -0.00001 0.00000 2.09776 A52 1.93200 0.00000 0.00002 0.00001 0.00003 1.93203 A53 2.10070 -0.00001 -0.00002 -0.00002 -0.00003 2.10067 A54 2.25048 0.00000 -0.00000 0.00001 0.00001 2.25048 A55 1.99675 -0.00000 -0.00002 -0.00000 -0.00002 1.99673 A56 2.07859 -0.00000 -0.00000 -0.00000 -0.00001 2.07859 A57 2.20782 0.00001 0.00002 0.00001 0.00003 2.20785 A58 2.11631 0.00000 0.00001 0.00000 0.00001 2.11632 A59 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A60 2.07939 -0.00000 -0.00001 -0.00000 -0.00002 2.07938 A61 2.10648 0.00000 0.00000 0.00000 0.00001 2.10649 A62 2.10094 -0.00000 0.00003 -0.00000 0.00003 2.10096 A63 2.07574 -0.00000 -0.00003 -0.00000 -0.00003 2.07571 A64 2.08705 0.00000 -0.00000 0.00000 -0.00000 2.08705 A65 2.10230 -0.00000 -0.00001 -0.00000 -0.00001 2.10230 A66 2.09382 -0.00000 0.00001 -0.00000 0.00001 2.09383 A67 2.10012 -0.00000 0.00001 -0.00001 0.00000 2.10012 A68 2.09088 0.00000 -0.00001 0.00001 -0.00001 2.09087 A69 2.09219 0.00000 0.00000 -0.00000 0.00000 2.09219 A70 2.08729 0.00000 -0.00001 0.00000 -0.00001 2.08728 A71 2.09335 -0.00000 0.00001 -0.00000 0.00001 2.09336 A72 2.10255 -0.00000 0.00000 -0.00000 0.00000 2.10255 A73 2.10602 0.00000 0.00001 0.00000 0.00002 2.10604 A74 2.07838 -0.00000 -0.00000 0.00000 -0.00000 2.07838 A75 2.09878 -0.00000 -0.00001 -0.00000 -0.00001 2.09877 A76 3.14165 0.00000 0.00003 0.00001 0.00005 3.14169 A77 3.14160 -0.00000 0.00023 -0.00026 -0.00003 3.14157 D1 0.00870 -0.00000 -0.00001 -0.00003 -0.00004 0.00865 D2 3.13761 -0.00000 0.00001 -0.00001 -0.00001 3.13760 D3 -0.00973 0.00000 0.00005 0.00003 0.00008 -0.00965 D4 3.12849 0.00000 0.00020 0.00001 0.00021 3.12870 D5 -0.89764 -0.00000 0.00007 -0.00001 0.00006 -0.89758 D6 1.64495 -0.00000 -0.00001 0.00002 0.00001 1.64496 D7 2.86447 -0.00000 0.00005 0.00001 0.00006 2.86452 D8 -0.00672 -0.00000 0.00011 -0.00020 -0.00008 -0.00681 D9 3.13455 0.00000 -0.00003 0.00003 -0.00001 3.13455 D10 0.00556 -0.00000 -0.00005 0.00009 0.00004 0.00561 D11 -3.13136 0.00000 -0.00005 0.00007 0.00002 -3.13134 D12 -0.00120 -0.00001 0.00009 -0.00015 -0.00005 -0.00125 D13 3.13382 -0.00000 0.00014 -0.00013 0.00002 3.13384 D14 0.00500 0.00000 -0.00013 0.00022 0.00009 0.00509 D15 -3.13628 0.00000 0.00002 -0.00001 0.00001 -3.13627 D16 -0.00293 0.00000 -0.00003 0.00003 0.00001 -0.00293 D17 3.13423 0.00000 -0.00002 0.00005 0.00003 3.13426 D18 -3.13708 0.00000 -0.00009 0.00001 -0.00007 -3.13715 D19 0.00008 -0.00000 -0.00008 0.00003 -0.00005 0.00003 D20 -0.82840 -0.00000 -0.00028 0.00008 -0.00019 -0.82859 D21 -2.98169 0.00000 -0.00029 0.00009 -0.00020 -2.98189 D22 1.22449 0.00000 -0.00030 0.00009 -0.00020 1.22429 D23 2.30508 0.00000 -0.00021 0.00011 -0.00011 2.30497 D24 0.15179 0.00000 -0.00023 0.00012 -0.00011 0.15168 D25 -1.92521 0.00000 -0.00024 0.00012 -0.00012 -1.92533 D26 -0.00505 0.00000 -0.00003 0.00002 -0.00001 -0.00505 D27 -3.13471 0.00000 -0.00004 0.00001 -0.00004 -3.13475 D28 -0.00278 0.00000 0.00007 0.00000 0.00007 -0.00271 D29 -3.13771 -0.00000 0.00001 -0.00001 0.00000 -3.13770 D30 1.20788 0.00000 0.00011 -0.00004 0.00006 1.20794 D31 -1.29201 -0.00000 0.00018 -0.00007 0.00011 -1.29190 D32 -2.59614 0.00000 0.00010 -0.00005 0.00004 -2.59610 D33 -2.96627 -0.00000 0.00013 -0.00006 0.00008 -2.96619 D34 0.81703 -0.00000 0.00020 -0.00009 0.00012 0.81715 D35 -0.48711 -0.00000 0.00012 -0.00007 0.00006 -0.48705 D36 -0.86399 0.00000 0.00013 -0.00005 0.00008 -0.86392 D37 2.91930 -0.00000 0.00020 -0.00008 0.00012 2.91942 D38 1.61517 0.00000 0.00012 -0.00006 0.00006 1.61523 D39 -0.04058 0.00000 0.00004 0.00001 0.00005 -0.04053 D40 -2.56057 0.00000 -0.00020 0.00006 -0.00014 -2.56071 D41 2.45045 -0.00000 -0.00003 0.00003 -0.00000 2.45045 D42 -0.06954 0.00000 -0.00028 0.00009 -0.00019 -0.06972 D43 0.07496 -0.00000 -0.00010 -0.00001 -0.00011 0.07485 D44 2.66957 -0.00000 0.00003 -0.00001 0.00002 2.66958 D45 -2.39636 -0.00000 -0.00010 0.00001 -0.00009 -2.39645 D46 0.19826 0.00000 0.00002 0.00001 0.00003 0.19829 D47 -2.86983 0.00000 -0.00016 -0.00001 -0.00017 -2.87000 D48 0.28650 0.00000 -0.00016 -0.00000 -0.00016 0.28634 D49 -0.28099 -0.00000 0.00007 -0.00007 0.00000 -0.28099 D50 2.87534 -0.00000 0.00007 -0.00006 0.00001 2.87535 D51 2.29953 -0.00000 -0.00014 -0.00003 -0.00018 2.29935 D52 -0.82732 -0.00000 -0.00015 -0.00003 -0.00017 -0.82750 D53 0.06186 -0.00000 0.00004 0.00008 0.00012 0.06198 D54 3.06637 -0.00000 0.00016 0.00001 0.00017 3.06655 D55 -2.48434 0.00000 -0.00020 0.00012 -0.00008 -2.48442 D56 0.52018 -0.00000 -0.00008 0.00005 -0.00002 0.52015 D57 1.22904 0.00000 -0.00002 0.00010 0.00008 1.22912 D58 -2.04963 -0.00000 0.00011 0.00003 0.00014 -2.04949 D59 -0.20663 -0.00000 0.00007 0.00002 0.00009 -0.20655 D60 -2.55888 0.00000 0.00011 0.00001 0.00012 -2.55877 D61 2.32195 -0.00000 -0.00012 0.00004 -0.00008 2.32187 D62 -0.03030 0.00000 -0.00009 0.00004 -0.00005 -0.03035 D63 3.13381 0.00000 0.00001 0.00003 0.00004 3.13385 D64 -0.21011 0.00000 -0.00000 0.00001 0.00001 -0.21010 D65 -0.02263 0.00000 0.00001 0.00003 0.00003 -0.02259 D66 2.91664 -0.00000 -0.00000 0.00001 0.00000 2.91665 D67 -2.83366 -0.00000 -0.00001 0.00001 0.00000 -2.83366 D68 0.50809 0.00000 -0.00007 0.00008 0.00001 0.50809 D69 0.50612 0.00000 0.00000 0.00003 0.00003 0.50616 D70 -2.43531 0.00000 -0.00006 0.00010 0.00004 -2.43528 D71 -0.27028 -0.00000 -0.00004 -0.00004 -0.00007 -0.27035 D72 2.65611 -0.00000 0.00003 -0.00010 -0.00008 2.65604 D73 2.74674 -0.00000 0.00020 -0.00008 0.00012 2.74686 D74 -0.25221 0.00000 0.00007 -0.00001 0.00007 -0.25214 D75 -0.11846 0.00000 0.00018 0.00007 0.00025 -0.11821 D76 3.00975 0.00000 0.00019 0.00009 0.00028 3.01003 D77 1.20147 0.00000 0.00011 0.00007 0.00018 1.20165 D78 -1.95351 0.00000 0.00013 0.00009 0.00022 -1.95329 D79 -2.73505 0.00000 0.00006 0.00007 0.00013 -2.73492 D80 0.39316 0.00000 0.00007 0.00009 0.00017 0.39333 D81 0.00928 -0.00000 -0.00007 -0.00003 -0.00010 0.00918 D82 -3.13957 -0.00000 -0.00001 -0.00002 -0.00003 -3.13959 D83 -3.12858 -0.00000 -0.00024 -0.00000 -0.00024 -3.12882 D84 0.00576 -0.00000 -0.00018 0.00001 -0.00017 0.00559 D85 -3.02898 -0.00000 -0.00182 -0.00005 -0.00188 -3.03086 D86 0.11363 -0.00000 -0.00179 -0.00006 -0.00186 0.11178 D87 0.12017 -0.00000 -0.00189 -0.00006 -0.00195 0.11822 D88 -3.02040 -0.00000 -0.00186 -0.00007 -0.00193 -3.02233 D89 -3.13394 -0.00000 -0.00006 -0.00001 -0.00008 -3.13402 D90 0.01557 -0.00000 -0.00020 -0.00002 -0.00022 0.01536 D91 0.00663 -0.00000 -0.00009 -0.00000 -0.00010 0.00654 D92 -3.12704 -0.00000 -0.00023 -0.00001 -0.00024 -3.12728 D93 3.13538 0.00000 0.00005 0.00001 0.00006 3.13544 D94 -0.00490 0.00000 0.00004 0.00001 0.00005 -0.00485 D95 -0.00521 0.00000 0.00008 0.00000 0.00008 -0.00513 D96 3.13769 0.00000 0.00007 0.00000 0.00007 3.13776 D97 -0.00341 0.00000 0.00005 -0.00000 0.00005 -0.00335 D98 -3.14113 0.00000 -0.00002 0.00000 -0.00002 -3.14115 D99 3.13038 0.00000 0.00019 0.00000 0.00019 3.13057 D100 -0.00735 0.00000 0.00011 0.00001 0.00012 -0.00723 D101 -0.00131 0.00000 0.00001 0.00001 0.00001 -0.00130 D102 -3.14077 0.00000 -0.00004 0.00001 -0.00002 -3.14079 D103 3.13644 0.00000 0.00008 0.00000 0.00009 3.13652 D104 -0.00302 0.00000 0.00004 0.00001 0.00005 -0.00297 D105 0.00271 -0.00000 -0.00002 -0.00001 -0.00003 0.00268 D106 -3.14018 -0.00000 -0.00002 -0.00000 -0.00002 -3.14020 D107 -3.14102 -0.00000 0.00002 -0.00002 0.00000 -3.14101 D108 -0.00072 -0.00000 0.00002 -0.00001 0.00001 -0.00071 D109 0.00059 -0.00000 -0.00002 0.00000 -0.00002 0.00058 D110 3.14086 0.00000 -0.00001 0.00001 -0.00001 3.14085 D111 -3.13970 -0.00000 -0.00002 -0.00000 -0.00002 -3.13972 D112 0.00057 -0.00000 -0.00001 -0.00000 -0.00001 0.00056 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006231 0.000006 NO RMS Displacement 0.001073 0.000004 NO Predicted change in Energy=-1.272723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629765 5.306834 7.291094 2 9 0 -1.109419 7.933120 3.832283 3 9 0 3.895448 9.618851 3.886348 4 8 0 3.108558 5.624704 4.902932 5 1 0 3.252171 5.387344 3.965190 6 7 0 5.262411 7.452461 0.953978 7 7 0 4.349828 6.050072 2.459712 8 7 0 4.952406 7.084105 3.085199 9 7 0 2.051964 7.542782 8.479490 10 7 0 -0.383054 9.407522 15.452152 11 6 0 4.559070 6.316882 1.183142 12 6 0 5.487956 7.909454 2.174039 13 6 0 4.937983 7.168817 4.537570 14 6 0 3.536478 6.925983 5.063476 15 6 0 2.419430 8.007367 4.925554 16 6 0 1.063015 7.515018 4.589954 17 6 0 0.119920 8.368516 4.147801 18 6 0 0.351970 9.799185 4.250732 19 6 0 1.640749 10.184447 4.200186 20 6 0 2.663593 9.346055 4.364755 21 6 0 3.071499 7.577772 6.296056 22 6 0 2.289100 6.919516 7.362995 23 6 0 0.994701 5.527939 8.867749 24 6 0 1.318110 6.766813 9.349984 25 6 0 0.951966 7.318312 10.668267 26 6 0 0.322250 6.526738 11.638178 27 6 0 -0.024617 7.059255 12.869516 28 6 0 0.261403 8.401483 13.147429 29 6 0 0.894701 9.201671 12.190367 30 6 0 1.235789 8.658464 10.960769 31 6 0 -0.095587 8.958685 14.424076 32 1 0 4.191324 5.670457 0.399528 33 1 0 6.016948 8.812202 2.443121 34 1 0 0.830802 6.464752 4.715937 35 1 0 -0.478560 10.437149 4.547788 36 1 0 3.700092 8.370045 6.690347 37 1 0 0.423924 4.742758 9.341460 38 1 0 0.105122 5.483228 11.437938 39 1 0 -0.511263 6.443265 13.617119 40 1 0 1.114361 10.239869 12.412701 41 1 0 1.725878 9.268607 10.211571 42 1 0 5.326650 8.142582 4.824519 43 1 0 5.580166 6.384921 4.947994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134577 0.000000 3 F 5.942988 5.281412 0.000000 4 O 2.826869 4.926094 4.195932 0.000000 5 H 3.701395 5.051940 4.280849 0.977919 0.000000 6 N 7.613072 7.008272 3.893664 4.855308 4.168113 7 N 5.594050 5.935756 3.870134 2.773267 1.977504 8 N 5.646963 6.166415 2.860757 2.972167 2.558160 9 N 2.567100 5.634114 5.367071 4.193707 5.144445 10 N 9.352537 11.735537 12.333616 11.738275 12.701456 11 C 6.848949 6.462348 4.318647 4.052152 3.211202 12 C 6.916901 6.802623 2.896570 4.281176 3.816804 13 C 4.689689 6.136176 2.741101 2.421687 2.518576 14 C 3.349549 4.910654 2.960748 1.379208 1.911667 15 C 3.675898 3.695068 2.419806 2.480422 2.912092 16 C 3.534606 2.338449 3.597757 2.802764 3.116044 17 C 4.640455 1.341788 3.985763 4.126825 4.328016 18 C 5.572950 2.406856 3.566726 5.044842 5.287441 19 C 5.774508 3.573129 2.345648 4.841443 5.065974 20 C 5.093876 4.063930 1.349355 3.786302 4.022123 21 C 2.868075 4.865853 3.263678 2.399300 3.203678 22 C 1.743742 5.004323 4.685492 2.898269 3.849693 23 C 1.714070 5.963903 7.068540 4.494166 5.399169 24 C 2.543166 6.139885 6.680428 4.928122 5.885536 25 C 3.988828 7.166448 7.742803 6.384221 7.345122 26 C 4.700522 8.059751 9.078535 7.344435 8.292009 27 C 6.076739 9.143961 10.129944 8.679930 9.634296 28 C 6.763574 9.427114 10.022769 9.153608 10.116484 29 C 6.301821 8.688112 8.839415 8.414426 9.368046 30 C 4.985495 7.539326 7.618633 7.029107 7.981488 31 C 8.197090 10.689514 11.287510 10.584618 11.547738 32 H 7.361215 6.708303 5.275914 4.631968 3.698122 33 H 7.418748 7.313526 2.689674 4.966845 4.657289 34 H 2.934373 2.588707 4.475334 2.434917 2.754534 35 H 6.187963 2.679569 4.498785 6.012751 6.305418 36 H 3.745719 5.611669 3.075726 3.328912 4.064925 37 H 2.444634 6.548327 8.098519 5.261713 6.108908 38 H 4.421761 8.082269 9.407256 7.193535 8.108951 39 H 6.774516 9.915668 11.144118 9.471547 10.413364 40 H 7.129609 9.159141 8.989928 9.037322 9.973849 41 H 4.922812 7.107584 6.696130 6.585703 7.510729 42 H 5.271852 6.515473 2.260061 3.356454 3.554328 43 H 4.717845 6.956456 3.797851 2.586273 2.716731 6 7 8 9 10 6 N 0.000000 7 N 2.250941 0.000000 8 N 2.184923 1.350392 0.000000 9 N 8.182204 6.614083 6.141769 0.000000 10 N 15.680899 14.229411 13.667733 7.617387 0.000000 11 C 1.355265 1.320834 2.088341 7.811857 15.413673 12 C 1.322219 2.198692 1.340980 7.190215 14.595247 13 C 3.609410 2.432079 1.454911 4.899764 12.347199 14 C 4.488207 2.865021 2.437916 3.775364 11.377405 15 C 4.915677 3.692942 3.264244 3.602961 10.982878 16 C 5.555102 4.181763 4.192533 4.013388 11.120253 17 C 6.122489 5.110475 5.111922 4.814370 11.363137 18 C 6.363028 5.765975 5.467552 5.085639 11.232341 19 C 5.578355 5.240364 4.671443 5.045783 11.458889 20 C 4.687532 4.163663 3.462997 4.533974 11.498530 21 C 5.775257 4.322676 3.753814 2.409992 9.955703 22 C 7.085203 5.389315 5.041808 1.300483 8.874967 23 C 9.194830 7.252064 7.177950 2.308278 7.765548 24 C 9.301641 7.561804 7.249573 1.377835 6.863218 25 C 10.628515 8.974089 8.576788 2.459904 5.388194 26 C 11.807383 10.034582 9.741789 3.741867 4.831435 27 C 13.041753 11.336588 10.977442 4.880401 3.508966 28 C 13.213288 11.682109 11.179869 5.072784 2.595994 29 C 12.181669 10.796116 10.190836 4.226319 3.509170 30 C 10.853755 9.421726 8.849658 2.840358 4.832625 31 C 14.574648 13.090750 12.552546 6.477257 1.158030 32 H 2.151785 2.100855 3.128974 8.565527 16.170098 33 H 2.153084 3.226287 2.128810 7.332822 14.510318 34 H 5.896360 4.200721 4.475548 4.100941 11.198198 35 H 7.401526 6.849806 6.548088 5.499017 10.953283 36 H 6.015706 4.868542 4.027284 2.569382 9.722020 37 H 10.055014 8.029960 8.070307 3.351663 7.729928 38 H 11.848583 9.947230 9.789138 4.096874 5.634919 39 H 13.953814 12.176721 11.882074 5.845879 3.488639 40 H 12.501131 11.273181 10.568430 4.860403 3.489028 41 H 10.075142 8.794055 8.122051 2.466761 5.650715 42 H 3.932109 3.305312 2.070185 4.943900 12.130432 43 H 4.146417 2.795962 2.086372 5.124482 12.451243 11 12 13 14 15 11 C 0.000000 12 C 2.093082 0.000000 13 C 3.481603 2.537182 0.000000 14 C 4.058780 3.622752 1.516496 0.000000 15 C 4.630492 4.122654 2.682687 1.560837 0.000000 16 C 5.026361 5.056909 3.890755 2.586350 1.481518 17 C 5.718781 5.737794 4.980454 3.819978 2.454195 18 C 6.263883 5.853382 5.294584 4.365425 2.817869 19 C 5.707645 4.907327 4.481027 3.867382 2.423258 20 C 4.784495 3.852283 3.153266 2.665876 1.471800 21 C 5.472166 4.789603 2.596782 1.469792 1.577347 22 C 6.611091 6.175591 3.880948 2.616062 2.672363 23 C 8.507664 8.406349 6.082138 4.784104 4.870146 24 C 8.797930 8.377793 6.035264 4.829144 4.725194 25 C 10.197140 9.647619 7.314104 6.184440 5.967160 26 C 11.282840 10.870435 8.493285 7.329213 7.186776 27 C 12.575080 12.062525 9.698491 8.580991 8.365334 28 C 12.882534 12.164466 9.875198 8.846102 8.509503 29 C 11.954439 11.094802 8.890777 7.934123 7.518554 30 C 10.589107 9.790228 7.561929 6.562981 6.184557 31 C 14.281712 13.503341 11.237591 10.244247 9.871789 32 H 1.080349 3.137396 4.463852 4.874175 5.393114 33 H 3.152710 1.080367 2.872560 4.071464 4.444364 34 H 5.138336 5.498863 4.170906 2.766623 2.224262 35 H 7.326334 6.900960 6.326218 5.358615 3.800644 36 H 5.939918 4.879102 2.758581 2.181465 2.210458 37 H 9.280919 9.329754 7.024233 5.723252 5.842940 38 H 11.211311 10.985504 8.591440 7.381701 7.357883 39 H 13.428628 13.003246 10.614090 9.475338 9.304766 40 H 12.383813 11.374944 9.277344 8.417814 7.921150 41 H 9.912225 8.977887 6.849892 5.938775 5.478477 42 H 4.145116 2.665598 1.087023 2.177597 2.912116 43 H 3.901459 3.166627 1.093316 2.117249 3.552899 16 17 18 19 20 16 C 0.000000 17 C 1.346620 0.000000 18 C 2.416211 1.453016 0.000000 19 C 2.758903 2.369234 1.346080 0.000000 20 C 2.442389 2.733665 2.358374 1.332739 0.000000 21 C 2.636045 3.735250 4.063726 3.637921 2.650120 22 C 3.089929 4.140339 4.661667 4.591676 3.875278 23 C 4.717275 5.577816 6.322459 6.624695 6.135158 24 C 4.825222 5.573492 6.010913 6.189082 5.771942 25 C 6.082509 6.656704 6.906481 7.108110 6.839274 26 C 7.155620 7.716141 8.079861 8.392914 8.144515 27 C 8.363122 8.820622 9.051656 9.364697 9.207979 28 C 8.640532 9.000801 9.006276 9.226848 9.154130 29 C 7.787131 8.122641 7.980563 8.084889 8.024339 30 C 6.474921 6.909831 6.863452 6.942485 6.783716 31 C 10.006822 10.295463 10.217812 10.442474 10.438058 32 H 5.545123 6.156737 6.827796 6.428572 5.618453 33 H 5.552750 6.154489 6.027733 4.911360 3.901624 34 H 1.082983 2.110083 3.400608 3.841633 3.432836 35 H 3.304101 2.190299 1.088587 2.162443 3.331233 36 H 3.478059 4.391147 4.382246 3.705921 2.726775 37 H 5.538111 6.341343 7.175524 7.584546 7.139612 38 H 7.206984 7.840358 8.387154 8.766109 8.455597 39 H 9.225872 9.683644 9.986820 10.358872 10.203535 40 H 8.283889 8.532259 8.209335 8.229553 8.244298 41 H 5.925963 6.337079 6.140093 6.081345 5.922040 42 H 4.315952 5.255381 5.274562 4.259680 2.958311 43 H 4.670114 5.864234 6.283105 5.524004 4.197009 21 22 23 24 25 21 C 0.000000 22 C 1.477771 0.000000 23 C 3.889538 2.424096 0.000000 24 C 3.613655 2.216814 1.368193 0.000000 25 C 4.865795 3.587727 2.539513 1.475155 0.000000 26 C 6.099288 4.722284 3.020773 2.507032 1.401378 27 C 7.284584 5.974495 4.404325 3.778299 2.422049 28 C 7.450937 6.306145 5.206789 4.267244 2.792201 29 C 6.489868 5.518704 4.954402 3.765048 2.422212 30 C 5.128087 4.132479 3.773466 2.485910 1.400757 31 C 8.831877 7.726823 6.620537 5.705195 4.230164 32 H 6.297690 7.325877 9.052595 9.464038 10.892927 33 H 5.004458 6.456336 8.791200 8.600433 9.774394 34 H 2.959107 3.056200 4.259345 4.669378 6.014439 35 H 4.882151 5.287633 6.703201 6.305590 7.016681 36 H 1.085491 2.132460 4.487515 3.913804 4.947948 37 H 4.931677 3.483028 1.080137 2.212790 2.944948 38 H 6.294875 4.841265 2.720151 2.734682 2.162654 39 H 8.229292 6.868982 5.065794 4.654002 3.406241 40 H 6.952013 6.156645 5.897736 4.635069 3.406599 41 H 4.472234 3.734948 4.041421 2.677234 2.147362 42 H 2.751388 4.143243 6.476871 6.200078 7.346201 43 H 3.087649 4.116933 6.093061 6.139094 7.417073 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407532 1.400221 0.000000 29 C 2.790677 2.428237 1.399048 0.000000 30 C 2.416132 2.790951 2.407686 1.386840 0.000000 31 C 3.721582 2.455509 1.437964 2.455437 3.722524 32 H 11.916804 13.236447 13.616599 12.742098 11.366758 33 H 11.054502 12.177153 12.160478 11.018071 9.769004 34 H 6.941173 8.219855 8.669787 7.960019 6.631313 35 H 8.136722 8.992629 8.868219 7.862649 6.872338 36 H 6.268065 7.333059 7.315702 6.229931 4.938875 37 H 2.909954 4.244352 5.281863 5.312231 4.314399 38 H 1.084506 2.133098 3.385705 3.875100 3.404148 39 H 2.148934 1.084056 2.156905 3.408982 3.874983 40 H 3.874876 3.409143 2.155696 1.084222 2.150277 41 H 3.394588 3.874292 3.393502 2.147316 1.083402 42 H 8.607028 9.722738 9.746517 8.661383 7.392892 43 H 8.510251 9.727221 9.979304 9.074118 7.758613 31 32 33 34 35 31 C 0.000000 32 H 15.029238 0.000000 33 H 13.450941 4.168902 0.000000 34 H 10.066074 5.527695 6.129628 0.000000 35 H 9.993676 7.857305 7.018669 4.186005 0.000000 36 H 8.635059 6.863198 4.858215 3.970045 5.130752 37 H 6.623964 9.747414 9.768796 4.952401 7.497990 38 H 4.586513 11.771941 11.266699 6.831932 8.506244 39 H 2.674192 14.050490 13.156277 9.001813 9.909840 40 H 2.674142 13.216033 11.201165 8.577416 8.027027 41 H 4.599889 10.737844 8.886530 6.234160 6.188980 42 H 11.055233 5.194315 2.568260 4.799954 6.248367 43 H 11.341718 4.809146 3.515233 4.755701 7.299923 36 37 38 39 40 36 H 0.000000 37 H 5.560475 0.000000 38 H 6.617941 2.246141 0.000000 39 H 8.332356 4.695482 2.459762 0.000000 40 H 6.551914 6.334622 4.959270 4.302031 0.000000 41 H 4.135693 4.789101 4.296501 4.958338 2.482392 42 H 2.485708 7.483200 8.835940 10.690122 8.928745 43 H 3.242096 6.970372 8.538650 10.595407 9.514509 41 42 43 41 H 0.000000 42 H 6.576764 0.000000 43 H 7.132772 1.780137 0.000000 Symmetry turned off 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 0.0637627 0.0618746 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2588909599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.001562 -0.001098 0.000745 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2848 1711. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2059 702. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364784 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 0.000006169 0.000002200 -0.000001540 2 9 -0.000010314 -0.000004689 -0.000002418 3 9 -0.000011718 0.000000429 0.000004233 4 8 0.000003991 0.000006474 0.000007495 5 1 -0.000001325 -0.000000727 -0.000014918 6 7 -0.000015376 -0.000001863 -0.000000708 7 7 0.000000984 0.000007210 0.000005987 8 7 -0.000009491 -0.000009241 -0.000011179 9 7 -0.000007426 -0.000005648 -0.000001229 10 7 0.000002123 -0.000007885 -0.000007733 11 6 0.000007584 0.000007264 -0.000005529 12 6 0.000014309 -0.000004201 0.000020463 13 6 -0.000011965 0.000000563 0.000006225 14 6 0.000010853 -0.000001332 -0.000014513 15 6 -0.000011304 -0.000001504 0.000026069 16 6 -0.000007121 -0.000004290 -0.000003443 17 6 0.000022855 0.000013337 0.000004374 18 6 0.000000077 0.000006205 -0.000002970 19 6 -0.000011492 -0.000027611 0.000007647 20 6 0.000024410 0.000031629 -0.000016374 21 6 -0.000004268 0.000003407 -0.000000683 22 6 -0.000006136 -0.000006822 -0.000000150 23 6 0.000000839 0.000007865 0.000005304 24 6 0.000001667 0.000000511 -0.000002990 25 6 0.000002477 0.000003729 0.000002012 26 6 0.000001229 0.000005813 -0.000002897 27 6 0.000003765 0.000004068 -0.000003788 28 6 0.000000666 -0.000006638 -0.000004545 29 6 -0.000004950 -0.000008869 0.000008467 30 6 0.000000317 -0.000016286 -0.000005613 31 6 -0.000003183 0.000004812 0.000017804 32 1 -0.000000279 0.000003248 -0.000004314 33 1 0.000000883 0.000005488 -0.000003990 34 1 -0.000001519 0.000000068 -0.000000298 35 1 0.000004755 0.000005396 0.000002935 36 1 0.000004048 0.000001592 -0.000000431 37 1 -0.000000783 -0.000004477 -0.000003596 38 1 -0.000001865 -0.000004730 -0.000002928 39 1 -0.000000790 -0.000002739 0.000001120 40 1 0.000000293 -0.000002125 0.000002111 41 1 0.000001270 -0.000000631 -0.000001657 42 1 -0.000001292 0.000002939 -0.000001476 43 1 0.000007034 -0.000001938 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031629 RMS 0.000008268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017899 RMS 0.000004162 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.76D-08 DEPred=-1.27D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.97D-03 DXMaxT set to 3.28D-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 --- 0.00042 0.00164 0.00354 0.00961 0.01199 Eigenvalues --- 0.01339 0.01446 0.01560 0.01738 0.01788 Eigenvalues --- 0.01799 0.01841 0.01865 0.02033 0.02079 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02212 0.02280 0.02349 Eigenvalues --- 0.02384 0.02419 0.02503 0.02518 0.02549 Eigenvalues --- 0.02653 0.02952 0.03499 0.04665 0.05547 Eigenvalues --- 0.05809 0.06013 0.06397 0.06871 0.06924 Eigenvalues --- 0.08391 0.08896 0.09244 0.11164 0.12669 Eigenvalues --- 0.12865 0.15425 0.15816 0.15978 0.15992 Eigenvalues --- 0.16000 0.16003 0.16007 0.16060 0.16305 Eigenvalues --- 0.16535 0.17697 0.18392 0.20356 0.21190 Eigenvalues --- 0.22008 0.22422 0.22808 0.23438 0.23627 Eigenvalues --- 0.23766 0.24190 0.24406 0.24644 0.24825 Eigenvalues --- 0.24999 0.25160 0.26040 0.26550 0.27462 Eigenvalues --- 0.29597 0.30346 0.30583 0.31107 0.33046 Eigenvalues --- 0.33402 0.34251 0.34394 0.34719 0.34961 Eigenvalues --- 0.35047 0.35211 0.35246 0.35301 0.35409 Eigenvalues --- 0.35438 0.35560 0.35623 0.35771 0.35891 Eigenvalues --- 0.35966 0.36119 0.38524 0.40080 0.41920 Eigenvalues --- 0.42500 0.44051 0.45747 0.46269 0.46527 Eigenvalues --- 0.47536 0.48072 0.48160 0.48621 0.50297 Eigenvalues --- 0.51308 0.51666 0.52073 0.52860 0.54795 Eigenvalues --- 0.55572 0.56707 0.58256 0.60380 0.62921 Eigenvalues --- 0.64290 0.80756 1.31846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.02107469D-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: 2.45414 -1.45414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160656 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000179 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 3.29520 -0.00001 0.00004 -0.00001 0.00002 3.29522 R2 3.23912 0.00000 -0.00003 0.00001 -0.00002 3.23910 R3 2.53561 0.00001 -0.00001 0.00001 0.00000 2.53561 R4 2.54991 -0.00001 0.00000 -0.00001 -0.00001 2.54990 R5 1.84800 0.00001 -0.00005 0.00002 -0.00003 1.84797 R6 2.60633 -0.00000 0.00004 -0.00001 0.00003 2.60635 R7 2.56108 -0.00001 0.00004 -0.00001 0.00002 2.56110 R8 2.49863 0.00000 0.00001 0.00000 0.00001 2.49864 R9 2.55187 -0.00000 -0.00001 -0.00000 -0.00001 2.55186 R10 2.49601 0.00000 -0.00002 0.00001 -0.00001 2.49600 R11 2.53408 -0.00001 -0.00001 -0.00000 -0.00001 2.53408 R12 2.74938 -0.00000 0.00000 0.00001 0.00001 2.74939 R13 2.45756 -0.00000 -0.00001 -0.00000 -0.00001 2.45755 R14 2.60373 -0.00001 0.00001 -0.00000 0.00000 2.60373 R15 2.18836 -0.00001 0.00001 -0.00000 0.00000 2.18836 R16 2.04156 0.00000 -0.00001 0.00000 -0.00000 2.04156 R17 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86576 -0.00001 0.00001 -0.00000 0.00001 2.86577 R19 2.05418 0.00000 -0.00000 -0.00000 -0.00000 2.05418 R20 2.06607 0.00001 -0.00001 0.00001 -0.00000 2.06607 R21 2.94955 0.00001 -0.00009 0.00002 -0.00007 2.94949 R22 2.77750 0.00001 -0.00001 0.00001 -0.00000 2.77750 R23 2.79966 0.00000 -0.00002 0.00001 -0.00001 2.79966 R24 2.78130 0.00002 -0.00003 0.00003 -0.00000 2.78130 R25 2.98075 -0.00001 0.00010 -0.00003 0.00007 2.98082 R26 2.54474 -0.00000 -0.00001 -0.00000 -0.00001 2.54474 R27 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R28 2.74580 -0.00000 0.00001 -0.00000 0.00001 2.74581 R29 2.54372 -0.00001 0.00003 -0.00002 0.00001 2.54373 R30 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 -0.00001 0.00003 -0.00002 0.00001 2.51852 R32 2.79258 0.00000 -0.00001 0.00001 -0.00001 2.79258 R33 2.05128 0.00000 -0.00000 0.00000 -0.00000 2.05128 R34 2.58551 -0.00000 0.00001 -0.00000 0.00000 2.58551 R35 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04116 R36 2.78764 -0.00000 0.00001 0.00000 0.00001 2.78765 R37 2.64822 -0.00000 0.00001 -0.00000 0.00001 2.64823 R38 2.64705 -0.00001 -0.00000 -0.00001 -0.00001 2.64704 R39 2.61854 0.00000 0.00001 -0.00000 0.00001 2.61855 R40 2.04942 0.00000 -0.00001 0.00000 -0.00001 2.04941 R41 2.64603 -0.00001 -0.00001 -0.00000 -0.00001 2.64603 R42 2.04857 0.00000 -0.00001 0.00000 -0.00000 2.04857 R43 2.64382 -0.00001 -0.00000 -0.00000 -0.00001 2.64381 R44 2.71736 0.00001 -0.00000 0.00001 0.00001 2.71736 R45 2.62075 0.00001 0.00001 0.00001 0.00001 2.62076 R46 2.04888 0.00000 -0.00001 0.00000 -0.00001 2.04888 R47 2.04733 0.00000 -0.00001 0.00000 -0.00000 2.04733 A1 1.55366 -0.00000 -0.00002 0.00000 -0.00002 1.55364 A2 1.87032 -0.00000 0.00003 -0.00003 -0.00000 1.87031 A3 1.79476 0.00000 -0.00007 0.00002 -0.00005 1.79471 A4 1.79497 -0.00000 -0.00003 0.00000 -0.00003 1.79494 A5 1.91216 0.00000 0.00000 0.00001 0.00001 1.91217 A6 2.09733 0.00001 -0.00003 0.00002 -0.00001 2.09732 A7 2.27367 -0.00001 0.00003 -0.00003 -0.00000 2.27367 A8 1.94939 0.00000 0.00001 0.00001 0.00001 1.94940 A9 1.99862 -0.00000 0.00005 -0.00001 0.00004 1.99867 A10 2.15960 -0.00000 -0.00004 0.00000 -0.00004 2.15956 A11 2.12496 0.00000 -0.00001 0.00001 -0.00001 2.12496 A12 1.92423 -0.00000 0.00004 -0.00001 0.00003 1.92426 A13 2.21699 -0.00000 0.00001 -0.00001 -0.00000 2.21698 A14 2.14196 0.00001 -0.00005 0.00002 -0.00002 2.14193 A15 1.92413 -0.00000 -0.00001 0.00003 0.00002 1.92415 A16 1.88823 -0.00000 0.00002 -0.00002 -0.00000 1.88823 A17 1.90410 -0.00000 -0.00001 -0.00001 -0.00002 1.90409 A18 1.96312 0.00000 -0.00000 -0.00001 -0.00001 1.96312 A19 1.87323 0.00000 -0.00000 0.00001 0.00001 1.87323 A20 1.91046 -0.00000 0.00000 -0.00001 -0.00000 1.91046 A21 1.97953 -0.00001 -0.00002 -0.00000 -0.00002 1.97951 A22 2.00572 -0.00000 0.00001 -0.00000 0.00001 2.00573 A23 2.00189 0.00000 -0.00004 -0.00000 -0.00004 2.00185 A24 2.11744 0.00001 -0.00003 0.00004 0.00000 2.11744 A25 2.10852 0.00000 0.00005 -0.00002 0.00003 2.10855 A26 2.03198 -0.00000 0.00010 -0.00003 0.00007 2.03206 A27 2.14731 -0.00000 0.00004 0.00001 0.00004 2.14736 A28 1.94749 0.00000 0.00001 -0.00001 0.00000 1.94749 A29 2.07693 -0.00000 -0.00003 0.00000 -0.00003 2.07690 A30 2.10622 0.00000 -0.00012 0.00003 -0.00009 2.10613 A31 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A32 2.08547 0.00000 -0.00003 0.00001 -0.00002 2.08545 A33 2.09750 0.00000 0.00003 -0.00001 0.00002 2.09752 A34 2.10970 -0.00001 0.00000 -0.00000 -0.00000 2.10970 A35 2.07427 0.00000 0.00002 -0.00000 0.00002 2.07429 A36 2.08169 0.00000 -0.00003 0.00001 -0.00002 2.08167 A37 2.01756 -0.00001 0.00007 -0.00004 0.00003 2.01759 A38 2.06522 0.00001 -0.00004 0.00003 -0.00001 2.06521 A39 2.18093 -0.00000 -0.00003 0.00000 -0.00002 2.18091 A40 2.15330 0.00002 -0.00011 0.00006 -0.00005 2.15325 A41 2.06057 0.00001 -0.00005 0.00004 -0.00001 2.06056 A42 2.12903 0.00000 -0.00001 0.00000 -0.00001 2.12902 A43 2.08508 -0.00001 0.00007 -0.00004 0.00002 2.08510 A44 2.18393 -0.00000 0.00002 -0.00000 0.00002 2.18394 A45 2.03206 -0.00000 0.00002 -0.00000 0.00002 2.03208 A46 2.12911 -0.00000 -0.00006 0.00001 -0.00005 2.12906 A47 1.93501 0.00000 -0.00003 0.00000 -0.00003 1.93498 A48 1.94922 0.00000 0.00004 -0.00000 0.00003 1.94925 A49 1.99291 -0.00000 0.00001 -0.00000 0.00000 1.99291 A50 2.19245 0.00001 -0.00001 0.00001 -0.00000 2.19245 A51 2.09776 -0.00000 0.00001 -0.00000 0.00000 2.09776 A52 1.93203 0.00000 0.00004 -0.00001 0.00004 1.93207 A53 2.10067 -0.00000 -0.00005 -0.00001 -0.00006 2.10061 A54 2.25048 0.00000 0.00001 0.00001 0.00002 2.25050 A55 1.99673 -0.00000 -0.00003 -0.00000 -0.00003 1.99669 A56 2.07859 -0.00000 -0.00001 -0.00000 -0.00001 2.07858 A57 2.20785 0.00000 0.00004 0.00000 0.00004 2.20789 A58 2.11632 0.00000 0.00002 0.00001 0.00003 2.11635 A59 2.08748 -0.00000 0.00000 -0.00000 0.00000 2.08748 A60 2.07938 -0.00000 -0.00002 -0.00000 -0.00003 2.07935 A61 2.10649 0.00000 0.00001 0.00000 0.00001 2.10650 A62 2.10096 -0.00000 0.00004 -0.00001 0.00003 2.10100 A63 2.07571 -0.00000 -0.00005 0.00000 -0.00005 2.07566 A64 2.08705 0.00000 -0.00000 0.00000 0.00000 2.08705 A65 2.10230 0.00000 -0.00001 0.00000 -0.00001 2.10229 A66 2.09383 -0.00000 0.00001 -0.00001 0.00001 2.09384 A67 2.10012 -0.00001 0.00000 -0.00001 -0.00001 2.10012 A68 2.09087 0.00000 -0.00001 0.00001 -0.00000 2.09087 A69 2.09219 0.00000 0.00000 0.00000 0.00001 2.09220 A70 2.08728 0.00000 -0.00001 0.00001 -0.00000 2.08728 A71 2.09336 -0.00000 0.00001 -0.00001 0.00000 2.09336 A72 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A73 2.10604 0.00000 0.00002 -0.00000 0.00002 2.10606 A74 2.07838 -0.00000 -0.00001 -0.00000 -0.00001 2.07837 A75 2.09877 0.00000 -0.00002 0.00000 -0.00001 2.09876 A76 3.14169 -0.00000 0.00007 -0.00001 0.00006 3.14175 A77 3.14157 -0.00000 -0.00004 0.00008 0.00004 3.14162 D1 0.00865 0.00000 -0.00006 0.00017 0.00011 0.00876 D2 3.13760 0.00000 -0.00001 0.00011 0.00010 3.13770 D3 -0.00965 -0.00000 0.00011 -0.00018 -0.00006 -0.00972 D4 3.12870 -0.00000 0.00030 -0.00007 0.00023 3.12893 D5 -0.89758 -0.00000 0.00009 -0.00006 0.00003 -0.89755 D6 1.64496 0.00000 0.00002 0.00000 0.00002 1.64498 D7 2.86452 -0.00000 0.00008 -0.00002 0.00006 2.86458 D8 -0.00681 0.00000 -0.00012 0.00019 0.00007 -0.00674 D9 3.13455 0.00000 -0.00001 0.00001 0.00000 3.13455 D10 0.00561 -0.00001 0.00006 -0.00014 -0.00008 0.00553 D11 -3.13134 0.00000 0.00003 -0.00004 -0.00001 -3.13135 D12 -0.00125 -0.00000 -0.00008 0.00005 -0.00003 -0.00128 D13 3.13384 -0.00000 0.00002 0.00002 0.00004 3.13388 D14 0.00509 -0.00000 0.00013 -0.00015 -0.00003 0.00506 D15 -3.13627 0.00000 0.00001 0.00002 0.00003 -3.13623 D16 -0.00293 0.00000 0.00001 0.00006 0.00007 -0.00286 D17 3.13426 -0.00000 0.00004 -0.00004 0.00000 3.13426 D18 -3.13715 0.00000 -0.00011 0.00010 -0.00000 -3.13716 D19 0.00003 -0.00000 -0.00007 0.00000 -0.00007 -0.00004 D20 -0.82859 0.00000 -0.00028 0.00009 -0.00019 -0.82879 D21 -2.98189 0.00000 -0.00029 0.00009 -0.00020 -2.98209 D22 1.22429 0.00000 -0.00030 0.00012 -0.00018 1.22411 D23 2.30497 0.00000 -0.00016 0.00005 -0.00011 2.30486 D24 0.15168 0.00000 -0.00016 0.00005 -0.00012 0.15156 D25 -1.92533 0.00000 -0.00017 0.00007 -0.00010 -1.92543 D26 -0.00505 -0.00000 -0.00001 -0.00012 -0.00013 -0.00518 D27 -3.13475 -0.00000 -0.00006 -0.00006 -0.00012 -3.13487 D28 -0.00271 -0.00000 0.00010 -0.00002 0.00008 -0.00264 D29 -3.13770 -0.00000 0.00000 0.00003 0.00003 -3.13767 D30 1.20794 -0.00000 0.00009 -0.00001 0.00008 1.20802 D31 -1.29190 -0.00000 0.00015 -0.00007 0.00009 -1.29182 D32 -2.59610 0.00000 0.00006 -0.00005 0.00002 -2.59608 D33 -2.96619 -0.00000 0.00011 -0.00002 0.00009 -2.96610 D34 0.81715 -0.00000 0.00017 -0.00007 0.00010 0.81724 D35 -0.48705 -0.00000 0.00008 -0.00005 0.00003 -0.48702 D36 -0.86392 0.00000 0.00011 -0.00003 0.00009 -0.86383 D37 2.91942 -0.00000 0.00017 -0.00008 0.00009 2.91951 D38 1.61523 0.00000 0.00008 -0.00006 0.00002 1.61525 D39 -0.04053 0.00000 0.00007 -0.00003 0.00004 -0.04049 D40 -2.56071 0.00000 -0.00020 0.00003 -0.00017 -2.56088 D41 2.45045 -0.00000 -0.00000 0.00003 0.00002 2.45047 D42 -0.06972 0.00000 -0.00027 0.00009 -0.00019 -0.06991 D43 0.07485 0.00000 -0.00016 0.00002 -0.00013 0.07471 D44 2.66958 0.00000 0.00002 -0.00000 0.00002 2.66960 D45 -2.39645 0.00000 -0.00014 0.00006 -0.00008 -2.39653 D46 0.19829 0.00000 0.00005 0.00003 0.00008 0.19836 D47 -2.87000 0.00000 -0.00024 0.00001 -0.00023 -2.87023 D48 0.28634 0.00000 -0.00024 0.00001 -0.00023 0.28611 D49 -0.28099 -0.00000 0.00000 -0.00003 -0.00003 -0.28102 D50 2.87535 -0.00000 0.00001 -0.00004 -0.00003 2.87532 D51 2.29935 -0.00000 -0.00026 0.00001 -0.00025 2.29910 D52 -0.82750 -0.00000 -0.00025 0.00001 -0.00024 -0.82774 D53 0.06198 -0.00000 0.00017 0.00001 0.00018 0.06216 D54 3.06655 -0.00000 0.00025 -0.00003 0.00022 3.06677 D55 -2.48442 0.00000 -0.00011 0.00007 -0.00005 -2.48446 D56 0.52015 -0.00000 -0.00004 0.00003 -0.00000 0.52015 D57 1.22912 0.00000 0.00012 0.00003 0.00016 1.22928 D58 -2.04949 -0.00000 0.00020 -0.00000 0.00020 -2.04929 D59 -0.20655 -0.00000 0.00013 -0.00003 0.00009 -0.20645 D60 -2.55877 -0.00000 0.00017 -0.00003 0.00014 -2.55863 D61 2.32187 -0.00000 -0.00012 0.00000 -0.00011 2.32176 D62 -0.03035 -0.00000 -0.00007 0.00000 -0.00007 -0.03042 D63 3.13385 0.00000 0.00006 -0.00003 0.00003 3.13388 D64 -0.21010 -0.00000 0.00001 0.00001 0.00002 -0.21007 D65 -0.02259 -0.00000 0.00005 -0.00003 0.00002 -0.02257 D66 2.91665 -0.00000 0.00001 0.00001 0.00002 2.91667 D67 -2.83366 -0.00000 0.00000 0.00003 0.00003 -2.83363 D68 0.50809 0.00000 0.00001 0.00004 0.00005 0.50814 D69 0.50616 0.00000 0.00005 -0.00001 0.00004 0.50620 D70 -2.43528 0.00000 0.00005 0.00000 0.00006 -2.43522 D71 -0.27035 0.00000 -0.00010 0.00002 -0.00008 -0.27044 D72 2.65604 0.00000 -0.00011 0.00002 -0.00010 2.65594 D73 2.74686 -0.00000 0.00018 -0.00007 0.00011 2.74697 D74 -0.25214 0.00000 0.00010 -0.00003 0.00006 -0.25208 D75 -0.11821 0.00000 0.00036 0.00011 0.00047 -0.11774 D76 3.01003 0.00000 0.00041 0.00005 0.00046 3.01050 D77 1.20165 0.00000 0.00026 0.00013 0.00040 1.20205 D78 -1.95329 0.00000 0.00032 0.00007 0.00039 -1.95290 D79 -2.73492 0.00000 0.00019 0.00014 0.00033 -2.73459 D80 0.39333 0.00000 0.00024 0.00007 0.00032 0.39364 D81 0.00918 0.00000 -0.00015 0.00015 0.00001 0.00918 D82 -3.13959 0.00000 -0.00004 0.00009 0.00005 -3.13954 D83 -3.12882 -0.00000 -0.00035 0.00003 -0.00032 -3.12914 D84 0.00559 -0.00000 -0.00025 -0.00002 -0.00027 0.00532 D85 -3.03086 -0.00000 -0.00273 -0.00006 -0.00279 -3.03365 D86 0.11178 -0.00000 -0.00270 -0.00005 -0.00275 0.10903 D87 0.11822 -0.00000 -0.00284 -0.00000 -0.00284 0.11538 D88 -3.02233 -0.00000 -0.00281 0.00001 -0.00280 -3.02513 D89 -3.13402 -0.00000 -0.00011 -0.00000 -0.00011 -3.13413 D90 0.01536 -0.00000 -0.00032 -0.00000 -0.00032 0.01504 D91 0.00654 -0.00000 -0.00014 -0.00001 -0.00015 0.00638 D92 -3.12728 -0.00000 -0.00035 -0.00001 -0.00036 -3.12763 D93 3.13544 0.00000 0.00009 -0.00000 0.00008 3.13553 D94 -0.00485 0.00000 0.00007 -0.00000 0.00007 -0.00478 D95 -0.00513 0.00000 0.00012 0.00001 0.00012 -0.00501 D96 3.13776 0.00000 0.00010 0.00001 0.00011 3.13787 D97 -0.00335 0.00000 0.00008 0.00001 0.00008 -0.00327 D98 -3.14115 0.00000 -0.00003 0.00000 -0.00003 -3.14118 D99 3.13057 0.00000 0.00028 0.00001 0.00028 3.13085 D100 -0.00723 0.00000 0.00017 0.00000 0.00018 -0.00706 D101 -0.00130 0.00000 0.00002 0.00000 0.00002 -0.00128 D102 -3.14079 0.00000 -0.00003 -0.00000 -0.00004 -3.14083 D103 3.13652 0.00000 0.00012 0.00000 0.00013 3.13665 D104 -0.00297 0.00000 0.00007 -0.00000 0.00007 -0.00290 D105 0.00268 -0.00000 -0.00005 -0.00000 -0.00005 0.00263 D106 -3.14020 -0.00000 -0.00003 -0.00000 -0.00004 -3.14024 D107 -3.14101 -0.00000 0.00001 0.00000 0.00001 -3.14101 D108 -0.00071 -0.00000 0.00002 0.00000 0.00002 -0.00069 D109 0.00058 -0.00000 -0.00002 0.00000 -0.00002 0.00055 D110 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14085 D111 -3.13972 -0.00000 -0.00004 0.00000 -0.00004 -3.13976 D112 0.00056 -0.00000 -0.00002 0.00000 -0.00002 0.00054 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.009327 0.000006 NO RMS Displacement 0.001607 0.000004 NO Predicted change in Energy=-1.510546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631350 5.306244 7.291613 2 9 0 -1.109728 7.931992 3.833460 3 9 0 3.894732 9.619060 3.886199 4 8 0 3.109255 5.624629 4.903058 5 1 0 3.252777 5.387241 3.965325 6 7 0 5.261757 7.453035 0.953533 7 7 0 4.350066 6.050240 2.459484 8 7 0 4.952299 7.084551 3.084830 9 7 0 2.052262 7.542732 8.479469 10 7 0 -0.383801 9.408216 15.451547 11 6 0 4.558979 6.317131 1.182883 12 6 0 5.487355 7.910095 2.173563 13 6 0 4.938137 7.169264 4.537207 14 6 0 3.536807 6.926065 5.063420 15 6 0 2.419435 8.007082 4.925634 16 6 0 1.063057 7.514399 4.590388 17 6 0 0.119596 8.367688 4.148626 18 6 0 0.351316 9.798407 4.251644 19 6 0 1.639973 10.184044 4.200685 20 6 0 2.663074 9.345887 4.364889 21 6 0 3.071877 7.577739 6.296079 22 6 0 2.289790 6.919322 7.363142 23 6 0 0.995952 5.527484 8.868101 24 6 0 1.318664 6.766644 9.350075 25 6 0 0.952116 7.318325 10.668177 26 6 0 0.319667 6.527646 11.637044 27 6 0 -0.027414 7.060320 12.868258 28 6 0 0.261052 8.401831 13.147081 29 6 0 0.896974 9.201152 12.191040 30 6 0 1.238281 8.657780 10.961568 31 6 0 -0.096192 8.959198 14.423587 32 1 0 4.191356 5.670550 0.399342 33 1 0 6.016001 8.813072 2.442556 34 1 0 0.831191 6.464050 4.716326 35 1 0 -0.479273 10.436113 4.549088 36 1 0 3.700268 8.370250 6.690212 37 1 0 0.425727 4.742025 9.342008 38 1 0 0.100357 5.484741 11.436052 39 1 0 -0.516198 6.445012 13.615024 40 1 0 1.118493 10.238806 12.414052 41 1 0 1.730384 9.267267 10.213160 42 1 0 5.326606 8.143131 4.824076 43 1 0 5.580621 6.385542 4.947491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.134869 0.000000 3 F 5.943074 5.281439 0.000000 4 O 2.826794 4.926234 4.196005 0.000000 5 H 3.701320 5.052187 4.280965 0.977903 0.000000 6 N 7.613134 7.008509 3.893707 4.855417 4.168260 7 N 5.594141 5.936173 3.870313 2.773411 1.977667 8 N 5.646955 6.166586 2.860835 2.972228 2.558224 9 N 2.567109 5.633392 5.366933 4.193694 5.144402 10 N 9.352622 11.733974 12.333190 11.738296 12.701426 11 C 6.849049 6.462784 4.318782 4.052278 3.211361 12 C 6.916881 6.802738 2.896572 4.281221 3.816876 13 C 4.689608 6.136260 2.741169 2.421683 2.518550 14 C 3.349542 4.910701 2.960774 1.379222 1.911665 15 C 3.676066 3.695060 2.419794 2.480412 2.912081 16 C 3.534900 2.338444 3.597758 2.802841 3.116147 17 C 4.640711 1.341789 3.985781 4.126936 4.328219 18 C 5.573098 2.406871 3.566723 5.044897 5.287611 19 C 5.774673 3.573156 2.345645 4.841527 5.066147 20 C 5.094005 4.063933 1.349351 3.786352 4.022223 21 C 2.868082 4.865779 3.263679 2.399279 3.203657 22 C 1.743754 5.004086 4.685462 2.898235 3.849646 23 C 1.714058 5.963485 7.068470 4.494113 5.399087 24 C 2.543189 6.139068 6.680296 4.928121 5.885497 25 C 3.988861 7.165274 7.742584 6.384235 7.345090 26 C 4.700543 8.056753 9.078190 7.344644 8.292100 27 C 6.076779 9.141049 10.129549 8.680109 9.634368 28 C 6.763644 9.425674 10.022436 9.153634 10.116462 29 C 6.301904 8.688311 8.839207 8.414296 9.367929 30 C 4.985566 7.539883 7.618506 7.028946 7.981355 31 C 8.197166 10.687993 11.287136 10.584645 11.547714 32 H 7.361369 6.708859 5.276068 4.632118 3.698301 33 H 7.418649 7.313476 2.689517 4.966831 4.657311 34 H 2.934769 2.588721 4.475320 2.434968 2.754559 35 H 6.188031 2.679592 4.498768 6.012753 6.305559 36 H 3.745696 5.611520 3.075684 3.328911 4.064922 37 H 2.444584 6.548100 8.098476 5.261614 6.108783 38 H 4.421784 8.077917 9.406921 7.193959 8.109193 39 H 6.774532 9.911729 11.143650 9.471816 10.413488 40 H 7.129697 9.160399 8.989765 9.037079 9.973657 41 H 4.922900 7.109836 6.696163 6.585383 7.510507 42 H 5.271772 6.515543 2.260143 3.356447 3.554314 43 H 4.717682 6.956532 3.797921 2.586235 2.716636 6 7 8 9 10 6 N 0.000000 7 N 2.250978 0.000000 8 N 2.184941 1.350386 0.000000 9 N 8.182213 6.614201 6.141847 0.000000 10 N 15.680799 14.229518 13.667812 7.617368 0.000000 11 C 1.355277 1.320828 2.088309 7.811907 15.413651 12 C 1.322222 2.198690 1.340975 7.190221 14.595194 13 C 3.609429 2.432072 1.454915 4.899916 12.347418 14 C 4.488242 2.865125 2.437941 3.775387 11.377408 15 C 4.915622 3.693029 3.264204 3.602802 10.982539 16 C 5.555138 4.181978 4.192574 4.013014 11.119564 17 C 6.122665 5.110836 5.112057 4.813725 11.361871 18 C 6.363233 5.766333 5.467679 5.084859 11.230783 19 C 5.578506 5.240680 4.671563 5.045246 11.457725 20 C 4.687578 4.163868 3.463054 4.533677 11.497883 21 C 5.775285 4.322786 3.753843 2.409987 9.955650 22 C 7.085232 5.389425 5.041846 1.300479 8.874964 23 C 9.194848 7.252153 7.177978 2.308257 7.765665 24 C 9.301668 7.561936 7.249667 1.377837 6.863253 25 C 10.628521 8.974227 8.576904 2.459903 5.388223 26 C 11.807540 10.034921 9.742268 3.742000 4.831458 27 C 13.041864 11.336893 10.977868 4.880496 3.508990 28 C 13.213246 11.682240 11.179979 5.072779 2.595998 29 C 12.181494 10.796076 10.190619 4.226204 3.509155 30 C 10.853595 9.421672 8.849406 2.840195 4.832620 31 C 14.574584 13.090875 12.552649 6.477250 1.158031 32 H 2.151775 2.100843 3.128942 8.565585 16.170068 33 H 2.153085 3.226278 2.128793 7.332756 14.510186 34 H 5.896322 4.200840 4.475527 4.100709 11.197735 35 H 7.401770 6.850171 6.548206 5.498020 10.951224 36 H 6.015730 4.868649 4.027330 2.569465 9.722036 37 H 10.055012 8.030006 8.070289 3.351649 7.730145 38 H 11.848942 9.947793 9.789977 4.097150 5.634915 39 H 13.954004 12.177128 11.882696 5.846016 3.488685 40 H 12.500826 11.273002 10.567960 4.860214 3.489003 41 H 10.074856 8.793832 8.121458 2.466436 5.650694 42 H 3.932116 3.305316 2.070186 4.944058 12.130636 43 H 4.146434 2.795867 2.086363 5.124771 12.451750 11 12 13 14 15 11 C 0.000000 12 C 2.093051 0.000000 13 C 3.481578 2.537181 0.000000 14 C 4.058843 3.622737 1.516499 0.000000 15 C 4.630525 4.122552 2.682662 1.560802 0.000000 16 C 5.026530 5.056879 3.890782 2.586375 1.481515 17 C 5.719138 5.737865 4.980517 3.820007 2.454187 18 C 6.264263 5.853463 5.294607 4.365396 2.817840 19 C 5.707955 4.907384 4.481075 3.867392 2.423278 20 C 4.784661 3.852268 3.153298 2.665876 1.471800 21 C 5.472236 4.789585 2.596807 1.469791 1.577383 22 C 6.611161 6.175579 3.880994 2.616069 2.672354 23 C 8.507719 8.406330 6.082179 4.784096 4.870088 24 C 8.797996 8.377816 6.035427 4.829181 4.725047 25 C 10.197188 9.647645 7.314326 6.184480 5.966927 26 C 11.282976 10.870769 8.494093 7.329478 7.186152 27 C 12.575186 12.062806 9.699225 8.581211 8.364730 28 C 12.882553 12.164462 9.875438 8.846131 8.509209 29 C 11.954387 11.094515 8.890484 7.933959 7.518631 30 C 10.589067 9.789928 7.561549 6.562789 6.184742 31 C 14.281715 13.503322 11.237830 10.244269 9.871475 32 H 1.080347 3.137361 4.463827 4.874257 5.393181 33 H 3.152684 1.080367 2.872536 4.071379 4.444163 34 H 5.138405 5.498777 4.170901 2.766639 2.224247 35 H 7.326754 6.901053 6.326197 5.358533 3.800590 36 H 5.939979 4.879092 2.758644 2.181476 2.210466 37 H 9.280950 9.329702 7.024203 5.723213 5.842930 38 H 11.211585 10.986163 8.592775 7.382211 7.357029 39 H 13.428772 13.003698 10.615134 9.475664 9.303952 40 H 12.383684 11.374422 9.276662 8.417499 7.921456 41 H 9.912121 8.977297 6.848922 5.938367 5.479123 42 H 4.145095 2.665589 1.087023 2.177594 2.912125 43 H 3.901372 3.166645 1.093316 2.117257 3.552882 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416199 1.453019 0.000000 19 C 2.758932 2.369263 1.346087 0.000000 20 C 2.442387 2.733665 2.358352 1.332744 0.000000 21 C 2.636048 3.735175 4.063561 3.637836 2.650087 22 C 3.089847 4.140123 4.661355 4.591493 3.875188 23 C 4.717114 5.577472 6.322026 6.624431 6.135016 24 C 4.824841 5.572807 6.010104 6.188544 5.771656 25 C 6.081963 6.655734 6.905336 7.107317 6.838847 26 C 7.154136 7.713766 8.077315 8.391179 8.143604 27 C 8.361725 8.818321 9.049121 9.362940 9.207053 28 C 8.639893 8.999631 9.004853 9.225818 9.153571 29 C 7.787338 8.122770 7.980506 8.084794 8.024257 30 C 6.475334 6.910266 6.863732 6.942649 6.783782 31 C 10.006154 10.294235 10.216309 10.441372 10.437456 32 H 5.545350 6.157184 6.828275 6.428950 5.618657 33 H 5.552601 6.154399 6.027631 4.911232 3.901457 34 H 1.082985 2.110092 3.400610 3.841663 3.432826 35 H 3.304074 2.190296 1.088586 2.162435 3.331196 36 H 3.478019 4.390999 4.381977 3.705726 2.726676 37 H 5.538062 6.341163 7.175259 7.584403 7.139536 38 H 7.204819 7.836984 8.383699 8.763812 8.454426 39 H 9.223974 9.680579 9.983523 10.356603 10.202346 40 H 8.284636 8.533238 8.210203 8.230088 8.244518 41 H 5.927346 6.338963 6.141955 6.082640 5.922699 42 H 4.315989 5.255437 5.274574 4.259720 2.958357 43 H 4.670141 5.864289 6.283111 5.524043 4.197040 21 22 23 24 25 21 C 0.000000 22 C 1.477768 0.000000 23 C 3.889513 2.424074 0.000000 24 C 3.613659 2.216822 1.368196 0.000000 25 C 4.865792 3.587734 2.539548 1.475161 0.000000 26 C 6.099448 4.722397 3.020716 2.507058 1.401381 27 C 7.284701 5.974581 4.404329 3.778330 2.422065 28 C 7.450913 6.306153 5.206881 4.267274 2.792225 29 C 6.489703 5.518631 4.954548 3.765067 2.422228 30 C 5.127899 4.132381 3.773602 2.485913 1.400753 31 C 8.831845 7.726830 6.620639 5.705229 4.230191 32 H 6.297786 7.325974 9.052677 9.464112 10.892971 33 H 5.004353 6.456245 8.791110 8.600387 9.774356 34 H 2.959155 3.056210 4.259288 4.669135 6.014062 35 H 4.881900 5.287195 6.702597 6.304527 7.015179 36 H 1.085490 2.132481 4.487521 3.913881 4.948039 37 H 4.931640 3.482996 1.080134 2.212800 2.945018 38 H 6.295228 4.841512 2.719979 2.734748 2.162673 39 H 8.229479 6.869103 5.065741 4.654026 3.406249 40 H 6.951733 6.156509 5.897909 4.635076 3.406607 41 H 4.471871 3.734753 4.041602 2.677227 2.147351 42 H 2.751411 4.143286 6.476906 6.200241 7.346427 43 H 3.087688 4.117020 6.093163 6.139403 7.417505 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407534 1.400217 0.000000 29 C 2.790668 2.428225 1.399045 0.000000 30 C 2.416111 2.790937 2.407687 1.386847 0.000000 31 C 3.721587 2.455508 1.437967 2.455441 3.722533 32 H 11.916817 13.236440 13.616609 12.742144 11.366830 33 H 11.054863 12.177448 12.160403 11.017621 9.768535 34 H 6.939887 8.218681 8.669353 7.960364 6.631834 35 H 8.133483 8.989369 8.866334 7.862482 6.872581 36 H 6.268556 7.333470 7.315761 6.229604 4.938475 37 H 2.909790 4.244321 5.282034 5.312520 4.314667 38 H 1.084502 2.133070 3.385684 3.875089 3.404141 39 H 2.148931 1.084055 2.156903 3.408973 3.874967 40 H 3.874865 3.409132 2.155693 1.084219 2.150280 41 H 3.394568 3.874276 3.393495 2.147313 1.083400 42 H 8.607890 9.723522 9.746753 8.661017 7.392434 43 H 8.511635 9.728510 9.979805 9.073764 7.758099 31 32 33 34 35 31 C 0.000000 32 H 15.029229 0.000000 33 H 13.450850 4.168873 0.000000 34 H 10.065621 5.527812 6.129453 0.000000 35 H 9.991685 7.857847 7.018569 4.185997 0.000000 36 H 8.635107 6.863278 4.858115 3.970066 5.130376 37 H 6.624153 9.747482 9.768675 4.952444 7.497582 38 H 4.586486 11.771991 11.267457 6.829925 8.501902 39 H 2.674194 14.050449 13.156800 9.000147 9.905628 40 H 2.674151 13.216078 11.200403 8.578247 8.028042 41 H 4.599890 10.737960 8.885667 6.235524 6.191163 42 H 11.055466 5.194296 2.568214 4.799967 6.248330 43 H 11.342235 4.809047 3.515275 4.755700 7.299874 36 37 38 39 40 36 H 0.000000 37 H 5.560455 0.000000 38 H 6.618800 2.245554 0.000000 39 H 8.332956 4.695323 2.459712 0.000000 40 H 6.551291 6.334981 4.959256 4.302026 0.000000 41 H 4.134761 4.789452 4.296505 4.958320 2.482383 42 H 2.485764 7.483171 8.837361 10.691247 8.927924 43 H 3.242201 6.970355 8.540852 10.597210 9.513557 41 42 43 41 H 0.000000 42 H 6.575616 0.000000 43 H 7.131334 1.780133 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276343 0.0637645 0.0618778 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2679846573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.002509 -0.001761 0.001200 Rot= 1.000000 0.000036 -0.000012 -0.000095 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= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2616 642. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2146 423. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364786 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 0.000014653 -0.000006725 2 9 -0.000009152 -0.000002385 -0.000002664 3 9 -0.000006724 -0.000001263 0.000001761 4 8 0.000003653 0.000014355 0.000009294 5 1 -0.000001367 -0.000005600 -0.000025166 6 7 -0.000014301 -0.000020640 0.000020145 7 7 0.000001719 0.000009249 0.000004491 8 7 -0.000004241 -0.000009093 0.000002817 9 7 -0.000009444 -0.000005198 -0.000005634 10 7 0.000000776 -0.000010963 -0.000010886 11 6 -0.000002412 0.000007120 -0.000028515 12 6 0.000011664 0.000013580 0.000019012 13 6 -0.000008484 0.000003664 0.000005155 14 6 0.000013826 -0.000011908 -0.000013082 15 6 -0.000014690 0.000008478 0.000035791 16 6 -0.000002342 -0.000011969 -0.000004179 17 6 0.000021838 0.000015262 0.000004095 18 6 0.000000370 0.000006848 -0.000003857 19 6 -0.000014256 -0.000035549 0.000013289 20 6 0.000023941 0.000032721 -0.000021137 21 6 -0.000003576 0.000006803 -0.000008236 22 6 0.000000611 -0.000011783 0.000002150 23 6 0.000005310 0.000000914 0.000015230 24 6 -0.000003276 0.000001309 -0.000007434 25 6 0.000000613 -0.000000602 0.000002028 26 6 -0.000000779 0.000007340 0.000004737 27 6 0.000005857 -0.000002314 -0.000013810 28 6 -0.000002089 -0.000002836 0.000000351 29 6 -0.000003725 -0.000014248 0.000002470 30 6 0.000001071 -0.000006564 -0.000001397 31 6 0.000000852 0.000009103 0.000018764 32 1 -0.000000477 0.000001019 -0.000004962 33 1 0.000001443 0.000006075 -0.000004500 34 1 -0.000002661 0.000000270 0.000001710 35 1 0.000003174 0.000006017 0.000001180 36 1 0.000004768 0.000000878 0.000000920 37 1 -0.000000591 -0.000005572 -0.000002082 38 1 -0.000001751 -0.000006191 -0.000004180 39 1 -0.000001520 -0.000003101 0.000002347 40 1 0.000000334 -0.000000154 0.000002644 41 1 0.000000930 -0.000001113 -0.000001316 42 1 -0.000001377 0.000004718 -0.000001614 43 1 0.000006252 -0.000001330 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035791 RMS 0.000010204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024584 RMS 0.000005501 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= -1.97D-08 DEPred=-1.51D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.82D-03 DXMaxT set to 3.28D-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 --- 0.00023 0.00167 0.00326 0.00947 0.01219 Eigenvalues --- 0.01329 0.01448 0.01553 0.01726 0.01788 Eigenvalues --- 0.01809 0.01865 0.01874 0.02051 0.02078 Eigenvalues --- 0.02095 0.02144 0.02148 0.02178 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02330 0.02383 Eigenvalues --- 0.02399 0.02489 0.02517 0.02540 0.02624 Eigenvalues --- 0.02893 0.03255 0.03576 0.04739 0.05612 Eigenvalues --- 0.05837 0.05989 0.06413 0.06873 0.06986 Eigenvalues --- 0.08441 0.08943 0.09229 0.11021 0.12607 Eigenvalues --- 0.12861 0.15252 0.15815 0.15979 0.15994 Eigenvalues --- 0.16000 0.16005 0.16018 0.16064 0.16155 Eigenvalues --- 0.16531 0.17579 0.18006 0.20364 0.21199 Eigenvalues --- 0.22018 0.22414 0.22787 0.23198 0.23639 Eigenvalues --- 0.23815 0.24184 0.24275 0.24607 0.24801 Eigenvalues --- 0.24990 0.25130 0.26007 0.26455 0.27441 Eigenvalues --- 0.29658 0.30259 0.30615 0.31168 0.33138 Eigenvalues --- 0.33388 0.34358 0.34406 0.34860 0.34959 Eigenvalues --- 0.35062 0.35222 0.35275 0.35304 0.35406 Eigenvalues --- 0.35439 0.35552 0.35646 0.35825 0.35898 Eigenvalues --- 0.35964 0.36063 0.39687 0.39942 0.41911 Eigenvalues --- 0.42501 0.45240 0.45746 0.46438 0.46509 Eigenvalues --- 0.47655 0.47906 0.48274 0.49175 0.50392 Eigenvalues --- 0.51396 0.51689 0.52087 0.52627 0.54806 Eigenvalues --- 0.55597 0.56312 0.58392 0.59758 0.62073 Eigenvalues --- 0.64362 0.88440 1.31462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.86874709D-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: 2.52447 -1.52447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00237344 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000394 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 3.29522 -0.00001 0.00003 -0.00002 0.00001 3.29523 R2 3.23910 0.00001 -0.00003 0.00001 -0.00002 3.23908 R3 2.53561 0.00001 0.00000 0.00001 0.00001 2.53562 R4 2.54990 -0.00001 -0.00001 0.00000 -0.00001 2.54989 R5 1.84797 0.00002 -0.00005 0.00003 -0.00002 1.84795 R6 2.60635 -0.00001 0.00004 -0.00002 0.00002 2.60637 R7 2.56110 -0.00002 0.00004 -0.00002 0.00002 2.56112 R8 2.49864 0.00001 0.00001 -0.00000 0.00001 2.49864 R9 2.55186 0.00001 -0.00002 0.00000 -0.00002 2.55184 R10 2.49600 0.00001 -0.00002 0.00001 -0.00001 2.49599 R11 2.53408 -0.00001 -0.00001 0.00000 -0.00001 2.53406 R12 2.74939 -0.00001 0.00001 -0.00002 -0.00000 2.74939 R13 2.45755 -0.00000 -0.00001 -0.00000 -0.00001 2.45754 R14 2.60373 -0.00000 0.00000 -0.00000 0.00000 2.60373 R15 2.18836 -0.00001 0.00000 -0.00000 0.00000 2.18836 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 2.86577 -0.00001 0.00001 -0.00002 -0.00001 2.86575 R19 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05418 R20 2.06607 0.00001 -0.00000 0.00001 0.00001 2.06607 R21 2.94949 0.00000 -0.00010 0.00005 -0.00005 2.94944 R22 2.77750 0.00001 -0.00000 -0.00000 -0.00000 2.77750 R23 2.79966 0.00000 -0.00001 -0.00001 -0.00002 2.79964 R24 2.78130 0.00001 -0.00000 -0.00001 -0.00001 2.78129 R25 2.98082 -0.00001 0.00010 -0.00002 0.00008 2.98090 R26 2.54474 -0.00000 -0.00001 0.00000 -0.00001 2.54473 R27 2.04654 0.00000 0.00000 0.00000 0.00001 2.04655 R28 2.74581 -0.00001 0.00001 -0.00002 -0.00001 2.74580 R29 2.54373 -0.00002 0.00002 0.00000 0.00002 2.54376 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51852 -0.00001 0.00002 0.00000 0.00002 2.51854 R32 2.79258 0.00000 -0.00001 0.00000 -0.00001 2.79257 R33 2.05128 0.00000 -0.00000 0.00001 0.00000 2.05128 R34 2.58551 -0.00000 0.00001 -0.00000 0.00001 2.58552 R35 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04115 R36 2.78765 -0.00000 0.00002 -0.00000 0.00002 2.78767 R37 2.64823 -0.00000 0.00001 -0.00000 0.00000 2.64823 R38 2.64704 -0.00001 -0.00001 -0.00000 -0.00002 2.64702 R39 2.61855 -0.00000 0.00001 -0.00001 0.00001 2.61855 R40 2.04941 0.00000 -0.00001 0.00001 -0.00001 2.04940 R41 2.64603 -0.00000 -0.00001 0.00000 -0.00001 2.64602 R42 2.04857 0.00000 -0.00000 0.00000 -0.00000 2.04857 R43 2.64381 -0.00001 -0.00001 -0.00000 -0.00001 2.64380 R44 2.71736 0.00001 0.00001 0.00001 0.00001 2.71738 R45 2.62076 0.00000 0.00002 0.00000 0.00002 2.62078 R46 2.04888 0.00000 -0.00001 0.00000 -0.00000 2.04887 R47 2.04733 0.00000 -0.00001 0.00000 -0.00000 2.04732 A1 1.55364 0.00000 -0.00003 0.00001 -0.00002 1.55362 A2 1.87031 0.00000 -0.00001 0.00002 0.00002 1.87033 A3 1.79471 0.00002 -0.00008 0.00003 -0.00005 1.79467 A4 1.79494 0.00001 -0.00004 0.00001 -0.00003 1.79491 A5 1.91217 0.00000 0.00001 0.00001 0.00002 1.91219 A6 2.09732 0.00000 -0.00001 -0.00001 -0.00002 2.09731 A7 2.27367 -0.00001 -0.00000 -0.00000 -0.00000 2.27366 A8 1.94940 0.00001 0.00002 0.00000 0.00002 1.94942 A9 1.99867 -0.00002 0.00007 -0.00002 0.00004 1.99871 A10 2.15956 0.00001 -0.00005 0.00001 -0.00004 2.15952 A11 2.12496 0.00001 -0.00001 0.00001 -0.00000 2.12495 A12 1.92426 -0.00001 0.00004 -0.00002 0.00002 1.92427 A13 2.21698 0.00000 -0.00000 -0.00000 -0.00001 2.21697 A14 2.14193 0.00001 -0.00003 0.00003 -0.00001 2.14193 A15 1.92415 -0.00002 0.00003 -0.00005 -0.00002 1.92413 A16 1.88823 0.00001 -0.00000 0.00000 0.00000 1.88823 A17 1.90409 0.00000 -0.00003 0.00001 -0.00001 1.90407 A18 1.96312 0.00001 -0.00001 0.00001 0.00000 1.96312 A19 1.87323 0.00001 0.00001 0.00001 0.00002 1.87325 A20 1.91046 -0.00000 -0.00001 0.00001 0.00000 1.91046 A21 1.97951 -0.00001 -0.00003 0.00000 -0.00003 1.97948 A22 2.00573 -0.00000 0.00002 -0.00002 0.00000 2.00573 A23 2.00185 0.00000 -0.00006 0.00004 -0.00002 2.00183 A24 2.11744 0.00001 0.00001 -0.00002 -0.00002 2.11742 A25 2.10855 0.00000 0.00005 0.00001 0.00005 2.10860 A26 2.03206 -0.00000 0.00011 -0.00004 0.00007 2.03213 A27 2.14736 -0.00000 0.00007 -0.00006 0.00001 2.14736 A28 1.94749 0.00000 0.00000 0.00002 0.00002 1.94751 A29 2.07690 -0.00000 -0.00005 0.00001 -0.00004 2.07686 A30 2.10613 0.00000 -0.00013 0.00006 -0.00007 2.10606 A31 2.10012 -0.00001 -0.00000 -0.00001 -0.00002 2.10010 A32 2.08545 0.00000 -0.00003 0.00002 -0.00001 2.08544 A33 2.09752 0.00000 0.00003 -0.00000 0.00003 2.09755 A34 2.10970 -0.00000 -0.00000 -0.00001 -0.00002 2.10968 A35 2.07429 -0.00000 0.00003 -0.00001 0.00002 2.07431 A36 2.08167 0.00000 -0.00002 0.00002 -0.00001 2.08167 A37 2.01759 -0.00001 0.00004 0.00001 0.00005 2.01765 A38 2.06521 0.00001 -0.00001 0.00000 -0.00001 2.06520 A39 2.18091 -0.00000 -0.00003 -0.00001 -0.00005 2.18086 A40 2.15325 0.00002 -0.00008 -0.00001 -0.00008 2.15317 A41 2.06056 0.00001 -0.00002 -0.00001 -0.00003 2.06053 A42 2.12902 0.00001 -0.00001 0.00000 -0.00001 2.12901 A43 2.08510 -0.00002 0.00004 0.00000 0.00004 2.08514 A44 2.18394 -0.00000 0.00002 -0.00000 0.00002 2.18396 A45 2.03208 -0.00000 0.00003 -0.00001 0.00002 2.03210 A46 2.12906 -0.00001 -0.00008 -0.00001 -0.00009 2.12898 A47 1.93498 0.00000 -0.00005 -0.00000 -0.00005 1.93493 A48 1.94925 0.00000 0.00005 0.00000 0.00005 1.94931 A49 1.99291 -0.00000 0.00000 0.00000 0.00000 1.99291 A50 2.19245 0.00000 -0.00000 0.00000 -0.00000 2.19245 A51 2.09776 -0.00000 0.00000 0.00000 0.00000 2.09776 A52 1.93207 -0.00001 0.00005 -0.00001 0.00005 1.93211 A53 2.10061 -0.00000 -0.00009 -0.00000 -0.00009 2.10052 A54 2.25050 0.00001 0.00003 0.00001 0.00005 2.25055 A55 1.99669 -0.00000 -0.00005 0.00000 -0.00005 1.99665 A56 2.07858 -0.00000 -0.00002 -0.00000 -0.00002 2.07856 A57 2.20789 0.00000 0.00007 -0.00000 0.00006 2.20796 A58 2.11635 0.00000 0.00004 0.00000 0.00004 2.11639 A59 2.08748 -0.00000 0.00000 -0.00000 0.00000 2.08749 A60 2.07935 -0.00000 -0.00004 -0.00000 -0.00004 2.07931 A61 2.10650 0.00000 0.00002 0.00000 0.00002 2.10653 A62 2.10100 -0.00000 0.00005 -0.00001 0.00004 2.10104 A63 2.07566 0.00000 -0.00007 0.00001 -0.00006 2.07560 A64 2.08705 0.00000 0.00000 0.00001 0.00001 2.08706 A65 2.10229 0.00000 -0.00001 0.00000 -0.00001 2.10228 A66 2.09384 -0.00000 0.00001 -0.00001 -0.00000 2.09384 A67 2.10012 -0.00001 -0.00001 -0.00001 -0.00002 2.10010 A68 2.09087 0.00001 -0.00000 0.00001 0.00001 2.09088 A69 2.09220 0.00000 0.00001 0.00000 0.00001 2.09221 A70 2.08728 0.00000 -0.00000 0.00001 0.00000 2.08728 A71 2.09336 -0.00000 0.00001 -0.00001 -0.00000 2.09336 A72 2.10255 -0.00000 -0.00000 -0.00000 -0.00000 2.10254 A73 2.10606 -0.00000 0.00003 -0.00000 0.00003 2.10608 A74 2.07837 -0.00000 -0.00001 -0.00000 -0.00001 2.07835 A75 2.09876 0.00000 -0.00002 0.00001 -0.00001 2.09875 A76 3.14175 -0.00001 0.00009 -0.00002 0.00006 3.14181 A77 3.14162 -0.00000 0.00007 -0.00005 0.00001 3.14163 D1 0.00876 -0.00001 0.00017 -0.00038 -0.00021 0.00855 D2 3.13770 -0.00000 0.00016 -0.00023 -0.00007 3.13763 D3 -0.00972 0.00001 -0.00009 0.00038 0.00029 -0.00943 D4 3.12893 0.00000 0.00035 0.00016 0.00051 3.12944 D5 -0.89755 -0.00000 0.00004 0.00004 0.00008 -0.89748 D6 1.64498 0.00000 0.00003 -0.00003 0.00000 1.64498 D7 2.86458 -0.00001 0.00009 -0.00004 0.00005 2.86463 D8 -0.00674 -0.00000 0.00010 -0.00018 -0.00008 -0.00682 D9 3.13455 0.00000 0.00001 -0.00002 -0.00002 3.13453 D10 0.00553 0.00000 -0.00012 0.00020 0.00008 0.00560 D11 -3.13135 0.00000 -0.00001 0.00006 0.00005 -3.13130 D12 -0.00128 -0.00000 -0.00004 0.00004 -0.00000 -0.00128 D13 3.13388 -0.00000 0.00006 -0.00008 -0.00002 3.13386 D14 0.00506 0.00000 -0.00004 0.00009 0.00005 0.00511 D15 -3.13623 -0.00000 0.00005 -0.00007 -0.00001 -3.13624 D16 -0.00286 0.00000 0.00011 -0.00016 -0.00005 -0.00291 D17 3.13426 -0.00000 0.00000 -0.00003 -0.00002 3.13424 D18 -3.13716 0.00000 -0.00001 -0.00002 -0.00003 -3.13719 D19 -0.00004 0.00000 -0.00011 0.00011 0.00000 -0.00004 D20 -0.82879 0.00000 -0.00029 0.00011 -0.00018 -0.82897 D21 -2.98209 0.00000 -0.00030 0.00013 -0.00017 -2.98226 D22 1.22411 0.00000 -0.00028 0.00010 -0.00017 1.22393 D23 2.30486 0.00000 -0.00017 -0.00004 -0.00021 2.30465 D24 0.15156 0.00000 -0.00018 -0.00002 -0.00020 0.15136 D25 -1.92543 0.00000 -0.00015 -0.00005 -0.00020 -1.92563 D26 -0.00518 0.00000 -0.00019 0.00026 0.00007 -0.00511 D27 -3.13487 0.00000 -0.00018 0.00012 -0.00006 -3.13493 D28 -0.00264 0.00000 0.00012 0.00005 0.00017 -0.00247 D29 -3.13767 -0.00000 0.00005 -0.00008 -0.00003 -3.13770 D30 1.20802 -0.00000 0.00013 -0.00010 0.00003 1.20805 D31 -1.29182 -0.00000 0.00013 -0.00004 0.00010 -1.29172 D32 -2.59608 0.00000 0.00003 -0.00000 0.00003 -2.59606 D33 -2.96610 -0.00001 0.00014 -0.00012 0.00002 -2.96608 D34 0.81724 -0.00000 0.00015 -0.00006 0.00009 0.81734 D35 -0.48702 -0.00000 0.00004 -0.00002 0.00002 -0.48700 D36 -0.86383 -0.00000 0.00013 -0.00009 0.00004 -0.86379 D37 2.91951 0.00000 0.00014 -0.00003 0.00011 2.91963 D38 1.61525 0.00000 0.00003 0.00001 0.00004 1.61529 D39 -0.04049 0.00000 0.00006 0.00002 0.00008 -0.04040 D40 -2.56088 0.00001 -0.00026 0.00015 -0.00011 -2.56099 D41 2.45047 0.00000 0.00004 -0.00004 -0.00000 2.45047 D42 -0.06991 0.00001 -0.00029 0.00009 -0.00019 -0.07011 D43 0.07471 0.00000 -0.00021 0.00005 -0.00016 0.07455 D44 2.66960 0.00000 0.00003 0.00003 0.00006 2.66966 D45 -2.39653 0.00000 -0.00012 -0.00004 -0.00015 -2.39668 D46 0.19836 0.00000 0.00012 -0.00005 0.00006 0.19843 D47 -2.87023 0.00000 -0.00035 0.00018 -0.00017 -2.87040 D48 0.28611 0.00000 -0.00035 0.00020 -0.00015 0.28596 D49 -0.28102 -0.00000 -0.00005 0.00004 -0.00001 -0.28103 D50 2.87532 -0.00000 -0.00004 0.00006 0.00002 2.87534 D51 2.29910 0.00000 -0.00038 0.00020 -0.00018 2.29892 D52 -0.82774 0.00000 -0.00037 0.00021 -0.00016 -0.82790 D53 0.06216 -0.00000 0.00028 -0.00013 0.00015 0.06230 D54 3.06677 -0.00000 0.00034 -0.00017 0.00017 3.06694 D55 -2.48446 0.00000 -0.00007 0.00001 -0.00006 -2.48452 D56 0.52015 0.00000 -0.00000 -0.00003 -0.00003 0.52012 D57 1.22928 0.00000 0.00024 -0.00013 0.00011 1.22938 D58 -2.04929 -0.00000 0.00030 -0.00017 0.00013 -2.04916 D59 -0.20645 -0.00000 0.00014 -0.00006 0.00008 -0.20637 D60 -2.55863 -0.00000 0.00021 -0.00006 0.00015 -2.55848 D61 2.32176 0.00000 -0.00017 0.00009 -0.00008 2.32168 D62 -0.03042 0.00000 -0.00011 0.00010 -0.00001 -0.03043 D63 3.13388 -0.00000 0.00004 0.00000 0.00004 3.13392 D64 -0.21007 -0.00000 0.00003 -0.00000 0.00003 -0.21004 D65 -0.02257 -0.00000 0.00004 -0.00002 0.00002 -0.02255 D66 2.91667 -0.00000 0.00003 -0.00002 0.00001 2.91667 D67 -2.83363 -0.00000 0.00005 -0.00005 -0.00000 -2.83363 D68 0.50814 0.00000 0.00007 -0.00007 0.00001 0.50815 D69 0.50620 0.00000 0.00006 -0.00005 0.00002 0.50621 D70 -2.43522 0.00000 0.00008 -0.00006 0.00002 -2.43520 D71 -0.27044 0.00000 -0.00013 0.00006 -0.00007 -0.27050 D72 2.65594 0.00000 -0.00015 0.00008 -0.00007 2.65587 D73 2.74697 -0.00000 0.00017 -0.00006 0.00010 2.74707 D74 -0.25208 -0.00000 0.00010 -0.00002 0.00008 -0.25200 D75 -0.11774 0.00000 0.00072 -0.00009 0.00063 -0.11711 D76 3.01050 0.00000 0.00071 0.00007 0.00078 3.01128 D77 1.20205 0.00000 0.00060 -0.00006 0.00055 1.20259 D78 -1.95290 0.00000 0.00059 0.00010 0.00069 -1.95221 D79 -2.73459 0.00000 0.00050 -0.00007 0.00043 -2.73416 D80 0.39364 0.00000 0.00048 0.00009 0.00058 0.39422 D81 0.00918 -0.00000 0.00001 -0.00033 -0.00032 0.00886 D82 -3.13954 -0.00000 0.00008 -0.00019 -0.00011 -3.13965 D83 -3.12914 -0.00000 -0.00049 -0.00008 -0.00057 -3.12971 D84 0.00532 0.00000 -0.00041 0.00006 -0.00035 0.00497 D85 -3.03365 -0.00000 -0.00425 0.00002 -0.00424 -3.03788 D86 0.10903 -0.00000 -0.00419 0.00001 -0.00418 0.10485 D87 0.11538 -0.00000 -0.00433 -0.00013 -0.00446 0.11092 D88 -3.02513 -0.00000 -0.00427 -0.00014 -0.00441 -3.02954 D89 -3.13413 -0.00000 -0.00017 -0.00001 -0.00018 -3.13431 D90 0.01504 -0.00000 -0.00049 -0.00001 -0.00050 0.01454 D91 0.00638 -0.00000 -0.00023 -0.00000 -0.00024 0.00615 D92 -3.12763 -0.00000 -0.00055 -0.00001 -0.00055 -3.12819 D93 3.13553 0.00000 0.00013 0.00001 0.00014 3.13567 D94 -0.00478 0.00000 0.00011 0.00001 0.00012 -0.00467 D95 -0.00501 0.00000 0.00019 0.00001 0.00019 -0.00482 D96 3.13787 0.00000 0.00016 0.00000 0.00017 3.13804 D97 -0.00327 0.00000 0.00012 -0.00000 0.00012 -0.00315 D98 -3.14118 0.00000 -0.00004 0.00000 -0.00004 -3.14122 D99 3.13085 0.00000 0.00043 0.00000 0.00044 3.13129 D100 -0.00706 0.00000 0.00027 0.00000 0.00027 -0.00678 D101 -0.00128 0.00000 0.00003 0.00000 0.00003 -0.00124 D102 -3.14083 0.00000 -0.00006 0.00000 -0.00005 -3.14088 D103 3.13665 0.00000 0.00020 0.00000 0.00020 3.13685 D104 -0.00290 0.00000 0.00011 0.00000 0.00011 -0.00279 D105 0.00263 -0.00000 -0.00008 -0.00000 -0.00008 0.00255 D106 -3.14024 -0.00000 -0.00006 -0.00000 -0.00006 -3.14030 D107 -3.14101 -0.00000 0.00001 -0.00000 0.00001 -3.14100 D108 -0.00069 -0.00000 0.00003 -0.00001 0.00003 -0.00067 D109 0.00055 -0.00000 -0.00003 -0.00000 -0.00004 0.00052 D110 3.14085 0.00000 -0.00001 -0.00000 -0.00001 3.14083 D111 -3.13976 -0.00000 -0.00005 -0.00000 -0.00005 -3.13981 D112 0.00054 0.00000 -0.00003 0.00000 -0.00003 0.00051 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.013822 0.000006 NO RMS Displacement 0.002373 0.000004 NO Predicted change in Energy=-1.934419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.633590 5.305439 7.292341 2 9 0 -1.110045 7.930327 3.834970 3 9 0 3.893836 9.619277 3.886028 4 8 0 3.110298 5.624564 4.903207 5 1 0 3.253691 5.387170 3.965467 6 7 0 5.260616 7.453826 0.952929 7 7 0 4.350243 6.050531 2.459264 8 7 0 4.952091 7.085214 3.084348 9 7 0 2.052576 7.542703 8.479421 10 7 0 -0.384958 9.409186 15.450692 11 6 0 4.558540 6.317539 1.182592 12 6 0 5.486321 7.911057 2.172878 13 6 0 4.938385 7.169958 4.536726 14 6 0 3.537330 6.926205 5.063392 15 6 0 2.419478 8.006712 4.925815 16 6 0 1.063181 7.513520 4.591037 17 6 0 0.119243 8.366478 4.149667 18 6 0 0.350484 9.797270 4.252655 19 6 0 1.638971 10.183451 4.201211 20 6 0 2.662423 9.345634 4.365063 21 6 0 3.072453 7.577706 6.296159 22 6 0 2.290796 6.919048 7.363384 23 6 0 0.998036 5.526700 8.868751 24 6 0 1.319468 6.766385 9.350235 25 6 0 0.952314 7.318329 10.668068 26 6 0 0.315826 6.528981 11.635378 27 6 0 -0.031565 7.061877 12.866412 28 6 0 0.260517 8.402314 13.146605 29 6 0 0.900309 9.200342 12.192079 30 6 0 1.241936 8.656739 10.962785 31 6 0 -0.097094 8.959918 14.422913 32 1 0 4.191031 5.670728 0.399187 33 1 0 6.014509 8.814363 2.441673 34 1 0 0.831777 6.463072 4.717027 35 1 0 -0.480222 10.434654 4.550462 36 1 0 3.700556 8.370553 6.690080 37 1 0 0.428822 4.740729 9.343016 38 1 0 0.093277 5.486987 11.433250 39 1 0 -0.523513 6.447585 13.611936 40 1 0 1.124573 10.237185 12.416108 41 1 0 1.737011 9.265253 10.215549 42 1 0 5.326551 8.143991 4.823441 43 1 0 5.581335 6.386503 4.946800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135269 0.000000 3 F 5.943137 5.281476 0.000000 4 O 2.826742 4.926355 4.195989 0.000000 5 H 3.701283 5.052413 4.280985 0.977892 0.000000 6 N 7.613083 7.008462 3.893628 4.855385 4.168237 7 N 5.594104 5.936408 3.870389 2.773403 1.977656 8 N 5.646880 6.166616 2.860782 2.972195 2.558180 9 N 2.567111 5.632349 5.366717 4.193726 5.144393 10 N 9.352752 11.731913 12.332626 11.738383 12.701448 11 C 6.848993 6.462898 4.318782 4.052233 3.211325 12 C 6.916768 6.802571 2.896362 4.281148 3.816807 13 C 4.689511 6.136296 2.741105 2.421663 2.518504 14 C 3.349525 4.910742 2.960730 1.379233 1.911680 15 C 3.676268 3.695039 2.419763 2.480398 2.912075 16 C 3.535256 2.338435 3.597757 2.802908 3.116254 17 C 4.641078 1.341794 3.985795 4.127024 4.328392 18 C 5.573383 2.406883 3.566712 5.044925 5.287729 19 C 5.774956 3.573205 2.345643 4.841596 5.066281 20 C 5.094176 4.063940 1.349345 3.786364 4.022277 21 C 2.868084 4.865705 3.263651 2.399274 3.203658 22 C 1.743761 5.003810 4.685401 2.898232 3.849631 23 C 1.714046 5.963252 7.068407 4.494081 5.399041 24 C 2.543219 6.138032 6.680113 4.928173 5.885506 25 C 3.988909 7.163734 7.742285 6.384306 7.345105 26 C 4.700588 8.052530 9.077693 7.345010 8.292304 27 C 6.076848 9.136972 10.128986 8.680427 9.634540 28 C 6.763754 9.423786 10.021990 9.153729 10.116495 29 C 6.302016 8.688828 8.838958 8.414149 9.367808 30 C 4.985656 7.540904 7.618368 7.028752 7.981209 31 C 8.197289 10.686003 11.286639 10.584742 11.547747 32 H 7.361352 6.709084 5.276118 4.632095 3.698292 33 H 7.418489 7.313144 2.689109 4.966730 4.657222 34 H 2.935177 2.588732 4.475309 2.435040 2.754647 35 H 6.188291 2.679601 4.498744 6.012756 6.305666 36 H 3.745663 5.611358 3.075611 3.328930 4.064945 37 H 2.444510 6.548299 8.098473 5.261500 6.108666 38 H 4.421838 8.071664 9.406414 7.194637 8.109622 39 H 6.774575 9.906140 11.142975 9.472271 10.413746 40 H 7.129812 9.162480 8.989599 9.036762 9.973421 41 H 4.923004 7.113335 6.696272 6.584946 7.510218 42 H 5.271698 6.515558 2.260064 3.356434 3.554283 43 H 4.717516 6.956589 3.797857 2.586208 2.716543 6 7 8 9 10 6 N 0.000000 7 N 2.251013 0.000000 8 N 2.184951 1.350377 0.000000 9 N 8.182145 6.614237 6.141929 0.000000 10 N 15.680596 14.229543 13.667896 7.617346 0.000000 11 C 1.355288 1.320823 2.088273 7.811824 15.413472 12 C 1.322226 2.198692 1.340968 7.190185 14.595090 13 C 3.609435 2.432051 1.454912 4.900170 12.347744 14 C 4.488208 2.865155 2.437919 3.775422 11.377413 15 C 4.915442 3.693016 3.264090 3.602504 10.982023 16 C 5.554984 4.182053 4.192514 4.012391 11.118578 17 C 6.122564 5.111011 5.112041 4.812811 11.360221 18 C 6.363122 5.766487 5.467630 5.083871 11.228870 19 C 5.578395 5.240839 4.671532 5.044571 11.456291 20 C 4.687451 4.163953 3.462991 4.533257 11.497032 21 C 5.775251 4.322820 3.753841 2.409980 9.955575 22 C 7.085179 5.389437 5.041850 1.300474 8.874964 23 C 9.194762 7.252117 7.177940 2.308225 7.765843 24 C 9.301611 7.561978 7.249754 1.377837 6.863311 25 C 10.628441 8.974279 8.577025 2.459898 5.388272 26 C 11.807667 10.035262 9.742918 3.742191 4.831491 27 C 13.041928 11.337186 10.978439 4.880628 3.509024 28 C 13.213113 11.682293 11.180099 5.072772 2.596006 29 C 12.181177 10.795880 10.190263 4.226028 3.509144 30 C 10.853295 9.421452 8.848994 2.839949 4.832626 31 C 14.574424 13.090921 12.552762 6.477243 1.158032 32 H 2.151761 2.100837 3.128909 8.565480 16.169834 33 H 2.153085 3.226276 2.128784 7.332696 14.510051 34 H 5.896155 4.200868 4.475454 4.100190 11.196946 35 H 7.401676 6.850331 6.548150 5.496832 10.948774 36 H 6.015736 4.868716 4.027374 2.569613 9.722062 37 H 10.054884 8.029892 8.070161 3.351631 7.730487 38 H 11.849345 9.948455 9.791147 4.097552 5.634909 39 H 13.954180 12.177571 11.883556 5.846215 3.488739 40 H 12.500337 11.272611 10.567240 4.859931 3.488978 41 H 10.074383 8.793370 8.120550 2.465948 5.650681 42 H 3.932117 3.305311 2.070187 4.944354 12.130973 43 H 4.146450 2.795764 2.086353 5.125265 12.452510 11 12 13 14 15 11 C 0.000000 12 C 2.093023 0.000000 13 C 3.481539 2.537171 0.000000 14 C 4.058812 3.622647 1.516492 0.000000 15 C 4.630401 4.122297 2.682618 1.560775 0.000000 16 C 5.026470 5.056648 3.890782 2.586401 1.481505 17 C 5.719182 5.737651 4.980522 3.820026 2.454163 18 C 6.264308 5.853212 5.294554 4.365352 2.817797 19 C 5.707996 4.907138 4.481053 3.867399 2.423310 20 C 4.784636 3.852023 3.153258 2.665852 1.471794 21 C 5.472207 4.789502 2.596838 1.469789 1.577424 22 C 6.611102 6.175501 3.881067 2.616077 2.672324 23 C 8.507623 8.406222 6.082194 4.784076 4.870083 24 C 8.797922 8.377791 6.035668 4.829231 4.724820 25 C 10.197093 9.647632 7.314652 6.184534 5.966566 26 C 11.282998 10.871202 8.495278 7.329861 7.185212 27 C 12.575164 12.063160 9.700296 8.581522 8.363815 28 C 12.882425 12.164416 9.875786 8.846170 8.508760 29 C 11.954163 11.094059 8.890047 7.933710 7.518724 30 C 10.588857 9.789449 7.560984 6.562501 6.184994 31 C 14.281568 13.503258 11.238180 10.244299 9.870999 32 H 1.080347 3.137328 4.463793 4.874254 5.393105 33 H 3.152660 1.080368 2.872518 4.071237 4.443817 34 H 5.138305 5.498558 4.170902 2.766673 2.224233 35 H 7.326821 6.900804 6.326115 5.358455 3.800533 36 H 5.939986 4.879058 2.758728 2.181490 2.210469 37 H 9.280809 9.329531 7.024082 5.723138 5.843032 38 H 11.211796 10.987062 8.594737 7.382949 7.355742 39 H 13.428804 13.004303 10.616665 9.476134 9.302730 40 H 12.383362 11.373631 9.275651 8.417031 7.921886 41 H 9.911829 8.976398 6.847487 5.937761 5.480052 42 H 4.145064 2.665571 1.087023 2.177588 2.912112 43 H 3.901298 3.166691 1.093319 2.117269 3.552866 16 17 18 19 20 16 C 0.000000 17 C 1.346612 0.000000 18 C 2.416186 1.453013 0.000000 19 C 2.758991 2.369308 1.346099 0.000000 20 C 2.442392 2.733662 2.358320 1.332756 0.000000 21 C 2.636045 3.735109 4.063433 3.637799 2.650062 22 C 3.089716 4.139888 4.661074 4.591355 3.875095 23 C 4.717047 5.577308 6.321822 6.624354 6.134953 24 C 4.824299 5.571960 6.009202 6.187962 5.771308 25 C 6.081175 6.654485 6.903975 7.106382 6.838298 26 C 7.151964 7.710441 8.073878 8.388844 8.142330 27 C 8.359682 8.815121 9.045725 9.360589 9.205762 28 C 8.638979 8.998118 9.003129 9.224568 9.152840 29 C 7.787665 8.123163 7.980794 8.084930 8.024234 30 C 6.475962 6.911097 6.864499 6.943153 6.783974 31 C 10.005203 10.292645 10.214482 10.440027 10.436669 32 H 5.545352 6.157323 6.828423 6.429079 5.618696 33 H 5.552261 6.154024 6.027183 4.910774 3.901046 34 H 1.082987 2.110107 3.400612 3.841724 3.432828 35 H 3.304053 2.190285 1.088586 2.162420 3.331150 36 H 3.477964 4.390845 4.381729 3.705564 2.726575 37 H 5.538239 6.341353 7.175411 7.584579 7.139618 38 H 7.201627 7.832159 8.378881 8.760613 8.452748 39 H 9.221195 9.676250 9.978998 10.353491 10.200664 40 H 8.285763 8.534886 8.211864 8.231162 8.244949 41 H 5.929397 6.341915 6.145047 6.084814 5.923769 42 H 4.315996 5.255428 5.274502 4.259672 2.958316 43 H 4.670166 5.864313 6.283070 5.524033 4.197013 21 22 23 24 25 21 C 0.000000 22 C 1.477764 0.000000 23 C 3.889481 2.424044 0.000000 24 C 3.613665 2.216835 1.368198 0.000000 25 C 4.865783 3.587742 2.539600 1.475170 0.000000 26 C 6.099677 4.722561 3.020630 2.507097 1.401383 27 C 7.284862 5.974703 4.404332 3.778373 2.422086 28 C 7.450876 6.306167 5.207027 4.267325 2.792266 29 C 6.489454 5.518518 4.954766 3.765092 2.422249 30 C 5.127621 4.132235 3.773807 2.485914 1.400744 31 C 8.831798 7.726844 6.620802 5.705287 4.230240 32 H 6.297782 7.325929 9.052594 9.464015 10.892832 33 H 5.004206 6.456121 8.790965 8.600340 9.774329 34 H 2.959172 3.056118 4.259254 4.668667 6.013392 35 H 4.881711 5.286828 6.702303 6.303403 7.013468 36 H 1.085492 2.132516 4.487507 3.913995 4.948171 37 H 4.931588 3.482953 1.080130 2.212823 2.945136 38 H 6.295736 4.841869 2.719710 2.734842 2.162698 39 H 8.229747 6.869280 5.065664 4.654064 3.406262 40 H 6.951319 6.156308 5.898172 4.635085 3.406617 41 H 4.471334 3.734461 4.041872 2.677209 2.147332 42 H 2.751460 4.143380 6.476942 6.200513 7.346790 43 H 3.087754 4.117175 6.093241 6.139874 7.418156 26 27 28 29 30 26 C 0.000000 27 C 1.385678 0.000000 28 C 2.407538 1.400211 0.000000 29 C 2.790647 2.428199 1.399037 0.000000 30 C 2.416075 2.790911 2.407693 1.386858 0.000000 31 C 3.721601 2.455514 1.437975 2.455451 3.722554 32 H 11.916618 13.236212 13.616429 12.742029 11.366751 33 H 11.055413 12.177906 12.160336 11.017006 9.767889 34 H 6.937876 8.216836 8.668608 7.960762 6.632488 35 H 8.129206 8.985095 8.864128 7.862804 6.873477 36 H 6.269270 7.334059 7.315845 6.229118 4.937886 37 H 2.909559 4.244290 5.282312 5.312966 4.315083 38 H 1.084498 2.133030 3.385659 3.875066 3.404128 39 H 2.148930 1.084054 2.156896 3.408950 3.874942 40 H 3.874841 3.409107 2.155683 1.084217 2.150286 41 H 3.394534 3.874248 3.393492 2.147313 1.083397 42 H 8.609187 9.724698 9.747127 8.660503 7.391788 43 H 8.513692 9.730417 9.980550 9.073244 7.757347 31 32 33 34 35 31 C 0.000000 32 H 15.029028 0.000000 33 H 13.450762 4.168844 0.000000 34 H 10.064853 5.527761 6.129153 0.000000 35 H 9.989340 7.858033 7.018110 4.185994 0.000000 36 H 8.635172 6.863305 4.858015 3.970052 5.130047 37 H 6.624462 9.747368 9.768466 4.952637 7.497713 38 H 4.586456 11.771826 11.268579 6.826842 8.495945 39 H 2.674198 14.050166 13.157589 8.997580 9.899944 40 H 2.674163 13.215978 11.199342 8.579365 8.030115 41 H 4.599900 10.737960 8.884449 6.237420 6.194903 42 H 11.055836 5.194271 2.568172 4.799980 6.248221 43 H 11.343004 4.808956 3.515367 4.755730 7.299800 36 37 38 39 40 36 H 0.000000 37 H 5.560389 0.000000 38 H 6.620051 2.244676 0.000000 39 H 8.333826 4.695101 2.459645 0.000000 40 H 6.550374 6.335534 4.959231 4.302007 0.000000 41 H 4.133392 4.789988 4.296505 4.958293 2.482377 42 H 2.485866 7.483080 8.839479 10.692927 8.926739 43 H 3.242346 6.970199 8.544117 10.599881 9.512152 41 42 43 41 H 0.000000 42 H 6.573952 0.000000 43 H 7.129217 1.780139 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276604 0.0637670 0.0618827 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.2960700439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.003575 -0.002504 0.001696 Rot= 1.000000 0.000051 -0.000015 -0.000135 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1686 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2340 1825. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364788 A.U. after 7 cycles NFock= 7 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 0.000020214 0.000014446 0.000001290 2 9 -0.000005394 0.000002054 -0.000002946 3 9 -0.000001722 0.000003988 -0.000000985 4 8 0.000000661 0.000019579 0.000019514 5 1 -0.000000749 -0.000006825 -0.000033670 6 7 -0.000032739 -0.000026429 0.000038576 7 7 0.000001599 0.000015398 -0.000005197 8 7 -0.000003176 -0.000002467 0.000018373 9 7 -0.000000251 -0.000007009 -0.000005485 10 7 -0.000000471 -0.000013271 -0.000010358 11 6 0.000003910 -0.000004467 -0.000052632 12 6 0.000025289 0.000019121 0.000014464 13 6 -0.000000251 0.000006645 0.000007368 14 6 0.000009502 -0.000026639 -0.000010417 15 6 -0.000014494 0.000018212 0.000045134 16 6 0.000004305 -0.000017093 -0.000003986 17 6 0.000015899 0.000012146 0.000002781 18 6 0.000001631 0.000013834 -0.000003009 19 6 -0.000015602 -0.000048705 0.000018604 20 6 0.000016232 0.000034332 -0.000026839 21 6 -0.000005838 0.000012202 -0.000021644 22 6 -0.000011529 -0.000006510 -0.000003905 23 6 -0.000014509 0.000001660 0.000013802 24 6 0.000003647 -0.000004465 -0.000006152 25 6 -0.000000080 -0.000007740 0.000002052 26 6 -0.000004733 0.000006078 0.000014085 27 6 0.000006991 -0.000012144 -0.000023310 28 6 -0.000004194 0.000002308 0.000007873 29 6 -0.000001363 -0.000017311 -0.000006237 30 6 0.000002295 0.000008711 0.000005039 31 6 0.000004883 0.000011488 0.000011700 32 1 -0.000001658 -0.000000471 -0.000004470 33 1 0.000002045 0.000004737 -0.000004213 34 1 -0.000003570 0.000001441 0.000003314 35 1 0.000000693 0.000005684 -0.000001107 36 1 0.000004921 -0.000001937 0.000003064 37 1 -0.000002553 -0.000004772 -0.000002011 38 1 -0.000002006 -0.000006398 -0.000004710 39 1 -0.000001997 -0.000003814 0.000002936 40 1 0.000000581 0.000001735 0.000002702 41 1 0.000000284 -0.000001668 0.000000264 42 1 -0.000000615 0.000003329 -0.000001060 43 1 0.000003911 0.000001006 0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052632 RMS 0.000013661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039202 RMS 0.000007603 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= -2.33D-08 DEPred=-1.93D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.94D-03 DXMaxT set to 3.28D-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 --- 0.00016 0.00138 0.00301 0.00945 0.01195 Eigenvalues --- 0.01333 0.01453 0.01546 0.01724 0.01788 Eigenvalues --- 0.01802 0.01865 0.01874 0.02048 0.02076 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02341 0.02383 Eigenvalues --- 0.02403 0.02492 0.02518 0.02543 0.02609 Eigenvalues --- 0.03000 0.03291 0.04354 0.04742 0.05611 Eigenvalues --- 0.05846 0.05946 0.06448 0.06918 0.06977 Eigenvalues --- 0.08499 0.08957 0.09242 0.11004 0.12707 Eigenvalues --- 0.12878 0.15182 0.15812 0.15980 0.15994 Eigenvalues --- 0.16000 0.16004 0.16021 0.16045 0.16071 Eigenvalues --- 0.16509 0.17451 0.17916 0.20421 0.21225 Eigenvalues --- 0.22013 0.22405 0.22783 0.23027 0.23672 Eigenvalues --- 0.23811 0.24136 0.24250 0.24593 0.24808 Eigenvalues --- 0.24989 0.25140 0.26012 0.26562 0.27481 Eigenvalues --- 0.29689 0.30219 0.30638 0.31258 0.33219 Eigenvalues --- 0.33379 0.34401 0.34441 0.34889 0.34954 Eigenvalues --- 0.35075 0.35223 0.35287 0.35314 0.35401 Eigenvalues --- 0.35440 0.35537 0.35657 0.35858 0.35886 Eigenvalues --- 0.35973 0.36035 0.39785 0.40256 0.41907 Eigenvalues --- 0.42499 0.45573 0.45768 0.46356 0.46702 Eigenvalues --- 0.46971 0.47703 0.48339 0.49308 0.50346 Eigenvalues --- 0.50933 0.51750 0.52071 0.52734 0.54643 Eigenvalues --- 0.55375 0.56481 0.58461 0.60064 0.61379 Eigenvalues --- 0.64466 0.89558 1.30220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.51622623D-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: 2.00453 -1.00453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00244627 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000414 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 3.29523 -0.00001 0.00001 -0.00002 -0.00000 3.29523 R2 3.23908 0.00001 -0.00002 0.00001 -0.00001 3.23907 R3 2.53562 0.00001 0.00001 0.00000 0.00001 2.53564 R4 2.54989 -0.00000 -0.00001 -0.00000 -0.00002 2.54988 R5 1.84795 0.00003 -0.00002 0.00003 0.00001 1.84796 R6 2.60637 -0.00001 0.00002 -0.00000 0.00002 2.60639 R7 2.56112 -0.00002 0.00002 -0.00002 -0.00000 2.56112 R8 2.49864 0.00001 0.00001 -0.00000 0.00001 2.49865 R9 2.55184 0.00002 -0.00002 0.00001 -0.00001 2.55183 R10 2.49599 0.00001 -0.00001 0.00001 0.00000 2.49600 R11 2.53406 -0.00000 -0.00001 0.00000 -0.00001 2.53405 R12 2.74939 -0.00001 -0.00000 0.00000 -0.00000 2.74939 R13 2.45754 -0.00001 -0.00001 -0.00000 -0.00002 2.45752 R14 2.60373 0.00000 0.00000 -0.00000 -0.00000 2.60373 R15 2.18836 -0.00001 0.00000 -0.00000 -0.00000 2.18836 R16 2.04156 0.00001 -0.00000 0.00000 0.00000 2.04156 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86575 -0.00001 -0.00001 -0.00000 -0.00002 2.86573 R19 2.05418 0.00000 0.00000 0.00000 0.00000 2.05418 R20 2.06607 0.00000 0.00001 0.00001 0.00001 2.06609 R21 2.94944 0.00001 -0.00005 0.00001 -0.00005 2.94939 R22 2.77750 0.00000 -0.00000 0.00001 0.00001 2.77751 R23 2.79964 0.00001 -0.00002 0.00003 0.00001 2.79965 R24 2.78129 0.00002 -0.00001 0.00003 0.00002 2.78131 R25 2.98090 -0.00001 0.00008 -0.00004 0.00004 2.98094 R26 2.54473 0.00000 -0.00001 -0.00000 -0.00001 2.54472 R27 2.04655 0.00000 0.00001 0.00000 0.00001 2.04656 R28 2.74580 -0.00001 -0.00001 0.00001 -0.00000 2.74579 R29 2.54376 -0.00002 0.00002 -0.00003 -0.00001 2.54375 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51854 -0.00002 0.00002 -0.00002 -0.00000 2.51854 R32 2.79257 0.00000 -0.00001 0.00000 -0.00000 2.79257 R33 2.05128 0.00000 0.00000 0.00000 0.00001 2.05129 R34 2.58552 -0.00000 0.00001 -0.00000 0.00000 2.58552 R35 2.04115 0.00000 -0.00001 0.00000 -0.00000 2.04115 R36 2.78767 -0.00000 0.00002 -0.00000 0.00002 2.78768 R37 2.64823 -0.00000 0.00000 -0.00000 0.00000 2.64823 R38 2.64702 0.00000 -0.00002 -0.00000 -0.00002 2.64700 R39 2.61855 -0.00001 0.00001 -0.00001 -0.00000 2.61855 R40 2.04940 0.00001 -0.00001 0.00001 -0.00000 2.04940 R41 2.64602 0.00001 -0.00001 0.00000 -0.00001 2.64601 R42 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R43 2.64380 -0.00000 -0.00002 -0.00000 -0.00002 2.64378 R44 2.71738 0.00000 0.00001 0.00000 0.00002 2.71740 R45 2.62078 -0.00001 0.00002 -0.00000 0.00002 2.62080 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.04732 0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55362 0.00001 -0.00002 0.00000 -0.00002 1.55361 A2 1.87033 0.00000 0.00002 -0.00000 0.00002 1.87035 A3 1.79467 0.00004 -0.00005 0.00003 -0.00001 1.79465 A4 1.79491 0.00002 -0.00003 0.00003 -0.00000 1.79491 A5 1.91219 -0.00001 0.00002 -0.00002 0.00000 1.91219 A6 2.09731 0.00001 -0.00002 0.00004 0.00002 2.09733 A7 2.27366 -0.00000 -0.00000 -0.00002 -0.00002 2.27364 A8 1.94942 0.00000 0.00002 0.00000 0.00003 1.94945 A9 1.99871 -0.00003 0.00004 -0.00003 0.00001 1.99872 A10 2.15952 0.00002 -0.00004 0.00002 -0.00003 2.15950 A11 2.12495 0.00002 -0.00000 0.00002 0.00002 2.12497 A12 1.92427 -0.00002 0.00002 -0.00001 0.00001 1.92428 A13 2.21697 0.00000 -0.00001 -0.00001 -0.00002 2.21695 A14 2.14193 0.00001 -0.00001 0.00002 0.00001 2.14194 A15 1.92413 -0.00001 -0.00002 0.00001 -0.00001 1.92412 A16 1.88823 0.00000 0.00000 -0.00001 -0.00001 1.88822 A17 1.90407 0.00000 -0.00001 0.00000 -0.00001 1.90406 A18 1.96312 0.00001 0.00000 -0.00000 -0.00000 1.96312 A19 1.87325 0.00000 0.00002 0.00001 0.00003 1.87328 A20 1.91046 -0.00000 0.00000 -0.00000 0.00000 1.91047 A21 1.97948 -0.00001 -0.00003 -0.00000 -0.00003 1.97945 A22 2.00573 -0.00001 0.00000 0.00000 0.00000 2.00574 A23 2.00183 0.00000 -0.00002 0.00001 -0.00000 2.00183 A24 2.11742 0.00001 -0.00002 0.00004 0.00002 2.11744 A25 2.10860 0.00000 0.00005 -0.00004 0.00002 2.10862 A26 2.03213 -0.00001 0.00007 -0.00002 0.00005 2.03218 A27 2.14736 0.00001 0.00001 0.00002 0.00003 2.14740 A28 1.94751 0.00000 0.00002 -0.00002 0.00001 1.94752 A29 2.07686 -0.00000 -0.00004 -0.00002 -0.00006 2.07679 A30 2.10606 0.00001 -0.00008 0.00004 -0.00003 2.10603 A31 2.10010 -0.00000 -0.00002 0.00000 -0.00001 2.10009 A32 2.08544 0.00000 -0.00001 0.00000 -0.00001 2.08543 A33 2.09755 0.00000 0.00003 -0.00000 0.00002 2.09758 A34 2.10968 0.00000 -0.00002 0.00000 -0.00001 2.10967 A35 2.07431 -0.00000 0.00002 -0.00001 0.00001 2.07432 A36 2.08167 0.00000 -0.00001 0.00001 0.00000 2.08167 A37 2.01765 -0.00001 0.00005 -0.00005 0.00000 2.01765 A38 2.06520 0.00001 -0.00001 0.00003 0.00002 2.06522 A39 2.18086 0.00000 -0.00005 0.00001 -0.00003 2.18083 A40 2.15317 0.00003 -0.00008 0.00009 0.00000 2.15318 A41 2.06053 0.00002 -0.00003 0.00005 0.00002 2.06055 A42 2.12901 0.00001 -0.00001 0.00001 0.00000 2.12902 A43 2.08514 -0.00002 0.00004 -0.00007 -0.00003 2.08511 A44 2.18396 -0.00001 0.00002 -0.00002 0.00000 2.18396 A45 2.03210 0.00000 0.00002 0.00001 0.00003 2.03213 A46 2.12898 -0.00001 -0.00009 -0.00001 -0.00010 2.12888 A47 1.93493 0.00001 -0.00005 0.00003 -0.00002 1.93491 A48 1.94931 0.00000 0.00005 -0.00000 0.00005 1.94936 A49 1.99291 -0.00001 0.00000 -0.00000 -0.00000 1.99291 A50 2.19245 0.00000 -0.00000 -0.00000 -0.00000 2.19244 A51 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A52 1.93211 -0.00001 0.00005 -0.00001 0.00003 1.93214 A53 2.10052 0.00000 -0.00009 -0.00000 -0.00009 2.10043 A54 2.25055 0.00001 0.00005 0.00001 0.00006 2.25061 A55 1.99665 0.00000 -0.00005 0.00000 -0.00004 1.99661 A56 2.07856 -0.00000 -0.00002 -0.00001 -0.00002 2.07853 A57 2.20796 -0.00000 0.00007 0.00000 0.00007 2.20803 A58 2.11639 -0.00000 0.00004 0.00000 0.00005 2.11644 A59 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A60 2.07931 0.00000 -0.00004 0.00000 -0.00004 2.07927 A61 2.10653 -0.00000 0.00002 -0.00000 0.00002 2.10655 A62 2.10104 -0.00000 0.00004 -0.00001 0.00004 2.10107 A63 2.07560 0.00000 -0.00006 0.00001 -0.00006 2.07554 A64 2.08706 0.00000 0.00001 0.00001 0.00002 2.08708 A65 2.10228 0.00000 -0.00001 0.00000 -0.00000 2.10228 A66 2.09384 -0.00000 -0.00000 -0.00001 -0.00001 2.09382 A67 2.10010 -0.00000 -0.00002 -0.00001 -0.00003 2.10006 A68 2.09088 0.00001 0.00001 0.00001 0.00001 2.09089 A69 2.09221 -0.00000 0.00001 0.00000 0.00002 2.09223 A70 2.08728 0.00000 0.00000 0.00001 0.00001 2.08729 A71 2.09336 -0.00000 -0.00000 -0.00001 -0.00001 2.09335 A72 2.10254 -0.00000 -0.00000 -0.00000 -0.00000 2.10254 A73 2.10608 -0.00000 0.00003 -0.00001 0.00002 2.10611 A74 2.07835 0.00000 -0.00001 -0.00000 -0.00002 2.07834 A75 2.09875 0.00000 -0.00001 0.00001 -0.00001 2.09874 A76 3.14181 -0.00001 0.00006 -0.00003 0.00004 3.14185 A77 3.14163 -0.00000 0.00001 -0.00001 0.00001 3.14164 D1 0.00855 0.00001 -0.00021 0.00029 0.00008 0.00863 D2 3.13763 0.00000 -0.00007 0.00016 0.00009 3.13772 D3 -0.00943 -0.00001 0.00029 -0.00029 0.00000 -0.00942 D4 3.12944 -0.00000 0.00051 -0.00011 0.00040 3.12984 D5 -0.89748 -0.00000 0.00008 -0.00013 -0.00006 -0.89753 D6 1.64498 0.00000 0.00000 -0.00007 -0.00006 1.64492 D7 2.86463 -0.00001 0.00005 -0.00008 -0.00003 2.86460 D8 -0.00682 0.00000 -0.00008 0.00011 0.00003 -0.00679 D9 3.13453 0.00000 -0.00002 0.00003 0.00002 3.13455 D10 0.00560 -0.00000 0.00008 -0.00014 -0.00006 0.00554 D11 -3.13130 0.00000 0.00005 0.00001 0.00006 -3.13125 D12 -0.00128 -0.00000 -0.00000 -0.00005 -0.00005 -0.00133 D13 3.13386 -0.00000 -0.00002 -0.00003 -0.00005 3.13380 D14 0.00511 -0.00000 0.00005 -0.00004 0.00001 0.00513 D15 -3.13624 0.00000 -0.00001 0.00004 0.00003 -3.13622 D16 -0.00291 0.00000 -0.00005 0.00012 0.00007 -0.00283 D17 3.13424 -0.00000 -0.00002 -0.00001 -0.00004 3.13420 D18 -3.13719 0.00001 -0.00003 0.00010 0.00008 -3.13711 D19 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D20 -0.82897 0.00000 -0.00018 0.00022 0.00003 -0.82893 D21 -2.98226 0.00000 -0.00018 0.00022 0.00005 -2.98221 D22 1.22393 0.00000 -0.00017 0.00023 0.00006 1.22399 D23 2.30465 0.00000 -0.00021 0.00024 0.00003 2.30468 D24 0.15136 0.00000 -0.00020 0.00024 0.00004 0.15140 D25 -1.92563 0.00000 -0.00020 0.00025 0.00005 -1.92558 D26 -0.00511 -0.00000 0.00007 -0.00020 -0.00013 -0.00524 D27 -3.13493 -0.00000 -0.00006 -0.00008 -0.00014 -3.13507 D28 -0.00247 -0.00000 0.00017 -0.00003 0.00013 -0.00233 D29 -3.13770 0.00000 -0.00003 0.00004 0.00001 -3.13769 D30 1.20805 -0.00000 0.00003 -0.00003 0.00000 1.20805 D31 -1.29172 -0.00000 0.00010 -0.00008 0.00002 -1.29170 D32 -2.59606 0.00000 0.00003 -0.00006 -0.00003 -2.59609 D33 -2.96608 -0.00000 0.00002 -0.00004 -0.00002 -2.96610 D34 0.81734 -0.00000 0.00009 -0.00010 -0.00000 0.81733 D35 -0.48700 0.00000 0.00002 -0.00007 -0.00005 -0.48706 D36 -0.86379 -0.00000 0.00004 -0.00004 0.00000 -0.86379 D37 2.91963 -0.00000 0.00011 -0.00010 0.00002 2.91964 D38 1.61529 0.00000 0.00004 -0.00007 -0.00003 1.61526 D39 -0.04040 0.00000 0.00009 0.00002 0.00011 -0.04030 D40 -2.56099 0.00001 -0.00011 0.00006 -0.00005 -2.56104 D41 2.45047 0.00000 -0.00000 0.00008 0.00008 2.45055 D42 -0.07011 0.00001 -0.00020 0.00012 -0.00008 -0.07019 D43 0.07455 0.00000 -0.00016 0.00000 -0.00016 0.07440 D44 2.66966 0.00000 0.00006 -0.00003 0.00004 2.66970 D45 -2.39668 0.00000 -0.00015 0.00004 -0.00011 -2.39679 D46 0.19843 0.00000 0.00007 0.00001 0.00008 0.19851 D47 -2.87040 -0.00000 -0.00017 -0.00004 -0.00021 -2.87062 D48 0.28596 0.00000 -0.00015 -0.00001 -0.00016 0.28580 D49 -0.28103 -0.00000 -0.00001 -0.00006 -0.00007 -0.28110 D50 2.87534 -0.00000 0.00002 -0.00003 -0.00001 2.87533 D51 2.29892 0.00000 -0.00018 -0.00004 -0.00022 2.29870 D52 -0.82790 0.00000 -0.00016 -0.00001 -0.00016 -0.82806 D53 0.06230 -0.00000 0.00015 0.00009 0.00024 0.06254 D54 3.06694 -0.00001 0.00017 0.00004 0.00021 3.06715 D55 -2.48452 0.00000 -0.00006 0.00013 0.00008 -2.48444 D56 0.52012 0.00000 -0.00003 0.00008 0.00005 0.52017 D57 1.22938 0.00000 0.00011 0.00014 0.00024 1.22963 D58 -2.04916 -0.00000 0.00013 0.00008 0.00021 -2.04895 D59 -0.20637 -0.00000 0.00008 0.00000 0.00008 -0.20629 D60 -2.55848 -0.00000 0.00015 -0.00002 0.00014 -2.55835 D61 2.32168 0.00000 -0.00008 0.00001 -0.00007 2.32161 D62 -0.03043 -0.00000 -0.00001 -0.00001 -0.00002 -0.03045 D63 3.13392 -0.00000 0.00004 0.00002 0.00006 3.13398 D64 -0.21004 -0.00000 0.00003 0.00001 0.00004 -0.21001 D65 -0.02255 -0.00000 0.00002 -0.00001 0.00001 -0.02254 D66 2.91667 -0.00000 0.00001 -0.00002 -0.00002 2.91665 D67 -2.83363 -0.00000 -0.00000 -0.00001 -0.00001 -2.83364 D68 0.50815 -0.00000 0.00001 0.00004 0.00004 0.50819 D69 0.50621 -0.00000 0.00002 -0.00000 0.00001 0.50623 D70 -2.43520 -0.00000 0.00002 0.00004 0.00007 -2.43513 D71 -0.27050 0.00000 -0.00007 0.00004 -0.00003 -0.27053 D72 2.65587 0.00000 -0.00007 -0.00001 -0.00008 2.65580 D73 2.74707 -0.00000 0.00010 -0.00013 -0.00003 2.74704 D74 -0.25200 -0.00000 0.00008 -0.00008 -0.00000 -0.25200 D75 -0.11711 0.00000 0.00064 0.00021 0.00085 -0.11626 D76 3.01128 0.00000 0.00078 0.00008 0.00086 3.01214 D77 1.20259 0.00000 0.00055 0.00021 0.00076 1.20335 D78 -1.95221 0.00000 0.00069 0.00007 0.00077 -1.95144 D79 -2.73416 0.00000 0.00043 0.00024 0.00067 -2.73349 D80 0.39422 0.00000 0.00058 0.00010 0.00068 0.39490 D81 0.00886 0.00000 -0.00032 0.00025 -0.00008 0.00878 D82 -3.13965 0.00000 -0.00011 0.00017 0.00006 -3.13959 D83 -3.12971 0.00000 -0.00057 0.00005 -0.00052 -3.13023 D84 0.00497 -0.00000 -0.00035 -0.00003 -0.00039 0.00458 D85 -3.03788 -0.00000 -0.00426 -0.00005 -0.00431 -3.04219 D86 0.10485 -0.00000 -0.00420 -0.00005 -0.00426 0.10059 D87 0.11092 -0.00000 -0.00448 0.00003 -0.00445 0.10647 D88 -3.02954 -0.00000 -0.00443 0.00003 -0.00439 -3.03394 D89 -3.13431 -0.00000 -0.00018 -0.00001 -0.00019 -3.13451 D90 0.01454 -0.00000 -0.00050 -0.00001 -0.00051 0.01403 D91 0.00615 -0.00000 -0.00024 -0.00001 -0.00025 0.00590 D92 -3.12819 -0.00000 -0.00056 -0.00001 -0.00057 -3.12875 D93 3.13567 0.00000 0.00014 0.00001 0.00015 3.13581 D94 -0.00467 0.00000 0.00012 0.00000 0.00012 -0.00455 D95 -0.00482 0.00000 0.00019 0.00001 0.00020 -0.00461 D96 3.13804 0.00000 0.00017 0.00000 0.00017 3.13821 D97 -0.00315 0.00000 0.00012 0.00001 0.00013 -0.00302 D98 -3.14122 0.00000 -0.00004 0.00001 -0.00003 -3.14126 D99 3.13129 0.00000 0.00044 0.00000 0.00044 3.13173 D100 -0.00678 0.00000 0.00027 0.00001 0.00028 -0.00650 D101 -0.00124 0.00000 0.00003 0.00000 0.00004 -0.00121 D102 -3.14088 0.00000 -0.00005 0.00000 -0.00005 -3.14093 D103 3.13685 0.00000 0.00020 0.00000 0.00020 3.13705 D104 -0.00279 0.00000 0.00011 0.00000 0.00012 -0.00267 D105 0.00255 -0.00000 -0.00008 -0.00001 -0.00008 0.00247 D106 -3.14030 -0.00000 -0.00006 -0.00000 -0.00006 -3.14036 D107 -3.14100 -0.00000 0.00001 -0.00001 0.00000 -3.14100 D108 -0.00067 -0.00000 0.00003 -0.00001 0.00002 -0.00065 D109 0.00052 -0.00000 -0.00004 0.00000 -0.00004 0.00048 D110 3.14083 0.00000 -0.00001 0.00001 -0.00001 3.14082 D111 -3.13981 -0.00000 -0.00005 -0.00000 -0.00006 -3.13987 D112 0.00051 0.00000 -0.00003 0.00000 -0.00003 0.00048 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.014211 0.000006 NO RMS Displacement 0.002446 0.000004 NO Predicted change in Energy=-2.258194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.636250 5.304491 7.293192 2 9 0 -1.110461 7.928604 3.836871 3 9 0 3.892764 9.619559 3.885613 4 8 0 3.111369 5.624509 4.903304 5 1 0 3.254522 5.387151 3.965512 6 7 0 5.259552 7.454587 0.952290 7 7 0 4.350268 6.050935 2.458958 8 7 0 4.951923 7.085854 3.083824 9 7 0 2.053013 7.542634 8.479379 10 7 0 -0.386320 9.410234 15.449693 11 6 0 4.558002 6.318030 1.182211 12 6 0 5.485548 7.911875 2.172169 13 6 0 4.938661 7.170653 4.536202 14 6 0 3.537884 6.926350 5.063322 15 6 0 2.419540 8.006353 4.926054 16 6 0 1.063296 7.512619 4.591841 17 6 0 0.118813 8.365233 4.150989 18 6 0 0.349532 9.796107 4.253977 19 6 0 1.637834 10.182812 4.201935 20 6 0 2.661708 9.345407 4.365249 21 6 0 3.073124 7.577670 6.296235 22 6 0 2.291952 6.918736 7.363642 23 6 0 1.000192 5.525896 8.869372 24 6 0 1.320370 6.766092 9.350383 25 6 0 0.952534 7.318328 10.667912 26 6 0 0.311907 6.530367 11.633620 27 6 0 -0.035848 7.063511 12.864443 28 6 0 0.259886 8.402851 13.146026 29 6 0 0.903638 9.199531 12.193051 30 6 0 1.245646 8.655674 10.963965 31 6 0 -0.098144 8.960721 14.422111 32 1 0 4.190459 5.671097 0.398921 33 1 0 6.013454 8.815409 2.440760 34 1 0 0.832388 6.462065 4.717884 35 1 0 -0.481258 10.433145 4.552290 36 1 0 3.700971 8.370831 6.689939 37 1 0 0.431935 4.739429 9.343956 38 1 0 0.086085 5.489302 11.430336 39 1 0 -0.531033 6.450278 13.608698 40 1 0 1.130672 10.235547 12.418111 41 1 0 1.743768 9.263173 10.217931 42 1 0 5.326513 8.144866 4.822740 43 1 0 5.582090 6.387485 4.946088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.135810 0.000000 3 F 5.943338 5.281473 0.000000 4 O 2.826651 4.926458 4.196034 0.000000 5 H 3.701228 5.052584 4.281006 0.977898 0.000000 6 N 7.613033 7.008749 3.893532 4.855346 4.168207 7 N 5.594005 5.936652 3.870366 2.773362 1.977618 8 N 5.646744 6.166831 2.860830 2.972150 2.558151 9 N 2.567102 5.631112 5.366656 4.193762 5.144388 10 N 9.352883 11.729332 12.332166 11.738478 12.701470 11 C 6.848940 6.463176 4.318683 4.052191 3.211287 12 C 6.916677 6.802856 2.896383 4.281106 3.816777 13 C 4.689293 6.136402 2.741224 2.421636 2.518510 14 C 3.349471 4.910784 2.960796 1.379243 1.911704 15 C 3.676539 3.695033 2.419781 2.480389 2.912053 16 C 3.535732 2.338428 3.597755 2.802958 3.116307 17 C 4.641573 1.341800 3.985783 4.127098 4.328515 18 C 5.573786 2.406891 3.566700 5.044958 5.287823 19 C 5.775283 3.573213 2.345639 4.841627 5.066353 20 C 5.094449 4.063960 1.349337 3.786394 4.022314 21 C 2.868078 4.865594 3.263774 2.399283 3.203677 22 C 1.743758 5.003435 4.685481 2.898229 3.849621 23 C 1.714040 5.962711 7.068444 4.494050 5.398990 24 C 2.543244 6.136708 6.680060 4.928225 5.885512 25 C 3.988952 7.161808 7.742106 6.384379 7.345118 26 C 4.700635 8.047826 9.077294 7.345388 8.292515 27 C 6.076915 9.132372 10.128513 8.680751 9.634712 28 C 6.763865 9.421418 10.021648 9.153830 10.116527 29 C 6.302116 8.688935 8.838825 8.413993 9.367673 30 C 4.985737 7.541574 7.618358 7.028549 7.981050 31 C 8.197416 10.683509 11.286240 10.584847 11.547780 32 H 7.361342 6.709366 5.275983 4.632070 3.698267 33 H 7.418393 7.313393 2.689161 4.966695 4.657202 34 H 2.935709 2.588741 4.475304 2.435085 2.754675 35 H 6.188657 2.679636 4.498716 6.012750 6.305744 36 H 3.745588 5.611189 3.075768 3.328961 4.064992 37 H 2.444443 6.548115 8.098551 5.261381 6.108535 38 H 4.421892 8.064901 9.405992 7.195330 8.110057 39 H 6.774626 9.899989 11.142383 9.472743 10.414014 40 H 7.129917 9.164188 8.989556 9.036435 9.973169 41 H 4.923090 7.116574 6.696525 6.584487 7.509904 42 H 5.271518 6.515622 2.260213 3.356419 3.554290 43 H 4.717142 6.956698 3.797992 2.586199 2.716574 6 7 8 9 10 6 N 0.000000 7 N 2.251019 0.000000 8 N 2.184957 1.350372 0.000000 9 N 8.182098 6.614229 6.142015 0.000000 10 N 15.680406 14.229524 13.668003 7.617319 0.000000 11 C 1.355285 1.320824 2.088267 7.811741 15.413276 12 C 1.322230 2.198684 1.340963 7.190239 14.595087 13 C 3.609435 2.432061 1.454912 4.900406 12.348094 14 C 4.488180 2.865141 2.437901 3.775460 11.377423 15 C 4.915376 3.692958 3.264061 3.602152 10.981380 16 C 5.555021 4.182092 4.192572 4.011657 11.117341 17 C 6.122757 5.111180 5.112202 4.811731 11.358164 18 C 6.363344 5.766654 5.467791 5.082717 11.226506 19 C 5.578552 5.240961 4.671671 5.043753 11.454525 20 C 4.687460 4.163980 3.463050 4.532832 11.496068 21 C 5.775237 4.322813 3.753845 2.409974 9.955493 22 C 7.085141 5.389403 5.041846 1.300465 8.874960 23 C 9.194682 7.252040 7.177897 2.308193 7.766024 24 C 9.301567 7.561975 7.249840 1.377835 6.863371 25 C 10.628372 8.974286 8.577153 2.459887 5.388323 26 C 11.807802 10.035569 9.743579 3.742375 4.831518 27 C 13.041993 11.337435 10.979019 4.880746 3.509054 28 C 13.212988 11.682301 11.180233 5.072757 2.596013 29 C 12.180867 10.795624 10.189910 4.225841 3.509146 30 C 10.853003 9.421172 8.848584 2.839695 4.832642 31 C 14.574273 13.090923 12.552890 6.477230 1.158029 32 H 2.151747 2.100849 3.128908 8.565345 16.169532 33 H 2.153079 3.226273 2.128788 7.332801 14.510109 34 H 5.896149 4.200863 4.475470 4.099561 11.195922 35 H 7.401939 6.850507 6.548298 5.495418 10.945718 36 H 6.015753 4.868748 4.027420 2.569781 9.722119 37 H 10.054752 8.029731 8.070022 3.351618 7.730847 38 H 11.849749 9.949086 9.792325 4.097941 5.634900 39 H 13.954360 12.177983 11.884432 5.846404 3.488775 40 H 12.499857 11.272156 10.566524 4.859640 3.488968 41 H 10.073918 8.792836 8.119634 2.465451 5.650685 42 H 3.932092 3.305309 2.070182 4.944643 12.131354 43 H 4.146464 2.795795 2.086350 5.125710 12.453299 11 12 13 14 15 11 C 0.000000 12 C 2.093012 0.000000 13 C 3.481541 2.537154 0.000000 14 C 4.058783 3.622626 1.516481 0.000000 15 C 4.630315 4.122283 2.682602 1.560750 0.000000 16 C 5.026489 5.056731 3.890821 2.586424 1.481509 17 C 5.719361 5.737866 4.980597 3.820050 2.454153 18 C 6.264502 5.853453 5.294598 4.365333 2.817772 19 C 5.708122 4.907342 4.481104 3.867392 2.423301 20 C 4.784629 3.852101 3.153299 2.665863 1.471806 21 C 5.472184 4.789509 2.596845 1.469794 1.577446 22 C 6.611045 6.175498 3.881101 2.616080 2.672270 23 C 8.507522 8.406179 6.082197 4.784053 4.870007 24 C 8.797844 8.377845 6.035895 4.829280 4.724522 25 C 10.196986 9.647702 7.314976 6.184587 5.966105 26 C 11.283012 10.871715 8.496479 7.330249 7.184156 27 C 12.575124 12.063592 9.701382 8.581833 8.362768 28 C 12.882280 12.164462 9.876149 8.846210 8.508187 29 C 11.953913 11.093694 8.889606 7.933451 7.518702 30 C 10.588626 9.789059 7.560408 6.562203 6.185144 31 C 14.281403 13.503288 11.238547 10.244330 9.870392 32 H 1.080349 3.137316 4.463807 4.874233 5.393006 33 H 3.152648 1.080370 2.872504 4.071218 4.443813 34 H 5.138281 5.498592 4.170921 2.766694 2.224233 35 H 7.327056 6.901054 6.326107 5.358383 3.800480 36 H 5.939996 4.879098 2.758783 2.181514 2.210475 37 H 9.280651 9.329413 7.023954 5.723056 5.843049 38 H 11.211998 10.988026 8.596715 7.383691 7.354335 39 H 13.428825 13.004987 10.618223 9.476612 9.301373 40 H 12.383012 11.372938 9.274634 8.416554 7.922209 41 H 9.911509 8.975589 6.846022 5.937136 5.480896 42 H 4.145044 2.665540 1.087025 2.177580 2.912104 43 H 3.901327 3.166657 1.093326 2.117286 3.552867 16 17 18 19 20 16 C 0.000000 17 C 1.346607 0.000000 18 C 2.416181 1.453010 0.000000 19 C 2.758995 2.369307 1.346095 0.000000 20 C 2.442412 2.733672 2.358319 1.332755 0.000000 21 C 2.636019 3.735008 4.063278 3.637707 2.650068 22 C 3.089526 4.139569 4.660717 4.591128 3.875024 23 C 4.716812 5.576898 6.321386 6.624079 6.134853 24 C 4.823599 5.570879 6.008067 6.187187 5.770928 25 C 6.080185 6.652923 6.902287 7.105193 6.837681 26 C 7.149549 7.706737 8.070044 8.386202 8.140960 27 C 8.357377 8.811508 9.041887 9.357900 9.204355 28 C 8.637827 8.996221 9.000985 9.223002 9.152005 29 C 7.787782 8.123224 7.980717 8.084790 8.024125 30 C 6.476402 6.911638 6.864950 6.943415 6.784100 31 C 10.004007 10.290657 10.212210 10.438349 10.435767 32 H 5.545352 6.157490 6.828608 6.429182 5.618664 33 H 5.552339 6.154213 6.027399 4.910965 3.901123 34 H 1.082991 2.110120 3.400617 3.841732 3.432845 35 H 3.304041 2.190294 1.088586 2.162398 3.331125 36 H 3.477912 4.390690 4.381491 3.705398 2.726545 37 H 5.538212 6.341246 7.175282 7.584523 7.139639 38 H 7.198178 7.826937 8.373656 8.757097 8.450966 39 H 9.218142 9.671484 9.974004 10.350023 10.198858 40 H 8.286699 8.536231 8.213183 8.231983 8.245302 41 H 5.931304 6.344648 6.147899 6.086803 5.924800 42 H 4.316024 5.255468 5.274507 4.259691 2.958341 43 H 4.670216 5.864390 6.283104 5.524077 4.197060 21 22 23 24 25 21 C 0.000000 22 C 1.477763 0.000000 23 C 3.889455 2.424019 0.000000 24 C 3.613672 2.216847 1.368200 0.000000 25 C 4.865771 3.587745 2.539652 1.475179 0.000000 26 C 6.099906 4.722724 3.020558 2.507137 1.401384 27 C 7.285014 5.974816 4.404342 3.778413 2.422102 28 C 7.450830 6.306176 5.207177 4.267378 2.792311 29 C 6.489187 5.518391 4.954973 3.765110 2.422264 30 C 5.127326 4.132074 3.774001 2.485911 1.400734 31 C 8.831741 7.726852 6.620973 5.705349 4.230294 32 H 6.297759 7.325863 9.052481 9.463883 10.892644 33 H 5.004220 6.456137 8.790946 8.600443 9.774466 34 H 2.959166 3.055964 4.259040 4.668041 6.012525 35 H 4.881466 5.286348 6.701715 6.301971 7.011325 36 H 1.085495 2.132555 4.487515 3.914130 4.948327 37 H 4.931541 3.482914 1.080128 2.212854 2.945268 38 H 6.296244 4.842224 2.719461 2.734933 2.162721 39 H 8.230011 6.869455 5.065604 4.654103 3.406274 40 H 6.950885 6.156092 5.898423 4.635090 3.406625 41 H 4.470772 3.734147 4.042122 2.677185 2.147313 42 H 2.751483 4.143445 6.476981 6.200786 7.347169 43 H 3.087774 4.117257 6.093298 6.140310 7.418796 26 27 28 29 30 26 C 0.000000 27 C 1.385677 0.000000 28 C 2.407545 1.400207 0.000000 29 C 2.790617 2.428164 1.399027 0.000000 30 C 2.416038 2.790883 2.407703 1.386868 0.000000 31 C 3.721619 2.455528 1.437984 2.455464 3.722580 32 H 11.916374 13.235925 13.616187 12.741842 11.366608 33 H 11.056117 12.178520 12.160447 11.016576 9.767421 34 H 6.935631 8.214742 8.667640 7.960963 6.632966 35 H 8.124410 8.980240 8.861359 7.862632 6.873949 36 H 6.270012 7.334672 7.315952 6.228649 4.937313 37 H 2.909369 4.244291 5.282613 5.313413 4.315499 38 H 1.084498 2.132994 3.385641 3.875038 3.404115 39 H 2.148928 1.084056 2.156886 3.408919 3.874916 40 H 3.874811 3.409076 2.155668 1.084217 2.150293 41 H 3.394500 3.874219 3.393494 2.147317 1.083396 42 H 8.610515 9.725905 9.747531 8.660002 7.391146 43 H 8.515770 9.732347 9.981309 9.072706 7.756563 31 32 33 34 35 31 C 0.000000 32 H 15.028759 0.000000 33 H 13.450856 4.168827 0.000000 34 H 10.063856 5.527722 6.129190 0.000000 35 H 9.986400 7.858277 7.018327 4.185997 0.000000 36 H 8.635261 6.863313 4.858060 3.970032 5.129690 37 H 6.624798 9.747213 9.768371 4.952614 7.497493 38 H 4.586437 11.771621 11.269834 6.823507 8.489463 39 H 2.674203 14.049833 13.158533 8.994755 9.893646 40 H 2.674171 13.215802 11.198476 8.580305 8.031719 41 H 4.599918 10.737889 8.883417 6.239177 6.198311 42 H 11.056240 5.194259 2.568140 4.799997 6.248165 43 H 11.343792 4.809010 3.515332 4.755766 7.299770 36 37 38 39 40 36 H 0.000000 37 H 5.560350 0.000000 38 H 6.621328 2.243860 0.000000 39 H 8.334723 4.694926 2.459587 0.000000 40 H 6.549470 6.336086 4.959204 4.301980 0.000000 41 H 4.132027 4.790511 4.296503 4.958266 2.482376 42 H 2.485936 7.483000 8.841631 10.694649 8.925564 43 H 3.242420 6.970038 8.547413 10.602595 9.510722 41 42 43 41 H 0.000000 42 H 6.572272 0.000000 43 H 7.127035 1.780148 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3276858 0.0637705 0.0618879 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3224207283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.003996 -0.002784 0.001888 Rot= 1.000000 0.000057 -0.000017 -0.000150 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 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2842 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2856 552. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364792 A.U. after 7 cycles NFock= 7 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 0.000012960 0.000019609 -0.000001528 2 9 -0.000001949 0.000005496 -0.000003690 3 9 0.000004613 0.000000596 -0.000001804 4 8 -0.000000975 0.000018369 0.000017845 5 1 -0.000000373 -0.000003311 -0.000028562 6 7 -0.000026966 -0.000030661 0.000046518 7 7 -0.000003319 0.000014652 -0.000008952 8 7 0.000004962 -0.000000707 0.000019568 9 7 0.000000936 -0.000002106 -0.000007824 10 7 -0.000002551 -0.000012325 -0.000004810 11 6 0.000001522 -0.000007392 -0.000058807 12 6 0.000017700 0.000032683 0.000007294 13 6 0.000007543 0.000008167 0.000005698 14 6 0.000005660 -0.000035924 -0.000006440 15 6 -0.000009800 0.000026495 0.000048726 16 6 0.000010126 -0.000018578 -0.000003478 17 6 0.000007612 0.000005941 0.000002040 18 6 0.000001374 0.000021316 -0.000000160 19 6 -0.000013655 -0.000052518 0.000018937 20 6 0.000009235 0.000028854 -0.000027181 21 6 -0.000005168 0.000013757 -0.000031330 22 6 -0.000005592 -0.000006473 -0.000002722 23 6 -0.000012023 -0.000007918 0.000019600 24 6 -0.000001226 -0.000005963 -0.000007737 25 6 -0.000002252 -0.000012621 0.000000424 26 6 -0.000008190 0.000000665 0.000019861 27 6 0.000005102 -0.000021000 -0.000025633 28 6 -0.000005763 0.000006275 0.000013667 29 6 0.000002638 -0.000014451 -0.000012970 30 6 0.000004086 0.000022544 0.000011012 31 6 0.000009401 0.000008677 -0.000001590 32 1 -0.000001806 -0.000001691 -0.000001644 33 1 0.000002848 0.000002192 -0.000002492 34 1 -0.000003251 0.000002937 0.000004369 35 1 -0.000001701 0.000003764 -0.000002968 36 1 0.000004779 -0.000005137 0.000003661 37 1 -0.000001373 -0.000004090 -0.000001775 38 1 -0.000001750 -0.000004284 -0.000003540 39 1 -0.000001945 -0.000004358 0.000002162 40 1 0.000000686 0.000002260 0.000002022 41 1 -0.000001099 -0.000002226 0.000002721 42 1 -0.000000533 0.000003768 -0.000001208 43 1 -0.000000522 0.000004716 0.000002721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058807 RMS 0.000014733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044355 RMS 0.000007934 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= -3.61D-08 DEPred=-2.26D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 9.04D-03 DXMaxT set to 3.28D-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 --- 0.00012 0.00135 0.00262 0.00932 0.01148 Eigenvalues --- 0.01334 0.01454 0.01544 0.01710 0.01787 Eigenvalues --- 0.01799 0.01865 0.01875 0.02046 0.02075 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02340 0.02383 Eigenvalues --- 0.02424 0.02483 0.02518 0.02556 0.02588 Eigenvalues --- 0.02996 0.03286 0.04590 0.04951 0.05626 Eigenvalues --- 0.05851 0.05922 0.06454 0.06893 0.07045 Eigenvalues --- 0.08549 0.08990 0.09340 0.10817 0.12407 Eigenvalues --- 0.12934 0.15159 0.15821 0.15894 0.15982 Eigenvalues --- 0.15994 0.16000 0.16005 0.16072 0.16099 Eigenvalues --- 0.16534 0.17377 0.17784 0.20432 0.21167 Eigenvalues --- 0.22005 0.22419 0.22777 0.22907 0.23659 Eigenvalues --- 0.23805 0.24079 0.24263 0.24596 0.24828 Eigenvalues --- 0.24990 0.25155 0.26020 0.26842 0.27568 Eigenvalues --- 0.29873 0.30158 0.30713 0.31423 0.33259 Eigenvalues --- 0.33348 0.34401 0.34422 0.34944 0.34962 Eigenvalues --- 0.35100 0.35234 0.35269 0.35346 0.35389 Eigenvalues --- 0.35441 0.35489 0.35656 0.35864 0.35897 Eigenvalues --- 0.35996 0.36078 0.38794 0.40509 0.41924 Eigenvalues --- 0.42492 0.43737 0.45746 0.46078 0.46698 Eigenvalues --- 0.46839 0.47679 0.48227 0.49112 0.50337 Eigenvalues --- 0.50851 0.51713 0.52060 0.53348 0.54340 Eigenvalues --- 0.55331 0.56627 0.58412 0.61076 0.61828 Eigenvalues --- 0.64713 0.84124 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.88139238D-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)= 0.00548436 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 -0.00001 -0.00001 -0.00001 -0.00001 3.29521 R2 3.23907 0.00001 -0.00002 0.00001 -0.00001 3.23905 R3 2.53564 0.00000 0.00002 -0.00000 0.00002 2.53565 R4 2.54988 0.00000 -0.00003 0.00000 -0.00003 2.54985 R5 1.84796 0.00003 0.00002 0.00001 0.00003 1.84799 R6 2.60639 -0.00001 0.00004 -0.00001 0.00003 2.60642 R7 2.56112 -0.00002 -0.00001 -0.00001 -0.00002 2.56110 R8 2.49865 0.00001 0.00002 -0.00000 0.00001 2.49866 R9 2.55183 0.00003 -0.00002 0.00001 -0.00000 2.55183 R10 2.49600 0.00001 0.00000 0.00000 0.00001 2.49600 R11 2.53405 -0.00000 -0.00002 0.00000 -0.00002 2.53404 R12 2.74939 -0.00000 -0.00000 0.00001 0.00001 2.74939 R13 2.45752 -0.00000 -0.00003 -0.00001 -0.00004 2.45749 R14 2.60373 0.00001 -0.00001 0.00002 0.00001 2.60374 R15 2.18836 -0.00001 -0.00001 0.00000 -0.00001 2.18835 R16 2.04156 0.00000 0.00001 0.00000 0.00001 2.04157 R17 2.04160 0.00000 0.00001 0.00000 0.00001 2.04161 R18 2.86573 -0.00000 -0.00004 0.00001 -0.00003 2.86570 R19 2.05418 0.00000 0.00001 0.00000 0.00001 2.05419 R20 2.06609 -0.00000 0.00002 -0.00000 0.00002 2.06611 R21 2.94939 0.00001 -0.00009 -0.00001 -0.00010 2.94929 R22 2.77751 -0.00000 0.00002 0.00001 0.00003 2.77754 R23 2.79965 0.00000 0.00002 0.00001 0.00003 2.79967 R24 2.78131 0.00001 0.00005 0.00002 0.00007 2.78138 R25 2.98094 -0.00002 0.00008 -0.00005 0.00003 2.98097 R26 2.54472 0.00001 -0.00002 0.00000 -0.00001 2.54471 R27 2.04656 -0.00000 0.00001 -0.00000 0.00001 2.04657 R28 2.74579 -0.00000 -0.00001 0.00001 0.00000 2.74580 R29 2.54375 -0.00002 -0.00001 -0.00003 -0.00004 2.54371 R30 2.05713 0.00000 -0.00000 0.00000 -0.00000 2.05713 R31 2.51854 -0.00002 -0.00000 -0.00003 -0.00003 2.51851 R32 2.79257 0.00001 -0.00001 0.00002 0.00002 2.79259 R33 2.05129 0.00000 0.00001 -0.00000 0.00001 2.05130 R34 2.58552 -0.00000 0.00001 0.00000 0.00001 2.58553 R35 2.04115 0.00000 -0.00001 -0.00000 -0.00001 2.04114 R36 2.78768 0.00000 0.00003 0.00001 0.00004 2.78773 R37 2.64823 0.00000 0.00001 0.00001 0.00002 2.64825 R38 2.64700 0.00002 -0.00003 0.00002 -0.00002 2.64699 R39 2.61855 -0.00002 -0.00000 -0.00002 -0.00002 2.61853 R40 2.04940 0.00000 -0.00000 -0.00000 -0.00000 2.04940 R41 2.64601 0.00002 -0.00002 0.00001 -0.00000 2.64601 R42 2.04857 0.00000 0.00001 0.00000 0.00001 2.04858 R43 2.64378 0.00000 -0.00004 0.00000 -0.00004 2.64374 R44 2.71740 -0.00001 0.00004 -0.00001 0.00002 2.71742 R45 2.62080 -0.00001 0.00004 -0.00001 0.00002 2.62083 R46 2.04887 0.00000 0.00000 0.00000 0.00001 2.04888 R47 2.04732 -0.00000 -0.00001 -0.00001 -0.00001 2.04731 A1 1.55361 0.00001 -0.00003 0.00002 -0.00001 1.55359 A2 1.87035 -0.00000 0.00004 -0.00005 -0.00001 1.87034 A3 1.79465 0.00004 -0.00003 0.00005 0.00002 1.79467 A4 1.79491 0.00002 -0.00001 0.00001 0.00001 1.79492 A5 1.91219 -0.00001 0.00000 0.00001 0.00001 1.91220 A6 2.09733 0.00001 0.00004 0.00001 0.00005 2.09738 A7 2.27364 0.00000 -0.00004 -0.00002 -0.00006 2.27358 A8 1.94945 0.00000 0.00005 0.00002 0.00007 1.94952 A9 1.99872 -0.00004 0.00002 -0.00004 -0.00002 1.99870 A10 2.15950 0.00002 -0.00005 0.00003 -0.00002 2.15948 A11 2.12497 0.00001 0.00003 0.00000 0.00004 2.12501 A12 1.92428 -0.00002 0.00002 -0.00003 -0.00002 1.92427 A13 2.21695 0.00001 -0.00005 0.00001 -0.00003 2.21692 A14 2.14194 0.00001 0.00003 0.00002 0.00005 2.14199 A15 1.92412 -0.00001 -0.00002 -0.00001 -0.00003 1.92409 A16 1.88822 0.00000 -0.00002 -0.00001 -0.00003 1.88820 A17 1.90406 0.00001 -0.00002 0.00002 -0.00000 1.90406 A18 1.96312 0.00001 -0.00000 -0.00000 -0.00000 1.96311 A19 1.87328 0.00000 0.00006 -0.00000 0.00005 1.87334 A20 1.91047 -0.00000 0.00001 0.00000 0.00001 1.91047 A21 1.97945 -0.00000 -0.00007 -0.00000 -0.00007 1.97938 A22 2.00574 -0.00001 0.00001 0.00000 0.00001 2.00575 A23 2.00183 0.00000 -0.00001 0.00004 0.00003 2.00186 A24 2.11744 0.00001 0.00004 -0.00001 0.00003 2.11747 A25 2.10862 0.00000 0.00003 -0.00002 0.00002 2.10863 A26 2.03218 -0.00001 0.00010 -0.00002 0.00008 2.03226 A27 2.14740 0.00000 0.00006 -0.00005 0.00001 2.14741 A28 1.94752 0.00000 0.00001 -0.00001 0.00001 1.94753 A29 2.07679 -0.00001 -0.00013 -0.00003 -0.00016 2.07664 A30 2.10603 0.00001 -0.00006 0.00009 0.00003 2.10606 A31 2.10009 -0.00000 -0.00003 0.00001 -0.00002 2.10006 A32 2.08543 0.00000 -0.00002 -0.00000 -0.00003 2.08540 A33 2.09758 0.00000 0.00005 -0.00000 0.00005 2.09762 A34 2.10967 0.00001 -0.00003 0.00002 -0.00001 2.10966 A35 2.07432 -0.00001 0.00001 -0.00000 0.00001 2.07433 A36 2.08167 0.00000 0.00000 -0.00001 -0.00000 2.08166 A37 2.01765 -0.00002 0.00001 -0.00005 -0.00004 2.01761 A38 2.06522 0.00001 0.00004 0.00003 0.00006 2.06528 A39 2.18083 0.00001 -0.00007 0.00004 -0.00003 2.18080 A40 2.15318 0.00003 0.00001 0.00009 0.00010 2.15327 A41 2.06055 0.00001 0.00004 0.00002 0.00006 2.06060 A42 2.12902 0.00001 0.00001 0.00003 0.00004 2.12906 A43 2.08511 -0.00002 -0.00006 -0.00006 -0.00012 2.08500 A44 2.18396 -0.00001 0.00000 -0.00000 0.00000 2.18396 A45 2.03213 0.00000 0.00006 -0.00001 0.00004 2.03218 A46 2.12888 -0.00001 -0.00020 -0.00005 -0.00024 2.12864 A47 1.93491 0.00001 -0.00004 0.00004 -0.00000 1.93490 A48 1.94936 0.00000 0.00011 0.00001 0.00011 1.94947 A49 1.99291 -0.00001 -0.00000 -0.00002 -0.00002 1.99289 A50 2.19244 -0.00000 -0.00001 0.00000 -0.00000 2.19244 A51 2.09776 0.00001 0.00001 0.00002 0.00002 2.09779 A52 1.93214 -0.00002 0.00007 -0.00001 0.00005 1.93220 A53 2.10043 0.00001 -0.00018 -0.00002 -0.00020 2.10022 A54 2.25061 0.00001 0.00012 0.00003 0.00015 2.25076 A55 1.99661 0.00001 -0.00009 -0.00000 -0.00009 1.99652 A56 2.07853 -0.00000 -0.00005 -0.00001 -0.00006 2.07847 A57 2.20803 -0.00000 0.00014 0.00002 0.00015 2.20818 A58 2.11644 -0.00000 0.00009 0.00001 0.00010 2.11654 A59 2.08748 -0.00000 -0.00001 -0.00001 -0.00001 2.08747 A60 2.07927 0.00000 -0.00008 -0.00001 -0.00009 2.07917 A61 2.10655 -0.00000 0.00005 0.00000 0.00005 2.10660 A62 2.10107 -0.00000 0.00007 0.00001 0.00009 2.10116 A63 2.07554 0.00000 -0.00011 -0.00002 -0.00013 2.07541 A64 2.08708 0.00000 0.00003 0.00000 0.00003 2.08711 A65 2.10228 0.00000 -0.00001 0.00000 -0.00000 2.10227 A66 2.09382 -0.00000 -0.00003 -0.00001 -0.00003 2.09379 A67 2.10006 0.00000 -0.00006 -0.00000 -0.00007 2.10000 A68 2.09089 0.00000 0.00003 -0.00000 0.00003 2.09092 A69 2.09223 -0.00000 0.00004 0.00000 0.00004 2.09227 A70 2.08729 0.00000 0.00003 0.00000 0.00003 2.08733 A71 2.09335 -0.00000 -0.00002 -0.00000 -0.00002 2.09333 A72 2.10254 -0.00000 -0.00001 -0.00000 -0.00001 2.10253 A73 2.10611 -0.00000 0.00004 0.00000 0.00004 2.10615 A74 2.07834 0.00000 -0.00003 -0.00000 -0.00003 2.07831 A75 2.09874 0.00000 -0.00001 -0.00000 -0.00001 2.09873 A76 3.14185 -0.00001 0.00007 -0.00007 0.00000 3.14186 A77 3.14164 -0.00000 0.00001 -0.00001 0.00001 3.14164 D1 0.00863 0.00000 0.00015 -0.00020 -0.00005 0.00858 D2 3.13772 0.00000 0.00017 -0.00013 0.00005 3.13776 D3 -0.00942 -0.00000 0.00001 0.00023 0.00023 -0.00919 D4 3.12984 0.00000 0.00080 0.00019 0.00099 3.13083 D5 -0.89753 -0.00000 -0.00011 -0.00010 -0.00021 -0.89774 D6 1.64492 0.00000 -0.00013 -0.00011 -0.00024 1.64468 D7 2.86460 -0.00001 -0.00007 -0.00012 -0.00019 2.86441 D8 -0.00679 0.00000 0.00006 -0.00003 0.00003 -0.00676 D9 3.13455 0.00000 0.00003 -0.00001 0.00003 3.13457 D10 0.00554 -0.00000 -0.00012 0.00007 -0.00005 0.00549 D11 -3.13125 -0.00000 0.00011 -0.00002 0.00009 -3.13116 D12 -0.00133 0.00000 -0.00010 0.00006 -0.00004 -0.00137 D13 3.13380 0.00000 -0.00011 0.00004 -0.00007 3.13373 D14 0.00513 -0.00000 0.00002 -0.00002 0.00001 0.00513 D15 -3.13622 -0.00000 0.00005 -0.00004 0.00001 -3.13621 D16 -0.00283 -0.00000 0.00015 -0.00009 0.00006 -0.00278 D17 3.13420 -0.00000 -0.00008 0.00000 -0.00007 3.13412 D18 -3.13711 0.00000 0.00016 -0.00006 0.00009 -3.13701 D19 -0.00007 0.00000 -0.00007 0.00003 -0.00004 -0.00011 D20 -0.82893 0.00001 0.00007 0.00018 0.00025 -0.82869 D21 -2.98221 0.00000 0.00010 0.00019 0.00029 -2.98192 D22 1.22399 0.00000 0.00011 0.00018 0.00030 1.22429 D23 2.30468 0.00000 0.00006 0.00015 0.00021 2.30489 D24 0.15140 0.00000 0.00008 0.00016 0.00025 0.15165 D25 -1.92558 -0.00000 0.00010 0.00016 0.00026 -1.92532 D26 -0.00524 -0.00000 -0.00026 0.00011 -0.00015 -0.00539 D27 -3.13507 -0.00000 -0.00028 0.00005 -0.00024 -3.13531 D28 -0.00233 0.00000 0.00027 0.00007 0.00034 -0.00200 D29 -3.13769 -0.00000 0.00002 -0.00005 -0.00003 -3.13772 D30 1.20805 -0.00000 0.00000 -0.00011 -0.00011 1.20794 D31 -1.29170 -0.00000 0.00003 -0.00010 -0.00006 -1.29177 D32 -2.59609 0.00000 -0.00007 -0.00005 -0.00012 -2.59621 D33 -2.96610 -0.00000 -0.00004 -0.00012 -0.00016 -2.96626 D34 0.81733 -0.00000 -0.00001 -0.00011 -0.00012 0.81721 D35 -0.48706 0.00000 -0.00011 -0.00007 -0.00018 -0.48723 D36 -0.86379 -0.00000 0.00000 -0.00012 -0.00012 -0.86391 D37 2.91964 -0.00000 0.00003 -0.00011 -0.00008 2.91957 D38 1.61526 0.00000 -0.00006 -0.00007 -0.00014 1.61512 D39 -0.04030 0.00000 0.00021 0.00006 0.00028 -0.04002 D40 -2.56104 0.00001 -0.00010 0.00019 0.00009 -2.56095 D41 2.45055 0.00000 0.00016 0.00005 0.00021 2.45076 D42 -0.07019 0.00001 -0.00016 0.00018 0.00002 -0.07017 D43 0.07440 0.00000 -0.00031 -0.00003 -0.00035 0.07405 D44 2.66970 0.00000 0.00007 -0.00004 0.00003 2.66973 D45 -2.39679 -0.00000 -0.00022 -0.00007 -0.00030 -2.39709 D46 0.19851 -0.00000 0.00016 -0.00008 0.00008 0.19859 D47 -2.87062 0.00000 -0.00043 0.00007 -0.00036 -2.87098 D48 0.28580 0.00000 -0.00032 0.00010 -0.00022 0.28559 D49 -0.28110 -0.00000 -0.00013 -0.00006 -0.00019 -0.28129 D50 2.87533 -0.00000 -0.00002 -0.00003 -0.00005 2.87527 D51 2.29870 0.00000 -0.00044 0.00007 -0.00037 2.29833 D52 -0.82806 0.00001 -0.00033 0.00010 -0.00023 -0.82829 D53 0.06254 -0.00000 0.00048 0.00001 0.00049 0.06303 D54 3.06715 -0.00001 0.00042 -0.00009 0.00033 3.06749 D55 -2.48444 0.00000 0.00015 0.00013 0.00029 -2.48416 D56 0.52017 0.00000 0.00009 0.00004 0.00013 0.52030 D57 1.22963 0.00000 0.00049 0.00005 0.00054 1.23016 D58 -2.04895 -0.00000 0.00043 -0.00004 0.00038 -2.04857 D59 -0.20629 -0.00000 0.00017 -0.00001 0.00015 -0.20614 D60 -2.55835 -0.00000 0.00027 -0.00003 0.00024 -2.55810 D61 2.32161 0.00000 -0.00015 0.00009 -0.00006 2.32155 D62 -0.03045 0.00000 -0.00004 0.00007 0.00003 -0.03041 D63 3.13398 -0.00000 0.00012 -0.00005 0.00007 3.13406 D64 -0.21001 -0.00000 0.00008 0.00001 0.00009 -0.20992 D65 -0.02254 -0.00000 0.00001 -0.00008 -0.00007 -0.02261 D66 2.91665 -0.00000 -0.00004 -0.00002 -0.00005 2.91660 D67 -2.83364 0.00000 -0.00002 0.00009 0.00007 -2.83357 D68 0.50819 -0.00000 0.00008 0.00004 0.00013 0.50832 D69 0.50623 -0.00000 0.00003 0.00003 0.00005 0.50628 D70 -2.43513 -0.00000 0.00013 -0.00002 0.00012 -2.43502 D71 -0.27053 0.00000 -0.00005 -0.00004 -0.00009 -0.27062 D72 2.65580 0.00000 -0.00016 0.00001 -0.00015 2.65565 D73 2.74704 -0.00001 -0.00006 -0.00009 -0.00015 2.74689 D74 -0.25200 -0.00000 -0.00000 0.00001 0.00001 -0.25200 D75 -0.11626 0.00000 0.00170 0.00027 0.00197 -0.11429 D76 3.01214 0.00000 0.00172 0.00034 0.00207 3.01420 D77 1.20335 0.00000 0.00151 0.00025 0.00176 1.20511 D78 -1.95144 0.00000 0.00153 0.00033 0.00186 -1.94958 D79 -2.73349 0.00000 0.00134 0.00028 0.00162 -2.73187 D80 0.39490 0.00000 0.00137 0.00035 0.00172 0.39663 D81 0.00878 0.00000 -0.00015 -0.00022 -0.00037 0.00841 D82 -3.13959 0.00000 0.00011 -0.00009 0.00003 -3.13957 D83 -3.13023 -0.00000 -0.00104 -0.00018 -0.00121 -3.13144 D84 0.00458 0.00000 -0.00077 -0.00005 -0.00082 0.00377 D85 -3.04219 -0.00000 -0.00862 -0.00112 -0.00975 -3.05194 D86 0.10059 -0.00000 -0.00851 -0.00113 -0.00964 0.09095 D87 0.10647 -0.00000 -0.00890 -0.00126 -0.01016 0.09631 D88 -3.03394 -0.00000 -0.00879 -0.00126 -0.01005 -3.04398 D89 -3.13451 -0.00000 -0.00039 -0.00007 -0.00046 -3.13497 D90 0.01403 -0.00000 -0.00102 -0.00016 -0.00118 0.01285 D91 0.00590 -0.00000 -0.00050 -0.00007 -0.00057 0.00533 D92 -3.12875 -0.00000 -0.00113 -0.00015 -0.00129 -3.13004 D93 3.13581 0.00000 0.00029 0.00006 0.00035 3.13617 D94 -0.00455 0.00000 0.00024 0.00005 0.00029 -0.00426 D95 -0.00461 0.00000 0.00040 0.00006 0.00046 -0.00416 D96 3.13821 0.00000 0.00034 0.00005 0.00039 3.13861 D97 -0.00302 0.00000 0.00026 0.00004 0.00030 -0.00272 D98 -3.14126 0.00000 -0.00007 -0.00000 -0.00007 -3.14133 D99 3.13173 0.00000 0.00089 0.00012 0.00101 3.13274 D100 -0.00650 0.00000 0.00056 0.00008 0.00064 -0.00587 D101 -0.00121 0.00000 0.00007 0.00001 0.00009 -0.00112 D102 -3.14093 0.00000 -0.00009 -0.00000 -0.00010 -3.14102 D103 3.13705 0.00000 0.00040 0.00005 0.00045 3.13750 D104 -0.00267 0.00000 0.00023 0.00004 0.00027 -0.00240 D105 0.00247 -0.00000 -0.00017 -0.00003 -0.00019 0.00228 D106 -3.14036 -0.00000 -0.00013 -0.00003 -0.00015 -3.14052 D107 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D108 -0.00065 -0.00000 0.00004 -0.00001 0.00003 -0.00061 D109 0.00048 -0.00000 -0.00007 -0.00001 -0.00008 0.00040 D110 3.14082 0.00000 -0.00002 -0.00000 -0.00002 3.14081 D111 -3.13987 0.00000 -0.00011 -0.00001 -0.00012 -3.13999 D112 0.00048 0.00000 -0.00006 -0.00000 -0.00006 0.00042 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.031819 0.000006 NO RMS Displacement 0.005484 0.000004 NO Predicted change in Energy=-4.941299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.642242 5.302382 7.295132 2 9 0 -1.111371 7.924789 3.841133 3 9 0 3.890386 9.620061 3.884462 4 8 0 3.113740 5.624439 4.903440 5 1 0 3.256271 5.387295 3.965481 6 7 0 5.257259 7.456153 0.950858 7 7 0 4.350145 6.051922 2.458267 8 7 0 4.951522 7.087304 3.082630 9 7 0 2.053892 7.542508 8.479275 10 7 0 -0.389439 9.412486 15.447483 11 6 0 4.556709 6.319105 1.181345 12 6 0 5.483891 7.913650 2.170547 13 6 0 4.939265 7.172267 4.535010 14 6 0 3.539115 6.926705 5.063161 15 6 0 2.419688 8.005607 4.926676 16 6 0 1.063551 7.510658 4.593762 17 6 0 0.117856 8.362480 4.153997 18 6 0 0.347435 9.793548 4.256871 19 6 0 1.635332 10.181327 4.203421 20 6 0 2.660156 9.344887 4.365590 21 6 0 3.074655 7.577607 6.296426 22 6 0 2.294552 6.918050 7.364244 23 6 0 1.005221 5.523990 8.870886 24 6 0 1.322382 6.765411 9.350744 25 6 0 0.952987 7.318315 10.667581 26 6 0 0.303111 6.533499 11.629678 27 6 0 -0.045460 7.067195 12.860018 28 6 0 0.258427 8.404044 13.144737 29 6 0 0.911018 9.197670 12.195259 30 6 0 1.253882 8.653252 10.966645 31 6 0 -0.100530 8.962503 14.420318 32 1 0 4.189045 5.671891 0.398338 33 1 0 6.011303 8.817622 2.438652 34 1 0 0.833730 6.459885 4.720020 35 1 0 -0.483524 10.429876 4.556228 36 1 0 3.701998 8.371402 6.689670 37 1 0 0.439256 4.736338 9.346233 38 1 0 0.069975 5.494565 11.423779 39 1 0 -0.547871 6.456372 13.601413 40 1 0 1.144226 10.231808 12.422643 41 1 0 1.758803 9.258447 10.223323 42 1 0 5.326381 8.146906 4.821113 43 1 0 5.583783 6.389777 4.944510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137072 0.000000 3 F 5.943834 5.281419 0.000000 4 O 2.826520 4.926628 4.196009 0.000000 5 H 3.701199 5.052785 4.280767 0.977916 0.000000 6 N 7.612942 7.009475 3.893183 4.855178 4.167982 7 N 5.593729 5.937011 3.870016 2.773141 1.977368 8 N 5.646455 6.167282 2.860734 2.971997 2.557993 9 N 2.567063 5.628267 5.366678 4.193908 5.144414 10 N 9.353155 11.723557 12.331400 11.738756 12.701564 11 C 6.848812 6.463730 4.318233 4.052001 3.211046 12 C 6.916527 6.803562 2.896308 4.280982 3.816614 13 C 4.688827 6.136607 2.741360 2.421581 2.518523 14 C 3.349365 4.910860 2.960892 1.379259 1.911724 15 C 3.677149 3.695038 2.419839 2.480365 2.911928 16 C 3.536773 2.338427 3.597733 2.803034 3.116317 17 C 4.642701 1.341811 3.985742 4.127209 4.328616 18 C 5.574776 2.406909 3.566691 5.044994 5.287845 19 C 5.776056 3.573177 2.345639 4.841586 5.066242 20 C 5.095116 4.064007 1.349321 3.786391 4.022186 21 C 2.868077 4.865369 3.264139 2.399334 3.203710 22 C 1.743751 5.002615 4.685769 2.898285 3.849637 23 C 1.714032 5.961729 7.068691 4.494059 5.398973 24 C 2.543287 6.133770 6.680112 4.928417 5.885592 25 C 3.989045 7.157499 7.741902 6.384622 7.345210 26 C 4.700767 8.037281 9.076550 7.346312 8.293060 27 C 6.077076 9.122057 10.127615 8.681544 9.635158 28 C 6.764106 9.416108 10.021103 9.154124 10.116649 29 C 6.302317 8.689172 8.838800 8.413714 9.367412 30 C 4.985896 7.543076 7.618607 7.028174 7.980748 31 C 8.197684 10.677912 11.285568 10.585139 11.547893 32 H 7.361284 6.709902 5.275443 4.631897 3.698049 33 H 7.418288 7.314135 2.689343 4.966636 4.657097 34 H 2.936785 2.588784 4.475266 2.435171 2.754721 35 H 6.189641 2.679741 4.498683 6.012743 6.305764 36 H 3.745406 5.610896 3.076334 3.329036 4.065068 37 H 2.444300 6.548038 8.098888 5.261178 6.108340 38 H 4.422069 8.049727 9.405134 7.196958 8.111116 39 H 6.774768 9.886196 11.141193 9.473872 10.414683 40 H 7.130121 9.168008 8.989780 9.035776 9.972644 41 H 4.923244 7.123825 6.697429 6.583542 7.509248 42 H 5.271145 6.515700 2.260438 3.356398 3.554281 43 H 4.716312 6.956924 3.798161 2.586223 2.716759 6 7 8 9 10 6 N 0.000000 7 N 2.251000 0.000000 8 N 2.184943 1.350370 0.000000 9 N 8.182058 6.614163 6.142251 0.000000 10 N 15.680069 14.229433 13.668282 7.617257 0.000000 11 C 1.355276 1.320827 2.088274 7.811567 15.412854 12 C 1.322235 2.198680 1.340955 7.190458 14.595189 13 C 3.609412 2.432097 1.454915 4.900988 12.348916 14 C 4.488137 2.865046 2.437866 3.775570 11.377468 15 C 4.915367 3.692776 3.264042 3.601281 10.979885 16 C 5.555260 4.182099 4.192740 4.009862 11.114467 17 C 6.123315 5.111404 5.112556 4.809222 11.353532 18 C 6.363922 5.766839 5.468109 5.080145 11.221319 19 C 5.578897 5.240970 4.671859 5.041972 11.450753 20 C 4.687500 4.163840 3.463095 4.531945 11.494040 21 C 5.775258 4.322737 3.753866 2.409983 9.955328 22 C 7.085105 5.389272 5.041861 1.300445 8.874951 23 C 9.194559 7.251821 7.177824 2.308135 7.766409 24 C 9.301530 7.561921 7.250071 1.377841 6.863495 25 C 10.628286 8.974257 8.577479 2.459866 5.388424 26 C 11.808135 10.036193 9.745073 3.742776 4.831545 27 C 13.042170 11.337925 10.980325 4.880995 3.509086 28 C 13.212778 11.682263 11.180561 5.072719 2.596021 29 C 12.180281 10.795014 10.189177 4.225430 3.509173 30 C 10.852467 9.420523 8.847735 2.839151 4.832686 31 C 14.573995 13.090861 12.553198 6.477184 1.158025 32 H 2.151732 2.100877 3.128927 8.565023 16.168838 33 H 2.153070 3.226287 2.128813 7.333221 14.510446 34 H 5.896333 4.200850 4.475591 4.097910 11.193411 35 H 7.402587 6.850713 6.548587 5.492328 10.939075 36 H 6.015853 4.868764 4.027525 2.570215 9.722294 37 H 10.054495 8.029315 8.069716 3.351605 7.731645 38 H 11.850647 9.950423 9.794953 4.098793 5.634834 39 H 13.954771 12.178828 11.886387 5.846808 3.488793 40 H 12.498926 11.271120 10.565001 4.859010 3.488994 41 H 10.073036 8.791641 8.117685 2.464392 5.650710 42 H 3.932021 3.305304 2.070169 4.945365 12.132272 43 H 4.146448 2.795964 2.086360 5.126742 12.455063 11 12 13 14 15 11 C 0.000000 12 C 2.093026 0.000000 13 C 3.481566 2.537115 0.000000 14 C 4.058715 3.622627 1.516464 0.000000 15 C 4.630189 4.122383 2.682560 1.560697 0.000000 16 C 5.026583 5.057053 3.890903 2.586456 1.481524 17 C 5.719742 5.738454 4.980740 3.820084 2.454144 18 C 6.264870 5.854054 5.294656 4.365285 2.817730 19 C 5.708252 4.907784 4.481113 3.867313 2.423236 20 C 4.784525 3.852289 3.153303 2.665854 1.471840 21 C 5.472144 4.789595 2.596856 1.469809 1.577461 22 C 6.610925 6.175564 3.881198 2.616103 2.672112 23 C 8.507309 8.406158 6.082215 4.784036 4.869901 24 C 8.797678 8.378057 6.036445 4.829419 4.723827 25 C 10.196760 9.647959 7.315749 6.184735 5.965030 26 C 11.283027 10.872922 8.499192 7.331130 7.181729 27 C 12.575014 12.064617 9.703828 8.582533 8.360351 28 C 12.881961 12.164654 9.876989 8.846316 8.506840 29 C 11.953388 11.093003 8.888670 7.932905 7.518603 30 C 10.588153 9.788326 7.559186 6.561583 6.185448 31 C 14.281030 13.503434 11.239386 10.244407 9.868961 32 H 1.080353 3.137329 4.463856 4.874171 5.392838 33 H 3.152657 1.080374 2.872486 4.071281 4.444022 34 H 5.138347 5.498840 4.170988 2.766727 2.224236 35 H 7.327497 6.901659 6.326066 5.358247 3.800388 36 H 5.940042 4.879257 2.758862 2.181562 2.210492 37 H 9.280300 9.329208 7.023653 5.722896 5.843177 38 H 11.212408 10.990212 8.601152 7.385352 7.351111 39 H 13.428837 13.006557 10.621716 9.477680 9.298258 40 H 12.382288 11.371544 9.272425 8.415531 7.922897 41 H 9.910871 8.973960 6.842835 5.935806 5.482777 42 H 4.145016 2.665467 1.087031 2.177567 2.912040 43 H 3.901447 3.166550 1.093336 2.117319 3.552847 16 17 18 19 20 16 C 0.000000 17 C 1.346600 0.000000 18 C 2.416175 1.453012 0.000000 19 C 2.758945 2.369258 1.346072 0.000000 20 C 2.442460 2.733713 2.358346 1.332740 0.000000 21 C 2.635923 3.734795 4.062993 3.637538 2.650136 22 C 3.089032 4.138849 4.659993 4.590682 3.874937 23 C 4.716359 5.576153 6.320676 6.623674 6.134799 24 C 4.821956 5.568455 6.005637 6.185576 5.770190 25 C 6.077870 6.649399 6.898600 7.102662 6.836411 26 C 7.144033 7.698395 8.061524 8.380379 8.137968 27 C 8.352098 8.803364 9.033355 9.351981 9.201279 28 C 8.635133 8.991935 8.996266 9.219638 9.150240 29 C 7.787941 8.123333 7.980646 8.084657 8.024018 30 C 6.477297 6.912834 6.866075 6.944185 6.784533 31 C 10.001207 10.286159 10.207202 10.434737 10.433847 32 H 5.545391 6.157826 6.828931 6.429240 5.618496 33 H 5.552738 6.154858 6.028080 4.911539 3.901446 34 H 1.082997 2.110148 3.400632 3.841689 3.432884 35 H 3.304040 2.190336 1.088586 2.162360 3.331106 36 H 3.477803 4.390421 4.381108 3.705182 2.726620 37 H 5.538283 6.341256 7.175334 7.584657 7.139883 38 H 7.190338 7.815175 8.361987 8.749266 8.447015 39 H 9.211188 9.660751 9.962871 10.342337 10.194871 40 H 8.288699 8.539223 8.216251 8.234035 8.246258 41 H 5.935494 6.350762 6.154417 6.091483 5.927304 42 H 4.316043 5.255497 5.274439 4.259608 2.958279 43 H 4.670321 5.864540 6.283140 5.524068 4.197073 21 22 23 24 25 21 C 0.000000 22 C 1.477772 0.000000 23 C 3.889440 2.423994 0.000000 24 C 3.613721 2.216888 1.368204 0.000000 25 C 4.865769 3.587763 2.539773 1.475201 0.000000 26 C 6.100425 4.723096 3.020430 2.507236 1.401393 27 C 7.285353 5.975067 4.404382 3.778500 2.422134 28 C 7.450738 6.306193 5.207515 4.267493 2.792404 29 C 6.488617 5.518110 4.955427 3.765151 2.422299 30 C 5.126711 4.131732 3.774430 2.485914 1.400726 31 C 8.831611 7.726861 6.621348 5.705477 4.230400 32 H 6.297703 7.325699 9.052219 9.463568 10.892206 33 H 5.004394 6.456320 8.791047 8.600847 9.774956 34 H 2.959072 3.055461 4.258520 4.666448 6.010375 35 H 4.881021 5.285412 6.700772 6.298966 7.006712 36 H 1.085501 2.132648 4.487546 3.914472 4.948721 37 H 4.931476 3.482854 1.080124 2.212933 2.945588 38 H 6.297374 4.843024 2.718974 2.735151 2.162779 39 H 8.230595 6.869847 5.065503 4.654196 3.406301 40 H 6.949955 6.155619 5.898971 4.635106 3.406649 41 H 4.469587 3.733472 4.042665 2.677141 2.147281 42 H 2.751531 4.143621 6.477097 6.201459 7.348084 43 H 3.087773 4.117430 6.093378 6.141298 7.420243 26 27 28 29 30 26 C 0.000000 27 C 1.385666 0.000000 28 C 2.407559 1.400206 0.000000 29 C 2.790562 2.428101 1.399008 0.000000 30 C 2.415974 2.790829 2.407721 1.386881 0.000000 31 C 3.721647 2.455557 1.437996 2.455488 3.722624 32 H 11.915781 13.235232 13.615619 12.741425 11.366301 33 H 11.057831 12.180034 12.160875 11.015840 9.766613 34 H 6.930393 8.209833 8.665251 7.961195 6.633830 35 H 8.113829 8.969528 8.855335 7.862434 6.875202 36 H 6.271682 7.336047 7.316224 6.227664 4.936114 37 H 2.909027 4.244352 5.283313 5.314413 4.316430 38 H 1.084496 2.132902 3.385599 3.874986 3.404103 39 H 2.148921 1.084062 2.156872 3.408862 3.874868 40 H 3.874759 3.409021 2.155640 1.084220 2.150301 41 H 3.394438 3.874159 3.393493 2.147316 1.083390 42 H 8.613529 9.728640 9.748487 8.658959 7.389804 43 H 8.520424 9.736659 9.983006 9.071513 7.754835 31 32 33 34 35 31 C 0.000000 32 H 15.028123 0.000000 33 H 13.451238 4.168828 0.000000 34 H 10.061397 5.527749 6.129504 0.000000 35 H 9.979987 7.858713 7.018993 4.186025 0.000000 36 H 8.635481 6.863340 4.858308 3.969935 5.129082 37 H 6.625569 9.746846 9.768279 4.952583 7.497469 38 H 4.586383 11.771089 11.272737 6.815831 8.475076 39 H 2.674212 14.049020 13.160756 8.988214 9.879689 40 H 2.674184 13.215433 11.196804 8.582203 8.035501 41 H 4.599943 10.737773 8.881395 6.242920 6.206145 42 H 11.057183 5.194244 2.568092 4.800019 6.247968 43 H 11.345540 4.809192 3.515186 4.755872 7.299683 36 37 38 39 40 36 H 0.000000 37 H 5.560262 0.000000 38 H 6.624166 2.242203 0.000000 39 H 8.336721 4.694624 2.459451 0.000000 40 H 6.547540 6.337308 4.959155 4.301931 0.000000 41 H 4.129111 4.791655 4.296515 4.958212 2.482367 42 H 2.486066 7.482826 8.846464 10.698524 8.923032 43 H 3.242459 6.969590 8.554789 10.608657 9.507541 41 42 43 41 H 0.000000 42 H 6.568638 0.000000 43 H 7.122191 1.780164 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277480 0.0637779 0.0618988 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3817848967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.008928 -0.006237 0.004221 Rot= 1.000000 0.000127 -0.000038 -0.000336 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2222 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1907 11. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364798 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013666 0.000017467 -0.000002332 2 9 0.000003524 0.000010224 -0.000002033 3 9 0.000012631 -0.000001467 -0.000003496 4 8 -0.000004195 0.000013996 0.000016405 5 1 0.000000629 -0.000000177 -0.000015228 6 7 -0.000016567 -0.000025736 0.000041967 7 7 -0.000005827 0.000012596 -0.000011485 8 7 0.000012099 0.000002980 0.000022927 9 7 0.000008277 0.000006382 -0.000005519 10 7 -0.000005515 -0.000007990 0.000006155 11 6 0.000003696 -0.000005553 -0.000056456 12 6 0.000004740 0.000036447 -0.000009644 13 6 0.000018314 0.000011417 0.000003783 14 6 -0.000004136 -0.000053113 0.000002992 15 6 0.000002638 0.000044786 0.000048850 16 6 0.000016030 -0.000017177 -0.000002156 17 6 -0.000004693 -0.000006925 -0.000001827 18 6 -0.000003268 0.000033204 0.000000163 19 6 -0.000005976 -0.000047402 0.000018169 20 6 -0.000005800 0.000010963 -0.000021017 21 6 -0.000005969 0.000014095 -0.000047721 22 6 -0.000006402 -0.000002706 -0.000002885 23 6 -0.000017950 -0.000016092 0.000020026 24 6 -0.000001301 -0.000009368 -0.000008246 25 6 -0.000004493 -0.000018783 -0.000001848 26 6 -0.000012359 -0.000009415 0.000023578 27 6 0.000000216 -0.000031363 -0.000022964 28 6 -0.000006974 0.000011356 0.000020557 29 6 0.000008774 -0.000006147 -0.000021664 30 6 0.000006631 0.000039778 0.000018549 31 6 0.000014836 -0.000000543 -0.000023818 32 1 -0.000002119 -0.000001754 0.000003694 33 1 0.000003183 -0.000003295 0.000001190 34 1 -0.000002150 0.000005565 0.000004615 35 1 -0.000004755 -0.000001093 -0.000003965 36 1 0.000003088 -0.000009801 0.000005195 37 1 -0.000000595 -0.000003789 -0.000004099 38 1 -0.000000545 0.000001167 -0.000000588 39 1 -0.000001326 -0.000004706 0.000000270 40 1 0.000000608 0.000001740 0.000000662 41 1 -0.000002955 -0.000002630 0.000006154 42 1 0.000000225 0.000002786 -0.000000892 43 1 -0.000007937 0.000010078 0.000003984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056456 RMS 0.000016174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036275 RMS 0.000008281 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= -6.27D-08 DEPred=-4.94D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.06D-02 DXMaxT set to 3.28D-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 --- 0.00014 0.00147 0.00245 0.00895 0.01119 Eigenvalues --- 0.01324 0.01456 0.01544 0.01696 0.01787 Eigenvalues --- 0.01802 0.01867 0.01875 0.02039 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02179 0.02182 Eigenvalues --- 0.02203 0.02206 0.02213 0.02345 0.02385 Eigenvalues --- 0.02425 0.02490 0.02521 0.02560 0.02582 Eigenvalues --- 0.02989 0.03234 0.04509 0.04929 0.05611 Eigenvalues --- 0.05825 0.05955 0.06472 0.06866 0.07025 Eigenvalues --- 0.08535 0.09035 0.09527 0.10454 0.12330 Eigenvalues --- 0.12993 0.15148 0.15831 0.15856 0.15982 Eigenvalues --- 0.15995 0.16000 0.16006 0.16074 0.16172 Eigenvalues --- 0.16520 0.17211 0.17801 0.20455 0.21190 Eigenvalues --- 0.22005 0.22435 0.22847 0.22898 0.23663 Eigenvalues --- 0.23803 0.24088 0.24275 0.24586 0.24888 Eigenvalues --- 0.25010 0.25184 0.26026 0.27078 0.27569 Eigenvalues --- 0.29773 0.30138 0.30679 0.31469 0.33150 Eigenvalues --- 0.33324 0.34025 0.34420 0.34752 0.34958 Eigenvalues --- 0.35000 0.35124 0.35239 0.35301 0.35428 Eigenvalues --- 0.35433 0.35450 0.35608 0.35727 0.35883 Eigenvalues --- 0.35988 0.36168 0.37132 0.40290 0.41944 Eigenvalues --- 0.42488 0.43024 0.45746 0.46077 0.46733 Eigenvalues --- 0.46900 0.47716 0.48230 0.48962 0.50360 Eigenvalues --- 0.50876 0.51735 0.52003 0.53469 0.54296 Eigenvalues --- 0.55191 0.56760 0.58365 0.60479 0.63288 Eigenvalues --- 0.65283 0.74540 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.44682003D-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: 1.17809 -0.17809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090863 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 -0.00001 -0.00000 -0.00002 -0.00002 3.29519 R2 3.23905 0.00001 -0.00000 0.00002 0.00002 3.23907 R3 2.53565 -0.00001 0.00000 -0.00001 -0.00001 2.53565 R4 2.54985 0.00001 -0.00001 -0.00000 -0.00001 2.54984 R5 1.84799 0.00001 0.00001 0.00003 0.00003 1.84803 R6 2.60642 -0.00001 0.00001 0.00001 0.00001 2.60643 R7 2.56110 -0.00002 -0.00000 -0.00002 -0.00003 2.56107 R8 2.49866 0.00000 0.00000 -0.00001 -0.00000 2.49866 R9 2.55183 0.00002 -0.00000 0.00002 0.00002 2.55184 R10 2.49600 0.00001 0.00000 0.00001 0.00001 2.49601 R11 2.53404 0.00001 -0.00000 0.00001 0.00000 2.53404 R12 2.74939 0.00001 0.00000 0.00000 0.00000 2.74940 R13 2.45749 -0.00000 -0.00001 -0.00001 -0.00001 2.45747 R14 2.60374 0.00002 0.00000 0.00002 0.00002 2.60376 R15 2.18835 0.00000 -0.00000 -0.00000 -0.00000 2.18835 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.86570 0.00001 -0.00001 0.00000 -0.00001 2.86570 R19 2.05419 0.00000 0.00000 0.00001 0.00001 2.05420 R20 2.06611 -0.00001 0.00000 -0.00000 -0.00000 2.06610 R21 2.94929 0.00001 -0.00002 -0.00004 -0.00006 2.94923 R22 2.77754 -0.00001 0.00001 0.00003 0.00003 2.77757 R23 2.79967 0.00000 0.00001 0.00006 0.00006 2.79974 R24 2.78138 -0.00001 0.00001 0.00006 0.00007 2.78145 R25 2.98097 -0.00002 0.00001 -0.00012 -0.00012 2.98085 R26 2.54471 0.00001 -0.00000 -0.00000 -0.00000 2.54470 R27 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R28 2.74580 0.00000 0.00000 0.00005 0.00005 2.74585 R29 2.54371 -0.00001 -0.00001 -0.00007 -0.00008 2.54363 R30 2.05713 0.00000 -0.00000 -0.00000 -0.00000 2.05713 R31 2.51851 -0.00001 -0.00001 -0.00006 -0.00007 2.51844 R32 2.79259 0.00001 0.00000 0.00002 0.00002 2.79261 R33 2.05130 -0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58553 0.00001 0.00000 0.00000 0.00000 2.58553 R35 2.04114 0.00000 -0.00000 0.00000 0.00000 2.04114 R36 2.78773 0.00000 0.00001 0.00000 0.00001 2.78773 R37 2.64825 0.00001 0.00000 0.00001 0.00001 2.64826 R38 2.64699 0.00003 -0.00000 0.00002 0.00002 2.64701 R39 2.61853 -0.00002 -0.00000 -0.00002 -0.00002 2.61851 R40 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R41 2.64601 0.00002 -0.00000 0.00002 0.00002 2.64602 R42 2.04858 0.00000 0.00000 0.00000 0.00001 2.04859 R43 2.64374 0.00001 -0.00001 0.00000 -0.00000 2.64374 R44 2.71742 -0.00002 0.00000 -0.00001 -0.00001 2.71741 R45 2.62083 -0.00002 0.00000 -0.00002 -0.00001 2.62081 R46 2.04888 0.00000 0.00000 0.00001 0.00001 2.04889 R47 2.04731 -0.00001 -0.00000 -0.00000 -0.00000 2.04731 A1 1.55359 0.00002 -0.00000 0.00003 0.00002 1.55362 A2 1.87034 -0.00000 -0.00000 -0.00001 -0.00001 1.87033 A3 1.79467 0.00004 0.00000 0.00006 0.00007 1.79474 A4 1.79492 0.00002 0.00000 0.00003 0.00003 1.79495 A5 1.91220 -0.00001 0.00000 -0.00001 -0.00001 1.91219 A6 2.09738 0.00001 0.00001 0.00003 0.00004 2.09742 A7 2.27358 0.00000 -0.00001 -0.00002 -0.00003 2.27355 A8 1.94952 -0.00000 0.00001 0.00001 0.00002 1.94954 A9 1.99870 -0.00003 -0.00000 -0.00005 -0.00006 1.99864 A10 2.15948 0.00002 -0.00000 0.00004 0.00004 2.15952 A11 2.12501 0.00001 0.00001 0.00001 0.00002 2.12502 A12 1.92427 -0.00001 -0.00000 -0.00003 -0.00003 1.92423 A13 2.21692 0.00001 -0.00001 0.00000 -0.00000 2.21692 A14 2.14199 0.00001 0.00001 0.00003 0.00004 2.14202 A15 1.92409 -0.00000 -0.00000 -0.00000 -0.00001 1.92409 A16 1.88820 -0.00000 -0.00000 -0.00002 -0.00002 1.88817 A17 1.90406 0.00001 -0.00000 0.00002 0.00002 1.90408 A18 1.96311 0.00000 -0.00000 0.00000 0.00000 1.96311 A19 1.87334 -0.00001 0.00001 -0.00000 0.00001 1.87334 A20 1.91047 -0.00000 0.00000 -0.00000 0.00000 1.91047 A21 1.97938 0.00001 -0.00001 0.00002 0.00000 1.97939 A22 2.00575 -0.00000 0.00000 0.00002 0.00002 2.00577 A23 2.00186 -0.00001 0.00001 0.00003 0.00004 2.00190 A24 2.11747 -0.00000 0.00000 0.00002 0.00003 2.11750 A25 2.10863 0.00000 0.00000 -0.00008 -0.00007 2.10856 A26 2.03226 -0.00001 0.00001 -0.00002 -0.00001 2.03225 A27 2.14741 0.00000 0.00000 -0.00003 -0.00003 2.14738 A28 1.94753 -0.00000 0.00000 -0.00004 -0.00004 1.94749 A29 2.07664 -0.00001 -0.00003 -0.00004 -0.00006 2.07657 A30 2.10606 0.00001 0.00001 0.00013 0.00014 2.10620 A31 2.10006 -0.00000 -0.00000 0.00002 0.00002 2.10008 A32 2.08540 0.00000 -0.00000 -0.00001 -0.00002 2.08538 A33 2.09762 -0.00000 0.00001 -0.00001 -0.00000 2.09762 A34 2.10966 0.00001 -0.00000 0.00003 0.00002 2.10969 A35 2.07433 -0.00001 0.00000 -0.00001 -0.00001 2.07432 A36 2.08166 -0.00000 -0.00000 -0.00001 -0.00001 2.08165 A37 2.01761 -0.00002 -0.00001 -0.00015 -0.00015 2.01746 A38 2.06528 0.00000 0.00001 0.00006 0.00007 2.06535 A39 2.18080 0.00001 -0.00001 0.00007 0.00006 2.18086 A40 2.15327 0.00003 0.00002 0.00023 0.00025 2.15352 A41 2.06060 -0.00000 0.00001 0.00006 0.00007 2.06068 A42 2.12906 0.00001 0.00001 0.00007 0.00008 2.12914 A43 2.08500 -0.00001 -0.00002 -0.00016 -0.00018 2.08481 A44 2.18396 -0.00001 0.00000 -0.00004 -0.00004 2.18392 A45 2.03218 0.00000 0.00001 -0.00000 0.00000 2.03218 A46 2.12864 -0.00000 -0.00004 -0.00001 -0.00005 2.12859 A47 1.93490 0.00000 -0.00000 0.00009 0.00009 1.93499 A48 1.94947 0.00000 0.00002 -0.00001 0.00001 1.94949 A49 1.99289 -0.00000 -0.00000 -0.00002 -0.00002 1.99287 A50 2.19244 -0.00001 -0.00000 -0.00001 -0.00001 2.19243 A51 2.09779 0.00002 0.00000 0.00002 0.00003 2.09781 A52 1.93220 -0.00002 0.00001 -0.00003 -0.00002 1.93217 A53 2.10022 0.00001 -0.00004 -0.00000 -0.00004 2.10018 A54 2.25076 0.00001 0.00003 0.00004 0.00007 2.25083 A55 1.99652 0.00001 -0.00002 0.00001 -0.00000 1.99651 A56 2.07847 -0.00000 -0.00001 -0.00002 -0.00003 2.07844 A57 2.20818 -0.00000 0.00003 0.00001 0.00004 2.20822 A58 2.11654 -0.00000 0.00002 0.00001 0.00002 2.11656 A59 2.08747 -0.00000 -0.00000 -0.00001 -0.00001 2.08746 A60 2.07917 0.00001 -0.00002 0.00001 -0.00001 2.07916 A61 2.10660 -0.00000 0.00001 -0.00000 0.00000 2.10660 A62 2.10116 0.00000 0.00002 -0.00000 0.00001 2.10117 A63 2.07541 0.00000 -0.00002 0.00001 -0.00002 2.07539 A64 2.08711 -0.00000 0.00001 0.00000 0.00001 2.08712 A65 2.10227 0.00000 -0.00000 0.00001 0.00001 2.10228 A66 2.09379 0.00000 -0.00001 -0.00001 -0.00001 2.09378 A67 2.10000 0.00001 -0.00001 -0.00000 -0.00001 2.09998 A68 2.09092 -0.00000 0.00000 0.00000 0.00001 2.09092 A69 2.09227 -0.00001 0.00001 0.00000 0.00001 2.09228 A70 2.08733 -0.00000 0.00001 0.00000 0.00001 2.08734 A71 2.09333 0.00000 -0.00000 -0.00001 -0.00001 2.09332 A72 2.10253 0.00000 -0.00000 0.00000 -0.00000 2.10253 A73 2.10615 -0.00000 0.00001 -0.00001 0.00000 2.10615 A74 2.07831 0.00000 -0.00001 0.00000 -0.00000 2.07830 A75 2.09873 -0.00000 -0.00000 0.00000 0.00000 2.09873 A76 3.14186 -0.00002 0.00000 -0.00008 -0.00008 3.14178 A77 3.14164 -0.00000 0.00000 -0.00002 -0.00002 3.14162 D1 0.00858 0.00000 -0.00001 0.00002 0.00002 0.00860 D2 3.13776 -0.00000 0.00001 -0.00004 -0.00004 3.13773 D3 -0.00919 -0.00000 0.00004 -0.00003 0.00001 -0.00918 D4 3.13083 -0.00000 0.00018 -0.00001 0.00016 3.13099 D5 -0.89774 0.00000 -0.00004 -0.00013 -0.00017 -0.89791 D6 1.64468 0.00000 -0.00004 -0.00003 -0.00007 1.64461 D7 2.86441 -0.00001 -0.00003 -0.00006 -0.00010 2.86431 D8 -0.00676 0.00000 0.00000 0.00001 0.00001 -0.00675 D9 3.13457 -0.00000 0.00000 0.00000 0.00001 3.13458 D10 0.00549 0.00000 -0.00001 -0.00001 -0.00001 0.00548 D11 -3.13116 -0.00000 0.00002 -0.00001 0.00001 -3.13115 D12 -0.00137 0.00000 -0.00001 0.00000 -0.00001 -0.00137 D13 3.13373 0.00000 -0.00001 0.00000 -0.00001 3.13372 D14 0.00513 -0.00000 0.00000 -0.00001 -0.00000 0.00513 D15 -3.13621 -0.00000 0.00000 -0.00000 -0.00000 -3.13621 D16 -0.00278 -0.00000 0.00001 0.00000 0.00001 -0.00276 D17 3.13412 0.00000 -0.00001 0.00001 -0.00001 3.13412 D18 -3.13701 -0.00000 0.00002 0.00000 0.00002 -3.13699 D19 -0.00011 0.00000 -0.00001 0.00000 -0.00000 -0.00012 D20 -0.82869 0.00000 0.00004 0.00030 0.00034 -0.82834 D21 -2.98192 0.00000 0.00005 0.00031 0.00036 -2.98156 D22 1.22429 0.00000 0.00005 0.00031 0.00036 1.22465 D23 2.30489 0.00000 0.00004 0.00030 0.00034 2.30523 D24 0.15165 0.00000 0.00004 0.00031 0.00036 0.15201 D25 -1.92532 -0.00000 0.00005 0.00031 0.00036 -1.92497 D26 -0.00539 -0.00000 -0.00003 -0.00001 -0.00004 -0.00543 D27 -3.13531 0.00000 -0.00004 0.00005 0.00001 -3.13530 D28 -0.00200 0.00000 0.00006 -0.00001 0.00005 -0.00194 D29 -3.13772 -0.00000 -0.00000 -0.00004 -0.00005 -3.13776 D30 1.20794 0.00000 -0.00002 -0.00014 -0.00016 1.20778 D31 -1.29177 -0.00000 -0.00001 -0.00025 -0.00026 -1.29202 D32 -2.59621 0.00001 -0.00002 -0.00016 -0.00019 -2.59640 D33 -2.96626 -0.00000 -0.00003 -0.00017 -0.00019 -2.96646 D34 0.81721 -0.00000 -0.00002 -0.00027 -0.00029 0.81692 D35 -0.48723 0.00000 -0.00003 -0.00019 -0.00022 -0.48745 D36 -0.86391 -0.00000 -0.00002 -0.00017 -0.00019 -0.86410 D37 2.91957 -0.00001 -0.00001 -0.00027 -0.00028 2.91928 D38 1.61512 0.00000 -0.00002 -0.00019 -0.00021 1.61491 D39 -0.04002 -0.00000 0.00005 0.00004 0.00009 -0.03993 D40 -2.56095 0.00000 0.00002 0.00022 0.00024 -2.56071 D41 2.45076 0.00001 0.00004 0.00014 0.00018 2.45094 D42 -0.07017 0.00001 0.00000 0.00033 0.00033 -0.06983 D43 0.07405 0.00000 -0.00006 0.00001 -0.00005 0.07400 D44 2.66973 -0.00000 0.00001 -0.00011 -0.00010 2.66963 D45 -2.39709 -0.00001 -0.00005 0.00004 -0.00001 -2.39710 D46 0.19859 -0.00001 0.00001 -0.00008 -0.00006 0.19853 D47 -2.87098 -0.00000 -0.00006 -0.00001 -0.00008 -2.87105 D48 0.28559 0.00000 -0.00004 0.00002 -0.00001 0.28557 D49 -0.28129 -0.00000 -0.00003 -0.00018 -0.00021 -0.28150 D50 2.87527 -0.00000 -0.00001 -0.00014 -0.00015 2.87512 D51 2.29833 0.00001 -0.00007 -0.00004 -0.00011 2.29822 D52 -0.82829 0.00001 -0.00004 -0.00000 -0.00004 -0.82834 D53 0.06303 -0.00000 0.00009 0.00022 0.00030 0.06333 D54 3.06749 -0.00001 0.00006 -0.00001 0.00005 3.06754 D55 -2.48416 0.00000 0.00005 0.00039 0.00044 -2.48372 D56 0.52030 0.00000 0.00002 0.00016 0.00019 0.52049 D57 1.23016 -0.00000 0.00010 0.00031 0.00041 1.23057 D58 -2.04857 -0.00000 0.00007 0.00009 0.00016 -2.04841 D59 -0.20614 0.00000 0.00003 0.00005 0.00008 -0.20606 D60 -2.55810 -0.00000 0.00004 -0.00004 0.00001 -2.55810 D61 2.32155 0.00001 -0.00001 0.00014 0.00013 2.32168 D62 -0.03041 0.00001 0.00001 0.00005 0.00006 -0.03036 D63 3.13406 -0.00000 0.00001 -0.00000 0.00001 3.13406 D64 -0.20992 -0.00000 0.00002 0.00003 0.00005 -0.20987 D65 -0.02261 -0.00000 -0.00001 -0.00004 -0.00005 -0.02267 D66 2.91660 -0.00000 -0.00001 -0.00000 -0.00001 2.91658 D67 -2.83357 0.00000 0.00001 0.00009 0.00011 -2.83347 D68 0.50832 -0.00000 0.00002 0.00019 0.00021 0.50853 D69 0.50628 -0.00000 0.00001 0.00005 0.00006 0.50634 D70 -2.43502 -0.00000 0.00002 0.00015 0.00017 -2.43485 D71 -0.27062 0.00000 -0.00002 -0.00004 -0.00006 -0.27068 D72 2.65565 0.00000 -0.00003 -0.00015 -0.00017 2.65547 D73 2.74689 -0.00001 -0.00003 -0.00031 -0.00034 2.74655 D74 -0.25200 -0.00000 0.00000 -0.00008 -0.00007 -0.25207 D75 -0.11429 -0.00000 0.00035 0.00013 0.00048 -0.11381 D76 3.01420 -0.00000 0.00037 0.00006 0.00042 3.01463 D77 1.20511 0.00000 0.00031 0.00011 0.00043 1.20554 D78 -1.94958 -0.00000 0.00033 0.00004 0.00037 -1.94921 D79 -2.73187 0.00000 0.00029 0.00024 0.00053 -2.73134 D80 0.39663 0.00000 0.00031 0.00017 0.00047 0.39710 D81 0.00841 0.00000 -0.00007 0.00003 -0.00004 0.00837 D82 -3.13957 0.00000 0.00000 0.00006 0.00007 -3.13950 D83 -3.13144 -0.00000 -0.00022 0.00001 -0.00021 -3.13164 D84 0.00377 0.00000 -0.00015 0.00005 -0.00010 0.00367 D85 -3.05194 0.00000 -0.00174 0.00010 -0.00163 -3.05357 D86 0.09095 -0.00000 -0.00172 0.00008 -0.00164 0.08931 D87 0.09631 -0.00000 -0.00181 0.00006 -0.00175 0.09456 D88 -3.04398 -0.00000 -0.00179 0.00004 -0.00175 -3.04574 D89 -3.13497 -0.00000 -0.00008 -0.00003 -0.00012 -3.13508 D90 0.01285 -0.00000 -0.00021 -0.00001 -0.00022 0.01262 D91 0.00533 -0.00000 -0.00010 -0.00001 -0.00011 0.00522 D92 -3.13004 -0.00000 -0.00023 0.00001 -0.00022 -3.13026 D93 3.13617 0.00000 0.00006 0.00003 0.00009 3.13626 D94 -0.00426 0.00000 0.00005 0.00003 0.00008 -0.00418 D95 -0.00416 0.00000 0.00008 0.00000 0.00009 -0.00407 D96 3.13861 0.00000 0.00007 0.00000 0.00007 3.13868 D97 -0.00272 0.00000 0.00005 0.00000 0.00006 -0.00266 D98 -3.14133 0.00000 -0.00001 0.00002 0.00000 -3.14132 D99 3.13274 0.00000 0.00018 -0.00002 0.00016 3.13290 D100 -0.00587 0.00000 0.00011 -0.00000 0.00011 -0.00575 D101 -0.00112 0.00000 0.00002 0.00001 0.00002 -0.00110 D102 -3.14102 0.00000 -0.00002 0.00002 0.00000 -3.14102 D103 3.13750 0.00000 0.00008 -0.00001 0.00007 3.13757 D104 -0.00240 0.00000 0.00005 0.00001 0.00005 -0.00235 D105 0.00228 -0.00000 -0.00003 -0.00001 -0.00005 0.00223 D106 -3.14052 -0.00000 -0.00003 -0.00001 -0.00004 -3.14055 D107 -3.14101 -0.00000 -0.00000 -0.00002 -0.00003 -3.14103 D108 -0.00061 -0.00000 0.00001 -0.00002 -0.00002 -0.00063 D109 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D110 3.14081 0.00000 -0.00000 0.00001 0.00000 3.14081 D111 -3.13999 0.00000 -0.00002 0.00000 -0.00002 -3.14001 D112 0.00042 0.00000 -0.00001 0.00000 -0.00001 0.00041 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005081 0.000006 NO RMS Displacement 0.000909 0.000004 NO Predicted change in Energy=-2.723426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.643402 5.302055 7.295447 2 9 0 -1.111677 7.924257 3.842103 3 9 0 3.889777 9.620056 3.883555 4 8 0 3.114064 5.624543 4.903378 5 1 0 3.256436 5.387481 3.965355 6 7 0 5.257265 7.456044 0.950674 7 7 0 4.350023 6.052121 2.458221 8 7 0 4.951540 7.087498 3.082474 9 7 0 2.053918 7.542557 8.479205 10 7 0 -0.389895 9.412691 15.447161 11 6 0 4.556584 6.319112 1.181253 12 6 0 5.484006 7.913675 2.170291 13 6 0 4.939329 7.172664 4.534845 14 6 0 3.539253 6.926880 5.063081 15 6 0 2.419676 8.005608 4.926811 16 6 0 1.063507 7.510448 4.594190 17 6 0 0.117558 8.362119 4.154687 18 6 0 0.346952 9.793247 4.257514 19 6 0 1.634790 10.181020 4.203625 20 6 0 2.659855 9.344867 4.365448 21 6 0 3.074868 7.577730 6.296422 22 6 0 2.294950 6.918031 7.364303 23 6 0 1.006136 5.523626 8.871118 24 6 0 1.322668 6.765294 9.350760 25 6 0 0.953002 7.318295 10.667487 26 6 0 0.301656 6.533979 11.629003 27 6 0 -0.047012 7.067748 12.859271 28 6 0 0.258193 8.404195 13.144509 29 6 0 0.912170 9.197337 12.195583 30 6 0 1.255148 8.652850 10.967039 31 6 0 -0.100859 8.962724 14.420027 32 1 0 4.188825 5.671850 0.398327 33 1 0 6.011537 8.817621 2.438251 34 1 0 0.833885 6.459639 4.720517 35 1 0 -0.483933 10.429487 4.557251 36 1 0 3.702202 8.371552 6.689630 37 1 0 0.440639 4.735703 9.346575 38 1 0 0.067340 5.495397 11.422672 39 1 0 -0.550560 6.457312 13.600219 40 1 0 1.146366 10.231173 12.423350 41 1 0 1.761139 9.257678 10.224150 42 1 0 5.326237 8.147444 4.820770 43 1 0 5.584040 6.390390 4.944450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137313 0.000000 3 F 5.944101 5.281287 0.000000 4 O 2.826453 4.926649 4.195938 0.000000 5 H 3.701173 5.052804 4.280479 0.977934 0.000000 6 N 7.612872 7.010207 3.892912 4.855057 4.167802 7 N 5.593492 5.937187 3.869569 2.772943 1.977153 8 N 5.646302 6.167641 2.860581 2.971910 2.557912 9 N 2.567033 5.627557 5.367158 4.193951 5.144438 10 N 9.353185 11.722363 12.331893 11.738788 12.701571 11 C 6.848679 6.464193 4.317789 4.051853 3.210849 12 C 6.916504 6.804270 2.896304 4.280948 3.816540 13 C 4.688628 6.136729 2.741435 2.421587 2.518596 14 C 3.349293 4.910875 2.960971 1.379265 1.911736 15 C 3.677259 3.695086 2.419922 2.480362 2.911899 16 C 3.536957 2.338439 3.597673 2.803037 3.116305 17 C 4.642905 1.341808 3.985669 4.127216 4.328611 18 C 5.575000 2.406925 3.566714 5.045012 5.287837 19 C 5.776135 3.573060 2.345654 4.841424 5.066016 20 C 5.095331 4.064046 1.349318 3.786355 4.022050 21 C 2.868073 4.865277 3.264521 2.399385 3.203752 22 C 1.743741 5.002348 4.686152 2.898311 3.849660 23 C 1.714043 5.961473 7.069081 4.494052 5.398972 24 C 2.543275 6.133068 6.680572 4.928450 5.885610 25 C 3.989051 7.156532 7.742382 6.384663 7.345230 26 C 4.700811 8.035309 9.076918 7.346478 8.293170 27 C 6.077113 9.120112 10.127984 8.681674 9.635237 28 C 6.764141 9.414969 10.021576 9.154163 10.116663 29 C 6.302321 8.688919 8.839380 8.413646 9.367349 30 C 4.985896 7.543038 7.619219 7.028100 7.980687 31 C 8.197718 10.676734 11.286032 10.585168 11.547898 32 H 7.361127 6.710308 5.274900 4.631721 3.697825 33 H 7.418366 7.314989 2.689734 4.966684 4.657090 34 H 2.936934 2.588808 4.475178 2.435168 2.754731 35 H 6.189816 2.679865 4.498709 6.012726 6.305753 36 H 3.745329 5.610875 3.077012 3.329063 4.065103 37 H 2.444284 6.547960 8.099263 5.261107 6.108278 38 H 4.422142 8.047017 9.405431 7.197250 8.111322 39 H 6.774824 9.883705 11.141504 9.474071 10.414814 40 H 7.130122 9.168338 8.990433 9.035643 9.972533 41 H 4.923222 7.124718 6.698176 6.583365 7.509118 42 H 5.271009 6.515699 2.260614 3.356421 3.554322 43 H 4.715961 6.957050 3.798259 2.586308 2.717019 6 7 8 9 10 6 N 0.000000 7 N 2.250953 0.000000 8 N 2.184918 1.350378 0.000000 9 N 8.182158 6.614058 6.142313 0.000000 10 N 15.680148 14.229295 13.668319 7.617219 0.000000 11 C 1.355262 1.320833 2.088312 7.811548 15.412788 12 C 1.322234 2.198682 1.340957 7.190663 14.595378 13 C 3.609386 2.432132 1.454917 4.901061 12.348967 14 C 4.488148 2.864935 2.437860 3.775604 11.377459 15 C 4.915649 3.692736 3.264176 3.601069 10.979587 16 C 5.555698 4.182137 4.192967 4.009400 11.113861 17 C 6.123991 5.111541 5.112894 4.808600 11.352585 18 C 6.364659 5.766980 5.468458 5.079569 11.220338 19 C 5.579382 5.240871 4.672011 5.041601 11.450187 20 C 4.687737 4.163696 3.463172 4.531940 11.493909 21 C 5.775352 4.322649 3.753890 2.410004 9.955285 22 C 7.085154 5.389134 5.041850 1.300437 8.874926 23 C 9.194552 7.251630 7.177765 2.308143 7.766471 24 C 9.301593 7.561785 7.250099 1.377850 6.863505 25 C 10.628363 8.974129 8.577528 2.459854 5.388428 26 C 11.808259 10.036170 9.745305 3.742843 4.831517 27 C 13.042270 11.337868 10.980513 4.881016 3.509060 28 C 13.212847 11.682126 11.180597 5.072682 2.596015 29 C 12.180309 10.794788 10.189047 4.225322 3.509204 30 C 10.852504 9.420299 8.847599 2.839031 4.832703 31 C 14.574054 13.090713 12.553220 6.477137 1.158023 32 H 2.151744 2.100893 3.128968 8.564927 16.168673 33 H 2.153068 3.226301 2.128836 7.333599 14.510830 34 H 5.896680 4.200867 4.475766 4.097430 11.192813 35 H 7.403386 6.850868 6.548911 5.491518 10.937681 36 H 6.015978 4.868702 4.027557 2.570342 9.722324 37 H 10.054418 8.029052 8.069581 3.351631 7.731827 38 H 11.850832 9.950513 9.795362 4.098945 5.634782 39 H 13.954902 12.178835 11.886682 5.846866 3.488735 40 H 12.498925 11.270834 10.564754 4.858866 3.489046 41 H 10.073040 8.791335 8.117381 2.464182 5.650737 42 H 3.931976 3.305301 2.070159 4.945515 12.132404 43 H 4.146402 2.796169 2.086377 5.126768 12.455086 11 12 13 14 15 11 C 0.000000 12 C 2.093069 0.000000 13 C 3.481613 2.537102 0.000000 14 C 4.058687 3.622715 1.516461 0.000000 15 C 4.630320 4.122739 2.682552 1.560666 0.000000 16 C 5.026829 5.057538 3.890966 2.586451 1.481558 17 C 5.720153 5.739137 4.980843 3.820091 2.454185 18 C 6.265301 5.854794 5.294742 4.365293 2.817764 19 C 5.708410 4.908336 4.481059 3.867179 2.423109 20 C 4.784546 3.852643 3.153278 2.665839 1.471879 21 C 5.472162 4.789756 2.596814 1.469826 1.577400 22 C 6.610885 6.175690 3.881161 2.616102 2.672030 23 C 8.507204 8.406232 6.082154 4.784030 4.869896 24 C 8.797621 8.378225 6.036491 4.829446 4.723677 25 C 10.196706 9.648151 7.315825 6.184760 5.964804 26 C 11.282999 10.873249 8.499588 7.331284 7.181300 27 C 12.574961 12.064909 9.704157 8.582640 8.359906 28 C 12.881896 12.164834 9.877044 8.846315 8.506552 29 C 11.953301 11.093059 8.888431 7.932787 7.518499 30 C 10.588080 9.788381 7.558919 6.561465 6.185418 31 C 14.280953 13.503602 11.239423 10.244389 9.868653 32 H 1.080355 3.137376 4.463909 4.874113 5.392911 33 H 3.152694 1.080375 2.872494 4.071465 4.444521 34 H 5.138544 5.499227 4.171037 2.766710 2.224255 35 H 7.327985 6.902405 6.326070 5.358185 3.800356 36 H 5.940093 4.879437 2.758788 2.181580 2.210502 37 H 9.280123 9.329208 7.023514 5.722848 5.843217 38 H 11.212426 10.990673 8.601841 7.385643 7.350568 39 H 13.428803 13.006930 10.622222 9.477858 9.297716 40 H 12.382188 11.371506 9.271977 8.415333 7.922913 41 H 9.910786 8.973892 6.842248 5.935566 5.482987 42 H 4.145027 2.665442 1.087036 2.177568 2.911952 43 H 3.901589 3.166443 1.093336 2.117321 3.552808 16 17 18 19 20 16 C 0.000000 17 C 1.346598 0.000000 18 C 2.416190 1.453039 0.000000 19 C 2.758778 2.369132 1.346030 0.000000 20 C 2.442487 2.733768 2.358434 1.332703 0.000000 21 C 2.635848 3.734700 4.062904 3.637409 2.650221 22 C 3.088841 4.138607 4.659796 4.590511 3.875025 23 C 4.716235 5.575961 6.320564 6.623595 6.134960 24 C 4.821553 5.567882 6.005137 6.185272 5.770233 25 C 6.077341 6.648616 6.897857 7.102220 6.836375 26 C 7.143004 7.696843 8.060008 8.379402 8.137654 27 C 8.351096 8.801833 9.031820 9.350996 9.200946 28 C 8.634539 8.991020 8.995333 9.219085 9.150123 29 C 7.787790 8.123116 7.980446 8.084627 8.024162 30 C 6.477269 6.912798 6.866080 6.944292 6.784769 31 C 10.000597 10.285215 10.206223 10.434155 10.433702 32 H 5.545567 6.158165 6.829291 6.429307 5.618439 33 H 5.553357 6.155698 6.029020 4.912363 3.902031 34 H 1.082998 2.110147 3.400650 3.841523 3.432897 35 H 3.304047 2.190402 1.088584 2.162354 3.331155 36 H 3.477799 4.390411 4.381108 3.705211 2.726839 37 H 5.538262 6.341213 7.175380 7.584683 7.140094 38 H 7.188947 7.813081 8.359976 8.747949 8.446536 39 H 9.209933 9.658817 9.960930 10.341070 10.194397 40 H 8.288846 8.539473 8.216552 8.234377 8.246573 41 H 5.935988 6.351517 6.155283 6.092228 5.927873 42 H 4.316013 5.255482 5.274391 4.259469 2.958164 43 H 4.670378 5.864629 6.283185 5.523973 4.197027 21 22 23 24 25 21 C 0.000000 22 C 1.477784 0.000000 23 C 3.889480 2.424025 0.000000 24 C 3.613756 2.216906 1.368206 0.000000 25 C 4.865781 3.587765 2.539803 1.475206 0.000000 26 C 6.100536 4.723175 3.020436 2.507262 1.401398 27 C 7.285410 5.975104 4.404406 3.778512 2.422131 28 C 7.450704 6.306175 5.207587 4.267509 2.792414 29 C 6.488489 5.518023 4.955506 3.765151 2.422302 30 C 5.126590 4.131645 3.774511 2.485917 1.400736 31 C 8.831558 7.726831 6.621421 5.705489 4.230406 32 H 6.297683 7.325609 9.052054 9.463431 10.892060 33 H 5.004681 6.456582 8.791258 8.601181 9.775330 34 H 2.958989 3.055231 4.258319 4.665992 6.009819 35 H 4.880809 5.285078 6.700539 6.298241 7.005660 36 H 1.085502 2.132667 4.487577 3.914570 4.948818 37 H 4.931503 3.482877 1.080125 2.212970 2.945693 38 H 6.297601 4.843190 2.718927 2.735198 2.162790 39 H 8.230706 6.869922 5.065517 4.654217 3.406304 40 H 6.949757 6.155495 5.899068 4.635106 3.406656 41 H 4.469357 3.733313 4.042755 2.677134 2.147287 42 H 2.751506 4.143636 6.477115 6.201590 7.348249 43 H 3.087645 4.117306 6.093210 6.141288 7.420288 26 27 28 29 30 26 C 0.000000 27 C 1.385654 0.000000 28 C 2.407562 1.400214 0.000000 29 C 2.790558 2.428098 1.399007 0.000000 30 C 2.415980 2.790826 2.407722 1.386874 0.000000 31 C 3.721644 2.455564 1.437992 2.455489 3.722621 32 H 11.915596 13.235028 13.615459 12.741302 11.366200 33 H 11.058376 12.180547 12.161243 11.016045 9.766812 34 H 6.929356 8.208842 8.664661 7.961013 6.633753 35 H 8.111831 8.967481 8.854013 7.862023 6.875043 36 H 6.271985 7.336278 7.316264 6.227497 4.935933 37 H 2.909053 4.244440 5.283504 5.314637 4.316639 38 H 1.084495 2.132881 3.385594 3.874982 3.404115 39 H 2.148917 1.084065 2.156874 3.408859 3.874868 40 H 3.874760 3.409022 2.155636 1.084224 2.150297 41 H 3.394442 3.874153 3.393490 2.147309 1.083387 42 H 8.614042 9.729082 9.748622 8.658760 7.389576 43 H 8.521000 9.737143 9.983037 9.071067 7.754329 31 32 33 34 35 31 C 0.000000 32 H 15.027951 0.000000 33 H 13.451595 4.168866 0.000000 34 H 10.060799 5.527889 6.130000 0.000000 35 H 9.978602 7.859162 7.019929 4.186048 0.000000 36 H 8.635497 6.863358 4.858624 3.969895 5.128924 37 H 6.625771 9.746611 9.768414 4.952476 7.497442 38 H 4.586369 11.770895 11.273441 6.814414 8.472494 39 H 2.674211 14.048796 13.161371 8.986980 9.877139 40 H 2.674182 13.215338 11.196885 8.582293 8.035715 41 H 4.599937 10.737720 8.881427 6.243301 6.207030 42 H 11.057296 5.194254 2.568106 4.799997 6.247819 43 H 11.345552 4.809383 3.515002 4.755935 7.299625 36 37 38 39 40 36 H 0.000000 37 H 5.560266 0.000000 38 H 6.624665 2.242023 0.000000 39 H 8.337058 4.694667 2.459429 0.000000 40 H 6.547216 6.337569 4.959155 4.301930 0.000000 41 H 4.128653 4.791881 4.296530 4.958210 2.482362 42 H 2.486031 7.482778 8.847286 10.699160 8.922583 43 H 3.242217 6.969310 8.555838 10.609436 9.506762 41 42 43 41 H 0.000000 42 H 6.568033 0.000000 43 H 7.121176 1.780168 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277548 0.0637792 0.0618999 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3886815916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.001504 -0.001109 0.000736 Rot= 1.000000 0.000023 -0.000008 -0.000058 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2151 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1844 684. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364802 A.U. after 7 cycles NFock= 7 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 0.000006945 0.000008299 -0.000004105 2 9 0.000001868 0.000007965 -0.000000739 3 9 0.000009839 -0.000001351 -0.000001287 4 8 -0.000001756 0.000010143 0.000011998 5 1 0.000001638 0.000004728 -0.000001964 6 7 -0.000004252 -0.000010348 0.000016488 7 7 -0.000006127 0.000009414 -0.000005749 8 7 0.000012140 -0.000001161 0.000010308 9 7 0.000007019 0.000008440 0.000000074 10 7 -0.000004824 -0.000003446 0.000010443 11 6 0.000008447 0.000003967 -0.000030029 12 6 -0.000007612 0.000020662 -0.000013525 13 6 0.000013414 0.000009988 0.000001393 14 6 -0.000005455 -0.000054503 0.000004657 15 6 0.000007365 0.000047979 0.000033752 16 6 0.000011637 -0.000011436 -0.000001334 17 6 -0.000002626 -0.000007423 -0.000001532 18 6 -0.000005698 0.000025632 0.000000632 19 6 0.000000414 -0.000023261 0.000012390 20 6 -0.000010379 -0.000006597 -0.000012153 21 6 -0.000006062 0.000008266 -0.000040335 22 6 -0.000004950 -0.000004370 -0.000000037 23 6 -0.000010778 -0.000012177 0.000012409 24 6 -0.000000702 -0.000006593 -0.000006238 25 6 -0.000003476 -0.000013182 -0.000002417 26 6 -0.000009042 -0.000011123 0.000015112 27 6 -0.000002246 -0.000024283 -0.000011059 28 6 -0.000004590 0.000008224 0.000015350 29 6 0.000007683 -0.000000452 -0.000014987 30 6 0.000004931 0.000030328 0.000013874 31 6 0.000010980 -0.000007276 -0.000026136 32 1 -0.000001192 0.000000352 0.000005140 33 1 0.000002564 -0.000004601 0.000002567 34 1 -0.000001190 0.000006026 0.000002720 35 1 -0.000004129 -0.000002476 -0.000003618 36 1 0.000001235 -0.000008564 0.000004318 37 1 0.000000495 -0.000001272 -0.000003768 38 1 -0.000000362 0.000001653 -0.000000607 39 1 -0.000000614 -0.000003939 -0.000001470 40 1 0.000000412 -0.000000523 0.000000104 41 1 -0.000002926 -0.000002995 0.000006135 42 1 -0.000000333 0.000001931 -0.000000378 43 1 -0.000007703 0.000009354 0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054503 RMS 0.000012086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025180 RMS 0.000005971 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= -4.04D-08 DEPred=-2.72D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.95D-03 DXMaxT set to 3.28D-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 --- 0.00013 0.00169 0.00253 0.00854 0.01046 Eigenvalues --- 0.01348 0.01457 0.01544 0.01688 0.01788 Eigenvalues --- 0.01802 0.01869 0.01876 0.02023 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02179 0.02182 Eigenvalues --- 0.02204 0.02207 0.02213 0.02327 0.02388 Eigenvalues --- 0.02423 0.02473 0.02521 0.02528 0.02584 Eigenvalues --- 0.02851 0.03201 0.04429 0.04882 0.05635 Eigenvalues --- 0.05804 0.05991 0.06481 0.06770 0.07042 Eigenvalues --- 0.08506 0.08868 0.09355 0.10363 0.12531 Eigenvalues --- 0.13057 0.15253 0.15815 0.15878 0.15985 Eigenvalues --- 0.15999 0.16002 0.16006 0.16074 0.16240 Eigenvalues --- 0.16449 0.16896 0.17814 0.20437 0.20981 Eigenvalues --- 0.22013 0.22453 0.22848 0.23002 0.23649 Eigenvalues --- 0.23850 0.24116 0.24281 0.24598 0.24771 Eigenvalues --- 0.25008 0.25452 0.26037 0.26770 0.27616 Eigenvalues --- 0.29733 0.30271 0.30617 0.31149 0.32548 Eigenvalues --- 0.33346 0.33965 0.34422 0.34754 0.34960 Eigenvalues --- 0.35015 0.35165 0.35246 0.35299 0.35423 Eigenvalues --- 0.35435 0.35483 0.35565 0.35717 0.35888 Eigenvalues --- 0.35983 0.36165 0.37513 0.40136 0.41935 Eigenvalues --- 0.42490 0.43856 0.45740 0.46079 0.46694 Eigenvalues --- 0.46860 0.47792 0.48247 0.48888 0.50342 Eigenvalues --- 0.50713 0.51711 0.51880 0.53637 0.54228 Eigenvalues --- 0.54985 0.56894 0.58164 0.59185 0.64027 Eigenvalues --- 0.65994 0.69951 1.30336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.04444720D-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: 1.39379 -0.17848 -0.21532 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00149363 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000155 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 3.29519 -0.00000 -0.00001 -0.00001 -0.00002 3.29517 R2 3.23907 0.00000 0.00000 0.00001 0.00002 3.23909 R3 2.53565 -0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54984 0.00001 -0.00001 0.00001 -0.00000 2.54984 R5 1.84803 0.00000 0.00002 -0.00000 0.00002 1.84805 R6 2.60643 -0.00001 0.00001 -0.00003 -0.00002 2.60641 R7 2.56107 -0.00001 -0.00001 -0.00001 -0.00003 2.56105 R8 2.49866 0.00000 0.00000 0.00000 0.00000 2.49866 R9 2.55184 0.00001 0.00001 0.00000 0.00001 2.55185 R10 2.49601 0.00001 0.00001 0.00001 0.00001 2.49603 R11 2.53404 0.00001 -0.00000 0.00001 0.00000 2.53405 R12 2.74940 0.00001 0.00000 0.00002 0.00002 2.74941 R13 2.45747 0.00000 -0.00001 0.00000 -0.00001 2.45746 R14 2.60376 0.00001 0.00001 0.00002 0.00003 2.60379 R15 2.18835 0.00001 -0.00000 0.00000 0.00000 2.18835 R16 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R17 2.04161 -0.00000 0.00000 -0.00001 -0.00000 2.04161 R18 2.86570 0.00001 -0.00001 0.00002 0.00001 2.86570 R19 2.05420 0.00000 0.00001 -0.00001 0.00000 2.05420 R20 2.06610 -0.00001 0.00000 -0.00001 -0.00001 2.06610 R21 2.94923 0.00001 -0.00004 0.00013 0.00009 2.94932 R22 2.77757 -0.00001 0.00002 -0.00001 0.00000 2.77757 R23 2.79974 0.00000 0.00003 -0.00002 0.00002 2.79975 R24 2.78145 -0.00001 0.00004 -0.00001 0.00003 2.78148 R25 2.98085 -0.00001 -0.00004 -0.00012 -0.00015 2.98070 R26 2.54470 0.00001 -0.00000 0.00001 0.00001 2.54471 R27 2.04657 -0.00000 0.00000 -0.00001 -0.00000 2.04657 R28 2.74585 0.00000 0.00002 -0.00001 0.00001 2.74586 R29 2.54363 -0.00000 -0.00004 0.00000 -0.00004 2.54359 R30 2.05713 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R31 2.51844 -0.00000 -0.00003 -0.00001 -0.00004 2.51840 R32 2.79261 0.00001 0.00001 0.00003 0.00004 2.79265 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58553 0.00000 0.00000 0.00000 0.00000 2.58554 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04114 R36 2.78773 0.00000 0.00001 0.00000 0.00002 2.78775 R37 2.64826 0.00001 0.00001 0.00001 0.00002 2.64827 R38 2.64701 0.00003 0.00000 0.00003 0.00003 2.64704 R39 2.61851 -0.00002 -0.00001 -0.00002 -0.00003 2.61848 R40 2.04940 -0.00000 -0.00000 -0.00000 -0.00001 2.04939 R41 2.64602 0.00002 0.00001 0.00002 0.00003 2.64605 R42 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64374 0.00001 -0.00001 0.00001 0.00000 2.64374 R44 2.71741 -0.00002 0.00000 -0.00003 -0.00002 2.71739 R45 2.62081 -0.00002 0.00000 -0.00002 -0.00002 2.62079 R46 2.04889 0.00000 0.00000 0.00000 0.00001 2.04889 R47 2.04731 -0.00001 -0.00000 -0.00001 -0.00001 2.04729 A1 1.55362 0.00001 0.00001 0.00002 0.00002 1.55364 A2 1.87033 -0.00001 -0.00001 -0.00002 -0.00003 1.87030 A3 1.79474 0.00001 0.00003 0.00002 0.00005 1.79479 A4 1.79495 0.00001 0.00001 0.00002 0.00003 1.79498 A5 1.91219 -0.00001 -0.00000 -0.00001 -0.00001 1.91218 A6 2.09742 0.00001 0.00003 0.00001 0.00004 2.09745 A7 2.27355 0.00000 -0.00002 -0.00000 -0.00003 2.27353 A8 1.94954 -0.00001 0.00002 -0.00001 0.00002 1.94956 A9 1.99864 -0.00001 -0.00003 -0.00003 -0.00005 1.99859 A10 2.15952 0.00001 0.00001 0.00004 0.00005 2.15957 A11 2.12502 -0.00000 0.00001 -0.00001 0.00000 2.12502 A12 1.92423 -0.00000 -0.00002 -0.00001 -0.00003 1.92421 A13 2.21692 0.00000 -0.00001 0.00001 0.00000 2.21692 A14 2.14202 -0.00000 0.00002 -0.00000 0.00002 2.14205 A15 1.92409 0.00001 -0.00001 0.00001 0.00000 1.92409 A16 1.88817 -0.00001 -0.00001 0.00000 -0.00001 1.88816 A17 1.90408 0.00000 0.00001 0.00003 0.00004 1.90412 A18 1.96311 -0.00000 -0.00000 0.00001 0.00001 1.96313 A19 1.87334 -0.00001 0.00001 -0.00004 -0.00003 1.87331 A20 1.91047 0.00000 0.00000 -0.00001 -0.00001 1.91047 A21 1.97939 0.00001 -0.00001 0.00002 0.00001 1.97939 A22 2.00577 0.00000 0.00001 0.00001 0.00002 2.00580 A23 2.00190 -0.00001 0.00002 0.00003 0.00006 2.00195 A24 2.11750 -0.00001 0.00002 -0.00002 0.00000 2.11750 A25 2.10856 -0.00000 -0.00003 -0.00001 -0.00003 2.10853 A26 2.03225 -0.00000 0.00001 -0.00011 -0.00009 2.03216 A27 2.14738 0.00000 -0.00001 -0.00007 -0.00008 2.14729 A28 1.94749 -0.00000 -0.00001 0.00000 -0.00001 1.94748 A29 2.07657 -0.00001 -0.00006 0.00002 -0.00004 2.07653 A30 2.10620 0.00001 0.00006 0.00015 0.00022 2.10642 A31 2.10008 0.00000 0.00000 0.00002 0.00002 2.10011 A32 2.08538 0.00000 -0.00001 0.00000 -0.00001 2.08537 A33 2.09762 -0.00000 0.00001 -0.00003 -0.00002 2.09761 A34 2.10969 0.00001 0.00001 0.00000 0.00001 2.10970 A35 2.07432 -0.00001 -0.00000 -0.00001 -0.00001 2.07431 A36 2.08165 0.00000 -0.00000 0.00001 0.00000 2.08165 A37 2.01746 -0.00001 -0.00007 -0.00003 -0.00010 2.01736 A38 2.06535 0.00000 0.00004 0.00000 0.00004 2.06539 A39 2.18086 0.00001 0.00002 0.00003 0.00005 2.18091 A40 2.15352 0.00001 0.00012 0.00004 0.00016 2.15368 A41 2.06068 -0.00000 0.00004 -0.00000 0.00004 2.06071 A42 2.12914 0.00001 0.00004 -0.00000 0.00004 2.12917 A43 2.08481 -0.00000 -0.00010 0.00001 -0.00009 2.08472 A44 2.18392 -0.00001 -0.00002 -0.00002 -0.00004 2.18389 A45 2.03218 0.00000 0.00001 -0.00003 -0.00002 2.03216 A46 2.12859 0.00000 -0.00007 -0.00001 -0.00008 2.12851 A47 1.93499 -0.00000 0.00003 0.00004 0.00008 1.93507 A48 1.94949 0.00000 0.00003 -0.00001 0.00002 1.94950 A49 1.99287 -0.00000 -0.00001 -0.00000 -0.00002 1.99285 A50 2.19243 -0.00001 -0.00000 -0.00001 -0.00002 2.19241 A51 2.09781 0.00001 0.00002 0.00002 0.00003 2.09785 A52 1.93217 -0.00001 0.00000 -0.00002 -0.00002 1.93215 A53 2.10018 0.00000 -0.00006 -0.00000 -0.00006 2.10012 A54 2.25083 0.00001 0.00006 0.00003 0.00009 2.25091 A55 1.99651 0.00001 -0.00002 0.00002 -0.00000 1.99651 A56 2.07844 0.00000 -0.00003 0.00000 -0.00002 2.07842 A57 2.20822 -0.00001 0.00005 -0.00002 0.00003 2.20824 A58 2.11656 -0.00001 0.00003 -0.00003 0.00001 2.11657 A59 2.08746 0.00000 -0.00001 0.00001 0.00000 2.08746 A60 2.07916 0.00000 -0.00002 0.00001 -0.00001 2.07915 A61 2.10660 -0.00000 0.00001 -0.00001 0.00001 2.10661 A62 2.10117 0.00000 0.00002 -0.00000 0.00002 2.10119 A63 2.07539 0.00000 -0.00003 0.00001 -0.00003 2.07537 A64 2.08712 -0.00000 0.00001 -0.00001 0.00000 2.08712 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A66 2.09378 0.00000 -0.00001 0.00001 -0.00000 2.09378 A67 2.09998 0.00001 -0.00002 0.00002 -0.00000 2.09998 A68 2.09092 -0.00000 0.00001 -0.00001 -0.00000 2.09092 A69 2.09228 -0.00001 0.00001 -0.00001 0.00000 2.09228 A70 2.08734 -0.00000 0.00001 -0.00001 0.00000 2.08734 A71 2.09332 0.00000 -0.00001 0.00001 0.00000 2.09332 A72 2.10253 0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10615 -0.00000 0.00001 -0.00001 0.00000 2.10615 A74 2.07830 0.00000 -0.00001 0.00001 0.00000 2.07831 A75 2.09873 -0.00000 -0.00000 -0.00000 -0.00001 2.09872 A76 3.14178 -0.00001 -0.00003 -0.00007 -0.00010 3.14168 A77 3.14162 -0.00000 -0.00001 -0.00001 -0.00002 3.14161 D1 0.00860 0.00000 -0.00000 0.00002 0.00002 0.00862 D2 3.13773 -0.00000 -0.00000 -0.00000 -0.00001 3.13772 D3 -0.00918 -0.00000 0.00006 -0.00001 0.00004 -0.00914 D4 3.13099 -0.00000 0.00028 -0.00003 0.00025 3.13125 D5 -0.89791 0.00000 -0.00011 -0.00006 -0.00018 -0.89808 D6 1.64461 0.00000 -0.00008 -0.00005 -0.00013 1.64447 D7 2.86431 -0.00000 -0.00008 -0.00012 -0.00020 2.86410 D8 -0.00675 0.00000 0.00001 0.00000 0.00001 -0.00674 D9 3.13458 -0.00000 0.00001 -0.00001 0.00000 3.13458 D10 0.00548 0.00000 -0.00002 0.00002 0.00000 0.00548 D11 -3.13115 -0.00000 0.00002 -0.00007 -0.00005 -3.13120 D12 -0.00137 0.00000 -0.00001 0.00004 0.00003 -0.00134 D13 3.13372 0.00000 -0.00002 0.00000 -0.00002 3.13370 D14 0.00513 -0.00000 0.00000 -0.00003 -0.00003 0.00510 D15 -3.13621 -0.00000 0.00000 -0.00001 -0.00001 -3.13622 D16 -0.00276 -0.00000 0.00002 -0.00004 -0.00002 -0.00278 D17 3.13412 0.00000 -0.00002 0.00005 0.00003 3.13415 D18 -3.13699 -0.00000 0.00003 0.00000 0.00003 -3.13696 D19 -0.00012 0.00000 -0.00001 0.00009 0.00008 -0.00003 D20 -0.82834 0.00000 0.00019 0.00018 0.00037 -0.82797 D21 -2.98156 0.00000 0.00021 0.00016 0.00036 -2.98120 D22 1.22465 0.00000 0.00021 0.00015 0.00036 1.22501 D23 2.30523 0.00000 0.00018 0.00014 0.00032 2.30554 D24 0.15201 -0.00000 0.00019 0.00011 0.00031 0.15231 D25 -1.92497 -0.00000 0.00020 0.00011 0.00030 -1.92466 D26 -0.00543 -0.00000 -0.00005 -0.00003 -0.00007 -0.00551 D27 -3.13530 0.00000 -0.00005 -0.00000 -0.00005 -3.13535 D28 -0.00194 0.00000 0.00009 0.00002 0.00011 -0.00184 D29 -3.13776 0.00000 -0.00002 0.00001 -0.00002 -3.13778 D30 1.20778 0.00000 -0.00009 -0.00001 -0.00009 1.20769 D31 -1.29202 -0.00000 -0.00012 -0.00003 -0.00015 -1.29217 D32 -2.59640 0.00001 -0.00010 0.00007 -0.00003 -2.59643 D33 -2.96646 0.00000 -0.00011 0.00001 -0.00010 -2.96656 D34 0.81692 -0.00000 -0.00014 -0.00002 -0.00016 0.81677 D35 -0.48745 0.00001 -0.00012 0.00009 -0.00004 -0.48749 D36 -0.86410 -0.00000 -0.00010 -0.00002 -0.00012 -0.86422 D37 2.91928 -0.00001 -0.00013 -0.00005 -0.00018 2.91911 D38 1.61491 0.00000 -0.00011 0.00006 -0.00006 1.61485 D39 -0.03993 -0.00000 0.00009 -0.00007 0.00002 -0.03991 D40 -2.56071 0.00000 0.00011 0.00025 0.00036 -2.56035 D41 2.45094 0.00000 0.00012 -0.00005 0.00007 2.45101 D42 -0.06983 0.00001 0.00014 0.00027 0.00041 -0.06942 D43 0.07400 0.00000 -0.00010 0.00007 -0.00003 0.07397 D44 2.66963 -0.00000 -0.00003 -0.00007 -0.00011 2.66953 D45 -2.39710 -0.00001 -0.00007 -0.00001 -0.00008 -2.39718 D46 0.19853 -0.00001 -0.00001 -0.00015 -0.00015 0.19837 D47 -2.87105 0.00000 -0.00011 0.00044 0.00033 -2.87072 D48 0.28557 -0.00000 -0.00005 0.00044 0.00038 0.28596 D49 -0.28150 -0.00000 -0.00013 0.00013 0.00000 -0.28150 D50 2.87512 -0.00000 -0.00007 0.00013 0.00006 2.87518 D51 2.29822 0.00001 -0.00012 0.00048 0.00036 2.29858 D52 -0.82834 0.00001 -0.00007 0.00048 0.00041 -0.82793 D53 0.06333 -0.00000 0.00022 -0.00049 -0.00026 0.06307 D54 3.06754 -0.00000 0.00009 -0.00046 -0.00037 3.06717 D55 -2.48372 0.00000 0.00023 -0.00015 0.00009 -2.48363 D56 0.52049 0.00000 0.00010 -0.00012 -0.00002 0.52047 D57 1.23057 -0.00000 0.00028 -0.00045 -0.00018 1.23040 D58 -2.04841 -0.00000 0.00014 -0.00042 -0.00028 -2.04869 D59 -0.20606 0.00000 0.00006 -0.00017 -0.00010 -0.20617 D60 -2.55810 0.00000 0.00006 -0.00019 -0.00014 -2.55823 D61 2.32168 0.00001 0.00004 0.00016 0.00020 2.32187 D62 -0.03036 0.00001 0.00003 0.00014 0.00016 -0.03019 D63 3.13406 -0.00000 0.00002 -0.00005 -0.00003 3.13403 D64 -0.20987 -0.00000 0.00004 -0.00008 -0.00004 -0.20991 D65 -0.02267 -0.00000 -0.00004 -0.00005 -0.00009 -0.02276 D66 2.91658 -0.00000 -0.00002 -0.00008 -0.00009 2.91649 D67 -2.83347 -0.00000 0.00006 -0.00004 0.00001 -2.83345 D68 0.50853 -0.00000 0.00011 -0.00007 0.00004 0.50856 D69 0.50634 -0.00000 0.00004 -0.00002 0.00002 0.50636 D70 -2.43485 -0.00000 0.00009 -0.00005 0.00004 -2.43481 D71 -0.27068 0.00000 -0.00004 0.00003 -0.00001 -0.27069 D72 2.65547 0.00000 -0.00010 0.00006 -0.00004 2.65544 D73 2.74655 -0.00000 -0.00017 0.00006 -0.00010 2.74645 D74 -0.25207 -0.00000 -0.00003 0.00004 0.00001 -0.25206 D75 -0.11381 -0.00000 0.00061 0.00007 0.00069 -0.11312 D76 3.01463 -0.00001 0.00061 0.00005 0.00066 3.01529 D77 1.20554 0.00000 0.00055 0.00017 0.00072 1.20625 D78 -1.94921 0.00000 0.00055 0.00014 0.00069 -1.94852 D79 -2.73134 0.00000 0.00056 0.00021 0.00077 -2.73057 D80 0.39710 0.00000 0.00056 0.00019 0.00074 0.39784 D81 0.00837 0.00000 -0.00010 0.00000 -0.00009 0.00828 D82 -3.13950 0.00000 0.00003 0.00001 0.00005 -3.13945 D83 -3.13164 -0.00000 -0.00034 0.00002 -0.00033 -3.13197 D84 0.00367 0.00000 -0.00021 0.00003 -0.00019 0.00348 D85 -3.05357 -0.00000 -0.00274 0.00003 -0.00271 -3.05628 D86 0.08931 -0.00000 -0.00272 0.00003 -0.00269 0.08663 D87 0.09456 -0.00000 -0.00287 0.00002 -0.00285 0.09171 D88 -3.04574 -0.00000 -0.00285 0.00002 -0.00283 -3.04857 D89 -3.13508 -0.00000 -0.00014 -0.00000 -0.00015 -3.13523 D90 0.01262 -0.00000 -0.00034 -0.00001 -0.00035 0.01227 D91 0.00522 -0.00000 -0.00017 -0.00000 -0.00017 0.00505 D92 -3.13026 -0.00000 -0.00036 -0.00001 -0.00038 -3.13063 D93 3.13626 0.00000 0.00011 0.00000 0.00012 3.13637 D94 -0.00418 0.00000 0.00009 0.00000 0.00010 -0.00408 D95 -0.00407 0.00000 0.00013 0.00000 0.00014 -0.00393 D96 3.13868 0.00000 0.00011 0.00000 0.00012 3.13880 D97 -0.00266 0.00000 0.00009 0.00000 0.00009 -0.00258 D98 -3.14132 -0.00000 -0.00001 -0.00001 -0.00002 -3.14134 D99 3.13290 0.00000 0.00028 0.00001 0.00029 3.13319 D100 -0.00575 0.00000 0.00018 0.00000 0.00019 -0.00557 D101 -0.00110 -0.00000 0.00003 -0.00000 0.00003 -0.00107 D102 -3.14102 0.00000 -0.00002 0.00000 -0.00001 -3.14103 D103 3.13757 0.00000 0.00013 0.00001 0.00013 3.13771 D104 -0.00235 0.00000 0.00008 0.00001 0.00009 -0.00226 D105 0.00223 0.00000 -0.00006 0.00000 -0.00006 0.00217 D106 -3.14055 -0.00000 -0.00005 -0.00001 -0.00005 -3.14060 D107 -3.14103 -0.00000 -0.00001 -0.00000 -0.00002 -3.14105 D108 -0.00063 -0.00000 0.00000 -0.00001 -0.00001 -0.00064 D109 0.00039 -0.00000 -0.00002 -0.00000 -0.00003 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D111 -3.14001 0.00000 -0.00003 0.00000 -0.00003 -3.14004 D112 0.00041 0.00000 -0.00002 0.00000 -0.00001 0.00040 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.008653 0.000006 NO RMS Displacement 0.001494 0.000004 NO Predicted change in Energy=-2.497645D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645287 5.301468 7.296130 2 9 0 -1.111839 7.923107 3.843044 3 9 0 3.889214 9.620075 3.883118 4 8 0 3.114609 5.624594 4.903409 5 1 0 3.256677 5.387685 3.965291 6 7 0 5.256702 7.456404 0.950300 7 7 0 4.349637 6.052596 2.457998 8 7 0 4.951386 7.087906 3.082150 9 7 0 2.054160 7.542579 8.479242 10 7 0 -0.390876 9.413085 15.446652 11 6 0 4.555972 6.319538 1.180975 12 6 0 5.483741 7.914041 2.169861 13 6 0 4.939460 7.173122 4.534531 14 6 0 3.539555 6.927004 5.063076 15 6 0 2.419696 8.005553 4.927178 16 6 0 1.063569 7.510011 4.594914 17 6 0 0.117339 8.361341 4.155337 18 6 0 0.346393 9.792556 4.257773 19 6 0 1.634143 10.180506 4.203567 20 6 0 2.659482 9.344729 4.365407 21 6 0 3.075324 7.577778 6.296518 22 6 0 2.295725 6.917898 7.364550 23 6 0 1.007683 5.523061 8.871671 24 6 0 1.323274 6.765113 9.350942 25 6 0 0.953139 7.318294 10.667471 26 6 0 0.299283 6.534808 11.627972 27 6 0 -0.049631 7.068695 12.858101 28 6 0 0.257755 8.404468 13.144218 29 6 0 0.914120 9.196811 12.196273 30 6 0 1.257358 8.652208 10.967865 31 6 0 -0.101563 8.963115 14.419596 32 1 0 4.187992 5.672295 0.398137 33 1 0 6.011445 8.817922 2.437695 34 1 0 0.834186 6.459196 4.721614 35 1 0 -0.484568 10.428697 4.557508 36 1 0 3.702667 8.371646 6.689620 37 1 0 0.442880 4.734761 9.347329 38 1 0 0.063002 5.496824 11.420891 39 1 0 -0.555139 6.458906 13.598251 40 1 0 1.149953 10.230133 12.424696 41 1 0 1.765183 9.256427 10.225742 42 1 0 5.326194 8.148010 4.820325 43 1 0 5.584433 6.391032 4.944062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137950 0.000000 3 F 5.944260 5.281272 0.000000 4 O 2.826381 4.926499 4.195817 0.000000 5 H 3.701149 5.052448 4.280185 0.977944 0.000000 6 N 7.612859 7.010285 3.892675 4.855014 4.167717 7 N 5.593320 5.936740 3.869091 2.772818 1.977018 8 N 5.646174 6.167594 2.860357 2.971871 2.557876 9 N 2.567004 5.626960 5.367287 4.194020 5.144451 10 N 9.353200 11.721072 12.331963 11.738869 12.701580 11 C 6.848626 6.463909 4.317371 4.051788 3.210752 12 C 6.916495 6.804505 2.896260 4.280962 3.816524 13 C 4.688400 6.136680 2.741338 2.421589 2.518646 14 C 3.349201 4.910820 2.960945 1.379255 1.911715 15 C 3.677460 3.695115 2.419964 2.480410 2.911871 16 C 3.537318 2.338452 3.597679 2.802986 3.116153 17 C 4.643493 1.341810 3.985669 4.127108 4.328300 18 C 5.575716 2.406923 3.566749 5.044975 5.287550 19 C 5.776597 3.572988 2.345659 4.841270 5.065622 20 C 5.095654 4.064078 1.349318 3.786290 4.021807 21 C 2.868069 4.865298 3.264643 2.399422 3.203751 22 C 1.743730 5.002293 4.686292 2.898348 3.849668 23 C 1.714051 5.961517 7.069258 4.494057 5.398969 24 C 2.543266 6.132508 6.680715 4.928510 5.885626 25 C 3.989060 7.155609 7.742492 6.384746 7.345255 26 C 4.700820 8.032667 9.076852 7.346720 8.293296 27 C 6.077118 9.117541 10.127900 8.681876 9.635328 28 C 6.764169 9.413784 10.021635 9.154248 10.116680 29 C 6.302357 8.689261 8.839620 8.413605 9.367288 30 C 4.985939 7.543723 7.619519 7.028048 7.980629 31 C 8.197738 10.675472 11.286065 10.585239 11.547899 32 H 7.361058 6.709825 5.274403 4.631620 3.697694 33 H 7.418434 7.315522 2.690086 4.966764 4.657125 34 H 2.937064 2.588809 4.475202 2.435146 2.754745 35 H 6.190703 2.679908 4.498738 6.012747 6.305508 36 H 3.745218 5.611029 3.077309 3.329062 4.065083 37 H 2.444250 6.548270 8.099451 5.261023 6.108199 38 H 4.422154 8.043063 9.405271 7.197652 8.111563 39 H 6.774826 9.880175 11.141323 9.474355 10.414959 40 H 7.130167 9.169668 8.990788 9.035520 9.972418 41 H 4.923281 7.126979 6.698703 6.583190 7.508992 42 H 5.270815 6.515667 2.260585 3.356433 3.554346 43 H 4.715533 6.956979 3.798169 2.586332 2.717195 6 7 8 9 10 6 N 0.000000 7 N 2.250910 0.000000 8 N 2.184901 1.350383 0.000000 9 N 8.182217 6.613974 6.142414 0.000000 10 N 15.680177 14.229212 13.668472 7.617203 0.000000 11 C 1.355249 1.320840 2.088351 7.811504 15.412685 12 C 1.322235 2.198679 1.340959 7.190848 14.595596 13 C 3.609377 2.432172 1.454927 4.901245 12.349263 14 C 4.488183 2.864831 2.437873 3.775648 11.377501 15 C 4.915865 3.692637 3.264301 3.600712 10.979061 16 C 5.555938 4.181951 4.193060 4.008782 11.112934 17 C 6.124069 5.111126 5.112864 4.808098 11.351574 18 C 6.364600 5.766495 5.468381 5.079337 11.219561 19 C 5.579195 5.240283 4.671815 5.041475 11.449741 20 C 4.687673 4.163289 3.463066 4.531865 11.493622 21 C 5.775395 4.322533 3.753897 2.410042 9.955292 22 C 7.085194 5.389022 5.041863 1.300431 8.874917 23 C 9.194569 7.251502 7.177750 2.308153 7.766506 24 C 9.301641 7.561695 7.250183 1.377864 6.863508 25 C 10.628412 8.974054 8.577655 2.459857 5.388422 26 C 11.808388 10.036251 9.745720 3.742953 4.831471 27 C 13.042363 11.337909 10.980882 4.881077 3.509017 28 C 13.212870 11.682042 11.180730 5.072664 2.596003 29 C 12.180269 10.794576 10.188927 4.225221 3.509238 30 C 10.852479 9.420086 8.847451 2.838911 4.832715 31 C 14.574056 13.090612 12.553341 6.477103 1.158023 32 H 2.151760 2.100901 3.129002 8.564781 16.168406 33 H 2.153070 3.226305 2.128849 7.333955 14.511267 34 H 5.897108 4.200914 4.475987 4.096562 11.191633 35 H 7.403287 6.850383 6.548829 5.491340 10.936804 36 H 6.016019 4.868592 4.027546 2.570540 9.722515 37 H 10.054368 8.028843 8.069473 3.351663 7.731985 38 H 11.851065 9.950758 9.796042 4.099161 5.634701 39 H 13.955041 12.178964 11.887213 5.846968 3.488659 40 H 12.498829 11.270531 10.564452 4.858718 3.489117 41 H 10.072964 8.791006 8.116975 2.463948 5.650755 42 H 3.931951 3.305301 2.070157 4.945749 12.132771 43 H 4.146391 2.796386 2.086408 5.127025 12.455582 11 12 13 14 15 11 C 0.000000 12 C 2.093105 0.000000 13 C 3.481667 2.537098 0.000000 14 C 4.058673 3.622816 1.516466 0.000000 15 C 4.630373 4.123050 2.682596 1.560711 0.000000 16 C 5.026836 5.057869 3.890972 2.586421 1.481566 17 C 5.719899 5.739378 4.980813 3.820061 2.454214 18 C 6.264910 5.854959 5.294742 4.365339 2.817813 19 C 5.707909 4.908384 4.480961 3.867121 2.423041 20 C 4.784251 3.852756 3.153217 2.665833 1.471896 21 C 5.472136 4.789869 2.596795 1.469829 1.577318 22 C 6.610851 6.175803 3.881170 2.616099 2.671918 23 C 8.507146 8.406316 6.082134 4.784018 4.869864 24 C 8.797570 8.378392 6.036645 4.829483 4.723401 25 C 10.196643 9.648350 7.316064 6.184812 5.964401 26 C 11.282973 10.873672 8.500329 7.331510 7.180521 27 C 12.574899 12.065293 9.704832 8.582817 8.359116 28 C 12.881801 12.165030 9.877312 8.846353 8.506049 29 C 11.953183 11.093055 8.888249 7.932681 7.518351 30 C 10.587985 9.788365 7.558661 6.561348 6.185394 31 C 14.280834 13.503784 11.239684 10.244410 9.868114 32 H 1.080355 3.137418 4.463960 4.874056 5.392882 33 H 3.152724 1.080374 2.872496 4.071662 4.445012 34 H 5.138805 5.499671 4.171086 2.766669 2.224256 35 H 7.327565 6.902541 6.326086 5.358266 3.800399 36 H 5.940071 4.879534 2.758718 2.181568 2.210485 37 H 9.279999 9.329209 7.023380 5.722774 5.843254 38 H 11.212471 10.991310 8.603010 7.386044 7.349560 39 H 13.428761 13.007443 10.623170 9.478124 9.296734 40 H 12.382043 11.371352 9.271482 8.415124 7.922991 41 H 9.910682 8.973678 6.841497 5.935295 5.483416 42 H 4.145047 2.665431 1.087036 2.177582 2.911948 43 H 3.901752 3.166368 1.093331 2.117300 3.552819 16 17 18 19 20 16 C 0.000000 17 C 1.346604 0.000000 18 C 2.416199 1.453044 0.000000 19 C 2.758668 2.369047 1.346011 0.000000 20 C 2.442499 2.733802 2.358499 1.332680 0.000000 21 C 2.635755 3.734743 4.063101 3.637532 2.650327 22 C 3.088638 4.138592 4.660002 4.590655 3.875137 23 C 4.716115 5.576052 6.320914 6.623854 6.135145 24 C 4.821008 5.567453 6.005004 6.185225 5.770220 25 C 6.076586 6.647887 6.897415 7.101977 6.836232 26 C 7.141362 7.694778 8.058224 8.378231 8.137017 27 C 8.349505 8.799825 9.030055 9.349835 9.200298 28 C 8.633654 8.990082 8.994640 9.218676 9.149859 29 C 7.787701 8.123394 7.981040 8.085136 8.024378 30 C 6.477397 6.913378 6.866992 6.945026 6.785130 31 C 9.999670 10.284214 10.205453 10.433693 10.433394 32 H 5.545463 6.157737 6.828706 6.428640 5.618038 33 H 5.553890 6.156236 6.029545 4.912811 3.902468 34 H 1.082997 2.110141 3.400644 3.841413 3.432913 35 H 3.304066 2.190433 1.088582 2.162362 3.331207 36 H 3.477793 4.390589 4.381489 3.705567 2.727104 37 H 5.538295 6.341517 7.175944 7.585086 7.140356 38 H 7.186655 7.810038 8.357265 8.746149 8.445587 39 H 9.207883 9.656092 9.958439 10.339407 10.193487 40 H 8.289271 8.540549 8.218017 8.235524 8.247106 41 H 5.937040 6.353455 6.157682 6.094069 5.928836 42 H 4.315996 5.255462 5.274412 4.259421 2.958114 43 H 4.670356 5.864582 6.283186 5.523879 4.196964 21 22 23 24 25 21 C 0.000000 22 C 1.477806 0.000000 23 C 3.889527 2.424054 0.000000 24 C 3.613808 2.216925 1.368208 0.000000 25 C 4.865823 3.587777 2.539830 1.475215 0.000000 26 C 6.100704 4.723273 3.020374 2.507282 1.401406 27 C 7.285526 5.975161 4.404376 3.778518 2.422129 28 C 7.450712 6.306170 5.207644 4.267524 2.792420 29 C 6.488388 5.517955 4.955621 3.765166 2.422309 30 C 5.126488 4.131576 3.774643 2.485943 1.400754 31 C 8.831543 7.726809 6.621470 5.705491 4.230398 32 H 6.297603 7.325511 9.051929 9.463275 10.891869 33 H 5.004925 6.456823 8.791461 8.601509 9.775712 34 H 2.958758 3.054769 4.257866 4.665133 6.008778 35 H 4.881058 5.285378 6.701050 6.298186 7.005230 36 H 1.085502 2.132698 4.487619 3.914728 4.949016 37 H 4.931527 3.482892 1.080125 2.213015 2.945808 38 H 6.297909 4.843388 2.718756 2.735239 2.162808 39 H 8.230883 6.870016 5.065449 4.654227 3.406306 40 H 6.949576 6.155386 5.899217 4.635124 3.406667 41 H 4.469131 3.733177 4.042937 2.677163 2.147300 42 H 2.751495 4.143670 6.477137 6.201795 7.348548 43 H 3.087577 4.117275 6.093122 6.141499 7.420655 26 27 28 29 30 26 C 0.000000 27 C 1.385639 0.000000 28 C 2.407562 1.400228 0.000000 29 C 2.790565 2.428109 1.399008 0.000000 30 C 2.415995 2.790829 2.407716 1.386864 0.000000 31 C 3.721628 2.455563 1.437979 2.455482 3.722603 32 H 11.915334 13.234731 13.615217 12.741133 11.366075 33 H 11.059050 12.181186 12.161642 11.016175 9.766914 34 H 6.927453 8.207012 8.663522 7.960619 6.633553 35 H 8.109763 8.965413 8.853255 7.862862 6.876256 36 H 6.272505 7.336729 7.316443 6.227369 4.935750 37 H 2.908973 4.244448 5.283691 5.314926 4.316932 38 H 1.084492 2.132848 3.385584 3.874987 3.404140 39 H 2.148906 1.084068 2.156885 3.408870 3.874874 40 H 3.874769 3.409037 2.155640 1.084227 2.150288 41 H 3.394454 3.874150 3.393476 2.147290 1.083380 42 H 8.614889 9.729865 9.748951 8.658579 7.389309 43 H 8.522214 9.738271 9.983486 9.070765 7.753883 31 32 33 34 35 31 C 0.000000 32 H 15.027677 0.000000 33 H 13.451984 4.168902 0.000000 34 H 10.059626 5.528082 6.130570 0.000000 35 H 9.977745 7.858533 7.020427 4.186046 0.000000 36 H 8.635654 6.863293 4.858856 3.969722 5.129357 37 H 6.625956 9.746429 9.768529 4.952174 7.498229 38 H 4.586337 11.770618 11.274372 6.811842 8.469310 39 H 2.674211 14.048454 13.162180 8.984703 9.874171 40 H 2.674182 13.215207 11.196813 8.582374 8.037644 41 H 4.599911 10.737683 8.881256 6.243931 6.210030 42 H 11.057619 5.194267 2.568126 4.799997 6.247844 43 H 11.346008 4.809581 3.514826 4.755941 7.299653 36 37 38 39 40 36 H 0.000000 37 H 5.560266 0.000000 38 H 6.625458 2.241586 0.000000 39 H 8.337665 4.694577 2.459389 0.000000 40 H 6.546863 6.337922 4.959164 4.301945 0.000000 41 H 4.128055 4.792239 4.296558 4.958209 2.482340 42 H 2.485984 7.482700 8.848585 10.700240 8.922034 43 H 3.242044 6.969043 8.557752 10.611029 9.505956 41 42 43 41 H 0.000000 42 H 6.567185 0.000000 43 H 7.119923 1.780160 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277779 0.0637802 0.0619016 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4005192066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.002682 -0.001833 0.001215 Rot= 1.000000 0.000037 -0.000010 -0.000099 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3069 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2041 1750. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364805 A.U. after 7 cycles NFock= 7 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 0.000000334 -0.000000681 -0.000005815 2 9 0.000002624 0.000005862 0.000001387 3 9 0.000006071 0.000000244 -0.000001411 4 8 0.000000792 0.000006686 0.000007978 5 1 0.000002394 0.000004202 0.000004379 6 7 0.000006904 0.000004870 -0.000002223 7 7 -0.000005438 0.000002175 0.000000504 8 7 0.000007868 -0.000002677 0.000002022 9 7 0.000003470 0.000007592 0.000004124 10 7 -0.000002417 -0.000000408 0.000009244 11 6 0.000009496 0.000012440 -0.000001271 12 6 -0.000012718 0.000003447 -0.000018496 13 6 0.000006404 0.000006587 -0.000001618 14 6 -0.000010140 -0.000042869 0.000004867 15 6 0.000013663 0.000037661 0.000012914 16 6 0.000002928 -0.000004091 -0.000001056 17 6 -0.000003234 -0.000009580 -0.000000497 18 6 -0.000003669 0.000017255 -0.000002254 19 6 0.000003245 -0.000000247 0.000006746 20 6 -0.000012103 -0.000015034 0.000000975 21 6 -0.000003109 0.000003289 -0.000025067 22 6 -0.000003338 -0.000003789 0.000003871 23 6 -0.000003087 -0.000007843 0.000001353 24 6 0.000001428 -0.000001050 -0.000003364 25 6 -0.000001938 -0.000005675 -0.000002722 26 6 -0.000004590 -0.000009161 0.000004505 27 6 -0.000003558 -0.000012187 -0.000000477 28 6 -0.000001339 0.000003549 0.000008017 29 6 0.000004239 0.000001492 -0.000007015 30 6 0.000002575 0.000012342 0.000006776 31 6 0.000003761 -0.000011139 -0.000017307 32 1 -0.000000273 0.000002422 0.000004399 33 1 0.000001100 -0.000003022 0.000002968 34 1 -0.000000055 0.000004473 -0.000000302 35 1 -0.000002709 -0.000003213 -0.000001346 36 1 -0.000000604 -0.000004824 0.000004297 37 1 0.000001519 0.000000128 -0.000003347 38 1 0.000000443 0.000001840 0.000000038 39 1 0.000000043 -0.000002698 -0.000001467 40 1 -0.000000233 -0.000002657 0.000000666 41 1 -0.000001453 -0.000002707 0.000002979 42 1 -0.000000821 0.000001489 0.000000294 43 1 -0.000004473 0.000005507 0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042869 RMS 0.000007984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015900 RMS 0.000004172 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= -2.93D-08 DEPred=-2.50D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.08D-03 DXMaxT set to 3.28D-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 --- 0.00014 0.00170 0.00274 0.00801 0.01009 Eigenvalues --- 0.01356 0.01457 0.01542 0.01685 0.01788 Eigenvalues --- 0.01804 0.01874 0.01876 0.02006 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02179 0.02182 Eigenvalues --- 0.02204 0.02207 0.02215 0.02278 0.02386 Eigenvalues --- 0.02403 0.02458 0.02517 0.02536 0.02583 Eigenvalues --- 0.02809 0.03231 0.04378 0.04894 0.05636 Eigenvalues --- 0.05808 0.05982 0.06492 0.06699 0.07044 Eigenvalues --- 0.08451 0.08628 0.09241 0.10419 0.12540 Eigenvalues --- 0.12946 0.15368 0.15792 0.15872 0.15986 Eigenvalues --- 0.15997 0.16001 0.16005 0.16067 0.16122 Eigenvalues --- 0.16423 0.16893 0.17805 0.20493 0.20831 Eigenvalues --- 0.22006 0.22438 0.22866 0.22972 0.23718 Eigenvalues --- 0.23871 0.24106 0.24267 0.24607 0.24686 Eigenvalues --- 0.25008 0.25441 0.26026 0.26474 0.27736 Eigenvalues --- 0.29819 0.30297 0.30672 0.31077 0.32507 Eigenvalues --- 0.33349 0.34139 0.34425 0.34867 0.34967 Eigenvalues --- 0.35084 0.35192 0.35270 0.35294 0.35420 Eigenvalues --- 0.35440 0.35527 0.35578 0.35727 0.35901 Eigenvalues --- 0.35982 0.36172 0.38073 0.40063 0.41926 Eigenvalues --- 0.42498 0.43575 0.45746 0.45959 0.46568 Eigenvalues --- 0.46694 0.47780 0.48282 0.48886 0.50276 Eigenvalues --- 0.50583 0.51582 0.51844 0.53680 0.53799 Eigenvalues --- 0.55032 0.56983 0.57100 0.58606 0.63286 Eigenvalues --- 0.64421 0.68997 1.29944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.94366436D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43168 -0.50739 -0.05032 0.12604 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027760 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00001 -0.00000 -0.00001 3.29516 R2 3.23909 -0.00000 0.00001 -0.00000 0.00001 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53566 R4 2.54984 0.00001 0.00000 0.00000 0.00001 2.54985 R5 1.84805 -0.00001 0.00000 -0.00001 -0.00000 1.84804 R6 2.60641 -0.00001 -0.00001 -0.00002 -0.00003 2.60638 R7 2.56105 -0.00000 -0.00001 0.00000 -0.00001 2.56104 R8 2.49866 -0.00001 0.00000 -0.00000 -0.00000 2.49866 R9 2.55185 -0.00000 0.00000 -0.00001 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00001 2.49603 R11 2.53405 0.00001 0.00000 0.00000 0.00001 2.53405 R12 2.74941 0.00001 0.00001 0.00000 0.00001 2.74942 R13 2.45746 0.00000 0.00000 0.00000 0.00001 2.45746 R14 2.60379 0.00000 0.00001 -0.00000 0.00001 2.60379 R15 2.18835 0.00001 0.00000 0.00000 0.00000 2.18835 R16 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00001 2.04161 R18 2.86570 0.00001 0.00001 0.00001 0.00002 2.86572 R19 2.05420 0.00000 -0.00000 -0.00000 -0.00000 2.05420 R20 2.06610 -0.00001 -0.00001 -0.00000 -0.00001 2.06609 R21 2.94932 0.00001 0.00005 0.00005 0.00011 2.94942 R22 2.77757 -0.00001 -0.00000 -0.00001 -0.00001 2.77756 R23 2.79975 0.00000 -0.00000 0.00001 0.00000 2.79976 R24 2.78148 -0.00001 0.00000 -0.00002 -0.00002 2.78146 R25 2.98070 -0.00000 -0.00006 -0.00003 -0.00009 2.98061 R26 2.54471 0.00000 0.00001 -0.00000 0.00001 2.54472 R27 2.04657 -0.00000 -0.00000 -0.00000 -0.00001 2.04656 R28 2.74586 0.00001 -0.00000 0.00001 0.00001 2.74586 R29 2.54359 0.00000 -0.00000 0.00000 -0.00000 2.54359 R30 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R31 2.51840 0.00000 -0.00001 0.00001 -0.00000 2.51840 R32 2.79265 0.00000 0.00001 0.00000 0.00002 2.79267 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58554 0.00001 0.00000 0.00001 0.00001 2.58554 R35 2.04114 -0.00000 0.00000 -0.00000 -0.00000 2.04114 R36 2.78775 0.00000 0.00000 0.00000 0.00000 2.78776 R37 2.64827 0.00001 0.00000 0.00000 0.00001 2.64828 R38 2.64704 0.00001 0.00002 0.00000 0.00002 2.64706 R39 2.61848 -0.00000 -0.00001 0.00000 -0.00001 2.61847 R40 2.04939 -0.00000 -0.00000 -0.00001 -0.00001 2.04939 R41 2.64605 0.00001 0.00001 0.00000 0.00001 2.64606 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64374 0.00001 0.00001 0.00000 0.00001 2.64375 R44 2.71739 -0.00001 -0.00001 -0.00001 -0.00002 2.71737 R45 2.62079 -0.00001 -0.00001 -0.00000 -0.00001 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04729 -0.00000 -0.00000 -0.00000 -0.00001 2.04729 A1 1.55364 -0.00000 0.00001 -0.00000 0.00001 1.55365 A2 1.87030 -0.00000 -0.00001 0.00001 0.00000 1.87030 A3 1.79479 -0.00001 0.00002 -0.00002 -0.00000 1.79479 A4 1.79498 -0.00000 0.00001 -0.00001 -0.00000 1.79498 A5 1.91218 -0.00001 -0.00001 0.00000 -0.00000 1.91218 A6 2.09745 0.00000 0.00001 -0.00001 -0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00001 0.00000 2.27353 A8 1.94956 -0.00001 -0.00000 -0.00001 -0.00001 1.94955 A9 1.99859 0.00001 -0.00002 0.00002 0.00000 1.99860 A10 2.15957 -0.00000 0.00002 0.00000 0.00002 2.15959 A11 2.12502 -0.00001 -0.00001 -0.00002 -0.00003 2.12500 A12 1.92421 0.00001 -0.00001 0.00001 0.00000 1.92421 A13 2.21692 -0.00000 0.00001 0.00000 0.00001 2.21693 A14 2.14205 -0.00001 0.00000 -0.00001 -0.00001 2.14203 A15 1.92409 0.00002 0.00001 0.00002 0.00002 1.92411 A16 1.88816 -0.00001 -0.00000 0.00000 -0.00000 1.88816 A17 1.90412 -0.00000 0.00001 -0.00000 0.00001 1.90413 A18 1.96313 -0.00000 0.00001 -0.00001 -0.00000 1.96312 A19 1.87331 -0.00001 -0.00002 -0.00001 -0.00002 1.87329 A20 1.91047 0.00000 -0.00000 -0.00000 -0.00001 1.91046 A21 1.97939 0.00001 0.00001 0.00003 0.00004 1.97944 A22 2.00580 0.00001 0.00001 0.00003 0.00003 2.00583 A23 2.00195 -0.00000 0.00002 -0.00001 0.00001 2.00196 A24 2.11750 -0.00001 -0.00000 -0.00004 -0.00004 2.11746 A25 2.10853 -0.00000 -0.00001 -0.00002 -0.00003 2.10849 A26 2.03216 -0.00000 -0.00005 -0.00003 -0.00008 2.03208 A27 2.14729 0.00001 -0.00004 0.00001 -0.00003 2.14726 A28 1.94748 -0.00000 -0.00000 -0.00001 -0.00001 1.94746 A29 2.07653 -0.00000 0.00001 0.00001 0.00002 2.07655 A30 2.10642 0.00001 0.00008 0.00003 0.00011 2.10652 A31 2.10011 0.00000 0.00001 0.00000 0.00002 2.10012 A32 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08538 A33 2.09761 -0.00000 -0.00001 -0.00001 -0.00002 2.09759 A34 2.10970 0.00000 0.00000 -0.00000 0.00000 2.10970 A35 2.07431 -0.00000 -0.00001 -0.00001 -0.00002 2.07429 A36 2.08165 0.00000 0.00000 0.00002 0.00002 2.08167 A37 2.01736 -0.00001 -0.00003 -0.00001 -0.00003 2.01732 A38 2.06539 -0.00000 0.00001 -0.00001 -0.00001 2.06538 A39 2.18091 0.00001 0.00002 0.00002 0.00004 2.18095 A40 2.15368 0.00000 0.00004 0.00000 0.00004 2.15372 A41 2.06071 -0.00001 0.00000 -0.00000 0.00000 2.06071 A42 2.12917 -0.00000 0.00001 -0.00001 -0.00001 2.12917 A43 2.08472 0.00001 -0.00001 0.00001 0.00000 2.08473 A44 2.18389 -0.00001 -0.00001 -0.00002 -0.00003 2.18385 A45 2.03216 0.00000 -0.00001 0.00000 -0.00001 2.03215 A46 2.12851 0.00000 0.00000 0.00003 0.00003 2.12853 A47 1.93507 -0.00000 0.00003 0.00002 0.00004 1.93511 A48 1.94950 0.00000 -0.00001 -0.00002 -0.00003 1.94947 A49 1.99285 0.00001 -0.00000 0.00001 0.00001 1.99286 A50 2.19241 -0.00001 -0.00001 -0.00001 -0.00002 2.19240 A51 2.09785 0.00000 0.00001 -0.00000 0.00001 2.09786 A52 1.93215 -0.00000 -0.00001 0.00000 -0.00001 1.93214 A53 2.10012 -0.00000 0.00000 -0.00001 -0.00001 2.10011 A54 2.25091 0.00000 0.00001 0.00001 0.00002 2.25093 A55 1.99651 0.00000 0.00001 0.00000 0.00001 1.99652 A56 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A57 2.20824 -0.00000 -0.00001 -0.00000 -0.00001 2.20823 A58 2.11657 -0.00000 -0.00001 0.00000 -0.00001 2.11656 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07915 0.00000 0.00001 0.00000 0.00001 2.07916 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10660 A62 2.10119 0.00000 -0.00000 0.00000 -0.00000 2.10119 A63 2.07537 0.00000 0.00001 0.00000 0.00001 2.07537 A64 2.08712 -0.00000 -0.00000 -0.00000 -0.00001 2.08712 A65 2.10228 0.00000 0.00000 0.00000 0.00000 2.10229 A66 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A67 2.09998 0.00000 0.00001 0.00001 0.00001 2.09999 A68 2.09092 -0.00000 -0.00000 -0.00001 -0.00001 2.09091 A69 2.09228 -0.00000 -0.00000 -0.00000 -0.00000 2.09228 A70 2.08734 -0.00000 -0.00000 -0.00000 -0.00001 2.08733 A71 2.09332 0.00000 0.00000 0.00000 0.00001 2.09332 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10615 -0.00000 -0.00000 0.00000 -0.00000 2.10615 A74 2.07831 0.00000 0.00001 -0.00000 0.00000 2.07831 A75 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A76 3.14168 -0.00000 -0.00004 0.00001 -0.00003 3.14165 A77 3.14161 0.00000 -0.00001 0.00001 -0.00000 3.14161 D1 0.00862 -0.00000 0.00001 0.00000 0.00002 0.00863 D2 3.13772 -0.00000 -0.00001 -0.00004 -0.00004 3.13768 D3 -0.00914 0.00000 -0.00001 -0.00001 -0.00002 -0.00916 D4 3.13125 0.00000 -0.00003 0.00002 -0.00001 3.13123 D5 -0.89808 0.00000 -0.00004 0.00010 0.00006 -0.89802 D6 1.64447 0.00000 -0.00002 0.00012 0.00010 1.64457 D7 2.86410 0.00000 -0.00006 0.00010 0.00004 2.86415 D8 -0.00674 -0.00000 0.00000 -0.00001 -0.00001 -0.00674 D9 3.13458 -0.00000 -0.00000 -0.00001 -0.00001 3.13457 D10 0.00548 0.00000 0.00001 0.00002 0.00003 0.00551 D11 -3.13120 -0.00000 -0.00003 -0.00003 -0.00007 -3.13126 D12 -0.00134 0.00000 0.00002 0.00002 0.00004 -0.00131 D13 3.13370 0.00000 0.00000 -0.00001 -0.00001 3.13369 D14 0.00510 -0.00000 -0.00001 -0.00001 -0.00002 0.00508 D15 -3.13622 -0.00000 -0.00001 -0.00000 -0.00001 -3.13624 D16 -0.00278 -0.00000 -0.00002 -0.00003 -0.00004 -0.00283 D17 3.13415 0.00000 0.00002 0.00002 0.00005 3.13419 D18 -3.13696 -0.00000 0.00000 0.00001 0.00001 -3.13695 D19 -0.00003 0.00000 0.00004 0.00006 0.00010 0.00007 D20 -0.82797 -0.00000 0.00010 -0.00003 0.00007 -0.82790 D21 -2.98120 -0.00000 0.00009 -0.00003 0.00006 -2.98114 D22 1.22501 0.00000 0.00009 -0.00003 0.00006 1.22507 D23 2.30554 -0.00000 0.00008 -0.00007 0.00001 2.30556 D24 0.15231 -0.00000 0.00007 -0.00007 0.00000 0.15232 D25 -1.92466 0.00000 0.00007 -0.00006 0.00001 -1.92466 D26 -0.00551 0.00000 -0.00001 0.00000 -0.00001 -0.00552 D27 -3.13535 0.00000 0.00001 0.00004 0.00005 -3.13531 D28 -0.00184 0.00000 0.00000 -0.00001 -0.00001 -0.00184 D29 -3.13778 -0.00000 -0.00000 -0.00001 -0.00001 -3.13779 D30 1.20769 0.00000 -0.00002 -0.00002 -0.00004 1.20765 D31 -1.29217 -0.00000 -0.00004 -0.00007 -0.00011 -1.29228 D32 -2.59643 0.00000 0.00002 -0.00002 -0.00000 -2.59643 D33 -2.96656 0.00000 -0.00001 -0.00002 -0.00002 -2.96658 D34 0.81677 -0.00000 -0.00003 -0.00007 -0.00010 0.81667 D35 -0.48749 0.00000 0.00002 -0.00001 0.00001 -0.48748 D36 -0.86422 -0.00000 -0.00002 -0.00003 -0.00005 -0.86427 D37 2.91911 -0.00001 -0.00004 -0.00008 -0.00013 2.91898 D38 1.61485 0.00000 0.00001 -0.00003 -0.00002 1.61483 D39 -0.03991 -0.00001 -0.00003 -0.00005 -0.00009 -0.04000 D40 -2.56035 -0.00000 0.00013 0.00000 0.00013 -2.56022 D41 2.45101 0.00000 -0.00001 0.00000 -0.00001 2.45100 D42 -0.06942 0.00000 0.00015 0.00006 0.00021 -0.06922 D43 0.07397 0.00000 0.00004 0.00003 0.00006 0.07403 D44 2.66953 -0.00000 -0.00004 -0.00006 -0.00010 2.66942 D45 -2.39718 -0.00000 0.00001 0.00001 0.00002 -2.39716 D46 0.19837 -0.00001 -0.00007 -0.00008 -0.00015 0.19823 D47 -2.87072 -0.00000 0.00019 0.00006 0.00025 -2.87047 D48 0.28596 -0.00000 0.00019 0.00004 0.00023 0.28619 D49 -0.28150 -0.00000 0.00004 0.00001 0.00005 -0.28144 D50 2.87518 -0.00000 0.00004 -0.00001 0.00004 2.87522 D51 2.29858 0.00001 0.00021 0.00007 0.00028 2.29886 D52 -0.82793 0.00000 0.00021 0.00005 0.00026 -0.82766 D53 0.06307 -0.00000 -0.00020 -0.00002 -0.00022 0.06285 D54 3.06717 -0.00000 -0.00020 -0.00005 -0.00026 3.06691 D55 -2.48363 0.00000 -0.00003 0.00004 0.00001 -2.48362 D56 0.52047 0.00000 -0.00004 0.00001 -0.00003 0.52044 D57 1.23040 -0.00000 -0.00017 -0.00002 -0.00019 1.23021 D58 -2.04869 -0.00000 -0.00018 -0.00005 -0.00023 -2.04892 D59 -0.20617 0.00000 -0.00007 -0.00002 -0.00009 -0.20626 D60 -2.55823 0.00000 -0.00009 -0.00004 -0.00013 -2.55836 D61 2.32187 0.00000 0.00008 0.00003 0.00011 2.32199 D62 -0.03019 0.00000 0.00006 0.00001 0.00008 -0.03012 D63 3.13403 -0.00000 -0.00002 0.00000 -0.00002 3.13401 D64 -0.20991 -0.00000 -0.00003 0.00001 -0.00002 -0.20993 D65 -0.02276 0.00000 -0.00003 0.00002 -0.00000 -0.02276 D66 2.91649 0.00000 -0.00003 0.00003 -0.00000 2.91649 D67 -2.83345 -0.00000 -0.00001 -0.00005 -0.00006 -2.83351 D68 0.50856 -0.00000 -0.00002 -0.00003 -0.00005 0.50852 D69 0.50636 -0.00000 -0.00000 -0.00005 -0.00006 0.50630 D70 -2.43481 -0.00000 -0.00001 -0.00004 -0.00005 -2.43486 D71 -0.27069 0.00000 0.00001 0.00008 0.00009 -0.27060 D72 2.65544 0.00000 0.00002 0.00006 0.00007 2.65551 D73 2.74645 -0.00000 0.00000 -0.00008 -0.00008 2.74636 D74 -0.25206 -0.00000 0.00001 -0.00005 -0.00005 -0.25211 D75 -0.11312 -0.00000 0.00001 -0.00014 -0.00013 -0.11325 D76 3.01529 -0.00001 -0.00001 -0.00019 -0.00019 3.01509 D77 1.20625 0.00000 0.00005 -0.00010 -0.00005 1.20621 D78 -1.94852 0.00000 0.00003 -0.00014 -0.00011 -1.94863 D79 -2.73057 0.00000 0.00009 -0.00007 0.00002 -2.73055 D80 0.39784 -0.00000 0.00007 -0.00011 -0.00004 0.39780 D81 0.00828 -0.00000 0.00001 0.00001 0.00002 0.00830 D82 -3.13945 -0.00000 0.00001 0.00001 0.00002 -3.13943 D83 -3.13197 -0.00000 0.00003 -0.00001 0.00001 -3.13196 D84 0.00348 -0.00000 0.00003 -0.00001 0.00002 0.00350 D85 -3.05628 0.00000 0.00018 -0.00003 0.00015 -3.05613 D86 0.08663 -0.00000 0.00018 -0.00004 0.00014 0.08676 D87 0.09171 -0.00000 0.00018 -0.00003 0.00015 0.09186 D88 -3.04857 -0.00000 0.00018 -0.00005 0.00013 -3.04844 D89 -3.13523 -0.00000 0.00000 -0.00001 -0.00000 -3.13524 D90 0.01227 -0.00000 0.00001 -0.00000 0.00001 0.01228 D91 0.00505 0.00000 0.00001 0.00000 0.00001 0.00506 D92 -3.13063 0.00000 0.00002 0.00001 0.00003 -3.13061 D93 3.13637 0.00000 -0.00000 0.00001 0.00000 3.13638 D94 -0.00408 0.00000 -0.00000 0.00001 0.00001 -0.00408 D95 -0.00393 -0.00000 -0.00001 -0.00001 -0.00001 -0.00394 D96 3.13880 -0.00000 -0.00000 -0.00001 -0.00001 3.13879 D97 -0.00258 -0.00000 -0.00000 -0.00000 -0.00001 -0.00258 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13319 -0.00000 -0.00001 -0.00001 -0.00002 3.13317 D100 -0.00557 -0.00000 -0.00001 -0.00000 -0.00001 -0.00558 D101 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D102 -3.14103 0.00000 0.00001 0.00000 0.00001 -3.14102 D103 3.13771 -0.00000 -0.00001 -0.00000 -0.00001 3.13770 D104 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D105 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D106 -3.14060 0.00000 -0.00000 0.00000 0.00000 -3.14060 D107 -3.14105 -0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D108 -0.00064 -0.00000 -0.00001 -0.00000 -0.00001 -0.00065 D109 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D110 3.14081 0.00000 -0.00000 0.00001 0.00000 3.14081 D111 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D112 0.00040 0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001961 0.000006 NO RMS Displacement 0.000278 0.000004 NO Predicted change in Energy=-8.413651D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644980 5.301651 7.296055 2 9 0 -1.111789 7.923068 3.842449 3 9 0 3.889241 9.620035 3.883062 4 8 0 3.114458 5.624663 4.903497 5 1 0 3.256623 5.387690 3.965412 6 7 0 5.256933 7.456270 0.950439 7 7 0 4.349702 6.052563 2.458134 8 7 0 4.951427 7.087886 3.082285 9 7 0 2.054028 7.542680 8.479272 10 7 0 -0.390460 9.412760 15.446978 11 6 0 4.556165 6.319431 1.181114 12 6 0 5.483854 7.913977 2.169993 13 6 0 4.939358 7.173187 4.534665 14 6 0 3.539415 6.927056 5.063128 15 6 0 2.419572 8.005695 4.927178 16 6 0 1.063488 7.510115 4.594791 17 6 0 0.117336 8.361361 4.154875 18 6 0 0.346352 9.792605 4.257060 19 6 0 1.634124 10.180512 4.203071 20 6 0 2.659439 9.344771 4.365227 21 6 0 3.075122 7.577909 6.296496 22 6 0 2.295494 6.918043 7.364530 23 6 0 1.007452 5.523182 8.871638 24 6 0 1.323148 6.765190 9.350962 25 6 0 0.953126 7.318302 10.667554 26 6 0 0.299443 6.534721 11.628102 27 6 0 -0.049365 7.068533 12.858290 28 6 0 0.257966 8.404323 13.144416 29 6 0 0.914166 9.196761 12.196428 30 6 0 1.257297 8.652233 10.967964 31 6 0 -0.101230 8.962884 14.419854 32 1 0 4.188234 5.672138 0.398297 33 1 0 6.011590 8.817833 2.437837 34 1 0 0.834060 6.459332 4.721653 35 1 0 -0.484688 10.428792 4.556471 36 1 0 3.702516 8.371714 6.689640 37 1 0 0.442626 4.734883 9.347265 38 1 0 0.063231 5.496728 11.421008 39 1 0 -0.554733 6.458678 13.598479 40 1 0 1.149953 10.230090 12.424866 41 1 0 1.764994 9.256515 10.225809 42 1 0 5.326043 8.148099 4.820438 43 1 0 5.584306 6.391145 4.944316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137995 0.000000 3 F 5.944213 5.281255 0.000000 4 O 2.826311 4.926424 4.195781 0.000000 5 H 3.701078 5.052354 4.280155 0.977942 0.000000 6 N 7.612846 7.010153 3.892652 4.855065 4.167773 7 N 5.593287 5.936582 3.869018 2.772855 1.977059 8 N 5.646156 6.167493 2.860291 2.971917 2.557917 9 N 2.567009 5.627364 5.367360 4.193980 5.144428 10 N 9.353169 11.721970 12.332191 11.738786 12.701525 11 C 6.848604 6.463750 4.317326 4.051834 3.210805 12 C 6.916481 6.804389 2.896210 4.281010 3.816571 13 C 4.688374 6.136601 2.741240 2.421616 2.518659 14 C 3.349147 4.910784 2.960924 1.379238 1.911700 15 C 3.677420 3.695128 2.419959 2.480472 2.911974 16 C 3.537269 2.338457 3.597667 2.802982 3.116190 17 C 4.643547 1.341811 3.985651 4.127068 4.328249 18 C 5.575893 2.406916 3.566752 5.045001 5.287533 19 C 5.776673 3.572973 2.345655 4.841255 5.065583 20 C 5.095654 4.064074 1.349321 3.786289 4.021811 21 C 2.868061 4.865358 3.264619 2.399409 3.203740 22 C 1.743726 5.002470 4.686300 2.898312 3.849643 23 C 1.714054 5.961827 7.069286 4.493987 5.398906 24 C 2.543259 6.132969 6.680786 4.928442 5.885574 25 C 3.989054 7.156233 7.742614 6.384679 7.345207 26 C 4.700804 8.033397 9.076974 7.346620 8.293214 27 C 6.077099 9.118353 10.128055 8.681777 9.635251 28 C 6.764149 9.414585 10.021816 9.154168 10.116626 29 C 6.302351 8.689980 8.839813 8.413561 9.367270 30 C 4.985942 7.544350 7.619686 7.028015 7.980619 31 C 8.197707 10.676326 11.286261 10.585151 11.547837 32 H 7.361009 6.709629 5.274360 4.631639 3.697718 33 H 7.418429 7.315468 2.690087 4.966809 4.657167 34 H 2.936896 2.588794 4.475200 2.435150 2.754837 35 H 6.190992 2.679876 4.498758 6.012814 6.305510 36 H 3.745194 5.611177 3.077345 3.329025 4.065050 37 H 2.444247 6.548567 8.099468 5.260937 6.108115 38 H 4.422129 8.043777 9.405352 7.197520 8.111445 39 H 6.774807 9.881036 11.141473 9.474242 10.414866 40 H 7.130166 9.170371 8.991012 9.035498 9.972425 41 H 4.923293 7.127499 6.698882 6.583191 7.509017 42 H 5.270784 6.515580 2.260458 3.356447 3.554352 43 H 4.715503 6.956910 3.798056 2.586371 2.717220 6 7 8 9 10 6 N 0.000000 7 N 2.250913 0.000000 8 N 2.184905 1.350382 0.000000 9 N 8.182261 6.613975 6.142412 0.000000 10 N 15.680259 14.229199 13.668446 7.617194 0.000000 11 C 1.355246 1.320843 2.088351 7.811539 15.412743 12 C 1.322233 2.198679 1.340963 7.190867 14.595624 13 C 3.609386 2.432175 1.454932 4.901181 12.349138 14 C 4.488223 2.864838 2.437905 3.775634 11.377477 15 C 4.915988 3.692736 3.264398 3.600747 10.979176 16 C 5.556004 4.181980 4.193092 4.008918 11.113234 17 C 6.123975 5.111008 5.112791 4.808474 11.352307 18 C 6.364434 5.766356 5.468302 5.079901 11.220580 19 C 5.579056 5.240147 4.671724 5.041862 11.450494 20 C 4.687664 4.163247 3.463045 4.532043 11.493985 21 C 5.775416 4.322529 3.753904 2.410059 9.955312 22 C 7.085222 5.389021 5.041869 1.300434 8.874904 23 C 9.194581 7.251477 7.177733 2.308169 7.766470 24 C 9.301669 7.561676 7.250162 1.377868 6.863489 25 C 10.628458 8.974040 8.577634 2.459859 5.388401 26 C 11.808406 10.036203 9.745662 3.742950 4.831447 27 C 13.042394 11.337867 10.980827 4.881073 3.508995 28 C 13.212931 11.682025 11.180700 5.072656 2.595995 29 C 12.180362 10.794594 10.188937 4.225224 3.509241 30 C 10.852568 9.420110 8.847469 2.838922 4.832708 31 C 14.574119 13.090589 12.553304 6.477085 1.158026 32 H 2.151768 2.100886 3.128993 8.564807 16.168472 33 H 2.153071 3.226299 2.128844 7.333979 14.511303 34 H 5.897267 4.201038 4.476083 4.096543 11.191727 35 H 7.403078 6.850235 6.548758 5.492094 10.938206 36 H 6.016035 4.868568 4.027530 2.570524 9.722510 37 H 10.054362 8.028801 8.069441 3.351679 7.731950 38 H 11.851041 9.950673 9.795945 4.099147 5.634676 39 H 13.955056 12.178904 11.887138 5.846963 3.488629 40 H 12.498954 11.270576 10.564491 4.858728 3.489134 41 H 10.073084 8.791064 8.117034 2.463973 5.650752 42 H 3.931959 3.305298 2.070160 4.945672 12.132646 43 H 4.146410 2.796424 2.086418 5.126871 12.455275 11 12 13 14 15 11 C 0.000000 12 C 2.093100 0.000000 13 C 3.481672 2.537109 0.000000 14 C 4.058697 3.622856 1.516474 0.000000 15 C 4.630498 4.123143 2.682621 1.560767 0.000000 16 C 5.026899 5.057904 3.890952 2.586409 1.481568 17 C 5.719785 5.739289 4.980753 3.820050 2.454229 18 C 6.264736 5.854829 5.294726 4.365406 2.817862 19 C 5.707758 4.908260 4.480908 3.867146 2.423034 20 C 4.784227 3.852733 3.153176 2.665853 1.471886 21 C 5.472147 4.789882 2.596772 1.469822 1.577270 22 C 6.610870 6.175819 3.881140 2.616079 2.671903 23 C 8.507147 8.406315 6.082083 4.783978 4.869879 24 C 8.797586 8.378395 6.036568 4.829447 4.723438 25 C 10.196675 9.648361 7.315971 6.184784 5.964469 26 C 11.282978 10.873651 8.500194 7.331455 7.180605 27 C 12.574915 12.065280 9.704691 8.582768 8.359214 28 C 12.881843 12.165045 9.877193 8.846324 8.506142 29 C 11.953256 11.093106 8.888174 7.932683 7.518437 30 C 10.588056 9.788417 7.558604 6.561356 6.185467 31 C 14.280876 13.503795 11.239551 10.244375 9.868210 32 H 1.080353 3.137416 4.463953 4.874057 5.392997 33 H 3.152718 1.080371 2.872495 4.071712 4.445107 34 H 5.138974 5.499777 4.171094 2.766644 2.224258 35 H 7.327351 6.902396 6.326114 5.358383 3.800467 36 H 5.940071 4.879539 2.758652 2.181554 2.210472 37 H 9.279979 9.329194 7.023321 5.722723 5.843261 38 H 11.212436 10.991248 8.602839 7.385955 7.349632 39 H 13.428762 13.007411 10.623008 9.478062 9.296839 40 H 12.382145 11.371434 9.271436 8.415150 7.923080 41 H 9.910783 8.973768 6.841488 5.935337 5.483477 42 H 4.145048 2.665442 1.087035 2.177586 2.911914 43 H 3.901783 3.166382 1.093326 2.117285 3.552831 16 17 18 19 20 16 C 0.000000 17 C 1.346607 0.000000 18 C 2.416218 1.453049 0.000000 19 C 2.758640 2.369025 1.346010 0.000000 20 C 2.442483 2.733795 2.358522 1.332678 0.000000 21 C 2.635729 3.734814 4.063295 3.637644 2.650357 22 C 3.088663 4.138770 4.660324 4.590853 3.875213 23 C 4.716192 5.576327 6.321341 6.624120 6.135254 24 C 4.821151 5.567860 6.005598 6.185621 5.770395 25 C 6.076794 6.648421 6.898172 7.102502 6.836476 26 C 7.141612 7.695381 8.059048 8.378797 8.137279 27 C 8.349781 8.800490 9.030964 9.350473 9.200597 28 C 8.633919 8.990743 8.995567 9.219344 9.150173 29 C 7.787937 8.124002 7.981917 8.085781 8.024686 30 C 6.477603 6.913921 6.867787 6.945604 6.785407 31 C 9.999949 10.284911 10.206426 10.434401 10.433727 32 H 5.545517 6.157598 6.828497 6.428470 5.618005 33 H 5.553944 6.156202 6.029484 4.912755 3.902488 34 H 1.082994 2.110129 3.400649 3.841382 3.432901 35 H 3.304088 2.190430 1.088580 2.162382 3.331248 36 H 3.477817 4.390747 4.381805 3.705809 2.727222 37 H 5.538356 6.341772 7.176350 7.585333 7.140450 38 H 7.186896 7.810617 8.358042 8.746665 8.445814 39 H 9.208179 9.656787 9.959374 10.340060 10.193791 40 H 8.289501 8.541148 8.218894 8.236188 8.247431 41 H 5.937204 6.353922 6.158401 6.094610 5.929101 42 H 4.315937 5.255386 5.274383 4.259356 2.958042 43 H 4.670338 5.864532 6.283185 5.523829 4.196915 21 22 23 24 25 21 C 0.000000 22 C 1.477815 0.000000 23 C 3.889539 2.424060 0.000000 24 C 3.613818 2.216920 1.368210 0.000000 25 C 4.865841 3.587775 2.539827 1.475217 0.000000 26 C 6.100709 4.723262 3.020361 2.507280 1.401411 27 C 7.285534 5.975149 4.404357 3.778512 2.422126 28 C 7.450727 6.306158 5.207622 4.267512 2.792406 29 C 6.488421 5.517958 4.955614 3.765166 2.422309 30 C 5.126526 4.131587 3.774648 2.485953 1.400763 31 C 8.831552 7.726789 6.621437 5.705469 4.230375 32 H 6.297598 7.325513 9.051910 9.463281 10.891897 33 H 5.004948 6.456847 8.791468 8.601518 9.775729 34 H 2.958666 3.054668 4.257795 4.665110 6.008805 35 H 4.881339 5.285827 6.701654 6.298999 7.006268 36 H 1.085500 2.132685 4.487607 3.914709 4.949002 37 H 4.931533 3.482893 1.080123 2.213025 2.945816 38 H 6.297890 4.843361 2.718738 2.735229 2.162808 39 H 8.230886 6.870003 5.065432 4.654223 3.406306 40 H 6.949623 6.155398 5.899213 4.635128 3.406669 41 H 4.469189 3.733203 4.042947 2.677178 2.147309 42 H 2.751456 4.143629 6.477085 6.201713 7.348450 43 H 3.087524 4.117201 6.093014 6.141328 7.420438 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407559 1.400235 0.000000 29 C 2.790579 2.428128 1.399012 0.000000 30 C 2.416014 2.790843 2.407709 1.386857 0.000000 31 C 3.721612 2.455553 1.437969 2.455473 3.722586 32 H 11.915337 13.234749 13.615263 12.741208 11.366144 33 H 11.059032 12.181176 12.161661 11.016234 9.766974 34 H 6.927519 8.207096 8.663591 7.960665 6.633577 35 H 8.110895 8.966663 8.854536 7.864073 6.877349 36 H 6.272468 7.336698 7.316428 6.227384 4.935772 37 H 2.908975 4.244440 5.283678 5.314926 4.316942 38 H 1.084488 2.132845 3.385582 3.874998 3.404153 39 H 2.148904 1.084067 2.156894 3.408887 3.874887 40 H 3.874784 3.409056 2.155647 1.084227 2.150283 41 H 3.394470 3.874160 3.393469 2.147282 1.083377 42 H 8.614753 9.729724 9.748828 8.658497 7.389243 43 H 8.521936 9.737971 9.983207 9.070547 7.753700 31 32 33 34 35 31 C 0.000000 32 H 15.027727 0.000000 33 H 13.452001 4.168903 0.000000 34 H 10.059704 5.528252 6.130674 0.000000 35 H 9.979091 7.858267 7.020358 4.186048 0.000000 36 H 8.635634 6.863281 4.858875 3.969662 5.129781 37 H 6.625929 9.746386 9.768522 4.952093 7.498815 38 H 4.586324 11.770581 11.274310 6.811911 8.470380 39 H 2.674205 14.048459 13.162148 8.984809 9.875456 40 H 2.674181 13.215311 11.196907 8.582418 8.038855 41 H 4.599894 10.737777 8.881358 6.243925 6.211015 42 H 11.057484 5.194258 2.568133 4.799958 6.247866 43 H 11.345704 4.809602 3.514800 4.755951 7.299706 36 37 38 39 40 36 H 0.000000 37 H 5.560251 0.000000 38 H 6.625389 2.241597 0.000000 39 H 8.337622 4.694574 2.459392 0.000000 40 H 6.546905 6.337921 4.959174 4.301961 0.000000 41 H 4.128118 4.792250 4.296568 4.958219 2.482333 42 H 2.485912 7.482644 8.848416 10.700078 8.921981 43 H 3.241904 6.968934 8.557441 10.610698 9.505768 41 42 43 41 H 0.000000 42 H 6.567167 0.000000 43 H 7.119808 1.780149 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277675 0.0637783 0.0619002 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3880488672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000316 0.000203 -0.000155 Rot= 1.000000 -0.000004 -0.000000 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2332 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3310 325. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 6 cycles NFock= 6 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 -0.000002589 -0.000002397 -0.000003186 2 9 0.000003045 0.000004195 0.000001408 3 9 0.000003462 0.000003245 -0.000000460 4 8 0.000002218 0.000005583 0.000002420 5 1 0.000001724 0.000003020 0.000001677 6 7 0.000005279 0.000006590 -0.000003154 7 7 -0.000002010 0.000001705 -0.000000306 8 7 0.000002485 0.000000575 0.000003060 9 7 0.000000949 0.000001370 0.000001696 10 7 -0.000000521 -0.000001688 0.000003877 11 6 0.000004864 0.000008125 0.000003750 12 6 -0.000006230 -0.000002707 -0.000012184 13 6 0.000002349 0.000002604 -0.000001990 14 6 -0.000007456 -0.000022339 0.000002351 15 6 0.000009731 0.000017815 0.000002449 16 6 -0.000000517 0.000000178 -0.000000188 17 6 -0.000002965 -0.000006122 -0.000000672 18 6 0.000001204 0.000007613 0.000000054 19 6 0.000002490 0.000004632 0.000003304 20 6 -0.000010308 -0.000009586 0.000001711 21 6 -0.000001414 0.000002578 -0.000010188 22 6 0.000000377 -0.000001736 0.000004016 23 6 0.000001653 -0.000002817 -0.000002766 24 6 -0.000000446 0.000000059 -0.000000417 25 6 -0.000000833 -0.000002859 -0.000001355 26 6 -0.000001092 -0.000003902 -0.000000245 27 6 -0.000001463 -0.000004611 0.000000890 28 6 -0.000000088 0.000000146 0.000002980 29 6 0.000001198 -0.000001323 -0.000001653 30 6 0.000000385 0.000002126 0.000002442 31 6 -0.000000565 -0.000007833 -0.000005415 32 1 0.000000204 0.000003059 0.000001156 33 1 0.000000048 0.000000279 0.000002166 34 1 0.000000054 0.000002271 -0.000000791 35 1 -0.000001387 -0.000000999 -0.000000115 36 1 -0.000001045 -0.000001603 0.000003247 37 1 0.000000590 0.000000209 -0.000001618 38 1 -0.000000202 -0.000000653 -0.000000629 39 1 -0.000000214 -0.000002406 -0.000000849 40 1 -0.000000463 -0.000002831 0.000001337 41 1 -0.000000617 -0.000002353 0.000001087 42 1 -0.000000966 0.000000864 0.000000789 43 1 -0.000000919 0.000001928 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022339 RMS 0.000004212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008945 RMS 0.000002079 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.17D-08 DEPred=-8.41D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 9.85D-04 DXMaxT set to 3.28D-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 --- 0.00014 0.00171 0.00264 0.00832 0.00963 Eigenvalues --- 0.01355 0.01465 0.01548 0.01720 0.01789 Eigenvalues --- 0.01795 0.01872 0.01877 0.02013 0.02074 Eigenvalues --- 0.02096 0.02144 0.02149 0.02157 0.02180 Eigenvalues --- 0.02182 0.02205 0.02208 0.02216 0.02367 Eigenvalues --- 0.02410 0.02487 0.02518 0.02536 0.02584 Eigenvalues --- 0.02817 0.03229 0.04326 0.04857 0.05640 Eigenvalues --- 0.05803 0.05974 0.06497 0.06698 0.07048 Eigenvalues --- 0.08139 0.08570 0.09190 0.10563 0.12497 Eigenvalues --- 0.12937 0.15282 0.15829 0.15862 0.15966 Eigenvalues --- 0.15998 0.16000 0.16003 0.16015 0.16083 Eigenvalues --- 0.16557 0.17055 0.17798 0.20132 0.20811 Eigenvalues --- 0.22004 0.22436 0.22820 0.22891 0.23767 Eigenvalues --- 0.23885 0.24125 0.24271 0.24604 0.24741 Eigenvalues --- 0.25016 0.25489 0.26012 0.26609 0.27801 Eigenvalues --- 0.29794 0.30089 0.30832 0.31058 0.32493 Eigenvalues --- 0.33325 0.34110 0.34393 0.34444 0.34972 Eigenvalues --- 0.35019 0.35095 0.35245 0.35294 0.35403 Eigenvalues --- 0.35434 0.35450 0.35586 0.35655 0.35889 Eigenvalues --- 0.35997 0.36049 0.37292 0.39878 0.41904 Eigenvalues --- 0.42488 0.43056 0.45753 0.46039 0.46475 Eigenvalues --- 0.46762 0.47679 0.48138 0.49064 0.49721 Eigenvalues --- 0.50552 0.51323 0.51877 0.52300 0.53753 Eigenvalues --- 0.55143 0.56177 0.57530 0.58573 0.61414 Eigenvalues --- 0.64450 0.67679 1.29633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.19786110D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29087 -0.14156 -0.14931 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027790 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00000 -0.00001 0.00000 -0.00000 3.29516 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53566 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54985 0.00000 0.00000 0.00001 0.00001 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60638 -0.00001 -0.00001 -0.00002 -0.00003 2.60635 R7 2.56104 -0.00000 -0.00001 0.00000 -0.00000 2.56104 R8 2.49866 -0.00001 -0.00000 -0.00000 -0.00001 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53405 0.00001 0.00000 0.00000 0.00001 2.53406 R12 2.74942 0.00000 0.00001 0.00000 0.00001 2.74943 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45747 R14 2.60379 -0.00000 0.00001 -0.00000 0.00000 2.60380 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18835 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86572 0.00001 0.00001 0.00001 0.00001 2.86573 R19 2.05420 -0.00000 -0.00000 -0.00000 -0.00000 2.05420 R20 2.06609 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94942 0.00000 0.00004 0.00002 0.00007 2.94949 R22 2.77756 -0.00000 -0.00000 -0.00000 -0.00001 2.77756 R23 2.79976 0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78146 -0.00001 -0.00000 -0.00002 -0.00002 2.78144 R25 2.98061 0.00000 -0.00005 0.00001 -0.00004 2.98057 R26 2.54472 -0.00000 0.00000 -0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74586 0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54359 0.00000 -0.00001 0.00001 0.00000 2.54359 R30 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R31 2.51840 0.00000 -0.00001 0.00001 0.00000 2.51840 R32 2.79267 0.00000 0.00001 0.00000 0.00001 2.79268 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58554 0.00000 0.00000 0.00000 0.00000 2.58555 R35 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R36 2.78776 0.00000 0.00000 0.00000 0.00001 2.78776 R37 2.64828 0.00000 0.00000 0.00000 0.00001 2.64829 R38 2.64706 0.00000 0.00001 -0.00000 0.00001 2.64707 R39 2.61847 0.00000 -0.00001 0.00000 -0.00000 2.61847 R40 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 0.00000 0.00001 -0.00000 0.00001 2.64607 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R44 2.71737 -0.00000 -0.00001 -0.00000 -0.00001 2.71736 R45 2.62078 -0.00000 -0.00001 0.00000 -0.00000 2.62078 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R47 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55365 -0.00000 0.00001 -0.00001 -0.00000 1.55365 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00001 1.87030 A3 1.79479 -0.00001 0.00001 -0.00002 -0.00001 1.79478 A4 1.79498 -0.00000 0.00000 -0.00001 -0.00000 1.79498 A5 1.91218 -0.00000 -0.00000 -0.00001 -0.00001 1.91217 A6 2.09745 0.00000 0.00001 -0.00000 0.00000 2.09745 A7 2.27353 0.00000 -0.00000 0.00001 0.00001 2.27354 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94954 A9 1.99860 0.00001 -0.00001 0.00002 0.00001 1.99861 A10 2.15959 -0.00000 0.00001 -0.00001 0.00001 2.15960 A11 2.12500 -0.00000 -0.00001 -0.00001 -0.00002 2.12498 A12 1.92421 0.00001 -0.00000 0.00002 0.00001 1.92422 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14203 -0.00001 -0.00000 -0.00002 -0.00002 2.14202 A15 1.92411 0.00001 0.00001 0.00002 0.00003 1.92414 A16 1.88816 -0.00000 -0.00000 0.00000 0.00000 1.88816 A17 1.90413 -0.00000 0.00001 -0.00000 0.00000 1.90414 A18 1.96312 -0.00000 0.00000 -0.00001 -0.00001 1.96311 A19 1.87329 -0.00000 -0.00001 0.00000 -0.00001 1.87328 A20 1.91046 0.00000 -0.00000 -0.00000 -0.00001 1.91045 A21 1.97944 0.00000 0.00001 0.00001 0.00003 1.97946 A22 2.00583 0.00000 0.00001 0.00001 0.00002 2.00585 A23 2.00196 -0.00000 0.00001 0.00000 0.00001 2.00198 A24 2.11746 -0.00001 -0.00001 -0.00003 -0.00004 2.11742 A25 2.10849 -0.00000 -0.00001 -0.00000 -0.00002 2.10848 A26 2.03208 -0.00000 -0.00004 -0.00000 -0.00004 2.03204 A27 2.14726 0.00000 -0.00002 0.00002 0.00000 2.14727 A28 1.94746 -0.00000 -0.00000 -0.00000 -0.00001 1.94746 A29 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A30 2.10652 0.00000 0.00006 -0.00001 0.00005 2.10658 A31 2.10012 0.00000 0.00001 -0.00001 0.00000 2.10012 A32 2.08538 0.00000 -0.00000 0.00001 0.00001 2.08538 A33 2.09759 -0.00000 -0.00001 0.00000 -0.00001 2.09758 A34 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A35 2.07429 -0.00000 -0.00001 -0.00001 -0.00002 2.07428 A36 2.08167 0.00000 0.00001 0.00001 0.00001 2.08168 A37 2.01732 -0.00000 -0.00002 0.00002 -0.00000 2.01732 A38 2.06538 -0.00000 0.00000 -0.00002 -0.00002 2.06537 A39 2.18095 0.00000 0.00002 0.00000 0.00002 2.18097 A40 2.15372 -0.00000 0.00004 -0.00004 -0.00001 2.15371 A41 2.06071 -0.00000 0.00001 -0.00000 0.00000 2.06072 A42 2.12917 -0.00000 0.00000 -0.00002 -0.00002 2.12915 A43 2.08473 0.00000 -0.00001 0.00003 0.00002 2.08475 A44 2.18385 -0.00000 -0.00001 0.00001 -0.00001 2.18385 A45 2.03215 0.00000 -0.00001 0.00001 0.00000 2.03215 A46 2.12853 0.00000 -0.00000 0.00002 0.00001 2.12855 A47 1.93511 -0.00000 0.00002 -0.00000 0.00002 1.93513 A48 1.94947 -0.00000 -0.00001 -0.00002 -0.00003 1.94945 A49 1.99286 0.00000 -0.00000 0.00000 0.00000 1.99287 A50 2.19240 -0.00000 -0.00001 0.00001 -0.00000 2.19239 A51 2.09786 -0.00000 0.00001 -0.00001 -0.00000 2.09786 A52 1.93214 0.00000 -0.00001 0.00001 0.00000 1.93214 A53 2.10011 -0.00000 -0.00001 0.00000 -0.00001 2.10010 A54 2.25093 -0.00000 0.00002 -0.00001 0.00001 2.25094 A55 1.99652 -0.00000 0.00000 -0.00001 -0.00000 1.99652 A56 2.07841 0.00000 -0.00000 0.00000 -0.00000 2.07841 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20824 A58 2.11656 0.00000 -0.00000 0.00000 0.00000 2.11656 A59 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A61 2.10660 -0.00000 -0.00000 0.00000 0.00000 2.10660 A62 2.10119 0.00000 0.00000 0.00000 0.00000 2.10120 A63 2.07537 -0.00000 -0.00000 -0.00000 -0.00000 2.07537 A64 2.08712 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A66 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A67 2.09999 0.00000 0.00000 -0.00000 0.00000 2.10000 A68 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09091 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08733 -0.00000 -0.00000 -0.00000 -0.00000 2.08733 A71 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10615 0.00000 -0.00000 0.00000 0.00000 2.10615 A74 2.07831 -0.00000 0.00000 -0.00000 -0.00000 2.07831 A75 2.09872 0.00000 -0.00000 0.00000 0.00000 2.09872 A76 3.14165 0.00000 -0.00002 0.00002 0.00000 3.14165 A77 3.14161 0.00000 -0.00000 0.00001 0.00001 3.14162 D1 0.00863 -0.00000 0.00001 -0.00001 -0.00000 0.00863 D2 3.13768 -0.00000 -0.00001 0.00002 0.00001 3.13769 D3 -0.00916 0.00000 0.00000 0.00002 0.00002 -0.00914 D4 3.13123 0.00000 0.00003 0.00001 0.00004 3.13127 D5 -0.89802 0.00000 -0.00001 0.00009 0.00008 -0.89794 D6 1.64457 0.00000 0.00001 0.00007 0.00008 1.64465 D7 2.86415 0.00000 -0.00002 0.00008 0.00006 2.86421 D8 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D9 3.13457 -0.00000 -0.00000 -0.00001 -0.00001 3.13456 D10 0.00551 0.00000 0.00001 0.00001 0.00002 0.00553 D11 -3.13126 -0.00000 -0.00003 -0.00001 -0.00003 -3.13130 D12 -0.00131 0.00000 0.00001 0.00001 0.00002 -0.00128 D13 3.13369 0.00000 -0.00001 0.00001 0.00001 3.13370 D14 0.00508 -0.00000 -0.00001 -0.00000 -0.00001 0.00507 D15 -3.13624 -0.00000 -0.00001 0.00000 -0.00000 -3.13624 D16 -0.00283 -0.00000 -0.00002 -0.00001 -0.00003 -0.00286 D17 3.13419 0.00000 0.00002 0.00000 0.00002 3.13422 D18 -3.13695 -0.00000 0.00001 -0.00002 -0.00001 -3.13696 D19 0.00007 0.00000 0.00004 -0.00000 0.00004 0.00011 D20 -0.82790 -0.00000 0.00008 -0.00008 -0.00001 -0.82790 D21 -2.98114 -0.00000 0.00007 -0.00008 -0.00001 -2.98114 D22 1.22507 0.00000 0.00007 -0.00007 -0.00000 1.22507 D23 2.30556 -0.00000 0.00005 -0.00008 -0.00003 2.30553 D24 0.15232 -0.00000 0.00005 -0.00007 -0.00003 0.15229 D25 -1.92466 0.00000 0.00005 -0.00007 -0.00002 -1.92468 D26 -0.00552 0.00000 -0.00001 0.00000 -0.00001 -0.00553 D27 -3.13531 0.00000 0.00001 -0.00003 -0.00002 -3.13533 D28 -0.00184 0.00000 0.00001 0.00001 0.00002 -0.00182 D29 -3.13779 0.00000 -0.00001 0.00001 0.00001 -3.13779 D30 1.20765 0.00000 -0.00003 -0.00000 -0.00003 1.20762 D31 -1.29228 -0.00000 -0.00005 -0.00000 -0.00006 -1.29234 D32 -2.59643 0.00000 -0.00001 0.00001 0.00001 -2.59642 D33 -2.96658 0.00000 -0.00002 0.00000 -0.00002 -2.96660 D34 0.81667 -0.00000 -0.00005 0.00001 -0.00005 0.81662 D35 -0.48748 0.00000 -0.00000 0.00002 0.00002 -0.48746 D36 -0.86427 -0.00000 -0.00003 -0.00001 -0.00004 -0.86432 D37 2.91898 -0.00000 -0.00006 -0.00001 -0.00007 2.91891 D38 1.61483 0.00000 -0.00001 0.00001 -0.00000 1.61483 D39 -0.04000 -0.00000 -0.00002 0.00000 -0.00002 -0.04002 D40 -2.56022 -0.00000 0.00009 -0.00003 0.00006 -2.56016 D41 2.45100 0.00000 0.00001 -0.00000 0.00000 2.45101 D42 -0.06922 0.00000 0.00012 -0.00003 0.00009 -0.06913 D43 0.07403 0.00000 0.00001 0.00001 0.00003 0.07406 D44 2.66942 -0.00000 -0.00005 -0.00000 -0.00005 2.66937 D45 -2.39716 -0.00000 -0.00001 -0.00001 -0.00002 -2.39718 D46 0.19823 -0.00000 -0.00007 -0.00003 -0.00009 0.19813 D47 -2.87047 -0.00000 0.00012 -0.00002 0.00010 -2.87037 D48 0.28619 -0.00000 0.00012 -0.00003 0.00009 0.28628 D49 -0.28144 0.00000 0.00002 0.00002 0.00003 -0.28141 D50 2.87522 0.00000 0.00002 0.00001 0.00003 2.87525 D51 2.29886 0.00000 0.00013 -0.00001 0.00012 2.29898 D52 -0.82766 0.00000 0.00014 -0.00002 0.00012 -0.82755 D53 0.06285 -0.00000 -0.00010 -0.00002 -0.00013 0.06273 D54 3.06691 0.00000 -0.00013 0.00005 -0.00008 3.06683 D55 -2.48362 -0.00000 0.00002 -0.00005 -0.00004 -2.48366 D56 0.52044 0.00000 -0.00001 0.00002 0.00001 0.52045 D57 1.23021 0.00000 -0.00008 -0.00003 -0.00011 1.23010 D58 -2.04892 0.00000 -0.00011 0.00004 -0.00007 -2.04898 D59 -0.20626 -0.00000 -0.00004 -0.00001 -0.00005 -0.20631 D60 -2.55836 0.00000 -0.00006 0.00001 -0.00005 -2.55841 D61 2.32199 -0.00000 0.00006 -0.00004 0.00002 2.32201 D62 -0.03012 0.00000 0.00005 -0.00002 0.00003 -0.03009 D63 3.13401 0.00000 -0.00001 0.00001 -0.00000 3.13400 D64 -0.20993 -0.00000 -0.00001 -0.00000 -0.00002 -0.20995 D65 -0.02276 0.00000 -0.00001 0.00002 0.00000 -0.02276 D66 2.91649 0.00000 -0.00001 0.00001 -0.00001 2.91648 D67 -2.83351 -0.00000 -0.00001 -0.00003 -0.00005 -2.83356 D68 0.50852 -0.00000 -0.00001 -0.00006 -0.00007 0.50845 D69 0.50630 -0.00000 -0.00001 -0.00002 -0.00004 0.50626 D70 -2.43486 -0.00000 -0.00001 -0.00005 -0.00006 -2.43492 D71 -0.27060 0.00000 0.00002 0.00006 0.00008 -0.27052 D72 2.65551 0.00000 0.00002 0.00008 0.00010 2.65561 D73 2.74636 -0.00000 -0.00004 0.00002 -0.00002 2.74634 D74 -0.25211 -0.00000 -0.00001 -0.00005 -0.00006 -0.25217 D75 -0.11325 -0.00000 0.00006 -0.00014 -0.00008 -0.11333 D76 3.01509 -0.00000 0.00004 -0.00010 -0.00006 3.01503 D77 1.20621 0.00000 0.00009 -0.00012 -0.00002 1.20618 D78 -1.94863 0.00000 0.00007 -0.00008 -0.00001 -1.94864 D79 -2.73055 -0.00000 0.00012 -0.00013 -0.00001 -2.73056 D80 0.39780 -0.00000 0.00010 -0.00009 0.00000 0.39780 D81 0.00830 -0.00000 -0.00001 -0.00002 -0.00003 0.00827 D82 -3.13943 -0.00000 0.00001 -0.00002 -0.00001 -3.13944 D83 -3.13196 -0.00000 -0.00004 -0.00001 -0.00005 -3.13201 D84 0.00350 -0.00000 -0.00002 -0.00001 -0.00004 0.00346 D85 -3.05613 -0.00000 -0.00036 -0.00006 -0.00042 -3.05655 D86 0.08676 -0.00000 -0.00036 -0.00005 -0.00041 0.08635 D87 0.09186 -0.00000 -0.00038 -0.00005 -0.00044 0.09142 D88 -3.04844 -0.00000 -0.00038 -0.00005 -0.00043 -3.04887 D89 -3.13524 -0.00000 -0.00002 0.00000 -0.00002 -3.13526 D90 0.01228 -0.00000 -0.00005 -0.00000 -0.00005 0.01223 D91 0.00506 0.00000 -0.00002 -0.00000 -0.00002 0.00504 D92 -3.13061 -0.00000 -0.00005 -0.00001 -0.00006 -3.13066 D93 3.13638 0.00000 0.00002 -0.00000 0.00002 3.13639 D94 -0.00408 0.00000 0.00002 -0.00000 0.00001 -0.00406 D95 -0.00394 -0.00000 0.00002 0.00000 0.00002 -0.00392 D96 3.13879 -0.00000 0.00001 0.00000 0.00002 3.13880 D97 -0.00258 -0.00000 0.00001 0.00000 0.00001 -0.00257 D98 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D99 3.13317 0.00000 0.00004 0.00001 0.00004 3.13322 D100 -0.00558 0.00000 0.00002 0.00000 0.00003 -0.00555 D101 -0.00107 -0.00000 0.00000 -0.00000 0.00000 -0.00107 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D103 3.13770 0.00000 0.00002 0.00000 0.00002 3.13772 D104 -0.00226 -0.00000 0.00001 0.00000 0.00001 -0.00224 D105 0.00217 0.00000 -0.00001 0.00000 -0.00001 0.00216 D106 -3.14060 -0.00000 -0.00001 -0.00000 -0.00001 -3.14061 D107 -3.14106 0.00000 -0.00001 0.00000 -0.00000 -3.14106 D108 -0.00065 0.00000 -0.00000 0.00000 -0.00000 -0.00065 D109 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001584 0.000006 NO RMS Displacement 0.000278 0.000004 NO Predicted change in Energy=-2.947549D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644984 5.301660 7.296081 2 9 0 -1.111815 7.922809 3.842299 3 9 0 3.889108 9.620072 3.883052 4 8 0 3.114509 5.624673 4.903536 5 1 0 3.256754 5.387675 3.965471 6 7 0 5.256975 7.456331 0.950438 7 7 0 4.349833 6.052579 2.458157 8 7 0 4.951443 7.087975 3.082298 9 7 0 2.054023 7.542695 8.479295 10 7 0 -0.390301 9.412730 15.447066 11 6 0 4.556317 6.319430 1.181134 12 6 0 5.483797 7.914097 2.169986 13 6 0 4.939323 7.173314 4.534678 14 6 0 3.539393 6.927076 5.063145 15 6 0 2.419492 8.005704 4.927188 16 6 0 1.063447 7.510029 4.594786 17 6 0 0.117273 8.361188 4.154745 18 6 0 0.346192 9.792459 4.256815 19 6 0 1.633948 10.180438 4.202911 20 6 0 2.659293 9.344747 4.365159 21 6 0 3.075059 7.577948 6.296485 22 6 0 2.295473 6.918061 7.364546 23 6 0 1.007490 5.523177 8.871680 24 6 0 1.323160 6.765197 9.350994 25 6 0 0.953147 7.318308 10.667593 26 6 0 0.299039 6.534864 11.627967 27 6 0 -0.049731 7.068668 12.858167 28 6 0 0.258053 8.404318 13.144478 29 6 0 0.914662 9.196622 12.196661 30 6 0 1.257756 8.652103 10.968186 31 6 0 -0.101106 8.962865 14.419926 32 1 0 4.188469 5.672069 0.398337 33 1 0 6.011452 8.817999 2.437830 34 1 0 0.834059 6.459250 4.721729 35 1 0 -0.484932 10.428611 4.556065 36 1 0 3.702436 8.371760 6.689638 37 1 0 0.442723 4.734848 9.347323 38 1 0 0.062435 5.496994 11.420719 39 1 0 -0.555431 6.458924 13.598221 40 1 0 1.150791 10.229841 12.425242 41 1 0 1.765764 9.256280 10.226161 42 1 0 5.325913 8.148266 4.820437 43 1 0 5.584330 6.391346 4.944373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137993 0.000000 3 F 5.944203 5.281250 0.000000 4 O 2.826325 4.926405 4.195785 0.000000 5 H 3.701103 5.052372 4.280169 0.977940 0.000000 6 N 7.612902 7.010132 3.892693 4.855112 4.167810 7 N 5.593354 5.936599 3.869057 2.772907 1.977098 8 N 5.646199 6.167467 2.860294 2.971950 2.557925 9 N 2.567011 5.627499 5.367353 4.193983 5.144441 10 N 9.353173 11.722247 12.332184 11.738786 12.701539 11 C 6.848670 6.463771 4.317379 4.051885 3.210851 12 C 6.916514 6.804323 2.896201 4.281038 3.816582 13 C 4.688401 6.136563 2.741203 2.421630 2.518638 14 C 3.349144 4.910773 2.960937 1.379223 1.911681 15 C 3.677414 3.695130 2.419954 2.480508 2.912041 16 C 3.537241 2.338458 3.597667 2.802990 3.116251 17 C 4.643555 1.341811 3.985643 4.127061 4.328273 18 C 5.575955 2.406907 3.566746 5.045025 5.287568 19 C 5.776703 3.572974 2.345649 4.841274 5.065614 20 C 5.095652 4.064055 1.349325 3.786294 4.021831 21 C 2.868065 4.865375 3.264599 2.399405 3.203737 22 C 1.743725 5.002535 4.686292 2.898317 3.849656 23 C 1.714054 5.961910 7.069278 4.493996 5.398929 24 C 2.543262 6.133098 6.680778 4.928449 5.885594 25 C 3.989060 7.156405 7.742608 6.384688 7.345229 26 C 4.700808 8.033276 9.076939 7.346652 8.293248 27 C 6.077103 9.118304 10.128021 8.681803 9.635280 28 C 6.764156 9.414825 10.021808 9.154174 10.116645 29 C 6.302364 8.690488 8.839838 8.413550 9.367281 30 C 4.985957 7.544866 7.619718 7.028004 7.980633 31 C 8.197709 10.676584 11.286251 10.585150 11.547850 32 H 7.361072 6.709673 5.274427 4.631679 3.697758 33 H 7.418442 7.315383 2.690042 4.966821 4.657163 34 H 2.936818 2.588789 4.475210 2.435165 2.754932 35 H 6.191111 2.679831 4.498767 6.012864 6.305557 36 H 3.745183 5.611231 3.077345 3.329010 4.065031 37 H 2.444239 6.548662 8.099460 5.260939 6.108133 38 H 4.422132 8.043375 9.405298 7.197578 8.111494 39 H 6.774810 9.880816 11.141422 9.474280 10.414903 40 H 7.130182 9.171080 8.991063 9.035476 9.972431 41 H 4.923309 7.128275 6.698953 6.583162 7.509021 42 H 5.270789 6.515514 2.260378 3.356447 3.554328 43 H 4.715548 6.956889 3.798006 2.586401 2.717206 6 7 8 9 10 6 N 0.000000 7 N 2.250920 0.000000 8 N 2.184917 1.350381 0.000000 9 N 8.182300 6.614023 6.142425 0.000000 10 N 15.680288 14.229239 13.668438 7.617190 0.000000 11 C 1.355244 1.320845 2.088351 7.811594 15.412798 12 C 1.322230 2.198673 1.340967 7.190874 14.595609 13 C 3.609401 2.432177 1.454936 4.901163 12.349092 14 C 4.488268 2.864877 2.437935 3.775632 11.377469 15 C 4.916061 3.692835 3.264448 3.600751 10.979184 16 C 5.556063 4.182067 4.193121 4.008954 11.113309 17 C 6.123960 5.111033 5.112770 4.808603 11.352528 18 C 6.364386 5.766370 5.468278 5.080105 11.220888 19 C 5.579038 5.240173 4.671710 5.041984 11.450676 20 C 4.687685 4.163286 3.463049 4.532091 11.494055 21 C 5.775444 4.322564 3.753916 2.410066 9.955314 22 C 7.085267 5.389073 5.041894 1.300435 8.874902 23 C 9.194633 7.251538 7.177764 2.308171 7.766476 24 C 9.301715 7.561732 7.250185 1.377869 6.863488 25 C 10.628503 8.974095 8.577652 2.459863 5.388397 26 C 11.808465 10.036282 9.745730 3.742971 4.831440 27 C 13.042447 11.337938 10.980881 4.881087 3.508990 28 C 13.212967 11.682072 11.180704 5.072656 2.595991 29 C 12.180387 10.794622 10.188896 4.225213 3.509240 30 C 10.852598 9.420141 8.847432 2.838909 4.832702 31 C 14.574148 13.090629 12.553298 6.477080 1.158028 32 H 2.151770 2.100876 3.128987 8.564869 16.168547 33 H 2.153069 3.226288 2.128836 7.333958 14.511249 34 H 5.897372 4.201168 4.476146 4.096519 11.191736 35 H 7.403005 6.850243 6.548741 5.492406 10.938687 36 H 6.016063 4.868588 4.027533 2.570504 9.722483 37 H 10.054411 8.028857 8.069467 3.351681 7.731970 38 H 11.851119 9.950778 9.796065 4.099182 5.634664 39 H 13.955117 12.178989 11.887220 5.846983 3.488620 40 H 12.498969 11.270589 10.564416 4.858712 3.489134 41 H 10.073103 8.791075 8.116950 2.463941 5.650747 42 H 3.931973 3.305299 2.070162 4.945626 12.132568 43 H 4.146428 2.796429 2.086423 5.126826 12.455181 11 12 13 14 15 11 C 0.000000 12 C 2.093086 0.000000 13 C 3.481676 2.537121 0.000000 14 C 4.058740 3.622884 1.516481 0.000000 15 C 4.630600 4.123169 2.682627 1.560802 0.000000 16 C 5.026996 5.057908 3.890940 2.586408 1.481568 17 C 5.719812 5.739228 4.980719 3.820050 2.454231 18 C 6.264734 5.854749 5.294713 4.365447 2.817884 19 C 5.707780 4.908200 4.480890 3.867181 2.423040 20 C 4.784272 3.852710 3.153157 2.665876 1.471875 21 C 5.472184 4.789886 2.596761 1.469819 1.577250 22 C 6.610927 6.175836 3.881140 2.616078 2.671902 23 C 8.507214 8.406339 6.082092 4.783974 4.869878 24 C 8.797649 8.378410 6.036563 4.829446 4.723437 25 C 10.196739 9.648372 7.315959 6.184785 5.964472 26 C 11.283047 10.873703 8.500271 7.331481 7.180538 27 C 12.574980 12.065319 9.704745 8.582787 8.359159 28 C 12.881903 12.165040 9.877161 8.846321 8.506149 29 C 11.953314 11.093065 8.888062 7.932661 7.518513 30 C 10.588118 9.788381 7.558490 6.561334 6.185557 31 C 14.280930 13.503781 11.239509 10.244366 9.868214 32 H 1.080352 3.137404 4.463948 4.874092 5.393109 33 H 3.152705 1.080370 2.872494 4.071724 4.445098 34 H 5.139121 5.499822 4.171100 2.766634 2.224260 35 H 7.327326 6.902310 6.326133 5.358458 3.800511 36 H 5.940099 4.879545 2.758625 2.181553 2.210469 37 H 9.280043 9.329214 7.023324 5.722711 5.843262 38 H 11.212514 10.991343 8.603002 7.386008 7.349509 39 H 13.428829 13.007474 10.623111 9.478095 9.296747 40 H 12.382200 11.371363 9.271264 8.415115 7.923207 41 H 9.910842 8.973694 6.841287 5.935292 5.483650 42 H 4.145050 2.665456 1.087033 2.177582 2.911872 43 H 3.901787 3.166402 1.093324 2.117281 3.552837 16 17 18 19 20 16 C 0.000000 17 C 1.346608 0.000000 18 C 2.416229 1.453051 0.000000 19 C 2.758644 2.369027 1.346012 0.000000 20 C 2.442466 2.733775 2.358521 1.332680 0.000000 21 C 2.635712 3.734838 4.063377 3.637693 2.650369 22 C 3.088671 4.138840 4.660457 4.590932 3.875240 23 C 4.716200 5.576404 6.321477 6.624193 6.135273 24 C 4.821176 5.567976 6.005784 6.185727 5.770431 25 C 6.076833 6.648569 6.898398 7.102632 6.836523 26 C 7.141492 7.695294 8.059034 8.378762 8.137236 27 C 8.349697 8.800458 9.031006 9.350473 9.200572 28 C 8.633982 8.990939 8.995847 9.219507 9.150235 29 C 7.788147 8.124420 7.982439 8.086118 8.024842 30 C 6.477832 6.914355 6.868323 6.945953 6.785574 31 C 10.000015 10.285118 10.206720 10.434572 10.433790 32 H 5.545633 6.157646 6.828511 6.428511 5.618062 33 H 5.553917 6.156120 6.029382 4.912666 3.902439 34 H 1.082992 2.110124 3.400654 3.841385 3.432887 35 H 3.304102 2.190421 1.088580 2.162396 3.331269 36 H 3.477823 4.390808 4.381939 3.705910 2.727279 37 H 5.538370 6.341856 7.176491 7.585410 7.140469 38 H 7.186633 7.810313 8.357814 8.746488 8.445696 39 H 9.208009 9.656624 9.959279 10.339966 10.193716 40 H 8.289816 8.541730 8.219604 8.236663 8.247661 41 H 5.937594 6.354590 6.159202 6.095161 5.929381 42 H 4.315887 5.255322 5.274340 4.259303 2.957990 43 H 4.670337 5.864512 6.283184 5.523812 4.196893 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889545 2.424058 0.000000 24 C 3.613827 2.216921 1.368212 0.000000 25 C 4.865851 3.587779 2.539833 1.475220 0.000000 26 C 6.100739 4.723277 3.020353 2.507286 1.401414 27 C 7.285558 5.975160 4.404355 3.778517 2.422128 28 C 7.450733 6.306160 5.207632 4.267516 2.792406 29 C 6.488413 5.517954 4.955635 3.765172 2.422312 30 C 5.126519 4.131583 3.774672 2.485961 1.400768 31 C 8.831553 7.726785 6.621441 5.705467 4.230369 32 H 6.297634 7.325571 9.051980 9.463350 10.891970 33 H 5.004932 6.456840 8.791468 8.601506 9.775710 34 H 2.958619 3.054623 4.257746 4.665074 6.008781 35 H 4.881483 5.286036 6.701876 6.299296 7.006627 36 H 1.085500 2.132671 4.487591 3.914693 4.948988 37 H 4.931534 3.482888 1.080121 2.213030 2.945829 38 H 6.297940 4.843390 2.718715 2.735238 2.162812 39 H 8.230919 6.870019 5.065425 4.654228 3.406308 40 H 6.949606 6.155391 5.899240 4.635134 3.406673 41 H 4.469162 3.733189 4.042976 2.677183 2.147310 42 H 2.751421 4.143604 6.477070 6.201682 7.348411 43 H 3.087502 4.117189 6.093023 6.141307 7.420402 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407559 1.400238 0.000000 29 C 2.790584 2.428134 1.399014 0.000000 30 C 2.416020 2.790846 2.407707 1.386854 0.000000 31 C 3.721604 2.455547 1.437963 2.455471 3.722579 32 H 11.915396 13.234810 13.615339 12.741300 11.366239 33 H 11.059068 12.181195 12.161621 11.016143 9.766889 34 H 6.927343 8.206954 8.663589 7.960798 6.633728 35 H 8.110960 8.966801 8.854977 7.864818 6.878098 36 H 6.272511 7.336727 7.316406 6.227310 4.935689 37 H 2.908958 4.244438 5.283701 5.314968 4.316985 38 H 1.084486 2.132839 3.385579 3.875001 3.404159 39 H 2.148903 1.084066 2.156895 3.408891 3.874889 40 H 3.874789 3.409061 2.155648 1.084227 2.150282 41 H 3.394473 3.874161 3.393465 2.147278 1.083375 42 H 8.614812 9.729758 9.748765 8.658340 7.389084 43 H 8.522050 9.738047 9.983136 9.070340 7.753489 31 32 33 34 35 31 C 0.000000 32 H 15.027799 0.000000 33 H 13.451951 4.168893 0.000000 34 H 10.059704 5.528422 6.130684 0.000000 35 H 9.979554 7.858249 7.020255 4.186049 0.000000 36 H 8.635607 6.863310 4.858863 3.969628 5.129992 37 H 6.625947 9.746453 9.768519 4.952053 7.499042 38 H 4.586312 11.770629 11.274403 6.811593 8.470179 39 H 2.674198 14.048511 13.162200 8.984586 9.875422 40 H 2.674181 13.215416 11.196773 8.582645 8.039841 41 H 4.599887 10.737886 8.881219 6.244215 6.212084 42 H 11.057409 5.194256 2.568136 4.799924 6.247862 43 H 11.345617 4.809597 3.514802 4.755971 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560230 0.000000 38 H 6.625483 2.241529 0.000000 39 H 8.337680 4.694558 2.459387 0.000000 40 H 6.546795 6.337973 4.959177 4.301964 0.000000 41 H 4.127963 4.792300 4.296572 4.958219 2.482332 42 H 2.485867 7.482624 8.848568 10.700167 8.921752 43 H 3.241838 6.968937 8.557701 10.610859 9.505458 41 42 43 41 H 0.000000 42 H 6.566902 0.000000 43 H 7.119451 1.780143 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277617 0.0637773 0.0619000 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3797896074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000228 -0.000185 0.000118 Rot= 1.000000 0.000004 -0.000002 -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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2437 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2573 1361. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 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 -0.000001346 -0.000001990 -0.000001830 2 9 0.000002231 0.000002491 0.000000732 3 9 0.000000874 0.000002509 -0.000000425 4 8 0.000001690 0.000002347 -0.000000973 5 1 0.000000345 0.000001016 -0.000000091 6 7 0.000002855 0.000005754 0.000000047 7 7 -0.000000732 0.000000033 -0.000000498 8 7 -0.000001442 0.000003140 0.000001014 9 7 -0.000000144 -0.000000675 -0.000000431 10 7 0.000000024 -0.000003007 0.000000708 11 6 0.000000123 0.000002836 0.000004359 12 6 0.000000710 -0.000000694 -0.000004480 13 6 0.000001122 0.000001093 -0.000001056 14 6 -0.000004438 -0.000005716 0.000000380 15 6 0.000005202 0.000004490 -0.000001946 16 6 -0.000001160 0.000002126 0.000000046 17 6 -0.000003033 -0.000002120 -0.000000078 18 6 0.000002057 0.000001387 0.000000097 19 6 0.000000696 0.000006048 -0.000000069 20 6 -0.000003661 -0.000002671 0.000004837 21 6 0.000000479 0.000000829 -0.000002178 22 6 0.000000157 0.000000661 0.000002459 23 6 0.000001220 -0.000000636 -0.000003764 24 6 0.000000046 -0.000000349 0.000000599 25 6 -0.000000196 -0.000001536 -0.000000409 26 6 0.000000289 -0.000001730 -0.000002299 27 6 -0.000000657 -0.000001365 0.000000888 28 6 0.000000129 -0.000002551 0.000000085 29 6 -0.000000210 -0.000002253 0.000000368 30 6 -0.000000316 -0.000002990 0.000000340 31 6 -0.000001731 -0.000004717 0.000001322 32 1 0.000000333 0.000003032 -0.000000591 33 1 -0.000000251 0.000002255 0.000001413 34 1 0.000000194 0.000000954 -0.000001021 35 1 -0.000000206 0.000000370 0.000001380 36 1 -0.000000444 0.000000140 0.000001904 37 1 -0.000000022 -0.000000615 -0.000001015 38 1 -0.000000250 -0.000001820 -0.000000898 39 1 -0.000000317 -0.000002593 -0.000000478 40 1 -0.000000478 -0.000002718 0.000001404 41 1 -0.000000041 -0.000001684 0.000000151 42 1 -0.000000329 0.000000601 0.000000715 43 1 0.000000626 0.000000317 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003363 RMS 0.000000879 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= -3.10D-09 DEPred=-2.95D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.86D-04 DXMaxT set to 3.28D-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 --- 0.00015 0.00172 0.00261 0.00799 0.00908 Eigenvalues --- 0.01352 0.01464 0.01565 0.01707 0.01776 Eigenvalues --- 0.01792 0.01859 0.01876 0.02002 0.02074 Eigenvalues --- 0.02096 0.02144 0.02148 0.02177 0.02180 Eigenvalues --- 0.02183 0.02205 0.02211 0.02226 0.02373 Eigenvalues --- 0.02412 0.02487 0.02518 0.02552 0.02589 Eigenvalues --- 0.02796 0.03242 0.04379 0.04860 0.05650 Eigenvalues --- 0.05806 0.05984 0.06505 0.06701 0.07054 Eigenvalues --- 0.07935 0.08552 0.09191 0.10358 0.12353 Eigenvalues --- 0.12899 0.15019 0.15825 0.15855 0.15967 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16078 Eigenvalues --- 0.16514 0.17032 0.17864 0.19581 0.20794 Eigenvalues --- 0.22006 0.22586 0.22752 0.22877 0.23789 Eigenvalues --- 0.23875 0.24138 0.24311 0.24681 0.24826 Eigenvalues --- 0.25016 0.25620 0.26000 0.26479 0.27746 Eigenvalues --- 0.29577 0.29904 0.30697 0.31169 0.32532 Eigenvalues --- 0.33131 0.33563 0.34268 0.34456 0.34966 Eigenvalues --- 0.34983 0.35115 0.35240 0.35297 0.35392 Eigenvalues --- 0.35429 0.35446 0.35574 0.35652 0.35889 Eigenvalues --- 0.35999 0.36028 0.37074 0.39993 0.41931 Eigenvalues --- 0.42493 0.43461 0.45751 0.46008 0.46553 Eigenvalues --- 0.46785 0.47799 0.48173 0.48934 0.50276 Eigenvalues --- 0.50631 0.51080 0.51875 0.52246 0.53826 Eigenvalues --- 0.55018 0.56552 0.57790 0.58564 0.62035 Eigenvalues --- 0.64820 0.66717 1.29657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.22255500D-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: 0.42229 0.87792 -0.30021 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016725 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 3.29516 0.00000 -0.00000 0.00000 0.00000 3.29516 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00001 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00001 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60635 -0.00000 0.00001 -0.00001 -0.00001 2.60635 R7 2.56104 0.00000 0.00000 0.00000 0.00000 2.56104 R8 2.49865 -0.00000 0.00000 -0.00001 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45747 -0.00000 0.00000 0.00000 0.00000 2.45747 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60379 R15 2.18835 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86573 0.00000 -0.00000 0.00001 0.00000 2.86574 R19 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 -0.00001 0.00001 0.00000 2.94949 R22 2.77756 -0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78144 -0.00000 0.00001 -0.00002 -0.00001 2.78143 R25 2.98057 0.00000 -0.00001 0.00001 0.00001 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 -0.00000 0.00000 0.00000 2.74587 R29 2.54359 0.00000 -0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51840 0.00000 -0.00000 0.00001 0.00001 2.51841 R32 2.79268 -0.00000 -0.00000 0.00000 -0.00000 2.79268 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 0.00000 -0.00000 0.00000 0.00000 2.58555 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78776 -0.00000 -0.00000 0.00000 -0.00000 2.78776 R37 2.64829 -0.00000 -0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 -0.00000 -0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04938 -0.00000 0.00000 -0.00000 0.00000 2.04938 R41 2.64607 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 0.00000 0.00000 -0.00000 0.00000 2.71736 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 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55365 -0.00000 0.00000 -0.00001 -0.00000 1.55364 A2 1.87030 0.00000 0.00000 -0.00000 0.00000 1.87030 A3 1.79478 -0.00000 0.00001 -0.00001 -0.00001 1.79477 A4 1.79498 -0.00000 -0.00000 -0.00000 -0.00000 1.79498 A5 1.91217 0.00000 0.00001 -0.00001 -0.00000 1.91216 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27354 0.00000 -0.00000 0.00001 0.00001 2.27355 A8 1.94954 -0.00000 -0.00000 -0.00000 -0.00000 1.94954 A9 1.99861 0.00000 -0.00000 0.00001 0.00001 1.99861 A10 2.15960 -0.00000 0.00000 -0.00000 -0.00000 2.15960 A11 2.12498 -0.00000 0.00000 -0.00001 -0.00000 2.12498 A12 1.92422 0.00000 -0.00001 0.00001 0.00000 1.92423 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14202 -0.00000 0.00001 -0.00001 -0.00001 2.14201 A15 1.92414 -0.00000 -0.00001 0.00001 0.00000 1.92414 A16 1.88816 0.00000 -0.00000 0.00000 0.00000 1.88816 A17 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A18 1.96311 -0.00000 0.00001 -0.00001 -0.00001 1.96310 A19 1.87328 0.00000 -0.00000 0.00000 0.00000 1.87328 A20 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A21 1.97946 -0.00000 -0.00000 0.00001 0.00001 1.97947 A22 2.00585 0.00000 -0.00000 0.00001 0.00001 2.00586 A23 2.00198 0.00000 -0.00001 0.00001 0.00000 2.00198 A24 2.11742 -0.00000 0.00001 -0.00003 -0.00002 2.11740 A25 2.10848 -0.00000 0.00000 -0.00001 -0.00001 2.10847 A26 2.03204 -0.00000 -0.00000 0.00000 -0.00000 2.03204 A27 2.14727 0.00000 -0.00001 0.00003 0.00002 2.14729 A28 1.94746 -0.00000 0.00000 -0.00001 -0.00000 1.94745 A29 2.07655 -0.00000 0.00001 -0.00001 -0.00000 2.07655 A30 2.10658 0.00000 0.00000 -0.00001 -0.00001 2.10657 A31 2.10012 0.00000 0.00000 -0.00001 -0.00000 2.10012 A32 2.08538 -0.00000 -0.00000 0.00000 0.00000 2.08539 A33 2.09758 -0.00000 -0.00000 0.00000 0.00000 2.09758 A34 2.10970 0.00000 -0.00000 0.00000 0.00000 2.10970 A35 2.07428 -0.00000 0.00000 -0.00001 -0.00000 2.07427 A36 2.08168 -0.00000 -0.00000 0.00000 0.00000 2.08169 A37 2.01732 0.00000 -0.00001 0.00002 0.00001 2.01733 A38 2.06537 -0.00000 0.00001 -0.00002 -0.00001 2.06536 A39 2.18097 0.00000 -0.00000 0.00001 0.00000 2.18098 A40 2.15371 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-0.00000 2.11656 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07916 -0.00000 0.00000 -0.00000 0.00000 2.07916 A61 2.10660 0.00000 -0.00000 0.00000 -0.00000 2.10660 A62 2.10120 -0.00000 -0.00000 0.00000 -0.00000 2.10119 A63 2.07537 -0.00000 0.00000 -0.00000 0.00000 2.07537 A64 2.08711 0.00000 -0.00000 0.00000 -0.00000 2.08711 A65 2.10229 0.00000 -0.00000 0.00000 0.00000 2.10229 A66 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A67 2.10000 -0.00000 0.00000 -0.00000 0.00000 2.10000 A68 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A70 2.08733 0.00000 -0.00000 0.00000 -0.00000 2.08733 A71 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10615 0.00000 -0.00000 0.00000 -0.00000 2.10615 A74 2.07831 -0.00000 0.00000 -0.00001 -0.00000 2.07831 A75 2.09872 0.00000 -0.00000 0.00000 0.00000 2.09873 A76 3.14165 0.00000 -0.00001 0.00002 0.00001 3.14166 A77 3.14162 0.00000 -0.00001 0.00001 0.00000 3.14162 D1 0.00863 -0.00000 0.00001 -0.00001 -0.00000 0.00863 D2 3.13769 -0.00000 -0.00002 0.00002 -0.00000 3.13768 D3 -0.00914 0.00000 -0.00002 0.00001 -0.00000 -0.00914 D4 3.13127 0.00000 -0.00003 0.00000 -0.00003 3.13125 D5 -0.89794 0.00000 -0.00003 0.00005 0.00002 -0.89792 D6 1.64465 0.00000 -0.00002 0.00004 0.00002 1.64467 D7 2.86421 0.00000 -0.00002 0.00005 0.00003 2.86423 D8 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00553 0.00000 -0.00000 0.00000 0.00000 0.00553 D11 -3.13130 0.00000 -0.00000 0.00000 0.00000 -3.13129 D12 -0.00128 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D13 3.13370 0.00000 -0.00001 0.00002 0.00002 3.13372 D14 0.00507 0.00000 0.00000 -0.00000 0.00000 0.00507 D15 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13624 D16 -0.00286 0.00000 0.00000 -0.00000 -0.00000 -0.00286 D17 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D18 -3.13696 -0.00000 0.00001 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-0.00001 -0.00000 -0.86432 D37 2.91891 -0.00000 0.00000 -0.00001 -0.00001 2.91890 D38 1.61483 0.00000 -0.00000 0.00000 -0.00000 1.61483 D39 -0.04002 -0.00000 -0.00001 0.00002 0.00000 -0.04002 D40 -2.56016 -0.00000 0.00000 -0.00003 -0.00002 -2.56018 D41 2.45101 0.00000 -0.00001 0.00002 0.00001 2.45102 D42 -0.06913 -0.00000 0.00001 -0.00003 -0.00002 -0.06915 D43 0.07406 0.00000 0.00000 0.00000 0.00001 0.07407 D44 2.66937 -0.00000 -0.00000 -0.00001 -0.00001 2.66936 D45 -2.39718 0.00000 0.00001 -0.00001 0.00000 -2.39718 D46 0.19813 -0.00000 0.00001 -0.00002 -0.00001 0.19812 D47 -2.87037 -0.00000 0.00002 -0.00005 -0.00003 -2.87041 D48 0.28628 -0.00000 0.00002 -0.00006 -0.00004 0.28624 D49 -0.28141 0.00000 -0.00000 0.00000 -0.00000 -0.28141 D50 2.87525 0.00000 -0.00000 -0.00001 -0.00001 2.87524 D51 2.29898 0.00000 0.00001 -0.00004 -0.00003 2.29895 D52 -0.82755 0.00000 0.00001 -0.00005 -0.00004 -0.82758 D53 0.06273 0.00000 0.00001 0.00004 0.00004 0.06277 D54 3.06683 -0.00000 -0.00003 0.00007 0.00004 3.06687 D55 -2.48366 0.00000 0.00002 -0.00001 0.00002 -2.48364 D56 0.52045 -0.00000 -0.00001 0.00003 0.00002 0.52046 D57 1.23010 0.00000 0.00001 0.00004 0.00005 1.23014 D58 -2.04898 0.00000 -0.00003 0.00007 0.00004 -2.04894 D59 -0.20631 -0.00000 0.00000 0.00000 0.00001 -0.20630 D60 -2.55841 0.00000 -0.00001 0.00002 0.00001 -2.55840 D61 2.32201 -0.00000 0.00002 -0.00004 -0.00002 2.32199 D62 -0.03009 -0.00000 0.00001 -0.00003 -0.00002 -0.03011 D63 3.13400 0.00000 -0.00000 0.00001 0.00000 3.13401 D64 -0.20995 0.00000 0.00000 0.00000 0.00001 -0.20994 D65 -0.02276 0.00000 -0.00000 0.00001 0.00001 -0.02275 D66 2.91648 0.00000 0.00000 0.00001 0.00001 2.91649 D67 -2.83356 -0.00000 0.00001 -0.00002 -0.00001 -2.83357 D68 0.50845 0.00000 0.00003 -0.00004 -0.00002 0.50843 D69 0.50626 -0.00000 0.00001 -0.00002 -0.00001 0.50625 D70 -2.43492 0.00000 0.00002 -0.00004 -0.00002 -2.43494 D71 -0.27052 0.00000 -0.00002 0.00004 0.00002 -0.27050 D72 2.65561 -0.00000 -0.00004 0.00006 0.00003 2.65564 D73 2.74634 -0.00000 -0.00002 -0.00001 -0.00003 2.74632 D74 -0.25217 -0.00000 0.00002 -0.00005 -0.00003 -0.25220 D75 -0.11333 -0.00000 0.00000 -0.00011 -0.00010 -0.11343 D76 3.01503 -0.00000 -0.00002 -0.00008 -0.00010 3.01493 D77 1.20618 -0.00000 0.00000 -0.00010 -0.00010 1.20609 D78 -1.94864 -0.00000 -0.00003 -0.00007 -0.00010 -1.94874 D79 -2.73056 -0.00000 0.00001 -0.00010 -0.00009 -2.73065 D80 0.39780 -0.00000 -0.00002 -0.00007 -0.00009 0.39771 D81 0.00827 -0.00000 0.00002 -0.00001 0.00001 0.00828 D82 -3.13944 -0.00000 0.00001 -0.00002 -0.00001 -3.13944 D83 -3.13201 -0.00000 0.00004 -0.00000 0.00003 -3.13198 D84 0.00346 -0.00000 0.00003 -0.00001 0.00002 0.00348 D85 -3.05655 0.00000 0.00029 0.00000 0.00029 -3.05626 D86 0.08635 -0.00000 0.00028 0.00001 0.00029 0.08663 D87 0.09142 0.00000 0.00030 0.00001 0.00030 0.09172 D88 -3.04887 -0.00000 0.00029 0.00001 0.00030 -3.04857 D89 -3.13526 -0.00000 0.00001 0.00000 0.00001 -3.13524 D90 0.01223 0.00000 0.00003 0.00000 0.00004 0.01226 D91 0.00504 -0.00000 0.00002 -0.00000 0.00002 0.00506 D92 -3.13066 0.00000 0.00004 -0.00000 0.00004 -3.13062 D93 3.13639 0.00000 -0.00001 -0.00000 -0.00001 3.13638 D94 -0.00406 0.00000 -0.00001 -0.00000 -0.00001 -0.00407 D95 -0.00392 -0.00000 -0.00001 0.00000 -0.00001 -0.00394 D96 3.13880 0.00000 -0.00001 0.00000 -0.00001 3.13879 D97 -0.00257 0.00000 -0.00001 0.00000 -0.00001 -0.00258 D98 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D99 3.13322 -0.00000 -0.00003 0.00000 -0.00003 3.13319 D100 -0.00555 -0.00000 -0.00002 -0.00000 -0.00002 -0.00557 D101 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D102 -3.14103 -0.00000 0.00001 -0.00000 0.00000 -3.14103 D103 3.13772 -0.00000 -0.00001 0.00000 -0.00001 3.13770 D104 -0.00224 -0.00000 -0.00001 -0.00000 -0.00001 -0.00225 D105 0.00216 -0.00000 0.00000 0.00000 0.00001 0.00217 D106 -3.14061 -0.00000 0.00000 -0.00000 0.00000 -3.14060 D107 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00037 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000953 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-5.493157D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644734 5.301751 7.295984 2 9 0 -1.111813 7.922923 3.842172 3 9 0 3.889132 9.620073 3.883036 4 8 0 3.114443 5.624674 4.903541 5 1 0 3.256735 5.387655 3.965489 6 7 0 5.257111 7.456249 0.950497 7 7 0 4.349879 6.052535 2.458203 8 7 0 4.951469 7.087937 3.082351 9 7 0 2.053982 7.542706 8.479288 10 7 0 -0.390132 9.412651 15.447157 11 6 0 4.556428 6.319360 1.181187 12 6 0 5.483876 7.914035 2.170045 13 6 0 4.939295 7.173290 4.534728 14 6 0 3.539342 6.927069 5.063147 15 6 0 2.419472 8.005726 4.927137 16 6 0 1.063424 7.510082 4.594696 17 6 0 0.117277 8.361267 4.154650 18 6 0 0.346223 9.792534 4.256743 19 6 0 1.633987 10.180497 4.202885 20 6 0 2.659305 9.344768 4.365134 21 6 0 3.074982 7.577963 6.296464 22 6 0 2.295359 6.918096 7.364509 23 6 0 1.007292 5.523255 8.871605 24 6 0 1.323078 6.765227 9.350969 25 6 0 0.953132 7.318309 10.667598 26 6 0 0.299291 6.534773 11.628078 27 6 0 -0.049436 7.068555 12.858301 28 6 0 0.258131 8.404272 13.144529 29 6 0 0.914485 9.196665 12.196609 30 6 0 1.257535 8.652168 10.968112 31 6 0 -0.100983 8.962794 14.420001 32 1 0 4.188611 5.671987 0.398386 33 1 0 6.011524 8.817937 2.437902 34 1 0 0.834014 6.459303 4.721609 35 1 0 -0.484905 10.428690 4.555969 36 1 0 3.702360 8.371763 6.689640 37 1 0 0.442447 4.734969 9.347225 38 1 0 0.062884 5.496843 11.420900 39 1 0 -0.554927 6.458740 13.598439 40 1 0 1.150450 10.229935 12.425130 41 1 0 1.765347 9.256411 10.226006 42 1 0 5.325876 8.148244 4.820494 43 1 0 5.584283 6.391322 4.944453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137890 0.000000 3 F 5.944194 5.281234 0.000000 4 O 2.826324 4.926428 4.195806 0.000000 5 H 3.701098 5.052425 4.280197 0.977940 0.000000 6 N 7.612906 7.010190 3.892722 4.855126 4.167825 7 N 5.593355 5.936649 3.869079 2.772913 1.977104 8 N 5.646208 6.167488 2.860309 2.971958 2.557932 9 N 2.567016 5.627581 5.367379 4.193970 5.144437 10 N 9.353170 11.722448 12.332235 11.738767 12.701532 11 C 6.848667 6.463839 4.317404 4.051892 3.210859 12 C 6.916523 6.804352 2.896224 4.281049 3.816592 13 C 4.688424 6.136570 2.741221 2.421635 2.518637 14 C 3.349144 4.910779 2.960960 1.379219 1.911678 15 C 3.677382 3.695129 2.419951 2.480514 2.912056 16 C 3.537175 2.338458 3.597659 2.803003 3.116281 17 C 4.643463 1.341809 3.985631 4.127079 4.328319 18 C 5.575863 2.406903 3.566735 5.045041 5.287614 19 C 5.776638 3.572978 2.345646 4.841300 5.065669 20 C 5.095609 4.064046 1.349327 3.786309 4.021863 21 C 2.868064 4.865367 3.264611 2.399401 3.203736 22 C 1.743726 5.002535 4.686304 2.898310 3.849653 23 C 1.714053 5.961897 7.069281 4.493985 5.398921 24 C 2.543263 6.133172 6.680798 4.928434 5.885586 25 C 3.989060 7.156535 7.742641 6.384670 7.345221 26 C 4.700808 8.033586 9.076988 7.346615 8.293227 27 C 6.077103 9.118617 10.128077 8.681770 9.635263 28 C 6.764154 9.415004 10.021856 9.154155 10.116638 29 C 6.302360 8.690508 8.839869 8.413547 9.367285 30 C 4.985954 7.544841 7.619740 7.028004 7.980637 31 C 8.197706 10.676777 11.286304 10.585132 11.547844 32 H 7.361063 6.709759 5.274453 4.631684 3.697764 33 H 7.418449 7.315392 2.690053 4.966828 4.657168 34 H 2.936768 2.588790 4.475200 2.435172 2.754945 35 H 6.191006 2.679812 4.498767 6.012877 6.305599 36 H 3.745190 5.611220 3.077367 3.329007 4.065031 37 H 2.444243 6.548617 8.099459 5.260938 6.108133 38 H 4.422131 8.043811 9.405349 7.197522 8.111458 39 H 6.774811 9.881230 11.141487 9.474239 10.414879 40 H 7.130179 9.171004 8.991089 9.035485 9.972444 41 H 4.923303 7.128084 6.698954 6.583176 7.509033 42 H 5.270804 6.515498 2.260386 3.356446 3.554325 43 H 4.715603 6.956905 3.798022 2.586412 2.717204 6 7 8 9 10 6 N 0.000000 7 N 2.250924 0.000000 8 N 2.184919 1.350381 0.000000 9 N 8.182310 6.614017 6.142408 0.000000 10 N 15.680306 14.229231 13.668410 7.617190 0.000000 11 C 1.355245 1.320844 2.088347 7.811600 15.412813 12 C 1.322228 2.198674 1.340969 7.190870 14.595600 13 C 3.609402 2.432172 1.454934 4.901127 12.349033 14 C 4.488279 2.864876 2.437936 3.775623 11.377458 15 C 4.916074 3.692839 3.264442 3.600798 10.979259 16 C 5.556087 4.182085 4.193124 4.009030 11.113438 17 C 6.124014 5.111075 5.112788 4.808676 11.352691 18 C 6.364457 5.766420 5.468302 5.080162 11.221047 19 C 5.579120 5.240234 4.671746 5.042019 11.450777 20 C 4.687733 4.163319 3.463067 4.532120 11.494125 21 C 5.775453 4.322562 3.753911 2.410064 9.955314 22 C 7.085276 5.389071 5.041889 1.300435 8.874901 23 C 9.194638 7.251534 7.177759 2.308170 7.766471 24 C 9.301723 7.561725 7.250168 1.377868 6.863487 25 C 10.628514 8.974087 8.577630 2.459863 5.388396 26 C 11.808464 10.036255 9.745676 3.742960 4.831444 27 C 13.042451 11.337915 10.980830 4.881080 3.508994 28 C 13.212984 11.682065 11.180679 5.072657 2.595991 29 C 12.180413 10.794630 10.188899 4.225223 3.509236 30 C 10.852623 9.420151 8.847440 2.838922 4.832700 31 C 14.574168 13.090622 12.553273 6.477082 1.158028 32 H 2.151769 2.100873 3.128983 8.564882 16.168579 33 H 2.153069 3.226287 2.128833 7.333941 14.511223 34 H 5.897370 4.201163 4.476135 4.096612 11.191880 35 H 7.403080 6.850292 6.548767 5.492475 10.938889 36 H 6.016076 4.868589 4.027532 2.570472 9.722450 37 H 10.054421 8.028862 8.069472 3.351678 7.731951 38 H 11.851101 9.950732 9.795981 4.099159 5.634671 39 H 13.955115 12.178957 11.887153 5.846973 3.488625 40 H 12.499008 11.270610 10.564441 4.858728 3.489125 41 H 10.073136 8.791097 8.116986 2.463964 5.650745 42 H 3.931979 3.305297 2.070162 4.945578 12.132495 43 H 4.146419 2.796421 2.086420 5.126770 12.455073 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481670 2.537124 0.000000 14 C 4.058742 3.622893 1.516482 0.000000 15 C 4.630611 4.123170 2.682618 1.560804 0.000000 16 C 5.027021 5.057916 3.890938 2.586411 1.481570 17 C 5.719871 5.739256 4.980723 3.820054 2.454231 18 C 6.264807 5.854788 5.294716 4.365453 2.817884 19 C 5.707863 4.908252 4.480901 3.867198 2.423047 20 C 4.784317 3.852741 3.153162 2.665888 1.471870 21 C 5.472186 4.789890 2.596754 1.469818 1.577254 22 C 6.610930 6.175839 3.881131 2.616074 2.671915 23 C 8.507214 8.406339 6.082085 4.783966 4.869881 24 C 8.797653 8.378405 6.036531 4.829435 4.723474 25 C 10.196746 9.648364 7.315915 6.184774 5.964527 26 C 11.283047 10.873669 8.500173 7.331449 7.180632 27 C 12.574986 12.065289 9.704652 8.582761 8.359256 28 C 12.881916 12.165034 9.877109 8.846311 8.506219 29 C 11.953332 11.093081 8.888057 7.932668 7.518547 30 C 10.588134 9.788400 7.558496 6.561343 6.185577 31 C 14.280946 13.503776 11.239454 10.244358 9.868290 32 H 1.080351 3.137398 4.463940 4.874092 5.393123 33 H 3.152701 1.080370 2.872494 4.071728 4.445088 34 H 5.139119 5.499813 4.171095 2.766632 2.224262 35 H 7.327400 6.902353 6.326139 5.358465 3.800517 36 H 5.940105 4.879555 2.758621 2.181558 2.210475 37 H 9.280049 9.329222 7.023330 5.722708 5.843258 38 H 11.212502 10.991283 8.602861 7.385955 7.349623 39 H 13.428832 13.007429 10.622990 9.478058 9.296865 40 H 12.382227 11.371400 9.271292 8.415137 7.923220 41 H 9.910860 8.973736 6.841343 5.935319 5.483621 42 H 4.145048 2.665464 1.087033 2.177579 2.911849 43 H 3.901773 3.166398 1.093324 2.117285 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346607 0.000000 18 C 2.416232 1.453053 0.000000 19 C 2.758655 2.369037 1.346013 0.000000 20 C 2.442460 2.733767 2.358514 1.332683 0.000000 21 C 2.635714 3.734829 4.063362 3.637681 2.650363 22 C 3.088685 4.138838 4.660444 4.590919 3.875235 23 C 4.716204 5.576388 6.321448 6.624167 6.135258 24 C 4.821241 5.568037 6.005828 6.185750 5.770450 25 C 6.076930 6.648677 6.898491 7.102689 6.836565 26 C 7.141679 7.695540 8.059267 8.378914 8.137328 27 C 8.349884 8.800707 9.031246 9.350632 9.200670 28 C 8.634102 8.991085 8.995987 9.219596 9.150298 29 C 7.788185 8.124441 7.982447 8.086113 8.024857 30 C 6.477844 6.914338 6.868289 6.945919 6.785571 31 C 10.000141 10.285276 10.206874 10.434672 10.433861 32 H 5.545665 6.157719 6.828599 6.428606 5.618112 33 H 5.553912 6.156128 6.029399 4.912694 3.902454 34 H 1.082992 2.110123 3.400656 3.841395 3.432881 35 H 3.304103 2.190416 1.088580 2.162400 3.331271 36 H 3.477825 4.390797 4.381920 3.705891 2.727275 37 H 5.538357 6.341814 7.176436 7.585366 7.140444 38 H 7.186882 7.810652 8.358133 8.746698 8.445814 39 H 9.208245 9.656947 9.959595 10.340177 10.193840 40 H 8.289805 8.541675 8.219528 8.236599 8.247649 41 H 5.937509 6.354430 6.159013 6.095012 5.929316 42 H 4.315870 5.255304 5.274319 4.259288 2.957976 43 H 4.670345 5.864522 6.283188 5.523821 4.196897 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889539 2.424053 0.000000 24 C 3.613822 2.216917 1.368212 0.000000 25 C 4.865848 3.587776 2.539831 1.475219 0.000000 26 C 6.100722 4.723266 3.020360 2.507284 1.401413 27 C 7.285547 5.975153 4.404358 3.778516 2.422127 28 C 7.450734 6.306159 5.207627 4.267514 2.792406 29 C 6.488425 5.517960 4.955623 3.765170 2.422311 30 C 5.126532 4.131590 3.774660 2.485959 1.400768 31 C 8.831555 7.726785 6.621434 5.705465 4.230369 32 H 6.297637 7.325576 9.051980 9.463360 10.891988 33 H 5.004929 6.456836 8.791461 8.601490 9.775689 34 H 2.958632 3.054659 4.257779 4.665163 6.008898 35 H 4.881471 5.286023 6.701840 6.299348 7.006741 36 H 1.085500 2.132662 4.487578 3.914666 4.948956 37 H 4.931531 3.482885 1.080120 2.213024 2.945816 38 H 6.297908 4.843368 2.718733 2.735234 2.162809 39 H 8.230902 6.870009 5.065434 4.654228 3.406308 40 H 6.949628 6.155402 5.899226 4.635134 3.406673 41 H 4.469187 3.733201 4.042956 2.677178 2.147309 42 H 2.751405 4.143586 6.477054 6.201639 7.348354 43 H 3.087497 4.117181 6.093021 6.141258 7.420327 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407560 1.400237 0.000000 29 C 2.790585 2.428134 1.399014 0.000000 30 C 2.416020 2.790846 2.407707 1.386854 0.000000 31 C 3.721605 2.455546 1.437963 2.455472 3.722580 32 H 11.915418 13.234837 13.615366 12.741323 11.366256 33 H 11.059013 12.181145 12.161600 11.016151 9.766901 34 H 6.927549 8.207157 8.663725 7.960857 6.633764 35 H 8.111244 8.967099 8.855153 7.864830 6.878060 36 H 6.272446 7.336668 7.316376 6.227312 4.935698 37 H 2.908965 4.244435 5.283680 5.314936 4.316954 38 H 1.084486 2.132842 3.385581 3.875001 3.404157 39 H 2.148905 1.084066 2.156894 3.408891 3.874890 40 H 3.874789 3.409060 2.155647 1.084227 2.150283 41 H 3.394472 3.874162 3.393467 2.147280 1.083376 42 H 8.614699 9.729648 9.748699 8.658327 7.389082 43 H 8.521887 9.737886 9.983041 9.070321 7.753492 31 32 33 34 35 31 C 0.000000 32 H 15.027831 0.000000 33 H 13.451930 4.168889 0.000000 34 H 10.059845 5.528421 6.130667 0.000000 35 H 9.979748 7.858338 7.020280 4.186050 0.000000 36 H 8.635578 6.863316 4.858867 3.969641 5.129979 37 H 6.625925 9.746459 9.768520 4.952068 7.498972 38 H 4.586314 11.770646 11.274317 6.811863 8.470565 39 H 2.674194 14.048542 13.162130 8.984836 9.875812 40 H 2.674180 13.215441 11.196808 8.582659 8.039750 41 H 4.599890 10.737896 8.881263 6.244163 6.211859 42 H 11.057342 5.194252 2.568141 4.799908 6.247846 43 H 11.345516 4.809581 3.514796 4.755979 7.299747 36 37 38 39 40 36 H 0.000000 37 H 5.560221 0.000000 38 H 6.625388 2.241573 0.000000 39 H 8.337605 4.694568 2.459393 0.000000 40 H 6.546823 6.337935 4.959177 4.301962 0.000000 41 H 4.128015 4.792260 4.296569 4.958219 2.482337 42 H 2.485854 7.482621 8.848410 10.700027 8.921777 43 H 3.241829 6.968958 8.557471 10.610651 9.505491 41 42 43 41 H 0.000000 42 H 6.566959 0.000000 43 H 7.119537 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277573 0.0637770 0.0618997 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3771046049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000324 0.000212 -0.000142 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 741 628. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1869 5. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 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 -0.000000651 -0.000000964 -0.000000776 2 9 0.000000968 0.000001711 0.000000142 3 9 0.000000458 0.000001847 0.000000555 4 8 0.000000823 0.000001771 -0.000001978 5 1 -0.000000005 0.000000927 -0.000000530 6 7 0.000001153 0.000003803 0.000000304 7 7 0.000000235 0.000001339 -0.000001094 8 7 -0.000001132 0.000003183 0.000000278 9 7 -0.000000125 -0.000001116 -0.000000868 10 7 -0.000000254 -0.000003556 0.000000474 11 6 -0.000000794 0.000001172 0.000001524 12 6 0.000001536 0.000000952 -0.000000416 13 6 0.000000488 0.000000941 -0.000000162 14 6 -0.000001240 -0.000001349 -0.000000053 15 6 0.000002074 0.000001222 -0.000000183 16 6 -0.000000390 0.000001887 0.000000041 17 6 -0.000001285 0.000000109 0.000000052 18 6 0.000001274 0.000000775 0.000000969 19 6 0.000000350 0.000003078 -0.000000004 20 6 -0.000001246 0.000000296 0.000002243 21 6 0.000000113 0.000000702 -0.000000977 22 6 0.000000179 0.000000880 0.000000915 23 6 0.000000364 -0.000000513 -0.000002352 24 6 -0.000000331 -0.000001085 0.000000497 25 6 -0.000000163 -0.000001514 -0.000000229 26 6 0.000000168 -0.000001733 -0.000001609 27 6 -0.000000409 -0.000001515 0.000000373 28 6 -0.000000185 -0.000003075 -0.000000184 29 6 -0.000000409 -0.000002292 0.000000916 30 6 -0.000000368 -0.000002841 0.000000228 31 6 -0.000000903 -0.000003634 0.000001177 32 1 0.000000367 0.000002959 -0.000000955 33 1 -0.000000068 0.000002292 0.000001073 34 1 0.000000131 0.000000812 -0.000000721 35 1 0.000000176 0.000001010 0.000001335 36 1 -0.000000039 0.000000191 0.000001046 37 1 -0.000000227 -0.000000954 -0.000001067 38 1 -0.000000419 -0.000002020 -0.000000970 39 1 -0.000000434 -0.000002828 -0.000000659 40 1 -0.000000274 -0.000002581 0.000001201 41 1 0.000000007 -0.000001454 0.000000448 42 1 -0.000000062 0.000000678 0.000000596 43 1 0.000000546 0.000000486 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003803 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001503 RMS 0.000000375 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= -4.47D-10 DEPred=-5.49D-10 R= 8.13D-01 Trust test= 8.13D-01 RLast= 6.64D-04 DXMaxT set to 3.28D-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 --- 0.00021 0.00183 0.00265 0.00778 0.00806 Eigenvalues --- 0.01365 0.01473 0.01530 0.01652 0.01778 Eigenvalues --- 0.01792 0.01876 0.01889 0.02002 0.02074 Eigenvalues --- 0.02096 0.02145 0.02151 0.02171 0.02180 Eigenvalues --- 0.02184 0.02206 0.02210 0.02224 0.02373 Eigenvalues --- 0.02421 0.02456 0.02517 0.02551 0.02584 Eigenvalues --- 0.02803 0.03259 0.04359 0.04823 0.05649 Eigenvalues --- 0.05803 0.06009 0.06507 0.06690 0.07064 Eigenvalues --- 0.07899 0.08506 0.09171 0.10040 0.12405 Eigenvalues --- 0.13009 0.14421 0.15815 0.15861 0.15976 Eigenvalues --- 0.15999 0.16003 0.16005 0.16046 0.16075 Eigenvalues --- 0.16387 0.16855 0.17872 0.19412 0.20794 Eigenvalues --- 0.22005 0.22480 0.22742 0.22901 0.23817 Eigenvalues --- 0.23859 0.24174 0.24317 0.24649 0.24841 Eigenvalues --- 0.25020 0.25642 0.26042 0.26730 0.27716 Eigenvalues --- 0.29384 0.29991 0.30721 0.31121 0.32528 Eigenvalues --- 0.33071 0.33624 0.34284 0.34499 0.34965 Eigenvalues --- 0.34983 0.35105 0.35242 0.35298 0.35417 Eigenvalues --- 0.35427 0.35447 0.35561 0.35664 0.35912 Eigenvalues --- 0.36005 0.36115 0.37098 0.40012 0.41941 Eigenvalues --- 0.42494 0.43343 0.45718 0.45793 0.46547 Eigenvalues --- 0.46629 0.47822 0.48054 0.48841 0.50496 Eigenvalues --- 0.50661 0.50928 0.51903 0.52259 0.53810 Eigenvalues --- 0.54969 0.56652 0.57207 0.58608 0.62569 Eigenvalues --- 0.64683 0.66247 1.29736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.12343970D-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: -1.51251 2.51251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051816 RMS(Int)= 0.00000012 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 3.29516 0.00000 -0.00001 0.00001 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00001 -0.00001 3.23908 R3 2.53565 -0.00000 0.00001 -0.00002 -0.00001 2.53565 R4 2.54986 0.00000 -0.00001 0.00002 0.00001 2.54987 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60635 -0.00000 0.00002 -0.00003 -0.00001 2.60634 R7 2.56104 0.00000 -0.00001 0.00001 0.00000 2.56105 R8 2.49865 -0.00000 0.00001 -0.00002 -0.00001 2.49864 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00001 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00001 0.00001 0.00000 2.53407 R12 2.74943 -0.00000 0.00001 -0.00001 -0.00000 2.74942 R13 2.45747 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60379 -0.00000 0.00001 -0.00000 0.00000 2.60379 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00001 0.00001 0.00001 2.86574 R19 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 -0.00001 0.00002 0.00001 2.94950 R22 2.77755 -0.00000 0.00001 -0.00001 -0.00000 2.77755 R23 2.79976 0.00000 -0.00001 0.00001 0.00000 2.79976 R24 2.78143 0.00000 0.00002 -0.00003 -0.00001 2.78142 R25 2.98058 -0.00000 -0.00002 0.00002 0.00001 2.98058 R26 2.54472 -0.00000 0.00000 -0.00001 -0.00000 2.54472 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 -0.00001 0.00002 0.00001 2.74588 R29 2.54360 0.00000 -0.00001 0.00001 0.00000 2.54360 R30 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 -0.00001 0.00002 0.00001 2.51841 R32 2.79268 0.00000 0.00000 -0.00000 0.00000 2.79268 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58555 -0.00000 -0.00000 0.00000 0.00000 2.58555 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78776 -0.00000 0.00000 -0.00000 0.00000 2.78776 R37 2.64829 -0.00000 0.00000 -0.00000 0.00000 2.64829 R38 2.64707 -0.00000 0.00000 0.00000 0.00000 2.64707 R39 2.61847 0.00000 -0.00001 0.00001 -0.00000 2.61847 R40 2.04938 0.00000 -0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 -0.00000 0.00000 -0.00000 0.00000 2.64606 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R44 2.71736 0.00000 -0.00000 -0.00000 -0.00000 2.71736 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 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55364 -0.00000 0.00001 -0.00002 -0.00001 1.55364 A2 1.87030 0.00000 -0.00000 0.00001 0.00000 1.87030 A3 1.79477 -0.00000 0.00001 -0.00002 -0.00001 1.79477 A4 1.79498 -0.00000 0.00001 -0.00001 -0.00000 1.79497 A5 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A6 2.09745 -0.00000 0.00001 -0.00002 -0.00001 2.09744 A7 2.27355 0.00000 -0.00001 0.00002 0.00001 2.27356 A8 1.94954 0.00000 0.00001 -0.00001 0.00000 1.94954 A9 1.99861 0.00000 -0.00002 0.00002 0.00001 1.99862 A10 2.15960 -0.00000 0.00000 -0.00001 -0.00000 2.15959 A11 2.12498 0.00000 0.00001 -0.00002 -0.00000 2.12497 A12 1.92423 -0.00000 -0.00001 0.00001 0.00001 1.92423 A13 2.21694 0.00000 -0.00001 0.00001 0.00001 2.21694 A14 2.14201 -0.00000 0.00002 -0.00003 -0.00001 2.14200 A15 1.92414 -0.00000 -0.00000 0.00000 0.00000 1.92414 A16 1.88816 0.00000 -0.00000 0.00001 0.00000 1.88816 A17 1.90413 -0.00000 0.00000 -0.00001 -0.00000 1.90413 A18 1.96310 0.00000 0.00002 -0.00002 -0.00001 1.96310 A19 1.87328 0.00000 -0.00001 0.00001 0.00001 1.87329 A20 1.91045 -0.00000 -0.00000 0.00000 0.00000 1.91045 A21 1.97947 -0.00000 -0.00002 0.00003 0.00001 1.97948 A22 2.00586 0.00000 -0.00003 0.00004 0.00002 2.00588 A23 2.00198 0.00000 -0.00000 0.00001 0.00001 2.00198 A24 2.11740 0.00000 0.00004 -0.00007 -0.00003 2.11737 A25 2.10847 -0.00000 0.00002 -0.00004 -0.00001 2.10845 A26 2.03204 -0.00000 0.00000 -0.00000 -0.00000 2.03204 A27 2.14729 0.00000 -0.00005 0.00008 0.00003 2.14732 A28 1.94745 -0.00000 0.00001 -0.00001 -0.00000 1.94745 A29 2.07655 -0.00000 0.00001 -0.00003 -0.00002 2.07653 A30 2.10657 0.00000 0.00002 -0.00001 0.00000 2.10657 A31 2.10012 0.00000 0.00000 -0.00001 -0.00000 2.10012 A32 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08538 A33 2.09758 -0.00000 -0.00000 0.00000 0.00000 2.09758 A34 2.10970 0.00000 -0.00001 0.00002 0.00001 2.10971 A35 2.07427 0.00000 0.00001 -0.00002 -0.00001 2.07426 A36 2.08169 -0.00000 -0.00000 0.00001 0.00000 2.08169 A37 2.01733 0.00000 -0.00002 0.00003 0.00001 2.01734 A38 2.06536 -0.00000 0.00003 -0.00005 -0.00002 2.06534 A39 2.18098 -0.00000 -0.00001 0.00002 0.00001 2.18098 A40 2.15370 -0.00000 0.00004 -0.00006 -0.00002 2.15368 A41 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 A42 2.12914 -0.00000 0.00003 -0.00004 -0.00002 2.12912 A43 2.08476 0.00000 -0.00003 0.00005 0.00002 2.08478 A44 2.18384 -0.00000 0.00001 -0.00002 -0.00001 2.18384 A45 2.03216 0.00000 -0.00002 0.00004 0.00002 2.03218 A46 2.12856 -0.00000 -0.00003 0.00003 -0.00001 2.12855 A47 1.93514 0.00000 -0.00001 0.00002 0.00001 1.93515 A48 1.94943 -0.00000 0.00003 -0.00004 -0.00001 1.94942 A49 1.99287 0.00000 -0.00001 0.00001 0.00000 1.99287 A50 2.19239 0.00000 0.00000 -0.00001 -0.00001 2.19239 A51 2.09786 -0.00000 0.00001 -0.00001 0.00000 2.09786 A52 1.93214 0.00000 -0.00001 0.00002 0.00001 1.93215 A53 2.10011 0.00000 -0.00002 0.00001 -0.00001 2.10010 A54 2.25093 -0.00000 0.00003 -0.00002 0.00000 2.25093 A55 1.99652 -0.00000 -0.00000 -0.00001 -0.00001 1.99651 A56 2.07841 -0.00000 -0.00001 0.00000 -0.00001 2.07841 A57 2.20823 0.00000 0.00001 0.00001 0.00001 2.20825 A58 2.11656 0.00000 0.00000 0.00001 0.00001 2.11657 A59 2.08746 -0.00000 0.00000 -0.00001 -0.00000 2.08746 A60 2.07916 -0.00000 -0.00000 -0.00000 -0.00001 2.07916 A61 2.10660 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10119 0.00000 0.00001 0.00000 0.00001 2.10120 A63 2.07537 -0.00000 -0.00001 -0.00000 -0.00001 2.07536 A64 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A65 2.10229 -0.00000 -0.00000 0.00001 0.00000 2.10229 A66 2.09378 -0.00000 0.00000 -0.00001 -0.00000 2.09377 A67 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09228 0.00000 -0.00000 0.00001 0.00001 2.09229 A70 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A71 2.09332 -0.00000 0.00000 -0.00001 -0.00000 2.09332 A72 2.10253 0.00000 -0.00001 0.00001 0.00000 2.10253 A73 2.10615 0.00000 0.00000 0.00000 0.00001 2.10615 A74 2.07831 -0.00000 0.00001 -0.00001 -0.00001 2.07830 A75 2.09873 0.00000 -0.00001 0.00001 0.00000 2.09873 A76 3.14166 0.00000 -0.00003 0.00005 0.00002 3.14168 A77 3.14162 0.00000 -0.00001 0.00002 0.00001 3.14163 D1 0.00863 0.00000 0.00001 -0.00001 -0.00000 0.00862 D2 3.13768 -0.00000 0.00001 -0.00000 0.00000 3.13769 D3 -0.00914 -0.00000 0.00001 0.00001 0.00002 -0.00913 D4 3.13125 0.00000 0.00007 0.00003 0.00010 3.13134 D5 -0.89792 -0.00000 -0.00005 0.00009 0.00004 -0.89788 D6 1.64467 -0.00000 -0.00005 0.00008 0.00003 1.64471 D7 2.86423 0.00000 -0.00007 0.00011 0.00004 2.86427 D8 -0.00675 -0.00000 0.00000 -0.00001 -0.00000 -0.00675 D9 3.13456 0.00000 0.00001 -0.00001 -0.00000 3.13455 D10 0.00553 -0.00000 -0.00000 0.00000 0.00000 0.00553 D11 -3.13129 0.00000 -0.00001 0.00001 0.00001 -3.13129 D12 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D13 3.13372 0.00000 -0.00004 0.00007 0.00002 3.13374 D14 0.00507 0.00000 -0.00000 0.00001 0.00000 0.00508 D15 -3.13624 0.00000 -0.00001 0.00001 0.00000 -3.13623 D16 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00285 D17 3.13421 -0.00000 0.00001 -0.00001 -0.00000 3.13421 D18 -3.13698 -0.00000 0.00005 -0.00008 -0.00003 -3.13701 D19 0.00009 -0.00000 0.00006 -0.00009 -0.00004 0.00005 D20 -0.82791 -0.00000 0.00002 -0.00003 -0.00002 -0.82792 D21 -2.98114 0.00000 0.00000 -0.00001 -0.00001 -2.98115 D22 1.22507 -0.00000 0.00001 -0.00002 -0.00001 1.22506 D23 2.30555 0.00000 -0.00004 0.00006 0.00002 2.30557 D24 0.15231 0.00000 -0.00005 0.00008 0.00003 0.15234 D25 -1.92466 0.00000 -0.00005 0.00007 0.00002 -1.92464 D26 -0.00552 0.00000 -0.00002 0.00001 -0.00001 -0.00553 D27 -3.13532 0.00000 -0.00002 0.00000 -0.00002 -3.13534 D28 -0.00183 -0.00000 0.00003 -0.00000 0.00003 -0.00180 D29 -3.13779 -0.00000 -0.00001 0.00000 -0.00000 -3.13779 D30 1.20762 -0.00000 -0.00000 -0.00001 -0.00001 1.20761 D31 -1.29235 -0.00000 0.00002 -0.00004 -0.00002 -1.29237 D32 -2.59642 -0.00000 0.00000 -0.00001 -0.00000 -2.59642 D33 -2.96660 -0.00000 0.00000 -0.00001 -0.00001 -2.96662 D34 0.81661 -0.00000 0.00002 -0.00005 -0.00002 0.81659 D35 -0.48746 0.00000 0.00000 -0.00001 -0.00001 -0.48746 D36 -0.86432 0.00000 0.00000 -0.00001 -0.00001 -0.86433 D37 2.91890 0.00000 0.00002 -0.00005 -0.00002 2.91888 D38 1.61483 0.00000 0.00000 -0.00001 -0.00001 1.61482 D39 -0.04002 0.00000 -0.00001 0.00003 0.00003 -0.03999 D40 -2.56018 0.00000 0.00006 -0.00007 -0.00001 -2.56019 D41 2.45102 0.00000 -0.00003 0.00006 0.00004 2.45105 D42 -0.06915 0.00000 0.00004 -0.00004 -0.00000 -0.06915 D43 0.07407 0.00000 -0.00001 -0.00001 -0.00002 0.07404 D44 2.66936 -0.00000 0.00003 -0.00006 -0.00003 2.66933 D45 -2.39718 0.00000 -0.00001 -0.00002 -0.00003 -2.39721 D46 0.19812 0.00000 0.00004 -0.00007 -0.00003 0.19808 D47 -2.87041 -0.00000 0.00009 -0.00014 -0.00005 -2.87046 D48 0.28624 -0.00000 0.00010 -0.00015 -0.00005 0.28619 D49 -0.28141 0.00000 0.00001 -0.00001 -0.00001 -0.28142 D50 2.87524 0.00000 0.00002 -0.00003 -0.00000 2.87523 D51 2.29895 0.00000 0.00008 -0.00012 -0.00004 2.29891 D52 -0.82758 0.00000 0.00009 -0.00013 -0.00004 -0.82762 D53 0.06277 -0.00000 -0.00011 0.00018 0.00007 0.06284 D54 3.06687 -0.00000 -0.00010 0.00016 0.00006 3.06693 D55 -2.48364 0.00000 -0.00005 0.00008 0.00003 -2.48361 D56 0.52046 -0.00000 -0.00004 0.00006 0.00002 0.52048 D57 1.23014 0.00000 -0.00011 0.00019 0.00008 1.23022 D58 -2.04894 0.00000 -0.00011 0.00017 0.00006 -2.04888 D59 -0.20630 -0.00000 -0.00002 0.00004 0.00002 -0.20629 D60 -2.55840 0.00000 -0.00002 0.00005 0.00003 -2.55838 D61 2.32199 -0.00000 0.00005 -0.00008 -0.00003 2.32196 D62 -0.03011 -0.00000 0.00005 -0.00006 -0.00002 -0.03013 D63 3.13401 0.00000 -0.00001 0.00002 0.00001 3.13402 D64 -0.20994 0.00000 -0.00002 0.00003 0.00001 -0.20993 D65 -0.02275 0.00000 -0.00003 0.00003 0.00001 -0.02274 D66 2.91649 0.00000 -0.00003 0.00004 0.00001 2.91650 D67 -2.83357 0.00000 0.00003 -0.00004 -0.00001 -2.83358 D68 0.50843 0.00000 0.00004 -0.00007 -0.00002 0.50840 D69 0.50625 0.00000 0.00003 -0.00005 -0.00002 0.50623 D70 -2.43494 0.00000 0.00005 -0.00008 -0.00003 -2.43497 D71 -0.27050 -0.00000 -0.00006 0.00009 0.00003 -0.27047 D72 2.65564 -0.00000 -0.00007 0.00011 0.00003 2.65567 D73 2.74632 0.00000 0.00007 -0.00011 -0.00004 2.74628 D74 -0.25220 0.00000 0.00007 -0.00009 -0.00003 -0.25223 D75 -0.11343 -0.00000 0.00025 -0.00020 0.00006 -0.11338 D76 3.01493 -0.00000 0.00026 -0.00019 0.00006 3.01499 D77 1.20609 -0.00000 0.00024 -0.00019 0.00005 1.20614 D78 -1.94874 -0.00000 0.00024 -0.00018 0.00006 -1.94868 D79 -2.73065 -0.00000 0.00023 -0.00017 0.00005 -2.73060 D80 0.39771 -0.00000 0.00023 -0.00017 0.00006 0.39777 D81 0.00828 0.00000 -0.00002 -0.00001 -0.00003 0.00825 D82 -3.13944 0.00000 0.00001 -0.00001 0.00000 -3.13944 D83 -3.13198 -0.00000 -0.00009 -0.00003 -0.00012 -3.13209 D84 0.00348 -0.00000 -0.00005 -0.00004 -0.00008 0.00340 D85 -3.05626 -0.00000 -0.00073 -0.00018 -0.00091 -3.05716 D86 0.08663 -0.00000 -0.00072 -0.00017 -0.00090 0.08574 D87 0.09172 -0.00000 -0.00076 -0.00017 -0.00094 0.09078 D88 -3.04857 -0.00000 -0.00076 -0.00017 -0.00093 -3.04950 D89 -3.13524 0.00000 -0.00004 -0.00000 -0.00004 -3.13528 D90 0.01226 -0.00000 -0.00009 -0.00001 -0.00011 0.01216 D91 0.00506 0.00000 -0.00004 -0.00001 -0.00005 0.00501 D92 -3.13062 -0.00000 -0.00010 -0.00002 -0.00012 -3.13074 D93 3.13638 0.00000 0.00003 0.00000 0.00003 3.13641 D94 -0.00407 -0.00000 0.00002 0.00000 0.00003 -0.00405 D95 -0.00394 0.00000 0.00004 0.00000 0.00004 -0.00390 D96 3.13879 -0.00000 0.00003 0.00001 0.00003 3.13883 D97 -0.00258 -0.00000 0.00002 0.00000 0.00003 -0.00255 D98 -3.14134 -0.00000 -0.00001 0.00000 -0.00001 -3.14134 D99 3.13319 -0.00000 0.00008 0.00001 0.00009 3.13328 D100 -0.00557 0.00000 0.00005 0.00001 0.00006 -0.00551 D101 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D102 -3.14103 0.00000 -0.00000 -0.00000 -0.00001 -3.14103 D103 3.13770 0.00000 0.00004 0.00001 0.00004 3.13774 D104 -0.00225 0.00000 0.00002 0.00000 0.00002 -0.00223 D105 0.00217 -0.00000 -0.00001 -0.00000 -0.00002 0.00215 D106 -3.14060 0.00000 -0.00001 -0.00000 -0.00001 -3.14062 D107 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00037 -0.00000 -0.00001 0.00000 -0.00001 0.00036 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14004 -0.00000 -0.00001 -0.00000 -0.00001 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00001 0.00040 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002979 0.000006 NO RMS Displacement 0.000518 0.000004 NO Predicted change in Energy=-4.809872D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645081 5.301655 7.296081 2 9 0 -1.111919 7.922518 3.842401 3 9 0 3.888844 9.620152 3.882889 4 8 0 3.114651 5.624684 4.903593 5 1 0 3.256970 5.387635 3.965553 6 7 0 5.257029 7.456330 0.950421 7 7 0 4.349993 6.052580 2.458219 8 7 0 4.951459 7.088095 3.082301 9 7 0 2.054015 7.542728 8.479274 10 7 0 -0.390180 9.412761 15.447080 11 6 0 4.556492 6.319365 1.181188 12 6 0 5.483749 7.914209 2.169938 13 6 0 4.939316 7.173502 4.534674 14 6 0 3.539407 6.927126 5.063143 15 6 0 2.419430 8.005677 4.927130 16 6 0 1.063409 7.509891 4.594777 17 6 0 0.117149 8.360978 4.154790 18 6 0 0.345961 9.792272 4.256851 19 6 0 1.633681 10.180376 4.202920 20 6 0 2.659084 9.344734 4.365101 21 6 0 3.075021 7.578011 6.296452 22 6 0 2.295486 6.918094 7.364531 23 6 0 1.007604 5.523157 8.871684 24 6 0 1.323196 6.765204 9.350986 25 6 0 0.953170 7.318315 10.667582 26 6 0 0.298453 6.535075 11.627709 27 6 0 -0.050291 7.068880 12.857917 28 6 0 0.258115 8.404332 13.144484 29 6 0 0.915310 9.196437 12.196907 30 6 0 1.258378 8.651917 10.968425 31 6 0 -0.101025 8.962874 14.419939 32 1 0 4.188743 5.671902 0.398430 33 1 0 6.011280 8.818194 2.437746 34 1 0 0.834118 6.459090 4.721711 35 1 0 -0.485227 10.428337 4.556105 36 1 0 3.702327 8.371880 6.689605 37 1 0 0.442941 4.734779 9.347366 38 1 0 0.061308 5.497371 11.420252 39 1 0 -0.556467 6.459296 13.597776 40 1 0 1.151910 10.229505 12.425684 41 1 0 1.766835 9.255938 10.226583 42 1 0 5.325775 8.148516 4.820395 43 1 0 5.584418 6.391633 4.944407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137887 0.000000 3 F 5.944222 5.281215 0.000000 4 O 2.826302 4.926466 4.195829 0.000000 5 H 3.701080 5.052523 4.280221 0.977940 0.000000 6 N 7.612896 7.010305 3.892739 4.855129 4.167823 7 N 5.593330 5.936760 3.869097 2.772908 1.977095 8 N 5.646188 6.167542 2.860315 2.971959 2.557927 9 N 2.567018 5.627430 5.367406 4.193964 5.144434 10 N 9.353196 11.722215 12.332217 11.738760 12.701528 11 C 6.848646 6.463980 4.317422 4.051886 3.210851 12 C 6.916513 6.804414 2.896233 4.281054 3.816589 13 C 4.688407 6.136588 2.741243 2.421640 2.518632 14 C 3.349125 4.910789 2.960996 1.379213 1.911676 15 C 3.677401 3.695130 2.419948 2.480527 2.912087 16 C 3.537187 2.338458 3.597648 2.803028 3.116344 17 C 4.643462 1.341806 3.985616 4.127109 4.328400 18 C 5.575865 2.406899 3.566720 5.045067 5.287688 19 C 5.776651 3.572984 2.345641 4.841337 5.065745 20 C 5.095619 4.064035 1.349331 3.786329 4.021907 21 C 2.868063 4.865339 3.264649 2.399399 3.203739 22 C 1.743728 5.002467 4.686336 2.898303 3.849651 23 C 1.714050 5.961795 7.069299 4.493963 5.398901 24 C 2.543270 6.132999 6.680821 4.928428 5.885581 25 C 3.989070 7.156309 7.742655 6.384666 7.345217 26 C 4.700823 8.032756 9.076940 7.346667 8.293255 27 C 6.077121 9.117855 10.128026 8.681810 9.635284 28 C 6.764178 9.414770 10.021854 9.154153 10.116638 29 C 6.302380 8.690817 8.839928 8.413498 9.367258 30 C 4.985971 7.545234 7.619820 7.027950 7.980609 31 C 8.197729 10.676542 11.286297 10.585127 11.547842 32 H 7.361038 6.709935 5.274473 4.631673 3.697752 33 H 7.418433 7.315413 2.690039 4.966827 4.657161 34 H 2.936783 2.588797 4.475186 2.435189 2.754996 35 H 6.191006 2.679785 4.498765 6.012899 6.305669 36 H 3.745178 5.611191 3.077439 3.329007 4.065036 37 H 2.444230 6.548581 8.099483 5.260901 6.108101 38 H 4.422153 8.042490 9.405276 7.197636 8.111526 39 H 6.774829 9.880127 11.141402 9.474308 10.414916 40 H 7.130200 9.171688 8.991188 9.035407 9.972402 41 H 4.923314 7.129026 6.699107 6.583072 7.508979 42 H 5.270783 6.515479 2.260399 3.356446 3.554318 43 H 4.715591 6.956937 3.798043 2.586432 2.717202 6 7 8 9 10 6 N 0.000000 7 N 2.250930 0.000000 8 N 2.184922 1.350382 0.000000 9 N 8.182321 6.614012 6.142409 0.000000 10 N 15.680297 14.229215 13.668392 7.617181 0.000000 11 C 1.355247 1.320842 2.088342 7.811598 15.412798 12 C 1.322224 2.198675 1.340971 7.190882 14.595589 13 C 3.609405 2.432166 1.454932 4.901138 12.349025 14 C 4.488292 2.864875 2.437937 3.775620 11.377442 15 C 4.916093 3.692856 3.264433 3.600774 10.979214 16 C 5.556136 4.182137 4.193140 4.008951 11.113340 17 C 6.124111 5.111167 5.112829 4.808549 11.352509 18 C 6.364565 5.766511 5.468340 5.080034 11.220836 19 C 5.579232 5.240328 4.671792 5.041931 11.450606 20 C 4.687795 4.163370 3.463087 4.532080 11.494038 21 C 5.775466 4.322560 3.753905 2.410064 9.955297 22 C 7.085284 5.389064 5.041883 1.300433 8.874895 23 C 9.194627 7.251509 7.177742 2.308166 7.766509 24 C 9.301730 7.561717 7.250170 1.377869 6.863496 25 C 10.628522 8.974081 8.577634 2.459861 5.388404 26 C 11.808499 10.036300 9.745783 3.742994 4.831448 27 C 13.042477 11.337948 10.980917 4.881101 3.508998 28 C 13.212987 11.682057 11.180674 5.072653 2.595991 29 C 12.180391 10.794578 10.188800 4.225186 3.509235 30 C 10.852605 9.420097 8.847335 2.838875 4.832699 31 C 14.574166 13.090611 12.553263 6.477076 1.158028 32 H 2.151770 2.100869 3.128978 8.564875 16.168563 33 H 2.153069 3.226285 2.128829 7.333949 14.511201 34 H 5.897394 4.201193 4.476138 4.096547 11.191811 35 H 7.403195 6.850382 6.548807 5.492335 10.938636 36 H 6.016108 4.868598 4.027539 2.570475 9.722419 37 H 10.054400 8.028823 8.069440 3.351674 7.732019 38 H 11.851178 9.950835 9.796194 4.099235 5.634667 39 H 13.955157 12.179019 11.887298 5.847009 3.488629 40 H 12.498966 11.270527 10.564271 4.858674 3.489119 41 H 10.073094 8.791000 8.116781 2.463869 5.650744 42 H 3.931990 3.305295 2.070163 4.945583 12.132473 43 H 4.146407 2.796407 2.086417 5.126797 12.455087 11 12 13 14 15 11 C 0.000000 12 C 2.093074 0.000000 13 C 3.481662 2.537130 0.000000 14 C 4.058744 3.622904 1.516485 0.000000 15 C 4.630633 4.123170 2.682604 1.560808 0.000000 16 C 5.027083 5.057937 3.890941 2.586415 1.481572 17 C 5.719988 5.739307 4.980734 3.820064 2.454230 18 C 6.264930 5.854844 5.294719 4.365462 2.817883 19 C 5.707985 4.908315 4.480912 3.867223 2.423055 20 C 4.784382 3.852775 3.153167 2.665907 1.471864 21 C 5.472190 4.789897 2.596745 1.469815 1.577257 22 C 6.610927 6.175845 3.881129 2.616068 2.671914 23 C 8.507189 8.406331 6.082076 4.783946 4.869873 24 C 8.797645 8.378416 6.036546 4.829431 4.723452 25 C 10.196739 9.648378 7.315934 6.184771 5.964493 26 C 11.283050 10.873763 8.500373 7.331508 7.180457 27 C 12.574983 12.065366 9.704818 8.582804 8.359096 28 C 12.881909 12.165037 9.877116 8.846304 8.506180 29 C 11.953317 11.093009 8.887896 7.932607 7.518639 30 C 10.588123 9.788327 7.558318 6.561277 6.185702 31 C 14.280935 13.503774 11.239455 10.244347 9.868248 32 H 1.080351 3.137391 4.463930 4.874091 5.393153 33 H 3.152696 1.080370 2.872494 4.071732 4.445065 34 H 5.139153 5.499817 4.171094 2.766627 2.224263 35 H 7.327527 6.902414 6.326143 5.358474 3.800523 36 H 5.940123 4.879581 2.758619 2.181567 2.210485 37 H 9.280014 9.329201 7.023301 5.722679 5.843267 38 H 11.212528 10.991465 8.603230 7.386083 7.349352 39 H 13.428834 13.007554 10.623255 9.478133 9.296631 40 H 12.382207 11.371268 9.271011 8.415038 7.923403 41 H 9.910843 8.973584 6.840980 5.935191 5.483906 42 H 4.145047 2.665479 1.087033 2.177575 2.911810 43 H 3.901752 3.166394 1.093324 2.117292 3.552829 16 17 18 19 20 16 C 0.000000 17 C 1.346605 0.000000 18 C 2.416234 1.453057 0.000000 19 C 2.758668 2.369050 1.346015 0.000000 20 C 2.442453 2.733760 2.358505 1.332686 0.000000 21 C 2.635701 3.734804 4.063335 3.637669 2.650363 22 C 3.088652 4.138780 4.660388 4.590888 3.875224 23 C 4.716159 5.576309 6.321376 6.624123 6.135236 24 C 4.821159 5.567899 6.005692 6.185659 5.770409 25 C 6.076826 6.648499 6.898307 7.102559 6.836504 26 C 7.141257 7.694888 8.058606 8.378457 8.137090 27 C 8.349509 8.800112 9.030626 9.350194 9.200442 28 C 8.634003 8.990903 8.995783 9.219440 9.150222 29 C 7.788372 8.124696 7.982710 8.086285 8.024956 30 C 6.478088 6.914670 6.868634 6.946157 6.785710 31 C 10.000043 10.285094 10.206667 10.434509 10.433780 32 H 5.545741 6.157861 6.828750 6.428750 5.618187 33 H 5.553905 6.156141 6.029412 4.912714 3.902455 34 H 1.082992 2.110124 3.400661 3.841408 3.432873 35 H 3.304103 2.190408 1.088580 2.162405 3.331272 36 H 3.477818 4.390776 4.381894 3.705881 2.727291 37 H 5.538350 6.341790 7.176418 7.585361 7.140443 38 H 7.186206 7.809629 8.357124 8.746015 8.445461 39 H 9.207700 9.656093 9.958714 10.339560 10.193518 40 H 8.290189 8.542236 8.220131 8.237011 8.247871 41 H 5.938074 6.355241 6.159889 6.095640 5.929668 42 H 4.315844 5.255279 5.274283 4.259259 2.957950 43 H 4.670360 5.864542 6.283193 5.523831 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889532 2.424046 0.000000 24 C 3.613824 2.216918 1.368214 0.000000 25 C 4.865848 3.587776 2.539843 1.475221 0.000000 26 C 6.100766 4.723296 3.020355 2.507294 1.401414 27 C 7.285576 5.975173 4.404368 3.778525 2.422131 28 C 7.450726 6.306159 5.207660 4.267524 2.792414 29 C 6.488376 5.517933 4.955664 3.765173 2.422315 30 C 5.126480 4.131560 3.774698 2.485959 1.400769 31 C 8.831543 7.726782 6.621468 5.705474 4.230376 32 H 6.297641 7.325570 9.051950 9.463346 10.891974 33 H 5.004925 6.456835 8.791450 8.601499 9.775700 34 H 2.958622 3.054632 4.257739 4.665093 6.008812 35 H 4.881448 5.285965 6.701757 6.299192 7.006523 36 H 1.085500 2.132656 4.487563 3.914667 4.948956 37 H 4.931520 3.482875 1.080119 2.213027 2.945838 38 H 6.298005 4.843437 2.718702 2.735257 2.162815 39 H 8.230952 6.870042 5.065434 4.654239 3.406311 40 H 6.949551 6.155361 5.899275 4.635136 3.406677 41 H 4.469085 3.733139 4.042998 2.677170 2.147305 42 H 2.751384 4.143576 6.477041 6.201649 7.348368 43 H 3.087490 4.117188 6.093027 6.141295 7.420373 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407562 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386854 0.000000 31 C 3.721604 2.455544 1.437962 2.455475 3.722582 32 H 11.915373 13.234794 13.615355 12.741340 11.366280 33 H 11.059133 12.181243 12.161596 11.016042 9.766791 34 H 6.927158 8.206818 8.663651 7.961043 6.633997 35 H 8.110439 8.966337 8.854908 7.865172 6.878493 36 H 6.272566 7.336758 7.316359 6.227177 4.935546 37 H 2.908935 4.244440 5.283737 5.315017 4.317029 38 H 1.084484 2.132833 3.385577 3.874998 3.404157 39 H 2.148906 1.084066 2.156892 3.408886 3.874885 40 H 3.874786 3.409055 2.155644 1.084226 2.150284 41 H 3.394466 3.874156 3.393467 2.147280 1.083375 42 H 8.614910 9.729823 9.748696 8.658133 7.388870 43 H 8.522237 9.738185 9.983072 9.070075 7.753212 31 32 33 34 35 31 C 0.000000 32 H 15.027818 0.000000 33 H 13.451919 4.168885 0.000000 34 H 10.059774 5.528466 6.130651 0.000000 35 H 9.979499 7.858495 7.020300 4.186051 0.000000 36 H 8.635556 6.863334 4.858885 3.969635 5.129956 37 H 6.625985 9.746419 9.768496 4.952065 7.498951 38 H 4.586304 11.770588 11.274549 6.811211 8.469336 39 H 2.674188 14.048478 13.162293 8.984334 9.874724 40 H 2.674183 13.215480 11.196614 8.583019 8.040523 41 H 4.599894 10.737948 8.881042 6.244672 6.212939 42 H 11.057331 5.194250 2.568151 4.799885 6.247814 43 H 11.345539 4.809556 3.514791 4.755996 7.299751 36 37 38 39 40 36 H 0.000000 37 H 5.560197 0.000000 38 H 6.625621 2.241439 0.000000 39 H 8.337754 4.694546 2.459381 0.000000 40 H 6.546602 6.338035 4.959173 4.301956 0.000000 41 H 4.127699 4.792348 4.296569 4.958214 2.482340 42 H 2.485844 7.482589 8.848803 10.700311 8.921439 43 H 3.241814 6.968931 8.558097 10.611119 9.505046 41 42 43 41 H 0.000000 42 H 6.566529 0.000000 43 H 7.118958 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637770 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3782686820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000680 -0.000503 0.000338 Rot= 1.000000 0.000010 -0.000004 -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 3.11D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1762 1266. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 0.000000320 0.000000536 0.000000289 2 9 -0.000000908 0.000000522 -0.000000646 3 9 -0.000000360 0.000000805 0.000002082 4 8 -0.000000586 0.000000482 -0.000002782 5 1 -0.000000355 0.000001040 -0.000001206 6 7 -0.000001171 0.000001044 0.000000331 7 7 0.000001405 0.000003214 -0.000001515 8 7 -0.000000555 0.000002700 -0.000001005 9 7 0.000000123 -0.000001548 -0.000000864 10 7 -0.000000573 -0.000004369 -0.000000101 11 6 -0.000001518 -0.000000514 -0.000002326 12 6 0.000002292 0.000003126 0.000005317 13 6 -0.000000488 0.000000642 0.000000965 14 6 0.000003240 0.000005264 -0.000000929 15 6 -0.000002351 -0.000003411 0.000001934 16 6 0.000000574 0.000001373 -0.000000052 17 6 0.000001456 0.000003478 0.000000109 18 6 -0.000000109 -0.000000171 0.000002014 19 6 0.000000045 -0.000001246 0.000000498 20 6 0.000002495 0.000004687 -0.000001718 21 6 -0.000000529 0.000000411 0.000001547 22 6 0.000000317 0.000000779 -0.000001539 23 6 -0.000001036 -0.000000422 0.000000249 24 6 -0.000000834 -0.000001886 -0.000000241 25 6 -0.000000205 -0.000001503 0.000000214 26 6 -0.000000291 -0.000001901 -0.000000887 27 6 -0.000000241 -0.000001944 -0.000000406 28 6 -0.000000545 -0.000003965 -0.000000718 29 6 -0.000000467 -0.000002019 0.000001250 30 6 -0.000000156 -0.000002646 0.000000124 31 6 0.000000004 -0.000001833 0.000001813 32 1 0.000000441 0.000002856 -0.000001401 33 1 0.000000255 0.000002304 0.000000502 34 1 0.000000059 0.000000604 -0.000000374 35 1 0.000000706 0.000001904 0.000001318 36 1 0.000000397 0.000000293 -0.000000303 37 1 -0.000000533 -0.000001688 -0.000001484 38 1 -0.000000319 -0.000002105 -0.000001042 39 1 -0.000000462 -0.000003152 -0.000000688 40 1 -0.000000191 -0.000002333 0.000000922 41 1 -0.000000062 -0.000000980 0.000000722 42 1 0.000000306 0.000000836 0.000000394 43 1 0.000000412 0.000000735 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005317 RMS 0.000001635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002968 RMS 0.000000708 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 30 31 DE= -9.09D-12 DEPred=-4.81D-10 R= 1.89D-02 Trust test= 1.89D-02 RLast= 1.88D-03 DXMaxT set to 1.64D-01 ITU= -1 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 --- 0.00018 0.00205 0.00263 0.00776 0.00816 Eigenvalues --- 0.01368 0.01459 0.01471 0.01663 0.01776 Eigenvalues --- 0.01792 0.01874 0.01906 0.02003 0.02074 Eigenvalues --- 0.02096 0.02141 0.02146 0.02169 0.02180 Eigenvalues --- 0.02185 0.02205 0.02213 0.02229 0.02378 Eigenvalues --- 0.02417 0.02432 0.02517 0.02557 0.02585 Eigenvalues --- 0.02828 0.03281 0.04440 0.04866 0.05658 Eigenvalues --- 0.05801 0.05979 0.06530 0.06750 0.07099 Eigenvalues --- 0.07916 0.08541 0.09204 0.10416 0.12440 Eigenvalues --- 0.12881 0.14486 0.15762 0.15888 0.15980 Eigenvalues --- 0.15999 0.16003 0.16004 0.16050 0.16079 Eigenvalues --- 0.16388 0.16869 0.17892 0.19534 0.20803 Eigenvalues --- 0.22006 0.22232 0.22788 0.22913 0.23827 Eigenvalues --- 0.23888 0.24178 0.24393 0.24653 0.24863 Eigenvalues --- 0.25061 0.25608 0.26075 0.26905 0.27946 Eigenvalues --- 0.29696 0.30029 0.30835 0.31157 0.32570 Eigenvalues --- 0.33329 0.33996 0.34346 0.34552 0.34908 Eigenvalues --- 0.35002 0.35115 0.35246 0.35298 0.35416 Eigenvalues --- 0.35430 0.35456 0.35560 0.35672 0.35918 Eigenvalues --- 0.36001 0.36171 0.37385 0.40112 0.41951 Eigenvalues --- 0.42496 0.43428 0.45741 0.45847 0.46480 Eigenvalues --- 0.46632 0.47615 0.48017 0.48955 0.50598 Eigenvalues --- 0.50828 0.51175 0.51946 0.52450 0.53718 Eigenvalues --- 0.54996 0.56348 0.56781 0.58598 0.62160 Eigenvalues --- 0.64397 0.67056 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.67486906D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88639 0.11361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23908 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54987 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00001 0.00001 2.60634 R7 2.56105 0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49864 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53407 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74942 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60379 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94950 -0.00000 -0.00000 -0.00001 -0.00001 2.94949 R22 2.77755 0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 -0.00000 -0.00000 2.79976 R24 2.78142 0.00000 0.00000 0.00001 0.00001 2.78143 R25 2.98058 -0.00000 -0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74588 -0.00000 -0.00000 -0.00000 -0.00000 2.74588 R29 2.54360 -0.00000 -0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51841 -0.00000 -0.00000 -0.00000 -0.00001 2.51841 R32 2.79268 0.00000 -0.00000 0.00000 0.00000 2.79268 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58555 -0.00000 -0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78776 -0.00000 -0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 -0.00000 -0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 -0.00000 -0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R41 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71736 0.00000 0.00000 0.00000 0.00000 2.71736 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 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00001 1.79477 A4 1.79497 0.00000 0.00000 0.00000 0.00000 1.79498 A5 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A6 2.09744 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27356 -0.00000 -0.00000 -0.00000 -0.00001 2.27355 A8 1.94954 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99862 -0.00000 -0.00000 -0.00001 -0.00001 1.99861 A10 2.15959 0.00000 0.00000 0.00000 0.00000 2.15960 A11 2.12497 0.00000 0.00000 0.00001 0.00001 2.12498 A12 1.92423 -0.00000 -0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14200 0.00000 0.00000 0.00000 0.00001 2.14201 A15 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A16 1.88816 0.00000 -0.00000 -0.00000 -0.00000 1.88816 A17 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A18 1.96310 0.00000 0.00000 0.00000 0.00001 1.96310 A19 1.87329 0.00000 -0.00000 -0.00000 -0.00000 1.87329 A20 1.91045 -0.00000 -0.00000 -0.00000 -0.00000 1.91045 A21 1.97948 -0.00000 -0.00000 -0.00001 -0.00001 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2.11657 A59 2.08746 -0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A61 2.10661 -0.00000 -0.00000 -0.00000 -0.00000 2.10661 A62 2.10120 0.00000 -0.00000 0.00000 -0.00000 2.10120 A63 2.07536 0.00000 0.00000 -0.00000 0.00000 2.07536 A64 2.08712 0.00000 -0.00000 -0.00000 -0.00000 2.08712 A65 2.10229 -0.00000 -0.00000 -0.00000 -0.00000 2.10229 A66 2.09377 0.00000 0.00000 0.00000 0.00000 2.09378 A67 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09229 -0.00000 -0.00000 -0.00000 -0.00000 2.09229 A70 2.08733 -0.00000 -0.00000 -0.00000 -0.00000 2.08733 A71 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A72 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A73 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A74 2.07830 0.00000 0.00000 0.00000 0.00000 2.07831 A75 2.09873 -0.00000 -0.00000 -0.00000 -0.00000 2.09873 A76 3.14168 -0.00000 -0.00000 -0.00001 -0.00001 3.14167 A77 3.14163 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-0.00000 -0.00000 -0.00001 -0.00002 -2.48362 D56 0.52048 0.00000 -0.00000 -0.00001 -0.00001 0.52047 D57 1.23022 -0.00000 -0.00001 -0.00003 -0.00003 1.23018 D58 -2.04888 -0.00000 -0.00001 -0.00002 -0.00003 -2.04891 D59 -0.20629 -0.00000 -0.00000 -0.00000 -0.00001 -0.20629 D60 -2.55838 -0.00000 -0.00000 -0.00001 -0.00001 -2.55838 D61 2.32196 -0.00000 0.00000 0.00001 0.00001 2.32197 D62 -0.03013 -0.00000 0.00000 0.00001 0.00001 -0.03012 D63 3.13402 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D64 -0.20993 -0.00000 -0.00000 -0.00000 -0.00001 -0.20993 D65 -0.02274 -0.00000 -0.00000 -0.00001 -0.00001 -0.02275 D66 2.91650 -0.00000 -0.00000 -0.00001 -0.00001 2.91649 D67 -2.83358 0.00000 0.00000 0.00002 0.00002 -2.83357 D68 0.50840 0.00000 0.00000 0.00002 0.00002 0.50843 D69 0.50623 0.00000 0.00000 0.00002 0.00002 0.50625 D70 -2.43497 0.00000 0.00000 0.00002 0.00003 -2.43494 D71 -0.27047 -0.00000 -0.00000 -0.00003 -0.00003 -0.27050 D72 2.65567 0.00000 -0.00000 -0.00003 -0.00004 2.65563 D73 2.74628 0.00000 0.00000 0.00003 0.00003 2.74631 D74 -0.25223 0.00000 0.00000 0.00003 0.00003 -0.25220 D75 -0.11338 0.00000 -0.00001 0.00004 0.00004 -0.11334 D76 3.01499 0.00000 -0.00001 0.00004 0.00003 3.01503 D77 1.20614 -0.00000 -0.00001 0.00004 0.00003 1.20617 D78 -1.94868 -0.00000 -0.00001 0.00003 0.00003 -1.94865 D79 -2.73060 0.00000 -0.00001 0.00004 0.00003 -2.73057 D80 0.39777 -0.00000 -0.00001 0.00003 0.00003 0.39780 D81 0.00825 0.00000 0.00000 0.00000 0.00001 0.00826 D82 -3.13944 0.00000 -0.00000 0.00001 0.00001 -3.13943 D83 -3.13209 -0.00000 0.00001 -0.00000 0.00001 -3.13208 D84 0.00340 0.00000 0.00001 0.00001 0.00001 0.00341 D85 -3.05716 0.00000 0.00010 0.00000 0.00010 -3.05706 D86 0.08574 0.00000 0.00010 -0.00000 0.00010 0.08584 D87 0.09078 -0.00000 0.00011 -0.00000 0.00010 0.09089 D88 -3.04950 -0.00000 0.00011 -0.00001 0.00010 -3.04940 D89 -3.13528 -0.00000 0.00000 -0.00000 0.00000 -3.13528 D90 0.01216 -0.00000 0.00001 -0.00000 0.00001 0.01217 D91 0.00501 -0.00000 0.00001 -0.00000 0.00000 0.00501 D92 -3.13074 0.00000 0.00001 0.00000 0.00001 -3.13073 D93 3.13641 0.00000 -0.00000 0.00000 0.00000 3.13641 D94 -0.00405 0.00000 -0.00000 0.00000 0.00000 -0.00405 D95 -0.00390 0.00000 -0.00000 0.00000 -0.00000 -0.00390 D96 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13882 D97 -0.00255 0.00000 -0.00000 0.00000 -0.00000 -0.00256 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13328 -0.00000 -0.00001 -0.00000 -0.00001 3.13327 D100 -0.00551 -0.00000 -0.00001 -0.00000 -0.00001 -0.00552 D101 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D103 3.13774 -0.00000 -0.00000 -0.00000 -0.00001 3.13774 D104 -0.00223 0.00000 -0.00000 0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 -0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.132121D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645098 5.301633 7.296099 2 9 0 -1.111899 7.922564 3.842403 3 9 0 3.888901 9.620134 3.882932 4 8 0 3.114625 5.624680 4.903565 5 1 0 3.256912 5.387656 3.965514 6 7 0 5.257015 7.456347 0.950420 7 7 0 4.349942 6.052599 2.458191 8 7 0 4.951451 7.088078 3.082293 9 7 0 2.054012 7.542715 8.479275 10 7 0 -0.390219 9.412778 15.447061 11 6 0 4.556438 6.319402 1.181163 12 6 0 5.483768 7.914191 2.169947 13 6 0 4.939322 7.173459 4.534668 14 6 0 3.539410 6.927114 5.063139 15 6 0 2.419447 8.005675 4.927151 16 6 0 1.063420 7.509911 4.594793 17 6 0 0.117173 8.361011 4.154801 18 6 0 0.346007 9.792299 4.256871 19 6 0 1.633733 10.180375 4.202926 20 6 0 2.659130 9.344732 4.365120 21 6 0 3.075040 7.577988 6.296462 22 6 0 2.295495 6.918076 7.364538 23 6 0 1.007604 5.523144 8.871696 24 6 0 1.323191 6.765195 9.350989 25 6 0 0.953159 7.318313 10.667580 26 6 0 0.298551 6.535041 11.627754 27 6 0 -0.050200 7.068853 12.857958 28 6 0 0.258091 8.404341 13.144471 29 6 0 0.915180 9.196479 12.196847 30 6 0 1.258256 8.651952 10.968371 31 6 0 -0.101053 8.962892 14.419922 32 1 0 4.188660 5.671972 0.398391 33 1 0 6.011334 8.818152 2.437767 34 1 0 0.834112 6.459113 4.721729 35 1 0 -0.485159 10.428383 4.556146 36 1 0 3.702363 8.371845 6.689612 37 1 0 0.442931 4.734770 9.347375 38 1 0 0.061506 5.497305 11.420342 39 1 0 -0.556290 6.459242 13.597854 40 1 0 1.151694 10.229576 12.425583 41 1 0 1.766633 9.255999 10.226494 42 1 0 5.325816 8.148456 4.820402 43 1 0 5.584402 6.391561 4.944382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137931 0.000000 3 F 5.944225 5.281230 0.000000 4 O 2.826321 4.926443 4.195813 0.000000 5 H 3.701100 5.052468 4.280199 0.977940 0.000000 6 N 7.612909 7.010278 3.892729 4.855121 4.167816 7 N 5.593343 5.936710 3.869076 2.772901 1.977090 8 N 5.646195 6.167524 2.860305 2.971952 2.557924 9 N 2.567015 5.627420 5.367388 4.193979 5.144442 10 N 9.353192 11.722186 12.332191 11.738778 12.701539 11 C 6.848664 6.463928 4.317406 4.051881 3.210845 12 C 6.916522 6.804410 2.896232 4.281047 3.816585 13 C 4.688405 6.136584 2.741234 2.421635 2.518636 14 C 3.349137 4.910783 2.960978 1.379217 1.911679 15 C 3.677414 3.695130 2.419952 2.480517 2.912064 16 C 3.537216 2.338458 3.597656 2.803012 3.116306 17 C 4.643501 1.341807 3.985629 4.127090 4.328352 18 C 5.575897 2.406903 3.566731 5.045048 5.287640 19 C 5.776675 3.572980 2.345644 4.841311 5.065692 20 C 5.095640 4.064044 1.349329 3.786315 4.021875 21 C 2.868066 4.865347 3.264637 2.399405 3.203740 22 C 1.743728 5.002476 4.686325 2.898316 3.849659 23 C 1.714051 5.961820 7.069297 4.493986 5.398923 24 C 2.543267 6.133000 6.680808 4.928447 5.885595 25 C 3.989067 7.156300 7.742636 6.384684 7.345230 26 C 4.700821 8.032825 9.076931 7.346683 8.293269 27 C 6.077118 9.117908 10.128012 8.681826 9.635298 28 C 6.764173 9.414747 10.021828 9.154170 10.116648 29 C 6.302375 8.690722 8.839892 8.413517 9.367267 30 C 4.985966 7.545134 7.619784 7.027969 7.980617 31 C 8.197726 10.676517 11.286269 10.585145 11.547852 32 H 7.361062 6.709867 5.274454 4.631672 3.697750 33 H 7.418445 7.315432 2.690056 4.966825 4.657162 34 H 2.936808 2.588795 4.475195 2.435176 2.754967 35 H 6.191035 2.679806 4.498765 6.012879 6.305623 36 H 3.745179 5.611201 3.077414 3.329011 4.065037 37 H 2.444232 6.548606 8.099483 5.260925 6.108124 38 H 4.422152 8.042631 9.405276 7.197648 8.111541 39 H 6.774827 9.880225 11.141395 9.474322 10.414931 40 H 7.130194 9.171539 8.991140 9.035425 9.972407 41 H 4.923311 7.128857 6.699059 6.583094 7.508986 42 H 5.270784 6.515496 2.260401 3.356445 3.554323 43 H 4.715573 6.956923 3.798037 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184919 1.350382 0.000000 9 N 8.182319 6.614015 6.142415 0.000000 10 N 15.680289 14.229219 13.668400 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412794 12 C 1.322227 2.198674 1.340969 7.190886 14.595590 13 C 3.609403 2.432170 1.454933 4.901152 12.349044 14 C 4.488286 2.864872 2.437934 3.775626 11.377449 15 C 4.916090 3.692842 3.264434 3.600758 10.979193 16 C 5.556128 4.182111 4.193135 4.008934 11.113312 17 C 6.124088 5.111123 5.112815 4.808537 11.352480 18 C 6.364534 5.766463 5.468323 5.080020 11.220803 19 C 5.579184 5.240269 4.671763 5.041928 11.450596 20 C 4.687769 4.163335 3.463072 4.532075 11.494024 21 C 5.775464 4.322559 3.753907 2.410065 9.955296 22 C 7.085284 5.389067 5.041888 1.300433 8.874896 23 C 9.194639 7.251523 7.177753 2.308167 7.766504 24 C 9.301732 7.561725 7.250178 1.377869 6.863495 25 C 10.628520 8.974087 8.577641 2.459860 5.388403 26 C 11.808498 10.036304 9.745781 3.742990 4.831447 27 C 13.042474 11.337952 10.980916 4.881098 3.508996 28 C 13.212979 11.682060 11.180681 5.072651 2.595991 29 C 12.180382 10.794582 10.188815 4.225188 3.509237 30 C 10.852598 9.420101 8.847351 2.838878 4.832700 31 C 14.574157 13.090614 12.553269 6.477075 1.158028 32 H 2.151770 2.100873 3.128983 8.564875 16.168557 33 H 2.153070 3.226286 2.128831 7.333959 14.511210 34 H 5.897399 4.201180 4.476140 4.096524 11.191777 35 H 7.403163 6.850336 6.548787 5.492305 10.938579 36 H 6.016096 4.868592 4.027535 2.570488 9.722431 37 H 10.054414 8.028839 8.069453 3.351677 7.732016 38 H 11.851178 9.950838 9.796182 4.099227 5.634665 39 H 13.955154 12.179022 11.887291 5.847003 3.488627 40 H 12.498953 11.270529 10.564291 4.858677 3.489123 41 H 10.073086 8.791005 8.116807 2.463879 5.650745 42 H 3.931986 3.305297 2.070163 4.945601 12.132495 43 H 4.146406 2.796415 2.086418 5.126819 12.455123 11 12 13 14 15 11 C 0.000000 12 C 2.093080 0.000000 13 C 3.481667 2.537126 0.000000 14 C 4.058743 3.622901 1.516483 0.000000 15 C 4.630623 4.123179 2.682610 1.560802 0.000000 16 C 5.027062 5.057943 3.890942 2.586412 1.481571 17 C 5.719944 5.739306 4.980733 3.820058 2.454232 18 C 6.264879 5.854838 5.294718 4.365452 2.817881 19 C 5.707921 4.908295 4.480906 3.867205 2.423049 20 C 4.784347 3.852766 3.153165 2.665895 1.471869 21 C 5.472190 4.789899 2.596750 1.469817 1.577255 22 C 6.610930 6.175849 3.881135 2.616074 2.671908 23 C 8.507205 8.406342 6.082085 4.783961 4.869877 24 C 8.797652 8.378422 6.036558 4.829441 4.723443 25 C 10.196742 9.648381 7.315947 6.184779 5.964478 26 C 11.283056 10.873759 8.500365 7.331511 7.180463 27 C 12.574988 12.065362 9.704814 8.582807 8.359096 28 C 12.881906 12.165037 9.877131 8.846309 8.506159 29 C 11.953310 11.093015 8.887931 7.932615 7.518598 30 C 10.588117 9.788335 7.558354 6.561287 6.185659 31 C 14.280931 13.503773 11.239471 10.244352 9.868226 32 H 1.080351 3.137397 4.463938 4.874093 5.393139 33 H 3.152701 1.080370 2.872494 4.071734 4.445088 34 H 5.139147 5.499831 4.171095 2.766627 2.224262 35 H 7.327478 6.902405 6.326136 5.358459 3.800513 36 H 5.940116 4.879572 2.758620 2.181563 2.210481 37 H 9.280033 9.329213 7.023310 5.722694 5.843271 38 H 11.212539 10.991454 8.603202 7.386081 7.349376 39 H 13.428840 13.007545 10.623239 9.478134 9.296643 40 H 12.382193 11.371277 9.271058 8.415047 7.923346 41 H 9.910833 8.973599 6.841038 5.935206 5.483841 42 H 4.145050 2.665472 1.087033 2.177577 2.911832 43 H 3.901761 3.166389 1.093324 2.117289 3.552830 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416230 1.453055 0.000000 19 C 2.758658 2.369042 1.346013 0.000000 20 C 2.442459 2.733768 2.358510 1.332683 0.000000 21 C 2.635703 3.734811 4.063339 3.637674 2.650367 22 C 3.088651 4.138788 4.660392 4.590895 3.875229 23 C 4.716170 5.576330 6.321393 6.624141 6.135251 24 C 4.821150 5.567897 6.005688 6.185664 5.770411 25 C 6.076810 6.648487 6.898292 7.102558 6.836499 26 C 7.141285 7.694940 8.058654 8.378499 8.137110 27 C 8.349526 8.800149 9.030661 9.350228 9.200456 28 C 8.633977 8.990879 8.995754 9.219431 9.150209 29 C 7.788307 8.124613 7.982618 8.086232 8.024917 30 C 6.478018 6.914582 6.868538 6.946099 6.785670 31 C 10.000016 10.285067 10.206635 10.434498 10.433766 32 H 5.545713 6.157804 6.828685 6.428673 5.618146 33 H 5.553928 6.156162 6.029431 4.912722 3.902467 34 H 1.082992 2.110124 3.400657 3.841399 3.432879 35 H 3.304100 2.190414 1.088580 2.162401 3.331268 36 H 3.477818 4.390783 4.381900 3.705889 2.727290 37 H 5.538362 6.341811 7.176435 7.585379 7.140459 38 H 7.186274 7.809737 8.357226 8.746092 8.445502 39 H 9.207741 9.656166 9.958784 10.339618 10.193545 40 H 8.290093 8.542108 8.219988 8.236921 8.247811 41 H 5.937962 6.355091 6.159723 6.095531 5.929597 42 H 4.315861 5.255299 5.274304 4.259278 2.957968 43 H 4.670353 5.864535 6.283189 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216920 1.368213 0.000000 25 C 4.865848 3.587777 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020356 2.507293 1.401414 27 C 7.285572 5.975172 4.404367 3.778523 2.422130 28 C 7.450724 6.306158 5.207656 4.267522 2.792413 29 C 6.488378 5.517934 4.955660 3.765173 2.422315 30 C 5.126483 4.131561 3.774694 2.485959 1.400768 31 C 8.831542 7.726782 6.621465 5.705473 4.230375 32 H 6.297642 7.325575 9.051970 9.463354 10.891976 33 H 5.004934 6.456844 8.791464 8.601510 9.775709 34 H 2.958619 3.054625 4.257742 4.665076 6.008789 35 H 4.881442 5.285959 6.701768 6.299175 7.006492 36 H 1.085500 2.132662 4.487573 3.914679 4.948967 37 H 4.931527 3.482881 1.080120 2.213029 2.945839 38 H 6.297997 4.843433 2.718706 2.735254 2.162814 39 H 8.230946 6.870039 5.065433 4.654237 3.406310 40 H 6.949554 6.155362 5.899269 4.635135 3.406676 41 H 4.469093 3.733144 4.042995 2.677173 2.147306 42 H 2.751396 4.143586 6.477052 6.201664 7.348384 43 H 3.087495 4.117193 6.093031 6.141311 7.420396 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407707 1.386855 0.000000 31 C 3.721605 2.455545 1.437963 2.455475 3.722582 32 H 11.915386 13.234803 13.615351 12.741326 11.366266 33 H 11.059130 12.181241 12.161602 11.016060 9.766810 34 H 6.927177 8.206827 8.663620 7.960976 6.633926 35 H 8.110485 8.966366 8.854858 7.865041 6.878360 36 H 6.272562 7.336757 7.316370 6.227202 4.935574 37 H 2.908944 4.244445 5.283736 5.315013 4.317024 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614902 9.729819 9.748715 8.658175 7.388915 43 H 8.522222 9.738179 9.983102 9.070140 7.753279 31 32 33 34 35 31 C 0.000000 32 H 15.027812 0.000000 33 H 13.451925 4.168890 0.000000 34 H 10.059742 5.528456 6.130675 0.000000 35 H 9.979444 7.858432 7.020314 4.186049 0.000000 36 H 8.635566 6.863328 4.858882 3.969632 5.129949 37 H 6.625985 9.746442 9.768511 4.952068 7.498964 38 H 4.586306 11.770612 11.274535 6.811271 8.469449 39 H 2.674191 14.048494 13.162283 8.984366 9.874798 40 H 2.674183 13.215455 11.196638 8.582926 8.040327 41 H 4.599892 10.737926 8.881073 6.244566 6.212721 42 H 11.057350 5.194255 2.568148 4.799898 6.247827 43 H 11.345572 4.809568 3.514788 4.755985 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625604 2.241459 0.000000 39 H 8.337744 4.694553 2.459381 0.000000 40 H 6.546635 6.338028 4.959174 4.301958 0.000000 41 H 4.127748 4.792343 4.296570 4.958215 2.482337 42 H 2.485850 7.482599 8.848772 10.700293 8.921498 43 H 3.241824 6.968933 8.558044 10.611091 9.505136 41 42 43 41 H 0.000000 42 H 6.566601 0.000000 43 H 7.119063 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277581 0.0637771 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3788661481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000030 0.000031 -0.000020 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2490 1413. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2913 1769. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 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 -0.000000031 -0.000000101 -0.000001117 2 9 -0.000000047 0.000001222 -0.000000144 3 9 0.000000080 0.000001127 0.000001107 4 8 -0.000000009 0.000001139 -0.000000965 5 1 0.000000104 0.000001205 -0.000000872 6 7 0.000000335 0.000002593 -0.000000160 7 7 0.000000370 0.000002084 -0.000000544 8 7 -0.000000420 0.000001891 -0.000000587 9 7 0.000000040 -0.000000846 -0.000000121 10 7 -0.000000449 -0.000003843 0.000000482 11 6 -0.000000090 0.000001888 -0.000000122 12 6 0.000000859 0.000001928 0.000001415 13 6 -0.000000051 0.000000996 0.000000249 14 6 0.000000581 0.000000308 -0.000000584 15 6 0.000000236 0.000000847 0.000000497 16 6 0.000000099 0.000001072 -0.000000046 17 6 0.000000398 0.000001837 0.000000300 18 6 0.000000144 0.000000512 0.000000959 19 6 0.000000198 0.000001653 0.000000761 20 6 0.000000557 0.000001269 0.000000767 21 6 -0.000000516 0.000000235 -0.000000049 22 6 0.000000252 -0.000000108 -0.000000239 23 6 -0.000000211 -0.000000625 -0.000000811 24 6 -0.000000294 -0.000001174 -0.000000409 25 6 -0.000000207 -0.000001549 -0.000000023 26 6 -0.000000232 -0.000002002 -0.000000912 27 6 -0.000000348 -0.000002179 -0.000000153 28 6 -0.000000393 -0.000003167 -0.000000076 29 6 -0.000000312 -0.000002173 0.000000868 30 6 -0.000000203 -0.000002138 0.000000280 31 6 -0.000000404 -0.000002970 0.000000887 32 1 0.000000380 0.000002898 -0.000000887 33 1 0.000000197 0.000002065 0.000000734 34 1 0.000000089 0.000000954 -0.000000614 35 1 0.000000346 0.000001292 0.000001145 36 1 0.000000026 0.000000175 0.000000411 37 1 -0.000000287 -0.000001216 -0.000001497 38 1 -0.000000362 -0.000001953 -0.000001081 39 1 -0.000000465 -0.000002922 -0.000000685 40 1 -0.000000241 -0.000002451 0.000001083 41 1 -0.000000118 -0.000001353 0.000000697 42 1 0.000000117 0.000000827 0.000000417 43 1 0.000000283 0.000000751 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000130 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 31 32 DE= -3.10D-10 DEPred=-3.13D-10 R= 9.90D-01 Trust test= 9.90D-01 RLast= 2.61D-04 DXMaxT set to 1.64D-01 ITU= 0 -1 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 --- 0.00015 0.00188 0.00309 0.00839 0.00869 Eigenvalues --- 0.01286 0.01485 0.01504 0.01675 0.01783 Eigenvalues --- 0.01795 0.01880 0.01906 0.02007 0.02075 Eigenvalues --- 0.02096 0.02144 0.02153 0.02156 0.02181 Eigenvalues --- 0.02184 0.02205 0.02213 0.02231 0.02377 Eigenvalues --- 0.02427 0.02453 0.02517 0.02568 0.02589 Eigenvalues --- 0.02814 0.03289 0.04405 0.04837 0.05674 Eigenvalues --- 0.05809 0.05955 0.06539 0.06729 0.07109 Eigenvalues --- 0.07941 0.08555 0.09176 0.10336 0.12680 Eigenvalues --- 0.13093 0.14551 0.15780 0.15869 0.15958 Eigenvalues --- 0.15999 0.16004 0.16007 0.16015 0.16075 Eigenvalues --- 0.16400 0.16908 0.17912 0.19522 0.20869 Eigenvalues --- 0.22014 0.22404 0.22754 0.22868 0.23821 Eigenvalues --- 0.23882 0.24175 0.24404 0.24683 0.24959 Eigenvalues --- 0.25181 0.25615 0.26071 0.27116 0.27859 Eigenvalues --- 0.29716 0.29886 0.30993 0.31198 0.32603 Eigenvalues --- 0.33109 0.33684 0.34321 0.34613 0.34956 Eigenvalues --- 0.34988 0.35135 0.35252 0.35295 0.35422 Eigenvalues --- 0.35429 0.35448 0.35564 0.35659 0.35934 Eigenvalues --- 0.36009 0.36168 0.37317 0.40001 0.41941 Eigenvalues --- 0.42488 0.43755 0.45755 0.45874 0.46535 Eigenvalues --- 0.46614 0.47781 0.48341 0.48896 0.50167 Eigenvalues --- 0.50581 0.51164 0.51975 0.52253 0.53591 Eigenvalues --- 0.55047 0.56400 0.56973 0.58625 0.61542 Eigenvalues --- 0.64492 0.66683 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.50726069D-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= 1.47094261D-04 Quartic linear search produced a step of -0.03259. Iteration 1 RMS(Cart)= 0.00028749 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 3.29517 -0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74942 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94949 -0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 0.00000 -0.00000 0.00000 0.00000 2.78143 R25 2.98058 0.00000 0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 -0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74588 -0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 -0.00000 -0.00000 2.51841 R32 2.79268 -0.00000 -0.00000 0.00000 0.00000 2.79268 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58555 0.00000 0.00000 0.00000 0.00000 2.58555 R35 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78776 -0.00000 0.00000 0.00000 0.00000 2.78776 R37 2.64829 -0.00000 0.00000 0.00000 0.00000 2.64829 R38 2.64707 -0.00000 0.00000 0.00000 0.00000 2.64707 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04938 0.00000 -0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71736 0.00000 -0.00000 0.00000 0.00000 2.71736 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 2.04728 0.00000 -0.00000 -0.00000 -0.00000 2.04728 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 0.00000 -0.00000 0.00000 0.00000 1.79477 A4 1.79498 0.00000 -0.00000 0.00000 0.00000 1.79498 A5 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91217 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A7 2.27355 -0.00000 0.00000 -0.00000 -0.00000 2.27355 A8 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 A9 1.99861 -0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15960 -0.00000 -0.00000 -0.00000 -0.00000 2.15959 A11 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A16 1.88816 0.00000 0.00000 0.00000 0.00000 1.88816 A17 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A18 1.96310 0.00000 -0.00000 0.00000 0.00000 1.96310 A19 1.87329 0.00000 0.00000 0.00000 0.00000 1.87329 A20 1.91045 -0.00000 0.00000 -0.00000 -0.00000 1.91045 A21 1.97947 0.00000 0.00000 -0.00000 -0.00000 1.97947 A22 2.00587 -0.00000 0.00000 -0.00000 -0.00000 2.00587 A23 2.00199 0.00000 -0.00000 0.00000 0.00000 2.00199 A24 2.11739 -0.00000 -0.00000 0.00000 0.00000 2.11739 A25 2.10846 -0.00000 -0.00000 0.00000 -0.00000 2.10846 A26 2.03204 -0.00000 -0.00000 -0.00000 -0.00000 2.03204 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94745 0.00000 -0.00000 0.00000 0.00000 1.94745 A29 2.07653 -0.00000 -0.00000 -0.00001 -0.00001 2.07653 A30 2.10658 0.00000 -0.00000 0.00001 0.00001 2.10658 A31 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A32 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A33 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10971 -0.00000 0.00000 -0.00000 -0.00000 2.10971 A35 2.07427 0.00000 -0.00000 0.00000 0.00000 2.07427 A36 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A37 2.01734 0.00000 0.00000 0.00000 0.00000 2.01734 A38 2.06535 0.00000 -0.00000 0.00000 0.00000 2.06535 A39 2.18098 -0.00000 0.00000 -0.00000 -0.00000 2.18098 A40 2.15369 -0.00000 -0.00000 0.00000 0.00000 2.15369 A41 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 A42 2.12913 0.00000 -0.00000 0.00000 0.00000 2.12913 A43 2.08476 0.00000 0.00000 -0.00000 -0.00000 2.08476 A44 2.18384 0.00000 -0.00000 0.00000 -0.00000 2.18384 A45 2.03217 -0.00000 0.00000 -0.00000 -0.00000 2.03217 A46 2.12855 0.00000 0.00000 -0.00001 -0.00001 2.12854 A47 1.93514 -0.00000 0.00000 0.00000 0.00000 1.93514 A48 1.94943 0.00000 -0.00000 0.00000 0.00000 1.94944 A49 1.99287 -0.00000 0.00000 -0.00000 -0.00000 1.99287 A50 2.19239 -0.00000 -0.00000 -0.00000 -0.00000 2.19239 A51 2.09786 0.00000 -0.00000 0.00000 0.00000 2.09786 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10010 -0.00000 -0.00000 -0.00001 -0.00001 2.10009 A54 2.25094 0.00000 -0.00000 0.00001 0.00001 2.25095 A55 1.99652 -0.00000 -0.00000 -0.00000 -0.00000 1.99651 A56 2.07841 -0.00000 0.00000 -0.00001 -0.00001 2.07840 A57 2.20825 0.00000 0.00000 0.00001 0.00001 2.20826 A58 2.11657 0.00000 0.00000 0.00001 0.00001 2.11657 A59 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A60 2.07916 0.00000 -0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10120 -0.00000 0.00000 0.00001 0.00001 2.10121 A63 2.07536 0.00000 -0.00000 -0.00001 -0.00001 2.07535 A64 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A65 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A66 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09378 A67 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08733 A71 2.09332 0.00000 -0.00000 0.00000 0.00000 2.09332 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A74 2.07831 0.00000 -0.00000 -0.00000 -0.00000 2.07830 A75 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A76 3.14167 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14162 -0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00863 0.00000 -0.00000 0.00000 0.00000 0.00863 D2 3.13769 0.00000 0.00000 0.00001 0.00001 3.13769 D3 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-0.00000 -0.00001 -0.00001 -2.98115 D22 1.22507 0.00000 -0.00000 -0.00001 -0.00001 1.22506 D23 2.30557 0.00000 -0.00000 0.00001 0.00001 2.30558 D24 0.15234 0.00000 -0.00000 0.00001 0.00001 0.15235 D25 -1.92463 0.00000 -0.00000 0.00001 0.00001 -1.92462 D26 -0.00553 -0.00000 0.00000 -0.00001 -0.00001 -0.00554 D27 -3.13533 -0.00000 -0.00000 -0.00001 -0.00001 -3.13535 D28 -0.00181 -0.00000 0.00000 0.00002 0.00002 -0.00179 D29 -3.13779 -0.00000 0.00000 -0.00001 -0.00001 -3.13780 D30 1.20761 0.00000 -0.00000 -0.00000 -0.00000 1.20761 D31 -1.29236 0.00000 -0.00000 0.00000 0.00000 -1.29236 D32 -2.59642 0.00000 -0.00000 0.00000 0.00000 -2.59642 D33 -2.96661 -0.00000 -0.00000 -0.00000 -0.00000 -2.96662 D34 0.81660 -0.00000 -0.00000 0.00000 0.00000 0.81660 D35 -0.48746 0.00000 -0.00000 0.00000 0.00000 -0.48746 D36 -0.86432 0.00000 -0.00000 -0.00000 -0.00000 -0.86432 D37 2.91889 0.00000 -0.00000 0.00000 0.00000 2.91890 D38 1.61483 0.00000 -0.00000 0.00000 0.00000 1.61483 D39 -0.03999 0.00000 0.00000 0.00001 0.00001 -0.03998 D40 -2.56018 0.00000 -0.00000 0.00002 0.00002 -2.56016 D41 2.45104 0.00000 0.00000 0.00001 0.00001 2.45105 D42 -0.06914 0.00000 -0.00000 0.00001 0.00001 -0.06913 D43 0.07405 0.00000 -0.00000 -0.00001 -0.00001 0.07404 D44 2.66935 0.00000 -0.00000 0.00000 0.00000 2.66935 D45 -2.39720 0.00000 -0.00000 -0.00001 -0.00001 -2.39721 D46 0.19810 -0.00000 -0.00000 0.00000 -0.00000 0.19810 D47 -2.87044 0.00000 -0.00000 0.00001 0.00001 -2.87043 D48 0.28622 0.00000 -0.00000 0.00001 0.00001 0.28623 D49 -0.28142 -0.00000 0.00000 0.00000 0.00000 -0.28142 D50 2.87523 -0.00000 -0.00000 0.00000 0.00000 2.87524 D51 2.29893 0.00000 -0.00000 0.00001 0.00001 2.29893 D52 -0.82761 0.00000 -0.00000 0.00001 0.00001 -0.82759 D53 0.06281 -0.00000 0.00000 -0.00002 -0.00001 0.06279 D54 3.06690 -0.00000 0.00000 -0.00002 -0.00002 3.06688 D55 -2.48362 0.00000 0.00000 -0.00001 -0.00001 -2.48363 D56 0.52047 -0.00000 0.00000 -0.00001 -0.00001 0.52046 D57 1.23018 -0.00000 0.00000 -0.00001 -0.00001 1.23017 D58 -2.04891 -0.00000 0.00000 -0.00001 -0.00001 -2.04892 D59 -0.20629 0.00000 0.00000 -0.00000 -0.00000 -0.20629 D60 -2.55838 -0.00000 0.00000 -0.00000 -0.00000 -2.55839 D61 2.32197 0.00000 -0.00000 0.00001 0.00001 2.32198 D62 -0.03012 0.00000 -0.00000 0.00001 0.00001 -0.03011 D63 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D64 -0.20993 0.00000 0.00000 -0.00000 -0.00000 -0.20993 D65 -0.02275 0.00000 0.00000 -0.00000 -0.00000 -0.02275 D66 2.91649 0.00000 0.00000 -0.00000 -0.00000 2.91649 D67 -2.83357 0.00000 -0.00000 0.00001 0.00001 -2.83356 D68 0.50843 0.00000 -0.00000 0.00001 0.00001 0.50844 D69 0.50625 0.00000 -0.00000 0.00001 0.00001 0.50626 D70 -2.43494 0.00000 -0.00000 0.00001 0.00001 -2.43493 D71 -0.27050 -0.00000 0.00000 -0.00002 -0.00002 -0.27052 D72 2.65563 -0.00000 0.00000 -0.00002 -0.00002 2.65562 D73 2.74631 -0.00000 -0.00000 0.00002 0.00002 2.74632 D74 -0.25220 0.00000 -0.00000 0.00002 0.00002 -0.25218 D75 -0.11334 -0.00000 -0.00000 0.00007 0.00007 -0.11327 D76 3.01503 -0.00000 -0.00000 0.00007 0.00007 3.01509 D77 1.20617 -0.00000 -0.00000 0.00006 0.00006 1.20623 D78 -1.94865 -0.00000 -0.00000 0.00007 0.00006 -1.94859 D79 -2.73057 -0.00000 -0.00000 0.00006 0.00006 -2.73051 D80 0.39780 -0.00000 -0.00000 0.00006 0.00006 0.39786 D81 0.00826 0.00000 -0.00000 -0.00001 -0.00001 0.00825 D82 -3.13943 0.00000 -0.00000 0.00001 0.00001 -3.13942 D83 -3.13208 -0.00000 -0.00000 -0.00006 -0.00006 -3.13215 D84 0.00341 0.00000 -0.00000 -0.00004 -0.00004 0.00338 D85 -3.05706 -0.00000 -0.00000 -0.00051 -0.00051 -3.05757 D86 0.08584 -0.00000 -0.00000 -0.00050 -0.00051 0.08533 D87 0.09089 -0.00000 -0.00000 -0.00053 -0.00054 0.09035 D88 -3.04940 -0.00000 -0.00000 -0.00053 -0.00053 -3.04993 D89 -3.13528 -0.00000 -0.00000 -0.00003 -0.00003 -3.13531 D90 0.01217 -0.00000 -0.00000 -0.00006 -0.00006 0.01210 D91 0.00501 -0.00000 -0.00000 -0.00003 -0.00003 0.00498 D92 -3.13073 -0.00000 -0.00000 -0.00006 -0.00006 -3.13079 D93 3.13641 0.00000 -0.00000 0.00002 0.00002 3.13644 D94 -0.00405 0.00000 -0.00000 0.00002 0.00002 -0.00403 D95 -0.00390 0.00000 0.00000 0.00002 0.00002 -0.00388 D96 3.13882 0.00000 0.00000 0.00002 0.00002 3.13884 D97 -0.00256 -0.00000 0.00000 0.00001 0.00001 -0.00254 D98 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D99 3.13327 -0.00000 0.00000 0.00005 0.00005 3.13332 D100 -0.00552 0.00000 0.00000 0.00003 0.00003 -0.00549 D101 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D102 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D103 3.13774 0.00000 0.00000 0.00002 0.00002 3.13776 D104 -0.00223 0.00000 0.00000 0.00002 0.00002 -0.00222 D105 0.00215 -0.00000 -0.00000 -0.00001 -0.00001 0.00214 D106 -3.14062 -0.00000 -0.00000 -0.00001 -0.00001 -3.14062 D107 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00001 -0.00001 -3.14006 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001662 0.000006 NO RMS Displacement 0.000287 0.000004 NO Predicted change in Energy=-1.074922D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645344 5.301553 7.296184 2 9 0 -1.111941 7.922318 3.842517 3 9 0 3.888774 9.620165 3.882893 4 8 0 3.114736 5.624687 4.903580 5 1 0 3.257013 5.387665 3.965527 6 7 0 5.256933 7.456430 0.950377 7 7 0 4.349969 6.052650 2.458181 8 7 0 4.951435 7.088169 3.082259 9 7 0 2.054031 7.542720 8.479272 10 7 0 -0.390270 9.412855 15.447007 11 6 0 4.556421 6.319450 1.181146 12 6 0 5.483691 7.914299 2.169894 13 6 0 4.939340 7.173559 4.534633 14 6 0 3.539455 6.927145 5.063139 15 6 0 2.419429 8.005643 4.927171 16 6 0 1.063421 7.509800 4.594858 17 6 0 0.117115 8.360839 4.154875 18 6 0 0.345877 9.792140 4.256912 19 6 0 1.633580 10.180285 4.202917 20 6 0 2.659027 9.344704 4.365109 21 6 0 3.075079 7.578004 6.296468 22 6 0 2.295587 6.918061 7.364564 23 6 0 1.007806 5.523069 8.871762 24 6 0 1.323261 6.765172 9.351007 25 6 0 0.953174 7.318316 10.667573 26 6 0 0.298078 6.535213 11.627552 27 6 0 -0.050686 7.069044 12.857743 28 6 0 0.258066 8.404387 13.144438 29 6 0 0.915621 9.196361 12.197002 30 6 0 1.258712 8.651815 10.968538 31 6 0 -0.101092 8.962956 14.419878 32 1 0 4.188661 5.671993 0.398387 33 1 0 6.011211 8.818293 2.437692 34 1 0 0.834174 6.458992 4.721824 35 1 0 -0.485312 10.428189 4.556203 36 1 0 3.702371 8.371898 6.689596 37 1 0 0.443244 4.734635 9.347474 38 1 0 0.060626 5.497600 11.419990 39 1 0 -0.557156 6.459562 13.597487 40 1 0 1.152484 10.229348 12.425873 41 1 0 1.767448 9.255739 10.226807 42 1 0 5.325791 8.148578 4.820351 43 1 0 5.584472 6.391698 4.944335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137980 0.000000 3 F 5.944236 5.281237 0.000000 4 O 2.826319 4.926435 4.195806 0.000000 5 H 3.701104 5.052460 4.280187 0.977940 0.000000 6 N 7.612906 7.010285 3.892719 4.855112 4.167805 7 N 5.593336 5.936708 3.869065 2.772892 1.977080 8 N 5.646184 6.167522 2.860292 2.971945 2.557917 9 N 2.567012 5.627341 5.367380 4.193986 5.144446 10 N 9.353205 11.722060 12.332151 11.738788 12.701544 11 C 6.848662 6.463931 4.317396 4.051872 3.210834 12 C 6.916516 6.804417 2.896222 4.281041 3.816578 13 C 4.688387 6.136584 2.741229 2.421633 2.518635 14 C 3.349133 4.910781 2.960974 1.379218 1.911681 15 C 3.677436 3.695131 2.419953 2.480516 2.912064 16 C 3.537251 2.338458 3.597660 2.803008 3.116306 17 C 4.643548 1.341807 3.985635 4.127084 4.328346 18 C 5.575945 2.406905 3.566733 5.045040 5.287629 19 C 5.776717 3.572980 2.345645 4.841304 5.065678 20 C 5.095667 4.064048 1.349329 3.786311 4.021866 21 C 2.868066 4.865343 3.264639 2.399408 3.203743 22 C 1.743729 5.002459 4.686325 2.898321 3.849663 23 C 1.714051 5.961797 7.069299 4.493990 5.398927 24 C 2.543269 6.132916 6.680802 4.928457 5.885603 25 C 3.989072 7.156179 7.742618 6.384696 7.345237 26 C 4.700829 8.032371 9.076882 7.346729 8.293298 27 C 6.077128 9.117491 10.127957 8.681865 9.635322 28 C 6.764185 9.414618 10.021795 9.154181 10.116655 29 C 6.302384 8.690893 8.839891 8.413499 9.367255 30 C 4.985972 7.545351 7.619796 7.027947 7.980604 31 C 8.197739 10.676389 11.286231 10.585155 11.547858 32 H 7.361066 6.709872 5.274446 4.631665 3.697742 33 H 7.418437 7.315436 2.690045 4.966820 4.657155 34 H 2.936833 2.588796 4.475199 2.435172 2.754973 35 H 6.191089 2.679814 4.498764 6.012873 6.305614 36 H 3.745173 5.611201 3.077418 3.329014 4.065039 37 H 2.444224 6.548623 8.099489 5.260917 6.108117 38 H 4.422165 8.041907 9.405216 7.197731 8.111597 39 H 6.774836 9.879619 11.141322 9.474377 10.414965 40 H 7.130202 9.171914 8.991156 9.035387 9.972381 41 H 4.923316 7.129379 6.699110 6.583044 7.508956 42 H 5.270767 6.515501 2.260402 3.356445 3.554322 43 H 4.715542 6.956921 3.798033 2.586420 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250923 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182316 6.614013 6.142420 0.000000 10 N 15.680268 14.229211 13.668394 7.617174 0.000000 11 C 1.355248 1.320842 2.088347 7.811593 15.412777 12 C 1.322228 2.198675 1.340968 7.190889 14.595575 13 C 3.609401 2.432169 1.454933 4.901169 12.349053 14 C 4.488284 2.864870 2.437930 3.775630 11.377443 15 C 4.916091 3.692841 3.264431 3.600727 10.979144 16 C 5.556135 4.182113 4.193135 4.008873 11.113234 17 C 6.124091 5.111121 5.112812 4.808469 11.352376 18 C 6.364526 5.766452 5.468312 5.079962 11.220695 19 C 5.579166 5.240252 4.671747 5.041898 11.450523 20 C 4.687759 4.163325 3.463060 4.532054 11.493970 21 C 5.775462 4.322556 3.753903 2.410066 9.955285 22 C 7.085281 5.389064 5.041885 1.300432 8.874892 23 C 9.194635 7.251519 7.177750 2.308165 7.766525 24 C 9.301731 7.561725 7.250185 1.377871 6.863500 25 C 10.628514 8.974087 8.577648 2.459858 5.388407 26 C 11.808512 10.036337 9.745847 3.743008 4.831447 27 C 13.042480 11.337977 10.980969 4.881108 3.508996 28 C 13.212964 11.682056 11.180680 5.072646 2.595991 29 C 12.180350 10.794549 10.188760 4.225166 3.509238 30 C 10.852570 9.420069 8.847293 2.838850 4.832702 31 C 14.574138 13.090607 12.553265 6.477069 1.158028 32 H 2.151770 2.100874 3.128985 8.564868 16.168538 33 H 2.153071 3.226287 2.128831 7.333966 14.511194 34 H 5.897415 4.201191 4.476145 4.096454 11.191699 35 H 7.403156 6.850326 6.548775 5.492237 10.938444 36 H 6.016094 4.868589 4.027531 2.570506 9.722425 37 H 10.054402 8.028824 8.069438 3.351678 7.732062 38 H 11.851220 9.950907 9.796310 4.099268 5.634660 39 H 13.955170 12.179063 11.887378 5.847021 3.488627 40 H 12.498903 11.270474 10.564192 4.858643 3.489127 41 H 10.073042 8.790946 8.116693 2.463827 5.650745 42 H 3.931986 3.305297 2.070163 4.945622 12.132501 43 H 4.146401 2.796411 2.086418 5.126855 12.455162 11 12 13 14 15 11 C 0.000000 12 C 2.093083 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622898 1.516482 0.000000 15 C 4.630624 4.123180 2.682611 1.560802 0.000000 16 C 5.027068 5.057950 3.890943 2.586410 1.481571 17 C 5.719945 5.739310 4.980733 3.820057 2.454232 18 C 6.264870 5.854832 5.294715 4.365449 2.817879 19 C 5.707902 4.908281 4.480902 3.867203 2.423049 20 C 4.784337 3.852758 3.153163 2.665894 1.471871 21 C 5.472189 4.789897 2.596749 1.469817 1.577253 22 C 6.610927 6.175847 3.881136 2.616074 2.671901 23 C 8.507200 8.406340 6.082085 4.783961 4.869872 24 C 8.797648 8.378427 6.036577 4.829447 4.723418 25 C 10.196735 9.648384 7.315970 6.184783 5.964439 26 C 11.283060 10.873810 8.500488 7.331552 7.180349 27 C 12.574985 12.065401 9.704919 8.582838 8.358987 28 C 12.881893 12.165030 9.877146 8.846307 8.506114 29 C 11.953289 11.092963 8.887854 7.932581 7.518623 30 C 10.588099 9.788284 7.558267 6.561250 6.185703 31 C 14.280916 13.503761 11.239482 10.244348 9.868179 32 H 1.080352 3.137400 4.463939 4.874094 5.393143 33 H 3.152704 1.080370 2.872494 4.071731 4.445088 34 H 5.139163 5.499843 4.171095 2.766624 2.224260 35 H 7.327470 6.902398 6.326131 5.358455 3.800508 36 H 5.940115 4.879570 2.758618 2.181562 2.210480 37 H 9.280020 9.329202 7.023294 5.722686 5.843276 38 H 11.212561 10.991557 8.603419 7.386163 7.349213 39 H 13.428843 13.007612 10.623398 9.478183 9.296494 40 H 12.382163 11.371187 9.270911 8.414988 7.923417 41 H 9.910809 8.973503 6.840849 5.935135 5.483973 42 H 4.145052 2.665472 1.087033 2.177577 2.911835 43 H 3.901756 3.166385 1.093324 2.117290 3.552832 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416228 1.453054 0.000000 19 C 2.758657 2.369041 1.346013 0.000000 20 C 2.442462 2.733772 2.358511 1.332683 0.000000 21 C 2.635697 3.734810 4.063341 3.637683 2.650373 22 C 3.088634 4.138775 4.660387 4.590900 3.875231 23 C 4.716153 5.576316 6.321390 6.624150 6.135255 24 C 4.821093 5.567830 6.005633 6.185638 5.770393 25 C 6.076733 6.648390 6.898202 7.102506 6.836464 26 C 7.141033 7.694581 8.058300 8.378265 8.136978 27 C 8.349298 8.799819 9.030328 9.350005 9.200327 28 C 8.633898 8.990774 8.995649 9.219363 9.150161 29 C 7.788384 8.124748 7.982769 8.086344 8.024963 30 C 6.478127 6.914761 6.868736 6.946248 6.785739 31 C 9.999938 10.284962 10.206527 10.434426 10.433713 32 H 5.545722 6.157806 6.828676 6.428653 5.618137 33 H 5.553931 6.156164 6.029424 4.912708 3.902458 34 H 1.082992 2.110125 3.400656 3.841398 3.432881 35 H 3.304098 2.190415 1.088580 2.162399 3.331265 36 H 3.477815 4.390785 4.381906 3.705905 2.727299 37 H 5.538367 6.341830 7.176466 7.585411 7.140476 38 H 7.185887 7.809176 8.356682 8.745734 8.445309 39 H 9.207420 9.655694 9.958308 10.339296 10.193365 40 H 8.290275 8.542407 8.220322 8.237163 8.247920 41 H 5.938249 6.355534 6.160214 6.095896 5.929784 42 H 4.315865 5.255304 5.274307 4.259282 2.957971 43 H 4.670353 5.864534 6.283188 5.523825 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889540 2.424052 0.000000 24 C 3.613831 2.216923 1.368214 0.000000 25 C 4.865848 3.587777 2.539849 1.475221 0.000000 26 C 6.100788 4.723313 3.020353 2.507297 1.401414 27 C 7.285588 5.975183 4.404372 3.778528 2.422131 28 C 7.450716 6.306156 5.207674 4.267527 2.792416 29 C 6.488347 5.517918 4.955684 3.765175 2.422317 30 C 5.126451 4.131542 3.774716 2.485959 1.400769 31 C 8.831531 7.726779 6.621485 5.705479 4.230379 32 H 6.297643 7.325574 9.051967 9.463348 10.891966 33 H 5.004931 6.456842 8.791463 8.601518 9.775715 34 H 2.958606 3.054595 4.257709 4.665007 6.008704 35 H 4.881440 5.285952 6.701765 6.299109 7.006382 36 H 1.085500 2.132666 4.487578 3.914695 4.948981 37 H 4.931525 3.482880 1.080120 2.213035 2.945861 38 H 6.298054 4.843474 2.718688 2.735265 2.162817 39 H 8.230974 6.870058 5.065432 4.654241 3.406311 40 H 6.949503 6.155335 5.899297 4.635135 3.406677 41 H 4.469033 3.733109 4.043022 2.677172 2.147306 42 H 2.751396 4.143589 6.477054 6.201685 7.348409 43 H 3.087497 4.117199 6.093035 6.141348 7.420444 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407562 1.400237 0.000000 29 C 2.790581 2.428129 1.399013 0.000000 30 C 2.416013 2.790840 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722583 32 H 11.915366 13.234779 13.615336 12.741322 11.366267 33 H 11.059199 12.181295 12.161596 11.015993 9.766744 34 H 6.926925 8.206602 8.663538 7.961037 6.634014 35 H 8.110052 8.965954 8.854726 7.865229 6.878602 36 H 6.272642 7.336819 7.316371 6.227137 4.935501 37 H 2.908937 4.244458 5.283778 5.315068 4.317074 38 H 1.084484 2.132829 3.385574 3.874996 3.404158 39 H 2.148904 1.084067 2.156892 3.408886 3.874884 40 H 3.874785 3.409055 2.155645 1.084227 2.150284 41 H 3.394465 3.874155 3.393465 2.147278 1.083375 42 H 8.615035 9.729932 9.748728 8.658085 7.388815 43 H 8.522438 9.738369 9.983146 9.070032 7.753151 31 32 33 34 35 31 C 0.000000 32 H 15.027795 0.000000 33 H 13.451913 4.168892 0.000000 34 H 10.059662 5.528477 6.130684 0.000000 35 H 9.979309 7.858426 7.020304 4.186048 0.000000 36 H 8.635562 6.863328 4.858879 3.969621 5.129950 37 H 6.626030 9.746432 9.768501 4.952057 7.499003 38 H 4.586302 11.770591 11.274668 6.810879 8.468785 39 H 2.674192 14.048462 13.162374 8.984052 9.874208 40 H 2.674184 13.215456 11.196520 8.583081 8.040747 41 H 4.599892 10.737940 8.880946 6.244808 6.213318 42 H 11.057359 5.194257 2.568148 4.799900 6.247825 43 H 11.345612 4.809565 3.514788 4.755983 7.299739 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625747 2.241391 0.000000 39 H 8.337839 4.694548 2.459373 0.000000 40 H 6.546519 6.338093 4.959172 4.301958 0.000000 41 H 4.127586 4.792402 4.296572 4.958213 2.482335 42 H 2.485848 7.482587 8.849004 10.700465 8.921326 43 H 3.241825 6.968910 8.558411 10.611373 9.504919 41 42 43 41 H 0.000000 42 H 6.566382 0.000000 43 H 7.118772 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277592 0.0637772 0.0619010 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3805397813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000434 -0.000311 0.000208 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2015 765. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000129 -0.000000135 -0.000001648 2 9 0.000000113 0.000001509 0.000000055 3 9 0.000000225 0.000001219 0.000000902 4 8 0.000000076 0.000000935 0.000000120 5 1 0.000000259 0.000001362 -0.000001003 6 7 0.000000581 0.000002585 -0.000000171 7 7 -0.000000130 0.000001797 -0.000000133 8 7 0.000000319 0.000001121 -0.000000131 9 7 -0.000000089 -0.000000455 0.000000377 10 7 -0.000000461 -0.000003654 0.000000759 11 6 0.000001114 0.000003573 -0.000000237 12 6 -0.000000221 0.000001700 -0.000000533 13 6 0.000000132 0.000000992 0.000000022 14 6 -0.000000221 -0.000000508 -0.000000264 15 6 0.000000590 0.000002072 -0.000000066 16 6 0.000000144 0.000000769 -0.000000156 17 6 0.000000489 0.000001389 0.000000248 18 6 -0.000000242 0.000001136 0.000000466 19 6 0.000000279 0.000001887 0.000001367 20 6 0.000000246 0.000000281 0.000001265 21 6 -0.000000438 0.000000143 -0.000000142 22 6 0.000000136 -0.000000753 -0.000000089 23 6 -0.000000107 -0.000000795 -0.000000716 24 6 0.000000088 -0.000000885 -0.000000744 25 6 -0.000000239 -0.000001657 -0.000000145 26 6 -0.000000392 -0.000002092 -0.000000516 27 6 -0.000000400 -0.000002780 -0.000000371 28 6 -0.000000387 -0.000002620 0.000000428 29 6 -0.000000156 -0.000002299 0.000000436 30 6 -0.000000142 -0.000001496 0.000000440 31 6 -0.000000472 -0.000003372 0.000000334 32 1 0.000000314 0.000002865 -0.000000537 33 1 0.000000304 0.000001756 0.000000780 34 1 0.000000073 0.000001225 -0.000000672 35 1 0.000000240 0.000001012 0.000001066 36 1 -0.000000156 0.000000070 0.000000499 37 1 -0.000000180 -0.000001013 -0.000001549 38 1 -0.000000320 -0.000001889 -0.000001126 39 1 -0.000000426 -0.000002837 -0.000000634 40 1 -0.000000312 -0.000002400 0.000001138 41 1 -0.000000243 -0.000001545 0.000000753 42 1 0.000000092 0.000000922 0.000000390 43 1 0.000000049 0.000000864 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 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 0.000000768 RMS 0.000000208 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 31 33 DE= 1.02D-10 DEPred=-1.07D-10 R=-9.52D-01 Trust test=-9.52D-01 RLast= 1.07D-03 DXMaxT set to 8.21D-02 ITU= -1 0 -1 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 --- 0.00018 0.00186 0.00289 0.00657 0.00836 Eigenvalues --- 0.01226 0.01473 0.01495 0.01683 0.01781 Eigenvalues --- 0.01795 0.01877 0.01912 0.01987 0.02075 Eigenvalues --- 0.02096 0.02145 0.02154 0.02175 0.02181 Eigenvalues --- 0.02185 0.02205 0.02213 0.02233 0.02359 Eigenvalues --- 0.02420 0.02453 0.02518 0.02573 0.02587 Eigenvalues --- 0.02788 0.03296 0.04443 0.04895 0.05693 Eigenvalues --- 0.05797 0.05947 0.06535 0.06665 0.07122 Eigenvalues --- 0.08026 0.08498 0.09164 0.10209 0.12657 Eigenvalues --- 0.13065 0.14631 0.15761 0.15829 0.15981 Eigenvalues --- 0.15999 0.16005 0.16011 0.16042 0.16082 Eigenvalues --- 0.16391 0.16922 0.17932 0.19584 0.20836 Eigenvalues --- 0.21999 0.22442 0.22754 0.22860 0.23813 Eigenvalues --- 0.23848 0.24167 0.24387 0.24685 0.24943 Eigenvalues --- 0.25224 0.25731 0.26066 0.27315 0.27911 Eigenvalues --- 0.29703 0.30050 0.31026 0.31254 0.32605 Eigenvalues --- 0.33142 0.33770 0.34345 0.34656 0.34981 Eigenvalues --- 0.34988 0.35130 0.35251 0.35300 0.35423 Eigenvalues --- 0.35428 0.35450 0.35569 0.35673 0.35934 Eigenvalues --- 0.36013 0.36237 0.37402 0.40054 0.41956 Eigenvalues --- 0.42490 0.43362 0.45742 0.45779 0.46528 Eigenvalues --- 0.46592 0.47834 0.48154 0.49007 0.50527 Eigenvalues --- 0.50692 0.51156 0.51888 0.52280 0.53680 Eigenvalues --- 0.55072 0.56401 0.56924 0.58645 0.61807 Eigenvalues --- 0.64525 0.66726 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.31300122D-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: 0.47042 0.52958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015116 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 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 0.00000 2.53406 R12 2.74942 0.00000 0.00000 -0.00000 0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 0.00000 0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 0.00000 -0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 -0.00000 0.00000 -0.00000 0.00000 2.74588 R29 2.54360 0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 0.00000 0.00000 0.00000 0.00000 2.51841 R32 2.79268 -0.00000 -0.00000 -0.00000 -0.00000 2.79268 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58555 0.00000 -0.00000 0.00000 -0.00000 2.58555 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78776 0.00000 -0.00000 0.00000 -0.00000 2.78776 R37 2.64829 0.00000 -0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 0.00000 -0.00000 0.00000 -0.00000 2.64707 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04938 -0.00000 0.00000 -0.00000 0.00000 2.04938 R41 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 -0.00000 -0.00000 0.00000 -0.00000 2.71736 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 2.04728 -0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79498 -0.00000 -0.00000 -0.00000 -0.00000 1.79498 A5 1.91217 -0.00000 -0.00000 0.00000 -0.00000 1.91217 A6 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A7 2.27355 -0.00000 0.00000 -0.00000 0.00000 2.27355 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99861 0.00000 0.00000 0.00000 0.00000 1.99861 A10 2.15959 -0.00000 0.00000 -0.00000 0.00000 2.15959 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A13 2.21694 -0.00000 -0.00000 0.00000 0.00000 2.21694 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92414 0.00000 0.00000 -0.00000 0.00000 1.92414 A16 1.88816 -0.00000 -0.00000 -0.00000 -0.00000 1.88816 A17 1.90413 -0.00000 0.00000 -0.00000 0.00000 1.90413 A18 1.96310 -0.00000 -0.00000 -0.00000 -0.00000 1.96310 A19 1.87329 -0.00000 -0.00000 0.00000 -0.00000 1.87329 A20 1.91045 0.00000 0.00000 -0.00000 -0.00000 1.91045 A21 1.97947 0.00000 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0.00001 -0.00001 0.00000 3.06689 D55 -2.48363 0.00000 0.00000 -0.00000 0.00000 -2.48363 D56 0.52046 0.00000 0.00001 -0.00000 0.00000 0.52046 D57 1.23017 0.00000 0.00001 -0.00000 0.00000 1.23017 D58 -2.04892 -0.00000 0.00001 -0.00001 0.00000 -2.04892 D59 -0.20629 0.00000 0.00000 -0.00000 -0.00000 -0.20630 D60 -2.55839 0.00000 0.00000 -0.00000 -0.00000 -2.55839 D61 2.32198 0.00000 -0.00000 0.00000 0.00000 2.32198 D62 -0.03011 0.00000 -0.00000 0.00000 -0.00000 -0.03011 D63 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D64 -0.20993 -0.00000 0.00000 -0.00000 0.00000 -0.20993 D65 -0.02275 0.00000 0.00000 0.00000 0.00000 -0.02275 D66 2.91649 0.00000 0.00000 0.00000 0.00000 2.91649 D67 -2.83356 -0.00000 -0.00000 -0.00000 -0.00001 -2.83356 D68 0.50844 -0.00000 -0.00000 -0.00000 -0.00001 0.50843 D69 0.50626 -0.00000 -0.00000 -0.00000 -0.00001 0.50625 D70 -2.43493 0.00000 -0.00000 -0.00000 -0.00001 -2.43494 D71 -0.27052 0.00000 0.00001 0.00000 0.00001 -0.27051 D72 2.65562 -0.00000 0.00001 0.00000 0.00001 2.65563 D73 2.74632 -0.00000 -0.00001 -0.00000 -0.00001 2.74631 D74 -0.25218 -0.00000 -0.00001 -0.00000 -0.00001 -0.25219 D75 -0.11327 -0.00000 -0.00003 -0.00002 -0.00006 -0.11333 D76 3.01509 -0.00000 -0.00004 -0.00002 -0.00006 3.01504 D77 1.20623 0.00000 -0.00003 -0.00002 -0.00005 1.20618 D78 -1.94859 0.00000 -0.00003 -0.00002 -0.00005 -1.94864 D79 -2.73051 -0.00000 -0.00003 -0.00002 -0.00005 -2.73055 D80 0.39786 -0.00000 -0.00003 -0.00002 -0.00005 0.39781 D81 0.00825 -0.00000 0.00001 0.00000 0.00001 0.00825 D82 -3.13942 -0.00000 -0.00001 0.00000 -0.00000 -3.13942 D83 -3.13215 0.00000 0.00003 -0.00000 0.00003 -3.13211 D84 0.00338 0.00000 0.00002 0.00000 0.00002 0.00340 D85 -3.05757 0.00000 0.00027 -0.00000 0.00027 -3.05730 D86 0.08533 0.00000 0.00027 -0.00000 0.00027 0.08560 D87 0.09035 0.00000 0.00028 -0.00000 0.00028 0.09063 D88 -3.04993 0.00000 0.00028 -0.00000 0.00028 -3.04966 D89 -3.13531 -0.00000 0.00002 -0.00000 0.00001 -3.13530 D90 0.01210 0.00000 0.00003 -0.00000 0.00003 0.01214 D91 0.00498 -0.00000 0.00002 -0.00000 0.00001 0.00500 D92 -3.13079 -0.00000 0.00003 -0.00000 0.00003 -3.13076 D93 3.13644 -0.00000 -0.00001 0.00000 -0.00001 3.13643 D94 -0.00403 0.00000 -0.00001 0.00000 -0.00001 -0.00404 D95 -0.00388 0.00000 -0.00001 0.00000 -0.00001 -0.00389 D96 3.13884 0.00000 -0.00001 0.00000 -0.00001 3.13883 D97 -0.00254 0.00000 -0.00001 0.00000 -0.00001 -0.00255 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13332 0.00000 -0.00003 -0.00000 -0.00003 3.13329 D100 -0.00549 0.00000 -0.00002 0.00000 -0.00002 -0.00550 D101 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D103 3.13776 0.00000 -0.00001 0.00000 -0.00001 3.13775 D104 -0.00222 -0.00000 -0.00001 0.00000 -0.00001 -0.00222 D105 0.00214 -0.00000 0.00001 -0.00000 0.00001 0.00215 D106 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000873 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-1.044104D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645181 5.301612 7.296128 2 9 0 -1.111920 7.922431 3.842413 3 9 0 3.888833 9.620150 3.882908 4 8 0 3.114672 5.624688 4.903580 5 1 0 3.256967 5.387658 3.965531 6 7 0 5.257001 7.456379 0.950414 7 7 0 4.349968 6.052622 2.458201 8 7 0 4.951447 7.088125 3.082290 9 7 0 2.054011 7.542724 8.479274 10 7 0 -0.390195 9.412793 15.447064 11 6 0 4.556455 6.319417 1.181170 12 6 0 5.483742 7.914242 2.169937 13 6 0 4.939323 7.173516 4.534665 14 6 0 3.539421 6.927134 5.063143 15 6 0 2.419426 8.005665 4.927152 16 6 0 1.063413 7.509856 4.594805 17 6 0 0.117140 8.360920 4.154801 18 6 0 0.345933 9.792216 4.256845 19 6 0 1.633648 10.180330 4.202889 20 6 0 2.659069 9.344720 4.365099 21 6 0 3.075038 7.578007 6.296461 22 6 0 2.295518 6.918080 7.364546 23 6 0 1.007674 5.523121 8.871719 24 6 0 1.323211 6.765191 9.350997 25 6 0 0.953165 7.318316 10.667581 26 6 0 0.298323 6.535124 11.627661 27 6 0 -0.050422 7.068939 12.857864 28 6 0 0.258103 8.404353 13.144472 29 6 0 0.915415 9.196414 12.196939 30 6 0 1.258485 8.651884 10.968462 31 6 0 -0.101034 8.962906 14.419924 32 1 0 4.188695 5.671969 0.398404 33 1 0 6.011280 8.818223 2.437746 34 1 0 0.834136 6.459053 4.721760 35 1 0 -0.485250 10.428283 4.556110 36 1 0 3.702342 8.371884 6.689602 37 1 0 0.443049 4.734720 9.347410 38 1 0 0.061073 5.497450 11.420171 39 1 0 -0.556694 6.459389 13.597687 40 1 0 1.152105 10.229455 12.425745 41 1 0 1.767034 9.255873 10.226656 42 1 0 5.325789 8.148527 4.820390 43 1 0 5.584429 6.391641 4.944382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137942 0.000000 3 F 5.944225 5.281233 0.000000 4 O 2.826317 4.926437 4.195810 0.000000 5 H 3.701099 5.052465 4.280195 0.977940 0.000000 6 N 7.612906 7.010279 3.892725 4.855119 4.167813 7 N 5.593338 5.936704 3.869069 2.772898 1.977087 8 N 5.646189 6.167518 2.860296 2.971950 2.557922 9 N 2.567014 5.627413 5.367388 4.193979 5.144443 10 N 9.353199 11.722201 12.332185 11.738778 12.701539 11 C 6.848661 6.463927 4.317401 4.051879 3.210842 12 C 6.916518 6.804410 2.896227 4.281046 3.816584 13 C 4.688398 6.136581 2.741229 2.421635 2.518635 14 C 3.349133 4.910781 2.960976 1.379217 1.911679 15 C 3.677418 3.695131 2.419951 2.480519 2.912069 16 C 3.537222 2.338458 3.597657 2.803010 3.116310 17 C 4.643513 1.341807 3.985631 4.127086 4.328351 18 C 5.575913 2.406904 3.566731 5.045045 5.287638 19 C 5.776690 3.572981 2.345644 4.841309 5.065689 20 C 5.095647 4.064046 1.349329 3.786314 4.021874 21 C 2.868065 4.865347 3.264636 2.399405 3.203742 22 C 1.743728 5.002477 4.686325 2.898316 3.849660 23 C 1.714051 5.961819 7.069298 4.493984 5.398922 24 C 2.543268 6.132990 6.680809 4.928448 5.885597 25 C 3.989070 7.156287 7.742634 6.384685 7.345231 26 C 4.700825 8.032652 9.076913 7.346699 8.293280 27 C 6.077123 9.117762 10.127994 8.681839 9.635306 28 C 6.764179 9.414750 10.021823 9.154171 10.116649 29 C 6.302380 8.690870 8.839903 8.413504 9.367260 30 C 4.985969 7.545297 7.619800 7.027955 7.980610 31 C 8.197732 10.676527 11.286263 10.585145 11.547853 32 H 7.361062 6.709866 5.274450 4.631670 3.697749 33 H 7.418439 7.315430 2.690049 4.966824 4.657160 34 H 2.936807 2.588795 4.475196 2.435174 2.754974 35 H 6.191057 2.679809 4.498764 6.012878 6.305622 36 H 3.745177 5.611204 3.077415 3.329012 4.065037 37 H 2.444227 6.548620 8.099484 5.260917 6.108117 38 H 4.422158 8.042317 9.405250 7.197681 8.111563 39 H 6.774832 9.879987 11.141367 9.474342 10.414943 40 H 7.130198 9.171791 8.991162 9.035404 9.972395 41 H 4.923314 7.129166 6.699095 6.583067 7.508973 42 H 5.270776 6.515494 2.260397 3.356445 3.554322 43 H 4.715565 6.956921 3.798032 2.586423 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182318 6.614012 6.142413 0.000000 10 N 15.680281 14.229212 13.668389 7.617178 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412789 12 C 1.322227 2.198675 1.340969 7.190885 14.595578 13 C 3.609402 2.432169 1.454933 4.901152 12.349032 14 C 4.488286 2.864870 2.437932 3.775626 11.377443 15 C 4.916094 3.692843 3.264433 3.600752 10.979187 16 C 5.556134 4.182112 4.193134 4.008923 11.113310 17 C 6.124089 5.111118 5.112809 4.808533 11.352490 18 C 6.364527 5.766453 5.468313 5.080025 11.220822 19 C 5.579174 5.240258 4.671752 5.041938 11.450612 20 C 4.687766 4.163329 3.463064 4.532077 11.494024 21 C 5.775463 4.322556 3.753904 2.410065 9.955291 22 C 7.085283 5.389064 5.041884 1.300432 8.874894 23 C 9.194637 7.251519 7.177749 2.308166 7.766514 24 C 9.301732 7.561723 7.250177 1.377870 6.863497 25 C 10.628518 8.974084 8.577639 2.459859 5.388405 26 C 11.808505 10.036316 9.745806 3.742998 4.831447 27 C 13.042477 11.337960 10.980934 4.881103 3.508996 28 C 13.212974 11.682055 11.180673 5.072648 2.595991 29 C 12.180370 10.794564 10.188781 4.225177 3.509238 30 C 10.852587 9.420084 8.847317 2.838865 4.832701 31 C 14.574150 13.090608 12.553259 6.477072 1.158028 32 H 2.151770 2.100873 3.128983 8.564874 16.168555 33 H 2.153070 3.226287 2.128831 7.333958 14.511194 34 H 5.897410 4.201186 4.476142 4.096505 11.191770 35 H 7.403155 6.850327 6.548777 5.492314 10.938607 36 H 6.016094 4.868589 4.027530 2.570492 9.722422 37 H 10.054407 8.028829 8.069442 3.351678 7.732040 38 H 11.851197 9.950867 9.796237 4.099246 5.634663 39 H 13.955162 12.179037 11.887325 5.847011 3.488627 40 H 12.498933 11.270501 10.564237 4.858661 3.489125 41 H 10.073068 8.790976 8.116747 2.463854 5.650745 42 H 3.931986 3.305296 2.070163 4.945601 12.132479 43 H 4.146402 2.796413 2.086418 5.126823 12.455113 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622900 1.516482 0.000000 15 C 4.630627 4.123181 2.682610 1.560804 0.000000 16 C 5.027067 5.057947 3.890941 2.586411 1.481571 17 C 5.719942 5.739305 4.980731 3.820057 2.454232 18 C 6.264871 5.854831 5.294715 4.365453 2.817881 19 C 5.707910 4.908286 4.480903 3.867207 2.423050 20 C 4.784343 3.852762 3.153163 2.665896 1.471870 21 C 5.472189 4.789897 2.596748 1.469817 1.577253 22 C 6.610929 6.175846 3.881132 2.616073 2.671907 23 C 8.507202 8.406339 6.082081 4.783958 4.869875 24 C 8.797650 8.378422 6.036559 4.829441 4.723438 25 C 10.196740 9.648379 7.315948 6.184778 5.964470 26 C 11.283058 10.873780 8.500413 7.331527 7.180417 27 C 12.574987 12.065377 9.704852 8.582818 8.359056 28 C 12.881902 12.165029 9.877123 8.846305 8.506152 29 C 11.953303 11.092987 8.887880 7.932597 7.518627 30 C 10.588111 9.788307 7.558299 6.561267 6.185695 31 C 14.280927 13.503763 11.239461 10.244347 9.868220 32 H 1.080351 3.137398 4.463938 4.874093 5.393144 33 H 3.152702 1.080370 2.872494 4.071733 4.445088 34 H 5.139158 5.499838 4.171094 2.766624 2.224261 35 H 7.327469 6.902397 6.326133 5.358461 3.800513 36 H 5.940114 4.879569 2.758616 2.181563 2.210480 37 H 9.280025 9.329206 7.023299 5.722687 5.843272 38 H 11.212548 10.991499 8.603297 7.386116 7.349304 39 H 13.428842 13.007573 10.623302 9.478153 9.296582 40 H 12.382183 11.371231 9.270972 8.415017 7.923399 41 H 9.910826 8.973551 6.840935 5.935171 5.483920 42 H 4.145050 2.665472 1.087033 2.177577 2.911830 43 H 3.901757 3.166385 1.093324 2.117290 3.552832 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453055 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635700 3.734813 4.063345 3.637683 2.650370 22 C 3.088648 4.138791 4.660402 4.590907 3.875233 23 C 4.716165 5.576332 6.321404 6.624154 6.135255 24 C 4.821138 5.567891 6.005692 6.185674 5.770412 25 C 6.076796 6.648479 6.898294 7.102565 6.836498 26 C 7.141185 7.694803 8.058526 8.378416 8.137061 27 C 8.349442 8.800035 9.030552 9.350158 9.200412 28 C 8.633971 8.990881 8.995766 9.219443 9.150209 29 C 7.788377 8.124733 7.982756 8.086333 8.024964 30 C 6.478100 6.914717 6.868691 6.946213 6.785725 31 C 10.000013 10.285074 10.206651 10.434513 10.433765 32 H 5.545720 6.157803 6.828677 6.428662 5.618143 33 H 5.553928 6.156159 6.029423 4.912711 3.902462 34 H 1.082992 2.110124 3.400656 3.841399 3.432879 35 H 3.304099 2.190414 1.088580 2.162400 3.331267 36 H 3.477817 4.390788 4.381910 3.705903 2.727296 37 H 5.538365 6.341825 7.176459 7.585400 7.140467 38 H 7.186103 7.809495 8.356997 8.745943 8.445419 39 H 9.207611 9.655981 9.958605 10.339499 10.193476 40 H 8.290217 8.542312 8.220220 8.237090 8.247891 41 H 5.938131 6.355354 6.160020 6.095751 5.929711 42 H 4.315859 5.255298 5.274302 4.259277 2.957966 43 H 4.670353 5.864534 6.283189 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613828 2.216921 1.368214 0.000000 25 C 4.865848 3.587777 2.539846 1.475221 0.000000 26 C 6.100774 4.723303 3.020355 2.507295 1.401414 27 C 7.285579 5.975177 4.404370 3.778525 2.422131 28 C 7.450720 6.306157 5.207665 4.267524 2.792414 29 C 6.488363 5.517926 4.955672 3.765174 2.422316 30 C 5.126467 4.131552 3.774704 2.485959 1.400769 31 C 8.831536 7.726780 6.621475 5.705476 4.230377 32 H 6.297642 7.325576 9.051969 9.463353 10.891975 33 H 5.004931 6.456840 8.791461 8.601509 9.775706 34 H 2.958612 3.054614 4.257728 4.665056 6.008768 35 H 4.881449 5.285973 6.701785 6.299183 7.006498 36 H 1.085500 2.132662 4.487574 3.914683 4.948969 37 H 4.931525 3.482880 1.080120 2.213032 2.945851 38 H 6.298024 4.843452 2.718697 2.735259 2.162815 39 H 8.230959 6.870048 5.065433 4.654239 3.406310 40 H 6.949530 6.155349 5.899283 4.635135 3.406677 41 H 4.469065 3.733128 4.043009 2.677173 2.147306 42 H 2.751392 4.143582 6.477048 6.201665 7.348384 43 H 3.087495 4.117192 6.093029 6.141317 7.420401 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416015 2.790841 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915379 13.234795 13.615350 12.741331 11.366273 33 H 11.059157 12.181260 12.161592 11.016021 9.766772 34 H 6.927074 8.206741 8.663607 7.961034 6.633993 35 H 8.110333 8.966236 8.854876 7.865216 6.878551 36 H 6.272596 7.336782 7.316364 6.227164 4.935532 37 H 2.908942 4.244453 5.283758 5.315041 4.317050 38 H 1.084484 2.132832 3.385576 3.874997 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614954 9.729859 9.748704 8.658115 7.388851 43 H 8.522308 9.738249 9.983098 9.070063 7.753195 31 32 33 34 35 31 C 0.000000 32 H 15.027811 0.000000 33 H 13.451911 4.168891 0.000000 34 H 10.059732 5.528470 6.130679 0.000000 35 H 9.979468 7.858423 7.020304 4.186049 0.000000 36 H 8.635558 6.863327 4.858878 3.969626 5.129961 37 H 6.626008 9.746436 9.768503 4.952062 7.498997 38 H 4.586304 11.770602 11.274593 6.811095 8.469174 39 H 2.674192 14.048481 13.162320 8.984235 9.874580 40 H 2.674183 13.215464 11.196574 8.583031 8.040622 41 H 4.599892 10.737940 8.881007 6.244708 6.213084 42 H 11.057336 5.194255 2.568147 4.799896 6.247825 43 H 11.345563 4.809565 3.514786 4.755985 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625669 2.241428 0.000000 39 H 8.337785 4.694552 2.459378 0.000000 40 H 6.546572 6.338061 4.959173 4.301958 0.000000 41 H 4.127663 4.792373 4.296571 4.958214 2.482336 42 H 2.485845 7.482589 8.848873 10.700362 8.921397 43 H 3.241822 6.968920 8.558206 10.611205 9.505004 41 42 43 41 H 0.000000 42 H 6.566481 0.000000 43 H 7.118901 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277575 0.0637770 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3789794410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000249 0.000173 -0.000117 Rot= 1.000000 -0.000004 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2758 1320. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 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 -0.000000141 -0.000000145 -0.000001133 2 9 0.000000106 0.000001410 -0.000000061 3 9 0.000000169 0.000001274 0.000001112 4 8 0.000000041 0.000000795 -0.000000677 5 1 0.000000082 0.000001298 -0.000001022 6 7 0.000000281 0.000002450 0.000000116 7 7 0.000000210 0.000001971 -0.000000501 8 7 0.000000126 0.000001607 -0.000000153 9 7 -0.000000189 -0.000000740 0.000000114 10 7 -0.000000465 -0.000003726 0.000000647 11 6 0.000000427 0.000002601 -0.000000532 12 6 0.000000370 0.000001910 0.000000423 13 6 0.000000149 0.000000861 0.000000063 14 6 0.000000342 0.000000916 -0.000000332 15 6 -0.000000009 0.000000691 0.000000134 16 6 0.000000195 0.000001011 -0.000000115 17 6 0.000000350 0.000001490 0.000000202 18 6 0.000000062 0.000000982 0.000000854 19 6 0.000000391 0.000001240 0.000001113 20 6 0.000000363 0.000001275 0.000000725 21 6 -0.000000294 0.000000241 0.000000258 22 6 0.000000120 -0.000000334 -0.000000298 23 6 -0.000000149 -0.000000664 -0.000000812 24 6 -0.000000120 -0.000001051 -0.000000481 25 6 -0.000000207 -0.000001590 -0.000000209 26 6 -0.000000272 -0.000001970 -0.000000567 27 6 -0.000000324 -0.000002544 -0.000000380 28 6 -0.000000368 -0.000002730 0.000000244 29 6 -0.000000319 -0.000002388 0.000000659 30 6 -0.000000249 -0.000001838 0.000000394 31 6 -0.000000410 -0.000003247 0.000000466 32 1 0.000000337 0.000002841 -0.000000742 33 1 0.000000277 0.000001876 0.000000752 34 1 0.000000070 0.000001048 -0.000000592 35 1 0.000000257 0.000001195 0.000001142 36 1 0.000000003 0.000000145 0.000000393 37 1 -0.000000226 -0.000001056 -0.000001418 38 1 -0.000000368 -0.000001969 -0.000001086 39 1 -0.000000455 -0.000002887 -0.000000667 40 1 -0.000000256 -0.000002420 0.000001118 41 1 -0.000000159 -0.000001474 0.000000727 42 1 0.000000127 0.000000876 0.000000437 43 1 0.000000127 0.000000769 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000049 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 31 34 DE= -1.02D-10 DEPred=-1.04D-10 R= 9.76D-01 Trust test= 9.76D-01 RLast= 5.70D-04 DXMaxT set to 8.21D-02 ITU= 0 -1 0 -1 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 --- 0.00016 0.00186 0.00294 0.00603 0.00830 Eigenvalues --- 0.01252 0.01461 0.01490 0.01672 0.01781 Eigenvalues --- 0.01800 0.01881 0.01909 0.01998 0.02076 Eigenvalues --- 0.02096 0.02145 0.02156 0.02174 0.02183 Eigenvalues --- 0.02192 0.02205 0.02214 0.02235 0.02353 Eigenvalues --- 0.02422 0.02453 0.02517 0.02573 0.02587 Eigenvalues --- 0.02803 0.03292 0.04543 0.04888 0.05693 Eigenvalues --- 0.05808 0.05961 0.06556 0.06740 0.07138 Eigenvalues --- 0.08048 0.08546 0.09152 0.10213 0.12542 Eigenvalues --- 0.13078 0.14367 0.15698 0.15833 0.15979 Eigenvalues --- 0.15999 0.16005 0.16011 0.16037 0.16085 Eigenvalues --- 0.16379 0.16905 0.17917 0.19599 0.20841 Eigenvalues --- 0.22001 0.22373 0.22761 0.22889 0.23771 Eigenvalues --- 0.23846 0.24167 0.24406 0.24706 0.24861 Eigenvalues --- 0.25226 0.25783 0.26084 0.27425 0.28076 Eigenvalues --- 0.29831 0.30110 0.30782 0.31347 0.32500 Eigenvalues --- 0.33259 0.33844 0.34340 0.34739 0.34968 Eigenvalues --- 0.35009 0.35153 0.35251 0.35299 0.35430 Eigenvalues --- 0.35432 0.35462 0.35566 0.35679 0.35937 Eigenvalues --- 0.36010 0.36402 0.37446 0.40012 0.41968 Eigenvalues --- 0.42495 0.43419 0.45695 0.45762 0.46530 Eigenvalues --- 0.46667 0.47886 0.47996 0.49047 0.50145 Eigenvalues --- 0.50797 0.51238 0.51996 0.52264 0.53705 Eigenvalues --- 0.55082 0.56482 0.56932 0.58662 0.61893 Eigenvalues --- 0.64512 0.67042 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.43635536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.26370 -0.26370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 0.00000 -0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94949 -0.00000 0.00000 -0.00000 0.00000 2.94949 R22 2.77755 0.00000 -0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 0.00000 -0.00000 0.00000 0.00000 2.78143 R25 2.98058 0.00000 -0.00000 0.00000 0.00000 2.98058 R26 2.54472 0.00000 -0.00000 0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74588 -0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51841 -0.00000 0.00000 -0.00000 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D91 0.00500 -0.00000 0.00000 0.00000 0.00000 0.00500 D92 -3.13076 -0.00000 0.00001 -0.00000 0.00001 -3.13075 D93 3.13643 -0.00000 -0.00000 0.00000 -0.00000 3.13642 D94 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00389 0.00000 -0.00000 0.00000 -0.00000 -0.00389 D96 3.13883 0.00000 -0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D99 3.13329 0.00000 -0.00001 0.00000 -0.00001 3.13328 D100 -0.00550 0.00000 -0.00000 0.00000 -0.00000 -0.00551 D101 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D103 3.13775 0.00000 -0.00000 0.00000 -0.00000 3.13775 D104 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 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 0.000042 0.000004 NO Predicted change in Energy=-7.222303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645142 5.301624 7.296118 2 9 0 -1.111911 7.922459 3.842376 3 9 0 3.888855 9.620147 3.882926 4 8 0 3.114654 5.624686 4.903578 5 1 0 3.256948 5.387659 3.965529 6 7 0 5.257018 7.456372 0.950425 7 7 0 4.349957 6.052622 2.458201 8 7 0 4.951448 7.088115 3.082298 9 7 0 2.054003 7.542724 8.479275 10 7 0 -0.390177 9.412781 15.447078 11 6 0 4.556456 6.319419 1.181173 12 6 0 5.483759 7.914228 2.169951 13 6 0 4.939318 7.173500 4.534673 14 6 0 3.539412 6.927129 5.063144 15 6 0 2.419426 8.005668 4.927147 16 6 0 1.063412 7.509869 4.594790 17 6 0 0.117149 8.360940 4.154775 18 6 0 0.345952 9.792234 4.256820 19 6 0 1.633670 10.180340 4.202877 20 6 0 2.659083 9.344722 4.365098 21 6 0 3.075027 7.578005 6.296461 22 6 0 2.295500 6.918083 7.364543 23 6 0 1.007642 5.523132 8.871713 24 6 0 1.323198 6.765195 9.350996 25 6 0 0.953162 7.318316 10.667585 26 6 0 0.298391 6.535100 11.627693 27 6 0 -0.050349 7.068912 12.857900 28 6 0 0.258111 8.404346 13.144481 29 6 0 0.915355 9.196431 12.196921 30 6 0 1.258421 8.651903 10.968441 31 6 0 -0.101021 8.962897 14.419936 32 1 0 4.188691 5.671979 0.398402 33 1 0 6.011308 8.818200 2.437767 34 1 0 0.834125 6.459068 4.721743 35 1 0 -0.485230 10.428307 4.556077 36 1 0 3.702334 8.371878 6.689604 37 1 0 0.443003 4.734738 9.347400 38 1 0 0.061198 5.497409 11.420224 39 1 0 -0.556566 6.459343 13.597744 40 1 0 1.151997 10.229487 12.425707 41 1 0 1.766917 9.255910 10.226614 42 1 0 5.325793 8.148506 4.820404 43 1 0 5.584416 6.391618 4.944390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137942 0.000000 3 F 5.944222 5.281235 0.000000 4 O 2.826320 4.926434 4.195810 0.000000 5 H 3.701101 5.052455 4.280197 0.977940 0.000000 6 N 7.612911 7.010269 3.892730 4.855122 4.167818 7 N 5.593341 5.936685 3.869068 2.772899 1.977089 8 N 5.646192 6.167509 2.860296 2.971951 2.557924 9 N 2.567014 5.627437 5.367383 4.193979 5.144443 10 N 9.353197 11.722247 12.332183 11.738777 12.701539 11 C 6.848665 6.463909 4.317403 4.051882 3.210847 12 C 6.916522 6.804405 2.896232 4.281049 3.816588 13 C 4.688401 6.136578 2.741227 2.421635 2.518636 14 C 3.349134 4.910780 2.960974 1.379217 1.911679 15 C 3.677417 3.695130 2.419951 2.480518 2.912066 16 C 3.537221 2.338458 3.597659 2.803008 3.116303 17 C 4.643513 1.341807 3.985633 4.127084 4.328342 18 C 5.575913 2.406904 3.566732 5.045043 5.287630 19 C 5.776690 3.572982 2.345644 4.841309 5.065684 20 C 5.095645 4.064046 1.349329 3.786314 4.021871 21 C 2.868065 4.865349 3.264630 2.399406 3.203741 22 C 1.743728 5.002487 4.686320 2.898316 3.849660 23 C 1.714051 5.961837 7.069294 4.493986 5.398923 24 C 2.543268 6.133018 6.680804 4.928448 5.885597 25 C 3.989069 7.156325 7.742630 6.384685 7.345231 26 C 4.700824 8.032738 9.076914 7.346694 8.293277 27 C 6.077122 9.117846 10.127995 8.681835 9.635304 28 C 6.764177 9.414794 10.021820 9.154170 10.116649 29 C 6.302379 8.690870 8.839895 8.413508 9.367263 30 C 4.985969 7.545288 7.619790 7.027959 7.980613 31 C 8.197731 10.676572 11.286260 10.585144 11.547853 32 H 7.361066 6.709843 5.274451 4.631674 3.697753 33 H 7.418443 7.315431 2.690058 4.966826 4.657164 34 H 2.936806 2.588794 4.475199 2.435173 2.754967 35 H 6.191057 2.679808 4.498764 6.012877 6.305614 36 H 3.745179 5.611206 3.077403 3.329012 4.065037 37 H 2.444228 6.548634 8.099480 5.260920 6.108119 38 H 4.422156 8.042440 9.405253 7.197671 8.111556 39 H 6.774830 9.880098 11.141371 9.474336 10.414940 40 H 7.130197 9.171762 8.991151 9.035410 9.972398 41 H 4.923313 7.129112 6.699079 6.583076 7.508977 42 H 5.270778 6.515494 2.260394 3.356445 3.554323 43 H 4.715570 6.956917 3.798030 2.586421 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614011 6.142411 0.000000 10 N 15.680284 14.229212 13.668387 7.617178 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412791 12 C 1.322227 2.198675 1.340968 7.190884 14.595578 13 C 3.609402 2.432169 1.454933 4.901149 12.349028 14 C 4.488288 2.864869 2.437932 3.775626 11.377443 15 C 4.916094 3.692836 3.264431 3.600759 10.979198 16 C 5.556130 4.182100 4.193129 4.008938 11.113333 17 C 6.124080 5.111101 5.112801 4.808554 11.352527 18 C 6.364516 5.766436 5.468304 5.080046 11.220862 19 C 5.579166 5.240245 4.671745 5.041952 11.450640 20 C 4.687763 4.163320 3.463061 4.532083 11.494037 21 C 5.775463 4.322554 3.753903 2.410065 9.955292 22 C 7.085285 5.389064 5.041884 1.300433 8.874894 23 C 9.194640 7.251521 7.177750 2.308166 7.766511 24 C 9.301734 7.561723 7.250176 1.377870 6.863496 25 C 10.628519 8.974084 8.577637 2.459859 5.388404 26 C 11.808504 10.036312 9.745796 3.742995 4.831447 27 C 13.042477 11.337957 10.980925 4.881101 3.508996 28 C 13.212976 11.682054 11.180671 5.072649 2.595991 29 C 12.180373 10.794567 10.188787 4.225181 3.509237 30 C 10.852590 9.420087 8.847323 2.838869 4.832701 31 C 14.574152 13.090607 12.553258 6.477072 1.158028 32 H 2.151769 2.100873 3.128983 8.564875 16.168558 33 H 2.153070 3.226287 2.128831 7.333957 14.511193 34 H 5.897409 4.201178 4.476139 4.096518 11.191789 35 H 7.403144 6.850309 6.548769 5.492338 10.938657 36 H 6.016093 4.868587 4.027529 2.570489 9.722421 37 H 10.054412 8.028833 8.069445 3.351678 7.732034 38 H 11.851193 9.950858 9.796218 4.099240 5.634664 39 H 13.955161 12.179032 11.887312 5.847009 3.488627 40 H 12.498938 11.270506 10.564248 4.858666 3.489125 41 H 10.073073 8.790983 8.116761 2.463862 5.650745 42 H 3.931985 3.305296 2.070163 4.945596 12.132474 43 H 4.146401 2.796415 2.086418 5.126819 12.455106 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622902 1.516482 0.000000 15 C 4.630622 4.123183 2.682611 1.560805 0.000000 16 C 5.027057 5.057946 3.890939 2.586410 1.481570 17 C 5.719926 5.739301 4.980728 3.820056 2.454232 18 C 6.264854 5.854827 5.294713 4.365452 2.817880 19 C 5.707897 4.908283 4.480903 3.867207 2.423051 20 C 4.784335 3.852763 3.153163 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610930 6.175848 3.881132 2.616073 2.671909 23 C 8.507206 8.406342 6.082081 4.783959 4.869879 24 C 8.797652 8.378422 6.036556 4.829441 4.723445 25 C 10.196741 9.648378 7.315943 6.184777 5.964479 26 C 11.283059 10.873772 8.500394 7.331521 7.180437 27 C 12.574988 12.065370 9.704835 8.582814 8.359075 28 C 12.881903 12.165029 9.877119 8.846305 8.506163 29 C 11.953305 11.092993 8.887889 7.932602 7.518627 30 C 10.588113 9.788313 7.558310 6.561272 6.185692 31 C 14.280928 13.503763 11.239457 10.244347 9.868231 32 H 1.080351 3.137398 4.463938 4.874093 5.393138 33 H 3.152702 1.080370 2.872493 4.071735 4.445092 34 H 5.139152 5.499839 4.171093 2.766625 2.224261 35 H 7.327451 6.902393 6.326132 5.358461 3.800512 36 H 5.940112 4.879568 2.758618 2.181562 2.210479 37 H 9.280030 9.329209 7.023300 5.722689 5.843275 38 H 11.212547 10.991485 8.603264 7.386104 7.349330 39 H 13.428843 13.007563 10.623278 9.478146 9.296607 40 H 12.382185 11.371241 9.270991 8.415025 7.923392 41 H 9.910827 8.973563 6.840961 5.935181 5.483905 42 H 4.145050 2.665472 1.087033 2.177577 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635701 3.734815 4.063347 3.637685 2.650369 22 C 3.088655 4.138800 4.660410 4.590912 3.875234 23 C 4.716175 5.576347 6.321416 6.624163 6.135258 24 C 4.821155 5.567915 6.005715 6.185689 5.770418 25 C 6.076816 6.648510 6.898325 7.102586 6.836507 26 C 7.141230 7.694872 8.058595 8.378463 8.137083 27 C 8.349485 8.800101 9.030621 9.350205 9.200435 28 C 8.633993 8.990917 8.995803 9.219469 9.150221 29 C 7.788377 8.124733 7.982756 8.086334 8.024962 30 C 6.478094 6.914710 6.868683 6.946207 6.785719 31 C 10.000035 10.285110 10.206690 10.434540 10.433778 32 H 5.545708 6.157783 6.828655 6.428645 5.618133 33 H 5.553931 6.156161 6.029425 4.912714 3.902467 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381911 3.705903 2.727292 37 H 5.538372 6.341835 7.176467 7.585406 7.140468 38 H 7.186166 7.809590 8.357091 8.746006 8.445450 39 H 9.207667 9.656068 9.958693 10.339559 10.193506 40 H 8.290201 8.542289 8.220195 8.237072 8.247880 41 H 5.938099 6.355308 6.159969 6.095714 5.929689 42 H 4.315860 5.255298 5.274304 4.259280 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613828 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539844 1.475221 0.000000 26 C 6.100770 4.723300 3.020355 2.507294 1.401414 27 C 7.285577 5.975175 4.404369 3.778525 2.422130 28 C 7.450721 6.306157 5.207662 4.267524 2.792414 29 C 6.488367 5.517929 4.955668 3.765173 2.422315 30 C 5.126472 4.131555 3.774701 2.485959 1.400768 31 C 8.831537 7.726781 6.621472 5.705475 4.230377 32 H 6.297641 7.325577 9.051973 9.463356 10.891978 33 H 5.004933 6.456842 8.791463 8.601509 9.775705 34 H 2.958614 3.054620 4.257738 4.665071 6.008786 35 H 4.881453 5.285983 6.701800 6.299210 7.006536 36 H 1.085500 2.132662 4.487574 3.914681 4.948966 37 H 4.931525 3.482880 1.080120 2.213032 2.945848 38 H 6.298015 4.843446 2.718699 2.735257 2.162815 39 H 8.230955 6.870045 5.065433 4.654238 3.406310 40 H 6.949536 6.155353 5.899278 4.635135 3.406676 41 H 4.469073 3.733133 4.043005 2.677173 2.147306 42 H 2.751393 4.143581 6.477046 6.201660 7.348377 43 H 3.087498 4.117193 6.093028 6.141312 7.420394 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416015 2.790841 2.407707 1.386855 0.000000 31 C 3.721605 2.455546 1.437964 2.455475 3.722582 32 H 11.915384 13.234801 13.615352 12.741331 11.366273 33 H 11.059146 12.181251 12.161591 11.016028 9.766780 34 H 6.927116 8.206781 8.663626 7.961032 6.633987 35 H 8.110418 8.966321 8.854923 7.865217 6.878542 36 H 6.272583 7.336772 7.316363 6.227172 4.935541 37 H 2.908943 4.244452 5.283752 5.315034 4.317043 38 H 1.084485 2.132833 3.385576 3.874997 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874785 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614931 9.729839 9.748699 8.658124 7.388863 43 H 8.522276 9.738221 9.983091 9.070078 7.753213 31 32 33 34 35 31 C 0.000000 32 H 15.027814 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059752 5.528462 6.130683 0.000000 35 H 9.979517 7.858400 7.020306 4.186048 0.000000 36 H 8.635557 6.863325 4.858877 3.969627 5.129963 37 H 6.626002 9.746443 9.768506 4.952069 7.499007 38 H 4.586305 11.770609 11.274574 6.811157 8.469289 39 H 2.674192 14.048489 13.162305 8.984288 9.874690 40 H 2.674183 13.215462 11.196588 8.583016 8.040592 41 H 4.599892 10.737937 8.881024 6.244680 6.213024 42 H 11.057331 5.194255 2.568147 4.799897 6.247827 43 H 11.345556 4.809567 3.514783 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625648 2.241437 0.000000 39 H 8.337771 4.694553 2.459379 0.000000 40 H 6.546587 6.338052 4.959173 4.301958 0.000000 41 H 4.127685 4.792365 4.296571 4.958214 2.482336 42 H 2.485845 7.482589 8.848837 10.700333 8.921418 43 H 3.241827 6.968922 8.558153 10.611164 9.505035 41 42 43 41 H 0.000000 42 H 6.566509 0.000000 43 H 7.118943 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277571 0.0637769 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3784864770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000061 0.000044 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2827 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 42. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000000082 -0.000001079 2 9 0.000000206 0.000001453 -0.000000045 3 9 0.000000231 0.000001263 0.000001006 4 8 0.000000043 0.000000847 -0.000000686 5 1 0.000000093 0.000001281 -0.000000982 6 7 0.000000314 0.000002486 0.000000096 7 7 0.000000223 0.000001952 -0.000000479 8 7 0.000000143 0.000001525 -0.000000033 9 7 0.000000018 -0.000000676 -0.000000024 10 7 -0.000000454 -0.000003738 0.000000613 11 6 0.000000376 0.000002576 -0.000000476 12 6 0.000000315 0.000001995 0.000000357 13 6 0.000000133 0.000000927 0.000000021 14 6 0.000000275 0.000000941 -0.000000214 15 6 0.000000111 0.000000742 0.000000196 16 6 0.000000168 0.000001051 -0.000000116 17 6 0.000000180 0.000001456 0.000000198 18 6 0.000000225 0.000001193 0.000000862 19 6 0.000000082 0.000001200 0.000001120 20 6 0.000000352 0.000001167 0.000000893 21 6 -0.000000165 0.000000208 0.000000026 22 6 0.000000039 -0.000000232 -0.000000290 23 6 -0.000000219 -0.000000942 -0.000000996 24 6 -0.000000158 -0.000001023 -0.000000508 25 6 -0.000000248 -0.000001631 -0.000000180 26 6 -0.000000392 -0.000002062 -0.000000515 27 6 -0.000000396 -0.000002629 -0.000000416 28 6 -0.000000364 -0.000002695 0.000000282 29 6 -0.000000254 -0.000002325 0.000000640 30 6 -0.000000159 -0.000001718 0.000000412 31 6 -0.000000437 -0.000003232 0.000000542 32 1 0.000000334 0.000002827 -0.000000718 33 1 0.000000326 0.000001894 0.000000776 34 1 0.000000082 0.000000987 -0.000000574 35 1 0.000000277 0.000001107 0.000001084 36 1 0.000000012 0.000000043 0.000000404 37 1 -0.000000230 -0.000001029 -0.000001383 38 1 -0.000000340 -0.000001941 -0.000001063 39 1 -0.000000437 -0.000002889 -0.000000668 40 1 -0.000000254 -0.000002406 0.000001115 41 1 -0.000000153 -0.000001472 0.000000708 42 1 0.000000126 0.000000821 0.000000437 43 1 0.000000085 0.000000785 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001088 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 0.000000030 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 31 35 DE= -1.00D-11 DEPred=-7.22D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.54D-04 DXMaxT set to 8.21D-02 ITU= 0 0 -1 0 -1 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 0.00183 0.00299 0.00575 0.00843 Eigenvalues --- 0.01265 0.01488 0.01496 0.01689 0.01777 Eigenvalues --- 0.01800 0.01884 0.01924 0.01999 0.02076 Eigenvalues --- 0.02096 0.02145 0.02156 0.02172 0.02184 Eigenvalues --- 0.02196 0.02205 0.02216 0.02236 0.02361 Eigenvalues --- 0.02440 0.02462 0.02518 0.02571 0.02597 Eigenvalues --- 0.02812 0.03292 0.04529 0.04893 0.05699 Eigenvalues --- 0.05817 0.06006 0.06561 0.06733 0.07154 Eigenvalues --- 0.08045 0.08575 0.09153 0.10266 0.12630 Eigenvalues --- 0.13048 0.14328 0.15787 0.15847 0.15973 Eigenvalues --- 0.15998 0.16004 0.16011 0.16014 0.16085 Eigenvalues --- 0.16381 0.16965 0.17930 0.19577 0.20844 Eigenvalues --- 0.22019 0.22384 0.22752 0.22910 0.23840 Eigenvalues --- 0.23854 0.24162 0.24415 0.24684 0.24865 Eigenvalues --- 0.25267 0.25899 0.26093 0.27435 0.28189 Eigenvalues --- 0.29946 0.30045 0.30768 0.31408 0.32453 Eigenvalues --- 0.33307 0.33893 0.34328 0.34806 0.34966 Eigenvalues --- 0.35023 0.35183 0.35257 0.35309 0.35432 Eigenvalues --- 0.35439 0.35470 0.35569 0.35681 0.35942 Eigenvalues --- 0.36012 0.36530 0.37564 0.40007 0.41966 Eigenvalues --- 0.42495 0.43747 0.45763 0.45775 0.46554 Eigenvalues --- 0.46678 0.47829 0.48216 0.49038 0.50202 Eigenvalues --- 0.50561 0.51418 0.52033 0.52323 0.53775 Eigenvalues --- 0.55036 0.56657 0.57054 0.58657 0.62269 Eigenvalues --- 0.64581 0.67302 1.29762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.12326307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37165 0.62835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94949 -0.00000 -0.00000 0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 0.00000 -0.00000 2.77755 R23 2.79976 0.00000 0.00000 -0.00000 0.00000 2.79976 R24 2.78143 0.00000 -0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 -0.00000 0.00000 -0.00000 2.98058 R26 2.54472 0.00000 -0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 -0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 -0.00000 0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R31 2.51841 0.00000 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1.79477 -0.00000 0.00000 -0.00000 0.00000 1.79477 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79498 A5 1.91217 -0.00000 -0.00000 0.00000 0.00000 1.91217 A6 2.09745 0.00000 -0.00000 0.00000 -0.00000 2.09745 A7 2.27355 0.00000 0.00000 -0.00000 0.00000 2.27355 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99861 0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15959 0.00000 0.00000 -0.00000 -0.00000 2.15959 A11 2.12498 -0.00000 -0.00000 0.00000 0.00000 2.12498 A12 1.92423 0.00000 -0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A16 1.88816 0.00000 0.00000 -0.00000 0.00000 1.88816 A17 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A18 1.96310 0.00000 -0.00000 0.00000 -0.00000 1.96310 A19 1.87329 0.00000 -0.00000 0.00000 0.00000 1.87329 A20 1.91045 -0.00000 -0.00000 0.00000 -0.00000 1.91045 A21 1.97948 0.00000 0.00000 -0.00000 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0.00000 2.11657 A59 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A60 2.07916 -0.00000 -0.00000 -0.00000 -0.00000 2.07916 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10120 -0.00000 0.00000 -0.00000 0.00000 2.10121 A63 2.07536 0.00000 -0.00000 0.00000 -0.00000 2.07536 A64 2.08712 0.00000 0.00000 -0.00000 0.00000 2.08712 A65 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A66 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A67 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09229 -0.00000 0.00000 -0.00000 0.00000 2.09229 A70 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A71 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10615 -0.00000 0.00000 -0.00000 0.00000 2.10615 A74 2.07831 -0.00000 -0.00000 0.00000 -0.00000 2.07831 A75 2.09873 0.00000 -0.00000 -0.00000 -0.00000 2.09873 A76 3.14167 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 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-0.00000 -0.00000 -0.00001 0.01214 D91 0.00500 0.00000 -0.00000 -0.00000 -0.00000 0.00500 D92 -3.13075 -0.00000 -0.00001 -0.00000 -0.00001 -3.13075 D93 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D94 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D96 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D97 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D98 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D99 3.13328 0.00000 0.00000 0.00000 0.00000 3.13329 D100 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00550 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D103 3.13775 -0.00000 0.00000 0.00000 0.00000 3.13775 D104 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00222 D105 0.00215 0.00000 -0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.674517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645159 5.301619 7.296123 2 9 0 -1.111915 7.922435 3.842384 3 9 0 3.888841 9.620150 3.882920 4 8 0 3.114665 5.624688 4.903581 5 1 0 3.256959 5.387659 3.965532 6 7 0 5.257012 7.456378 0.950422 7 7 0 4.349963 6.052625 2.458202 8 7 0 4.951447 7.088123 3.082296 9 7 0 2.054006 7.542725 8.479276 10 7 0 -0.390179 9.412786 15.447075 11 6 0 4.556457 6.319421 1.181173 12 6 0 5.483751 7.914238 2.169946 13 6 0 4.939320 7.173511 4.534671 14 6 0 3.539416 6.927133 5.063145 15 6 0 2.419423 8.005665 4.927148 16 6 0 1.063412 7.509858 4.594794 17 6 0 0.117143 8.360923 4.154780 18 6 0 0.345938 9.792219 4.256823 19 6 0 1.633654 10.180332 4.202876 20 6 0 2.659073 9.344720 4.365097 21 6 0 3.075029 7.578008 6.296461 22 6 0 2.295507 6.918083 7.364545 23 6 0 1.007657 5.523127 8.871717 24 6 0 1.323204 6.765194 9.350997 25 6 0 0.953164 7.318316 10.667585 26 6 0 0.298347 6.535116 11.627674 27 6 0 -0.050394 7.068929 12.857880 28 6 0 0.258111 8.404350 13.144480 29 6 0 0.915399 9.196419 12.196937 30 6 0 1.258465 8.651890 10.968458 31 6 0 -0.101022 8.962901 14.419934 32 1 0 4.188696 5.671977 0.398404 33 1 0 6.011295 8.818214 2.437759 34 1 0 0.834132 6.459056 4.721749 35 1 0 -0.485246 10.428288 4.556081 36 1 0 3.702332 8.371885 6.689602 37 1 0 0.443026 4.734729 9.347406 38 1 0 0.061116 5.497437 11.420191 39 1 0 -0.556646 6.459372 13.597710 40 1 0 1.152074 10.229464 12.425737 41 1 0 1.766995 9.255886 10.226644 42 1 0 5.325789 8.148520 4.820399 43 1 0 5.584423 6.391634 4.944388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137941 0.000000 3 F 5.944222 5.281235 0.000000 4 O 2.826319 4.926434 4.195810 0.000000 5 H 3.701100 5.052456 4.280197 0.977940 0.000000 6 N 7.612910 7.010270 3.892730 4.855122 4.167817 7 N 5.593340 5.936688 3.869068 2.772899 1.977089 8 N 5.646191 6.167509 2.860296 2.971951 2.557923 9 N 2.567014 5.627432 5.367383 4.193979 5.144443 10 N 9.353198 11.722240 12.332181 11.738778 12.701540 11 C 6.848664 6.463911 4.317403 4.051881 3.210846 12 C 6.916521 6.804405 2.896231 4.281048 3.816587 13 C 4.688400 6.136578 2.741227 2.421635 2.518635 14 C 3.349134 4.910780 2.960974 1.379217 1.911679 15 C 3.677417 3.695130 2.419951 2.480518 2.912066 16 C 3.537221 2.338458 3.597659 2.803009 3.116304 17 C 4.643513 1.341807 3.985632 4.127084 4.328344 18 C 5.575913 2.406904 3.566732 5.045043 5.287631 19 C 5.776690 3.572982 2.345644 4.841309 5.065685 20 C 5.095645 4.064046 1.349329 3.786314 4.021872 21 C 2.868065 4.865349 3.264631 2.399405 3.203741 22 C 1.743728 5.002486 4.686320 2.898316 3.849660 23 C 1.714051 5.961833 7.069294 4.493985 5.398923 24 C 2.543268 6.133011 6.680804 4.928448 5.885597 25 C 3.989070 7.156317 7.742630 6.384685 7.345231 26 C 4.700824 8.032698 9.076910 7.346697 8.293279 27 C 6.077123 9.117810 10.127991 8.681838 9.635305 28 C 6.764178 9.414786 10.021819 9.154170 10.116650 29 C 6.302379 8.690891 8.839897 8.413506 9.367261 30 C 4.985969 7.545312 7.619793 7.027956 7.980611 31 C 8.197732 10.676564 11.286259 10.585145 11.547853 32 H 7.361065 6.709846 5.274452 4.631673 3.697752 33 H 7.418442 7.315429 2.690056 4.966826 4.657163 34 H 2.936806 2.588794 4.475198 2.435173 2.754969 35 H 6.191057 2.679809 4.498764 6.012877 6.305616 36 H 3.745178 5.611206 3.077404 3.329012 4.065037 37 H 2.444228 6.548631 8.099481 5.260918 6.108118 38 H 4.422157 8.042373 9.405248 7.197677 8.111560 39 H 6.774831 9.880044 11.141366 9.474340 10.414942 40 H 7.130198 9.171803 8.991155 9.035406 9.972396 41 H 4.923314 7.129165 6.699086 6.583071 7.508975 42 H 5.270777 6.515494 2.260394 3.356445 3.554322 43 H 4.715569 6.956918 3.798030 2.586422 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614011 6.142412 0.000000 10 N 15.680282 14.229211 13.668387 7.617178 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412790 12 C 1.322227 2.198675 1.340968 7.190884 14.595577 13 C 3.609402 2.432169 1.454933 4.901149 12.349028 14 C 4.488287 2.864869 2.437932 3.775626 11.377443 15 C 4.916094 3.692837 3.264431 3.600758 10.979195 16 C 5.556130 4.182101 4.193129 4.008935 11.113329 17 C 6.124080 5.111104 5.112801 4.808550 11.352521 18 C 6.364517 5.766438 5.468305 5.080042 11.220855 19 C 5.579167 5.240247 4.671746 5.041950 11.450635 20 C 4.687764 4.163322 3.463061 4.532081 11.494034 21 C 5.775463 4.322555 3.753903 2.410065 9.955291 22 C 7.085284 5.389064 5.041884 1.300432 8.874894 23 C 9.194639 7.251521 7.177750 2.308166 7.766513 24 C 9.301734 7.561723 7.250176 1.377870 6.863497 25 C 10.628519 8.974084 8.577637 2.459859 5.388405 26 C 11.808505 10.036314 9.745802 3.742997 4.831447 27 C 13.042478 11.337959 10.980930 4.881102 3.508996 28 C 13.212975 11.682054 11.180671 5.072649 2.595991 29 C 12.180371 10.794564 10.188782 4.225179 3.509237 30 C 10.852588 9.420084 8.847318 2.838866 4.832701 31 C 14.574151 13.090607 12.553257 6.477072 1.158028 32 H 2.151769 2.100873 3.128983 8.564875 16.168558 33 H 2.153070 3.226287 2.128831 7.333958 14.511192 34 H 5.897409 4.201179 4.476139 4.096515 11.191786 35 H 7.403145 6.850312 6.548769 5.492334 10.938649 36 H 6.016093 4.868587 4.027529 2.570490 9.722420 37 H 10.054411 8.028831 8.069444 3.351678 7.732038 38 H 11.851196 9.950863 9.796230 4.099243 5.634663 39 H 13.955162 12.179035 11.887319 5.847010 3.488627 40 H 12.498935 11.270502 10.564239 4.858663 3.489125 41 H 10.073070 8.790978 8.116751 2.463857 5.650745 42 H 3.931985 3.305296 2.070163 4.945597 12.132474 43 H 4.146401 2.796415 2.086418 5.126821 12.455107 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622901 1.516482 0.000000 15 C 4.630623 4.123182 2.682610 1.560805 0.000000 16 C 5.027058 5.057945 3.890939 2.586410 1.481570 17 C 5.719928 5.739301 4.980728 3.820057 2.454232 18 C 6.264856 5.854826 5.294713 4.365452 2.817880 19 C 5.707898 4.908283 4.480903 3.867207 2.423051 20 C 4.784337 3.852762 3.153162 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610929 6.175847 3.881131 2.616073 2.671909 23 C 8.507205 8.406341 6.082081 4.783959 4.869877 24 C 8.797652 8.378422 6.036557 4.829441 4.723443 25 C 10.196741 9.648379 7.315944 6.184777 5.964476 26 C 11.283059 10.873777 8.500405 7.331525 7.180427 27 C 12.574988 12.065374 9.704844 8.582817 8.359066 28 C 12.881903 12.165029 9.877120 8.846305 8.506160 29 C 11.953304 11.092988 8.887881 7.932598 7.518631 30 C 10.588112 9.788309 7.558301 6.561269 6.185698 31 C 14.280927 13.503762 11.239457 10.244347 9.868228 32 H 1.080351 3.137398 4.463938 4.874093 5.393139 33 H 3.152702 1.080370 2.872493 4.071735 4.445091 34 H 5.139152 5.499838 4.171093 2.766625 2.224261 35 H 7.327453 6.902392 6.326132 5.358461 3.800512 36 H 5.940112 4.879569 2.758617 2.181562 2.210479 37 H 9.280028 9.329208 7.023300 5.722688 5.843274 38 H 11.212548 10.991494 8.603284 7.386111 7.349315 39 H 13.428843 13.007568 10.623292 9.478151 9.296594 40 H 12.382184 11.371233 9.270976 8.415019 7.923401 41 H 9.910826 8.973555 6.840942 5.935174 5.483919 42 H 4.145050 2.665472 1.087033 2.177577 2.911832 43 H 3.901758 3.166384 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635701 3.734815 4.063347 3.637685 2.650370 22 C 3.088653 4.138798 4.660409 4.590912 3.875234 23 C 4.716172 5.576343 6.321413 6.624160 6.135256 24 C 4.821150 5.567909 6.005709 6.185685 5.770417 25 C 6.076811 6.648503 6.898317 7.102581 6.836504 26 C 7.141208 7.694840 8.058563 8.378441 8.137071 27 C 8.349466 8.800072 9.030591 9.350184 9.200424 28 C 8.633988 8.990910 8.995796 9.219463 9.150217 29 C 7.788387 8.124750 7.982774 8.086346 8.024968 30 C 6.478108 6.914730 6.868705 6.946222 6.785727 31 C 10.000031 10.285104 10.206683 10.434534 10.433775 32 H 5.545709 6.157786 6.828658 6.428648 5.618135 33 H 5.553930 6.156159 6.029423 4.912712 3.902465 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381911 3.705903 2.727293 37 H 5.538370 6.341833 7.176466 7.585405 7.140468 38 H 7.186131 7.809539 8.357040 8.745971 8.445432 39 H 9.207639 9.656026 9.958650 10.339529 10.193490 40 H 8.290222 8.542321 8.220231 8.237097 8.247892 41 H 5.938130 6.355353 6.160018 6.095750 5.929708 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670352 5.864532 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613828 2.216921 1.368214 0.000000 25 C 4.865848 3.587777 2.539845 1.475221 0.000000 26 C 6.100772 4.723302 3.020355 2.507294 1.401414 27 C 7.285578 5.975176 4.404369 3.778525 2.422131 28 C 7.450720 6.306157 5.207664 4.267524 2.792414 29 C 6.488364 5.517927 4.955670 3.765174 2.422316 30 C 5.126469 4.131553 3.774703 2.485959 1.400769 31 C 8.831537 7.726781 6.621474 5.705476 4.230377 32 H 6.297641 7.325576 9.051972 9.463355 10.891977 33 H 5.004932 6.456842 8.791462 8.601509 9.775705 34 H 2.958613 3.054619 4.257735 4.665067 6.008782 35 H 4.881452 5.285981 6.701796 6.299204 7.006527 36 H 1.085500 2.132662 4.487574 3.914682 4.948967 37 H 4.931525 3.482880 1.080120 2.213032 2.945850 38 H 6.298020 4.843449 2.718698 2.735258 2.162815 39 H 8.230957 6.870047 5.065433 4.654238 3.406310 40 H 6.949532 6.155351 5.899281 4.635135 3.406677 41 H 4.469068 3.733130 4.043007 2.677173 2.147306 42 H 2.751393 4.143582 6.477047 6.201661 7.348379 43 H 3.087498 4.117193 6.093030 6.141315 7.420397 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416014 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915382 13.234799 13.615352 12.741332 11.366274 33 H 11.059152 12.181256 12.161590 11.016022 9.766774 34 H 6.927096 8.206763 8.663622 7.961042 6.634000 35 H 8.110378 8.966284 8.854914 7.865239 6.878568 36 H 6.272590 7.336777 7.316362 6.227165 4.935534 37 H 2.908943 4.244453 5.283756 5.315039 4.317048 38 H 1.084485 2.132832 3.385576 3.874997 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874785 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614943 9.729849 9.748699 8.658115 7.388852 43 H 8.522295 9.738237 9.983092 9.070065 7.753199 31 32 33 34 35 31 C 0.000000 32 H 15.027813 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059748 5.528463 6.130682 0.000000 35 H 9.979508 7.858403 7.020304 4.186048 0.000000 36 H 8.635556 6.863325 4.858877 3.969627 5.129963 37 H 6.626006 9.746441 9.768505 4.952067 7.499006 38 H 4.586305 11.770606 11.274585 6.811122 8.469227 39 H 2.674192 14.048486 13.162314 8.984261 9.874637 40 H 2.674183 13.215464 11.196577 8.583035 8.040636 41 H 4.599892 10.737939 8.881012 6.244707 6.213084 42 H 11.057331 5.194255 2.568147 4.799897 6.247827 43 H 11.345557 4.809566 3.514783 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625661 2.241431 0.000000 39 H 8.337779 4.694553 2.459378 0.000000 40 H 6.546576 6.338058 4.959173 4.301958 0.000000 41 H 4.127669 4.792370 4.296571 4.958214 2.482336 42 H 2.485845 7.482589 8.848858 10.700349 8.921401 43 H 3.241826 6.968921 8.558185 10.611188 9.505011 41 42 43 41 H 0.000000 42 H 6.566488 0.000000 43 H 7.118913 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277572 0.0637769 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3786116657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000037 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2026 755. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000129 -0.000000140 -0.000001135 2 9 0.000000149 0.000001472 -0.000000066 3 9 0.000000143 0.000001264 0.000001052 4 8 0.000000062 0.000000759 -0.000000727 5 1 0.000000079 0.000001318 -0.000000937 6 7 0.000000365 0.000002542 0.000000231 7 7 0.000000140 0.000001888 -0.000000488 8 7 0.000000230 0.000001625 -0.000000106 9 7 -0.000000109 -0.000000731 0.000000193 10 7 -0.000000453 -0.000003723 0.000000634 11 6 0.000000389 0.000002573 -0.000000506 12 6 0.000000298 0.000001997 0.000000274 13 6 0.000000204 0.000000921 0.000000004 14 6 0.000000206 0.000000895 -0.000000268 15 6 0.000000008 0.000000868 0.000000130 16 6 0.000000233 0.000001034 -0.000000079 17 6 0.000000218 0.000001181 0.000000244 18 6 0.000000206 0.000001331 0.000000815 19 6 0.000000454 0.000001074 0.000001172 20 6 0.000000239 0.000001233 0.000000770 21 6 -0.000000122 0.000000258 0.000000073 22 6 0.000000012 -0.000000311 -0.000000338 23 6 -0.000000193 -0.000000736 -0.000000923 24 6 -0.000000148 -0.000001006 -0.000000422 25 6 -0.000000230 -0.000001639 -0.000000226 26 6 -0.000000230 -0.000001984 -0.000000667 27 6 -0.000000393 -0.000002902 -0.000000451 28 6 -0.000000309 -0.000002714 0.000000136 29 6 -0.000000182 -0.000002196 0.000000378 30 6 -0.000000268 -0.000001873 0.000000378 31 6 -0.000000534 -0.000003124 0.000000835 32 1 0.000000327 0.000002820 -0.000000710 33 1 0.000000306 0.000001824 0.000000770 34 1 0.000000080 0.000001041 -0.000000588 35 1 0.000000174 0.000001162 0.000001119 36 1 0.000000029 0.000000080 0.000000433 37 1 -0.000000220 -0.000001021 -0.000001397 38 1 -0.000000294 -0.000001941 -0.000001011 39 1 -0.000000404 -0.000002904 -0.000000587 40 1 -0.000000320 -0.000002366 0.000001137 41 1 -0.000000225 -0.000001456 0.000000732 42 1 0.000000131 0.000000838 0.000000445 43 1 0.000000079 0.000000772 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000080 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 31 36 DE= 3.00D-11 DEPred=-6.67D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 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 --- 0.00056 0.00155 0.00269 0.00390 0.00820 Eigenvalues --- 0.01185 0.01468 0.01499 0.01686 0.01775 Eigenvalues --- 0.01800 0.01882 0.01902 0.01990 0.02075 Eigenvalues --- 0.02096 0.02145 0.02150 0.02166 0.02184 Eigenvalues --- 0.02194 0.02206 0.02219 0.02233 0.02348 Eigenvalues --- 0.02429 0.02456 0.02518 0.02571 0.02603 Eigenvalues --- 0.02794 0.03257 0.04475 0.04932 0.05700 Eigenvalues --- 0.05790 0.05966 0.06553 0.06704 0.07163 Eigenvalues --- 0.07950 0.08534 0.09140 0.10045 0.12572 Eigenvalues --- 0.13052 0.14101 0.15729 0.15837 0.15972 Eigenvalues --- 0.15992 0.16003 0.16012 0.16016 0.16085 Eigenvalues --- 0.16315 0.16925 0.17925 0.19419 0.20841 Eigenvalues --- 0.22018 0.22369 0.22728 0.22887 0.23849 Eigenvalues --- 0.23864 0.24159 0.24417 0.24682 0.24882 Eigenvalues --- 0.25319 0.25967 0.26116 0.27552 0.28193 Eigenvalues --- 0.29841 0.29921 0.30849 0.31498 0.32410 Eigenvalues --- 0.33228 0.33821 0.34330 0.34761 0.34965 Eigenvalues --- 0.35005 0.35180 0.35254 0.35304 0.35433 Eigenvalues --- 0.35438 0.35459 0.35579 0.35681 0.35938 Eigenvalues --- 0.36015 0.36363 0.37693 0.39981 0.41989 Eigenvalues --- 0.42492 0.43604 0.45640 0.45764 0.46488 Eigenvalues --- 0.46678 0.47831 0.48291 0.49051 0.50217 Eigenvalues --- 0.50653 0.51488 0.52050 0.52296 0.53640 Eigenvalues --- 0.55151 0.56448 0.56885 0.58663 0.61648 Eigenvalues --- 0.64506 0.67086 1.29727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.53985977D-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: 0.08467 0.91533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 -0.00000 0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 0.00000 0.00000 -0.00000 0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 0.00000 -0.00000 0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 -0.00000 0.00000 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-0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 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 0.000023 0.000004 NO Predicted change in Energy=-4.826777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645132 5.301629 7.296114 2 9 0 -1.111912 7.922449 3.842367 3 9 0 3.888850 9.620148 3.882923 4 8 0 3.114656 5.624688 4.903581 5 1 0 3.256952 5.387659 3.965532 6 7 0 5.257025 7.456371 0.950429 7 7 0 4.349962 6.052623 2.458205 8 7 0 4.951449 7.088117 3.082301 9 7 0 2.054003 7.542725 8.479276 10 7 0 -0.390165 9.412777 15.447085 11 6 0 4.556463 6.319417 1.181177 12 6 0 5.483762 7.914229 2.169953 13 6 0 4.939318 7.173505 4.534676 14 6 0 3.539411 6.927132 5.063145 15 6 0 2.419422 8.005668 4.927145 16 6 0 1.063411 7.509865 4.594785 17 6 0 0.117147 8.360933 4.154767 18 6 0 0.345945 9.792228 4.256811 19 6 0 1.633663 10.180337 4.202870 20 6 0 2.659078 9.344722 4.365095 21 6 0 3.075022 7.578009 6.296460 22 6 0 2.295496 6.918086 7.364543 23 6 0 1.007634 5.523136 8.871710 24 6 0 1.323195 6.765197 9.350996 25 6 0 0.953162 7.318316 10.667586 26 6 0 0.298383 6.535103 11.627691 27 6 0 -0.050354 7.068914 12.857899 28 6 0 0.258118 8.404345 13.144485 29 6 0 0.915370 9.196426 12.196928 30 6 0 1.258432 8.651900 10.968447 31 6 0 -0.101011 8.962894 14.419942 32 1 0 4.188701 5.671976 0.398406 33 1 0 6.011309 8.818203 2.437769 34 1 0 0.834126 6.459064 4.721739 35 1 0 -0.485238 10.428300 4.556066 36 1 0 3.702327 8.371883 6.689603 37 1 0 0.442993 4.734743 9.347395 38 1 0 0.061181 5.497414 11.420218 39 1 0 -0.556577 6.459347 13.597741 40 1 0 1.152020 10.229480 12.425718 41 1 0 1.766934 9.255905 10.226622 42 1 0 5.325789 8.148513 4.820405 43 1 0 5.584417 6.391626 4.944395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137933 0.000000 3 F 5.944220 5.281235 0.000000 4 O 2.826320 4.926434 4.195810 0.000000 5 H 3.701100 5.052455 4.280197 0.977940 0.000000 6 N 7.612910 7.010270 3.892731 4.855123 4.167818 7 N 5.593340 5.936684 3.869067 2.772899 1.977089 8 N 5.646193 6.167508 2.860296 2.971951 2.557924 9 N 2.567014 5.627445 5.367384 4.193978 5.144442 10 N 9.353197 11.722264 12.332186 11.738776 12.701539 11 C 6.848664 6.463908 4.317402 4.051882 3.210847 12 C 6.916522 6.804406 2.896234 4.281049 3.816588 13 C 4.688403 6.136578 2.741227 2.421635 2.518636 14 C 3.349135 4.910780 2.960974 1.379217 1.911679 15 C 3.677413 3.695131 2.419951 2.480518 2.912066 16 C 3.537214 2.338458 3.597659 2.803008 3.116303 17 C 4.643505 1.341807 3.985632 4.127084 4.328342 18 C 5.575906 2.406904 3.566732 5.045043 5.287630 19 C 5.776684 3.572982 2.345644 4.841309 5.065685 20 C 5.095641 4.064046 1.349329 3.786314 4.021872 21 C 2.868065 4.865349 3.264630 2.399405 3.203741 22 C 1.743728 5.002489 4.686320 2.898316 3.849659 23 C 1.714051 5.961834 7.069293 4.493985 5.398923 24 C 2.543268 6.133023 6.680805 4.928447 5.885596 25 C 3.989069 7.156334 7.742632 6.384684 7.345231 26 C 4.700824 8.032741 9.076915 7.346693 8.293276 27 C 6.077122 9.117853 10.127997 8.681834 9.635304 28 C 6.764178 9.414808 10.021823 9.154169 10.116649 29 C 6.302379 8.690891 8.839899 8.413507 9.367262 30 C 4.985969 7.545306 7.619794 7.027957 7.980612 31 C 8.197731 10.676588 11.286263 10.585143 11.547853 32 H 7.361064 6.709842 5.274451 4.631674 3.697753 33 H 7.418444 7.315432 2.690060 4.966827 4.657164 34 H 2.936800 2.588794 4.475198 2.435173 2.754967 35 H 6.191049 2.679809 4.498764 6.012877 6.305615 36 H 3.745179 5.611207 3.077403 3.329012 4.065036 37 H 2.444228 6.548628 8.099479 5.260919 6.108119 38 H 4.422156 8.042435 9.405254 7.197671 8.111556 39 H 6.774831 9.880101 11.141372 9.474335 10.414939 40 H 7.130197 9.171788 8.991155 9.035408 9.972398 41 H 4.923313 7.129136 6.699083 6.583074 7.508977 42 H 5.270779 6.515493 2.260393 3.356445 3.554323 43 H 4.715574 6.956918 3.798030 2.586422 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614010 6.142410 0.000000 10 N 15.680284 14.229210 13.668385 7.617178 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412791 12 C 1.322227 2.198675 1.340968 7.190884 14.595577 13 C 3.609402 2.432169 1.454933 4.901146 12.349024 14 C 4.488288 2.864868 2.437932 3.775625 11.377443 15 C 4.916095 3.692835 3.264430 3.600762 10.979202 16 C 5.556131 4.182098 4.193128 4.008943 11.113342 17 C 6.124081 5.111100 5.112800 4.808561 11.352540 18 C 6.364518 5.766435 5.468304 5.080053 11.220876 19 C 5.579168 5.240244 4.671745 5.041957 11.450650 20 C 4.687765 4.163320 3.463061 4.532086 11.494043 21 C 5.775464 4.322554 3.753903 2.410065 9.955292 22 C 7.085285 5.389063 5.041883 1.300432 8.874894 23 C 9.194640 7.251520 7.177750 2.308166 7.766512 24 C 9.301734 7.561722 7.250175 1.377870 6.863497 25 C 10.628520 8.974082 8.577636 2.459859 5.388404 26 C 11.808505 10.036311 9.745795 3.742996 4.831447 27 C 13.042478 11.337956 10.980925 4.881101 3.508996 28 C 13.212976 11.682053 11.180669 5.072649 2.595991 29 C 12.180374 10.794565 10.188784 4.225180 3.509237 30 C 10.852591 9.420085 8.847321 2.838868 4.832701 31 C 14.574153 13.090606 12.553256 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168560 33 H 2.153070 3.226287 2.128831 7.333957 14.511192 34 H 5.897409 4.201176 4.476138 4.096524 11.191798 35 H 7.403146 6.850308 6.548768 5.492346 10.938675 36 H 6.016093 4.868586 4.027529 2.570487 9.722419 37 H 10.054412 8.028832 8.069445 3.351678 7.732035 38 H 11.851193 9.950857 9.796219 4.099240 5.634664 39 H 13.955161 12.179031 11.887311 5.847009 3.488627 40 H 12.498939 11.270505 10.564244 4.858665 3.489125 41 H 10.073074 8.790981 8.116758 2.463861 5.650745 42 H 3.931986 3.305296 2.070163 4.945594 12.132469 43 H 4.146400 2.796416 2.086418 5.126816 12.455098 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630622 4.123184 2.682610 1.560805 0.000000 16 C 5.027057 5.057947 3.890939 2.586410 1.481571 17 C 5.719926 5.739302 4.980728 3.820057 2.454232 18 C 6.264854 5.854828 5.294713 4.365452 2.817880 19 C 5.707897 4.908285 4.480903 3.867207 2.423051 20 C 4.784336 3.852765 3.153162 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671910 23 C 8.507206 8.406342 6.082081 4.783959 4.869877 24 C 8.797652 8.378422 6.036555 4.829441 4.723446 25 C 10.196741 9.648378 7.315941 6.184777 5.964481 26 C 11.283059 10.873773 8.500393 7.331521 7.180438 27 C 12.574988 12.065371 9.704834 8.582814 8.359076 28 C 12.881904 12.165029 9.877116 8.846304 8.506166 29 C 11.953306 11.092991 8.887883 7.932600 7.518632 30 C 10.588113 9.788312 7.558305 6.561271 6.185697 31 C 14.280929 13.503762 11.239453 10.244347 9.868235 32 H 1.080351 3.137398 4.463938 4.874093 5.393138 33 H 3.152702 1.080370 2.872493 4.071736 4.445094 34 H 5.139151 5.499839 4.171093 2.766625 2.224261 35 H 7.327451 6.902394 6.326132 5.358461 3.800513 36 H 5.940112 4.879569 2.758617 2.181562 2.210479 37 H 9.280029 9.329209 7.023301 5.722689 5.843272 38 H 11.212547 10.991486 8.603266 7.386105 7.349329 39 H 13.428843 13.007563 10.623277 9.478147 9.296608 40 H 12.382186 11.371239 9.270984 8.415023 7.923399 41 H 9.910828 8.973562 6.840954 5.935179 5.483912 42 H 4.145050 2.665472 1.087033 2.177576 2.911832 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635701 3.734815 4.063347 3.637684 2.650369 22 C 3.088656 4.138801 4.660411 4.590913 3.875235 23 C 4.716173 5.576344 6.321413 6.624160 6.135256 24 C 4.821158 5.567919 6.005718 6.185691 5.770420 25 C 6.076821 6.648517 6.898332 7.102591 6.836510 26 C 7.141232 7.694874 8.058597 8.378464 8.137084 27 C 8.349488 8.800106 9.030626 9.350208 9.200437 28 C 8.634000 8.990928 8.995815 9.219477 9.150225 29 C 7.788388 8.124750 7.982774 8.086346 8.024969 30 C 6.478105 6.914725 6.868700 6.946218 6.785726 31 C 10.000044 10.285123 10.206703 10.434549 10.433783 32 H 5.545707 6.157783 6.828655 6.428646 5.618134 33 H 5.553933 6.156162 6.029427 4.912716 3.902469 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381912 3.705903 2.727292 37 H 5.538368 6.341830 7.176462 7.585402 7.140466 38 H 7.186164 7.809587 8.357087 8.746003 8.445449 39 H 9.207669 9.656070 9.958695 10.339561 10.193507 40 H 8.290215 8.542310 8.220218 8.237088 8.247889 41 H 5.938113 6.355328 6.159991 6.095730 5.929697 42 H 4.315859 5.255297 5.274303 4.259279 2.957967 43 H 4.670352 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613828 2.216921 1.368214 0.000000 25 C 4.865848 3.587776 2.539845 1.475221 0.000000 26 C 6.100770 4.723300 3.020355 2.507294 1.401414 27 C 7.285577 5.975175 4.404369 3.778525 2.422130 28 C 7.450720 6.306157 5.207662 4.267524 2.792414 29 C 6.488366 5.517928 4.955669 3.765173 2.422316 30 C 5.126471 4.131554 3.774701 2.485959 1.400769 31 C 8.831537 7.726781 6.621473 5.705475 4.230377 32 H 6.297640 7.325576 9.051972 9.463356 10.891978 33 H 5.004934 6.456843 8.791463 8.601509 9.775705 34 H 2.958614 3.054622 4.257737 4.665075 6.008792 35 H 4.881453 5.285984 6.701797 6.299215 7.006545 36 H 1.085500 2.132661 4.487574 3.914680 4.948965 37 H 4.931525 3.482880 1.080120 2.213032 2.945849 38 H 6.298016 4.843446 2.718700 2.735257 2.162815 39 H 8.230955 6.870045 5.065433 4.654238 3.406310 40 H 6.949535 6.155353 5.899279 4.635135 3.406676 41 H 4.469072 3.733132 4.043005 2.677173 2.147307 42 H 2.751393 4.143581 6.477046 6.201658 7.348375 43 H 3.087498 4.117193 6.093030 6.141310 7.420390 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915384 13.234801 13.615353 12.741333 11.366274 33 H 11.059147 12.181251 12.161590 11.016027 9.766779 34 H 6.927119 8.206785 8.663634 7.961043 6.633998 35 H 8.110420 8.966327 8.854937 7.865239 6.878562 36 H 6.272584 7.336771 7.316361 6.227169 4.935538 37 H 2.908944 4.244453 5.283753 5.315035 4.317044 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614931 9.729838 9.748695 8.658118 7.388857 43 H 8.522275 9.738218 9.983085 9.070069 7.753205 31 32 33 34 35 31 C 0.000000 32 H 15.027815 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059760 5.528461 6.130683 0.000000 35 H 9.979534 7.858400 7.020308 4.186048 0.000000 36 H 8.635555 6.863324 4.858878 3.969628 5.129964 37 H 6.626004 9.746442 9.768507 4.952066 7.499002 38 H 4.586305 11.770608 11.274576 6.811155 8.469285 39 H 2.674192 14.048489 13.162306 8.984290 9.874693 40 H 2.674183 13.215464 11.196586 8.583029 8.040620 41 H 4.599892 10.737938 8.881021 6.244693 6.213050 42 H 11.057326 5.194255 2.568147 4.799896 6.247827 43 H 11.345550 4.809567 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625649 2.241438 0.000000 39 H 8.337771 4.694554 2.459379 0.000000 40 H 6.546583 6.338053 4.959173 4.301958 0.000000 41 H 4.127680 4.792366 4.296571 4.958214 2.482336 42 H 2.485844 7.482590 8.848838 10.700333 8.921410 43 H 3.241826 6.968924 8.558156 10.611163 9.505023 41 42 43 41 H 0.000000 42 H 6.566501 0.000000 43 H 7.118932 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277569 0.0637769 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3784102119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000037 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1969 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1941. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1907 11. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000112 -0.000000112 -0.000001041 2 9 0.000000251 0.000001474 -0.000000033 3 9 0.000000291 0.000001324 0.000001012 4 8 0.000000053 0.000000767 -0.000000777 5 1 0.000000075 0.000001296 -0.000000950 6 7 0.000000316 0.000002507 0.000000123 7 7 0.000000224 0.000001959 -0.000000508 8 7 0.000000210 0.000001514 -0.000000085 9 7 -0.000000096 -0.000000666 -0.000000030 10 7 -0.000000455 -0.000003722 0.000000635 11 6 0.000000366 0.000002530 -0.000000476 12 6 0.000000289 0.000002041 0.000000370 13 6 0.000000156 0.000000917 -0.000000032 14 6 0.000000262 0.000000994 -0.000000168 15 6 -0.000000002 0.000000672 0.000000221 16 6 0.000000153 0.000001058 -0.000000149 17 6 0.000000175 0.000001401 0.000000178 18 6 0.000000174 0.000001191 0.000000893 19 6 0.000000187 0.000001218 0.000001147 20 6 0.000000262 0.000001149 0.000000786 21 6 -0.000000014 0.000000204 0.000000111 22 6 -0.000000024 -0.000000254 -0.000000310 23 6 -0.000000211 -0.000000869 -0.000000999 24 6 -0.000000130 -0.000001066 -0.000000451 25 6 -0.000000238 -0.000001640 -0.000000172 26 6 -0.000000358 -0.000002034 -0.000000510 27 6 -0.000000377 -0.000002650 -0.000000436 28 6 -0.000000337 -0.000002689 0.000000224 29 6 -0.000000262 -0.000002334 0.000000619 30 6 -0.000000200 -0.000001722 0.000000427 31 6 -0.000000444 -0.000003253 0.000000530 32 1 0.000000329 0.000002823 -0.000000721 33 1 0.000000332 0.000001866 0.000000773 34 1 0.000000089 0.000001028 -0.000000582 35 1 0.000000264 0.000001114 0.000001090 36 1 0.000000013 0.000000086 0.000000414 37 1 -0.000000219 -0.000001013 -0.000001360 38 1 -0.000000351 -0.000001943 -0.000001069 39 1 -0.000000449 -0.000002885 -0.000000666 40 1 -0.000000249 -0.000002416 0.000001122 41 1 -0.000000150 -0.000001482 0.000000726 42 1 0.000000147 0.000000836 0.000000446 43 1 0.000000065 0.000000780 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000023 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 31 37 DE= -1.59D-11 DEPred=-4.83D-11 R= 3.30D-01 Trust test= 3.30D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 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 0.00231 0.00309 0.00465 0.00820 Eigenvalues --- 0.01267 0.01473 0.01497 0.01688 0.01766 Eigenvalues --- 0.01802 0.01886 0.01935 0.02000 0.02077 Eigenvalues --- 0.02097 0.02145 0.02159 0.02163 0.02185 Eigenvalues --- 0.02194 0.02205 0.02218 0.02237 0.02360 Eigenvalues --- 0.02437 0.02464 0.02518 0.02572 0.02608 Eigenvalues --- 0.02823 0.03287 0.04548 0.04928 0.05694 Eigenvalues --- 0.05817 0.06020 0.06578 0.06797 0.07187 Eigenvalues --- 0.07957 0.08564 0.09160 0.10511 0.12657 Eigenvalues --- 0.13144 0.14215 0.15735 0.15847 0.15979 Eigenvalues --- 0.15995 0.16004 0.16010 0.16043 0.16086 Eigenvalues --- 0.16331 0.16997 0.17969 0.19526 0.20885 Eigenvalues --- 0.22012 0.22354 0.22808 0.22897 0.23847 Eigenvalues --- 0.23856 0.24188 0.24435 0.24722 0.24907 Eigenvalues --- 0.25372 0.26046 0.26160 0.27600 0.28329 Eigenvalues --- 0.29909 0.30036 0.30770 0.31562 0.32448 Eigenvalues --- 0.33254 0.33851 0.34368 0.34828 0.34932 Eigenvalues --- 0.35016 0.35204 0.35263 0.35309 0.35431 Eigenvalues --- 0.35446 0.35463 0.35578 0.35692 0.35945 Eigenvalues --- 0.36019 0.36553 0.37702 0.40044 0.41988 Eigenvalues --- 0.42492 0.43454 0.45764 0.45847 0.46535 Eigenvalues --- 0.46791 0.47754 0.48104 0.49080 0.50459 Eigenvalues --- 0.51023 0.51642 0.52044 0.52500 0.53638 Eigenvalues --- 0.55205 0.56587 0.56877 0.58731 0.62096 Eigenvalues --- 0.64629 0.67341 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.40137468D-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: 0.90189 0.09811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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-0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 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=-1.226750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645135 5.301628 7.296115 2 9 0 -1.111911 7.922446 3.842366 3 9 0 3.888850 9.620149 3.882925 4 8 0 3.114658 5.624687 4.903581 5 1 0 3.256952 5.387659 3.965532 6 7 0 5.257022 7.456373 0.950428 7 7 0 4.349959 6.052625 2.458204 8 7 0 4.951448 7.088118 3.082300 9 7 0 2.054004 7.542725 8.479277 10 7 0 -0.390169 9.412780 15.447083 11 6 0 4.556459 6.319420 1.181176 12 6 0 5.483761 7.914230 2.169953 13 6 0 4.939318 7.173505 4.534675 14 6 0 3.539413 6.927132 5.063146 15 6 0 2.419423 8.005667 4.927145 16 6 0 1.063412 7.509863 4.594785 17 6 0 0.117147 8.360931 4.154767 18 6 0 0.345945 9.792226 4.256813 19 6 0 1.633662 10.180336 4.202872 20 6 0 2.659078 9.344721 4.365096 21 6 0 3.075023 7.578008 6.296460 22 6 0 2.295497 6.918085 7.364543 23 6 0 1.007637 5.523135 8.871711 24 6 0 1.323197 6.765196 9.350996 25 6 0 0.953163 7.318316 10.667586 26 6 0 0.298380 6.535104 11.627689 27 6 0 -0.050358 7.068916 12.857897 28 6 0 0.258116 8.404346 13.144484 29 6 0 0.915373 9.196426 12.196929 30 6 0 1.258436 8.651899 10.968448 31 6 0 -0.101014 8.962895 14.419940 32 1 0 4.188695 5.671980 0.398405 33 1 0 6.011310 8.818203 2.437768 34 1 0 0.834128 6.459062 4.721738 35 1 0 -0.485239 10.428297 4.556068 36 1 0 3.702327 8.371884 6.689603 37 1 0 0.442997 4.734742 9.347397 38 1 0 0.061175 5.497417 11.420216 39 1 0 -0.556584 6.459350 13.597738 40 1 0 1.152025 10.229479 12.425720 41 1 0 1.766942 9.255903 10.226624 42 1 0 5.325790 8.148513 4.820405 43 1 0 5.584418 6.391625 4.944393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137935 0.000000 3 F 5.944220 5.281235 0.000000 4 O 2.826320 4.926434 4.195811 0.000000 5 H 3.701100 5.052452 4.280198 0.977940 0.000000 6 N 7.612911 7.010266 3.892732 4.855123 4.167819 7 N 5.593340 5.936679 3.869067 2.772899 1.977089 8 N 5.646193 6.167506 2.860296 2.971951 2.557925 9 N 2.567014 5.627445 5.367383 4.193978 5.144442 10 N 9.353197 11.722263 12.332183 11.738777 12.701539 11 C 6.848664 6.463903 4.317402 4.051882 3.210847 12 C 6.916523 6.804405 2.896235 4.281049 3.816589 13 C 4.688403 6.136577 2.741228 2.421635 2.518636 14 C 3.349135 4.910780 2.960974 1.379217 1.911679 15 C 3.677413 3.695130 2.419951 2.480518 2.912064 16 C 3.537216 2.338458 3.597659 2.803008 3.116301 17 C 4.643506 1.341807 3.985633 4.127084 4.328340 18 C 5.575906 2.406904 3.566732 5.045043 5.287628 19 C 5.776684 3.572982 2.345644 4.841309 5.065684 20 C 5.095642 4.064046 1.349329 3.786314 4.021871 21 C 2.868065 4.865350 3.264629 2.399405 3.203741 22 C 1.743728 5.002489 4.686319 2.898316 3.849659 23 C 1.714051 5.961836 7.069292 4.493986 5.398923 24 C 2.543268 6.133024 6.680803 4.928448 5.885596 25 C 3.989069 7.156335 7.742630 6.384684 7.345231 26 C 4.700824 8.032739 9.076913 7.346694 8.293277 27 C 6.077122 9.117850 10.127994 8.681835 9.635304 28 C 6.764178 9.414807 10.021820 9.154170 10.116649 29 C 6.302379 8.690893 8.839896 8.413507 9.367262 30 C 4.985969 7.545309 7.619791 7.027957 7.980612 31 C 8.197731 10.676587 11.286260 10.585144 11.547853 32 H 7.361064 6.709835 5.274451 4.631674 3.697753 33 H 7.418445 7.315432 2.690062 4.966827 4.657165 34 H 2.936802 2.588794 4.475199 2.435172 2.754964 35 H 6.191049 2.679809 4.498764 6.012876 6.305613 36 H 3.745180 5.611206 3.077401 3.329012 4.065036 37 H 2.444228 6.548630 8.099479 5.260920 6.108119 38 H 4.422156 8.042431 9.405252 7.197672 8.111556 39 H 6.774831 9.880096 11.141369 9.474336 10.414940 40 H 7.130197 9.171791 8.991153 9.035408 9.972398 41 H 4.923313 7.129141 6.699081 6.583074 7.508976 42 H 5.270780 6.515494 2.260394 3.356445 3.554323 43 H 4.715575 6.956917 3.798030 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142410 0.000000 10 N 15.680284 14.229210 13.668386 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412790 12 C 1.322227 2.198675 1.340968 7.190884 14.595578 13 C 3.609402 2.432169 1.454933 4.901147 12.349025 14 C 4.488288 2.864868 2.437931 3.775625 11.377443 15 C 4.916093 3.692832 3.264429 3.600762 10.979201 16 C 5.556129 4.182094 4.193126 4.008944 11.113342 17 C 6.124078 5.111096 5.112798 4.808561 11.352539 18 C 6.364516 5.766431 5.468303 5.080051 11.220873 19 C 5.579167 5.240241 4.671745 5.041956 11.450647 20 C 4.687764 4.163317 3.463060 4.532084 11.494041 21 C 5.775463 4.322553 3.753903 2.410065 9.955292 22 C 7.085285 5.389062 5.041884 1.300432 8.874895 23 C 9.194641 7.251520 7.177750 2.308166 7.766512 24 C 9.301734 7.561721 7.250175 1.377870 6.863497 25 C 10.628520 8.974082 8.577636 2.459860 5.388405 26 C 11.808505 10.036311 9.745796 3.742996 4.831447 27 C 13.042478 11.337956 10.980925 4.881101 3.508996 28 C 13.212976 11.682053 11.180669 5.072649 2.595991 29 C 12.180373 10.794565 10.188784 4.225180 3.509238 30 C 10.852590 9.420085 8.847320 2.838868 4.832702 31 C 14.574153 13.090606 12.553256 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564874 16.168558 33 H 2.153070 3.226287 2.128831 7.333958 14.511193 34 H 5.897406 4.201172 4.476136 4.096525 11.191799 35 H 7.403143 6.850305 6.548767 5.492344 10.938670 36 H 6.016093 4.868585 4.027529 2.570487 9.722419 37 H 10.054412 8.028832 8.069446 3.351678 7.732035 38 H 11.851194 9.950858 9.796220 4.099241 5.634664 39 H 13.955161 12.179031 11.887312 5.847009 3.488627 40 H 12.498938 11.270504 10.564244 4.858665 3.489125 41 H 10.073073 8.790980 8.116757 2.463861 5.650745 42 H 3.931985 3.305296 2.070163 4.945595 12.132471 43 H 4.146400 2.796416 2.086418 5.126817 12.455101 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123183 2.682610 1.560804 0.000000 16 C 5.027053 5.057945 3.890939 2.586410 1.481570 17 C 5.719921 5.739301 4.980727 3.820057 2.454232 18 C 6.264850 5.854827 5.294713 4.365452 2.817880 19 C 5.707894 4.908285 4.480903 3.867208 2.423051 20 C 4.784334 3.852764 3.153163 2.665896 1.471870 21 C 5.472187 4.789899 2.596749 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671910 23 C 8.507205 8.406342 6.082082 4.783959 4.869877 24 C 8.797651 8.378422 6.036555 4.829441 4.723446 25 C 10.196741 9.648379 7.315942 6.184777 5.964481 26 C 11.283058 10.873774 8.500395 7.331522 7.180437 27 C 12.574988 12.065371 9.704835 8.582814 8.359076 28 C 12.881903 12.165029 9.877117 8.846305 8.506166 29 C 11.953305 11.092991 8.887884 7.932600 7.518632 30 C 10.588112 9.788312 7.558305 6.561271 6.185697 31 C 14.280928 13.503763 11.239454 10.244347 9.868234 32 H 1.080351 3.137398 4.463938 4.874092 5.393135 33 H 3.152702 1.080370 2.872493 4.071736 4.445094 34 H 5.139147 5.499838 4.171092 2.766625 2.224261 35 H 7.327447 6.902394 6.326132 5.358461 3.800512 36 H 5.940111 4.879569 2.758618 2.181562 2.210479 37 H 9.280030 9.329210 7.023302 5.722689 5.843273 38 H 11.212547 10.991487 8.603268 7.386106 7.349328 39 H 13.428842 13.007564 10.623279 9.478147 9.296607 40 H 12.382185 11.371239 9.270984 8.415023 7.923399 41 H 9.910827 8.973561 6.840953 5.935179 5.483913 42 H 4.145050 2.665472 1.087033 2.177577 2.911832 43 H 3.901758 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635702 3.734816 4.063347 3.637684 2.650369 22 C 3.088657 4.138801 4.660411 4.590912 3.875234 23 C 4.716175 5.576345 6.321413 6.624160 6.135256 24 C 4.821159 5.567919 6.005717 6.185690 5.770419 25 C 6.076822 6.648517 6.898330 7.102589 6.836508 26 C 7.141231 7.694872 8.058593 8.378461 8.137082 27 C 8.349487 8.800104 9.030621 9.350204 9.200435 28 C 8.634001 8.990927 8.995812 9.219474 9.150223 29 C 7.788389 8.124751 7.982773 8.086344 8.024968 30 C 6.478107 6.914727 6.868700 6.946217 6.785725 31 C 10.000044 10.285122 10.206700 10.434546 10.433781 32 H 5.545702 6.157777 6.828650 6.428642 5.618131 33 H 5.553933 6.156163 6.029428 4.912718 3.902470 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381911 3.705902 2.727291 37 H 5.538370 6.341832 7.176462 7.585402 7.140466 38 H 7.186162 7.809583 8.357082 8.745999 8.445446 39 H 9.207667 9.656066 9.958690 10.339556 10.193504 40 H 8.290217 8.542312 8.220219 8.237088 8.247888 41 H 5.938117 6.355332 6.159994 6.095731 5.929698 42 H 4.315860 5.255298 5.274304 4.259280 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539845 1.475221 0.000000 26 C 6.100770 4.723301 3.020355 2.507294 1.401414 27 C 7.285577 5.975175 4.404369 3.778525 2.422130 28 C 7.450720 6.306157 5.207662 4.267524 2.792414 29 C 6.488366 5.517929 4.955669 3.765174 2.422316 30 C 5.126471 4.131554 3.774702 2.485959 1.400769 31 C 8.831537 7.726781 6.621473 5.705476 4.230377 32 H 6.297639 7.325575 9.051972 9.463355 10.891977 33 H 5.004935 6.456843 8.791464 8.601510 9.775706 34 H 2.958615 3.054623 4.257739 4.665077 6.008794 35 H 4.881452 5.285983 6.701796 6.299213 7.006542 36 H 1.085500 2.132662 4.487574 3.914680 4.948965 37 H 4.931525 3.482880 1.080120 2.213032 2.945849 38 H 6.298016 4.843446 2.718699 2.735257 2.162815 39 H 8.230955 6.870045 5.065433 4.654238 3.406310 40 H 6.949535 6.155353 5.899279 4.635135 3.406676 41 H 4.469072 3.733132 4.043005 2.677173 2.147306 42 H 2.751394 4.143581 6.477047 6.201659 7.348376 43 H 3.087499 4.117194 6.093031 6.141312 7.420392 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915383 13.234800 13.615352 12.741331 11.366272 33 H 11.059148 12.181252 12.161591 11.016027 9.766779 34 H 6.927119 8.206785 8.663635 7.961045 6.634001 35 H 8.110415 8.966321 8.854933 7.865238 6.878561 36 H 6.272584 7.336772 7.316361 6.227168 4.935537 37 H 2.908944 4.244452 5.283753 5.315035 4.317044 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614933 9.729839 9.748696 8.658118 7.388857 43 H 8.522279 9.738222 9.983087 9.070070 7.753206 31 32 33 34 35 31 C 0.000000 32 H 15.027813 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059762 5.528456 6.130683 0.000000 35 H 9.979529 7.858395 7.020309 4.186048 0.000000 36 H 8.635555 6.863323 4.858879 3.969628 5.129962 37 H 6.626004 9.746442 9.768508 4.952069 7.499001 38 H 4.586305 11.770607 11.274577 6.811154 8.469278 39 H 2.674192 14.048488 13.162308 8.984289 9.874686 40 H 2.674183 13.215463 11.196586 8.583032 8.040620 41 H 4.599892 10.737937 8.881021 6.244697 6.213053 42 H 11.057328 5.194255 2.568147 4.799897 6.247827 43 H 11.345552 4.809567 3.514781 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625650 2.241436 0.000000 39 H 8.337772 4.694553 2.459379 0.000000 40 H 6.546582 6.338054 4.959173 4.301958 0.000000 41 H 4.127678 4.792366 4.296571 4.958214 2.482336 42 H 2.485846 7.482590 8.848841 10.700335 8.921410 43 H 3.241828 6.968925 8.558160 10.611167 9.505024 41 42 43 41 H 0.000000 42 H 6.566500 0.000000 43 H 7.118931 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277570 0.0637769 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3784634441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2814 1305. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000108 -0.000001064 2 9 0.000000287 0.000001484 -0.000000025 3 9 0.000000327 0.000001299 0.000000954 4 8 0.000000042 0.000000838 -0.000000764 5 1 0.000000103 0.000001294 -0.000000937 6 7 0.000000376 0.000002534 0.000000087 7 7 0.000000250 0.000001957 -0.000000505 8 7 0.000000165 0.000001527 -0.000000057 9 7 -0.000000011 -0.000000677 -0.000000029 10 7 -0.000000433 -0.000003741 0.000000648 11 6 0.000000372 0.000002493 -0.000000415 12 6 0.000000239 0.000002037 0.000000348 13 6 0.000000139 0.000000950 -0.000000051 14 6 0.000000220 0.000000855 -0.000000177 15 6 0.000000110 0.000000697 0.000000266 16 6 0.000000069 0.000001090 -0.000000154 17 6 0.000000148 0.000001396 0.000000200 18 6 0.000000206 0.000001200 0.000000868 19 6 0.000000060 0.000001245 0.000001119 20 6 0.000000287 0.000001138 0.000000887 21 6 -0.000000035 0.000000238 0.000000020 22 6 -0.000000047 -0.000000239 -0.000000270 23 6 -0.000000213 -0.000000892 -0.000001016 24 6 -0.000000166 -0.000001063 -0.000000477 25 6 -0.000000266 -0.000001635 -0.000000174 26 6 -0.000000332 -0.000002064 -0.000000505 27 6 -0.000000346 -0.000002646 -0.000000389 28 6 -0.000000337 -0.000002720 0.000000215 29 6 -0.000000288 -0.000002299 0.000000599 30 6 -0.000000231 -0.000001700 0.000000419 31 6 -0.000000457 -0.000003237 0.000000531 32 1 0.000000347 0.000002818 -0.000000724 33 1 0.000000321 0.000001876 0.000000777 34 1 0.000000097 0.000001003 -0.000000569 35 1 0.000000285 0.000001096 0.000001072 36 1 0.000000031 0.000000065 0.000000430 37 1 -0.000000231 -0.000001019 -0.000001373 38 1 -0.000000312 -0.000001941 -0.000001055 39 1 -0.000000411 -0.000002890 -0.000000652 40 1 -0.000000279 -0.000002413 0.000001112 41 1 -0.000000179 -0.000001466 0.000000702 42 1 0.000000139 0.000000838 0.000000451 43 1 0.000000069 0.000000782 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003741 RMS 0.000001087 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 0.000000047 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 31 38 DE= -1.18D-11 DEPred=-1.23D-12 R= 9.64D+00 Trust test= 9.64D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 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 --- 0.00034 0.00156 0.00316 0.00388 0.00832 Eigenvalues --- 0.01189 0.01491 0.01501 0.01688 0.01771 Eigenvalues --- 0.01802 0.01885 0.01911 0.01992 0.02075 Eigenvalues --- 0.02096 0.02144 0.02154 0.02165 0.02184 Eigenvalues --- 0.02199 0.02206 0.02219 0.02233 0.02349 Eigenvalues --- 0.02438 0.02465 0.02518 0.02578 0.02615 Eigenvalues --- 0.02830 0.03256 0.04440 0.04961 0.05707 Eigenvalues --- 0.05801 0.06007 0.06566 0.06696 0.07195 Eigenvalues --- 0.08004 0.08532 0.09152 0.10124 0.12651 Eigenvalues --- 0.13124 0.14077 0.15766 0.15870 0.15951 Eigenvalues --- 0.15988 0.16002 0.16008 0.16014 0.16094 Eigenvalues --- 0.16305 0.16942 0.17936 0.19464 0.20837 Eigenvalues --- 0.22018 0.22353 0.22766 0.22901 0.23853 Eigenvalues --- 0.23915 0.24166 0.24414 0.24653 0.24909 Eigenvalues --- 0.25359 0.26020 0.26202 0.27592 0.28298 Eigenvalues --- 0.29717 0.29936 0.30762 0.31584 0.32407 Eigenvalues --- 0.33266 0.33876 0.34323 0.34813 0.34952 Eigenvalues --- 0.35024 0.35199 0.35265 0.35309 0.35431 Eigenvalues --- 0.35450 0.35466 0.35577 0.35687 0.35946 Eigenvalues --- 0.36023 0.36471 0.37907 0.39971 0.41980 Eigenvalues --- 0.42490 0.44150 0.45757 0.45770 0.46509 Eigenvalues --- 0.46767 0.47781 0.48369 0.49072 0.50222 Eigenvalues --- 0.50601 0.51567 0.52055 0.52417 0.53617 Eigenvalues --- 0.55146 0.56472 0.56862 0.58769 0.61962 Eigenvalues --- 0.64579 0.67182 1.29726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.43803597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16049 0.83951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 0.00000 -0.00000 0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94949 0.00000 0.00000 -0.00000 0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 0.00000 0.00000 2.77755 R23 2.79976 0.00000 0.00000 -0.00000 0.00000 2.79976 R24 2.78143 0.00000 -0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 -0.00000 0.00000 -0.00000 2.98058 R26 2.54472 0.00000 -0.00000 0.00000 -0.00000 2.54472 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74587 -0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 -0.00000 0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 0.00000 -0.00000 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0.00000 0.01214 D91 0.00500 -0.00000 0.00000 -0.00000 0.00000 0.00500 D92 -3.13075 0.00000 0.00000 -0.00000 0.00000 -3.13075 D93 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D94 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D95 -0.00389 -0.00000 -0.00000 0.00000 -0.00000 -0.00389 D96 3.13883 0.00000 -0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 -0.00000 0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13328 D100 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D101 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D103 3.13775 -0.00000 -0.00000 0.00000 -0.00000 3.13775 D104 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D105 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 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=-3.235530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645126 5.301632 7.296112 2 9 0 -1.111911 7.922445 3.842357 3 9 0 3.888849 9.620150 3.882925 4 8 0 3.114656 5.624688 4.903582 5 1 0 3.256953 5.387659 3.965533 6 7 0 5.257027 7.456371 0.950430 7 7 0 4.349965 6.052622 2.458208 8 7 0 4.951450 7.088118 3.082303 9 7 0 2.054001 7.542726 8.479276 10 7 0 -0.390157 9.412775 15.447089 11 6 0 4.556467 6.319416 1.181179 12 6 0 5.483762 7.914230 2.169955 13 6 0 4.939317 7.173507 4.534678 14 6 0 3.539410 6.927133 5.063146 15 6 0 2.419421 8.005668 4.927143 16 6 0 1.063410 7.509864 4.594780 17 6 0 0.117146 8.360931 4.154760 18 6 0 0.345943 9.792225 4.256806 19 6 0 1.633660 10.180336 4.202867 20 6 0 2.659076 9.344722 4.365093 21 6 0 3.075019 7.578010 6.296459 22 6 0 2.295492 6.918087 7.364542 23 6 0 1.007630 5.523138 8.871709 24 6 0 1.323193 6.765198 9.350996 25 6 0 0.953162 7.318317 10.667587 26 6 0 0.298381 6.535104 11.627691 27 6 0 -0.050354 7.068914 12.857899 28 6 0 0.258121 8.404343 13.144488 29 6 0 0.915375 9.196425 12.196932 30 6 0 1.258436 8.651899 10.968450 31 6 0 -0.101005 8.962892 14.419945 32 1 0 4.188707 5.671973 0.398409 33 1 0 6.011308 8.818205 2.437770 34 1 0 0.834126 6.459062 4.721733 35 1 0 -0.485241 10.428296 4.556059 36 1 0 3.702322 8.371886 6.689603 37 1 0 0.442988 4.734746 9.347394 38 1 0 0.061176 5.497416 11.420216 39 1 0 -0.556578 6.459347 13.597741 40 1 0 1.152028 10.229477 12.425723 41 1 0 1.766940 9.255904 10.226625 42 1 0 5.325787 8.148515 4.820407 43 1 0 5.584417 6.391628 4.944398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137931 0.000000 3 F 5.944219 5.281235 0.000000 4 O 2.826321 4.926434 4.195811 0.000000 5 H 3.701101 5.052454 4.280198 0.977940 0.000000 6 N 7.612911 7.010267 3.892734 4.855123 4.167818 7 N 5.593341 5.936683 3.869070 2.772899 1.977089 8 N 5.646194 6.167506 2.860297 2.971951 2.557924 9 N 2.567014 5.627451 5.367383 4.193978 5.144442 10 N 9.353197 11.722278 12.332185 11.738776 12.701539 11 C 6.848664 6.463906 4.317405 4.051882 3.210847 12 C 6.916523 6.804403 2.896235 4.281049 3.816588 13 C 4.688404 6.136577 2.741228 2.421635 2.518636 14 C 3.349135 4.910780 2.960974 1.379217 1.911679 15 C 3.677412 3.695130 2.419951 2.480518 2.912065 16 C 3.537213 2.338458 3.597659 2.803008 3.116302 17 C 4.643504 1.341807 3.985633 4.127084 4.328342 18 C 5.575903 2.406904 3.566732 5.045043 5.287629 19 C 5.776682 3.572982 2.345644 4.841309 5.065685 20 C 5.095640 4.064046 1.349329 3.786314 4.021872 21 C 2.868065 4.865350 3.264629 2.399405 3.203741 22 C 1.743728 5.002491 4.686319 2.898316 3.849659 23 C 1.714051 5.961837 7.069292 4.493986 5.398923 24 C 2.543268 6.133029 6.680804 4.928447 5.885597 25 C 3.989069 7.156344 7.742631 6.384684 7.345231 26 C 4.700824 8.032749 9.076914 7.346693 8.293277 27 C 6.077122 9.117862 10.127996 8.681834 9.635304 28 C 6.764178 9.414821 10.021822 9.154169 10.116649 29 C 6.302379 8.690905 8.839898 8.413507 9.367262 30 C 4.985969 7.545319 7.619793 7.027957 7.980612 31 C 8.197731 10.676602 11.286263 10.585143 11.547853 32 H 7.361065 6.709840 5.274454 4.631674 3.697753 33 H 7.418445 7.315429 2.690059 4.966826 4.657164 34 H 2.936800 2.588794 4.475199 2.435172 2.754965 35 H 6.191045 2.679809 4.498764 6.012876 6.305614 36 H 3.745180 5.611207 3.077401 3.329012 4.065036 37 H 2.444228 6.548631 8.099479 5.260920 6.108119 38 H 4.422156 8.042440 9.405252 7.197671 8.111556 39 H 6.774831 9.880109 11.141371 9.474335 10.414940 40 H 7.130197 9.171804 8.991155 9.035408 9.972398 41 H 4.923313 7.129149 6.699083 6.583074 7.508977 42 H 5.270781 6.515493 2.260393 3.356445 3.554323 43 H 4.715577 6.956917 3.798030 2.586422 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614010 6.142410 0.000000 10 N 15.680285 14.229211 13.668384 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412792 12 C 1.322227 2.198675 1.340968 7.190884 14.595577 13 C 3.609402 2.432169 1.454933 4.901146 12.349022 14 C 4.488288 2.864869 2.437931 3.775625 11.377443 15 C 4.916094 3.692835 3.264430 3.600764 10.979206 16 C 5.556129 4.182097 4.193127 4.008948 11.113350 17 C 6.124078 5.111099 5.112799 4.808566 11.352551 18 C 6.364517 5.766436 5.468304 5.080056 11.220886 19 C 5.579168 5.240245 4.671746 5.041959 11.450656 20 C 4.687765 4.163321 3.463061 4.532086 11.494046 21 C 5.775464 4.322554 3.753903 2.410065 9.955292 22 C 7.085285 5.389063 5.041884 1.300432 8.874895 23 C 9.194641 7.251521 7.177750 2.308166 7.766512 24 C 9.301734 7.561722 7.250174 1.377870 6.863497 25 C 10.628520 8.974083 8.577635 2.459860 5.388405 26 C 11.808505 10.036311 9.745795 3.742996 4.831447 27 C 13.042478 11.337956 10.980924 4.881101 3.508996 28 C 13.212976 11.682053 11.180668 5.072649 2.595991 29 C 12.180374 10.794566 10.188783 4.225180 3.509238 30 C 10.852591 9.420086 8.847320 2.838868 4.832702 31 C 14.574153 13.090607 12.553255 6.477073 1.158028 32 H 2.151769 2.100874 3.128983 8.564876 16.168561 33 H 2.153070 3.226287 2.128831 7.333957 14.511191 34 H 5.897406 4.201174 4.476136 4.096529 11.191807 35 H 7.403144 6.850309 6.548768 5.492349 10.938687 36 H 6.016093 4.868586 4.027529 2.570486 9.722418 37 H 10.054412 8.028833 8.069446 3.351678 7.732035 38 H 11.851193 9.950858 9.796219 4.099240 5.634664 39 H 13.955161 12.179031 11.887311 5.847009 3.488627 40 H 12.498939 11.270505 10.564243 4.858665 3.489125 41 H 10.073074 8.790981 8.116757 2.463861 5.650745 42 H 3.931986 3.305296 2.070163 4.945593 12.132467 43 H 4.146400 2.796415 2.086418 5.126814 12.455095 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622902 1.516482 0.000000 15 C 4.630622 4.123182 2.682610 1.560804 0.000000 16 C 5.027055 5.057944 3.890939 2.586410 1.481571 17 C 5.719925 5.739300 4.980727 3.820057 2.454232 18 C 6.264854 5.854827 5.294713 4.365452 2.817880 19 C 5.707898 4.908284 4.480903 3.867208 2.423052 20 C 4.784337 3.852764 3.153163 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610930 6.175848 3.881131 2.616073 2.671910 23 C 8.507206 8.406342 6.082082 4.783959 4.869878 24 C 8.797652 8.378422 6.036554 4.829441 4.723447 25 C 10.196742 9.648378 7.315940 6.184777 5.964484 26 C 11.283059 10.873772 8.500393 7.331521 7.180439 27 C 12.574989 12.065370 9.704833 8.582814 8.359079 28 C 12.881904 12.165028 9.877114 8.846304 8.506170 29 C 11.953306 11.092990 8.887881 7.932600 7.518636 30 C 10.588114 9.788311 7.558303 6.561271 6.185700 31 C 14.280930 13.503762 11.239451 10.244347 9.868238 32 H 1.080351 3.137398 4.463938 4.874093 5.393138 33 H 3.152702 1.080370 2.872493 4.071735 4.445092 34 H 5.139148 5.499836 4.171092 2.766625 2.224261 35 H 7.327451 6.902393 6.326132 5.358461 3.800512 36 H 5.940112 4.879569 2.758618 2.181562 2.210479 37 H 9.280030 9.329210 7.023302 5.722690 5.843273 38 H 11.212547 10.991486 8.603266 7.386105 7.349330 39 H 13.428843 13.007563 10.623276 9.478147 9.296610 40 H 12.382187 11.371238 9.270982 8.415023 7.923403 41 H 9.910829 8.973561 6.840952 5.935179 5.483916 42 H 4.145050 2.665472 1.087033 2.177576 2.911832 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635702 3.734816 4.063347 3.637684 2.650369 22 C 3.088658 4.138802 4.660411 4.590913 3.875234 23 C 4.716175 5.576346 6.321413 6.624160 6.135256 24 C 4.821162 5.567924 6.005721 6.185692 5.770420 25 C 6.076827 6.648524 6.898337 7.102594 6.836511 26 C 7.141237 7.694880 8.058601 8.378466 8.137085 27 C 8.349494 8.800113 9.030631 9.350211 9.200439 28 C 8.634008 8.990938 8.995823 9.219482 9.150228 29 C 7.788396 8.124761 7.982783 8.086352 8.024972 30 C 6.478113 6.914735 6.868708 6.946224 6.785728 31 C 10.000052 10.285133 10.206712 10.434555 10.433786 32 H 5.545706 6.157782 6.828656 6.428647 5.618135 33 H 5.553930 6.156159 6.029424 4.912715 3.902467 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381911 3.705902 2.727291 37 H 5.538370 6.341832 7.176462 7.585401 7.140466 38 H 7.186167 7.809590 8.357089 8.746003 8.445449 39 H 9.207674 9.656076 9.958700 10.339563 10.193508 40 H 8.290224 8.542322 8.220229 8.237096 8.247893 41 H 5.938122 6.355339 6.160001 6.095736 5.929701 42 H 4.315860 5.255297 5.274304 4.259279 2.957968 43 H 4.670352 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368214 0.000000 25 C 4.865847 3.587777 2.539845 1.475221 0.000000 26 C 6.100770 4.723301 3.020355 2.507294 1.401414 27 C 7.285577 5.975175 4.404369 3.778525 2.422130 28 C 7.450720 6.306157 5.207662 4.267524 2.792414 29 C 6.488366 5.517929 4.955669 3.765174 2.422316 30 C 5.126471 4.131554 3.774702 2.485959 1.400769 31 C 8.831537 7.726781 6.621473 5.705476 4.230377 32 H 6.297641 7.325577 9.051973 9.463357 10.891979 33 H 5.004933 6.456842 8.791463 8.601508 9.775704 34 H 2.958615 3.054625 4.257741 4.665081 6.008799 35 H 4.881452 5.285984 6.701796 6.299218 7.006550 36 H 1.085500 2.132661 4.487574 3.914679 4.948964 37 H 4.931525 3.482880 1.080120 2.213032 2.945849 38 H 6.298016 4.843446 2.718699 2.735257 2.162815 39 H 8.230955 6.870045 5.065433 4.654238 3.406310 40 H 6.949536 6.155353 5.899279 4.635135 3.406676 41 H 4.469072 3.733132 4.043005 2.677173 2.147306 42 H 2.751394 4.143581 6.477047 6.201658 7.348373 43 H 3.087499 4.117193 6.093031 6.141310 7.420388 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915385 13.234802 13.615355 12.741334 11.366275 33 H 11.059146 12.181250 12.161589 11.016025 9.766777 34 H 6.927125 8.206791 8.663642 7.961052 6.634006 35 H 8.110424 8.966333 8.854947 7.865251 6.878572 36 H 6.272583 7.336770 7.316359 6.227167 4.935536 37 H 2.908944 4.244452 5.283753 5.315035 4.317044 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614930 9.729837 9.748693 8.658115 7.388855 43 H 8.522274 9.738217 9.983082 9.070065 7.753202 31 32 33 34 35 31 C 0.000000 32 H 15.027816 0.000000 33 H 13.451908 4.168890 0.000000 34 H 10.059769 5.528458 6.130681 0.000000 35 H 9.979544 7.858401 7.020306 4.186048 0.000000 36 H 8.635553 6.863324 4.858878 3.969629 5.129962 37 H 6.626004 9.746442 9.768507 4.952070 7.499001 38 H 4.586305 11.770608 11.274575 6.811159 8.469286 39 H 2.674192 14.048490 13.162305 8.984296 9.874698 40 H 2.674183 13.215466 11.196584 8.583039 8.040634 41 H 4.599892 10.737940 8.881019 6.244702 6.213062 42 H 11.057324 5.194255 2.568147 4.799897 6.247827 43 H 11.345546 4.809566 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625649 2.241437 0.000000 39 H 8.337770 4.694553 2.459379 0.000000 40 H 6.546581 6.338053 4.959173 4.301958 0.000000 41 H 4.127677 4.792366 4.296571 4.958214 2.482336 42 H 2.485845 7.482591 8.848838 10.700332 8.921407 43 H 3.241827 6.968925 8.558155 10.611162 9.505019 41 42 43 41 H 0.000000 42 H 6.566499 0.000000 43 H 7.118928 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277568 0.0637769 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3782407412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2724 80. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000055 -0.000000124 -0.000001031 2 9 0.000000326 0.000001512 0.000000019 3 9 0.000000361 0.000001313 0.000000935 4 8 0.000000044 0.000000815 -0.000000776 5 1 0.000000073 0.000001307 -0.000000936 6 7 0.000000338 0.000002583 0.000000071 7 7 0.000000159 0.000002032 -0.000000511 8 7 0.000000246 0.000001436 -0.000000078 9 7 -0.000000101 -0.000000635 -0.000000075 10 7 -0.000000534 -0.000003694 0.000000558 11 6 0.000000229 0.000002542 -0.000000406 12 6 0.000000384 0.000001979 0.000000397 13 6 0.000000194 0.000000935 -0.000000068 14 6 0.000000226 0.000000868 -0.000000176 15 6 0.000000123 0.000000628 0.000000259 16 6 0.000000023 0.000001098 -0.000000221 17 6 0.000000120 0.000001454 0.000000183 18 6 0.000000179 0.000001133 0.000000924 19 6 0.000000025 0.000001297 0.000001162 20 6 0.000000287 0.000001140 0.000000838 21 6 -0.000000002 0.000000223 0.000000048 22 6 -0.000000035 -0.000000263 -0.000000259 23 6 -0.000000162 -0.000000911 -0.000000995 24 6 -0.000000181 -0.000001064 -0.000000477 25 6 -0.000000239 -0.000001642 -0.000000160 26 6 -0.000000345 -0.000002056 -0.000000518 27 6 -0.000000428 -0.000002757 -0.000000462 28 6 -0.000000323 -0.000002743 0.000000107 29 6 -0.000000210 -0.000002248 0.000000515 30 6 -0.000000164 -0.000001733 0.000000438 31 6 -0.000000451 -0.000003186 0.000000792 32 1 0.000000295 0.000002848 -0.000000732 33 1 0.000000362 0.000001849 0.000000776 34 1 0.000000102 0.000000993 -0.000000566 35 1 0.000000312 0.000001082 0.000001085 36 1 0.000000040 0.000000070 0.000000427 37 1 -0.000000218 -0.000001016 -0.000001367 38 1 -0.000000331 -0.000001926 -0.000001055 39 1 -0.000000459 -0.000002874 -0.000000648 40 1 -0.000000271 -0.000002403 0.000001131 41 1 -0.000000149 -0.000001480 0.000000725 42 1 0.000000153 0.000000835 0.000000455 43 1 0.000000055 0.000000780 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000098 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 31 39 DE= -1.91D-11 DEPred=-3.24D-12 R= 5.90D+00 Trust test= 5.90D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00011 0.00195 0.00315 0.00532 0.00840 Eigenvalues --- 0.01313 0.01485 0.01535 0.01688 0.01776 Eigenvalues --- 0.01810 0.01896 0.01963 0.02022 0.02085 Eigenvalues --- 0.02106 0.02145 0.02152 0.02164 0.02185 Eigenvalues --- 0.02202 0.02207 0.02219 0.02238 0.02380 Eigenvalues --- 0.02447 0.02515 0.02564 0.02612 0.02681 Eigenvalues --- 0.02850 0.03262 0.04496 0.04959 0.05711 Eigenvalues --- 0.05822 0.06006 0.06584 0.06811 0.07212 Eigenvalues --- 0.07992 0.08548 0.09170 0.10365 0.12621 Eigenvalues --- 0.13239 0.14247 0.15752 0.15876 0.15975 Eigenvalues --- 0.15992 0.16003 0.16012 0.16031 0.16099 Eigenvalues --- 0.16316 0.16990 0.17966 0.19516 0.20933 Eigenvalues --- 0.22008 0.22387 0.22747 0.22897 0.23815 Eigenvalues --- 0.23851 0.24181 0.24448 0.24719 0.24923 Eigenvalues --- 0.25399 0.26035 0.26321 0.27659 0.28499 Eigenvalues --- 0.29826 0.30083 0.30815 0.31684 0.32451 Eigenvalues --- 0.33233 0.34042 0.34368 0.34855 0.34954 Eigenvalues --- 0.35017 0.35233 0.35274 0.35318 0.35432 Eigenvalues --- 0.35452 0.35462 0.35588 0.35698 0.35947 Eigenvalues --- 0.36027 0.36668 0.37965 0.39991 0.41983 Eigenvalues --- 0.42492 0.43667 0.45764 0.45974 0.46549 Eigenvalues --- 0.46791 0.47783 0.48248 0.49100 0.50530 Eigenvalues --- 0.50931 0.51672 0.52033 0.52519 0.53593 Eigenvalues --- 0.55219 0.56319 0.56916 0.58897 0.62229 Eigenvalues --- 0.64658 0.67728 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.35172103D-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: 0.74680 0.25320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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0.00000 2.51841 R32 2.79268 -0.00000 0.00000 0.00000 0.00000 2.79268 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58555 0.00000 -0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78776 0.00000 -0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 0.00000 0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 0.00000 -0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 0.00000 0.00000 0.00000 0.00000 2.71736 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 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.87030 -0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 -0.00000 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2.74633 D74 -0.25219 -0.00000 -0.00000 0.00001 0.00001 -0.25218 D75 -0.11335 0.00000 0.00000 0.00004 0.00004 -0.11331 D76 3.01501 0.00000 0.00000 0.00004 0.00004 3.01505 D77 1.20616 0.00000 0.00000 0.00004 0.00004 1.20620 D78 -1.94866 0.00000 0.00000 0.00004 0.00004 -1.94862 D79 -2.73057 0.00000 0.00000 0.00003 0.00003 -2.73054 D80 0.39779 0.00000 0.00000 0.00003 0.00003 0.39782 D81 0.00826 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D82 -3.13942 -0.00000 -0.00000 -0.00001 -0.00001 -3.13943 D83 -3.13210 0.00000 -0.00000 0.00000 0.00000 -3.13210 D84 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D85 -3.05724 -0.00000 -0.00000 0.00001 0.00001 -3.05723 D86 0.08566 -0.00000 -0.00000 0.00001 0.00001 0.08567 D87 0.09070 0.00000 -0.00000 0.00001 0.00001 0.09071 D88 -3.04959 0.00000 -0.00000 0.00002 0.00002 -3.04957 D89 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D90 0.01214 0.00000 -0.00000 0.00000 0.00000 0.01215 D91 0.00500 0.00000 -0.00000 0.00000 0.00000 0.00500 D92 -3.13075 -0.00000 -0.00000 0.00000 0.00000 -3.13075 D93 3.13642 -0.00000 -0.00000 -0.00001 -0.00001 3.13642 D94 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D96 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D97 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D98 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D99 3.13328 0.00000 0.00000 -0.00000 0.00000 3.13328 D100 -0.00551 0.00000 0.00000 -0.00000 -0.00000 -0.00551 D101 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D103 3.13775 0.00000 0.00000 -0.00000 -0.00000 3.13775 D104 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-6.776726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645198 5.301593 7.296140 2 9 0 -1.111901 7.922465 3.842432 3 9 0 3.888875 9.620138 3.882949 4 8 0 3.114663 5.624673 4.903572 5 1 0 3.256923 5.387662 3.965513 6 7 0 5.256989 7.456400 0.950408 7 7 0 4.349888 6.052663 2.458171 8 7 0 4.951431 7.088118 3.082278 9 7 0 2.054029 7.542707 8.479281 10 7 0 -0.390266 9.412829 15.447025 11 6 0 4.556380 6.319473 1.181145 12 6 0 5.483767 7.914224 2.169939 13 6 0 4.939330 7.173479 4.534655 14 6 0 3.539430 6.927114 5.063144 15 6 0 2.419446 8.005656 4.927167 16 6 0 1.063428 7.509864 4.594820 17 6 0 0.117164 8.360941 4.154819 18 6 0 0.345973 9.792232 4.256871 19 6 0 1.633691 10.180335 4.202914 20 6 0 2.659104 9.344714 4.365124 21 6 0 3.075061 7.577983 6.296470 22 6 0 2.295538 6.918059 7.364555 23 6 0 1.007688 5.523107 8.871730 24 6 0 1.323226 6.765178 9.351004 25 6 0 0.953170 7.318310 10.667582 26 6 0 0.298404 6.535097 11.627696 27 6 0 -0.050359 7.068922 12.857890 28 6 0 0.258073 8.404367 13.144454 29 6 0 0.915313 9.196448 12.196888 30 6 0 1.258402 8.651908 10.968421 31 6 0 -0.101086 8.962932 14.419896 32 1 0 4.188576 5.672064 0.398367 33 1 0 6.011358 8.818170 2.437763 34 1 0 0.834137 6.459064 4.721774 35 1 0 -0.485202 10.428308 4.556142 36 1 0 3.702374 8.371852 6.689610 37 1 0 0.443053 4.734711 9.347420 38 1 0 0.061232 5.497398 11.420240 39 1 0 -0.556573 6.459355 13.597739 40 1 0 1.151932 10.229513 12.425660 41 1 0 1.766894 9.255913 10.226589 42 1 0 5.325820 8.148476 4.820394 43 1 0 5.584426 6.391583 4.944348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137964 0.000000 3 F 5.944224 5.281240 0.000000 4 O 2.826322 4.926430 4.195809 0.000000 5 H 3.701101 5.052425 4.280191 0.977940 0.000000 6 N 7.612920 7.010262 3.892723 4.855130 4.167829 7 N 5.593336 5.936622 3.869032 2.772894 1.977088 8 N 5.646192 6.167493 2.860285 2.971952 2.557931 9 N 2.567013 5.627406 5.367369 4.193983 5.144441 10 N 9.353197 11.722139 12.332149 11.738785 12.701538 11 C 6.848667 6.463857 4.317372 4.051883 3.210851 12 C 6.916531 6.804421 2.896244 4.281057 3.816600 13 C 4.688397 6.136575 2.741226 2.421633 2.518641 14 C 3.349135 4.910779 2.960972 1.379218 1.911678 15 C 3.677426 3.695130 2.419951 2.480517 2.912050 16 C 3.537238 2.338458 3.597662 2.803005 3.116279 17 C 4.643534 1.341807 3.985636 4.127080 4.328315 18 C 5.575930 2.406904 3.566733 5.045038 5.287604 19 C 5.776705 3.572982 2.345645 4.841307 5.065664 20 C 5.095655 4.064047 1.349328 3.786312 4.021857 21 C 2.868066 4.865349 3.264625 2.399406 3.203738 22 C 1.743728 5.002482 4.686314 2.898319 3.849658 23 C 1.714051 5.961831 7.069289 4.493990 5.398923 24 C 2.543268 6.132986 6.680792 4.928453 5.885596 25 C 3.989069 7.156270 7.742611 6.384690 7.345230 26 C 4.700825 8.032689 9.076897 7.346702 8.293280 27 C 6.077123 9.117779 10.127973 8.681843 9.635306 28 C 6.764177 9.414705 10.021791 9.154176 10.116648 29 C 6.302377 8.690775 8.839863 8.413512 9.367258 30 C 4.985967 7.545207 7.619762 7.027962 7.980608 31 C 8.197731 10.676472 11.286229 10.585151 11.547852 32 H 7.361067 6.709765 5.274412 4.631674 3.697755 33 H 7.418457 7.315477 2.690103 4.966838 4.657179 34 H 2.936822 2.588794 4.475203 2.435170 2.754945 35 H 6.191074 2.679810 4.498763 6.012872 6.305588 36 H 3.745177 5.611205 3.077393 3.329014 4.065036 37 H 2.444228 6.548629 8.099477 5.260923 6.108120 38 H 4.422159 8.042411 9.405243 7.197681 8.111562 39 H 6.774832 9.880036 11.141351 9.474345 10.414944 40 H 7.130195 9.171653 8.991113 9.035412 9.972392 41 H 4.923311 7.129026 6.699047 6.583076 7.508969 42 H 5.270773 6.515500 2.260399 3.356444 3.554328 43 H 4.715562 6.956912 3.798030 2.586415 2.717212 6 7 8 9 10 6 N 0.000000 7 N 2.250924 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182317 6.613997 6.142412 0.000000 10 N 15.680274 14.229199 13.668394 7.617178 0.000000 11 C 1.355247 1.320842 2.088346 7.811585 15.412771 12 C 1.322228 2.198674 1.340968 7.190892 14.595585 13 C 3.609401 2.432171 1.454933 4.901159 12.349053 14 C 4.488290 2.864854 2.437930 3.775627 11.377446 15 C 4.916090 3.692794 3.264420 3.600745 10.979164 16 C 5.556128 4.182049 4.193117 4.008915 11.113274 17 C 6.124071 5.111039 5.112785 4.808526 11.352440 18 C 6.364502 5.766371 5.468286 5.080016 11.220765 19 C 5.579148 5.240184 4.671727 5.041933 11.450569 20 C 4.687751 4.163270 3.463045 4.532067 11.493992 21 C 5.775463 4.322537 3.753900 2.410065 9.955291 22 C 7.085286 5.389051 5.041883 1.300432 8.874894 23 C 9.194647 7.251515 7.177753 2.308166 7.766513 24 C 9.301735 7.561713 7.250178 1.377870 6.863497 25 C 10.628518 8.974073 8.577641 2.459859 5.388405 26 C 11.808507 10.036306 9.745802 3.742995 4.831447 27 C 13.042477 11.337950 10.980932 4.881101 3.508997 28 C 13.212969 11.682042 11.180676 5.072648 2.595992 29 C 12.180362 10.794550 10.188789 4.225179 3.509238 30 C 10.852581 9.420070 8.847325 2.838867 4.832702 31 C 14.574145 13.090595 12.553264 6.477072 1.158028 32 H 2.151770 2.100874 3.128984 8.564856 16.168526 33 H 2.153071 3.226287 2.128831 7.333975 14.511214 34 H 5.897414 4.201138 4.476133 4.096495 11.191734 35 H 7.403128 6.850244 6.548750 5.492304 10.938536 36 H 6.016088 4.868572 4.027525 2.570495 9.722431 37 H 10.054420 8.028829 8.069448 3.351678 7.732037 38 H 11.851201 9.950858 9.796226 4.099240 5.634664 39 H 13.955163 12.179028 11.887320 5.847009 3.488628 40 H 12.498922 11.270485 10.564249 4.858664 3.489125 41 H 10.073060 8.790960 8.116760 2.463860 5.650745 42 H 3.931984 3.305295 2.070163 4.945606 12.132498 43 H 4.146397 2.796431 2.086420 5.126845 12.455164 11 12 13 14 15 11 C 0.000000 12 C 2.093082 0.000000 13 C 3.481668 2.537124 0.000000 14 C 4.058736 3.622909 1.516482 0.000000 15 C 4.630592 4.123194 2.682611 1.560804 0.000000 16 C 5.027020 5.057960 3.890937 2.586409 1.481570 17 C 5.719875 5.739315 4.980726 3.820055 2.454232 18 C 6.264796 5.854838 5.294711 4.365449 2.817879 19 C 5.707842 4.908292 4.480902 3.867207 2.423052 20 C 4.784293 3.852773 3.153162 2.665895 1.471871 21 C 5.472176 4.789905 2.596751 1.469817 1.577253 22 C 6.610921 6.175855 3.881135 2.616074 2.671907 23 C 8.507204 8.406351 6.082085 4.783961 4.869877 24 C 8.797644 8.378431 6.036566 4.829443 4.723433 25 C 10.196730 9.648387 7.315958 6.184780 5.964460 26 C 11.283053 10.873783 8.500409 7.331525 7.180422 27 C 12.574979 12.065380 9.704853 8.582818 8.359054 28 C 12.881887 12.165036 9.877140 8.846307 8.506134 29 C 11.953283 11.092997 8.887910 7.932602 7.518594 30 C 10.588092 9.788318 7.558328 6.561273 6.185662 31 C 14.280910 13.503770 11.239480 10.244350 9.868200 32 H 1.080352 3.137399 4.463940 4.874083 5.393098 33 H 3.152703 1.080370 2.872492 4.071750 4.445126 34 H 5.139128 5.499856 4.171092 2.766625 2.224261 35 H 7.327392 6.902403 6.326130 5.358458 3.800510 36 H 5.940099 4.879571 2.758621 2.181562 2.210478 37 H 9.280031 9.329219 7.023304 5.722691 5.843274 38 H 11.212548 10.991497 8.603277 7.386110 7.349322 39 H 13.428837 13.007573 10.623296 9.478151 9.296589 40 H 12.382157 11.371244 9.271014 8.415024 7.923354 41 H 9.910801 8.973566 6.840979 5.935179 5.483871 42 H 4.145049 2.665471 1.087033 2.177577 2.911839 43 H 3.901766 3.166372 1.093324 2.117289 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416227 1.453053 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442461 2.733770 2.358509 1.332684 0.000000 21 C 2.635701 3.734816 4.063347 3.637687 2.650370 22 C 3.088650 4.138796 4.660405 4.590911 3.875232 23 C 4.716171 5.576342 6.321410 6.624161 6.135256 24 C 4.821134 5.567889 6.005687 6.185671 5.770405 25 C 6.076782 6.648464 6.898275 7.102551 6.836483 26 C 7.141202 7.694832 8.058552 8.378433 8.137064 27 C 8.349447 8.800047 9.030561 9.350163 9.200408 28 C 8.633943 8.990844 8.995723 9.219411 9.150183 29 C 7.788321 8.124654 7.982668 8.086268 8.024919 30 C 6.478045 6.914641 6.868608 6.946152 6.785682 31 C 9.999980 10.285029 10.206600 10.434474 10.433736 32 H 5.545655 6.157710 6.828575 6.428571 5.618078 33 H 5.553970 6.156206 6.029473 4.912761 3.902509 34 H 1.082992 2.110124 3.400654 3.841401 3.432882 35 H 3.304097 2.190413 1.088580 2.162399 3.331264 36 H 3.477816 4.390788 4.381909 3.705903 2.727290 37 H 5.538369 6.341833 7.176463 7.585406 7.140468 38 H 7.186151 7.809568 8.357065 8.745990 8.445439 39 H 9.207634 9.656019 9.958639 10.339521 10.193481 40 H 8.290137 8.542197 8.220092 8.236994 8.247829 41 H 5.938044 6.355233 6.159886 6.095651 5.929646 42 H 4.315865 5.255305 5.274312 4.259289 2.957977 43 H 4.670348 5.864528 6.283186 5.523828 4.196902 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889539 2.424052 0.000000 24 C 3.613828 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539845 1.475221 0.000000 26 C 6.100770 4.723301 3.020356 2.507294 1.401414 27 C 7.285577 5.975175 4.404370 3.778525 2.422130 28 C 7.450719 6.306156 5.207663 4.267524 2.792413 29 C 6.488365 5.517927 4.955668 3.765173 2.422315 30 C 5.126469 4.131553 3.774701 2.485959 1.400768 31 C 8.831536 7.726781 6.621474 5.705476 4.230377 32 H 6.297624 7.325563 9.051968 9.463342 10.891959 33 H 5.004950 6.456858 8.791479 8.601526 9.775723 34 H 2.958612 3.054613 4.257731 4.665048 6.008752 35 H 4.881451 5.285976 6.701792 6.299177 7.006476 36 H 1.085500 2.132663 4.487576 3.914686 4.948973 37 H 4.931526 3.482881 1.080120 2.213032 2.945850 38 H 6.298017 4.843447 2.718702 2.735258 2.162815 39 H 8.230955 6.870046 5.065435 4.654238 3.406310 40 H 6.949533 6.155351 5.899278 4.635135 3.406676 41 H 4.469070 3.733130 4.043004 2.677173 2.147307 42 H 2.751396 4.143584 6.477048 6.201668 7.348391 43 H 3.087506 4.117203 6.093038 6.141336 7.420429 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722583 32 H 11.915372 13.234784 13.615325 12.741297 11.366241 33 H 11.059165 12.181270 12.161610 11.016047 9.766799 34 H 6.927088 8.206744 8.663578 7.960979 6.633940 35 H 8.110364 8.966247 8.854824 7.865108 6.878450 36 H 6.272589 7.336778 7.316371 6.227181 4.935550 37 H 2.908947 4.244455 5.283754 5.315035 4.317044 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614944 9.729855 9.748718 8.658145 7.388881 43 H 8.522310 9.738262 9.983140 9.070128 7.753258 31 32 33 34 35 31 C 0.000000 32 H 15.027784 0.000000 33 H 13.451930 4.168891 0.000000 34 H 10.059699 5.528425 6.130718 0.000000 35 H 9.979404 7.858317 7.020354 4.186046 0.000000 36 H 8.635566 6.863308 4.858890 3.969625 5.129960 37 H 6.626005 9.746441 9.768521 4.952064 7.499002 38 H 4.586306 11.770606 11.274592 6.811140 8.469257 39 H 2.674192 14.048477 13.162325 8.984254 9.874622 40 H 2.674183 13.215421 11.196607 8.582956 8.040463 41 H 4.599892 10.737899 8.881042 6.244629 6.212923 42 H 11.057354 5.194254 2.568148 4.799901 6.247834 43 H 11.345611 4.809579 3.514763 4.755979 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625652 2.241442 0.000000 39 H 8.337777 4.694557 2.459379 0.000000 40 H 6.546597 6.338053 4.959174 4.301958 0.000000 41 H 4.127695 4.792365 4.296571 4.958214 2.482336 42 H 2.485848 7.482590 8.848845 10.700348 8.921442 43 H 3.241840 6.968930 8.558178 10.611203 9.505090 41 42 43 41 H 0.000000 42 H 6.566529 0.000000 43 H 7.118989 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277594 0.0637772 0.0619007 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3805088923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000056 -0.000026 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2879. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2386 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3212 1106. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 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 -0.000000118 -0.000000268 -0.000001408 2 9 0.000000044 0.000001533 -0.000000089 3 9 0.000000100 0.000001229 0.000000969 4 8 0.000000047 0.000000907 -0.000000339 5 1 0.000000205 0.000001369 -0.000000894 6 7 0.000000534 0.000002682 0.000000171 7 7 0.000000066 0.000001604 -0.000000419 8 7 0.000000566 0.000001505 0.000000087 9 7 -0.000000275 -0.000000618 0.000000383 10 7 -0.000000425 -0.000003658 0.000000906 11 6 0.000000713 0.000003034 -0.000000333 12 6 -0.000000216 0.000001934 -0.000000448 13 6 0.000000077 0.000001054 -0.000000087 14 6 -0.000000181 0.000000203 -0.000000250 15 6 0.000000231 0.000001590 0.000000039 16 6 0.000000244 0.000000919 0.000000001 17 6 0.000000290 0.000000650 0.000000423 18 6 0.000000248 0.000001887 0.000000505 19 6 0.000000666 0.000001102 0.000001332 20 6 0.000000025 0.000000862 0.000001051 21 6 0.000000009 0.000000278 -0.000000315 22 6 -0.000000150 -0.000000495 -0.000000245 23 6 -0.000000152 -0.000000620 -0.000001057 24 6 0.000000004 -0.000000914 -0.000000351 25 6 -0.000000253 -0.000001675 -0.000000310 26 6 -0.000000235 -0.000001975 -0.000000660 27 6 -0.000000396 -0.000002675 -0.000000351 28 6 -0.000000359 -0.000002485 0.000000503 29 6 -0.000000235 -0.000002382 0.000000569 30 6 -0.000000320 -0.000001715 0.000000426 31 6 -0.000000419 -0.000003470 -0.000000006 32 1 0.000000376 0.000002805 -0.000000595 33 1 0.000000315 0.000001732 0.000000789 34 1 0.000000110 0.000001159 -0.000000646 35 1 0.000000029 0.000001118 0.000001118 36 1 0.000000034 -0.000000027 0.000000535 37 1 -0.000000171 -0.000000959 -0.000001375 38 1 -0.000000353 -0.000001945 -0.000001075 39 1 -0.000000449 -0.000002872 -0.000000655 40 1 -0.000000228 -0.000002443 0.000001158 41 1 -0.000000157 -0.000001557 0.000000785 42 1 0.000000091 0.000000837 0.000000444 43 1 0.000000070 0.000000760 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000153 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 31 40 DE= 6.55D-11 DEPred=-6.78D-11 R=-9.66D-01 Trust test=-9.66D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00162 0.00359 0.00436 0.00832 Eigenvalues --- 0.01194 0.01494 0.01517 0.01714 0.01763 Eigenvalues --- 0.01809 0.01911 0.01941 0.01998 0.02083 Eigenvalues --- 0.02102 0.02145 0.02162 0.02168 0.02187 Eigenvalues --- 0.02205 0.02221 0.02231 0.02240 0.02362 Eigenvalues --- 0.02465 0.02514 0.02556 0.02604 0.02647 Eigenvalues --- 0.02824 0.03282 0.04388 0.04998 0.05729 Eigenvalues --- 0.05798 0.06020 0.06576 0.06661 0.07216 Eigenvalues --- 0.07947 0.08622 0.09181 0.10288 0.12773 Eigenvalues --- 0.13148 0.14641 0.15833 0.15885 0.15979 Eigenvalues --- 0.15995 0.16002 0.16013 0.16024 0.16105 Eigenvalues --- 0.16415 0.17083 0.17975 0.19603 0.20847 Eigenvalues --- 0.22019 0.22465 0.22792 0.22887 0.23863 Eigenvalues --- 0.23968 0.24176 0.24443 0.24693 0.24965 Eigenvalues --- 0.25433 0.26086 0.26426 0.27715 0.28609 Eigenvalues --- 0.29861 0.30130 0.30801 0.31779 0.32460 Eigenvalues --- 0.33259 0.34111 0.34350 0.34836 0.34961 Eigenvalues --- 0.35015 0.35256 0.35281 0.35307 0.35432 Eigenvalues --- 0.35459 0.35462 0.35586 0.35699 0.35949 Eigenvalues --- 0.36033 0.36657 0.38063 0.40008 0.41987 Eigenvalues --- 0.42492 0.44235 0.45767 0.46193 0.46606 Eigenvalues --- 0.46826 0.47912 0.48439 0.49271 0.50579 Eigenvalues --- 0.50778 0.51675 0.52045 0.52435 0.53936 Eigenvalues --- 0.55132 0.56623 0.57394 0.58796 0.62236 Eigenvalues --- 0.65014 0.68061 1.29781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.50927501D-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: 0.86474 0.13526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86573 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 0.00000 -0.00000 -0.00000 -0.00000 2.98057 R26 2.54472 0.00000 -0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54360 0.00000 -0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 -0.00000 -0.00000 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1.87030 A3 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79498 -0.00000 -0.00000 -0.00000 -0.00000 1.79498 A5 1.91217 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27355 0.00000 0.00000 0.00000 0.00000 2.27355 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99861 0.00000 0.00000 0.00000 0.00000 1.99861 A10 2.15959 -0.00000 0.00000 -0.00000 -0.00000 2.15959 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14201 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A15 1.92413 0.00000 0.00000 0.00000 0.00000 1.92414 A16 1.88816 -0.00000 0.00000 0.00000 0.00000 1.88816 A17 1.90413 -0.00000 -0.00000 -0.00000 -0.00000 1.90413 A18 1.96310 -0.00000 -0.00000 -0.00000 -0.00000 1.96310 A19 1.87329 -0.00000 0.00000 0.00000 0.00000 1.87329 A20 1.91045 0.00000 -0.00000 -0.00000 -0.00000 1.91045 A21 1.97947 0.00000 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0.00001 0.06279 D54 3.06688 0.00000 0.00000 0.00000 0.00000 3.06688 D55 -2.48364 0.00000 0.00000 0.00001 0.00001 -2.48363 D56 0.52046 -0.00000 0.00000 0.00000 0.00000 0.52046 D57 1.23015 -0.00000 0.00000 0.00001 0.00001 1.23017 D58 -2.04893 -0.00000 0.00000 0.00001 0.00001 -2.04892 D59 -0.20630 0.00000 0.00000 0.00000 0.00000 -0.20630 D60 -2.55839 -0.00000 -0.00000 0.00000 -0.00000 -2.55839 D61 2.32198 0.00000 0.00000 0.00000 0.00000 2.32198 D62 -0.03011 0.00000 -0.00000 -0.00000 -0.00000 -0.03011 D63 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D64 -0.20994 0.00000 0.00000 0.00000 0.00000 -0.20993 D65 -0.02275 0.00000 0.00000 0.00000 0.00000 -0.02275 D66 2.91649 0.00000 0.00000 0.00000 0.00001 2.91649 D67 -2.83356 -0.00000 -0.00000 0.00000 0.00000 -2.83356 D68 0.50843 0.00000 -0.00000 0.00000 0.00000 0.50843 D69 0.50625 -0.00000 -0.00000 -0.00000 -0.00000 0.50625 D70 -2.43494 -0.00000 -0.00000 0.00000 -0.00000 -2.43494 D71 -0.27052 0.00000 0.00000 0.00000 0.00000 -0.27051 D72 2.65562 -0.00000 0.00000 0.00000 0.00000 2.65563 D73 2.74633 -0.00000 -0.00000 -0.00001 -0.00001 2.74632 D74 -0.25218 -0.00000 -0.00000 -0.00000 -0.00001 -0.25219 D75 -0.11331 -0.00000 -0.00001 -0.00003 -0.00003 -0.11335 D76 3.01505 -0.00000 -0.00001 -0.00003 -0.00003 3.01502 D77 1.20620 -0.00000 -0.00001 -0.00003 -0.00003 1.20617 D78 -1.94862 -0.00000 -0.00001 -0.00003 -0.00003 -1.94865 D79 -2.73054 -0.00000 -0.00000 -0.00002 -0.00003 -2.73057 D80 0.39782 -0.00000 -0.00000 -0.00002 -0.00003 0.39780 D81 0.00825 0.00000 0.00000 0.00000 0.00000 0.00826 D82 -3.13943 0.00000 0.00000 0.00000 0.00001 -3.13942 D83 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13211 D84 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D85 -3.05723 0.00000 -0.00000 -0.00003 -0.00003 -3.05725 D86 0.08567 -0.00000 -0.00000 -0.00003 -0.00003 0.08564 D87 0.09071 -0.00000 -0.00000 -0.00003 -0.00003 0.09068 D88 -3.04957 -0.00000 -0.00000 -0.00003 -0.00003 -3.04960 D89 -3.13529 -0.00000 -0.00000 -0.00000 -0.00000 -3.13529 D90 0.01215 -0.00000 -0.00000 -0.00000 -0.00001 0.01214 D91 0.00500 -0.00000 -0.00000 -0.00000 -0.00000 0.00500 D92 -3.13075 0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D93 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D94 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D96 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13328 -0.00000 -0.00000 0.00000 0.00000 3.13329 D100 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D103 3.13775 -0.00000 0.00000 0.00000 0.00000 3.13775 D104 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D105 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.041558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645145 5.301624 7.296118 2 9 0 -1.111915 7.922439 3.842383 3 9 0 3.888844 9.620148 3.882918 4 8 0 3.114662 5.624686 4.903581 5 1 0 3.256951 5.387660 3.965530 6 7 0 5.257026 7.456374 0.950424 7 7 0 4.349950 6.052634 2.458200 8 7 0 4.951447 7.088123 3.082297 9 7 0 2.054008 7.542723 8.479277 10 7 0 -0.390181 9.412787 15.447075 11 6 0 4.556454 6.319427 1.181172 12 6 0 5.483767 7.914230 2.169949 13 6 0 4.939319 7.173508 4.534672 14 6 0 3.539415 6.927131 5.063145 15 6 0 2.419424 8.005665 4.927147 16 6 0 1.063412 7.509860 4.594792 17 6 0 0.117144 8.360926 4.154779 18 6 0 0.345941 9.792221 4.256823 19 6 0 1.633657 10.180331 4.202876 20 6 0 2.659075 9.344720 4.365096 21 6 0 3.075027 7.578007 6.296460 22 6 0 2.295504 6.918083 7.364545 23 6 0 1.007646 5.523131 8.871714 24 6 0 1.323203 6.765194 9.350998 25 6 0 0.953165 7.318316 10.667586 26 6 0 0.298367 6.535109 11.627683 27 6 0 -0.050374 7.068922 12.857889 28 6 0 0.258111 8.404349 13.144480 29 6 0 0.915383 9.196424 12.196930 30 6 0 1.258449 8.651895 10.968452 31 6 0 -0.101023 8.962901 14.419934 32 1 0 4.188686 5.671988 0.398401 33 1 0 6.011322 8.818199 2.437765 34 1 0 0.834130 6.459058 4.721745 35 1 0 -0.485242 10.428291 4.556085 36 1 0 3.702331 8.371883 6.689603 37 1 0 0.443010 4.734736 9.347401 38 1 0 0.061153 5.497425 11.420206 39 1 0 -0.556612 6.459361 13.597725 40 1 0 1.152043 10.229474 12.425724 41 1 0 1.766966 9.255895 10.226632 42 1 0 5.325789 8.148516 4.820401 43 1 0 5.584422 6.391630 4.944388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137932 0.000000 3 F 5.944222 5.281235 0.000000 4 O 2.826320 4.926435 4.195810 0.000000 5 H 3.701100 5.052450 4.280194 0.977940 0.000000 6 N 7.612915 7.010281 3.892731 4.855126 4.167822 7 N 5.593339 5.936674 3.869056 2.772898 1.977089 8 N 5.646193 6.167509 2.860292 2.971952 2.557927 9 N 2.567014 5.627436 5.367386 4.193979 5.144442 10 N 9.353198 11.722241 12.332185 11.738778 12.701539 11 C 6.848665 6.463907 4.317394 4.051883 3.210848 12 C 6.916527 6.804419 2.896239 4.281053 3.816592 13 C 4.688403 6.136578 2.741228 2.421635 2.518638 14 C 3.349135 4.910780 2.960975 1.379217 1.911678 15 C 3.677414 3.695131 2.419952 2.480518 2.912062 16 C 3.537215 2.338458 3.597659 2.803009 3.116298 17 C 4.643505 1.341807 3.985633 4.127085 4.328338 18 C 5.575905 2.406904 3.566732 5.045043 5.287626 19 C 5.776684 3.572981 2.345644 4.841309 5.065680 20 C 5.095642 4.064046 1.349329 3.786314 4.021868 21 C 2.868065 4.865348 3.264632 2.399406 3.203740 22 C 1.743728 5.002485 4.686322 2.898317 3.849659 23 C 1.714051 5.961828 7.069295 4.493986 5.398922 24 C 2.543268 6.133013 6.680806 4.928448 5.885596 25 C 3.989069 7.156320 7.742633 6.384685 7.345230 26 C 4.700824 8.032714 9.076914 7.346696 8.293277 27 C 6.077123 9.117824 10.127996 8.681837 9.635304 28 C 6.764178 9.414788 10.021823 9.154170 10.116649 29 C 6.302379 8.690883 8.839899 8.413507 9.367261 30 C 4.985969 7.545303 7.619795 7.027957 7.980611 31 C 8.197732 10.676566 11.286263 10.585145 11.547853 32 H 7.361065 6.709836 5.274441 4.631674 3.697754 33 H 7.418450 7.315452 2.690075 4.966831 4.657169 34 H 2.936800 2.588794 4.475198 2.435173 2.754962 35 H 6.191046 2.679810 4.498764 6.012876 6.305610 36 H 3.745179 5.611206 3.077407 3.329012 4.065036 37 H 2.444228 6.548623 8.099481 5.260919 6.108118 38 H 4.422157 8.042400 9.405253 7.197675 8.111558 39 H 6.774831 9.880065 11.141371 9.474338 10.414941 40 H 7.130197 9.171787 8.991157 9.035408 9.972396 41 H 4.923313 7.129144 6.699086 6.583072 7.508974 42 H 5.270779 6.515493 2.260395 3.356444 3.554324 43 H 4.715575 6.956918 3.798030 2.586422 2.717211 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182323 6.614007 6.142411 0.000000 10 N 15.680287 14.229208 13.668387 7.617178 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412789 12 C 1.322227 2.198674 1.340968 7.190889 14.595582 13 C 3.609402 2.432170 1.454933 4.901148 12.349028 14 C 4.488291 2.864865 2.437932 3.775626 11.377444 15 C 4.916099 3.692826 3.264429 3.600760 10.979197 16 C 5.556139 4.182089 4.193128 4.008939 11.113331 17 C 6.124091 5.111090 5.112800 4.808553 11.352522 18 C 6.364528 5.766425 5.468304 5.080044 11.220855 19 C 5.579175 5.240232 4.671743 5.041952 11.450636 20 C 4.687769 4.163309 3.463058 4.532084 11.494036 21 C 5.775467 4.322549 3.753903 2.410065 9.955292 22 C 7.085289 5.389060 5.041884 1.300432 8.874894 23 C 9.194644 7.251519 7.177751 2.308166 7.766513 24 C 9.301738 7.561719 7.250176 1.377870 6.863497 25 C 10.628523 8.974080 8.577637 2.459859 5.388405 26 C 11.808509 10.036310 9.745799 3.742996 4.831447 27 C 13.042482 11.337955 10.980928 4.881101 3.508996 28 C 13.212979 11.682050 11.180670 5.072649 2.595992 29 C 12.180375 10.794561 10.188783 4.225179 3.509238 30 C 10.852593 9.420081 8.847319 2.838867 4.832702 31 C 14.574156 13.090604 12.553257 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564873 16.168555 33 H 2.153070 3.226286 2.128831 7.333965 14.511200 34 H 5.897416 4.201168 4.476138 4.096520 11.191789 35 H 7.403156 6.850298 6.548768 5.492334 10.938645 36 H 6.016095 4.868582 4.027529 2.570488 9.722420 37 H 10.054416 8.028831 8.069446 3.351678 7.732037 38 H 11.851199 9.950859 9.796225 4.099242 5.634664 39 H 13.955166 12.179031 11.887316 5.847010 3.488627 40 H 12.498939 11.270499 10.564241 4.858664 3.489125 41 H 10.073075 8.790974 8.116753 2.463859 5.650745 42 H 3.931986 3.305296 2.070163 4.945594 12.132472 43 H 4.146398 2.796420 2.086419 5.126820 12.455108 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622906 1.516482 0.000000 15 C 4.630618 4.123191 2.682610 1.560804 0.000000 16 C 5.027054 5.057956 3.890939 2.586410 1.481571 17 C 5.719924 5.739315 4.980728 3.820057 2.454233 18 C 6.264851 5.854841 5.294713 4.365452 2.817881 19 C 5.707891 4.908295 4.480902 3.867207 2.423051 20 C 4.784330 3.852773 3.153162 2.665896 1.471870 21 C 5.472187 4.789903 2.596749 1.469817 1.577252 22 C 6.610929 6.175853 3.881132 2.616073 2.671909 23 C 8.507206 8.406346 6.082083 4.783959 4.869876 24 C 8.797652 8.378427 6.036557 4.829441 4.723444 25 C 10.196740 9.648383 7.315943 6.184778 5.964478 26 C 11.283059 10.873779 8.500400 7.331523 7.180431 27 C 12.574988 12.065377 9.704840 8.582816 8.359070 28 C 12.881902 12.165033 9.877119 8.846305 8.506162 29 C 11.953303 11.092994 8.887883 7.932600 7.518630 30 C 10.588111 9.788315 7.558304 6.561270 6.185696 31 C 14.280927 13.503767 11.239457 10.244348 9.868230 32 H 1.080351 3.137398 4.463938 4.874091 5.393132 33 H 3.152702 1.080370 2.872493 4.071742 4.445106 34 H 5.139149 5.499847 4.171092 2.766624 2.224261 35 H 7.327448 6.902407 6.326131 5.358460 3.800512 36 H 5.940111 4.879573 2.758617 2.181563 2.210479 37 H 9.280030 9.329214 7.023302 5.722689 5.843272 38 H 11.212548 10.991494 8.603275 7.386109 7.349321 39 H 13.428843 13.007571 10.623286 9.478149 9.296600 40 H 12.382182 11.371241 9.270982 8.415022 7.923398 41 H 9.910824 8.973562 6.840948 5.935177 5.483914 42 H 4.145050 2.665473 1.087033 2.177576 2.911830 43 H 3.901759 3.166378 1.093324 2.117290 3.552832 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733770 2.358510 1.332683 0.000000 21 C 2.635700 3.734814 4.063345 3.637683 2.650369 22 C 3.088654 4.138798 4.660407 4.590910 3.875234 23 C 4.716170 5.576338 6.321408 6.624157 6.135255 24 C 4.821153 5.567911 6.005709 6.185686 5.770418 25 C 6.076814 6.648506 6.898319 7.102583 6.836506 26 C 7.141218 7.694852 8.058574 8.378449 8.137077 27 C 8.349474 8.800083 9.030601 9.350191 9.200429 28 C 8.633991 8.990912 8.995796 9.219465 9.150219 29 C 7.788384 8.124743 7.982765 8.086341 8.024966 30 C 6.478104 6.914722 6.868695 6.946216 6.785725 31 C 10.000033 10.285106 10.206683 10.434536 10.433777 32 H 5.545701 6.157777 6.828648 6.428636 5.618125 33 H 5.553947 6.156182 6.029448 4.912736 3.902485 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304098 2.190414 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381910 3.705903 2.727293 37 H 5.538366 6.341826 7.176458 7.585399 7.140466 38 H 7.186147 7.809559 8.357059 8.745984 8.445440 39 H 9.207651 9.656042 9.958665 10.339541 10.193497 40 H 8.290215 8.542308 8.220215 8.237087 8.247889 41 H 5.938119 6.355336 6.159998 6.095736 5.929701 42 H 4.315859 5.255297 5.274303 4.259278 2.957967 43 H 4.670352 5.864532 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613828 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539845 1.475221 0.000000 26 C 6.100771 4.723301 3.020355 2.507294 1.401414 27 C 7.285578 5.975176 4.404369 3.778525 2.422130 28 C 7.450720 6.306157 5.207663 4.267524 2.792414 29 C 6.488365 5.517928 4.955669 3.765173 2.422316 30 C 5.126470 4.131553 3.774702 2.485959 1.400769 31 C 8.831537 7.726781 6.621474 5.705476 4.230377 32 H 6.297638 7.325575 9.051972 9.463354 10.891976 33 H 5.004941 6.456849 8.791469 8.601516 9.775712 34 H 2.958613 3.054620 4.257735 4.665071 6.008786 35 H 4.881448 5.285977 6.701788 6.299201 7.006526 36 H 1.085500 2.132661 4.487574 3.914681 4.948966 37 H 4.931525 3.482880 1.080120 2.213032 2.945850 38 H 6.298018 4.843448 2.718699 2.735257 2.162815 39 H 8.230956 6.870046 5.065434 4.654238 3.406310 40 H 6.949534 6.155352 5.899280 4.635135 3.406677 41 H 4.469070 3.733130 4.043006 2.677173 2.147306 42 H 2.751392 4.143580 6.477046 6.201659 7.348376 43 H 3.087500 4.117195 6.093033 6.141315 7.420396 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722583 32 H 11.915382 13.234798 13.615350 12.741329 11.366270 33 H 11.059157 12.181261 12.161598 11.016032 9.766784 34 H 6.927106 8.206772 8.663626 7.961041 6.633997 35 H 8.110389 8.966293 8.854911 7.865225 6.878553 36 H 6.272587 7.336774 7.316362 6.227167 4.935536 37 H 2.908943 4.244452 5.283754 5.315036 4.317045 38 H 1.084485 2.132832 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614936 9.729843 9.748697 8.658116 7.388854 43 H 8.522288 9.738231 9.983093 9.070070 7.753205 31 32 33 34 35 31 C 0.000000 32 H 15.027811 0.000000 33 H 13.451917 4.168890 0.000000 34 H 10.059752 5.528456 6.130696 0.000000 35 H 9.979505 7.858393 7.020329 4.186048 0.000000 36 H 8.635556 6.863322 4.858885 3.969627 5.129960 37 H 6.626005 9.746442 9.768512 4.952065 7.498994 38 H 4.586305 11.770607 11.274587 6.811139 8.469247 39 H 2.674192 14.048486 13.162317 8.984274 9.874653 40 H 2.674183 13.215460 11.196590 8.583030 8.040613 41 H 4.599892 10.737935 8.881024 6.244699 6.213056 42 H 11.057329 5.194254 2.568149 4.799896 6.247825 43 H 11.345559 4.809569 3.514774 4.755984 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625654 2.241435 0.000000 39 H 8.337775 4.694553 2.459379 0.000000 40 H 6.546580 6.338055 4.959173 4.301958 0.000000 41 H 4.127674 4.792367 4.296570 4.958214 2.482336 42 H 2.485844 7.482589 8.848847 10.700341 8.921405 43 H 3.241827 6.968926 8.558173 10.611180 9.505021 41 42 43 41 H 0.000000 42 H 6.566493 0.000000 43 H 7.118925 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277573 0.0637769 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3786352222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000030 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000058 0.000000006 -0.000001012 2 9 0.000000099 0.000001423 -0.000000063 3 9 0.000000139 0.000001286 0.000001063 4 8 0.000000026 0.000000773 -0.000000744 5 1 0.000000097 0.000001249 -0.000000976 6 7 0.000000240 0.000002434 0.000000195 7 7 0.000000202 0.000001960 -0.000000445 8 7 0.000000331 0.000001465 -0.000000192 9 7 -0.000000053 -0.000000693 -0.000000029 10 7 -0.000000470 -0.000003723 0.000000638 11 6 0.000000453 0.000002558 -0.000000606 12 6 0.000000213 0.000002117 0.000000512 13 6 0.000000065 0.000000937 0.000000008 14 6 0.000000271 0.000001044 -0.000000175 15 6 -0.000000159 0.000000939 0.000000017 16 6 0.000000181 0.000001003 -0.000000138 17 6 0.000000430 0.000001560 0.000000220 18 6 0.000000098 0.000001028 0.000000900 19 6 0.000000281 0.000001289 0.000001221 20 6 0.000000363 0.000001013 0.000000713 21 6 0.000000079 0.000000156 0.000000354 22 6 -0.000000044 -0.000000349 -0.000000410 23 6 -0.000000196 -0.000000931 -0.000000912 24 6 -0.000000160 -0.000001019 -0.000000560 25 6 -0.000000211 -0.000001567 -0.000000199 26 6 -0.000000385 -0.000002038 -0.000000411 27 6 -0.000000321 -0.000002600 -0.000000400 28 6 -0.000000359 -0.000002690 0.000000276 29 6 -0.000000342 -0.000002376 0.000000715 30 6 -0.000000212 -0.000001751 0.000000398 31 6 -0.000000379 -0.000003288 0.000000392 32 1 0.000000295 0.000002825 -0.000000731 33 1 0.000000360 0.000001835 0.000000749 34 1 0.000000073 0.000001011 -0.000000581 35 1 0.000000249 0.000001158 0.000001053 36 1 0.000000015 0.000000081 0.000000372 37 1 -0.000000240 -0.000001027 -0.000001381 38 1 -0.000000348 -0.000001977 -0.000001067 39 1 -0.000000425 -0.000002889 -0.000000696 40 1 -0.000000261 -0.000002406 0.000001093 41 1 -0.000000173 -0.000001457 0.000000717 42 1 0.000000195 0.000000851 0.000000428 43 1 0.000000039 0.000000779 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000045 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 31 41 DE= -3.00D-11 DEPred=-5.04D-11 R= 5.95D-01 Trust test= 5.95D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00022 0.00174 0.00254 0.00400 0.00824 Eigenvalues --- 0.01257 0.01495 0.01516 0.01687 0.01800 Eigenvalues --- 0.01818 0.01904 0.01949 0.02000 0.02083 Eigenvalues --- 0.02103 0.02146 0.02160 0.02172 0.02187 Eigenvalues --- 0.02206 0.02217 0.02227 0.02240 0.02370 Eigenvalues --- 0.02452 0.02511 0.02550 0.02599 0.02619 Eigenvalues --- 0.02831 0.03261 0.04409 0.05014 0.05718 Eigenvalues --- 0.05798 0.05983 0.06587 0.06736 0.07219 Eigenvalues --- 0.08118 0.08614 0.09165 0.10272 0.12665 Eigenvalues --- 0.13131 0.14443 0.15729 0.15864 0.15991 Eigenvalues --- 0.15995 0.16003 0.16013 0.16025 0.16113 Eigenvalues --- 0.16307 0.16939 0.17967 0.19637 0.20882 Eigenvalues --- 0.22005 0.22517 0.22781 0.22871 0.23833 Eigenvalues --- 0.23879 0.24177 0.24443 0.24717 0.24969 Eigenvalues --- 0.25471 0.26015 0.26457 0.27707 0.28568 Eigenvalues --- 0.29929 0.30036 0.30694 0.31790 0.32440 Eigenvalues --- 0.33262 0.33957 0.34343 0.34835 0.34950 Eigenvalues --- 0.35014 0.35260 0.35289 0.35317 0.35429 Eigenvalues --- 0.35462 0.35476 0.35578 0.35699 0.35946 Eigenvalues --- 0.36036 0.36652 0.37950 0.40006 0.41994 Eigenvalues --- 0.42494 0.43643 0.45769 0.46256 0.46597 Eigenvalues --- 0.46778 0.47910 0.48192 0.49129 0.50427 Eigenvalues --- 0.50839 0.51686 0.52058 0.52497 0.53850 Eigenvalues --- 0.55113 0.56538 0.57110 0.58797 0.62011 Eigenvalues --- 0.64691 0.67915 1.29819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.35131173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17418 0.82582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 -0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 -0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 0.00000 -0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 0.00000 0.00000 0.00000 2.78143 R25 2.98057 0.00000 0.00000 -0.00000 -0.00000 2.98057 R26 2.54472 0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 0.00000 0.00000 2.74588 R29 2.54360 0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 0.00000 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1.87030 A3 1.79477 0.00000 0.00000 -0.00000 0.00000 1.79477 A4 1.79498 0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09744 A7 2.27355 -0.00000 -0.00000 0.00000 0.00000 2.27355 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99861 -0.00000 -0.00000 0.00000 0.00000 1.99861 A10 2.15959 0.00000 0.00000 0.00000 0.00000 2.15959 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 -0.00000 -0.00000 0.00000 0.00000 1.92423 A13 2.21694 -0.00000 -0.00000 0.00000 0.00000 2.21694 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92414 -0.00000 -0.00000 0.00000 0.00000 1.92414 A16 1.88816 -0.00000 -0.00000 0.00000 0.00000 1.88816 A17 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A18 1.96310 0.00000 0.00000 -0.00000 -0.00000 1.96310 A19 1.87329 -0.00000 -0.00000 0.00000 0.00000 1.87329 A20 1.91045 -0.00000 0.00000 -0.00000 -0.00000 1.91045 A21 1.97948 -0.00000 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0.00001 0.00000 3.06689 D55 -2.48363 -0.00000 -0.00001 0.00002 0.00001 -2.48362 D56 0.52046 0.00000 -0.00000 0.00001 0.00000 0.52047 D57 1.23017 -0.00000 -0.00001 0.00002 0.00001 1.23018 D58 -2.04892 -0.00000 -0.00001 0.00001 0.00000 -2.04892 D59 -0.20630 0.00000 -0.00000 0.00001 0.00000 -0.20629 D60 -2.55839 0.00000 0.00000 0.00000 0.00000 -2.55839 D61 2.32198 0.00000 -0.00000 0.00000 0.00000 2.32198 D62 -0.03011 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D63 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D64 -0.20993 -0.00000 -0.00000 0.00000 0.00000 -0.20993 D65 -0.02275 -0.00000 -0.00000 0.00000 0.00000 -0.02275 D66 2.91649 -0.00000 -0.00000 0.00001 0.00000 2.91650 D67 -2.83356 -0.00000 -0.00000 0.00000 0.00000 -2.83356 D68 0.50843 -0.00000 -0.00000 0.00001 0.00000 0.50844 D69 0.50625 0.00000 0.00000 -0.00000 -0.00000 0.50625 D70 -2.43494 -0.00000 0.00000 0.00000 0.00000 -2.43494 D71 -0.27051 0.00000 -0.00000 0.00000 0.00000 -0.27051 D72 2.65563 0.00000 -0.00000 -0.00000 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0.00500 -0.00000 0.00000 0.00000 0.00000 0.00500 D92 -3.13075 0.00000 0.00000 0.00000 0.00001 -3.13074 D93 3.13642 -0.00000 -0.00000 0.00000 0.00000 3.13642 D94 -0.00404 0.00000 -0.00000 0.00000 -0.00000 -0.00404 D95 -0.00389 -0.00000 -0.00000 0.00000 -0.00000 -0.00389 D96 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D99 3.13329 0.00000 -0.00000 -0.00000 -0.00000 3.13328 D100 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D101 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D103 3.13775 0.00000 -0.00000 -0.00000 -0.00000 3.13775 D104 -0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 0.00000 0.00040 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 0.000035 0.000004 NO Predicted change in Energy=-4.140152D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645090 5.301651 7.296097 2 9 0 -1.111917 7.922458 3.842341 3 9 0 3.888843 9.620150 3.882903 4 8 0 3.114647 5.624695 4.903583 5 1 0 3.256955 5.387660 3.965537 6 7 0 5.257051 7.456347 0.950438 7 7 0 4.349988 6.052604 2.458220 8 7 0 4.951458 7.088111 3.082311 9 7 0 2.053992 7.542734 8.479274 10 7 0 -0.390127 9.412750 15.447111 11 6 0 4.556499 6.319387 1.181191 12 6 0 5.483771 7.914220 2.169960 13 6 0 4.939312 7.173512 4.534685 14 6 0 3.539401 6.927140 5.063144 15 6 0 2.419414 8.005675 4.927134 16 6 0 1.063403 7.509873 4.594767 17 6 0 0.117140 8.360941 4.154747 18 6 0 0.345939 9.792237 4.256793 19 6 0 1.633657 10.180341 4.202855 20 6 0 2.659073 9.344728 4.365081 21 6 0 3.075003 7.578021 6.296454 22 6 0 2.295474 6.918100 7.364535 23 6 0 1.007601 5.523154 8.871697 24 6 0 1.323181 6.765207 9.350991 25 6 0 0.953160 7.318319 10.667588 26 6 0 0.298404 6.535095 11.627700 27 6 0 -0.050324 7.068898 12.857913 28 6 0 0.258135 8.404332 13.144500 29 6 0 0.915366 9.196424 12.196936 30 6 0 1.258418 8.651905 10.968449 31 6 0 -0.100982 8.962873 14.419963 32 1 0 4.188752 5.671933 0.398424 33 1 0 6.011306 8.818201 2.437772 34 1 0 0.834118 6.459071 4.721717 35 1 0 -0.485244 10.428309 4.556050 36 1 0 3.702307 8.371896 6.689600 37 1 0 0.442952 4.734766 9.347379 38 1 0 0.061214 5.497403 11.420228 39 1 0 -0.556528 6.459323 13.597761 40 1 0 1.152007 10.229479 12.425726 41 1 0 1.766905 9.255918 10.226619 42 1 0 5.325777 8.148523 4.820410 43 1 0 5.584410 6.391638 4.944417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137913 0.000000 3 F 5.944220 5.281231 0.000000 4 O 2.826319 4.926438 4.195810 0.000000 5 H 3.701099 5.052467 4.280197 0.977940 0.000000 6 N 7.612907 7.010286 3.892735 4.855120 4.167814 7 N 5.593340 5.936713 3.869078 2.772900 1.977088 8 N 5.646193 6.167520 2.860300 2.971951 2.557922 9 N 2.567014 5.627462 5.367399 4.193976 5.144442 10 N 9.353196 11.722314 12.332214 11.738773 12.701539 11 C 6.848661 6.463938 4.317412 4.051880 3.210844 12 C 6.916521 6.804412 2.896233 4.281047 3.816584 13 C 4.688406 6.136581 2.741230 2.421636 2.518635 14 C 3.349135 4.910782 2.960976 1.379217 1.911679 15 C 3.677405 3.695132 2.419952 2.480518 2.912069 16 C 3.537200 2.338458 3.597656 2.803010 3.116311 17 C 4.643486 1.341807 3.985630 4.127087 4.328353 18 C 5.575887 2.406904 3.566732 5.045045 5.287641 19 C 5.776668 3.572980 2.345644 4.841308 5.065689 20 C 5.095634 4.064046 1.349329 3.786314 4.021876 21 C 2.868065 4.865348 3.264637 2.399405 3.203742 22 C 1.743728 5.002489 4.686327 2.898315 3.849659 23 C 1.714051 5.961831 7.069299 4.493983 5.398921 24 C 2.543268 6.133039 6.680817 4.928444 5.885595 25 C 3.989069 7.156363 7.742649 6.384681 7.345230 26 C 4.700822 8.032783 9.076932 7.346687 8.293272 27 C 6.077121 9.117900 10.128017 8.681828 9.635300 28 C 6.764177 9.414850 10.021847 9.154166 10.116648 29 C 6.302379 8.690922 8.839924 8.413506 9.367265 30 C 4.985969 7.545330 7.619816 7.027958 7.980615 31 C 8.197730 10.676635 11.286290 10.585140 11.547853 32 H 7.361061 6.709882 5.274462 4.631672 3.697750 33 H 7.418442 7.315427 2.690051 4.966824 4.657159 34 H 2.936789 2.588794 4.475195 2.435173 2.754971 35 H 6.191025 2.679812 4.498764 6.012877 6.305624 36 H 3.745181 5.611206 3.077415 3.329011 4.065036 37 H 2.444229 6.548621 8.099484 5.260917 6.108117 38 H 4.422153 8.042481 9.405267 7.197661 8.111548 39 H 6.774829 9.880154 11.141393 9.474327 10.414934 40 H 7.130198 9.171816 8.991184 9.035410 9.972403 41 H 4.923314 7.129147 6.699106 6.583077 7.508982 42 H 5.270784 6.515492 2.260395 3.356445 3.554322 43 H 4.715581 6.956923 3.798032 2.586426 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184919 1.350382 0.000000 9 N 8.182324 6.614014 6.142410 0.000000 10 N 15.680295 14.229215 13.668385 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811603 15.412803 12 C 1.322227 2.198675 1.340969 7.190885 14.595582 13 C 3.609402 2.432169 1.454933 4.901140 12.349014 14 C 4.488288 2.864873 2.437933 3.775625 11.377443 15 C 4.916102 3.692850 3.264436 3.600771 10.979221 16 C 5.556139 4.182118 4.193135 4.008958 11.113373 17 C 6.124098 5.111129 5.112812 4.808575 11.352581 18 C 6.364541 5.766466 5.468319 5.080065 11.220919 19 C 5.579188 5.240269 4.671756 5.041966 11.450686 20 C 4.687778 4.163340 3.463069 4.532096 11.494070 21 C 5.775467 4.322560 3.753905 2.410065 9.955294 22 C 7.085287 5.389067 5.041884 1.300433 8.874895 23 C 9.194639 7.251521 7.177749 2.308166 7.766510 24 C 9.301737 7.561724 7.250173 1.377870 6.863497 25 C 10.628525 8.974085 8.577634 2.459860 5.388404 26 C 11.808506 10.036309 9.745789 3.742995 4.831447 27 C 13.042481 11.337955 10.980919 4.881101 3.508996 28 C 13.212985 11.682057 11.180668 5.072650 2.595991 29 C 12.180386 10.794574 10.188788 4.225183 3.509238 30 C 10.852602 9.420094 8.847325 2.838871 4.832701 31 C 14.574163 13.090611 12.553255 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564884 16.168576 33 H 2.153070 3.226286 2.128831 7.333956 14.511194 34 H 5.897409 4.201188 4.476140 4.096542 11.191831 35 H 7.403171 6.850340 6.548783 5.492354 10.938721 36 H 6.016098 4.868591 4.027532 2.570484 9.722417 37 H 10.054410 8.028832 8.069444 3.351677 7.732031 38 H 11.851189 9.950850 9.796208 4.099238 5.634664 39 H 13.955162 12.179027 11.887303 5.847008 3.488627 40 H 12.498955 11.270517 10.564252 4.858668 3.489125 41 H 10.073088 8.790993 8.116766 2.463865 5.650745 42 H 3.931987 3.305297 2.070163 4.945588 12.132461 43 H 4.146401 2.796411 2.086418 5.126801 12.455071 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537126 0.000000 14 C 4.058745 3.622901 1.516482 0.000000 15 C 4.630636 4.123185 2.682610 1.560804 0.000000 16 C 5.027075 5.057948 3.890941 2.586411 1.481571 17 C 5.719955 5.739309 4.980731 3.820058 2.454233 18 C 6.264888 5.854838 5.294716 4.365453 2.817882 19 C 5.707926 4.908293 4.480902 3.867205 2.423049 20 C 4.784357 3.852769 3.153163 2.665896 1.471871 21 C 5.472194 4.789900 2.596748 1.469818 1.577252 22 C 6.610933 6.175848 3.881129 2.616073 2.671910 23 C 8.507205 8.406340 6.082080 4.783958 4.869877 24 C 8.797656 8.378422 6.036549 4.829440 4.723453 25 C 10.196747 9.648379 7.315933 6.184776 5.964493 26 C 11.283060 10.873769 8.500380 7.331518 7.180451 27 C 12.574992 12.065368 9.704820 8.582811 8.359092 28 C 12.881913 12.165031 9.877106 8.846305 8.506183 29 C 11.953319 11.092998 8.887879 7.932603 7.518648 30 C 10.588125 9.788319 7.558302 6.561274 6.185710 31 C 14.280939 13.503766 11.239443 10.244347 9.868253 32 H 1.080351 3.137397 4.463938 4.874097 5.393155 33 H 3.152702 1.080370 2.872494 4.071733 4.445089 34 H 5.139159 5.499835 4.171093 2.766625 2.224262 35 H 7.327488 6.902405 6.326133 5.358460 3.800512 36 H 5.940118 4.879572 2.758616 2.181563 2.210479 37 H 9.280028 9.329208 7.023301 5.722689 5.843271 38 H 11.212543 10.991477 8.603248 7.386098 7.349340 39 H 13.428844 13.007559 10.623261 9.478142 9.296624 40 H 12.382203 11.371250 9.270984 8.415029 7.923415 41 H 9.910843 8.973572 6.840957 5.935185 5.483923 42 H 4.145051 2.665473 1.087033 2.177576 2.911828 43 H 3.901755 3.166385 1.093324 2.117290 3.552832 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453055 0.000000 19 C 2.758656 2.369041 1.346013 0.000000 20 C 2.442460 2.733770 2.358512 1.332683 0.000000 21 C 2.635701 3.734813 4.063343 3.637679 2.650369 22 C 3.088658 4.138800 4.660409 4.590909 3.875236 23 C 4.716173 5.576340 6.321408 6.624154 6.135256 24 C 4.821170 5.567931 6.005728 6.185697 5.770428 25 C 6.076841 6.648540 6.898353 7.102607 6.836525 26 C 7.141257 7.694907 8.058629 8.378487 8.137102 27 C 8.349517 8.800143 9.030663 9.350236 9.200459 28 C 8.634028 8.990962 8.995850 9.219505 9.150248 29 C 7.788411 8.124777 7.982801 8.086369 8.024990 30 C 6.478124 6.914745 6.868719 6.946235 6.785743 31 C 10.000073 10.285161 10.206743 10.434582 10.433809 32 H 5.545731 6.157821 6.828699 6.428682 5.618159 33 H 5.553927 6.156158 6.029425 4.912713 3.902463 34 H 1.082992 2.110124 3.400657 3.841397 3.432880 35 H 3.304099 2.190415 1.088580 2.162400 3.331267 36 H 3.477819 4.390788 4.381908 3.705899 2.727293 37 H 5.538366 6.341823 7.176453 7.585393 7.140464 38 H 7.186190 7.809621 8.357120 8.746025 8.445465 39 H 9.207700 9.656112 9.958737 10.339592 10.193529 40 H 8.290237 8.542334 8.220243 8.237112 8.247911 41 H 5.938126 6.355339 6.160000 6.095740 5.929711 42 H 4.315857 5.255295 5.274300 4.259273 2.957963 43 H 4.670354 5.864535 6.283190 5.523824 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613828 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475220 0.000000 26 C 6.100769 4.723299 3.020354 2.507293 1.401414 27 C 7.285577 5.975175 4.404368 3.778524 2.422130 28 C 7.450722 6.306158 5.207661 4.267524 2.792414 29 C 6.488370 5.517930 4.955667 3.765173 2.422315 30 C 5.126475 4.131557 3.774700 2.485959 1.400769 31 C 8.831540 7.726782 6.621471 5.705475 4.230377 32 H 6.297648 7.325581 9.051973 9.463362 10.891987 33 H 5.004932 6.456841 8.791461 8.601506 9.775703 34 H 2.958616 3.054628 4.257742 4.665092 6.008815 35 H 4.881445 5.285976 6.701786 6.299220 7.006564 36 H 1.085500 2.132660 4.487573 3.914677 4.948962 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298012 4.843443 2.718699 2.735256 2.162815 39 H 8.230954 6.870044 5.065432 4.654237 3.406310 40 H 6.949541 6.155356 5.899277 4.635135 3.406676 41 H 4.469078 3.733136 4.043004 2.677173 2.147306 42 H 2.751392 4.143580 6.477046 6.201654 7.348368 43 H 3.087495 4.117187 6.093026 6.141297 7.420371 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234809 13.615366 12.741349 11.366289 33 H 11.059141 12.181247 12.161590 11.016031 9.766783 34 H 6.927147 8.206815 8.663663 7.961068 6.634019 35 H 8.110453 8.966367 8.854974 7.865264 6.878577 36 H 6.272577 7.336766 7.316358 6.227169 4.935539 37 H 2.908942 4.244449 5.283749 5.315030 4.317040 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614919 9.729826 9.748687 8.658115 7.388855 43 H 8.522247 9.738189 9.983060 9.070051 7.753191 31 32 33 34 35 31 C 0.000000 32 H 15.027830 0.000000 33 H 13.451911 4.168890 0.000000 34 H 10.059791 5.528474 6.130675 0.000000 35 H 9.979575 7.858448 7.020307 4.186049 0.000000 36 H 8.635553 6.863332 4.858879 3.969631 5.129956 37 H 6.625999 9.746440 9.768505 4.952069 7.498987 38 H 4.586305 11.770607 11.274565 6.811184 8.469320 39 H 2.674192 14.048494 13.162300 8.984323 9.874739 40 H 2.674183 13.215485 11.196594 8.583052 8.040642 41 H 4.599892 10.737957 8.881029 6.244709 6.213052 42 H 11.057318 5.194255 2.568148 4.799895 6.247821 43 H 11.345523 4.809562 3.514786 4.755987 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625640 2.241438 0.000000 39 H 8.337764 4.694551 2.459379 0.000000 40 H 6.546586 6.338049 4.959173 4.301958 0.000000 41 H 4.127685 4.792362 4.296570 4.958214 2.482336 42 H 2.485844 7.482591 8.848822 10.700318 8.921410 43 H 3.241820 6.968923 8.558123 10.611129 9.505009 41 42 43 41 H 0.000000 42 H 6.566505 0.000000 43 H 7.118925 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277560 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3773524034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000070 0.000043 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2737 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2507 1757. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000090 -0.000000035 -0.000000864 2 9 0.000000108 0.000001396 -0.000000041 3 9 0.000000245 0.000001321 0.000001065 4 8 0.000000122 0.000000804 -0.000000911 5 1 0.000000065 0.000001226 -0.000000951 6 7 0.000000271 0.000002446 0.000000090 7 7 0.000000228 0.000002037 -0.000000497 8 7 0.000000124 0.000001555 -0.000000231 9 7 0.000000030 -0.000000726 -0.000000050 10 7 -0.000000475 -0.000003752 0.000000560 11 6 0.000000327 0.000002415 -0.000000516 12 6 0.000000396 0.000002031 0.000000728 13 6 0.000000087 0.000000935 0.000000039 14 6 0.000000249 0.000000975 -0.000000167 15 6 -0.000000158 0.000000933 -0.000000009 16 6 0.000000205 0.000001025 -0.000000146 17 6 0.000000436 0.000001727 0.000000152 18 6 0.000000162 0.000000738 0.000001038 19 6 0.000000199 0.000001566 0.000001119 20 6 0.000000249 0.000000860 0.000000637 21 6 0.000000103 0.000000162 0.000000453 22 6 -0.000000007 -0.000000237 -0.000000401 23 6 -0.000000169 -0.000001021 -0.000000923 24 6 -0.000000249 -0.000001004 -0.000000571 25 6 -0.000000211 -0.000001553 -0.000000181 26 6 -0.000000391 -0.000002072 -0.000000509 27 6 -0.000000349 -0.000002511 -0.000000375 28 6 -0.000000346 -0.000002759 0.000000200 29 6 -0.000000346 -0.000002340 0.000000776 30 6 -0.000000156 -0.000001894 0.000000395 31 6 -0.000000380 -0.000003215 0.000000553 32 1 0.000000289 0.000002859 -0.000000774 33 1 0.000000318 0.000001910 0.000000757 34 1 0.000000059 0.000000995 -0.000000573 35 1 0.000000280 0.000001169 0.000001042 36 1 -0.000000001 0.000000117 0.000000377 37 1 -0.000000273 -0.000001059 -0.000001397 38 1 -0.000000354 -0.000001939 -0.000001041 39 1 -0.000000446 -0.000002895 -0.000000689 40 1 -0.000000262 -0.000002419 0.000001082 41 1 -0.000000147 -0.000001402 0.000000669 42 1 0.000000193 0.000000858 0.000000410 43 1 0.000000065 0.000000773 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003752 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000067 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 31 42 Trust test= 0.00D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00202 0.00294 0.00435 0.00835 Eigenvalues --- 0.01276 0.01497 0.01530 0.01696 0.01789 Eigenvalues --- 0.01808 0.01903 0.01951 0.02002 0.02083 Eigenvalues --- 0.02101 0.02146 0.02160 0.02172 0.02187 Eigenvalues --- 0.02206 0.02218 0.02228 0.02242 0.02367 Eigenvalues --- 0.02457 0.02510 0.02552 0.02597 0.02638 Eigenvalues --- 0.02835 0.03293 0.04475 0.05018 0.05725 Eigenvalues --- 0.05811 0.06025 0.06607 0.06762 0.07236 Eigenvalues --- 0.08016 0.08682 0.09172 0.10396 0.12638 Eigenvalues --- 0.13207 0.14263 0.15778 0.15897 0.15987 Eigenvalues --- 0.15991 0.16002 0.16013 0.16015 0.16116 Eigenvalues --- 0.16336 0.16981 0.17970 0.19557 0.20889 Eigenvalues --- 0.22020 0.22417 0.22793 0.22912 0.23866 Eigenvalues --- 0.23930 0.24182 0.24447 0.24706 0.24953 Eigenvalues --- 0.25437 0.26038 0.26435 0.27662 0.28581 Eigenvalues --- 0.29888 0.30038 0.30772 0.31820 0.32430 Eigenvalues --- 0.33305 0.33974 0.34348 0.34856 0.34965 Eigenvalues --- 0.35027 0.35261 0.35274 0.35308 0.35432 Eigenvalues --- 0.35463 0.35486 0.35574 0.35696 0.35948 Eigenvalues --- 0.36041 0.36602 0.38133 0.40028 0.41995 Eigenvalues --- 0.42499 0.43968 0.45772 0.46235 0.46578 Eigenvalues --- 0.46822 0.47828 0.48289 0.49131 0.50316 Eigenvalues --- 0.50678 0.51738 0.52144 0.52535 0.53853 Eigenvalues --- 0.55077 0.56683 0.57044 0.58794 0.62123 Eigenvalues --- 0.64632 0.67738 1.29804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.60532327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83627 0.16373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94949 -0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98057 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 -0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74588 -0.00000 -0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00500 D92 -3.13074 -0.00000 -0.00000 0.00000 -0.00000 -3.13075 D93 3.13642 -0.00000 -0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D96 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D97 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D98 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D99 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D100 -0.00551 -0.00000 0.00000 -0.00000 0.00000 -0.00551 D101 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D103 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D104 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 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 0.000025 0.000004 NO Predicted change in Energy=-1.275007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645125 5.301630 7.296113 2 9 0 -1.111907 7.922455 3.842359 3 9 0 3.888858 9.620146 3.882930 4 8 0 3.114653 5.624685 4.903581 5 1 0 3.256943 5.387659 3.965531 6 7 0 5.257029 7.456373 0.950431 7 7 0 4.349947 6.052631 2.458203 8 7 0 4.951447 7.088116 3.082302 9 7 0 2.054005 7.542723 8.479278 10 7 0 -0.390170 9.412779 15.447083 11 6 0 4.556452 6.319427 1.181175 12 6 0 5.483772 7.914224 2.169957 13 6 0 4.939318 7.173499 4.534677 14 6 0 3.539411 6.927129 5.063146 15 6 0 2.419424 8.005667 4.927145 16 6 0 1.063412 7.509867 4.594782 17 6 0 0.117151 8.360937 4.154762 18 6 0 0.345952 9.792231 4.256808 19 6 0 1.633670 10.180338 4.202869 20 6 0 2.659083 9.344721 4.365096 21 6 0 3.075022 7.578006 6.296461 22 6 0 2.295494 6.918084 7.364543 23 6 0 1.007629 5.523137 8.871710 24 6 0 1.323195 6.765196 9.350997 25 6 0 0.953163 7.318316 10.667587 26 6 0 0.298404 6.535096 11.627701 27 6 0 -0.050334 7.068907 12.857908 28 6 0 0.258117 8.404345 13.144485 29 6 0 0.915350 9.196433 12.196920 30 6 0 1.258413 8.651906 10.968440 31 6 0 -0.101014 8.962895 14.419941 32 1 0 4.188681 5.671993 0.398402 33 1 0 6.011330 8.818190 2.437776 34 1 0 0.834125 6.459066 4.721735 35 1 0 -0.485231 10.428304 4.556061 36 1 0 3.702327 8.371880 6.689604 37 1 0 0.442984 4.734747 9.347394 38 1 0 0.061220 5.497402 11.420235 39 1 0 -0.556541 6.459335 13.597757 40 1 0 1.151984 10.229491 12.425703 41 1 0 1.766901 9.255916 10.226608 42 1 0 5.325793 8.148504 4.820409 43 1 0 5.584414 6.391615 4.944393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137934 0.000000 3 F 5.944219 5.281236 0.000000 4 O 2.826320 4.926434 4.195811 0.000000 5 H 3.701099 5.052446 4.280197 0.977940 0.000000 6 N 7.612913 7.010266 3.892731 4.855126 4.167823 7 N 5.593339 5.936664 3.869058 2.772898 1.977090 8 N 5.646194 6.167502 2.860293 2.971952 2.557927 9 N 2.567014 5.627452 5.367382 4.193978 5.144441 10 N 9.353197 11.722269 12.332182 11.738776 12.701538 11 C 6.848665 6.463891 4.317396 4.051883 3.210850 12 C 6.916526 6.804408 2.896238 4.281052 3.816593 13 C 4.688404 6.136576 2.741227 2.421635 2.518638 14 C 3.349135 4.910780 2.960974 1.379217 1.911679 15 C 3.677413 3.695130 2.419951 2.480518 2.912062 16 C 3.537215 2.338458 3.597659 2.803008 3.116295 17 C 4.643506 1.341807 3.985633 4.127084 4.328335 18 C 5.575905 2.406904 3.566732 5.045042 5.287623 19 C 5.776684 3.572982 2.345644 4.841310 5.065680 20 C 5.095641 4.064046 1.349329 3.786314 4.021868 21 C 2.868065 4.865350 3.264628 2.399405 3.203740 22 C 1.743728 5.002492 4.686318 2.898316 3.849658 23 C 1.714051 5.961840 7.069292 4.493985 5.398922 24 C 2.543268 6.133030 6.680802 4.928447 5.885595 25 C 3.989069 7.156343 7.742629 6.384684 7.345229 26 C 4.700824 8.032763 9.076914 7.346692 8.293275 27 C 6.077122 9.117873 10.127995 8.681833 9.635302 28 C 6.764177 9.414815 10.021819 9.154169 10.116647 29 C 6.302378 8.690885 8.839893 8.413507 9.367261 30 C 4.985968 7.545300 7.619788 7.027958 7.980611 31 C 8.197730 10.676594 11.286260 10.585143 11.547851 32 H 7.361064 6.709817 5.274442 4.631675 3.697755 33 H 7.418449 7.315443 2.690073 4.966831 4.657170 34 H 2.936801 2.588794 4.475199 2.435172 2.754959 35 H 6.191049 2.679809 4.498764 6.012876 6.305608 36 H 3.745180 5.611207 3.077399 3.329012 4.065036 37 H 2.444229 6.548632 8.099478 5.260920 6.108118 38 H 4.422156 8.042470 9.405254 7.197668 8.111553 39 H 6.774830 9.880129 11.141372 9.474334 10.414938 40 H 7.130196 9.171773 8.991149 9.035410 9.972397 41 H 4.923313 7.129116 6.699076 6.583076 7.508976 42 H 5.270780 6.515494 2.260394 3.356444 3.554325 43 H 4.715576 6.956915 3.798029 2.586420 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614006 6.142409 0.000000 10 N 15.680284 14.229207 13.668385 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811594 15.412788 12 C 1.322227 2.198675 1.340968 7.190886 14.595579 13 C 3.609402 2.432170 1.454933 4.901146 12.349025 14 C 4.488289 2.864864 2.437931 3.775625 11.377443 15 C 4.916094 3.692823 3.264427 3.600764 10.979202 16 C 5.556129 4.182083 4.193123 4.008948 11.113344 17 C 6.124077 5.111081 5.112794 4.808567 11.352544 18 C 6.364514 5.766416 5.468298 5.080057 11.220879 19 C 5.579164 5.240227 4.671740 5.041961 11.450652 20 C 4.687762 4.163306 3.463056 4.532087 11.494043 21 C 5.775464 4.322549 3.753902 2.410065 9.955292 22 C 7.085286 5.389059 5.041883 1.300433 8.874894 23 C 9.194643 7.251519 7.177751 2.308166 7.766511 24 C 9.301735 7.561719 7.250174 1.377870 6.863497 25 C 10.628521 8.974079 8.577635 2.459859 5.388404 26 C 11.808505 10.036307 9.745793 3.742995 4.831447 27 C 13.042478 11.337952 10.980922 4.881101 3.508996 28 C 13.212976 11.682049 11.180669 5.072649 2.595991 29 C 12.180374 10.794562 10.188785 4.225181 3.509237 30 C 10.852591 9.420082 8.847322 2.838869 4.832701 31 C 14.574153 13.090603 12.553255 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564872 16.168554 33 H 2.153070 3.226287 2.128831 7.333961 14.511196 34 H 5.897409 4.201163 4.476135 4.096528 11.191801 35 H 7.403140 6.850289 6.548762 5.492351 10.938679 36 H 6.016092 4.868582 4.027528 2.570487 9.722420 37 H 10.054415 8.028832 8.069447 3.351678 7.732033 38 H 11.851194 9.950853 9.796215 4.099239 5.634664 39 H 13.955162 12.179027 11.887308 5.847008 3.488627 40 H 12.498938 11.270501 10.564247 4.858666 3.489125 41 H 10.073074 8.790977 8.116761 2.463863 5.650745 42 H 3.931985 3.305296 2.070163 4.945593 12.132470 43 H 4.146399 2.796420 2.086419 5.126817 12.455103 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622905 1.516482 0.000000 15 C 4.630614 4.123187 2.682610 1.560805 0.000000 16 C 5.027045 5.057949 3.890938 2.586410 1.481570 17 C 5.719910 5.739305 4.980727 3.820056 2.454232 18 C 6.264837 5.854831 5.294712 4.365452 2.817880 19 C 5.707882 4.908287 4.480902 3.867208 2.423052 20 C 4.784324 3.852768 3.153162 2.665896 1.471870 21 C 5.472185 4.789901 2.596749 1.469817 1.577253 22 C 6.610927 6.175850 3.881131 2.616073 2.671910 23 C 8.507206 8.406345 6.082082 4.783959 4.869878 24 C 8.797650 8.378424 6.036555 4.829441 4.723447 25 C 10.196739 9.648380 7.315941 6.184777 5.964483 26 C 11.283057 10.873773 8.500389 7.331520 7.180442 27 C 12.574987 12.065371 9.704831 8.582813 8.359080 28 C 12.881901 12.165030 9.877116 8.846304 8.506167 29 C 11.953302 11.092994 8.887888 7.932601 7.518630 30 C 10.588110 9.788315 7.558310 6.561272 6.185694 31 C 14.280926 13.503764 11.239454 10.244347 9.868236 32 H 1.080351 3.137398 4.463938 4.874090 5.393126 33 H 3.152702 1.080370 2.872493 4.071740 4.445103 34 H 5.139142 5.499842 4.171092 2.766625 2.224261 35 H 7.327434 6.902397 6.326132 5.358461 3.800512 36 H 5.940108 4.879570 2.758618 2.181562 2.210479 37 H 9.280031 9.329213 7.023302 5.722690 5.843273 38 H 11.212546 10.991484 8.603258 7.386102 7.349336 39 H 13.428841 13.007562 10.623272 9.478145 9.296614 40 H 12.382182 11.371243 9.270992 8.415025 7.923394 41 H 9.910824 8.973566 6.840963 5.935181 5.483906 42 H 4.145049 2.665472 1.087033 2.177577 2.911833 43 H 3.901760 3.166379 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416228 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358509 1.332684 0.000000 21 C 2.635702 3.734816 4.063348 3.637685 2.650369 22 C 3.088658 4.138804 4.660413 4.590914 3.875235 23 C 4.716176 5.576348 6.321416 6.624162 6.135257 24 C 4.821162 5.567925 6.005723 6.185694 5.770421 25 C 6.076826 6.648524 6.898337 7.102594 6.836511 26 C 7.141244 7.694892 8.058613 8.378475 8.137089 27 C 8.349499 8.800122 9.030640 9.350218 9.200442 28 C 8.634004 8.990933 8.995819 9.219479 9.150226 29 C 7.788385 8.124745 7.982767 8.086341 8.024965 30 C 6.478101 6.914719 6.868692 6.946212 6.785722 31 C 10.000047 10.285128 10.206706 10.434551 10.433784 32 H 5.545691 6.157760 6.828632 6.428625 5.618118 33 H 5.553942 6.156173 6.029440 4.912730 3.902481 34 H 1.082992 2.110124 3.400655 3.841401 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390790 4.381911 3.705902 2.727291 37 H 5.538370 6.341833 7.176464 7.585403 7.140466 38 H 7.186182 7.809613 8.357112 8.746020 8.445457 39 H 9.207683 9.656091 9.958716 10.339575 10.193514 40 H 8.290207 8.542297 8.220203 8.237077 8.247882 41 H 5.938102 6.355311 6.159971 6.095715 5.929688 42 H 4.315861 5.255299 5.274305 4.259281 2.957970 43 H 4.670350 5.864530 6.283187 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539844 1.475221 0.000000 26 C 6.100769 4.723300 3.020355 2.507294 1.401414 27 C 7.285576 5.975175 4.404369 3.778525 2.422130 28 C 7.450720 6.306157 5.207662 4.267524 2.792413 29 C 6.488367 5.517929 4.955667 3.765173 2.422315 30 C 5.126472 4.131555 3.774700 2.485959 1.400768 31 C 8.831538 7.726781 6.621472 5.705475 4.230377 32 H 6.297636 7.325573 9.051972 9.463353 10.891975 33 H 5.004939 6.456847 8.791468 8.601513 9.775708 34 H 2.958615 3.054624 4.257741 4.665080 6.008797 35 H 4.881453 5.285986 6.701799 6.299220 7.006551 36 H 1.085500 2.132661 4.487574 3.914680 4.948965 37 H 4.931525 3.482880 1.080120 2.213032 2.945848 38 H 6.298014 4.843445 2.718701 2.735257 2.162815 39 H 8.230954 6.870044 5.065433 4.654238 3.406310 40 H 6.949537 6.155353 5.899278 4.635135 3.406676 41 H 4.469074 3.733133 4.043004 2.677173 2.147307 42 H 2.751394 4.143581 6.477046 6.201657 7.348374 43 H 3.087501 4.117195 6.093032 6.141312 7.420392 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915382 13.234799 13.615349 12.741326 11.366268 33 H 11.059148 12.181253 12.161594 11.016033 9.766785 34 H 6.927130 8.206795 8.663638 7.961040 6.633995 35 H 8.110440 8.966345 8.854943 7.865231 6.878552 36 H 6.272580 7.336769 7.316361 6.227171 4.935541 37 H 2.908944 4.244452 5.283751 5.315032 4.317042 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874156 3.393466 2.147279 1.083375 42 H 8.614925 9.729833 9.748694 8.658122 7.388861 43 H 8.522270 9.738215 9.983088 9.070078 7.753215 31 32 33 34 35 31 C 0.000000 32 H 15.027810 0.000000 33 H 13.451914 4.168890 0.000000 34 H 10.059764 5.528448 6.130692 0.000000 35 H 9.979538 7.858375 7.020321 4.186048 0.000000 36 H 8.635555 6.863319 4.858882 3.969628 5.129964 37 H 6.626002 9.746442 9.768511 4.952069 7.499003 38 H 4.586305 11.770608 11.274574 6.811173 8.469315 39 H 2.674192 14.048488 13.162306 8.984304 9.874718 40 H 2.674183 13.215456 11.196594 8.583022 8.040601 41 H 4.599892 10.737931 8.881030 6.244683 6.213026 42 H 11.057327 5.194254 2.568148 4.799897 6.247829 43 H 11.345554 4.809570 3.514776 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625644 2.241441 0.000000 39 H 8.337767 4.694554 2.459379 0.000000 40 H 6.546587 6.338051 4.959173 4.301958 0.000000 41 H 4.127686 4.792363 4.296571 4.958214 2.482336 42 H 2.485845 7.482590 8.848829 10.700326 8.921417 43 H 3.241830 6.968927 8.558144 10.611156 9.505037 41 42 43 41 H 0.000000 42 H 6.566511 0.000000 43 H 7.118948 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277571 0.0637769 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3785553248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000036 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2386 2006. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1790 1299. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000103 -0.000000099 -0.000001155 2 9 0.000000092 0.000001456 -0.000000103 3 9 0.000000026 0.000001235 0.000001043 4 8 0.000000035 0.000000882 -0.000000745 5 1 0.000000122 0.000001276 -0.000000960 6 7 0.000000291 0.000002457 0.000000102 7 7 0.000000293 0.000001857 -0.000000587 8 7 0.000000238 0.000001508 0.000000135 9 7 -0.000000139 -0.000000698 0.000000008 10 7 -0.000000432 -0.000003715 0.000000757 11 6 0.000000444 0.000002597 -0.000000506 12 6 0.000000167 0.000002110 0.000000183 13 6 0.000000045 0.000000981 0.000000063 14 6 0.000000125 0.000001018 -0.000000132 15 6 0.000000026 0.000000755 0.000000195 16 6 0.000000237 0.000001050 -0.000000057 17 6 0.000000263 0.000001154 0.000000318 18 6 0.000000028 0.000001404 0.000000720 19 6 0.000000211 0.000001278 0.000001138 20 6 0.000000729 0.000001002 0.000000927 21 6 0.000000030 0.000000226 0.000000000 22 6 0.000000006 -0.000000248 -0.000000411 23 6 -0.000000234 -0.000000801 -0.000001002 24 6 -0.000000093 -0.000001038 -0.000000340 25 6 -0.000000236 -0.000001661 -0.000000207 26 6 -0.000000344 -0.000002031 -0.000000536 27 6 -0.000000343 -0.000002546 -0.000000388 28 6 -0.000000359 -0.000002580 0.000000379 29 6 -0.000000308 -0.000002407 0.000000690 30 6 -0.000000238 -0.000001685 0.000000452 31 6 -0.000000393 -0.000003376 0.000000188 32 1 0.000000405 0.000002788 -0.000000696 33 1 0.000000312 0.000001887 0.000000791 34 1 0.000000091 0.000001074 -0.000000598 35 1 0.000000232 0.000001120 0.000001121 36 1 -0.000000010 0.000000003 0.000000412 37 1 -0.000000246 -0.000001027 -0.000001365 38 1 -0.000000351 -0.000001949 -0.000001077 39 1 -0.000000431 -0.000002901 -0.000000671 40 1 -0.000000243 -0.000002441 0.000001104 41 1 -0.000000163 -0.000001487 0.000000723 42 1 0.000000129 0.000000800 0.000000424 43 1 0.000000090 0.000000770 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000077 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 43 DE= -1.46D-11 DEPred=-1.28D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00017 0.00181 0.00312 0.00416 0.00840 Eigenvalues --- 0.01208 0.01508 0.01525 0.01709 0.01782 Eigenvalues --- 0.01806 0.01900 0.01945 0.01997 0.02082 Eigenvalues --- 0.02100 0.02146 0.02163 0.02175 0.02187 Eigenvalues --- 0.02205 0.02216 0.02229 0.02244 0.02367 Eigenvalues --- 0.02469 0.02501 0.02533 0.02601 0.02637 Eigenvalues --- 0.02849 0.03318 0.04415 0.05039 0.05736 Eigenvalues --- 0.05815 0.06062 0.06612 0.06732 0.07246 Eigenvalues --- 0.08078 0.08663 0.09159 0.10376 0.12796 Eigenvalues --- 0.13173 0.14278 0.15820 0.15892 0.15989 Eigenvalues --- 0.16000 0.16002 0.16015 0.16018 0.16123 Eigenvalues --- 0.16386 0.17020 0.17971 0.19606 0.20853 Eigenvalues --- 0.22017 0.22405 0.22802 0.22902 0.23870 Eigenvalues --- 0.23983 0.24170 0.24448 0.24704 0.24950 Eigenvalues --- 0.25454 0.26066 0.26584 0.27728 0.28474 Eigenvalues --- 0.29849 0.30087 0.30871 0.31872 0.32423 Eigenvalues --- 0.33271 0.34090 0.34351 0.34843 0.34959 Eigenvalues --- 0.35033 0.35253 0.35270 0.35312 0.35432 Eigenvalues --- 0.35465 0.35480 0.35580 0.35699 0.35952 Eigenvalues --- 0.36047 0.36534 0.38310 0.40097 0.41996 Eigenvalues --- 0.42497 0.44166 0.45775 0.46039 0.46561 Eigenvalues --- 0.46762 0.47862 0.48508 0.49325 0.50331 Eigenvalues --- 0.50642 0.51819 0.52105 0.52602 0.53927 Eigenvalues --- 0.55124 0.56718 0.57108 0.58823 0.62246 Eigenvalues --- 0.64747 0.67698 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.10836847D-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= 1.72249388D-04 Skip linear search -- no minimum in search direction. 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 3.29517 -0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86573 R19 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94949 -0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 -0.00000 2.98057 R26 2.54472 0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 0.00000 0.00000 2.74588 R29 2.54360 0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 0.00000 0.00000 -0.00000 -0.00000 2.51841 R32 2.79268 -0.00000 0.00000 -0.00000 -0.00000 2.79268 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 0.00000 0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78776 0.00000 0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 -0.00000 0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 0.00000 0.00000 0.00000 0.00000 2.64707 R39 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R41 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71736 -0.00000 0.00000 0.00000 0.00000 2.71736 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 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 -0.00000 0.00000 0.00000 0.00000 1.79477 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79498 A5 1.91217 -0.00000 0.00000 -0.00000 -0.00000 1.91217 A6 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09744 A7 2.27355 0.00000 0.00000 0.00000 0.00000 2.27355 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99861 0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15959 0.00000 0.00000 -0.00000 -0.00000 2.15959 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92423 0.00000 0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A16 1.88816 -0.00000 0.00000 0.00000 0.00000 1.88816 A17 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A18 1.96310 -0.00000 0.00000 -0.00000 -0.00000 1.96310 A19 1.87329 0.00000 0.00000 0.00000 0.00000 1.87329 A20 1.91045 0.00000 0.00000 -0.00000 -0.00000 1.91045 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00587 0.00000 0.00000 -0.00000 -0.00000 2.00587 A23 2.00199 -0.00000 0.00000 0.00000 0.00000 2.00199 A24 2.11739 -0.00000 0.00000 0.00000 0.00000 2.11739 A25 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A26 2.03204 0.00000 0.00000 0.00000 0.00000 2.03204 A27 2.14730 -0.00000 0.00000 -0.00000 -0.00000 2.14730 A28 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94745 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.10658 -0.00000 0.00000 0.00000 0.00000 2.10658 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A32 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A33 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A34 2.10971 0.00000 0.00000 0.00000 0.00000 2.10971 A35 2.07427 -0.00000 0.00000 0.00000 0.00000 2.07427 A36 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A37 2.01734 -0.00000 0.00000 -0.00000 -0.00000 2.01733 A38 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 A39 2.18098 0.00000 0.00000 0.00000 0.00000 2.18098 A40 2.15369 0.00000 0.00000 0.00001 0.00001 2.15369 A41 2.06071 0.00000 0.00000 0.00000 0.00000 2.06072 A42 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A44 2.18384 0.00000 0.00000 0.00000 0.00000 2.18384 A45 2.03217 -0.00000 0.00000 -0.00000 -0.00000 2.03216 A46 2.12855 0.00000 0.00000 0.00001 0.00001 2.12856 A47 1.93514 -0.00000 0.00000 0.00000 0.00000 1.93514 A48 1.94943 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A49 1.99287 0.00000 0.00000 -0.00000 -0.00000 1.99287 A50 2.19239 -0.00000 0.00000 0.00000 0.00000 2.19239 A51 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A52 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A53 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A54 2.25094 -0.00000 0.00000 0.00000 0.00000 2.25094 A55 1.99652 -0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A57 2.20825 -0.00000 0.00000 0.00000 0.00000 2.20825 A58 2.11657 -0.00000 0.00000 -0.00000 -0.00000 2.11657 A59 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A60 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A63 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 A64 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A65 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A66 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A67 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08733 0.00000 0.00000 -0.00000 -0.00000 2.08733 A71 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A74 2.07831 -0.00000 0.00000 0.00000 0.00000 2.07831 A75 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A76 3.14167 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00863 -0.00000 0.00000 0.00000 0.00000 0.00863 D2 3.13769 -0.00000 0.00000 0.00000 0.00000 3.13769 D3 -0.00913 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D4 3.13135 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0.00000 0.00000 -2.56017 D41 2.45104 0.00000 0.00000 0.00000 0.00000 2.45104 D42 -0.06914 0.00000 0.00000 0.00001 0.00001 -0.06913 D43 0.07406 -0.00000 0.00000 0.00001 0.00001 0.07407 D44 2.66935 -0.00000 0.00000 -0.00000 -0.00000 2.66935 D45 -2.39719 -0.00000 0.00000 0.00001 0.00001 -2.39718 D46 0.19810 -0.00000 0.00000 -0.00000 -0.00000 0.19810 D47 -2.87042 0.00000 0.00000 -0.00000 -0.00000 -2.87043 D48 0.28623 0.00000 0.00000 -0.00001 -0.00001 0.28622 D49 -0.28141 0.00000 0.00000 -0.00001 -0.00001 -0.28142 D50 2.87524 -0.00000 0.00000 -0.00001 -0.00001 2.87523 D51 2.29894 0.00000 0.00000 -0.00001 -0.00001 2.29894 D52 -0.82759 0.00000 0.00000 -0.00001 -0.00001 -0.82760 D53 0.06278 0.00000 0.00000 0.00001 0.00001 0.06279 D54 3.06688 0.00000 0.00000 0.00000 0.00000 3.06688 D55 -2.48364 0.00000 0.00000 0.00001 0.00001 -2.48363 D56 0.52046 -0.00000 0.00000 0.00000 0.00000 0.52046 D57 1.23016 -0.00000 0.00000 0.00001 0.00001 1.23017 D58 -2.04893 -0.00000 0.00000 0.00000 0.00000 -2.04892 D59 -0.20630 -0.00000 0.00000 0.00000 0.00000 -0.20629 D60 -2.55839 -0.00000 0.00000 -0.00000 -0.00000 -2.55839 D61 2.32198 0.00000 0.00000 0.00000 0.00000 2.32198 D62 -0.03011 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D63 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D64 -0.20994 0.00000 0.00000 0.00000 0.00000 -0.20993 D65 -0.02275 -0.00000 0.00000 0.00000 0.00000 -0.02274 D66 2.91649 0.00000 0.00000 0.00001 0.00001 2.91650 D67 -2.83357 -0.00000 0.00000 0.00001 0.00001 -2.83356 D68 0.50843 0.00000 0.00000 0.00001 0.00001 0.50844 D69 0.50625 -0.00000 0.00000 0.00000 0.00000 0.50625 D70 -2.43494 -0.00000 0.00000 0.00001 0.00001 -2.43493 D71 -0.27051 0.00000 0.00000 -0.00001 -0.00001 -0.27052 D72 2.65563 -0.00000 0.00000 -0.00001 -0.00001 2.65562 D73 2.74632 -0.00000 0.00000 -0.00001 -0.00001 2.74632 D74 -0.25219 0.00000 0.00000 0.00000 0.00000 -0.25219 D75 -0.11335 -0.00000 0.00000 -0.00006 -0.00006 -0.11341 D76 3.01501 -0.00000 0.00000 -0.00006 -0.00006 3.01496 D77 1.20616 -0.00000 0.00000 -0.00005 -0.00005 1.20611 D78 -1.94866 -0.00000 0.00000 -0.00005 -0.00005 -1.94871 D79 -2.73057 -0.00000 0.00000 -0.00004 -0.00004 -2.73062 D80 0.39779 -0.00000 0.00000 -0.00004 -0.00004 0.39775 D81 0.00826 0.00000 0.00000 0.00001 0.00001 0.00826 D82 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13942 D83 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D84 0.00340 0.00000 0.00000 0.00000 0.00000 0.00341 D85 -3.05721 0.00000 0.00000 -0.00000 -0.00000 -3.05721 D86 0.08568 -0.00000 0.00000 -0.00000 -0.00000 0.08568 D87 0.09072 -0.00000 0.00000 -0.00000 -0.00000 0.09072 D88 -3.04956 -0.00000 0.00000 -0.00001 -0.00001 -3.04957 D89 -3.13529 -0.00000 0.00000 -0.00001 -0.00001 -3.13530 D90 0.01215 -0.00000 0.00000 -0.00000 -0.00000 0.01214 D91 0.00500 -0.00000 0.00000 -0.00000 -0.00000 0.00500 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.13642 0.00000 0.00000 0.00001 0.00001 3.13643 D94 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D96 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D100 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D103 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775 D104 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.477437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645025 5.301678 7.296077 2 9 0 -1.111922 7.922424 3.842264 3 9 0 3.888824 9.620158 3.882899 4 8 0 3.114641 5.624704 4.903586 5 1 0 3.256967 5.387662 3.965545 6 7 0 5.257099 7.456336 0.950464 7 7 0 4.350030 6.052595 2.458243 8 7 0 4.951469 7.088120 3.082335 9 7 0 2.053968 7.542743 8.479273 10 7 0 -0.390027 9.412719 15.447163 11 6 0 4.556562 6.319368 1.181215 12 6 0 5.483787 7.914227 2.169986 13 6 0 4.939300 7.173532 4.534708 14 6 0 3.539384 6.927152 5.063147 15 6 0 2.419390 8.005678 4.927115 16 6 0 1.063388 7.509863 4.594730 17 6 0 0.117126 8.360920 4.154689 18 6 0 0.345912 9.792218 4.256730 19 6 0 1.633627 10.180332 4.202806 20 6 0 2.659048 9.344729 4.365056 21 6 0 3.074964 7.578038 6.296447 22 6 0 2.295433 6.918116 7.364526 23 6 0 1.007546 5.523176 8.871682 24 6 0 1.323149 6.765218 9.350987 25 6 0 0.953152 7.318323 10.667594 26 6 0 0.298385 6.535102 11.627701 27 6 0 -0.050316 7.068897 12.857926 28 6 0 0.258182 8.404318 13.144528 29 6 0 0.915422 9.196407 12.196968 30 6 0 1.258447 8.651897 10.968470 31 6 0 -0.100906 8.962850 14.420004 32 1 0 4.188842 5.671899 0.398447 33 1 0 6.011300 8.818222 2.437798 34 1 0 0.834110 6.459060 4.721681 35 1 0 -0.485279 10.428286 4.555972 36 1 0 3.702257 8.371920 6.689595 37 1 0 0.442888 4.734790 9.347359 38 1 0 0.061166 5.497420 11.420217 39 1 0 -0.556528 6.459324 13.597771 40 1 0 1.152093 10.229453 12.425770 41 1 0 1.766941 9.255907 10.226643 42 1 0 5.325752 8.148549 4.820431 43 1 0 5.584400 6.391668 4.944455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137887 0.000000 3 F 5.944215 5.281232 0.000000 4 O 2.826328 4.926434 4.195809 0.000000 5 H 3.701107 5.052465 4.280198 0.977940 0.000000 6 N 7.612912 7.010291 3.892746 4.855119 4.167812 7 N 5.593350 5.936724 3.869090 2.772900 1.977089 8 N 5.646199 6.167517 2.860302 2.971949 2.557920 9 N 2.567013 5.627510 5.367402 4.193977 5.144445 10 N 9.353197 11.722448 12.332226 11.738772 12.701543 11 C 6.848669 6.463952 4.317428 4.051880 3.210843 12 C 6.916525 6.804408 2.896235 4.281044 3.816581 13 C 4.688416 6.136579 2.741228 2.421636 2.518635 14 C 3.349140 4.910781 2.960975 1.379217 1.911680 15 C 3.677395 3.695132 2.419953 2.480517 2.912071 16 C 3.537182 2.338458 3.597657 2.803008 3.116311 17 C 4.643464 1.341807 3.985631 4.127084 4.328353 18 C 5.575865 2.406905 3.566732 5.045042 5.287640 19 C 5.776653 3.572980 2.345644 4.841306 5.065689 20 C 5.095624 4.064047 1.349328 3.786313 4.021877 21 C 2.868066 4.865350 3.264634 2.399406 3.203744 22 C 1.743728 5.002502 4.686326 2.898317 3.849663 23 C 1.714051 5.961843 7.069298 4.493990 5.398929 24 C 2.543268 6.133085 6.680820 4.928448 5.885601 25 C 3.989069 7.156437 7.742655 6.384682 7.345235 26 C 4.700823 8.032848 9.076937 7.346689 8.293278 27 C 6.077122 9.117986 10.128024 8.681830 9.635305 28 C 6.764177 9.414963 10.021857 9.154165 10.116652 29 C 6.302378 8.691044 8.839934 8.413505 9.367268 30 C 4.985968 7.545435 7.619825 7.027956 7.980618 31 C 8.197731 10.676761 11.286301 10.585139 11.547856 32 H 7.361071 6.709906 5.274482 4.631675 3.697752 33 H 7.418444 7.315413 2.690041 4.966820 4.657156 34 H 2.936772 2.588793 4.475195 2.435171 2.754972 35 H 6.190999 2.679815 4.498764 6.012874 6.305624 36 H 3.745185 5.611209 3.077409 3.329011 4.065037 37 H 2.444228 6.548627 8.099482 5.260925 6.108126 38 H 4.422155 8.042521 9.405270 7.197666 8.111555 39 H 6.774830 9.880234 11.141399 9.474330 10.414940 40 H 7.130197 9.171953 8.991196 9.035407 9.972404 41 H 4.923313 7.129259 6.699117 6.583075 7.508985 42 H 5.270792 6.515488 2.260389 3.356445 3.554321 43 H 4.715600 6.956922 3.798029 2.586429 2.717211 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182328 6.614018 6.142404 0.000000 10 N 15.680298 14.229216 13.668368 7.617178 0.000000 11 C 1.355248 1.320842 2.088346 7.811611 15.412813 12 C 1.322227 2.198675 1.340968 7.190881 14.595567 13 C 3.609402 2.432169 1.454933 4.901128 12.348981 14 C 4.488290 2.864877 2.437932 3.775623 11.377438 15 C 4.916109 3.692862 3.264437 3.600787 10.979252 16 C 5.556145 4.182130 4.193134 4.008991 11.113441 17 C 6.124104 5.111141 5.112811 4.808617 11.352685 18 C 6.364550 5.766480 5.468318 5.080105 11.221025 19 C 5.579196 5.240282 4.671756 5.041997 11.450762 20 C 4.687786 4.163352 3.463070 4.532114 11.494110 21 C 5.775470 4.322565 3.753905 2.410064 9.955291 22 C 7.085290 5.389073 5.041883 1.300432 8.874894 23 C 9.194645 7.251529 7.177751 2.308166 7.766512 24 C 9.301742 7.561730 7.250170 1.377870 6.863497 25 C 10.628529 8.974090 8.577627 2.459859 5.388404 26 C 11.808510 10.036314 9.745783 3.742995 4.831447 27 C 13.042485 11.337959 10.980911 4.881100 3.508996 28 C 13.212988 11.682059 11.180655 5.072649 2.595992 29 C 12.180389 10.794575 10.188773 4.225181 3.509238 30 C 10.852605 9.420096 8.847312 2.838869 4.832702 31 C 14.574166 13.090612 12.553240 6.477072 1.158028 32 H 2.151769 2.100874 3.128983 8.564899 16.168600 33 H 2.153071 3.226287 2.128831 7.333945 14.511167 34 H 5.897412 4.201196 4.476138 4.096574 11.191898 35 H 7.403180 6.850353 6.548781 5.492397 10.938852 36 H 6.016099 4.868594 4.027529 2.570475 9.722399 37 H 10.054416 8.028841 8.069448 3.351678 7.732035 38 H 11.851194 9.950857 9.796207 4.099238 5.634664 39 H 13.955166 12.179032 11.887296 5.847008 3.488627 40 H 12.498957 11.270517 10.564233 4.858666 3.489125 41 H 10.073091 8.790995 8.116752 2.463863 5.650745 42 H 3.931987 3.305297 2.070163 4.945574 12.132422 43 H 4.146397 2.796406 2.086417 5.126779 12.455015 11 12 13 14 15 11 C 0.000000 12 C 2.093082 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058750 3.622900 1.516481 0.000000 15 C 4.630649 4.123185 2.682610 1.560803 0.000000 16 C 5.027088 5.057946 3.890940 2.586411 1.481571 17 C 5.719971 5.739306 4.980730 3.820057 2.454233 18 C 6.264906 5.854837 5.294714 4.365452 2.817881 19 C 5.707942 4.908291 4.480901 3.867205 2.423050 20 C 4.784372 3.852768 3.153162 2.665896 1.471871 21 C 5.472200 4.789899 2.596747 1.469818 1.577251 22 C 6.610940 6.175847 3.881126 2.616073 2.671914 23 C 8.507215 8.406342 6.082081 4.783962 4.869879 24 C 8.797665 8.378419 6.036540 4.829440 4.723465 25 C 10.196757 9.648373 7.315916 6.184774 5.964512 26 C 11.283070 10.873764 8.500367 7.331517 7.180467 27 C 12.575003 12.065361 9.704801 8.582809 8.359113 28 C 12.881923 12.165020 9.877080 8.846300 8.506210 29 C 11.953329 11.092985 8.887848 7.932597 7.518678 30 C 10.588135 9.788308 7.558276 6.561269 6.185738 31 C 14.280950 13.503753 11.239413 10.244342 9.868282 32 H 1.080351 3.137398 4.463938 4.874103 5.393174 33 H 3.152703 1.080370 2.872494 4.071728 4.445081 34 H 5.139168 5.499832 4.171092 2.766625 2.224262 35 H 7.327506 6.902403 6.326130 5.358458 3.800510 36 H 5.940122 4.879569 2.758612 2.181562 2.210478 37 H 9.280038 9.329210 7.023303 5.722692 5.843271 38 H 11.212553 10.991476 8.603242 7.386100 7.349350 39 H 13.428854 13.007552 10.623244 9.478141 9.296642 40 H 12.382213 11.371234 9.270947 8.415021 7.923449 41 H 9.910853 8.973560 6.840926 5.935179 5.483955 42 H 4.145051 2.665472 1.087033 2.177575 2.911826 43 H 3.901750 3.166384 1.093324 2.117291 3.552832 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416228 1.453055 0.000000 19 C 2.758656 2.369040 1.346013 0.000000 20 C 2.442460 2.733770 2.358512 1.332683 0.000000 21 C 2.635702 3.734815 4.063344 3.637681 2.650369 22 C 3.088668 4.138811 4.660417 4.590916 3.875240 23 C 4.716181 5.576349 6.321413 6.624159 6.135259 24 C 4.821199 5.567969 6.005762 6.185723 5.770443 25 C 6.076884 6.648600 6.898411 7.102649 6.836548 26 C 7.141294 7.694958 8.058677 8.378523 8.137121 27 C 8.349563 8.800210 9.030728 9.350283 9.200484 28 C 8.634087 8.991051 8.995939 9.219570 9.150282 29 C 7.788476 8.124874 7.982902 8.086443 8.025028 30 C 6.478183 6.914832 6.868807 6.946300 6.785777 31 C 10.000138 10.285259 10.206842 10.434654 10.433846 32 H 5.545752 6.157846 6.828725 6.428704 5.618180 33 H 5.553916 6.156145 6.029411 4.912699 3.902452 34 H 1.082992 2.110123 3.400656 3.841396 3.432880 35 H 3.304098 2.190416 1.088580 2.162399 3.331266 36 H 3.477820 4.390790 4.381909 3.705901 2.727292 37 H 5.538369 6.341827 7.176453 7.585395 7.140465 38 H 7.186213 7.809652 8.357148 8.746046 8.445477 39 H 9.207742 9.656173 9.958796 10.339635 10.193552 40 H 8.290310 8.542445 8.220360 8.237198 8.247955 41 H 5.938191 6.355433 6.160099 6.095814 5.929751 42 H 4.315855 5.255292 5.274297 4.259270 2.957959 43 H 4.670355 5.864535 6.283189 5.523823 4.196899 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889539 2.424052 0.000000 24 C 3.613828 2.216922 1.368213 0.000000 25 C 4.865847 3.587777 2.539844 1.475221 0.000000 26 C 6.100769 4.723300 3.020355 2.507293 1.401413 27 C 7.285576 5.975175 4.404369 3.778524 2.422130 28 C 7.450720 6.306157 5.207662 4.267524 2.792413 29 C 6.488366 5.517929 4.955668 3.765173 2.422316 30 C 5.126471 4.131555 3.774701 2.485959 1.400768 31 C 8.831537 7.726781 6.621473 5.705475 4.230377 32 H 6.297657 7.325593 9.051987 9.463378 10.892005 33 H 5.004927 6.456835 8.791458 8.601498 9.775689 34 H 2.958619 3.054640 4.257754 4.665123 6.008859 35 H 4.881444 5.285983 6.701789 6.299258 7.006631 36 H 1.085500 2.132659 4.487573 3.914672 4.948952 37 H 4.931526 3.482881 1.080120 2.213032 2.945849 38 H 6.298014 4.843445 2.718700 2.735256 2.162815 39 H 8.230953 6.870045 5.065434 4.654238 3.406310 40 H 6.949536 6.155353 5.899278 4.635135 3.406676 41 H 4.469073 3.733134 4.043005 2.677173 2.147307 42 H 2.751390 4.143575 6.477045 6.201643 7.348348 43 H 3.087495 4.117183 6.093027 6.141281 7.420342 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915407 13.234828 13.615388 12.741371 11.366309 33 H 11.059130 12.181231 12.161569 11.016007 9.766762 34 H 6.927185 8.206863 8.663722 7.961131 6.634077 35 H 8.110509 8.966445 8.855082 7.865387 6.878682 36 H 6.272571 7.336756 7.316343 6.227150 4.935521 37 H 2.908945 4.244454 5.283753 5.315034 4.317043 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084226 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614903 9.729804 9.748655 8.658078 7.388823 43 H 8.522224 9.738157 9.983014 9.069999 7.753145 31 32 33 34 35 31 C 0.000000 32 H 15.027853 0.000000 33 H 13.451886 4.168891 0.000000 34 H 10.059855 5.528490 6.130665 0.000000 35 H 9.979698 7.858476 7.020292 4.186049 0.000000 36 H 8.635536 6.863338 4.858872 3.969633 5.129956 37 H 6.626004 9.746454 9.768503 4.952076 7.498985 38 H 4.586305 11.770623 11.274559 6.811210 8.469351 39 H 2.674192 14.048513 13.162285 8.984367 9.874809 40 H 2.674183 13.215508 11.196565 8.583122 8.040787 41 H 4.599892 10.737978 8.881006 6.244769 6.213170 42 H 11.057282 5.194257 2.568147 4.799893 6.247817 43 H 11.345471 4.809556 3.514788 4.755988 7.299740 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625639 2.241441 0.000000 39 H 8.337756 4.694555 2.459379 0.000000 40 H 6.546563 6.338053 4.959173 4.301958 0.000000 41 H 4.127662 4.792365 4.296570 4.958214 2.482336 42 H 2.485840 7.482592 8.848815 10.700299 8.921366 43 H 3.241816 6.968928 8.558113 10.611101 9.504948 41 42 43 41 H 0.000000 42 H 6.566468 0.000000 43 H 7.118875 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277536 0.0637765 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3756441147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000072 0.000032 -0.000023 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2072 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2136 431. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000000028 -0.000001161 2 9 0.000000283 0.000001547 0.000000018 3 9 0.000000351 0.000001359 0.000000944 4 8 0.000000066 0.000000577 -0.000000523 5 1 0.000000141 0.000001324 -0.000000899 6 7 0.000000329 0.000002557 0.000000286 7 7 0.000000015 0.000001877 -0.000000225 8 7 0.000000454 0.000001253 -0.000000123 9 7 -0.000000098 -0.000000516 0.000000136 10 7 -0.000000516 -0.000003636 0.000000700 11 6 0.000000675 0.000003000 -0.000000633 12 6 0.000000067 0.000002039 0.000000030 13 6 0.000000330 0.000000976 -0.000000197 14 6 -0.000000106 0.000000820 -0.000000149 15 6 -0.000000130 0.000001420 -0.000000300 16 6 0.000000252 0.000000897 -0.000000150 17 6 0.000000218 0.000001403 0.000000244 18 6 0.000000215 0.000001136 0.000000800 19 6 0.000000469 0.000001320 0.000001389 20 6 -0.000000203 0.000000771 0.000000854 21 6 0.000000219 0.000000077 0.000000409 22 6 -0.000000173 -0.000000589 -0.000000321 23 6 -0.000000044 -0.000001044 -0.000000993 24 6 -0.000000139 -0.000000948 -0.000000659 25 6 -0.000000188 -0.000001605 -0.000000269 26 6 -0.000000437 -0.000002094 -0.000000250 27 6 -0.000000340 -0.000002807 -0.000000526 28 6 -0.000000367 -0.000002446 0.000000451 29 6 -0.000000310 -0.000002453 0.000000604 30 6 -0.000000161 -0.000001526 0.000000449 31 6 -0.000000367 -0.000003450 0.000000237 32 1 0.000000217 0.000002834 -0.000000645 33 1 0.000000379 0.000001729 0.000000748 34 1 0.000000061 0.000001052 -0.000000562 35 1 0.000000155 0.000001098 0.000001014 36 1 0.000000021 0.000000087 0.000000418 37 1 -0.000000199 -0.000000911 -0.000001369 38 1 -0.000000355 -0.000001958 -0.000001078 39 1 -0.000000436 -0.000002869 -0.000000691 40 1 -0.000000274 -0.000002382 0.000001100 41 1 -0.000000203 -0.000001531 0.000000743 42 1 0.000000238 0.000000862 0.000000422 43 1 -0.000000088 0.000000778 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000118 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 44 DE= 6.14D-11 DEPred=-4.48D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00018 0.00181 0.00280 0.00420 0.00860 Eigenvalues --- 0.01280 0.01511 0.01521 0.01700 0.01806 Eigenvalues --- 0.01817 0.01899 0.01949 0.02007 0.02084 Eigenvalues --- 0.02102 0.02147 0.02160 0.02172 0.02188 Eigenvalues --- 0.02206 0.02210 0.02229 0.02238 0.02387 Eigenvalues --- 0.02461 0.02504 0.02543 0.02619 0.02649 Eigenvalues --- 0.02858 0.03291 0.04432 0.05049 0.05736 Eigenvalues --- 0.05832 0.06035 0.06611 0.06770 0.07253 Eigenvalues --- 0.08197 0.08626 0.09162 0.10318 0.12692 Eigenvalues --- 0.13235 0.14284 0.15792 0.15887 0.15990 Eigenvalues --- 0.16000 0.16005 0.16017 0.16038 0.16127 Eigenvalues --- 0.16338 0.16977 0.17965 0.19703 0.20908 Eigenvalues --- 0.22006 0.22448 0.22778 0.22904 0.23864 Eigenvalues --- 0.23896 0.24166 0.24456 0.24730 0.24947 Eigenvalues --- 0.25455 0.26039 0.26704 0.27804 0.28597 Eigenvalues --- 0.29884 0.30085 0.30930 0.31917 0.32428 Eigenvalues --- 0.33297 0.34084 0.34366 0.34851 0.34956 Eigenvalues --- 0.35019 0.35260 0.35283 0.35311 0.35431 Eigenvalues --- 0.35467 0.35488 0.35584 0.35695 0.35950 Eigenvalues --- 0.36048 0.36553 0.38389 0.40131 0.42010 Eigenvalues --- 0.42499 0.43827 0.45776 0.45901 0.46568 Eigenvalues --- 0.46767 0.47852 0.48424 0.49213 0.50454 Eigenvalues --- 0.50825 0.51795 0.52110 0.52638 0.53816 Eigenvalues --- 0.55252 0.56430 0.56961 0.58885 0.62038 Eigenvalues --- 0.64727 0.67845 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.29559287D-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: 0.13781 0.86219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86573 0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 -0.00000 0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 -0.00000 0.00000 2.94949 R22 2.77755 0.00000 -0.00000 0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 0.00000 -0.00000 2.78143 R25 2.98057 0.00000 0.00000 -0.00000 0.00000 2.98058 R26 2.54472 0.00000 0.00000 -0.00000 0.00000 2.54472 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74588 -0.00000 -0.00000 0.00000 0.00000 2.74588 R29 2.54360 0.00000 0.00000 -0.00000 0.00000 2.54360 R30 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 0.00000 -0.00000 0.00000 2.51841 R32 2.79268 -0.00000 0.00000 -0.00000 -0.00000 2.79268 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 0.00000 0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78776 0.00000 0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 0.00000 0.00000 -0.00000 0.00000 2.64829 R38 2.64707 0.00000 -0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 -0.00000 -0.00000 0.00000 -0.00000 2.61847 R40 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R41 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 -0.00000 -0.00000 -0.00000 -0.00000 2.71736 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 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87030 A3 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79498 -0.00000 -0.00000 -0.00000 -0.00000 1.79498 A5 1.91217 -0.00000 0.00000 -0.00000 -0.00000 1.91217 A6 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A7 2.27355 -0.00000 -0.00000 0.00000 0.00000 2.27355 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99861 0.00000 0.00000 0.00000 0.00000 1.99861 A10 2.15959 0.00000 0.00000 0.00000 0.00000 2.15959 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92414 -0.00000 -0.00000 0.00000 0.00000 1.92414 A16 1.88816 -0.00000 -0.00000 0.00000 0.00000 1.88816 A17 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A18 1.96310 0.00000 0.00000 -0.00000 0.00000 1.96310 A19 1.87329 -0.00000 -0.00000 0.00000 -0.00000 1.87329 A20 1.91045 -0.00000 0.00000 -0.00000 0.00000 1.91045 A21 1.97948 -0.00000 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0.00000 -0.00000 -0.00000 2.11657 A59 2.08746 0.00000 -0.00000 0.00000 0.00000 2.08746 A60 2.07916 -0.00000 0.00000 0.00000 0.00000 2.07916 A61 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A63 2.07536 0.00000 -0.00000 0.00000 0.00000 2.07536 A64 2.08712 0.00000 -0.00000 -0.00000 -0.00000 2.08712 A65 2.10229 0.00000 0.00000 -0.00000 0.00000 2.10229 A66 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09378 A67 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A68 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08733 0.00000 0.00000 -0.00000 0.00000 2.08733 A71 2.09332 -0.00000 -0.00000 0.00000 -0.00000 2.09332 A72 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A73 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A74 2.07831 -0.00000 -0.00000 0.00000 -0.00000 2.07831 A75 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A76 3.14167 0.00000 0.00000 0.00000 0.00000 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0.01216 D91 0.00500 0.00000 0.00000 0.00001 0.00001 0.00501 D92 -3.13075 -0.00000 -0.00000 0.00001 0.00001 -3.13073 D93 3.13643 -0.00000 -0.00000 -0.00000 -0.00001 3.13642 D94 -0.00404 -0.00000 -0.00000 -0.00000 -0.00001 -0.00404 D95 -0.00389 -0.00000 -0.00000 -0.00000 -0.00001 -0.00390 D96 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D99 3.13328 0.00000 0.00000 -0.00001 -0.00001 3.13327 D100 -0.00551 0.00000 0.00000 -0.00001 -0.00001 -0.00552 D101 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D103 3.13775 0.00000 0.00000 -0.00000 -0.00000 3.13774 D104 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D107 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D108 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.754043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645000 5.301685 7.296067 2 9 0 -1.111910 7.922488 3.842267 3 9 0 3.888859 9.620149 3.882912 4 8 0 3.114621 5.624700 4.903583 5 1 0 3.256945 5.387658 3.965541 6 7 0 5.257088 7.456325 0.950463 7 7 0 4.350016 6.052582 2.458239 8 7 0 4.951468 7.088097 3.082334 9 7 0 2.053974 7.542739 8.479274 10 7 0 -0.390053 9.412713 15.447155 11 6 0 4.556542 6.319361 1.181211 12 6 0 5.483787 7.914206 2.169986 13 6 0 4.939301 7.173504 4.534707 14 6 0 3.539382 6.927142 5.063147 15 6 0 2.419403 8.005684 4.927118 16 6 0 1.063394 7.509890 4.594730 17 6 0 0.117145 8.360964 4.154694 18 6 0 0.345951 9.792258 4.256742 19 6 0 1.633672 10.180356 4.202826 20 6 0 2.659079 9.344735 4.365069 21 6 0 3.074972 7.578029 6.296449 22 6 0 2.295430 6.918114 7.364524 23 6 0 1.007526 5.523184 8.871673 24 6 0 1.323147 6.765219 9.350985 25 6 0 0.953152 7.318321 10.667593 26 6 0 0.298488 6.535064 11.627741 27 6 0 -0.050220 7.068858 12.857965 28 6 0 0.258170 8.404313 13.144524 29 6 0 0.915312 9.196437 12.196926 30 6 0 1.258344 8.651928 10.968428 31 6 0 -0.100926 8.962844 14.419998 32 1 0 4.188812 5.671900 0.398442 33 1 0 6.011311 8.818193 2.437801 34 1 0 0.834101 6.459090 4.721675 35 1 0 -0.485233 10.428336 4.555983 36 1 0 3.702275 8.371901 6.689600 37 1 0 0.442847 4.734809 9.347345 38 1 0 0.061362 5.497353 11.420291 39 1 0 -0.556353 6.459258 13.597841 40 1 0 1.151901 10.229508 12.425696 41 1 0 1.766762 9.255964 10.226571 42 1 0 5.325768 8.148514 4.820433 43 1 0 5.584389 6.391628 4.944450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137888 0.000000 3 F 5.944212 5.281231 0.000000 4 O 2.826324 4.926437 4.195811 0.000000 5 H 3.701102 5.052470 4.280201 0.977940 0.000000 6 N 7.612906 7.010276 3.892743 4.855118 4.167812 7 N 5.593348 5.936726 3.869095 2.772903 1.977091 8 N 5.646198 6.167517 2.860306 2.971950 2.557920 9 N 2.567014 5.627510 5.367400 4.193974 5.144443 10 N 9.353194 11.722426 12.332228 11.738769 12.701540 11 C 6.848664 6.463945 4.317429 4.051881 3.210844 12 C 6.916520 6.804396 2.896231 4.281043 3.816580 13 C 4.688415 6.136580 2.741229 2.421636 2.518634 14 C 3.349138 4.910782 2.960975 1.379217 1.911680 15 C 3.677394 3.695131 2.419952 2.480517 2.912072 16 C 3.537182 2.338458 3.597656 2.803010 3.116314 17 C 4.643464 1.341807 3.985629 4.127086 4.328357 18 C 5.575865 2.406904 3.566731 5.045045 5.287645 19 C 5.776651 3.572980 2.345644 4.841309 5.065695 20 C 5.095621 4.064046 1.349328 3.786314 4.021880 21 C 2.868065 4.865351 3.264633 2.399404 3.203743 22 C 1.743728 5.002502 4.686324 2.898314 3.849661 23 C 1.714051 5.961845 7.069296 4.493985 5.398924 24 C 2.543267 6.133086 6.680818 4.928443 5.885597 25 C 3.989068 7.156436 7.742654 6.384678 7.345231 26 C 4.700821 8.032918 9.076943 7.346678 8.293269 27 C 6.077119 9.118041 10.128030 8.681820 9.635298 28 C 6.764175 9.414949 10.021857 9.154162 10.116649 29 C 6.302377 8.690966 8.839929 8.413508 9.367269 30 C 4.985967 7.545354 7.619817 7.027961 7.980620 31 C 8.197728 10.676742 11.286302 10.585136 11.547853 32 H 7.361065 6.709898 5.274483 4.631674 3.697752 33 H 7.418440 7.315401 2.690034 4.966819 4.657155 34 H 2.936773 2.588793 4.475195 2.435173 2.754973 35 H 6.191001 2.679811 4.498764 6.012877 6.305628 36 H 3.745185 5.611208 3.077407 3.329010 4.065036 37 H 2.444230 6.548622 8.099480 5.260922 6.108123 38 H 4.422152 8.042655 9.405279 7.197646 8.111540 39 H 6.774827 9.880330 11.141409 9.474316 10.414930 40 H 7.130195 9.171829 8.991186 9.035415 9.972409 41 H 4.923313 7.129113 6.699100 6.583085 7.508990 42 H 5.270793 6.515489 2.260390 3.356445 3.554321 43 H 4.715598 6.956922 3.798030 2.586427 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184919 1.350382 0.000000 9 N 8.182323 6.614019 6.142405 0.000000 10 N 15.680298 14.229219 13.668376 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811609 15.412813 12 C 1.322227 2.198675 1.340969 7.190878 14.595572 13 C 3.609402 2.432169 1.454933 4.901129 12.348992 14 C 4.488287 2.864879 2.437932 3.775622 11.377441 15 C 4.916100 3.692863 3.264437 3.600787 10.979251 16 C 5.556133 4.182131 4.193134 4.008991 11.113432 17 C 6.124091 5.111143 5.112811 4.808617 11.352670 18 C 6.364538 5.766484 5.468319 5.080104 11.221011 19 C 5.579189 5.240289 4.671760 5.041993 11.450750 20 C 4.687780 4.163357 3.463073 4.532111 11.494106 21 C 5.775466 4.322567 3.753906 2.410064 9.955295 22 C 7.085286 5.389073 5.041883 1.300433 8.874896 23 C 9.194639 7.251527 7.177750 2.308167 7.766507 24 C 9.301736 7.561728 7.250169 1.377869 6.863496 25 C 10.628525 8.974089 8.577628 2.459860 5.388403 26 C 11.808502 10.036306 9.745771 3.742991 4.831447 27 C 13.042479 11.337954 10.980902 4.881099 3.508996 28 C 13.212986 11.682061 11.180660 5.072650 2.595991 29 C 12.180392 10.794584 10.188790 4.225186 3.509237 30 C 10.852606 9.420104 8.847329 2.838876 4.832701 31 C 14.574165 13.090615 12.553247 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564895 16.168595 33 H 2.153070 3.226287 2.128831 7.333942 14.511175 34 H 5.897401 4.201196 4.476137 4.096576 11.191888 35 H 7.403167 6.850357 6.548783 5.492400 10.938837 36 H 6.016097 4.868596 4.027531 2.570475 9.722408 37 H 10.054412 8.028840 8.069448 3.351678 7.732024 38 H 11.851179 9.950840 9.796180 4.099230 5.634665 39 H 13.955157 12.179022 11.887280 5.847004 3.488627 40 H 12.498964 11.270531 10.564261 4.858674 3.489124 41 H 10.073096 8.791010 8.116781 2.463875 5.650745 42 H 3.931986 3.305297 2.070163 4.945576 12.132437 43 H 4.146401 2.796405 2.086417 5.126780 12.455028 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537126 0.000000 14 C 4.058748 3.622897 1.516482 0.000000 15 C 4.630645 4.123178 2.682610 1.560804 0.000000 16 C 5.027082 5.057937 3.890940 2.586411 1.481571 17 C 5.719964 5.739295 4.980730 3.820058 2.454233 18 C 6.264901 5.854826 5.294715 4.365453 2.817882 19 C 5.707942 4.908284 4.480903 3.867206 2.423050 20 C 4.784371 3.852762 3.153163 2.665896 1.471870 21 C 5.472198 4.789895 2.596748 1.469818 1.577252 22 C 6.610937 6.175844 3.881127 2.616073 2.671914 23 C 8.507210 8.406338 6.082080 4.783960 4.869879 24 C 8.797661 8.378415 6.036539 4.829438 4.723465 25 C 10.196754 9.648371 7.315918 6.184774 5.964513 26 C 11.283064 10.873752 8.500346 7.331509 7.180484 27 C 12.574998 12.065352 9.704787 8.582803 8.359127 28 C 12.881921 12.165023 9.877087 8.846302 8.506209 29 C 11.953330 11.092998 8.887876 7.932606 7.518662 30 C 10.588135 9.788319 7.558304 6.561278 6.185719 31 C 14.280949 13.503757 11.239422 10.244344 9.868281 32 H 1.080351 3.137397 4.463937 4.874101 5.393169 33 H 3.152702 1.080370 2.872494 4.071725 4.445073 34 H 5.139161 5.499823 4.171093 2.766626 2.224262 35 H 7.327500 6.902393 6.326133 5.358460 3.800513 36 H 5.940121 4.879568 2.758615 2.181562 2.210479 37 H 9.280034 9.329207 7.023305 5.722692 5.843269 38 H 11.212543 10.991452 8.603200 7.386082 7.349379 39 H 13.428848 13.007537 10.623218 9.478131 9.296665 40 H 12.382216 11.371256 9.270991 8.415036 7.923423 41 H 9.910855 8.973581 6.840977 5.935196 5.483917 42 H 4.145051 2.665472 1.087033 2.177575 2.911828 43 H 3.901751 3.166389 1.093324 2.117291 3.552832 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453055 0.000000 19 C 2.758657 2.369041 1.346013 0.000000 20 C 2.442460 2.733769 2.358511 1.332683 0.000000 21 C 2.635704 3.734815 4.063345 3.637679 2.650367 22 C 3.088668 4.138811 4.660417 4.590913 3.875237 23 C 4.716182 5.576349 6.321413 6.624156 6.135256 24 C 4.821200 5.567970 6.005763 6.185720 5.770440 25 C 6.076884 6.648599 6.898410 7.102645 6.836546 26 C 7.141331 7.695013 8.058734 8.378558 8.137140 27 C 8.349592 8.800254 9.030774 9.350312 9.200500 28 C 8.634082 8.991041 8.995930 9.219561 9.150279 29 C 7.788437 8.124812 7.982837 8.086394 8.025005 30 C 6.478139 6.914765 6.868737 6.946247 6.785750 31 C 10.000130 10.285246 10.206830 10.434643 10.433842 32 H 5.545744 6.157838 6.828720 6.428705 5.618178 33 H 5.553906 6.156133 6.029399 4.912690 3.902444 34 H 1.082992 2.110123 3.400656 3.841398 3.432879 35 H 3.304099 2.190415 1.088580 2.162400 3.331267 36 H 3.477820 4.390789 4.381908 3.705897 2.727289 37 H 5.538366 6.341822 7.176448 7.585388 7.140460 38 H 7.186283 7.809756 8.357250 8.746112 8.445510 39 H 9.207791 9.656248 9.958874 10.339685 10.193580 40 H 8.290247 8.542345 8.220252 8.237118 8.247916 41 H 5.938109 6.355309 6.159965 6.095714 5.929698 42 H 4.315856 5.255293 5.274299 4.259272 2.957961 43 H 4.670354 5.864535 6.283189 5.523824 4.196899 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020355 2.507293 1.401413 27 C 7.285573 5.975173 4.404367 3.778524 2.422130 28 C 7.450722 6.306158 5.207658 4.267523 2.792413 29 C 6.488375 5.517933 4.955663 3.765173 2.422315 30 C 5.126479 4.131560 3.774696 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297655 7.325589 9.051981 9.463372 10.892000 33 H 5.004923 6.456832 8.791454 8.601494 9.775688 34 H 2.958621 3.054642 4.257755 4.665125 6.008859 35 H 4.881448 5.285986 6.701793 6.299262 7.006634 36 H 1.085500 2.132659 4.487573 3.914671 4.948953 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298001 4.843436 2.718703 2.735254 2.162814 39 H 8.230948 6.870040 5.065433 4.654237 3.406310 40 H 6.949548 6.155360 5.899272 4.635135 3.406676 41 H 4.469088 3.733142 4.042999 2.677174 2.147307 42 H 2.751392 4.143577 6.477046 6.201644 7.348352 43 H 3.087494 4.117183 6.093025 6.141279 7.420343 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721605 2.455545 1.437964 2.455475 3.722582 32 H 11.915403 13.234825 13.615383 12.741365 11.366302 33 H 11.059115 12.181221 12.161573 11.016024 9.766778 34 H 6.927222 8.206890 8.663716 7.961095 6.634037 35 H 8.110582 8.966505 8.855075 7.865310 6.878600 36 H 6.272557 7.336748 7.316349 6.227171 4.935543 37 H 2.908945 4.244449 5.283743 5.315021 4.317032 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614883 9.729790 9.748666 8.658112 7.388857 43 H 8.522189 9.738130 9.983022 9.070040 7.753189 31 32 33 34 35 31 C 0.000000 32 H 15.027848 0.000000 33 H 13.451893 4.168890 0.000000 34 H 10.059847 5.528481 6.130657 0.000000 35 H 9.979686 7.858469 7.020281 4.186049 0.000000 36 H 8.635543 6.863337 4.858870 3.969634 5.129958 37 H 6.625992 9.746449 9.768501 4.952075 7.498981 38 H 4.586306 11.770620 11.274529 6.811279 8.469479 39 H 2.674192 14.048511 13.162267 8.984413 9.874909 40 H 2.674183 13.215501 11.196595 8.583064 8.040654 41 H 4.599892 10.737969 8.881035 6.244697 6.213011 42 H 11.057296 5.194256 2.568146 4.799894 6.247821 43 H 11.345482 4.809557 3.514794 4.755988 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625611 2.241453 0.000000 39 H 8.337740 4.694554 2.459381 0.000000 40 H 6.546596 6.338038 4.959174 4.301958 0.000000 41 H 4.127704 4.792351 4.296570 4.958215 2.482336 42 H 2.485843 7.482595 8.848771 10.700272 8.921420 43 H 3.241818 6.968930 8.558042 10.611053 9.505016 41 42 43 41 H 0.000000 42 H 6.566529 0.000000 43 H 7.118954 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277543 0.0637766 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3760745247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000077 0.000060 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2102 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000091 -0.000000140 -0.000000964 2 9 0.000000250 0.000001462 -0.000000023 3 9 0.000000333 0.000001343 0.000001033 4 8 0.000000084 0.000000739 -0.000000915 5 1 0.000000091 0.000001267 -0.000000879 6 7 0.000000326 0.000002529 0.000000199 7 7 0.000000175 0.000001969 -0.000000489 8 7 0.000000158 0.000001629 -0.000000144 9 7 -0.000000042 -0.000000705 0.000000016 10 7 -0.000000469 -0.000003733 0.000000583 11 6 0.000000276 0.000002435 -0.000000532 12 6 0.000000441 0.000002011 0.000000522 13 6 0.000000237 0.000000976 -0.000000055 14 6 0.000000115 0.000000908 -0.000000248 15 6 0.000000000 0.000000921 0.000000118 16 6 0.000000177 0.000001027 -0.000000124 17 6 0.000000168 0.000001476 0.000000142 18 6 0.000000355 0.000001057 0.000000987 19 6 0.000000308 0.000001135 0.000001153 20 6 -0.000000055 0.000001197 0.000000623 21 6 0.000000098 0.000000218 0.000000271 22 6 -0.000000096 -0.000000228 -0.000000286 23 6 -0.000000121 -0.000000905 -0.000000949 24 6 -0.000000264 -0.000001044 -0.000000511 25 6 -0.000000218 -0.000001616 -0.000000219 26 6 -0.000000329 -0.000002055 -0.000000558 27 6 -0.000000389 -0.000002692 -0.000000435 28 6 -0.000000343 -0.000002724 0.000000183 29 6 -0.000000248 -0.000002283 0.000000593 30 6 -0.000000178 -0.000001833 0.000000392 31 6 -0.000000447 -0.000003188 0.000000693 32 1 0.000000276 0.000002856 -0.000000750 33 1 0.000000301 0.000001865 0.000000768 34 1 0.000000074 0.000000972 -0.000000561 35 1 0.000000220 0.000001157 0.000001076 36 1 0.000000059 0.000000101 0.000000429 37 1 -0.000000238 -0.000001019 -0.000001378 38 1 -0.000000352 -0.000001933 -0.000001043 39 1 -0.000000457 -0.000002895 -0.000000659 40 1 -0.000000259 -0.000002396 0.000001112 41 1 -0.000000158 -0.000001447 0.000000717 42 1 0.000000194 0.000000836 0.000000432 43 1 0.000000039 0.000000753 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001089 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 0.000000060 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 31 45 DE= -1.09D-11 DEPred=-3.75D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00019 0.00190 0.00285 0.00415 0.00834 Eigenvalues --- 0.01248 0.01507 0.01527 0.01707 0.01784 Eigenvalues --- 0.01808 0.01903 0.01951 0.02002 0.02081 Eigenvalues --- 0.02100 0.02146 0.02162 0.02172 0.02188 Eigenvalues --- 0.02205 0.02217 0.02232 0.02242 0.02378 Eigenvalues --- 0.02463 0.02505 0.02541 0.02618 0.02656 Eigenvalues --- 0.02839 0.03308 0.04427 0.05057 0.05736 Eigenvalues --- 0.05831 0.06063 0.06622 0.06747 0.07263 Eigenvalues --- 0.08084 0.08650 0.09164 0.10222 0.12701 Eigenvalues --- 0.13184 0.14229 0.15818 0.15906 0.15994 Eigenvalues --- 0.16002 0.16007 0.16019 0.16046 0.16130 Eigenvalues --- 0.16358 0.17029 0.17970 0.19615 0.20889 Eigenvalues --- 0.22016 0.22396 0.22802 0.22915 0.23875 Eigenvalues --- 0.23948 0.24170 0.24460 0.24739 0.24953 Eigenvalues --- 0.25422 0.26048 0.26709 0.27821 0.28633 Eigenvalues --- 0.29860 0.30091 0.30992 0.31965 0.32397 Eigenvalues --- 0.33300 0.34020 0.34369 0.34853 0.34954 Eigenvalues --- 0.35026 0.35265 0.35286 0.35310 0.35432 Eigenvalues --- 0.35467 0.35490 0.35584 0.35696 0.35952 Eigenvalues --- 0.36054 0.36542 0.38488 0.40157 0.42017 Eigenvalues --- 0.42502 0.44194 0.45779 0.45942 0.46558 Eigenvalues --- 0.46811 0.47852 0.48548 0.49250 0.50503 Eigenvalues --- 0.50806 0.51798 0.52127 0.52573 0.53914 Eigenvalues --- 0.55278 0.56575 0.57059 0.58847 0.62124 Eigenvalues --- 0.64773 0.67858 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.21003805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85115 0.14885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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0.00000 2.51841 R32 2.79268 0.00000 0.00000 0.00000 0.00000 2.79268 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58555 -0.00000 0.00000 0.00000 0.00000 2.58555 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78776 -0.00000 0.00000 -0.00000 0.00000 2.78776 R37 2.64829 0.00000 -0.00000 0.00000 0.00000 2.64829 R38 2.64707 -0.00000 0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R44 2.71736 0.00000 0.00000 0.00000 0.00000 2.71736 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 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 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0.00000 -0.00000 0.00501 D92 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D93 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00390 -0.00000 0.00000 -0.00000 0.00000 -0.00390 D96 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D97 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D98 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D99 3.13327 0.00000 0.00000 0.00000 0.00000 3.13327 D100 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00551 D101 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D103 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D104 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 0.00000 -0.00000 0.00000 -0.00000 0.00215 D106 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.463116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645076 5.301647 7.296097 2 9 0 -1.111898 7.922489 3.842325 3 9 0 3.888880 9.620142 3.882942 4 8 0 3.114634 5.624686 4.903580 5 1 0 3.256926 5.387659 3.965530 6 7 0 5.257044 7.456361 0.950442 7 7 0 4.349946 6.052622 2.458207 8 7 0 4.951450 7.088102 3.082311 9 7 0 2.053998 7.542724 8.479279 10 7 0 -0.390145 9.412761 15.447101 11 6 0 4.556459 6.319419 1.181181 12 6 0 5.483784 7.914209 2.169971 13 6 0 4.939314 7.173483 4.534686 14 6 0 3.539402 6.927125 5.063148 15 6 0 2.419425 8.005673 4.927140 16 6 0 1.063412 7.509884 4.594767 17 6 0 0.117161 8.360961 4.154739 18 6 0 0.345973 9.792253 4.256786 19 6 0 1.633694 10.180351 4.202860 20 6 0 2.659099 9.344725 4.365095 21 6 0 3.075011 7.578005 6.296460 22 6 0 2.295474 6.918089 7.364538 23 6 0 1.007588 5.523153 8.871697 24 6 0 1.323178 6.765202 9.350993 25 6 0 0.953158 7.318316 10.667589 26 6 0 0.298481 6.535068 11.627735 27 6 0 -0.050251 7.068875 12.857946 28 6 0 0.258127 8.404335 13.144495 29 6 0 0.915282 9.196451 12.196899 30 6 0 1.258339 8.651928 10.968414 31 6 0 -0.100996 8.962880 14.419955 32 1 0 4.188688 5.671989 0.398405 33 1 0 6.011347 8.818171 2.437793 34 1 0 0.834115 6.459085 4.721718 35 1 0 -0.485208 10.428333 4.556031 36 1 0 3.702321 8.371875 6.689607 37 1 0 0.442923 4.734773 9.347375 38 1 0 0.061361 5.497354 11.420293 39 1 0 -0.556395 6.459281 13.597821 40 1 0 1.151861 10.229526 12.425661 41 1 0 1.766767 9.255959 10.226559 42 1 0 5.325797 8.148484 4.820422 43 1 0 5.584401 6.391593 4.944405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137924 0.000000 3 F 5.944214 5.281236 0.000000 4 O 2.826322 4.926432 4.195811 0.000000 5 H 3.701099 5.052442 4.280198 0.977940 0.000000 6 N 7.612913 7.010256 3.892733 4.855126 4.167824 7 N 5.593341 5.936660 3.869062 2.772900 1.977092 8 N 5.646196 6.167497 2.860295 2.971953 2.557928 9 N 2.567014 5.627473 5.367380 4.193977 5.144441 10 N 9.353194 11.722314 12.332187 11.738775 12.701537 11 C 6.848665 6.463884 4.317400 4.051885 3.210851 12 C 6.916526 6.804400 2.896238 4.281052 3.816593 13 C 4.688407 6.136574 2.741226 2.421635 2.518638 14 C 3.349136 4.910779 2.960972 1.379217 1.911679 15 C 3.677408 3.695130 2.419950 2.480518 2.912061 16 C 3.537207 2.338458 3.597660 2.803007 3.116293 17 C 4.643497 1.341807 3.985633 4.127083 4.328332 18 C 5.575897 2.406903 3.566732 5.045042 5.287621 19 C 5.776678 3.572982 2.345644 4.841309 5.065680 20 C 5.095635 4.064045 1.349328 3.786314 4.021868 21 C 2.868065 4.865353 3.264624 2.399405 3.203739 22 C 1.743728 5.002499 4.686315 2.898315 3.849658 23 C 1.714051 5.961847 7.069289 4.493986 5.398922 24 C 2.543267 6.133053 6.680801 4.928446 5.885594 25 C 3.989068 7.156376 7.742629 6.384682 7.345229 26 C 4.700822 8.032852 9.076920 7.346685 8.293270 27 C 6.077120 9.117959 10.128002 8.681827 9.635298 28 C 6.764175 9.414856 10.021823 9.154167 10.116647 29 C 6.302376 8.690876 8.839891 8.413510 9.367263 30 C 4.985967 7.545280 7.619784 7.027962 7.980614 31 C 8.197728 10.676638 11.286264 10.585141 11.547851 32 H 7.361064 6.709810 5.274447 4.631676 3.697756 33 H 7.418449 7.315434 2.690070 4.966830 4.657169 34 H 2.936793 2.588793 4.475200 2.435172 2.754958 35 H 6.191041 2.679808 4.498764 6.012876 6.305606 36 H 3.745182 5.611209 3.077392 3.329011 4.065036 37 H 2.444230 6.548632 8.099474 5.260922 6.108120 38 H 4.422154 8.042600 9.405261 7.197655 8.111545 39 H 6.774829 9.880245 11.141381 9.474324 10.414932 40 H 7.130195 9.171732 8.991144 9.035415 9.972401 41 H 4.923311 7.129045 6.699065 6.583084 7.508981 42 H 5.270783 6.515495 2.260393 3.356444 3.554325 43 H 4.715582 6.956913 3.798029 2.586419 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614007 6.142407 0.000000 10 N 15.680286 14.229208 13.668383 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811595 15.412791 12 C 1.322227 2.198675 1.340968 7.190883 14.595578 13 C 3.609401 2.432170 1.454933 4.901142 12.349020 14 C 4.488288 2.864865 2.437931 3.775624 11.377443 15 C 4.916091 3.692824 3.264427 3.600770 10.979215 16 C 5.556124 4.182082 4.193121 4.008962 11.113367 17 C 6.124069 5.111078 5.112790 4.808586 11.352580 18 C 6.364505 5.766414 5.468295 5.080076 11.220919 19 C 5.579158 5.240227 4.671738 5.041973 11.450680 20 C 4.687760 4.163307 3.463056 4.532093 11.494058 21 C 5.775463 4.322550 3.753902 2.410065 9.955293 22 C 7.085285 5.389061 5.041883 1.300433 8.874895 23 C 9.194643 7.251521 7.177751 2.308167 7.766508 24 C 9.301734 7.561719 7.250172 1.377869 6.863496 25 C 10.628520 8.974080 8.577633 2.459860 5.388404 26 C 11.808502 10.036302 9.745780 3.742992 4.831447 27 C 13.042476 11.337948 10.980912 4.881099 3.508996 28 C 13.212977 11.682050 11.180666 5.072649 2.595991 29 C 12.180377 10.794567 10.188792 4.225184 3.509237 30 C 10.852594 9.420088 8.847330 2.838874 4.832701 31 C 14.574154 13.090604 12.553254 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564874 16.168560 33 H 2.153070 3.226287 2.128831 7.333957 14.511193 34 H 5.897405 4.201162 4.476133 4.096541 11.191821 35 H 7.403131 6.850287 6.548759 5.492375 10.938730 36 H 6.016090 4.868582 4.027527 2.570484 9.722419 37 H 10.054416 8.028835 8.069449 3.351678 7.732026 38 H 11.851186 9.950843 9.796193 4.099232 5.634665 39 H 13.955157 12.179021 11.887292 5.847005 3.488627 40 H 12.498944 11.270510 10.564260 4.858671 3.489125 41 H 10.073079 8.790988 8.116778 2.463872 5.650745 42 H 3.931985 3.305296 2.070163 4.945589 12.132465 43 H 4.146399 2.796418 2.086419 5.126810 12.455091 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622903 1.516482 0.000000 15 C 4.630613 4.123184 2.682611 1.560805 0.000000 16 C 5.027042 5.057945 3.890937 2.586410 1.481570 17 C 5.719905 5.739297 4.980725 3.820056 2.454231 18 C 6.264832 5.854823 5.294712 4.365452 2.817880 19 C 5.707880 4.908282 4.480903 3.867208 2.423052 20 C 4.784324 3.852764 3.153162 2.665896 1.471870 21 C 5.472185 4.789899 2.596750 1.469817 1.577254 22 C 6.610928 6.175849 3.881131 2.616073 2.671912 23 C 8.507207 8.406344 6.082082 4.783960 4.869879 24 C 8.797651 8.378421 6.036551 4.829440 4.723452 25 C 10.196741 9.648377 7.315935 6.184776 5.964491 26 C 11.283057 10.873762 8.500367 7.331513 7.180463 27 C 12.574987 12.065362 9.704811 8.582807 8.359101 28 C 12.881903 12.165028 9.877111 8.846304 8.506178 29 C 11.953306 11.092999 8.887898 7.932606 7.518629 30 C 10.588113 9.788321 7.558322 6.561278 6.185690 31 C 14.280929 13.503762 11.239449 10.244347 9.868247 32 H 1.080351 3.137398 4.463938 4.874091 5.393126 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139140 5.499838 4.171092 2.766625 2.224261 35 H 7.327428 6.902389 6.326132 5.358462 3.800513 36 H 5.940108 4.879568 2.758619 2.181562 2.210479 37 H 9.280033 9.329214 7.023305 5.722691 5.843272 38 H 11.212543 10.991466 8.603221 7.386089 7.349364 39 H 13.428841 13.007549 10.623243 9.478136 9.296640 40 H 12.382187 11.371254 9.271012 8.415034 7.923386 41 H 9.910828 8.973579 6.840992 5.935193 5.483887 42 H 4.145049 2.665471 1.087033 2.177577 2.911835 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758661 2.369043 1.346014 0.000000 20 C 2.442460 2.733768 2.358509 1.332684 0.000000 21 C 2.635703 3.734818 4.063350 3.637686 2.650368 22 C 3.088662 4.138809 4.660418 4.590917 3.875235 23 C 4.716180 5.576353 6.321421 6.624164 6.135256 24 C 4.821174 5.567943 6.005740 6.185705 5.770425 25 C 6.076844 6.648550 6.898365 7.102612 6.836520 26 C 7.141290 7.694962 8.058684 8.378523 8.137114 27 C 8.349543 8.800189 9.030710 9.350266 9.200467 28 C 8.634025 8.990966 8.995855 9.219505 9.150239 29 C 7.788380 8.124738 7.982761 8.086336 8.024963 30 C 6.478090 6.914703 6.868676 6.946200 6.785715 31 C 10.000069 10.285162 10.206745 10.434578 10.433798 32 H 5.545688 6.157755 6.828627 6.428623 5.618119 33 H 5.553937 6.156165 6.029431 4.912722 3.902476 34 H 1.082992 2.110124 3.400655 3.841401 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381913 3.705903 2.727289 37 H 5.538369 6.341832 7.176462 7.585401 7.140463 38 H 7.186250 7.809714 8.357212 8.746087 8.445491 39 H 9.207742 9.656182 9.958810 10.339639 10.193547 40 H 8.290186 8.542265 8.220168 8.237053 8.247870 41 H 5.938061 6.355251 6.159906 6.095667 5.929662 42 H 4.315862 5.255299 5.274307 4.259283 2.957971 43 H 4.670349 5.864529 6.283187 5.523827 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100765 4.723297 3.020356 2.507293 1.401414 27 C 7.285573 5.975173 4.404368 3.778524 2.422130 28 C 7.450721 6.306157 5.207659 4.267523 2.792413 29 C 6.488372 5.517931 4.955664 3.765173 2.422315 30 C 5.126477 4.131558 3.774697 2.485959 1.400768 31 C 8.831539 7.726781 6.621469 5.705474 4.230376 32 H 6.297636 7.325574 9.051974 9.463355 10.891978 33 H 5.004936 6.456844 8.791466 8.601508 9.775704 34 H 2.958617 3.054629 4.257745 4.665092 6.008813 35 H 4.881457 5.285993 6.701806 6.299242 7.006586 36 H 1.085500 2.132661 4.487574 3.914677 4.948962 37 H 4.931526 3.482881 1.080120 2.213031 2.945845 38 H 6.298004 4.843438 2.718704 2.735255 2.162814 39 H 8.230949 6.870041 5.065434 4.654237 3.406310 40 H 6.949545 6.155357 5.899273 4.635135 3.406676 41 H 4.469083 3.733139 4.042999 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201653 7.348368 43 H 3.087501 4.117194 6.093031 6.141305 7.420382 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915388 13.234805 13.615353 12.741329 11.366269 33 H 11.059133 12.181239 12.161590 11.016039 9.766792 34 H 6.927175 8.206836 8.663656 7.961035 6.633984 35 H 8.110528 8.966434 8.854989 7.865225 6.878534 36 H 6.272567 7.336758 7.316359 6.227180 4.935552 37 H 2.908946 4.244451 5.283745 5.315024 4.317034 38 H 1.084485 2.132834 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614902 9.729812 9.748689 8.658134 7.388875 43 H 8.522232 9.738180 9.983076 9.070092 7.753233 31 32 33 34 35 31 C 0.000000 32 H 15.027815 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059783 5.528446 6.130688 0.000000 35 H 9.979587 7.858370 7.020312 4.186048 0.000000 36 H 8.635554 6.863319 4.858879 3.969630 5.129968 37 H 6.625995 9.746445 9.768511 4.952069 7.499002 38 H 4.586306 11.770613 11.274549 6.811239 8.469438 39 H 2.674192 14.048495 13.162287 8.984359 9.874836 40 H 2.674183 13.215458 11.196608 8.583002 8.040559 41 H 4.599892 10.737930 8.881046 6.244647 6.212949 42 H 11.057322 5.194254 2.568147 4.799898 6.247832 43 H 11.345542 4.809569 3.514778 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625620 2.241452 0.000000 39 H 8.337751 4.694556 2.459380 0.000000 40 H 6.546604 6.338040 4.959174 4.301958 0.000000 41 H 4.127712 4.792353 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848789 10.700295 8.921442 43 H 3.241832 6.968931 8.558081 10.611105 9.505069 41 42 43 41 H 0.000000 42 H 6.566545 0.000000 43 H 7.118994 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277568 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3782204279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000073 -0.000038 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000148 -0.000000216 -0.000001089 2 9 0.000000235 0.000001477 -0.000000043 3 9 0.000000306 0.000001252 0.000000959 4 8 0.000000017 0.000000901 -0.000000791 5 1 0.000000116 0.000001300 -0.000000927 6 7 0.000000376 0.000002579 0.000000060 7 7 0.000000244 0.000001922 -0.000000560 8 7 0.000000309 0.000001600 0.000000001 9 7 -0.000000179 -0.000000669 0.000000044 10 7 -0.000000443 -0.000003719 0.000000672 11 6 0.000000276 0.000002490 -0.000000405 12 6 0.000000213 0.000001982 0.000000318 13 6 0.000000093 0.000000993 -0.000000053 14 6 0.000000171 0.000000731 -0.000000244 15 6 0.000000257 0.000000704 0.000000349 16 6 0.000000014 0.000001048 -0.000000111 17 6 0.000000136 0.000001241 0.000000220 18 6 0.000000306 0.000001465 0.000000783 19 6 0.000000038 0.000001040 0.000001139 20 6 0.000000294 0.000001333 0.000000929 21 6 -0.000000021 0.000000316 -0.000000089 22 6 -0.000000033 -0.000000247 -0.000000270 23 6 -0.000000208 -0.000000751 -0.000001048 24 6 -0.000000075 -0.000001079 -0.000000393 25 6 -0.000000241 -0.000001654 -0.000000183 26 6 -0.000000292 -0.000002008 -0.000000612 27 6 -0.000000377 -0.000002590 -0.000000362 28 6 -0.000000346 -0.000002715 0.000000228 29 6 -0.000000262 -0.000002303 0.000000635 30 6 -0.000000244 -0.000001784 0.000000401 31 6 -0.000000454 -0.000003270 0.000000499 32 1 0.000000375 0.000002815 -0.000000725 33 1 0.000000326 0.000001858 0.000000784 34 1 0.000000113 0.000000997 -0.000000598 35 1 0.000000251 0.000001088 0.000001124 36 1 0.000000044 0.000000059 0.000000460 37 1 -0.000000221 -0.000001017 -0.000001378 38 1 -0.000000339 -0.000001945 -0.000001063 39 1 -0.000000438 -0.000002889 -0.000000659 40 1 -0.000000254 -0.000002427 0.000001124 41 1 -0.000000151 -0.000001481 0.000000728 42 1 0.000000114 0.000000821 0.000000462 43 1 0.000000105 0.000000753 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000032 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 46 DE= -4.14D-11 DEPred=-2.46D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00021 0.00190 0.00296 0.00382 0.00833 Eigenvalues --- 0.01216 0.01512 0.01526 0.01702 0.01789 Eigenvalues --- 0.01809 0.01899 0.01959 0.01999 0.02081 Eigenvalues --- 0.02100 0.02146 0.02163 0.02173 0.02188 Eigenvalues --- 0.02205 0.02213 0.02233 0.02237 0.02375 Eigenvalues --- 0.02466 0.02503 0.02534 0.02619 0.02644 Eigenvalues --- 0.02861 0.03313 0.04392 0.05074 0.05742 Eigenvalues --- 0.05821 0.06032 0.06630 0.06751 0.07274 Eigenvalues --- 0.08117 0.08614 0.09166 0.10311 0.12789 Eigenvalues --- 0.13201 0.14256 0.15803 0.15891 0.15995 Eigenvalues --- 0.16002 0.16008 0.16017 0.16050 0.16136 Eigenvalues --- 0.16375 0.17007 0.17969 0.19593 0.20878 Eigenvalues --- 0.22010 0.22370 0.22787 0.22894 0.23873 Eigenvalues --- 0.23959 0.24174 0.24460 0.24737 0.24958 Eigenvalues --- 0.25427 0.26047 0.26755 0.27823 0.28653 Eigenvalues --- 0.29840 0.30108 0.30942 0.31960 0.32443 Eigenvalues --- 0.33291 0.34062 0.34373 0.34851 0.34960 Eigenvalues --- 0.35029 0.35262 0.35286 0.35311 0.35431 Eigenvalues --- 0.35466 0.35492 0.35582 0.35694 0.35953 Eigenvalues --- 0.36059 0.36527 0.38431 0.40156 0.42027 Eigenvalues --- 0.42500 0.44199 0.45779 0.45946 0.46542 Eigenvalues --- 0.46809 0.47879 0.48520 0.49310 0.50516 Eigenvalues --- 0.50823 0.51828 0.52121 0.52673 0.53842 Eigenvalues --- 0.55254 0.56581 0.56969 0.58894 0.62047 Eigenvalues --- 0.64758 0.67796 1.29865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.54904770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39467 0.60533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 0.00000 -0.00000 2.05420 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94949 -0.00000 -0.00000 0.00000 -0.00000 2.94949 R22 2.77755 0.00000 0.00000 -0.00000 0.00000 2.77755 R23 2.79976 0.00000 0.00000 -0.00000 0.00000 2.79976 R24 2.78143 0.00000 0.00000 -0.00000 0.00000 2.78143 R25 2.98058 -0.00000 -0.00000 0.00000 -0.00000 2.98058 R26 2.54472 0.00000 -0.00000 0.00000 -0.00000 2.54472 R27 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 0.00000 2.74587 R29 2.54360 -0.00000 -0.00000 0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R31 2.51841 0.00000 -0.00000 0.00000 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0.01216 D91 0.00501 -0.00000 0.00000 0.00000 0.00000 0.00501 D92 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D93 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00390 0.00000 -0.00000 -0.00000 -0.00000 -0.00390 D96 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D99 3.13327 -0.00000 -0.00000 -0.00000 -0.00000 3.13327 D100 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00552 D101 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D103 3.13774 -0.00000 -0.00000 -0.00000 -0.00000 3.13774 D104 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 0.00000 0.00000 -0.00000 0.00000 0.00040 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 0.000015 0.000004 NO Predicted change in Energy=-5.119302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645055 5.301656 7.296089 2 9 0 -1.111898 7.922501 3.842313 3 9 0 3.888884 9.620141 3.882939 4 8 0 3.114627 5.624688 4.903579 5 1 0 3.256925 5.387658 3.965531 6 7 0 5.257051 7.456352 0.950446 7 7 0 4.349956 6.052613 2.458212 8 7 0 4.951454 7.088096 3.082315 9 7 0 2.053995 7.542725 8.479279 10 7 0 -0.390133 9.412751 15.447110 11 6 0 4.556470 6.319408 1.181186 12 6 0 5.483785 7.914204 2.169974 13 6 0 4.939312 7.173481 4.534690 14 6 0 3.539398 6.927126 5.063147 15 6 0 2.419423 8.005676 4.927137 16 6 0 1.063410 7.509890 4.594759 17 6 0 0.117162 8.360971 4.154731 18 6 0 0.345976 9.792262 4.256780 19 6 0 1.633699 10.180356 4.202857 20 6 0 2.659102 9.344728 4.365093 21 6 0 3.075005 7.578008 6.296458 22 6 0 2.295465 6.918093 7.364536 23 6 0 1.007571 5.523160 8.871691 24 6 0 1.323172 6.765205 9.350992 25 6 0 0.953157 7.318316 10.667590 26 6 0 0.298504 6.535059 11.627745 27 6 0 -0.050225 7.068863 12.857958 28 6 0 0.258133 8.404330 13.144500 29 6 0 0.915265 9.196454 12.196895 30 6 0 1.258318 8.651935 10.968408 31 6 0 -0.100986 8.962873 14.419962 32 1 0 4.188705 5.671974 0.398411 33 1 0 6.011344 8.818168 2.437796 34 1 0 0.834110 6.459092 4.721708 35 1 0 -0.485204 10.428343 4.556025 36 1 0 3.702316 8.371876 6.689607 37 1 0 0.442899 4.734784 9.347366 38 1 0 0.061403 5.497340 11.420309 39 1 0 -0.556349 6.459263 13.597840 40 1 0 1.151828 10.229535 12.425651 41 1 0 1.766728 9.255972 10.226546 42 1 0 5.325795 8.148482 4.820425 43 1 0 5.584396 6.391590 4.944412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137917 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826322 4.926433 4.195811 0.000000 5 H 3.701100 5.052447 4.280199 0.977940 0.000000 6 N 7.612911 7.010256 3.892734 4.855125 4.167821 7 N 5.593343 5.936671 3.869069 2.772901 1.977092 8 N 5.646196 6.167500 2.860298 2.971952 2.557926 9 N 2.567014 5.627482 5.367384 4.193976 5.144441 10 N 9.353194 11.722333 12.332195 11.738774 12.701538 11 C 6.848665 6.463892 4.317405 4.051884 3.210850 12 C 6.916525 6.804397 2.896236 4.281050 3.816590 13 C 4.688409 6.136575 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480518 2.912063 16 C 3.537202 2.338458 3.597659 2.803007 3.116297 17 C 4.643490 1.341807 3.985633 4.127083 4.328337 18 C 5.575891 2.406904 3.566732 5.045042 5.287626 19 C 5.776672 3.572982 2.345644 4.841309 5.065683 20 C 5.095632 4.064045 1.349328 3.786314 4.021871 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002500 4.686316 2.898315 3.849658 23 C 1.714051 5.961847 7.069290 4.493985 5.398922 24 C 2.543267 6.133061 6.680804 4.928445 5.885595 25 C 3.989068 7.156389 7.742634 6.384681 7.345229 26 C 4.700822 8.032881 9.076925 7.346682 8.293269 27 C 6.077120 9.117988 10.128008 8.681825 9.635297 28 C 6.764174 9.414873 10.021829 9.154166 10.116647 29 C 6.302376 8.690879 8.839897 8.413511 9.367265 30 C 4.985966 7.545278 7.619788 7.027963 7.980615 31 C 8.197728 10.676656 11.286271 10.585141 11.547851 32 H 7.361064 6.709823 5.274453 4.631676 3.697755 33 H 7.418447 7.315426 2.690063 4.966828 4.657167 34 H 2.936789 2.588793 4.475199 2.435172 2.754960 35 H 6.191033 2.679809 4.498764 6.012876 6.305610 36 H 3.745182 5.611209 3.077395 3.329011 4.065036 37 H 2.444230 6.548629 8.099475 5.260923 6.108121 38 H 4.422153 8.042640 9.405267 7.197650 8.111542 39 H 6.774828 9.880283 11.141389 9.474321 10.414931 40 H 7.130194 9.171726 8.991149 9.035417 9.972404 41 H 4.923311 7.129029 6.699067 6.583087 7.508984 42 H 5.270786 6.515494 2.260393 3.356445 3.554324 43 H 4.715585 6.956914 3.798029 2.586420 2.717206 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142407 0.000000 10 N 15.680288 14.229211 13.668383 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412795 12 C 1.322227 2.198675 1.340968 7.190882 14.595578 13 C 3.609402 2.432169 1.454933 4.901140 12.349017 14 C 4.488287 2.864868 2.437931 3.775624 11.377443 15 C 4.916092 3.692831 3.264429 3.600773 10.979221 16 C 5.556124 4.182090 4.193124 4.008968 11.113378 17 C 6.124070 5.111090 5.112794 4.808593 11.352595 18 C 6.364509 5.766427 5.468300 5.080082 11.220934 19 C 5.579162 5.240239 4.671743 5.041977 11.450692 20 C 4.687762 4.163316 3.463060 4.532096 11.494066 21 C 5.775463 4.322553 3.753903 2.410065 9.955294 22 C 7.085284 5.389063 5.041883 1.300433 8.874895 23 C 9.194641 7.251522 7.177751 2.308167 7.766507 24 C 9.301734 7.561721 7.250172 1.377869 6.863496 25 C 10.628520 8.974081 8.577632 2.459860 5.388404 26 C 11.808500 10.036302 9.745776 3.742991 4.831447 27 C 13.042475 11.337949 10.980908 4.881098 3.508996 28 C 13.212978 11.682053 11.180666 5.072650 2.595991 29 C 12.180380 10.794572 10.188795 4.225186 3.509237 30 C 10.852596 9.420092 8.847333 2.838875 4.832701 31 C 14.574156 13.090606 12.553254 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168566 33 H 2.153070 3.226287 2.128831 7.333954 14.511191 34 H 5.897402 4.201168 4.476134 4.096549 11.191833 35 H 7.403135 6.850300 6.548764 5.492380 10.938748 36 H 6.016091 4.868585 4.027529 2.570482 9.722418 37 H 10.054415 8.028837 8.069449 3.351678 7.732024 38 H 11.851182 9.950839 9.796185 4.099230 5.634665 39 H 13.955156 12.179019 11.887287 5.847004 3.488627 40 H 12.498949 11.270517 10.564266 4.858673 3.489124 41 H 10.073083 8.790994 8.116784 2.463875 5.650745 42 H 3.931985 3.305296 2.070163 4.945587 12.132462 43 H 4.146401 2.796416 2.086418 5.126804 12.455082 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630618 4.123182 2.682611 1.560804 0.000000 16 C 5.027048 5.057942 3.890938 2.586410 1.481570 17 C 5.719913 5.739295 4.980726 3.820056 2.454232 18 C 6.264843 5.854822 5.294713 4.365452 2.817881 19 C 5.707890 4.908281 4.480903 3.867207 2.423051 20 C 4.784332 3.852763 3.153163 2.665895 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610929 6.175847 3.881130 2.616073 2.671912 23 C 8.507207 8.406342 6.082082 4.783960 4.869878 24 C 8.797652 8.378420 6.036548 4.829439 4.723455 25 C 10.196742 9.648376 7.315932 6.184775 5.964495 26 C 11.283058 10.873758 8.500359 7.331511 7.180470 27 C 12.574989 12.065358 9.704803 8.582806 8.359109 28 C 12.881906 12.165027 9.877108 8.846304 8.506184 29 C 11.953310 11.093002 8.887899 7.932608 7.518632 30 C 10.588117 9.788323 7.558324 6.561280 6.185691 31 C 14.280932 13.503762 11.239445 10.244347 9.868253 32 H 1.080351 3.137398 4.463938 4.874092 5.393133 33 H 3.152702 1.080370 2.872493 4.071735 4.445094 34 H 5.139142 5.499834 4.171092 2.766626 2.224262 35 H 7.327439 6.902389 6.326133 5.358461 3.800513 36 H 5.940110 4.879567 2.758618 2.181562 2.210478 37 H 9.280033 9.329213 7.023306 5.722692 5.843271 38 H 11.212541 10.991458 8.603208 7.386084 7.349373 39 H 13.428842 13.007544 10.623233 9.478134 9.296650 40 H 12.382192 11.371259 9.271017 8.415037 7.923387 41 H 9.910833 8.973584 6.841000 5.935197 5.483884 42 H 4.145050 2.665471 1.087033 2.177577 2.911835 43 H 3.901758 3.166383 1.093324 2.117289 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063349 3.637684 2.650368 22 C 3.088664 4.138810 4.660418 4.590916 3.875235 23 C 4.716180 5.576353 6.321419 6.624162 6.135256 24 C 4.821180 5.567949 6.005745 6.185708 5.770428 25 C 6.076852 6.648561 6.898374 7.102618 6.836524 26 C 7.141307 7.694984 8.058706 8.378538 8.137124 27 C 8.349559 8.800212 9.030733 9.350282 9.200477 28 C 8.634035 8.990980 8.995868 9.219514 9.150246 29 C 7.788383 8.124740 7.982762 8.086337 8.024966 30 C 6.478090 6.914702 6.868673 6.946198 6.785715 31 C 10.000079 10.285177 10.206759 10.434589 10.433806 32 H 5.545696 6.157768 6.828642 6.428637 5.618129 33 H 5.553930 6.156158 6.029424 4.912716 3.902469 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381913 3.705901 2.727289 37 H 5.538368 6.341830 7.176458 7.585397 7.140462 38 H 7.186272 7.809745 8.357242 8.746106 8.445502 39 H 9.207763 9.656212 9.958839 10.339659 10.193560 40 H 8.290184 8.542259 8.220162 8.237049 8.247870 41 H 5.938053 6.355237 6.159890 6.095655 5.929658 42 H 4.315861 5.255299 5.274307 4.259282 2.957970 43 H 4.670350 5.864529 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517932 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774696 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297639 7.325576 9.051974 9.463358 10.891981 33 H 5.004934 6.456842 8.791464 8.601505 9.775701 34 H 2.958618 3.054632 4.257748 4.665100 6.008823 35 H 4.881456 5.285992 6.701804 6.299247 7.006596 36 H 1.085500 2.132661 4.487574 3.914676 4.948960 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298001 4.843436 2.718705 2.735254 2.162814 39 H 8.230948 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899272 4.635135 3.406676 41 H 4.469087 3.733141 4.042998 2.677173 2.147307 42 H 2.751395 4.143580 6.477046 6.201652 7.348366 43 H 3.087500 4.117192 6.093030 6.141300 7.420374 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915390 13.234808 13.615358 12.741334 11.366274 33 H 11.059127 12.181234 12.161588 11.016040 9.766792 34 H 6.927192 8.206853 8.663667 7.961040 6.633986 35 H 8.110554 8.966460 8.855004 7.865224 6.878529 36 H 6.272562 7.336754 7.316358 6.227183 4.935554 37 H 2.908946 4.244450 5.283743 5.315021 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614894 9.729805 9.748687 8.658137 7.388879 43 H 8.522216 9.738165 9.983068 9.070091 7.753233 31 32 33 34 35 31 C 0.000000 32 H 15.027820 0.000000 33 H 13.451908 4.168890 0.000000 34 H 10.059794 5.528450 6.130681 0.000000 35 H 9.979604 7.858386 7.020306 4.186048 0.000000 36 H 8.635553 6.863322 4.858877 3.969631 5.129966 37 H 6.625993 9.746445 9.768510 4.952070 7.498997 38 H 4.586306 11.770614 11.274540 6.811263 8.469473 39 H 2.674192 14.048498 13.162280 8.984381 9.874871 40 H 2.674183 13.215464 11.196611 8.583002 8.040549 41 H 4.599892 10.737935 8.881051 6.244642 6.212927 42 H 11.057319 5.194255 2.568147 4.799898 6.247831 43 H 11.345533 4.809567 3.514782 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625613 2.241456 0.000000 39 H 8.337745 4.694555 2.459381 0.000000 40 H 6.546609 6.338037 4.959174 4.301958 0.000000 41 H 4.127719 4.792350 4.296570 4.958215 2.482336 42 H 2.485846 7.482594 8.848777 10.700285 8.921449 43 H 3.241830 6.968931 8.558059 10.611086 9.505073 41 42 43 41 H 0.000000 42 H 6.566554 0.000000 43 H 7.119003 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277564 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3778625791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000030 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1851 1231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2680 2483. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000055 -0.000000109 -0.000001015 2 9 0.000000195 0.000001474 -0.000000050 3 9 0.000000221 0.000001296 0.000001025 4 8 0.000000086 0.000000891 -0.000000812 5 1 0.000000085 0.000001300 -0.000000920 6 7 0.000000389 0.000002600 0.000000143 7 7 0.000000204 0.000001947 -0.000000564 8 7 0.000000233 0.000001655 -0.000000095 9 7 -0.000000095 -0.000000676 -0.000000227 10 7 -0.000000483 -0.000003708 0.000000661 11 6 0.000000250 0.000002443 -0.000000364 12 6 0.000000321 0.000001938 0.000000334 13 6 0.000000144 0.000000947 -0.000000030 14 6 0.000000069 0.000000724 -0.000000182 15 6 0.000000152 0.000000886 0.000000167 16 6 0.000000135 0.000001113 -0.000000093 17 6 0.000000189 0.000001204 0.000000250 18 6 0.000000160 0.000001199 0.000000869 19 6 0.000000329 0.000001351 0.000001064 20 6 0.000000231 0.000001008 0.000000891 21 6 -0.000000031 0.000000254 0.000000029 22 6 0.000000001 -0.000000182 -0.000000272 23 6 -0.000000198 -0.000000887 -0.000001065 24 6 -0.000000181 -0.000001098 -0.000000339 25 6 -0.000000235 -0.000001620 -0.000000180 26 6 -0.000000372 -0.000002051 -0.000000539 27 6 -0.000000388 -0.000002395 -0.000000320 28 6 -0.000000383 -0.000002733 0.000000299 29 6 -0.000000310 -0.000002386 0.000000764 30 6 -0.000000184 -0.000001731 0.000000454 31 6 -0.000000347 -0.000003357 0.000000300 32 1 0.000000333 0.000002840 -0.000000741 33 1 0.000000322 0.000001860 0.000000784 34 1 0.000000107 0.000001046 -0.000000587 35 1 0.000000231 0.000001137 0.000001107 36 1 0.000000029 0.000000032 0.000000441 37 1 -0.000000242 -0.000001048 -0.000001345 38 1 -0.000000362 -0.000001957 -0.000001088 39 1 -0.000000460 -0.000002880 -0.000000712 40 1 -0.000000223 -0.000002453 0.000001109 41 1 -0.000000102 -0.000001476 0.000000712 42 1 0.000000120 0.000000836 0.000000456 43 1 0.000000114 0.000000765 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000046 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 47 DE= 7.28D-12 DEPred=-5.12D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00004 0.00201 0.00297 0.00443 0.00846 Eigenvalues --- 0.01284 0.01514 0.01583 0.01742 0.01803 Eigenvalues --- 0.01814 0.01902 0.01969 0.02003 0.02084 Eigenvalues --- 0.02101 0.02147 0.02163 0.02170 0.02188 Eigenvalues --- 0.02206 0.02213 0.02230 0.02251 0.02398 Eigenvalues --- 0.02489 0.02521 0.02579 0.02618 0.02729 Eigenvalues --- 0.02866 0.03325 0.04427 0.05071 0.05736 Eigenvalues --- 0.05845 0.06170 0.06630 0.06773 0.07284 Eigenvalues --- 0.08066 0.08708 0.09169 0.10559 0.12839 Eigenvalues --- 0.13214 0.14534 0.15879 0.15914 0.15999 Eigenvalues --- 0.16002 0.16009 0.16019 0.16096 0.16144 Eigenvalues --- 0.16472 0.17395 0.18034 0.19775 0.20941 Eigenvalues --- 0.22009 0.22622 0.22781 0.22940 0.23868 Eigenvalues --- 0.23934 0.24185 0.24475 0.24802 0.24956 Eigenvalues --- 0.25488 0.26186 0.27036 0.27964 0.28604 Eigenvalues --- 0.29972 0.30050 0.31045 0.31979 0.32436 Eigenvalues --- 0.33298 0.34096 0.34381 0.34877 0.34983 Eigenvalues --- 0.35031 0.35264 0.35290 0.35340 0.35435 Eigenvalues --- 0.35472 0.35495 0.35601 0.35713 0.35959 Eigenvalues --- 0.36066 0.36582 0.38496 0.40265 0.42050 Eigenvalues --- 0.42505 0.44236 0.45780 0.46065 0.46620 Eigenvalues --- 0.46989 0.47884 0.48432 0.49286 0.50501 Eigenvalues --- 0.51203 0.51884 0.52108 0.52696 0.54131 Eigenvalues --- 0.55250 0.56781 0.58763 0.58972 0.63601 Eigenvalues --- 0.66903 0.69055 1.29925 Eigenvalue 1 is 3.95D-05 Eigenvector: D87 D88 D85 D86 D83 1 0.50078 0.50012 0.47354 0.47288 0.06103 D92 D90 D4 D76 D75 1 0.06085 0.06020 -0.04927 -0.04797 -0.04740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.94425040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13574 0.86426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94949 -0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 0.00000 -0.00000 0.00000 0.00000 2.74587 R29 2.54360 0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 0.00000 0.00000 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D73 2.74632 0.00000 0.00000 -0.00001 -0.00000 2.74632 D74 -0.25219 0.00000 0.00000 -0.00000 -0.00000 -0.25219 D75 -0.11338 -0.00000 0.00001 -0.00001 -0.00000 -0.11338 D76 3.01499 0.00000 0.00001 -0.00001 -0.00000 3.01499 D77 1.20614 -0.00000 0.00001 -0.00001 -0.00000 1.20614 D78 -1.94868 0.00000 0.00001 -0.00001 -0.00000 -1.94868 D79 -2.73059 -0.00000 0.00001 -0.00001 -0.00000 -2.73060 D80 0.39777 -0.00000 0.00001 -0.00001 -0.00000 0.39777 D81 0.00826 0.00000 -0.00000 0.00000 0.00000 0.00826 D82 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13942 D83 -3.13209 -0.00000 -0.00000 -0.00000 -0.00000 -3.13209 D84 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D85 -3.05710 -0.00000 -0.00002 -0.00000 -0.00003 -3.05713 D86 0.08580 -0.00000 -0.00002 -0.00000 -0.00003 0.08577 D87 0.09084 -0.00000 -0.00002 -0.00000 -0.00003 0.09081 D88 -3.04945 -0.00000 -0.00002 -0.00000 -0.00003 -3.04947 D89 -3.13529 0.00000 -0.00000 -0.00000 -0.00000 -3.13529 D90 0.01216 0.00000 -0.00000 -0.00000 -0.00000 0.01216 D91 0.00501 0.00000 -0.00000 -0.00000 -0.00000 0.00501 D92 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D93 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D94 -0.00404 -0.00000 0.00000 -0.00000 0.00000 -0.00404 D95 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D96 3.13883 -0.00000 0.00000 -0.00000 0.00000 3.13883 D97 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D98 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D99 3.13327 0.00000 0.00000 0.00000 0.00000 3.13327 D100 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00551 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D103 3.13774 0.00000 0.00000 -0.00000 0.00000 3.13774 D104 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D105 0.00215 0.00000 -0.00000 0.00000 -0.00000 0.00215 D106 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D107 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 0.00000 -0.00000 0.00040 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 0.000017 0.000004 NO Predicted change in Energy=-1.716678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645056 5.301657 7.296089 2 9 0 -1.111903 7.922486 3.842313 3 9 0 3.888871 9.620144 3.882929 4 8 0 3.114631 5.624690 4.903580 5 1 0 3.256933 5.387659 3.965532 6 7 0 5.257057 7.456350 0.950447 7 7 0 4.349967 6.052611 2.458215 8 7 0 4.951456 7.088101 3.082317 9 7 0 2.053992 7.542728 8.479277 10 7 0 -0.390121 9.412749 15.447115 11 6 0 4.556484 6.319402 1.181189 12 6 0 5.483785 7.914208 2.169973 13 6 0 4.939311 7.173490 4.534691 14 6 0 3.539397 6.927131 5.063147 15 6 0 2.419419 8.005675 4.927135 16 6 0 1.063407 7.509884 4.594758 17 6 0 0.117155 8.360961 4.154730 18 6 0 0.345964 9.792253 4.256778 19 6 0 1.633685 10.180351 4.202853 20 6 0 2.659092 9.344728 4.365088 21 6 0 3.075001 7.578012 6.296457 22 6 0 2.295463 6.918096 7.364534 23 6 0 1.007571 5.523161 8.871690 24 6 0 1.323171 6.765206 9.350991 25 6 0 0.953157 7.318318 10.667590 26 6 0 0.298478 6.535069 11.627734 27 6 0 -0.050248 7.068872 12.857949 28 6 0 0.258138 8.404330 13.144503 29 6 0 0.915295 9.196446 12.196908 30 6 0 1.258345 8.651927 10.968420 31 6 0 -0.100978 8.962871 14.419966 32 1 0 4.188725 5.671962 0.398415 33 1 0 6.011337 8.818177 2.437793 34 1 0 0.834112 6.459085 4.721706 35 1 0 -0.485217 10.428332 4.556025 36 1 0 3.702309 8.371882 6.689605 37 1 0 0.442903 4.734783 9.347366 38 1 0 0.061353 5.497357 11.420289 39 1 0 -0.556392 6.459278 13.597822 40 1 0 1.151880 10.229519 12.425673 41 1 0 1.766774 9.255958 10.226565 42 1 0 5.325788 8.148495 4.820423 43 1 0 5.584399 6.391605 4.944417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137911 0.000000 3 F 5.944215 5.281234 0.000000 4 O 2.826323 4.926434 4.195810 0.000000 5 H 3.701101 5.052451 4.280198 0.977940 0.000000 6 N 7.612912 7.010266 3.892735 4.855124 4.167820 7 N 5.593344 5.936681 3.869071 2.772901 1.977091 8 N 5.646197 6.167505 2.860298 2.971952 2.557926 9 N 2.567014 5.627481 5.367388 4.193977 5.144442 10 N 9.353195 11.722341 12.332201 11.738774 12.701539 11 C 6.848666 6.463905 4.317407 4.051884 3.210849 12 C 6.916525 6.804403 2.896236 4.281050 3.816589 13 C 4.688410 6.136577 2.741228 2.421635 2.518637 14 C 3.349137 4.910780 2.960974 1.379217 1.911679 15 C 3.677403 3.695131 2.419951 2.480517 2.912064 16 C 3.537198 2.338458 3.597658 2.803008 3.116299 17 C 4.643485 1.341807 3.985632 4.127084 4.328340 18 C 5.575885 2.406904 3.566732 5.045043 5.287628 19 C 5.776667 3.572981 2.345644 4.841308 5.065683 20 C 5.095631 4.064046 1.349328 3.786314 4.021872 21 C 2.868065 4.865352 3.264629 2.399405 3.203740 22 C 1.743728 5.002498 4.686319 2.898316 3.849659 23 C 1.714051 5.961842 7.069292 4.493986 5.398923 24 C 2.543268 6.133059 6.680807 4.928446 5.885596 25 C 3.989068 7.156389 7.742638 6.384682 7.345230 26 C 4.700822 8.032863 9.076928 7.346684 8.293271 27 C 6.077120 9.117974 10.128012 8.681826 9.635299 28 C 6.764175 9.414877 10.021835 9.154167 10.116648 29 C 6.302377 8.690900 8.839905 8.413510 9.367265 30 C 4.985967 7.545300 7.619796 7.027962 7.980616 31 C 8.197728 10.676662 11.286277 10.585141 11.547852 32 H 7.361065 6.709840 5.274456 4.631676 3.697755 33 H 7.418448 7.315428 2.690062 4.966827 4.657165 34 H 2.936786 2.588793 4.475198 2.435172 2.754961 35 H 6.191026 2.679810 4.498764 6.012876 6.305612 36 H 3.745183 5.611208 3.077400 3.329011 4.065036 37 H 2.444230 6.548625 8.099477 5.260923 6.108122 38 H 4.422153 8.042605 9.405267 7.197654 8.111545 39 H 6.774829 9.880259 11.141391 9.474323 10.414932 40 H 7.130195 9.171760 8.991159 9.035416 9.972404 41 H 4.923312 7.129068 6.699078 6.583085 7.508984 42 H 5.270787 6.515493 2.260393 3.356445 3.554323 43 H 4.715588 6.956917 3.798030 2.586422 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614011 6.142408 0.000000 10 N 15.680291 14.229212 13.668382 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811600 15.412798 12 C 1.322227 2.198674 1.340968 7.190883 14.595578 13 C 3.609402 2.432169 1.454933 4.901139 12.349013 14 C 4.488288 2.864869 2.437932 3.775624 11.377443 15 C 4.916096 3.692836 3.264431 3.600774 10.979224 16 C 5.556130 4.182097 4.193127 4.008969 11.113384 17 C 6.124079 5.111099 5.112799 4.808592 11.352601 18 C 6.364520 5.766437 5.468305 5.080081 11.220939 19 C 5.579171 5.240246 4.671747 5.041976 11.450696 20 C 4.687768 4.163323 3.463062 4.532097 11.494070 21 C 5.775465 4.322555 3.753904 2.410065 9.955294 22 C 7.085286 5.389065 5.041884 1.300433 8.874895 23 C 9.194643 7.251523 7.177751 2.308167 7.766508 24 C 9.301736 7.561722 7.250172 1.377869 6.863496 25 C 10.628522 8.974083 8.577632 2.459860 5.388404 26 C 11.808503 10.036304 9.745779 3.742992 4.831447 27 C 13.042478 11.337951 10.980911 4.881099 3.508996 28 C 13.212981 11.682054 11.180666 5.072650 2.595991 29 C 12.180383 10.794573 10.188792 4.225185 3.509237 30 C 10.852598 9.420093 8.847330 2.838874 4.832701 31 C 14.574159 13.090608 12.553253 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564881 16.168571 33 H 2.153070 3.226287 2.128831 7.333954 14.511190 34 H 5.897405 4.201172 4.476135 4.096552 11.191840 35 H 7.403147 6.850310 6.548769 5.492376 10.938751 36 H 6.016093 4.868587 4.027529 2.570481 9.722416 37 H 10.054416 8.028837 8.069449 3.351678 7.732026 38 H 11.851185 9.950843 9.796191 4.099231 5.634665 39 H 13.955159 12.179022 11.887290 5.847005 3.488627 40 H 12.498951 11.270517 10.564261 4.858672 3.489125 41 H 10.073085 8.790994 8.116779 2.463872 5.650745 42 H 3.931985 3.305296 2.070163 4.945586 12.132458 43 H 4.146400 2.796415 2.086418 5.126801 12.455074 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058744 3.622902 1.516482 0.000000 15 C 4.630624 4.123184 2.682611 1.560804 0.000000 16 C 5.027056 5.057945 3.890939 2.586410 1.481571 17 C 5.719925 5.739300 4.980727 3.820057 2.454232 18 C 6.264856 5.854829 5.294713 4.365452 2.817881 19 C 5.707901 4.908286 4.480903 3.867206 2.423051 20 C 4.784340 3.852766 3.153163 2.665896 1.471870 21 C 5.472189 4.789899 2.596749 1.469817 1.577253 22 C 6.610931 6.175848 3.881130 2.616073 2.671912 23 C 8.507209 8.406343 6.082082 4.783960 4.869878 24 C 8.797655 8.378421 6.036548 4.829440 4.723455 25 C 10.196745 9.648376 7.315931 6.184776 5.964496 26 C 11.283060 10.873761 8.500363 7.331513 7.180467 27 C 12.574991 12.065361 9.704806 8.582807 8.359107 28 C 12.881909 12.165028 9.877105 8.846304 8.506186 29 C 11.953313 11.093000 8.887891 7.932607 7.518638 30 C 10.588120 9.788321 7.558316 6.561278 6.185698 31 C 14.280935 13.503762 11.239442 10.244347 9.868256 32 H 1.080351 3.137398 4.463938 4.874094 5.393140 33 H 3.152702 1.080370 2.872493 4.071735 4.445094 34 H 5.139146 5.499835 4.171092 2.766626 2.224262 35 H 7.327453 6.902395 6.326133 5.358461 3.800513 36 H 5.940113 4.879569 2.758617 2.181562 2.210479 37 H 9.280034 9.329213 7.023306 5.722692 5.843270 38 H 11.212544 10.991464 8.603217 7.386088 7.349366 39 H 13.428844 13.007547 10.623238 9.478136 9.296645 40 H 12.382196 11.371256 9.271006 8.415035 7.923397 41 H 9.910837 8.973580 6.840986 5.935193 5.483896 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358511 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637683 2.650368 22 C 3.088663 4.138808 4.660416 4.590914 3.875235 23 C 4.716178 5.576349 6.321415 6.624158 6.135255 24 C 4.821180 5.567947 6.005743 6.185706 5.770429 25 C 6.076854 6.648561 6.898373 7.102618 6.836526 26 C 7.141298 7.694970 8.058691 8.378527 8.137120 27 C 8.349554 8.800201 9.030721 9.350273 9.200474 28 C 8.634039 8.990983 8.995871 9.219516 9.150249 29 C 7.788396 8.124758 7.982780 8.086350 8.024974 30 C 6.478104 6.914720 6.868691 6.946212 6.785724 31 C 10.000084 10.285182 10.206763 10.434592 10.433809 32 H 5.545707 6.157783 6.828659 6.428650 5.618138 33 H 5.553931 6.156160 6.029427 4.912717 3.902470 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390790 4.381911 3.705900 2.727289 37 H 5.538367 6.341826 7.176454 7.585393 7.140461 38 H 7.186254 7.809718 8.357214 8.746087 8.445494 39 H 9.207752 9.656193 9.958819 10.339645 10.193554 40 H 8.290204 8.542288 8.220191 8.237070 8.247883 41 H 5.938077 6.355270 6.159925 6.095681 5.929673 42 H 4.315860 5.255297 5.274304 4.259279 2.957967 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100765 4.723297 3.020356 2.507293 1.401414 27 C 7.285573 5.975173 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207659 4.267523 2.792413 29 C 6.488373 5.517932 4.955664 3.765173 2.422315 30 C 5.126478 4.131558 3.774697 2.485959 1.400768 31 C 8.831539 7.726782 6.621469 5.705474 4.230376 32 H 6.297642 7.325579 9.051976 9.463361 10.891985 33 H 5.004934 6.456842 8.791464 8.601506 9.775701 34 H 2.958618 3.054633 4.257747 4.665101 6.008826 35 H 4.881452 5.285987 6.701796 6.299242 7.006592 36 H 1.085500 2.132660 4.487574 3.914675 4.948960 37 H 4.931526 3.482881 1.080120 2.213031 2.945845 38 H 6.298004 4.843438 2.718704 2.735255 2.162814 39 H 8.230949 6.870041 5.065434 4.654237 3.406310 40 H 6.949546 6.155358 5.899273 4.635135 3.406676 41 H 4.469084 3.733140 4.042999 2.677173 2.147307 42 H 2.751394 4.143580 6.477047 6.201651 7.348364 43 H 3.087499 4.117191 6.093030 6.141298 7.420371 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915393 13.234811 13.615363 12.741340 11.366280 33 H 11.059130 12.181237 12.161587 11.016036 9.766789 34 H 6.927186 8.206850 8.663673 7.961054 6.634001 35 H 8.110533 8.966443 8.855004 7.865244 6.878548 36 H 6.272565 7.336756 7.316357 6.227177 4.935549 37 H 2.908946 4.244450 5.283745 5.315023 4.317034 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614898 9.729808 9.748683 8.658127 7.388870 43 H 8.522222 9.738168 9.983062 9.070076 7.753219 31 32 33 34 35 31 C 0.000000 32 H 15.027825 0.000000 33 H 13.451907 4.168890 0.000000 34 H 10.059801 5.528457 6.130680 0.000000 35 H 9.979606 7.858404 7.020308 4.186048 0.000000 36 H 8.635551 6.863325 4.858878 3.969631 5.129963 37 H 6.625995 9.746447 9.768510 4.952070 7.498990 38 H 4.586306 11.770615 11.274546 6.811247 8.469437 39 H 2.674192 14.048500 13.162284 8.984372 9.874844 40 H 2.674183 13.215472 11.196605 8.583022 8.040583 41 H 4.599892 10.737942 8.881044 6.244665 6.212966 42 H 11.057315 5.194255 2.568147 4.799897 6.247827 43 H 11.345525 4.809566 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625619 2.241452 0.000000 39 H 8.337749 4.694555 2.459380 0.000000 40 H 6.546601 6.338040 4.959174 4.301958 0.000000 41 H 4.127708 4.792353 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848787 10.700291 8.921435 43 H 3.241827 6.968932 8.558074 10.611094 9.505051 41 42 43 41 H 0.000000 42 H 6.566538 0.000000 43 H 7.118979 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277561 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3775636789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000013 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2025 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000000147 -0.000001036 2 9 0.000000209 0.000001478 -0.000000047 3 9 0.000000255 0.000001333 0.000001025 4 8 0.000000087 0.000000858 -0.000000817 5 1 0.000000100 0.000001260 -0.000000919 6 7 0.000000363 0.000002584 0.000000174 7 7 0.000000184 0.000001879 -0.000000532 8 7 0.000000183 0.000001616 -0.000000086 9 7 -0.000000058 -0.000000723 -0.000000001 10 7 -0.000000478 -0.000003704 0.000000658 11 6 0.000000330 0.000002461 -0.000000358 12 6 0.000000336 0.000002015 0.000000322 13 6 0.000000149 0.000000936 -0.000000019 14 6 0.000000104 0.000000771 -0.000000204 15 6 0.000000069 0.000000924 0.000000176 16 6 0.000000164 0.000001080 -0.000000114 17 6 0.000000189 0.000001275 0.000000204 18 6 0.000000266 0.000001207 0.000000931 19 6 0.000000364 0.000001237 0.000001132 20 6 0.000000064 0.000001086 0.000000710 21 6 0.000000052 0.000000225 0.000000049 22 6 -0.000000045 -0.000000205 -0.000000291 23 6 -0.000000159 -0.000000847 -0.000000985 24 6 -0.000000227 -0.000001034 -0.000000438 25 6 -0.000000238 -0.000001626 -0.000000213 26 6 -0.000000307 -0.000002037 -0.000000596 27 6 -0.000000373 -0.000002563 -0.000000350 28 6 -0.000000353 -0.000002706 0.000000261 29 6 -0.000000289 -0.000002323 0.000000644 30 6 -0.000000215 -0.000001813 0.000000420 31 6 -0.000000395 -0.000003309 0.000000443 32 1 0.000000304 0.000002854 -0.000000729 33 1 0.000000317 0.000001873 0.000000784 34 1 0.000000093 0.000001022 -0.000000582 35 1 0.000000208 0.000001147 0.000001090 36 1 0.000000031 0.000000063 0.000000450 37 1 -0.000000235 -0.000001031 -0.000001366 38 1 -0.000000332 -0.000001950 -0.000001051 39 1 -0.000000435 -0.000002894 -0.000000669 40 1 -0.000000264 -0.000002423 0.000001108 41 1 -0.000000155 -0.000001458 0.000000710 42 1 0.000000152 0.000000839 0.000000443 43 1 0.000000074 0.000000771 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001087 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 0.000000027 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 31 48 DE= -9.09D-13 DEPred=-1.72D-11 R= 5.30D-02 Trust test= 5.30D-02 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00019 0.00061 0.00291 0.00361 0.00775 Eigenvalues --- 0.01247 0.01510 0.01526 0.01713 0.01752 Eigenvalues --- 0.01807 0.01898 0.01957 0.01984 0.02083 Eigenvalues --- 0.02100 0.02145 0.02161 0.02169 0.02188 Eigenvalues --- 0.02205 0.02208 0.02239 0.02240 0.02379 Eigenvalues --- 0.02472 0.02507 0.02539 0.02613 0.02648 Eigenvalues --- 0.02821 0.03313 0.04281 0.05098 0.05736 Eigenvalues --- 0.05810 0.06014 0.06582 0.06679 0.07287 Eigenvalues --- 0.08046 0.08615 0.09162 0.10195 0.12794 Eigenvalues --- 0.13336 0.14396 0.15840 0.15868 0.15995 Eigenvalues --- 0.16002 0.16009 0.16021 0.16048 0.16146 Eigenvalues --- 0.16364 0.17114 0.17954 0.19573 0.20858 Eigenvalues --- 0.22005 0.22473 0.22748 0.22890 0.23866 Eigenvalues --- 0.23961 0.24174 0.24472 0.24744 0.24964 Eigenvalues --- 0.25472 0.26075 0.26844 0.27846 0.28708 Eigenvalues --- 0.29866 0.30268 0.30884 0.32005 0.32426 Eigenvalues --- 0.33315 0.34126 0.34366 0.34863 0.34972 Eigenvalues --- 0.35023 0.35273 0.35298 0.35324 0.35431 Eigenvalues --- 0.35468 0.35499 0.35582 0.35697 0.35957 Eigenvalues --- 0.36067 0.36587 0.38552 0.40197 0.42036 Eigenvalues --- 0.42502 0.43797 0.45782 0.45908 0.46562 Eigenvalues --- 0.46781 0.47908 0.48350 0.49343 0.50512 Eigenvalues --- 0.50828 0.51882 0.52115 0.52676 0.53965 Eigenvalues --- 0.55173 0.56689 0.57237 0.58873 0.62229 Eigenvalues --- 0.64890 0.68179 1.29864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.23899930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84303 0.15697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74942 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 0.00000 0.00000 2.94950 R22 2.77755 -0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 -0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74587 0.00000 -0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 -0.00000 0.00000 0.00000 0.00000 2.51841 R32 2.79268 0.00000 -0.00000 -0.00000 -0.00000 2.79268 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58555 -0.00000 -0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78776 -0.00000 -0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 -0.00000 0.00000 0.00000 0.00000 2.64829 R38 2.64707 -0.00000 -0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R41 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71736 -0.00000 0.00000 -0.00000 -0.00000 2.71736 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 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A4 1.79498 -0.00000 -0.00000 -0.00000 -0.00000 1.79498 A5 1.91217 0.00000 0.00000 0.00000 0.00000 1.91217 A6 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A7 2.27355 -0.00000 -0.00000 0.00000 0.00000 2.27355 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99861 0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15959 -0.00000 0.00000 0.00000 0.00000 2.15959 A11 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 -0.00000 -0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92414 -0.00000 -0.00000 -0.00000 -0.00000 1.92413 A16 1.88816 0.00000 0.00000 0.00000 0.00000 1.88816 A17 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A18 1.96310 0.00000 0.00000 0.00000 0.00000 1.96310 A19 1.87329 0.00000 -0.00000 -0.00000 -0.00000 1.87329 A20 1.91045 -0.00000 0.00000 0.00000 0.00000 1.91045 A21 1.97948 -0.00000 -0.00000 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D55 -2.48363 -0.00000 -0.00000 -0.00002 -0.00002 -2.48365 D56 0.52046 0.00000 -0.00000 -0.00001 -0.00001 0.52045 D57 1.23016 -0.00000 -0.00000 -0.00002 -0.00002 1.23014 D58 -2.04893 0.00000 -0.00000 -0.00001 -0.00001 -2.04894 D59 -0.20630 0.00000 -0.00000 -0.00000 -0.00000 -0.20630 D60 -2.55839 0.00000 -0.00000 -0.00000 -0.00000 -2.55839 D61 2.32198 0.00000 0.00000 -0.00000 -0.00000 2.32198 D62 -0.03011 0.00000 0.00000 0.00000 0.00000 -0.03011 D63 3.13401 0.00000 -0.00000 -0.00000 -0.00000 3.13401 D64 -0.20993 0.00000 -0.00000 -0.00000 -0.00000 -0.20994 D65 -0.02275 0.00000 -0.00000 -0.00000 -0.00000 -0.02275 D66 2.91649 -0.00000 -0.00000 -0.00000 -0.00000 2.91649 D67 -2.83356 0.00000 -0.00000 -0.00000 -0.00000 -2.83357 D68 0.50843 -0.00000 -0.00000 -0.00001 -0.00001 0.50842 D69 0.50625 0.00000 -0.00000 -0.00000 -0.00000 0.50625 D70 -2.43494 -0.00000 -0.00000 -0.00001 -0.00001 -2.43494 D71 -0.27051 -0.00000 0.00000 0.00000 0.00000 -0.27051 D72 2.65563 0.00000 0.00000 0.00001 0.00001 2.65563 D73 2.74632 0.00000 0.00000 0.00001 0.00001 2.74633 D74 -0.25219 -0.00000 0.00000 0.00001 0.00001 -0.25218 D75 -0.11338 0.00000 0.00000 0.00002 0.00002 -0.11336 D76 3.01499 0.00000 0.00000 0.00002 0.00002 3.01501 D77 1.20614 0.00000 0.00000 0.00002 0.00002 1.20616 D78 -1.94868 0.00000 0.00000 0.00002 0.00002 -1.94866 D79 -2.73060 0.00000 0.00000 0.00002 0.00002 -2.73058 D80 0.39777 0.00000 0.00000 0.00002 0.00002 0.39779 D81 0.00826 -0.00000 -0.00000 -0.00000 -0.00000 0.00826 D82 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D83 -3.13209 -0.00000 0.00000 0.00000 0.00000 -3.13209 D84 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D85 -3.05713 0.00000 0.00000 0.00001 0.00001 -3.05712 D86 0.08577 0.00000 0.00000 0.00001 0.00001 0.08578 D87 0.09081 0.00000 0.00000 0.00001 0.00001 0.09083 D88 -3.04947 0.00000 0.00000 0.00001 0.00001 -3.04946 D89 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13528 D90 0.01216 0.00000 0.00000 0.00000 0.00000 0.01216 D91 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D92 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D93 3.13642 -0.00000 -0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00390 -0.00000 -0.00000 -0.00000 -0.00000 -0.00390 D96 3.13883 0.00000 -0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D99 3.13327 0.00000 -0.00000 0.00000 -0.00000 3.13327 D100 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D101 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D103 3.13774 -0.00000 -0.00000 -0.00000 -0.00000 3.13774 D104 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 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 0.000031 0.000004 NO Predicted change in Energy=-6.801685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645096 5.301639 7.296105 2 9 0 -1.111888 7.922503 3.842334 3 9 0 3.888900 9.620142 3.882968 4 8 0 3.114633 5.624684 4.903579 5 1 0 3.256920 5.387659 3.965527 6 7 0 5.257010 7.456370 0.950434 7 7 0 4.349934 6.052620 2.458201 8 7 0 4.951445 7.088097 3.082304 9 7 0 2.054008 7.542720 8.479281 10 7 0 -0.390182 9.412771 15.447085 11 6 0 4.556430 6.319426 1.181174 12 6 0 5.483765 7.914210 2.169962 13 6 0 4.939320 7.173470 4.534680 14 6 0 3.539409 6.927121 5.063149 15 6 0 2.419434 8.005673 4.927149 16 6 0 1.063420 7.509889 4.594777 17 6 0 0.117173 8.360971 4.154747 18 6 0 0.345990 9.792261 4.256793 19 6 0 1.633713 10.180357 4.202870 20 6 0 2.659114 9.344726 4.365109 21 6 0 3.075026 7.577998 6.296465 22 6 0 2.295489 6.918083 7.364543 23 6 0 1.007604 5.523147 8.871703 24 6 0 1.323189 6.765198 9.350997 25 6 0 0.953162 7.318315 10.667589 26 6 0 0.298497 6.535062 11.627740 27 6 0 -0.050245 7.068871 12.857947 28 6 0 0.258110 8.404339 13.144488 29 6 0 0.915254 9.196458 12.196886 30 6 0 1.258321 8.651934 10.968406 31 6 0 -0.101024 8.962887 14.419943 32 1 0 4.188650 5.672000 0.398399 33 1 0 6.011331 8.818171 2.437783 34 1 0 0.834118 6.459092 4.721731 35 1 0 -0.485191 10.428344 4.556034 36 1 0 3.702339 8.371866 6.689610 37 1 0 0.442939 4.734767 9.347382 38 1 0 0.061396 5.497343 11.420305 39 1 0 -0.556378 6.459274 13.597825 40 1 0 1.151815 10.229540 12.425641 41 1 0 1.766739 9.255968 10.226546 42 1 0 5.325814 8.148466 4.820419 43 1 0 5.584402 6.391571 4.944389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137940 0.000000 3 F 5.944210 5.281241 0.000000 4 O 2.826319 4.926428 4.195811 0.000000 5 H 3.701097 5.052434 4.280202 0.977940 0.000000 6 N 7.612906 7.010223 3.892736 4.855122 4.167819 7 N 5.593339 5.936647 3.869073 2.772899 1.977091 8 N 5.646193 6.167486 2.860301 2.971951 2.557926 9 N 2.567014 5.627470 5.367365 4.193977 5.144440 10 N 9.353194 11.722286 12.332167 11.738776 12.701537 11 C 6.848660 6.463858 4.317408 4.051882 3.210848 12 C 6.916520 6.804376 2.896237 4.281049 3.816590 13 C 4.688404 6.136571 2.741225 2.421633 2.518636 14 C 3.349135 4.910778 2.960969 1.379217 1.911679 15 C 3.677411 3.695129 2.419949 2.480517 2.912060 16 C 3.537215 2.338458 3.597662 2.803005 3.116290 17 C 4.643511 1.341807 3.985636 4.127079 4.328325 18 C 5.575911 2.406903 3.566732 5.045039 5.287615 19 C 5.776688 3.572984 2.345644 4.841310 5.065678 20 C 5.095638 4.064046 1.349329 3.786313 4.021868 21 C 2.868065 4.865356 3.264615 2.399404 3.203739 22 C 1.743728 5.002503 4.686305 2.898314 3.849657 23 C 1.714051 5.961855 7.069280 4.493984 5.398920 24 C 2.543268 6.133052 6.680787 4.928445 5.885593 25 C 3.989068 7.156367 7.742613 6.384682 7.345228 26 C 4.700822 8.032853 9.076905 7.346683 8.293268 27 C 6.077119 9.117953 10.127986 8.681826 9.635297 28 C 6.764175 9.414836 10.021804 9.154168 10.116646 29 C 6.302376 8.690846 8.839871 8.413512 9.367263 30 C 4.985967 7.545254 7.619764 7.027963 7.980614 31 C 8.197728 10.676613 11.286245 10.585142 11.547850 32 H 7.361059 6.709781 5.274457 4.631673 3.697753 33 H 7.418443 7.315411 2.690062 4.966827 4.657166 34 H 2.936799 2.588793 4.475204 2.435171 2.754956 35 H 6.191059 2.679805 4.498763 6.012875 6.305600 36 H 3.745181 5.611211 3.077376 3.329011 4.065036 37 H 2.444230 6.548641 8.099467 5.260921 6.108119 38 H 4.422152 8.042615 9.405249 7.197652 8.111542 39 H 6.774828 9.880245 11.141367 9.474323 10.414930 40 H 7.130195 9.171692 8.991122 9.035418 9.972402 41 H 4.923312 7.129010 6.699043 6.583087 7.508982 42 H 5.270781 6.515498 2.260391 3.356444 3.554324 43 H 4.715575 6.956908 3.798028 2.586414 2.717201 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182312 6.614007 6.142409 0.000000 10 N 15.680280 14.229210 13.668390 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811590 15.412786 12 C 1.322227 2.198675 1.340969 7.190879 14.595579 13 C 3.609401 2.432169 1.454933 4.901148 12.349034 14 C 4.488283 2.864866 2.437930 3.775624 11.377445 15 C 4.916079 3.692824 3.264425 3.600765 10.979204 16 C 5.556105 4.182077 4.193116 4.008955 11.113348 17 C 6.124039 5.111068 5.112781 4.808582 11.352558 18 C 6.364473 5.766404 5.468285 5.080075 11.220899 19 C 5.579134 5.240224 4.671733 5.041971 11.450664 20 C 4.687746 4.163308 3.463055 4.532085 11.494043 21 C 5.775456 4.322550 3.753902 2.410065 9.955295 22 C 7.085278 5.389060 5.041882 1.300433 8.874896 23 C 9.194635 7.251519 7.177749 2.308166 7.766507 24 C 9.301727 7.561718 7.250173 1.377869 6.863496 25 C 10.628513 8.974080 8.577635 2.459860 5.388404 26 C 11.808494 10.036301 9.745781 3.742991 4.831447 27 C 13.042468 11.337948 10.980913 4.881099 3.508997 28 C 13.212971 11.682051 11.180671 5.072651 2.595991 29 C 12.180372 10.794570 10.188799 4.225186 3.509237 30 C 10.852587 9.420090 8.847336 2.838875 4.832701 31 C 14.574148 13.090605 12.553260 6.477075 1.158028 32 H 2.151770 2.100873 3.128983 8.564868 16.168550 33 H 2.153070 3.226287 2.128832 7.333954 14.511197 34 H 5.897391 4.201160 4.476131 4.096531 11.191798 35 H 7.403097 6.850276 6.548750 5.492379 10.938711 36 H 6.016085 4.868583 4.027528 2.570487 9.722426 37 H 10.054409 8.028833 8.069447 3.351677 7.732023 38 H 11.851177 9.950839 9.796190 4.099230 5.634665 39 H 13.955150 12.179019 11.887292 5.847005 3.488628 40 H 12.498939 11.270514 10.564270 4.858674 3.489124 41 H 10.073073 8.790991 8.116786 2.463874 5.650745 42 H 3.931986 3.305296 2.070163 4.945596 12.132482 43 H 4.146403 2.796414 2.086418 5.126821 12.455116 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058738 3.622899 1.516482 0.000000 15 C 4.630605 4.123174 2.682614 1.560806 0.000000 16 C 5.027028 5.057930 3.890937 2.586410 1.481569 17 C 5.719882 5.739275 4.980724 3.820055 2.454231 18 C 6.264808 5.854799 5.294711 4.365451 2.817880 19 C 5.707864 4.908262 4.480905 3.867209 2.423054 20 C 4.784318 3.852753 3.153165 2.665895 1.471869 21 C 5.472181 4.789894 2.596752 1.469817 1.577255 22 C 6.610923 6.175844 3.881133 2.616072 2.671911 23 C 8.507201 8.406339 6.082082 4.783959 4.869878 24 C 8.797645 8.378417 6.036555 4.829439 4.723448 25 C 10.196735 9.648374 7.315943 6.184776 5.964485 26 C 11.283051 10.873758 8.500371 7.331512 7.180459 27 C 12.574981 12.065359 9.704817 8.582807 8.359095 28 C 12.881898 12.165028 9.877123 8.846306 8.506169 29 C 11.953301 11.093001 8.887913 7.932609 7.518618 30 C 10.588108 9.788321 7.558336 6.561280 6.185679 31 C 14.280923 13.503763 11.239462 10.244349 9.868238 32 H 1.080351 3.137398 4.463938 4.874089 5.393119 33 H 3.152702 1.080370 2.872494 4.071734 4.445089 34 H 5.139130 5.499828 4.171092 2.766626 2.224261 35 H 7.327402 6.902365 6.326134 5.358463 3.800514 36 H 5.940105 4.879564 2.758622 2.181561 2.210478 37 H 9.280028 9.329209 7.023305 5.722691 5.843271 38 H 11.212536 10.991459 8.603219 7.386086 7.349364 39 H 13.428835 13.007545 10.623247 9.478136 9.296636 40 H 12.382183 11.371258 9.271032 8.415038 7.923373 41 H 9.910823 8.973580 6.841010 5.935197 5.483873 42 H 4.145050 2.665472 1.087033 2.177578 2.911842 43 H 3.901758 3.166386 1.093324 2.117289 3.552835 16 17 18 19 20 16 C 0.000000 17 C 1.346607 0.000000 18 C 2.416228 1.453053 0.000000 19 C 2.758663 2.369045 1.346015 0.000000 20 C 2.442460 2.733768 2.358508 1.332684 0.000000 21 C 2.635705 3.734822 4.063355 3.637691 2.650367 22 C 3.088663 4.138814 4.660425 4.590922 3.875233 23 C 4.716181 5.576360 6.321429 6.624170 6.135254 24 C 4.821169 5.567942 6.005742 6.185705 5.770419 25 C 6.076834 6.648543 6.898360 7.102608 6.836510 26 C 7.141286 7.694963 8.058688 8.378525 8.137108 27 C 8.349535 8.800184 9.030709 9.350263 9.200458 28 C 8.634009 8.990950 8.995841 9.219493 9.150226 29 C 7.788359 8.124714 7.982739 8.086318 8.024946 30 C 6.478071 6.914682 6.868656 6.946184 6.785699 31 C 10.000051 10.285143 10.206728 10.434564 10.433784 32 H 5.545673 6.157730 6.828602 6.428608 5.618113 33 H 5.553922 6.156143 6.029406 4.912701 3.902462 34 H 1.082992 2.110124 3.400655 3.841404 3.432881 35 H 3.304099 2.190412 1.088580 2.162400 3.331265 36 H 3.477819 4.390793 4.381917 3.705905 2.727285 37 H 5.538371 6.341840 7.176471 7.585407 7.140462 38 H 7.186253 7.809726 8.357226 8.746095 8.445489 39 H 9.207737 9.656182 9.958813 10.339640 10.193541 40 H 8.290160 8.542232 8.220137 8.237027 8.247850 41 H 5.938036 6.355221 6.159877 6.095643 5.929642 42 H 4.315866 5.255304 5.274314 4.259291 2.957979 43 H 4.670347 5.864525 6.283187 5.523830 4.196904 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889537 2.424051 0.000000 24 C 3.613826 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020355 2.507293 1.401414 27 C 7.285573 5.975173 4.404367 3.778524 2.422130 28 C 7.450723 6.306158 5.207658 4.267523 2.792413 29 C 6.488375 5.517933 4.955663 3.765173 2.422315 30 C 5.126479 4.131559 3.774696 2.485959 1.400768 31 C 8.831541 7.726782 6.621468 5.705474 4.230376 32 H 6.297632 7.325569 9.051967 9.463348 10.891970 33 H 5.004931 6.456840 8.791461 8.601505 9.775702 34 H 2.958616 3.054625 4.257741 4.665082 6.008800 35 H 4.881466 5.286004 6.701820 6.299249 7.006586 36 H 1.085500 2.132662 4.487575 3.914679 4.948966 37 H 4.931525 3.482880 1.080120 2.213030 2.945843 38 H 6.298002 4.843436 2.718703 2.735254 2.162814 39 H 8.230948 6.870041 5.065433 4.654237 3.406310 40 H 6.949548 6.155360 5.899272 4.635135 3.406676 41 H 4.469087 3.733141 4.042999 2.677173 2.147306 42 H 2.751398 4.143584 6.477047 6.201659 7.348377 43 H 3.087505 4.117197 6.093031 6.141312 7.420395 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915380 13.234796 13.615344 12.741320 11.366261 33 H 11.059130 12.181238 12.161592 11.016043 9.766794 34 H 6.927166 8.206823 8.663637 7.961012 6.633962 35 H 8.110539 8.966437 8.854977 7.865202 6.878515 36 H 6.272568 7.336761 7.316366 6.227190 4.935561 37 H 2.908944 4.244448 5.283742 5.315020 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614906 9.729820 9.748703 8.658153 7.388892 43 H 8.522239 9.738192 9.983097 9.070119 7.753257 31 32 33 34 35 31 C 0.000000 32 H 15.027806 0.000000 33 H 13.451913 4.168890 0.000000 34 H 10.059761 5.528436 6.130677 0.000000 35 H 9.979571 7.858341 7.020287 4.186047 0.000000 36 H 8.635561 6.863317 4.858875 3.969628 5.129976 37 H 6.625992 9.746438 9.768507 4.952067 7.499017 38 H 4.586306 11.770605 11.274543 6.811238 8.469460 39 H 2.674192 14.048486 13.162285 8.984350 9.874845 40 H 2.674183 13.215450 11.196614 8.582974 8.040524 41 H 4.599892 10.737922 8.881051 6.244621 6.212919 42 H 11.057338 5.194255 2.568149 4.799902 6.247841 43 H 11.345565 4.809567 3.514787 4.755978 7.299747 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625619 2.241452 0.000000 39 H 8.337753 4.694553 2.459380 0.000000 40 H 6.546616 6.338037 4.959174 4.301958 0.000000 41 H 4.127724 4.792351 4.296570 4.958215 2.482336 42 H 2.485851 7.482593 8.848788 10.700300 8.921466 43 H 3.241840 6.968930 8.558080 10.611113 9.505102 41 42 43 41 H 0.000000 42 H 6.566566 0.000000 43 H 7.119024 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277577 0.0637769 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3788826397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000023 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2025 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3112 2928. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000000086 -0.000001034 2 9 0.000000057 0.000001427 -0.000000094 3 9 0.000000168 0.000001222 0.000000972 4 8 0.000000113 0.000001076 -0.000000830 5 1 0.000000134 0.000001288 -0.000000807 6 7 0.000000537 0.000002534 0.000000066 7 7 0.000000149 0.000001876 -0.000000694 8 7 0.000000185 0.000001804 -0.000000103 9 7 0.000000081 -0.000000682 -0.000000216 10 7 -0.000000419 -0.000003776 0.000000672 11 6 0.000000345 0.000002458 -0.000000352 12 6 0.000000248 0.000001970 0.000000229 13 6 0.000000000 0.000001026 0.000000193 14 6 -0.000000103 0.000000258 -0.000000190 15 6 0.000000464 0.000000965 0.000000525 16 6 -0.000000008 0.000001162 -0.000000165 17 6 0.000000491 0.000001097 0.000000312 18 6 0.000000037 0.000001490 0.000000814 19 6 -0.000000037 0.000001276 0.000001116 20 6 0.000000608 0.000000918 0.000000865 21 6 -0.000000154 0.000000377 -0.000000232 22 6 -0.000000017 -0.000000093 -0.000000277 23 6 -0.000000308 -0.000000950 -0.000001029 24 6 -0.000000183 -0.000001069 -0.000000290 25 6 -0.000000286 -0.000001631 -0.000000152 26 6 -0.000000371 -0.000002134 -0.000000656 27 6 -0.000000459 -0.000002569 -0.000000305 28 6 -0.000000337 -0.000002863 0.000000148 29 6 -0.000000174 -0.000002177 0.000000609 30 6 -0.000000173 -0.000001773 0.000000439 31 6 -0.000000446 -0.000003151 0.000000590 32 1 0.000000397 0.000002836 -0.000000694 33 1 0.000000253 0.000001849 0.000000818 34 1 0.000000132 0.000001085 -0.000000639 35 1 0.000000315 0.000001076 0.000001107 36 1 0.000000010 -0.000000047 0.000000480 37 1 -0.000000267 -0.000001105 -0.000001401 38 1 -0.000000344 -0.000001881 -0.000001048 39 1 -0.000000451 -0.000002890 -0.000000673 40 1 -0.000000223 -0.000002452 0.000001123 41 1 -0.000000116 -0.000001434 0.000000709 42 1 0.000000096 0.000000876 0.000000420 43 1 0.000000153 0.000000818 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003776 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000692 RMS 0.000000114 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 31 49 DE= -2.96D-11 DEPred=-6.80D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00006 0.00172 0.00228 0.00327 0.00838 Eigenvalues --- 0.01229 0.01501 0.01526 0.01703 0.01787 Eigenvalues --- 0.01808 0.01909 0.01957 0.02018 0.02083 Eigenvalues --- 0.02099 0.02145 0.02165 0.02173 0.02190 Eigenvalues --- 0.02205 0.02222 0.02242 0.02276 0.02385 Eigenvalues --- 0.02470 0.02513 0.02539 0.02616 0.02653 Eigenvalues --- 0.02832 0.03362 0.04377 0.05102 0.05768 Eigenvalues --- 0.05821 0.06112 0.06647 0.06765 0.07278 Eigenvalues --- 0.08078 0.08710 0.09184 0.10276 0.12572 Eigenvalues --- 0.13022 0.14667 0.15830 0.15892 0.15998 Eigenvalues --- 0.16002 0.16010 0.16022 0.16084 0.16164 Eigenvalues --- 0.16424 0.17120 0.18012 0.19679 0.20846 Eigenvalues --- 0.22003 0.22650 0.22834 0.22896 0.23832 Eigenvalues --- 0.23928 0.24182 0.24518 0.24811 0.24968 Eigenvalues --- 0.25413 0.26153 0.26865 0.27912 0.28635 Eigenvalues --- 0.30000 0.30069 0.30728 0.31969 0.32403 Eigenvalues --- 0.33278 0.34025 0.34371 0.34843 0.34999 Eigenvalues --- 0.35036 0.35271 0.35302 0.35349 0.35434 Eigenvalues --- 0.35474 0.35514 0.35574 0.35704 0.35956 Eigenvalues --- 0.36069 0.36609 0.38393 0.40211 0.42058 Eigenvalues --- 0.42505 0.43886 0.45783 0.45936 0.46633 Eigenvalues --- 0.47063 0.47849 0.47979 0.49315 0.50670 Eigenvalues --- 0.51321 0.51884 0.52181 0.52751 0.54241 Eigenvalues --- 0.55237 0.56720 0.58976 0.59302 0.63604 Eigenvalues --- 0.66052 0.69511 1.29927 Eigenvalue 1 is 6.08D-05 Eigenvector: D87 D88 D85 D86 D92 1 0.50231 0.49996 0.47688 0.47453 0.06227 D83 D90 D4 D76 D99 1 0.06159 0.05993 -0.05020 -0.04869 -0.04787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.31739932D-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: 0.25227 0.74773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74942 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 -0.00000 -0.00000 2.86573 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94950 -0.00000 -0.00000 0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 -0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 -0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 0.00000 2.74587 R29 2.54360 0.00000 -0.00000 0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R31 2.51841 0.00000 -0.00000 0.00000 -0.00000 2.51841 R32 2.79268 -0.00000 0.00000 -0.00000 -0.00000 2.79268 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58555 0.00000 0.00000 0.00000 0.00000 2.58555 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78776 0.00000 0.00000 -0.00000 0.00000 2.78776 R37 2.64829 0.00000 -0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 0.00000 0.00000 -0.00000 0.00000 2.64707 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 0.00000 -0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 0.00000 0.00000 0.00000 0.00000 2.71736 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 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 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0.00001 3.06688 D55 -2.48365 0.00000 0.00001 -0.00000 0.00001 -2.48364 D56 0.52045 -0.00000 0.00001 0.00000 0.00001 0.52046 D57 1.23014 -0.00000 0.00002 -0.00000 0.00002 1.23016 D58 -2.04894 -0.00000 0.00001 0.00000 0.00001 -2.04893 D59 -0.20630 -0.00000 0.00000 0.00000 0.00000 -0.20630 D60 -2.55839 -0.00000 0.00000 -0.00000 0.00000 -2.55839 D61 2.32198 -0.00000 0.00000 0.00000 0.00000 2.32198 D62 -0.03011 -0.00000 -0.00000 -0.00000 -0.00000 -0.03011 D63 3.13401 -0.00000 0.00000 -0.00000 0.00000 3.13401 D64 -0.20994 -0.00000 0.00000 0.00000 0.00000 -0.20994 D65 -0.02275 0.00000 0.00000 0.00000 0.00000 -0.02275 D66 2.91649 0.00000 0.00000 0.00000 0.00000 2.91649 D67 -2.83357 -0.00000 0.00000 0.00000 0.00000 -2.83356 D68 0.50842 0.00000 0.00001 0.00000 0.00001 0.50843 D69 0.50625 -0.00000 0.00000 0.00000 0.00000 0.50625 D70 -2.43494 0.00000 0.00000 0.00000 0.00000 -2.43494 D71 -0.27051 0.00000 -0.00000 -0.00000 -0.00000 -0.27051 D72 2.65563 -0.00000 -0.00000 0.00000 -0.00000 2.65563 D73 2.74633 -0.00000 -0.00001 0.00000 -0.00001 2.74632 D74 -0.25218 -0.00000 -0.00000 -0.00000 -0.00000 -0.25219 D75 -0.11336 -0.00000 -0.00002 -0.00001 -0.00003 -0.11339 D76 3.01501 -0.00000 -0.00002 -0.00001 -0.00003 3.01498 D77 1.20616 -0.00000 -0.00002 -0.00001 -0.00003 1.20613 D78 -1.94866 -0.00000 -0.00002 -0.00001 -0.00003 -1.94869 D79 -2.73058 -0.00000 -0.00001 -0.00001 -0.00002 -2.73060 D80 0.39779 -0.00000 -0.00001 -0.00001 -0.00002 0.39776 D81 0.00826 0.00000 0.00000 0.00000 0.00000 0.00826 D82 -3.13943 0.00000 0.00000 0.00000 0.00001 -3.13942 D83 -3.13209 -0.00000 -0.00000 -0.00000 -0.00000 -3.13209 D84 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D85 -3.05712 -0.00000 -0.00001 0.00000 -0.00001 -3.05712 D86 0.08578 -0.00000 -0.00001 -0.00000 -0.00001 0.08577 D87 0.09083 -0.00000 -0.00001 -0.00000 -0.00001 0.09082 D88 -3.04946 -0.00000 -0.00001 -0.00000 -0.00001 -3.04947 D89 -3.13528 -0.00000 -0.00000 -0.00000 -0.00000 -3.13529 D90 0.01216 -0.00000 -0.00000 -0.00000 -0.00000 0.01216 D91 0.00501 -0.00000 -0.00000 -0.00000 -0.00000 0.00501 D92 -3.13073 0.00000 -0.00000 0.00000 -0.00000 -3.13073 D93 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D94 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D96 3.13883 -0.00000 0.00000 -0.00000 0.00000 3.13883 D97 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13327 -0.00000 0.00000 -0.00000 -0.00000 3.13327 D100 -0.00551 -0.00000 0.00000 -0.00000 0.00000 -0.00551 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D103 3.13774 -0.00000 0.00000 -0.00000 0.00000 3.13774 D104 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D105 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.709750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645043 5.301662 7.296086 2 9 0 -1.111902 7.922479 3.842293 3 9 0 3.888870 9.620144 3.882933 4 8 0 3.114629 5.624690 4.903582 5 1 0 3.256930 5.387660 3.965534 6 7 0 5.257071 7.456350 0.950454 7 7 0 4.349964 6.052618 2.458218 8 7 0 4.951457 7.088104 3.082322 9 7 0 2.053986 7.542729 8.479277 10 7 0 -0.390100 9.412743 15.447126 11 6 0 4.556489 6.319407 1.181193 12 6 0 5.483796 7.914207 2.169982 13 6 0 4.939308 7.173492 4.534697 14 6 0 3.539393 6.927132 5.063149 15 6 0 2.419414 8.005675 4.927131 16 6 0 1.063404 7.509881 4.594749 17 6 0 0.117154 8.360955 4.154714 18 6 0 0.345961 9.792248 4.256760 19 6 0 1.633681 10.180349 4.202839 20 6 0 2.659088 9.344726 4.365082 21 6 0 3.074993 7.578014 6.296456 22 6 0 2.295454 6.918099 7.364533 23 6 0 1.007560 5.523165 8.871689 24 6 0 1.323164 6.765209 9.350991 25 6 0 0.953155 7.318318 10.667592 26 6 0 0.298480 6.535069 11.627737 27 6 0 -0.050241 7.068870 12.857954 28 6 0 0.258147 8.404328 13.144509 29 6 0 0.915301 9.196444 12.196912 30 6 0 1.258345 8.651927 10.968422 31 6 0 -0.100962 8.962867 14.419975 32 1 0 4.188730 5.671970 0.398417 33 1 0 6.011352 8.818173 2.437804 34 1 0 0.834110 6.459082 4.721700 35 1 0 -0.485223 10.428327 4.556000 36 1 0 3.702298 8.371886 6.689604 37 1 0 0.442891 4.734787 9.347364 38 1 0 0.061354 5.497357 11.420292 39 1 0 -0.556382 6.459275 13.597829 40 1 0 1.151887 10.229517 12.425678 41 1 0 1.766772 9.255959 10.226566 42 1 0 5.325784 8.148497 4.820430 43 1 0 5.584396 6.391607 4.944424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137909 0.000000 3 F 5.944212 5.281235 0.000000 4 O 2.826324 4.926432 4.195810 0.000000 5 H 3.701101 5.052444 4.280198 0.977940 0.000000 6 N 7.612915 7.010267 3.892739 4.855127 4.167824 7 N 5.593344 5.936668 3.869065 2.772900 1.977092 8 N 5.646198 6.167500 2.860296 2.971953 2.557928 9 N 2.567014 5.627493 5.367386 4.193976 5.144441 10 N 9.353195 11.722373 12.332200 11.738773 12.701538 11 C 6.848667 6.463896 4.317405 4.051885 3.210851 12 C 6.916528 6.804405 2.896241 4.281052 3.816593 13 C 4.688411 6.136575 2.741226 2.421635 2.518638 14 C 3.349138 4.910779 2.960973 1.379217 1.911679 15 C 3.677402 3.695130 2.419951 2.480518 2.912062 16 C 3.537196 2.338458 3.597659 2.803007 3.116295 17 C 4.643484 1.341807 3.985633 4.127083 4.328334 18 C 5.575884 2.406904 3.566732 5.045042 5.287623 19 C 5.776668 3.572982 2.345644 4.841309 5.065680 20 C 5.095630 4.064046 1.349328 3.786313 4.021869 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002502 4.686316 2.898316 3.849659 23 C 1.714051 5.961849 7.069290 4.493987 5.398924 24 C 2.543267 6.133072 6.680805 4.928446 5.885596 25 C 3.989068 7.156408 7.742636 6.384682 7.345230 26 C 4.700822 8.032884 9.076926 7.346683 8.293270 27 C 6.077120 9.117999 10.128010 8.681826 9.635299 28 C 6.764175 9.414905 10.021833 9.154166 10.116647 29 C 6.302377 8.690926 8.839903 8.413509 9.367265 30 C 4.985967 7.545322 7.619794 7.027961 7.980615 31 C 8.197729 10.676692 11.286276 10.585140 11.547852 32 H 7.361067 6.709826 5.274452 4.631677 3.697757 33 H 7.418451 7.315437 2.690072 4.966830 4.657169 34 H 2.936784 2.588793 4.475199 2.435172 2.754958 35 H 6.191026 2.679809 4.498764 6.012876 6.305607 36 H 3.745183 5.611210 3.077394 3.329011 4.065035 37 H 2.444230 6.548631 8.099475 5.260924 6.108122 38 H 4.422154 8.042624 9.405266 7.197653 8.111544 39 H 6.774829 9.880286 11.141389 9.474323 10.414932 40 H 7.130195 9.171787 8.991157 9.035415 9.972403 41 H 4.923312 7.129087 6.699076 6.583084 7.508983 42 H 5.270787 6.515493 2.260391 3.356444 3.554325 43 H 4.715591 6.956915 3.798028 2.586421 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182323 6.614008 6.142406 0.000000 10 N 15.680291 14.229208 13.668378 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412798 12 C 1.322227 2.198675 1.340968 7.190884 14.595576 13 C 3.609402 2.432170 1.454933 4.901136 12.349006 14 C 4.488290 2.864867 2.437931 3.775623 11.377441 15 C 4.916098 3.692829 3.264429 3.600778 10.979231 16 C 5.556132 4.182088 4.193123 4.008976 11.113399 17 C 6.124079 5.111086 5.112794 4.808603 11.352627 18 C 6.364518 5.766423 5.468299 5.080092 11.220967 19 C 5.579170 5.240234 4.671741 5.041985 11.450716 20 C 4.687768 4.163313 3.463058 4.532101 11.494080 21 C 5.775466 4.322552 3.753902 2.410064 9.955293 22 C 7.085288 5.389062 5.041883 1.300433 8.874895 23 C 9.194646 7.251523 7.177751 2.308167 7.766508 24 C 9.301738 7.561721 7.250171 1.377869 6.863496 25 C 10.628524 8.974081 8.577630 2.459860 5.388404 26 C 11.808505 10.036302 9.745777 3.742991 4.831447 27 C 13.042479 11.337948 10.980907 4.881098 3.508996 28 C 13.212982 11.682051 11.180662 5.072650 2.595992 29 C 12.180383 10.794569 10.188788 4.225185 3.509237 30 C 10.852599 9.420089 8.847327 2.838874 4.832701 31 C 14.574159 13.090604 12.553248 6.477073 1.158028 32 H 2.151769 2.100874 3.128983 8.564880 16.168571 33 H 2.153070 3.226287 2.128831 7.333956 14.511188 34 H 5.897409 4.201166 4.476134 4.096557 11.191853 35 H 7.403145 6.850296 6.548763 5.492391 10.938788 36 H 6.016092 4.868583 4.027527 2.570480 9.722412 37 H 10.054419 8.028837 8.069450 3.351678 7.732027 38 H 11.851187 9.950842 9.796189 4.099231 5.634665 39 H 13.955160 12.179020 11.887287 5.847005 3.488627 40 H 12.498951 11.270512 10.564256 4.858672 3.489125 41 H 10.073085 8.790990 8.116775 2.463872 5.650745 42 H 3.931985 3.305296 2.070163 4.945582 12.132449 43 H 4.146398 2.796418 2.086418 5.126799 12.455064 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622904 1.516482 0.000000 15 C 4.630620 4.123188 2.682611 1.560804 0.000000 16 C 5.027051 5.057949 3.890938 2.586410 1.481570 17 C 5.719917 5.739303 4.980726 3.820056 2.454232 18 C 6.264845 5.854830 5.294712 4.365452 2.817880 19 C 5.707891 4.908288 4.480902 3.867207 2.423052 20 C 4.784333 3.852769 3.153162 2.665896 1.471870 21 C 5.472188 4.789901 2.596749 1.469817 1.577253 22 C 6.610931 6.175850 3.881129 2.616073 2.671913 23 C 8.507210 8.406345 6.082082 4.783960 4.869879 24 C 8.797655 8.378422 6.036546 4.829439 4.723458 25 C 10.196745 9.648377 7.315927 6.184775 5.964501 26 C 11.283060 10.873761 8.500359 7.331512 7.180472 27 C 12.574992 12.065360 9.704801 8.582806 8.359112 28 C 12.881909 12.165027 9.877099 8.846302 8.506192 29 C 11.953312 11.092999 8.887886 7.932605 7.518644 30 C 10.588119 9.788321 7.558312 6.561277 6.185703 31 C 14.280935 13.503761 11.239436 10.244345 9.868262 32 H 1.080351 3.137398 4.463938 4.874093 5.393135 33 H 3.152702 1.080370 2.872493 4.071739 4.445101 34 H 5.139145 5.499840 4.171092 2.766625 2.224262 35 H 7.327442 6.902396 6.326132 5.358461 3.800513 36 H 5.940110 4.879569 2.758617 2.181562 2.210478 37 H 9.280036 9.329215 7.023306 5.722692 5.843271 38 H 11.212545 10.991464 8.603214 7.386087 7.349370 39 H 13.428845 13.007547 10.623233 9.478134 9.296651 40 H 12.382194 11.371254 9.271000 8.415033 7.923403 41 H 9.910835 8.973579 6.840982 5.935192 5.483901 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166379 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063349 3.637685 2.650368 22 C 3.088665 4.138812 4.660420 4.590918 3.875236 23 C 4.716182 5.576354 6.321420 6.624164 6.135257 24 C 4.821187 5.567958 6.005754 6.185715 5.770432 25 C 6.076863 6.648576 6.898390 7.102631 6.836532 26 C 7.141309 7.694987 8.058709 8.378541 8.137125 27 C 8.349566 8.800221 9.030742 9.350289 9.200481 28 C 8.634052 8.991005 8.995895 9.219534 9.150257 29 C 7.788408 8.124779 7.982803 8.086368 8.024982 30 C 6.478115 6.914738 6.868711 6.946227 6.785731 31 C 10.000099 10.285206 10.206790 10.434612 10.433818 32 H 5.545700 6.157771 6.828644 6.428637 5.618129 33 H 5.553938 6.156168 6.029435 4.912726 3.902478 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381913 3.705902 2.727289 37 H 5.538369 6.341831 7.176459 7.585398 7.140463 38 H 7.186264 7.809733 8.357229 8.746099 8.445499 39 H 9.207764 9.656213 9.958840 10.339662 10.193561 40 H 8.290217 8.542309 8.220216 8.237089 8.247892 41 H 5.938087 6.355286 6.159943 6.095695 5.929680 42 H 4.315860 5.255297 5.274304 4.259280 2.957968 43 H 4.670350 5.864530 6.283187 5.523826 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723297 3.020356 2.507293 1.401413 27 C 7.285573 5.975173 4.404368 3.778524 2.422130 28 C 7.450721 6.306157 5.207659 4.267523 2.792413 29 C 6.488372 5.517932 4.955664 3.765173 2.422315 30 C 5.126477 4.131558 3.774697 2.485959 1.400768 31 C 8.831539 7.726781 6.621469 5.705474 4.230376 32 H 6.297640 7.325578 9.051978 9.463362 10.891986 33 H 5.004937 6.456845 8.791467 8.601507 9.775701 34 H 2.958618 3.054634 4.257749 4.665107 6.008834 35 H 4.881455 5.285993 6.701804 6.299257 7.006614 36 H 1.085500 2.132660 4.487574 3.914674 4.948958 37 H 4.931526 3.482881 1.080120 2.213031 2.945845 38 H 6.298004 4.843438 2.718704 2.735255 2.162814 39 H 8.230948 6.870041 5.065434 4.654237 3.406310 40 H 6.949545 6.155358 5.899273 4.635135 3.406676 41 H 4.469084 3.733139 4.042999 2.677173 2.147307 42 H 2.751393 4.143578 6.477045 6.201648 7.348359 43 H 3.087500 4.117191 6.093031 6.141296 7.420366 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915394 13.234812 13.615363 12.741340 11.366279 33 H 11.059130 12.181236 12.161586 11.016035 9.766789 34 H 6.927195 8.206860 8.663684 7.961064 6.634009 35 H 8.110556 8.966471 8.855036 7.865275 6.878575 36 H 6.272563 7.336753 7.316353 6.227174 4.935546 37 H 2.908947 4.244451 5.283745 5.315024 4.317034 38 H 1.084485 2.132834 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614892 9.729801 9.748675 8.658120 7.388863 43 H 8.522217 9.738161 9.983054 9.070069 7.753213 31 32 33 34 35 31 C 0.000000 32 H 15.027826 0.000000 33 H 13.451905 4.168890 0.000000 34 H 10.059813 5.528453 6.130688 0.000000 35 H 9.979641 7.858388 7.020316 4.186048 0.000000 36 H 8.635548 6.863322 4.858879 3.969631 5.129966 37 H 6.625996 9.746449 9.768512 4.952072 7.498997 38 H 4.586306 11.770618 11.274546 6.811255 8.469457 39 H 2.674192 14.048502 13.162283 8.984383 9.874873 40 H 2.674183 13.215470 11.196603 8.583032 8.040616 41 H 4.599892 10.737941 8.881044 6.244672 6.212991 42 H 11.057307 5.194254 2.568147 4.799897 6.247828 43 H 11.345516 4.809567 3.514777 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625617 2.241453 0.000000 39 H 8.337746 4.694556 2.459380 0.000000 40 H 6.546598 6.338040 4.959174 4.301958 0.000000 41 H 4.127705 4.792354 4.296570 4.958215 2.482336 42 H 2.485843 7.482593 8.848782 10.700284 8.921427 43 H 3.241828 6.968932 8.558069 10.611086 9.505044 41 42 43 41 H 0.000000 42 H 6.566532 0.000000 43 H 7.118974 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277557 0.0637767 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3773609376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000029 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2093 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3183 1147. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000097 -0.000000132 -0.000001081 2 9 0.000000260 0.000001526 -0.000000030 3 9 0.000000192 0.000001301 0.000000996 4 8 0.000000018 0.000000781 -0.000000765 5 1 0.000000123 0.000001287 -0.000000926 6 7 0.000000262 0.000002552 0.000000184 7 7 0.000000252 0.000001938 -0.000000490 8 7 0.000000310 0.000001485 0.000000062 9 7 -0.000000167 -0.000000631 -0.000000029 10 7 -0.000000486 -0.000003676 0.000000663 11 6 0.000000376 0.000002607 -0.000000521 12 6 0.000000222 0.000002005 0.000000210 13 6 0.000000241 0.000000954 -0.000000130 14 6 0.000000078 0.000000809 -0.000000227 15 6 0.000000109 0.000000976 0.000000120 16 6 0.000000187 0.000001057 -0.000000097 17 6 0.000000076 0.000001154 0.000000235 18 6 0.000000202 0.000001354 0.000000779 19 6 0.000000425 0.000001112 0.000001199 20 6 0.000000167 0.000001148 0.000000872 21 6 0.000000021 0.000000285 0.000000073 22 6 -0.000000023 -0.000000319 -0.000000259 23 6 -0.000000144 -0.000000870 -0.000001019 24 6 -0.000000134 -0.000001066 -0.000000427 25 6 -0.000000207 -0.000001636 -0.000000217 26 6 -0.000000339 -0.000002039 -0.000000494 27 6 -0.000000368 -0.000002718 -0.000000432 28 6 -0.000000345 -0.000002611 0.000000286 29 6 -0.000000264 -0.000002341 0.000000561 30 6 -0.000000212 -0.000001697 0.000000434 31 6 -0.000000424 -0.000003337 0.000000470 32 1 0.000000310 0.000002816 -0.000000711 33 1 0.000000352 0.000001853 0.000000790 34 1 0.000000083 0.000001013 -0.000000574 35 1 0.000000182 0.000001126 0.000001111 36 1 0.000000026 0.000000051 0.000000456 37 1 -0.000000220 -0.000000978 -0.000001365 38 1 -0.000000344 -0.000001947 -0.000001057 39 1 -0.000000442 -0.000002885 -0.000000663 40 1 -0.000000266 -0.000002402 0.000001122 41 1 -0.000000174 -0.000001497 0.000000736 42 1 0.000000156 0.000000820 0.000000453 43 1 0.000000027 0.000000772 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001088 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 0.000000048 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 31 50 DE= 3.77D-11 DEPred=-5.71D-11 R=-6.61D-01 Trust test=-6.61D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00020 0.00078 0.00305 0.00354 0.00817 Eigenvalues --- 0.01287 0.01511 0.01525 0.01702 0.01787 Eigenvalues --- 0.01818 0.01907 0.01956 0.01994 0.02084 Eigenvalues --- 0.02102 0.02147 0.02157 0.02170 0.02189 Eigenvalues --- 0.02206 0.02213 0.02242 0.02243 0.02388 Eigenvalues --- 0.02457 0.02513 0.02544 0.02624 0.02645 Eigenvalues --- 0.02862 0.03277 0.04324 0.05118 0.05761 Eigenvalues --- 0.05819 0.06029 0.06630 0.06727 0.07278 Eigenvalues --- 0.08257 0.08626 0.09171 0.10017 0.12713 Eigenvalues --- 0.13278 0.14428 0.15814 0.15865 0.15991 Eigenvalues --- 0.16001 0.16006 0.16015 0.16025 0.16146 Eigenvalues --- 0.16370 0.17015 0.17949 0.19650 0.20892 Eigenvalues --- 0.21996 0.22397 0.22746 0.22904 0.23872 Eigenvalues --- 0.23953 0.24182 0.24491 0.24709 0.24989 Eigenvalues --- 0.25480 0.26082 0.26849 0.27851 0.28815 Eigenvalues --- 0.29856 0.30264 0.30756 0.31999 0.32424 Eigenvalues --- 0.33349 0.33658 0.34353 0.34863 0.34989 Eigenvalues --- 0.35038 0.35273 0.35317 0.35352 0.35434 Eigenvalues --- 0.35494 0.35512 0.35570 0.35698 0.35959 Eigenvalues --- 0.36063 0.36591 0.38573 0.40184 0.42056 Eigenvalues --- 0.42503 0.44031 0.45784 0.45856 0.46586 Eigenvalues --- 0.46890 0.47902 0.48339 0.49268 0.50231 Eigenvalues --- 0.50417 0.51910 0.52302 0.52614 0.53931 Eigenvalues --- 0.55189 0.56524 0.57630 0.58979 0.61957 Eigenvalues --- 0.64779 0.68255 1.29853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.21416752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76610 0.23390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86573 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 -0.00000 0.00000 2.94949 R22 2.77755 0.00000 -0.00000 0.00000 -0.00000 2.77755 R23 2.79976 0.00000 -0.00000 0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 0.00000 2.98058 R26 2.54472 0.00000 0.00000 -0.00000 0.00000 2.54472 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 -0.00000 0.00000 0.00000 2.74587 R29 2.54360 0.00000 0.00000 -0.00000 0.00000 2.54360 R30 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R31 2.51841 -0.00000 0.00000 -0.00000 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3.06688 D55 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D56 0.52046 -0.00000 -0.00000 0.00000 -0.00000 0.52046 D57 1.23016 0.00000 -0.00000 0.00001 0.00000 1.23016 D58 -2.04893 0.00000 -0.00000 0.00000 0.00000 -2.04893 D59 -0.20630 0.00000 -0.00000 0.00000 0.00000 -0.20630 D60 -2.55839 0.00000 -0.00000 0.00000 0.00000 -2.55839 D61 2.32198 0.00000 -0.00000 -0.00000 -0.00000 2.32198 D62 -0.03011 0.00000 0.00000 -0.00000 0.00000 -0.03011 D63 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D64 -0.20994 0.00000 -0.00000 0.00000 0.00000 -0.20994 D65 -0.02275 -0.00000 -0.00000 -0.00000 -0.00000 -0.02275 D66 2.91649 0.00000 -0.00000 0.00000 -0.00000 2.91649 D67 -2.83356 -0.00000 -0.00000 -0.00000 -0.00000 -2.83357 D68 0.50843 0.00000 -0.00000 0.00000 -0.00000 0.50843 D69 0.50625 -0.00000 -0.00000 -0.00000 -0.00000 0.50625 D70 -2.43494 -0.00000 -0.00000 0.00000 -0.00000 -2.43494 D71 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D72 2.65563 -0.00000 0.00000 -0.00000 0.00000 2.65563 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0.00000 0.00000 0.00501 D92 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D93 3.13642 -0.00000 -0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00390 -0.00000 -0.00000 -0.00000 -0.00000 -0.00390 D96 3.13883 0.00000 -0.00000 0.00000 0.00000 3.13883 D97 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D98 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D99 3.13327 0.00000 0.00000 0.00000 0.00000 3.13327 D100 -0.00551 0.00000 -0.00000 0.00000 -0.00000 -0.00551 D101 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D103 3.13774 0.00000 -0.00000 0.00000 0.00000 3.13774 D104 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.535900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645064 5.301653 7.296092 2 9 0 -1.111900 7.922492 3.842317 3 9 0 3.888878 9.620142 3.882937 4 8 0 3.114631 5.624688 4.903579 5 1 0 3.256928 5.387659 3.965531 6 7 0 5.257049 7.456354 0.950445 7 7 0 4.349957 6.052615 2.458212 8 7 0 4.951454 7.088100 3.082314 9 7 0 2.053995 7.542726 8.479278 10 7 0 -0.390136 9.412754 15.447108 11 6 0 4.556470 6.319409 1.181185 12 6 0 5.483784 7.914206 2.169972 13 6 0 4.939312 7.173485 4.534689 14 6 0 3.539399 6.927128 5.063147 15 6 0 2.419422 8.005675 4.927137 16 6 0 1.063409 7.509886 4.594761 17 6 0 0.117159 8.360964 4.154733 18 6 0 0.345971 9.792257 4.256781 19 6 0 1.633693 10.180353 4.202856 20 6 0 2.659098 9.344727 4.365092 21 6 0 3.075006 7.578009 6.296458 22 6 0 2.295468 6.918093 7.364536 23 6 0 1.007578 5.523158 8.871693 24 6 0 1.323175 6.765204 9.350992 25 6 0 0.953159 7.318317 10.667590 26 6 0 0.298487 6.535065 11.627738 27 6 0 -0.050242 7.068870 12.857950 28 6 0 0.258132 8.404332 13.144500 29 6 0 0.915282 9.196450 12.196901 30 6 0 1.258336 8.651929 10.968415 31 6 0 -0.100988 8.962875 14.419961 32 1 0 4.188705 5.671974 0.398411 33 1 0 6.011342 8.818172 2.437793 34 1 0 0.834112 6.459087 4.721711 35 1 0 -0.485210 10.428336 4.556027 36 1 0 3.702315 8.371878 6.689606 37 1 0 0.442910 4.734779 9.347370 38 1 0 0.061371 5.497351 11.420296 39 1 0 -0.556381 6.459274 13.597826 40 1 0 1.151858 10.229526 12.425663 41 1 0 1.766759 9.255962 10.226558 42 1 0 5.325793 8.148488 4.820423 43 1 0 5.584399 6.391597 4.944412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137918 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826322 4.926433 4.195810 0.000000 5 H 3.701100 5.052447 4.280198 0.977940 0.000000 6 N 7.612911 7.010259 3.892735 4.855124 4.167821 7 N 5.593342 5.936671 3.869068 2.772900 1.977091 8 N 5.646196 6.167501 2.860298 2.971952 2.557926 9 N 2.567014 5.627479 5.367384 4.193976 5.144441 10 N 9.353194 11.722329 12.332195 11.738774 12.701538 11 C 6.848664 6.463894 4.317404 4.051883 3.210849 12 C 6.916525 6.804400 2.896237 4.281050 3.816590 13 C 4.688409 6.136576 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480517 2.912063 16 C 3.537203 2.338458 3.597659 2.803007 3.116296 17 C 4.643491 1.341807 3.985632 4.127083 4.328336 18 C 5.575892 2.406904 3.566732 5.045042 5.287625 19 C 5.776673 3.572982 2.345644 4.841309 5.065682 20 C 5.095633 4.064046 1.349328 3.786313 4.021870 21 C 2.868065 4.865352 3.264626 2.399405 3.203740 22 C 1.743728 5.002499 4.686316 2.898315 3.849658 23 C 1.714051 5.961847 7.069290 4.493985 5.398922 24 C 2.543267 6.133058 6.680804 4.928445 5.885595 25 C 3.989068 7.156385 7.742634 6.384682 7.345229 26 C 4.700822 8.032865 9.076924 7.346683 8.293270 27 C 6.077120 9.117973 10.128007 8.681826 9.635298 28 C 6.764175 9.414869 10.021829 9.154166 10.116647 29 C 6.302377 8.690886 8.839898 8.413510 9.367265 30 C 4.985967 7.545288 7.619790 7.027962 7.980615 31 C 8.197728 10.676651 11.286271 10.585141 11.547851 32 H 7.361063 6.709824 5.274452 4.631675 3.697755 33 H 7.418447 7.315430 2.690065 4.966828 4.657167 34 H 2.936790 2.588793 4.475199 2.435172 2.754959 35 H 6.191034 2.679809 4.498764 6.012876 6.305609 36 H 3.745182 5.611209 3.077395 3.329011 4.065036 37 H 2.444230 6.548630 8.099475 5.260922 6.108121 38 H 4.422153 8.042614 9.405265 7.197653 8.111543 39 H 6.774828 9.880261 11.141387 9.474323 10.414931 40 H 7.130195 9.171741 8.991151 9.035416 9.972403 41 H 4.923312 7.129050 6.699071 6.583085 7.508983 42 H 5.270785 6.515494 2.260393 3.356444 3.554324 43 H 4.715585 6.956915 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142407 0.000000 10 N 15.680288 14.229210 13.668384 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412795 12 C 1.322227 2.198675 1.340968 7.190883 14.595578 13 C 3.609402 2.432169 1.454933 4.901140 12.349017 14 C 4.488288 2.864867 2.437931 3.775624 11.377443 15 C 4.916093 3.692831 3.264430 3.600773 10.979220 16 C 5.556125 4.182090 4.193124 4.008966 11.113376 17 C 6.124072 5.111090 5.112795 4.808590 11.352592 18 C 6.364511 5.766426 5.468300 5.080080 11.220931 19 C 5.579164 5.240238 4.671743 5.041975 11.450689 20 C 4.687763 4.163316 3.463060 4.532095 11.494065 21 C 5.775463 4.322553 3.753903 2.410064 9.955294 22 C 7.085285 5.389062 5.041883 1.300433 8.874895 23 C 9.194641 7.251521 7.177751 2.308167 7.766508 24 C 9.301734 7.561720 7.250172 1.377869 6.863496 25 C 10.628521 8.974081 8.577632 2.459860 5.388404 26 C 11.808501 10.036302 9.745779 3.742992 4.831447 27 C 13.042476 11.337949 10.980910 4.881099 3.508996 28 C 13.212979 11.682052 11.180667 5.072650 2.595991 29 C 12.180380 10.794571 10.188794 4.225185 3.509237 30 C 10.852596 9.420091 8.847331 2.838875 4.832701 31 C 14.574157 13.090606 12.553254 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564877 16.168565 33 H 2.153070 3.226287 2.128831 7.333955 14.511193 34 H 5.897403 4.201168 4.476134 4.096547 11.191831 35 H 7.403137 6.850299 6.548765 5.492378 10.938743 36 H 6.016091 4.868585 4.027529 2.570482 9.722418 37 H 10.054415 8.028836 8.069449 3.351678 7.732025 38 H 11.851184 9.950841 9.796190 4.099231 5.634665 39 H 13.955157 12.179020 11.887290 5.847005 3.488628 40 H 12.498949 11.270515 10.564263 4.858673 3.489124 41 H 10.073083 8.790992 8.116781 2.463873 5.650745 42 H 3.931985 3.305296 2.070163 4.945587 12.132462 43 H 4.146401 2.796417 2.086419 5.126805 12.455082 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630618 4.123183 2.682611 1.560805 0.000000 16 C 5.027048 5.057943 3.890938 2.586410 1.481570 17 C 5.719914 5.739297 4.980727 3.820056 2.454232 18 C 6.264844 5.854825 5.294713 4.365452 2.817881 19 C 5.707890 4.908283 4.480903 3.867207 2.423051 20 C 4.784332 3.852765 3.153163 2.665895 1.471870 21 C 5.472187 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671912 23 C 8.507207 8.406343 6.082082 4.783960 4.869878 24 C 8.797652 8.378420 6.036549 4.829439 4.723454 25 C 10.196742 9.648376 7.315933 6.184776 5.964494 26 C 11.283058 10.873760 8.500363 7.331512 7.180467 27 C 12.574989 12.065360 9.704807 8.582807 8.359105 28 C 12.881906 12.165028 9.877108 8.846304 8.506183 29 C 11.953310 11.093001 8.887896 7.932607 7.518634 30 C 10.588117 9.788322 7.558321 6.561279 6.185694 31 C 14.280932 13.503763 11.239446 10.244347 9.868252 32 H 1.080351 3.137398 4.463938 4.874092 5.393133 33 H 3.152702 1.080370 2.872493 4.071736 4.445096 34 H 5.139142 5.499835 4.171092 2.766626 2.224262 35 H 7.327440 6.902391 6.326133 5.358462 3.800513 36 H 5.940110 4.879568 2.758618 2.181562 2.210478 37 H 9.280033 9.329213 7.023305 5.722692 5.843271 38 H 11.212542 10.991462 8.603216 7.386087 7.349368 39 H 13.428842 13.007547 10.623239 9.478135 9.296645 40 H 12.382192 11.371257 9.271012 8.415036 7.923391 41 H 9.910833 8.973581 6.840992 5.935194 5.483890 42 H 4.145050 2.665472 1.087033 2.177577 2.911834 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063349 3.637684 2.650368 22 C 3.088663 4.138809 4.660418 4.590916 3.875235 23 C 4.716180 5.576352 6.321419 6.624162 6.135256 24 C 4.821179 5.567947 6.005744 6.185707 5.770427 25 C 6.076850 6.648558 6.898371 7.102617 6.836523 26 C 7.141298 7.694971 8.058694 8.378529 8.137119 27 C 8.349551 8.800200 9.030721 9.350273 9.200472 28 C 8.634033 8.990976 8.995865 9.219512 9.150245 29 C 7.788387 8.124746 7.982769 8.086342 8.024968 30 C 6.478096 6.914710 6.868682 6.946204 6.785719 31 C 10.000077 10.285173 10.206756 10.434587 10.433805 32 H 5.545697 6.157769 6.828642 6.428637 5.618129 33 H 5.553932 6.156161 6.029427 4.912719 3.902472 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705901 2.727288 37 H 5.538369 6.341830 7.176459 7.585397 7.140462 38 H 7.186258 7.809725 8.357222 8.746093 8.445495 39 H 9.207751 9.656194 9.958822 10.339647 10.193553 40 H 8.290192 8.542272 8.220176 8.237058 8.247875 41 H 5.938065 6.355255 6.159910 6.095670 5.929665 42 H 4.315861 5.255298 5.274306 4.259281 2.957969 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539843 1.475220 0.000000 26 C 6.100765 4.723297 3.020356 2.507293 1.401414 27 C 7.285573 5.975173 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488373 5.517932 4.955663 3.765173 2.422315 30 C 5.126478 4.131559 3.774696 2.485959 1.400768 31 C 8.831540 7.726782 6.621469 5.705474 4.230376 32 H 6.297639 7.325576 9.051974 9.463357 10.891981 33 H 5.004935 6.456843 8.791464 8.601507 9.775702 34 H 2.958618 3.054631 4.257747 4.665098 6.008821 35 H 4.881455 5.285991 6.701803 6.299245 7.006593 36 H 1.085500 2.132661 4.487574 3.914676 4.948961 37 H 4.931526 3.482881 1.080120 2.213031 2.945845 38 H 6.298003 4.843437 2.718704 2.735255 2.162814 39 H 8.230949 6.870041 5.065433 4.654237 3.406310 40 H 6.949546 6.155359 5.899273 4.635135 3.406676 41 H 4.469085 3.733140 4.042999 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201652 7.348366 43 H 3.087500 4.117192 6.093030 6.141300 7.420375 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234807 13.615357 12.741334 11.366274 33 H 11.059131 12.181237 12.161589 11.016039 9.766792 34 H 6.927184 8.206846 8.663665 7.961043 6.633991 35 H 8.110539 8.966446 8.855000 7.865233 6.878539 36 H 6.272565 7.336756 7.316358 6.227180 4.935552 37 H 2.908946 4.244450 5.283744 5.315023 4.317033 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614898 9.729809 9.748687 8.658133 7.388875 43 H 8.522223 9.738171 9.983069 9.070086 7.753228 31 32 33 34 35 31 C 0.000000 32 H 15.027820 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059792 5.528450 6.130683 0.000000 35 H 9.979600 7.858386 7.020309 4.186048 0.000000 36 H 8.635553 6.863322 4.858878 3.969631 5.129965 37 H 6.625994 9.746444 9.768510 4.952070 7.498998 38 H 4.586306 11.770613 11.274545 6.811249 8.469449 39 H 2.674192 14.048496 13.162284 8.984370 9.874850 40 H 2.674183 13.215465 11.196609 8.583009 8.040566 41 H 4.599892 10.737936 8.881048 6.244652 6.212951 42 H 11.057319 5.194255 2.568147 4.799898 6.247830 43 H 11.345533 4.809568 3.514781 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625618 2.241453 0.000000 39 H 8.337749 4.694555 2.459380 0.000000 40 H 6.546605 6.338039 4.959174 4.301958 0.000000 41 H 4.127713 4.792353 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848785 10.700291 8.921442 43 H 3.241829 6.968930 8.558072 10.611095 9.505064 41 42 43 41 H 0.000000 42 H 6.566546 0.000000 43 H 7.118991 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277564 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3778686507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000009 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2072 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3312 325. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000133 -0.000000218 -0.000001085 2 9 0.000000259 0.000001470 -0.000000045 3 9 0.000000362 0.000001315 0.000000997 4 8 0.000000074 0.000000894 -0.000000764 5 1 0.000000126 0.000001271 -0.000000940 6 7 0.000000471 0.000002558 0.000000149 7 7 0.000000143 0.000001895 -0.000000561 8 7 0.000000188 0.000001655 -0.000000063 9 7 -0.000000063 -0.000000730 0.000000053 10 7 -0.000000424 -0.000003738 0.000000701 11 6 0.000000314 0.000002461 -0.000000346 12 6 0.000000300 0.000002004 0.000000291 13 6 0.000000099 0.000000972 -0.000000024 14 6 0.000000076 0.000000717 -0.000000224 15 6 0.000000191 0.000000841 0.000000283 16 6 0.000000075 0.000001066 -0.000000104 17 6 0.000000154 0.000001334 0.000000169 18 6 0.000000352 0.000001246 0.000000906 19 6 0.000000098 0.000001170 0.000001089 20 6 0.000000104 0.000001190 0.000000810 21 6 0.000000034 0.000000234 -0.000000022 22 6 -0.000000101 -0.000000173 -0.000000226 23 6 -0.000000175 -0.000000798 -0.000001012 24 6 -0.000000174 -0.000001027 -0.000000459 25 6 -0.000000256 -0.000001644 -0.000000218 26 6 -0.000000327 -0.000002028 -0.000000600 27 6 -0.000000366 -0.000002445 -0.000000329 28 6 -0.000000366 -0.000002712 0.000000321 29 6 -0.000000300 -0.000002378 0.000000727 30 6 -0.000000220 -0.000001779 0.000000428 31 6 -0.000000398 -0.000003317 0.000000290 32 1 0.000000349 0.000002837 -0.000000732 33 1 0.000000303 0.000001868 0.000000780 34 1 0.000000100 0.000000992 -0.000000578 35 1 0.000000247 0.000001120 0.000001083 36 1 0.000000051 0.000000061 0.000000460 37 1 -0.000000239 -0.000001033 -0.000001376 38 1 -0.000000354 -0.000001948 -0.000001075 39 1 -0.000000442 -0.000002889 -0.000000683 40 1 -0.000000230 -0.000002446 0.000001115 41 1 -0.000000133 -0.000001468 0.000000707 42 1 0.000000142 0.000000842 0.000000442 43 1 0.000000089 0.000000759 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000048 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 51 DE= -3.59D-11 DEPred=-9.54D-12 R= 3.77D+00 Trust test= 3.77D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 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 --- 0.00015 0.00175 0.00243 0.00323 0.00787 Eigenvalues --- 0.01232 0.01508 0.01530 0.01705 0.01768 Eigenvalues --- 0.01808 0.01908 0.01962 0.02006 0.02083 Eigenvalues --- 0.02099 0.02146 0.02164 0.02171 0.02189 Eigenvalues --- 0.02205 0.02221 0.02244 0.02256 0.02385 Eigenvalues --- 0.02467 0.02512 0.02537 0.02610 0.02647 Eigenvalues --- 0.02828 0.03345 0.04388 0.05123 0.05761 Eigenvalues --- 0.05824 0.06095 0.06652 0.06749 0.07304 Eigenvalues --- 0.08091 0.08665 0.09174 0.09997 0.12600 Eigenvalues --- 0.13085 0.14382 0.15829 0.15924 0.15997 Eigenvalues --- 0.16002 0.16011 0.16024 0.16068 0.16155 Eigenvalues --- 0.16354 0.17074 0.18004 0.19663 0.20890 Eigenvalues --- 0.22014 0.22427 0.22818 0.22912 0.23876 Eigenvalues --- 0.23981 0.24196 0.24500 0.24778 0.24968 Eigenvalues --- 0.25484 0.26110 0.26985 0.27956 0.28726 Eigenvalues --- 0.29899 0.30261 0.30941 0.32077 0.32392 Eigenvalues --- 0.33350 0.34107 0.34380 0.34848 0.34975 Eigenvalues --- 0.35039 0.35273 0.35302 0.35328 0.35434 Eigenvalues --- 0.35484 0.35523 0.35582 0.35695 0.35959 Eigenvalues --- 0.36073 0.36603 0.38664 0.40243 0.42063 Eigenvalues --- 0.42506 0.43992 0.45783 0.45960 0.46580 Eigenvalues --- 0.46898 0.47909 0.48269 0.49299 0.50759 Eigenvalues --- 0.50947 0.51880 0.52226 0.52881 0.53998 Eigenvalues --- 0.55323 0.56795 0.58120 0.58929 0.62730 Eigenvalues --- 0.64934 0.68266 1.29923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.52249883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44559 0.55441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05420 0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94949 -0.00000 -0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 0.00000 0.00000 -0.00000 0.00000 2.78143 R25 2.98058 0.00000 -0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 -0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 -0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.01216 D91 0.00501 -0.00000 -0.00000 -0.00000 -0.00000 0.00501 D92 -3.13073 0.00000 0.00000 -0.00000 -0.00000 -3.13073 D93 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D94 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D96 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D99 3.13327 -0.00000 -0.00000 0.00000 -0.00000 3.13327 D100 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D101 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D103 3.13774 -0.00000 -0.00000 0.00000 0.00000 3.13774 D104 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D105 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D106 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.758720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645052 5.301659 7.296089 2 9 0 -1.111899 7.922483 3.842298 3 9 0 3.888876 9.620144 3.882939 4 8 0 3.114629 5.624690 4.903582 5 1 0 3.256929 5.387660 3.965534 6 7 0 5.257060 7.456353 0.950450 7 7 0 4.349958 6.052618 2.458216 8 7 0 4.951455 7.088102 3.082319 9 7 0 2.053990 7.542729 8.479278 10 7 0 -0.390115 9.412746 15.447120 11 6 0 4.556477 6.319410 1.181190 12 6 0 5.483791 7.914207 2.169978 13 6 0 4.939310 7.173488 4.534694 14 6 0 3.539396 6.927130 5.063149 15 6 0 2.419417 8.005675 4.927134 16 6 0 1.063407 7.509884 4.594754 17 6 0 0.117157 8.360958 4.154718 18 6 0 0.345966 9.792251 4.256762 19 6 0 1.633687 10.180350 4.202842 20 6 0 2.659093 9.344727 4.365086 21 6 0 3.074998 7.578013 6.296457 22 6 0 2.295460 6.918097 7.364535 23 6 0 1.007568 5.523162 8.871691 24 6 0 1.323168 6.765207 9.350992 25 6 0 0.953157 7.318318 10.667592 26 6 0 0.298484 6.535067 11.627738 27 6 0 -0.050241 7.068870 12.857954 28 6 0 0.258141 8.404329 13.144506 29 6 0 0.915292 9.196446 12.196909 30 6 0 1.258341 8.651928 10.968420 31 6 0 -0.100973 8.962869 14.419970 32 1 0 4.188714 5.671975 0.398415 33 1 0 6.011349 8.818172 2.437800 34 1 0 0.834111 6.459085 4.721706 35 1 0 -0.485218 10.428330 4.556000 36 1 0 3.702305 8.371883 6.689605 37 1 0 0.442900 4.734784 9.347368 38 1 0 0.061362 5.497354 11.420294 39 1 0 -0.556380 6.459274 13.597829 40 1 0 1.151874 10.229521 12.425673 41 1 0 1.766765 9.255961 10.226564 42 1 0 5.325790 8.148491 4.820429 43 1 0 5.584396 6.391601 4.944419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137915 0.000000 3 F 5.944212 5.281236 0.000000 4 O 2.826322 4.926431 4.195810 0.000000 5 H 3.701100 5.052442 4.280199 0.977940 0.000000 6 N 7.612913 7.010256 3.892737 4.855126 4.167822 7 N 5.593342 5.936662 3.869066 2.772900 1.977091 8 N 5.646197 6.167497 2.860297 2.971952 2.557927 9 N 2.567014 5.627491 5.367383 4.193976 5.144441 10 N 9.353194 11.722361 12.332196 11.738773 12.701538 11 C 6.848665 6.463887 4.317404 4.051884 3.210850 12 C 6.916526 6.804399 2.896240 4.281052 3.816592 13 C 4.688410 6.136574 2.741226 2.421635 2.518637 14 C 3.349137 4.910779 2.960972 1.379217 1.911679 15 C 3.677404 3.695130 2.419951 2.480518 2.912062 16 C 3.537199 2.338458 3.597660 2.803006 3.116295 17 C 4.643489 1.341807 3.985633 4.127082 4.328333 18 C 5.575890 2.406904 3.566732 5.045041 5.287622 19 C 5.776672 3.572982 2.345644 4.841309 5.065680 20 C 5.095631 4.064046 1.349328 3.786313 4.021869 21 C 2.868065 4.865354 3.264624 2.399405 3.203740 22 C 1.743728 5.002504 4.686315 2.898315 3.849658 23 C 1.714051 5.961852 7.069289 4.493986 5.398922 24 C 2.543267 6.133071 6.680803 4.928445 5.885595 25 C 3.989068 7.156404 7.742633 6.384681 7.345229 26 C 4.700822 8.032882 9.076924 7.346683 8.293270 27 C 6.077120 9.117995 10.128007 8.681825 9.635298 28 C 6.764175 9.414896 10.021830 9.154166 10.116647 29 C 6.302377 8.690916 8.839899 8.413510 9.367265 30 C 4.985967 7.545313 7.619790 7.027962 7.980615 31 C 8.197728 10.676682 11.286272 10.585140 11.547851 32 H 7.361064 6.709814 5.274452 4.631676 3.697756 33 H 7.418449 7.315432 2.690070 4.966829 4.657168 34 H 2.936786 2.588793 4.475200 2.435171 2.754958 35 H 6.191034 2.679808 4.498764 6.012876 6.305607 36 H 3.745183 5.611211 3.077392 3.329011 4.065036 37 H 2.444230 6.548635 8.099474 5.260922 6.108121 38 H 4.422153 8.042625 9.405264 7.197652 8.111543 39 H 6.774828 9.880282 11.141387 9.474322 10.414931 40 H 7.130195 9.171774 8.991153 9.035416 9.972403 41 H 4.923312 7.129076 6.699072 6.583085 7.508984 42 H 5.270786 6.515493 2.260391 3.356444 3.554324 43 H 4.715587 6.956913 3.798028 2.586420 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614007 6.142406 0.000000 10 N 15.680289 14.229209 13.668380 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412795 12 C 1.322227 2.198675 1.340968 7.190883 14.595577 13 C 3.609402 2.432169 1.454933 4.901138 12.349011 14 C 4.488289 2.864866 2.437931 3.775623 11.377442 15 C 4.916094 3.692828 3.264429 3.600776 10.979227 16 C 5.556126 4.182085 4.193122 4.008973 11.113391 17 C 6.124070 5.111082 5.112791 4.808601 11.352617 18 C 6.364508 5.766418 5.468296 5.080092 11.220960 19 C 5.579161 5.240231 4.671740 5.041984 11.450710 20 C 4.687763 4.163312 3.463058 4.532099 11.494075 21 C 5.775464 4.322551 3.753903 2.410065 9.955294 22 C 7.085286 5.389062 5.041883 1.300433 8.874895 23 C 9.194643 7.251521 7.177751 2.308167 7.766508 24 C 9.301736 7.561720 7.250171 1.377869 6.863496 25 C 10.628522 8.974080 8.577631 2.459860 5.388404 26 C 11.808502 10.036301 9.745777 3.742991 4.831447 27 C 13.042477 11.337948 10.980909 4.881099 3.508996 28 C 13.212980 11.682051 11.180664 5.072650 2.595991 29 C 12.180381 10.794569 10.188791 4.225185 3.509237 30 C 10.852597 9.420090 8.847329 2.838874 4.832701 31 C 14.574158 13.090604 12.553251 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168567 33 H 2.153070 3.226287 2.128831 7.333956 14.511191 34 H 5.897405 4.201165 4.476134 4.096552 11.191843 35 H 7.403134 6.850291 6.548761 5.492393 10.938781 36 H 6.016091 4.868583 4.027528 2.570481 9.722415 37 H 10.054417 8.028836 8.069449 3.351678 7.732026 38 H 11.851185 9.950840 9.796189 4.099231 5.634665 39 H 13.955158 12.179019 11.887288 5.847005 3.488627 40 H 12.498950 11.270513 10.564260 4.858672 3.489125 41 H 10.073084 8.790991 8.116778 2.463873 5.650745 42 H 3.931985 3.305296 2.070163 4.945584 12.132455 43 H 4.146399 2.796417 2.086419 5.126802 12.455073 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630617 4.123186 2.682611 1.560805 0.000000 16 C 5.027046 5.057945 3.890937 2.586410 1.481570 17 C 5.719908 5.739297 4.980725 3.820056 2.454232 18 C 6.264836 5.854824 5.294712 4.365452 2.817881 19 C 5.707884 4.908283 4.480902 3.867208 2.423052 20 C 4.784329 3.852766 3.153163 2.665896 1.471870 21 C 5.472186 4.789900 2.596750 1.469817 1.577253 22 C 6.610929 6.175849 3.881130 2.616073 2.671912 23 C 8.507208 8.406344 6.082081 4.783960 4.869879 24 C 8.797653 8.378421 6.036547 4.829439 4.723457 25 C 10.196743 9.648376 7.315930 6.184775 5.964498 26 C 11.283058 10.873760 8.500361 7.331511 7.180470 27 C 12.574989 12.065360 9.704803 8.582806 8.359110 28 C 12.881907 12.165028 9.877103 8.846303 8.506188 29 C 11.953310 11.093000 8.887891 7.932606 7.518640 30 C 10.588117 9.788322 7.558317 6.561278 6.185699 31 C 14.280932 13.503762 11.239441 10.244346 9.868259 32 H 1.080351 3.137398 4.463938 4.874092 5.393131 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139142 5.499838 4.171092 2.766625 2.224262 35 H 7.327432 6.902390 6.326133 5.358462 3.800513 36 H 5.940109 4.879568 2.758618 2.181562 2.210478 37 H 9.280034 9.329214 7.023305 5.722692 5.843271 38 H 11.212542 10.991463 8.603214 7.386086 7.349369 39 H 13.428842 13.007547 10.623235 9.478134 9.296649 40 H 12.382193 11.371256 9.271006 8.415035 7.923398 41 H 9.910833 8.973581 6.840988 5.935194 5.483897 42 H 4.145050 2.665472 1.087033 2.177577 2.911835 43 H 3.901759 3.166381 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734819 4.063351 3.637686 2.650368 22 C 3.088665 4.138813 4.660423 4.590919 3.875236 23 C 4.716182 5.576357 6.321424 6.624166 6.135257 24 C 4.821184 5.567957 6.005755 6.185715 5.770431 25 C 6.076859 6.648573 6.898389 7.102629 6.836529 26 C 7.141306 7.694985 8.058709 8.378540 8.137124 27 C 8.349561 8.800217 9.030741 9.350287 9.200479 28 C 8.634046 8.990998 8.995890 9.219530 9.150253 29 C 7.788401 8.124770 7.982797 8.086362 8.024978 30 C 6.478108 6.914731 6.868706 6.946222 6.785727 31 C 10.000091 10.285197 10.206784 10.434606 10.433814 32 H 5.545693 6.157761 6.828633 6.428630 5.618125 33 H 5.553936 6.156164 6.029430 4.912721 3.902476 34 H 1.082992 2.110124 3.400655 3.841401 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390793 4.381916 3.705904 2.727289 37 H 5.538370 6.341834 7.176464 7.585401 7.140463 38 H 7.186262 7.809734 8.357232 8.746100 8.445498 39 H 9.207760 9.656211 9.958840 10.339660 10.193559 40 H 8.290208 8.542299 8.220207 8.237081 8.247886 41 H 5.938079 6.355277 6.159936 6.095689 5.929675 42 H 4.315861 5.255298 5.274306 4.259282 2.957970 43 H 4.670350 5.864529 6.283187 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975173 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488373 5.517932 4.955663 3.765173 2.422315 30 C 5.126478 4.131558 3.774697 2.485959 1.400768 31 C 8.831539 7.726781 6.621469 5.705474 4.230376 32 H 6.297638 7.325576 9.051975 9.463358 10.891982 33 H 5.004936 6.456844 8.791466 8.601507 9.775702 34 H 2.958617 3.054632 4.257748 4.665102 6.008828 35 H 4.881459 5.285998 6.701811 6.299260 7.006615 36 H 1.085500 2.132660 4.487574 3.914675 4.948959 37 H 4.931526 3.482881 1.080120 2.213031 2.945845 38 H 6.298003 4.843437 2.718704 2.735255 2.162814 39 H 8.230949 6.870041 5.065434 4.654237 3.406310 40 H 6.949546 6.155358 5.899273 4.635135 3.406676 41 H 4.469085 3.733140 4.042999 2.677173 2.147307 42 H 2.751394 4.143579 6.477045 6.201650 7.348362 43 H 3.087501 4.117191 6.093030 6.141297 7.420370 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915390 13.234808 13.615359 12.741336 11.366276 33 H 11.059131 12.181237 12.161588 11.016038 9.766791 34 H 6.927190 8.206853 8.663676 7.961055 6.634001 35 H 8.110559 8.966471 8.855032 7.865268 6.878570 36 H 6.272564 7.336755 7.316356 6.227177 4.935549 37 H 2.908946 4.244450 5.283744 5.315023 4.317033 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614895 9.729804 9.748681 8.658127 7.388869 43 H 8.522219 9.738165 9.983061 9.070077 7.753221 31 32 33 34 35 31 C 0.000000 32 H 15.027821 0.000000 33 H 13.451908 4.168890 0.000000 34 H 10.059804 5.528449 6.130686 0.000000 35 H 9.979636 7.858376 7.020311 4.186048 0.000000 36 H 8.635551 6.863321 4.858879 3.969630 5.129970 37 H 6.625994 9.746446 9.768511 4.952071 7.499005 38 H 4.586306 11.770614 11.274546 6.811252 8.469463 39 H 2.674192 14.048498 13.162284 8.984377 9.874874 40 H 2.674183 13.215467 11.196607 8.583022 8.040606 41 H 4.599892 10.737937 8.881047 6.244663 6.212984 42 H 11.057313 5.194255 2.568148 4.799898 6.247831 43 H 11.345524 4.809568 3.514779 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625617 2.241453 0.000000 39 H 8.337748 4.694555 2.459380 0.000000 40 H 6.546602 6.338039 4.959174 4.301958 0.000000 41 H 4.127709 4.792353 4.296570 4.958215 2.482336 42 H 2.485845 7.482592 8.848782 10.700287 8.921435 43 H 3.241830 6.968930 8.558069 10.611090 9.505054 41 42 43 41 H 0.000000 42 H 6.566539 0.000000 43 H 7.118983 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277561 0.0637767 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3775826307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000097 -0.000000179 -0.000001036 2 9 0.000000196 0.000001490 -0.000000022 3 9 0.000000266 0.000001288 0.000000968 4 8 0.000000070 0.000000830 -0.000000815 5 1 0.000000088 0.000001287 -0.000000909 6 7 0.000000333 0.000002614 0.000000133 7 7 0.000000243 0.000001873 -0.000000547 8 7 0.000000272 0.000001598 -0.000000081 9 7 -0.000000127 -0.000000677 -0.000000000 10 7 -0.000000496 -0.000003702 0.000000637 11 6 0.000000283 0.000002473 -0.000000402 12 6 0.000000284 0.000002024 0.000000347 13 6 0.000000138 0.000000968 -0.000000012 14 6 0.000000089 0.000000849 -0.000000224 15 6 0.000000126 0.000000791 0.000000210 16 6 0.000000139 0.000001063 -0.000000137 17 6 0.000000201 0.000001262 0.000000198 18 6 0.000000241 0.000001316 0.000000892 19 6 0.000000185 0.000001220 0.000001147 20 6 0.000000224 0.000001118 0.000000828 21 6 0.000000045 0.000000253 0.000000028 22 6 -0.000000030 -0.000000219 -0.000000293 23 6 -0.000000167 -0.000000857 -0.000001008 24 6 -0.000000160 -0.000001037 -0.000000425 25 6 -0.000000229 -0.000001643 -0.000000194 26 6 -0.000000297 -0.000002050 -0.000000578 27 6 -0.000000383 -0.000002629 -0.000000383 28 6 -0.000000358 -0.000002696 0.000000233 29 6 -0.000000279 -0.000002291 0.000000609 30 6 -0.000000215 -0.000001788 0.000000412 31 6 -0.000000406 -0.000003274 0.000000530 32 1 0.000000331 0.000002834 -0.000000726 33 1 0.000000312 0.000001853 0.000000779 34 1 0.000000104 0.000001034 -0.000000593 35 1 0.000000247 0.000001109 0.000001123 36 1 0.000000034 0.000000050 0.000000445 37 1 -0.000000235 -0.000001021 -0.000001369 38 1 -0.000000328 -0.000001940 -0.000001048 39 1 -0.000000441 -0.000002893 -0.000000661 40 1 -0.000000270 -0.000002416 0.000001111 41 1 -0.000000155 -0.000001466 0.000000717 42 1 0.000000140 0.000000819 0.000000442 43 1 0.000000085 0.000000761 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000039 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 31 52 DE= -2.27D-12 DEPred=-7.76D-12 R= 2.93D-01 Trust test= 2.93D-01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 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 --- 0.00021 0.00144 0.00300 0.00395 0.00849 Eigenvalues --- 0.01244 0.01515 0.01526 0.01698 0.01781 Eigenvalues --- 0.01812 0.01908 0.01966 0.02006 0.02085 Eigenvalues --- 0.02103 0.02147 0.02162 0.02174 0.02190 Eigenvalues --- 0.02206 0.02213 0.02237 0.02247 0.02384 Eigenvalues --- 0.02471 0.02520 0.02546 0.02634 0.02656 Eigenvalues --- 0.02874 0.03304 0.04346 0.05136 0.05763 Eigenvalues --- 0.05822 0.06006 0.06643 0.06776 0.07313 Eigenvalues --- 0.08270 0.08619 0.09162 0.10247 0.12748 Eigenvalues --- 0.13326 0.14203 0.15805 0.15885 0.15997 Eigenvalues --- 0.16003 0.16012 0.16023 0.16052 0.16163 Eigenvalues --- 0.16393 0.17004 0.17953 0.19648 0.20890 Eigenvalues --- 0.21996 0.22330 0.22766 0.22897 0.23880 Eigenvalues --- 0.23956 0.24175 0.24497 0.24742 0.24973 Eigenvalues --- 0.25495 0.26090 0.27046 0.27932 0.28746 Eigenvalues --- 0.29839 0.30216 0.30885 0.32062 0.32448 Eigenvalues --- 0.33339 0.34013 0.34373 0.34858 0.34973 Eigenvalues --- 0.35041 0.35273 0.35306 0.35324 0.35432 Eigenvalues --- 0.35478 0.35528 0.35584 0.35698 0.35958 Eigenvalues --- 0.36078 0.36541 0.38751 0.40192 0.42055 Eigenvalues --- 0.42505 0.44060 0.45786 0.45872 0.46563 Eigenvalues --- 0.46872 0.47903 0.48421 0.49326 0.50533 Eigenvalues --- 0.50711 0.51880 0.52203 0.52740 0.53847 Eigenvalues --- 0.55258 0.56583 0.57156 0.58983 0.61920 Eigenvalues --- 0.64716 0.68035 1.29881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.62144716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52547 0.47453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 -0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 0.00000 -0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 0.00000 -0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54360 -0.00000 -0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 0.00000 -0.00000 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0.00000 0.00001 0.00001 3.06688 D55 -2.48364 0.00000 0.00000 0.00001 0.00001 -2.48363 D56 0.52046 0.00000 0.00000 0.00000 0.00000 0.52046 D57 1.23016 0.00000 0.00000 0.00001 0.00001 1.23016 D58 -2.04893 0.00000 0.00000 0.00001 0.00001 -2.04892 D59 -0.20630 0.00000 0.00000 0.00000 0.00000 -0.20630 D60 -2.55839 0.00000 0.00000 0.00000 0.00000 -2.55839 D61 2.32198 0.00000 -0.00000 -0.00000 -0.00000 2.32198 D62 -0.03011 0.00000 -0.00000 -0.00000 -0.00000 -0.03011 D63 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D64 -0.20994 0.00000 0.00000 0.00000 0.00000 -0.20993 D65 -0.02275 0.00000 -0.00000 0.00000 0.00000 -0.02275 D66 2.91649 -0.00000 -0.00000 0.00000 0.00000 2.91649 D67 -2.83357 -0.00000 0.00000 0.00000 0.00000 -2.83356 D68 0.50843 -0.00000 0.00000 0.00000 0.00000 0.50843 D69 0.50625 0.00000 -0.00000 0.00000 0.00000 0.50625 D70 -2.43494 0.00000 0.00000 0.00000 0.00000 -2.43494 D71 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D72 2.65563 -0.00000 -0.00000 -0.00000 -0.00000 2.65563 D73 2.74632 0.00000 -0.00000 -0.00000 -0.00000 2.74632 D74 -0.25219 -0.00000 -0.00000 -0.00000 -0.00000 -0.25219 D75 -0.11338 0.00000 0.00000 -0.00000 0.00000 -0.11338 D76 3.01498 0.00000 0.00000 -0.00000 0.00000 3.01499 D77 1.20614 0.00000 0.00000 -0.00000 0.00000 1.20614 D78 -1.94868 0.00000 0.00000 -0.00000 0.00000 -1.94868 D79 -2.73060 0.00000 0.00000 -0.00000 0.00000 -2.73060 D80 0.39777 0.00000 0.00000 -0.00000 0.00000 0.39777 D81 0.00826 -0.00000 -0.00000 -0.00000 -0.00000 0.00826 D82 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D83 -3.13209 0.00000 0.00000 -0.00000 0.00000 -3.13209 D84 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D85 -3.05712 -0.00000 0.00000 0.00000 0.00000 -3.05712 D86 0.08577 0.00000 0.00000 0.00000 0.00000 0.08578 D87 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D88 -3.04947 0.00000 0.00000 0.00000 0.00000 -3.04947 D89 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D90 0.01216 0.00000 0.00000 0.00000 0.00000 0.01216 D91 0.00501 0.00000 0.00000 0.00000 0.00000 0.00501 D92 -3.13073 -0.00000 0.00000 0.00000 0.00000 -3.13073 D93 3.13642 -0.00000 -0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00390 -0.00000 -0.00000 -0.00000 -0.00000 -0.00390 D96 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D99 3.13327 0.00000 0.00000 -0.00000 -0.00000 3.13327 D100 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D101 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D103 3.13774 0.00000 -0.00000 -0.00000 -0.00000 3.13774 D104 -0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D105 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.963314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645054 5.301657 7.296088 2 9 0 -1.111903 7.922489 3.842313 3 9 0 3.888872 9.620143 3.882929 4 8 0 3.114630 5.624689 4.903580 5 1 0 3.256930 5.387659 3.965532 6 7 0 5.257062 7.456349 0.950448 7 7 0 4.349961 6.052615 2.458215 8 7 0 4.951456 7.088101 3.082317 9 7 0 2.053992 7.542727 8.479277 10 7 0 -0.390122 9.412749 15.447114 11 6 0 4.556481 6.319406 1.181188 12 6 0 5.483791 7.914205 2.169975 13 6 0 4.939310 7.173489 4.534692 14 6 0 3.539396 6.927130 5.063147 15 6 0 2.419419 8.005675 4.927134 16 6 0 1.063406 7.509885 4.594757 17 6 0 0.117155 8.360962 4.154729 18 6 0 0.345965 9.792255 4.256779 19 6 0 1.633687 10.180352 4.202853 20 6 0 2.659093 9.344727 4.365087 21 6 0 3.075000 7.578012 6.296456 22 6 0 2.295462 6.918096 7.364534 23 6 0 1.007570 5.523161 8.871690 24 6 0 1.323170 6.765206 9.350991 25 6 0 0.953157 7.318317 10.667590 26 6 0 0.298485 6.535066 11.627737 27 6 0 -0.050241 7.068870 12.857951 28 6 0 0.258138 8.404330 13.144503 29 6 0 0.915288 9.196448 12.196905 30 6 0 1.258339 8.651929 10.968417 31 6 0 -0.100978 8.962871 14.419966 32 1 0 4.188719 5.671969 0.398414 33 1 0 6.011349 8.818171 2.437796 34 1 0 0.834111 6.459085 4.721704 35 1 0 -0.485216 10.428333 4.556027 36 1 0 3.702308 8.371882 6.689604 37 1 0 0.442901 4.734783 9.347366 38 1 0 0.061366 5.497353 11.420294 39 1 0 -0.556380 6.459274 13.597827 40 1 0 1.151868 10.229523 12.425668 41 1 0 1.766762 9.255961 10.226560 42 1 0 5.325788 8.148493 4.820425 43 1 0 5.584398 6.391603 4.944418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137912 0.000000 3 F 5.944215 5.281234 0.000000 4 O 2.826322 4.926435 4.195811 0.000000 5 H 3.701100 5.052449 4.280197 0.977940 0.000000 6 N 7.612913 7.010270 3.892736 4.855126 4.167822 7 N 5.593342 5.936676 3.869066 2.772900 1.977091 8 N 5.646197 6.167505 2.860297 2.971952 2.557927 9 N 2.567014 5.627481 5.367388 4.193976 5.144441 10 N 9.353194 11.722340 12.332201 11.738773 12.701538 11 C 6.848665 6.463903 4.317403 4.051884 3.210850 12 C 6.916527 6.804408 2.896239 4.281051 3.816591 13 C 4.688410 6.136577 2.741228 2.421635 2.518638 14 C 3.349137 4.910780 2.960974 1.379217 1.911679 15 C 3.677403 3.695130 2.419951 2.480517 2.912063 16 C 3.537199 2.338458 3.597658 2.803008 3.116297 17 C 4.643486 1.341807 3.985632 4.127084 4.328338 18 C 5.575885 2.406904 3.566732 5.045043 5.287627 19 C 5.776668 3.572981 2.345644 4.841309 5.065682 20 C 5.095631 4.064046 1.349328 3.786314 4.021870 21 C 2.868065 4.865351 3.264629 2.399405 3.203740 22 C 1.743728 5.002498 4.686319 2.898315 3.849658 23 C 1.714051 5.961843 7.069292 4.493986 5.398922 24 C 2.543267 6.133059 6.680808 4.928445 5.885595 25 C 3.989068 7.156389 7.742639 6.384681 7.345229 26 C 4.700822 8.032868 9.076928 7.346683 8.293270 27 C 6.077120 9.117978 10.128012 8.681825 9.635298 28 C 6.764175 9.414877 10.021835 9.154166 10.116647 29 C 6.302377 8.690896 8.839904 8.413510 9.367265 30 C 4.985967 7.545296 7.619796 7.027962 7.980615 31 C 8.197728 10.676662 11.286277 10.585140 11.547851 32 H 7.361064 6.709834 5.274451 4.631676 3.697755 33 H 7.418450 7.315438 2.690070 4.966829 4.657168 34 H 2.936788 2.588793 4.475198 2.435172 2.754959 35 H 6.191025 2.679809 4.498764 6.012876 6.305611 36 H 3.745183 5.611208 3.077400 3.329011 4.065036 37 H 2.444230 6.548626 8.099477 5.260922 6.108121 38 H 4.422153 8.042614 9.405268 7.197652 8.111543 39 H 6.774829 9.880266 11.141392 9.474322 10.414931 40 H 7.130195 9.171752 8.991158 9.035416 9.972403 41 H 4.923312 7.129058 6.699077 6.583085 7.508983 42 H 5.270786 6.515493 2.260394 3.356445 3.554324 43 H 4.715587 6.956917 3.798030 2.586422 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182322 6.614008 6.142407 0.000000 10 N 15.680291 14.229210 13.668382 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412797 12 C 1.322227 2.198675 1.340968 7.190884 14.595579 13 C 3.609402 2.432170 1.454933 4.901138 12.349012 14 C 4.488289 2.864867 2.437932 3.775624 11.377442 15 C 4.916097 3.692831 3.264430 3.600775 10.979224 16 C 5.556132 4.182092 4.193126 4.008970 11.113384 17 C 6.124082 5.111093 5.112799 4.808592 11.352601 18 C 6.364523 5.766431 5.468305 5.080080 11.220938 19 C 5.579174 5.240241 4.671746 5.041976 11.450695 20 C 4.687769 4.163317 3.463061 4.532098 11.494071 21 C 5.775465 4.322552 3.753903 2.410064 9.955294 22 C 7.085287 5.389062 5.041883 1.300433 8.874895 23 C 9.194644 7.251522 7.177751 2.308167 7.766508 24 C 9.301737 7.561720 7.250172 1.377869 6.863496 25 C 10.628523 8.974081 8.577631 2.459860 5.388404 26 C 11.808503 10.036302 9.745778 3.742991 4.831447 27 C 13.042478 11.337949 10.980909 4.881099 3.508996 28 C 13.212981 11.682052 11.180665 5.072650 2.595991 29 C 12.180383 10.794570 10.188792 4.225185 3.509237 30 C 10.852599 9.420091 8.847330 2.838874 4.832701 31 C 14.574159 13.090605 12.553252 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564879 16.168568 33 H 2.153070 3.226287 2.128831 7.333957 14.511192 34 H 5.897407 4.201167 4.476135 4.096553 11.191841 35 H 7.403151 6.850304 6.548769 5.492376 10.938750 36 H 6.016093 4.868584 4.027529 2.570481 9.722416 37 H 10.054417 8.028836 8.069449 3.351678 7.732026 38 H 11.851186 9.950841 9.796189 4.099231 5.634665 39 H 13.955159 12.179020 11.887289 5.847005 3.488627 40 H 12.498951 11.270514 10.564261 4.858672 3.489124 41 H 10.073086 8.790992 8.116779 2.463873 5.650745 42 H 3.931985 3.305296 2.070163 4.945585 12.132457 43 H 4.146399 2.796418 2.086419 5.126801 12.455073 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058743 3.622904 1.516482 0.000000 15 C 4.630621 4.123187 2.682611 1.560804 0.000000 16 C 5.027053 5.057948 3.890939 2.586411 1.481571 17 C 5.719923 5.739305 4.980728 3.820057 2.454232 18 C 6.264853 5.854834 5.294713 4.365452 2.817881 19 C 5.707897 4.908291 4.480903 3.867207 2.423051 20 C 4.784336 3.852770 3.153163 2.665896 1.471870 21 C 5.472188 4.789900 2.596749 1.469817 1.577253 22 C 6.610930 6.175850 3.881130 2.616073 2.671912 23 C 8.507208 8.406344 6.082082 4.783960 4.869878 24 C 8.797654 8.378422 6.036547 4.829439 4.723456 25 C 10.196744 9.648377 7.315930 6.184775 5.964497 26 C 11.283059 10.873761 8.500361 7.331512 7.180469 27 C 12.574990 12.065361 9.704804 8.582806 8.359108 28 C 12.881908 12.165029 9.877104 8.846304 8.506186 29 C 11.953312 11.093001 8.887892 7.932607 7.518638 30 C 10.588118 9.788323 7.558317 6.561278 6.185697 31 C 14.280934 13.503763 11.239441 10.244346 9.868256 32 H 1.080351 3.137398 4.463938 4.874093 5.393136 33 H 3.152702 1.080370 2.872493 4.071738 4.445100 34 H 5.139144 5.499838 4.171092 2.766626 2.224262 35 H 7.327450 6.902400 6.326132 5.358460 3.800512 36 H 5.940111 4.879570 2.758617 2.181562 2.210479 37 H 9.280034 9.329214 7.023305 5.722692 5.843270 38 H 11.212543 10.991464 8.603214 7.386087 7.349369 39 H 13.428843 13.007548 10.623236 9.478135 9.296648 40 H 12.382194 11.371257 9.271007 8.415035 7.923396 41 H 9.910835 8.973582 6.840988 5.935194 5.483894 42 H 4.145050 2.665471 1.087033 2.177576 2.911833 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734816 4.063347 3.637682 2.650368 22 C 3.088664 4.138808 4.660415 4.590913 3.875236 23 C 4.716179 5.576349 6.321415 6.624159 6.135256 24 C 4.821181 5.567948 6.005743 6.185706 5.770429 25 C 6.076854 6.648561 6.898373 7.102618 6.836527 26 C 7.141302 7.694974 8.058694 8.378530 8.137121 27 C 8.349556 8.800204 9.030723 9.350276 9.200476 28 C 8.634040 8.990983 8.995870 9.219516 9.150249 29 C 7.788394 8.124754 7.982775 8.086348 8.024974 30 C 6.478102 6.914716 6.868686 6.946209 6.785723 31 C 10.000085 10.285181 10.206762 10.434592 10.433810 32 H 5.545701 6.157777 6.828652 6.428644 5.618132 33 H 5.553938 6.156169 6.029437 4.912727 3.902478 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381910 3.705899 2.727289 37 H 5.538368 6.341827 7.176454 7.585394 7.140462 38 H 7.186260 7.809725 8.357220 8.746092 8.445497 39 H 9.207756 9.656198 9.958823 10.339649 10.193556 40 H 8.290201 8.542282 8.220184 8.237065 8.247882 41 H 5.938072 6.355262 6.159915 6.095675 5.929671 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975173 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488373 5.517932 4.955663 3.765173 2.422315 30 C 5.126478 4.131558 3.774696 2.485959 1.400768 31 C 8.831539 7.726781 6.621469 5.705474 4.230376 32 H 6.297640 7.325577 9.051975 9.463359 10.891983 33 H 5.004937 6.456845 8.791466 8.601508 9.775703 34 H 2.958619 3.054634 4.257749 4.665103 6.008828 35 H 4.881451 5.285986 6.701796 6.299241 7.006592 36 H 1.085500 2.132660 4.487574 3.914675 4.948959 37 H 4.931526 3.482881 1.080120 2.213031 2.945845 38 H 6.298003 4.843437 2.718704 2.735255 2.162814 39 H 8.230948 6.870041 5.065434 4.654237 3.406310 40 H 6.949546 6.155358 5.899273 4.635135 3.406676 41 H 4.469085 3.733140 4.042999 2.677173 2.147307 42 H 2.751393 4.143579 6.477046 6.201650 7.348363 43 H 3.087499 4.117190 6.093030 6.141297 7.420370 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915391 13.234810 13.615360 12.741337 11.366277 33 H 11.059132 12.181238 12.161590 11.016039 9.766792 34 H 6.927190 8.206853 8.663674 7.961053 6.634000 35 H 8.110537 8.966446 8.855003 7.865238 6.878542 36 H 6.272564 7.336755 7.316356 6.227178 4.935549 37 H 2.908946 4.244450 5.283744 5.315023 4.317033 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614896 9.729805 9.748682 8.658128 7.388870 43 H 8.522219 9.738165 9.983061 9.070078 7.753220 31 32 33 34 35 31 C 0.000000 32 H 15.027823 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059802 5.528452 6.130686 0.000000 35 H 9.979605 7.858397 7.020319 4.186048 0.000000 36 H 8.635551 6.863323 4.858880 3.969632 5.129961 37 H 6.625994 9.746446 9.768512 4.952072 7.498990 38 H 4.586306 11.770615 11.274546 6.811253 8.469444 39 H 2.674192 14.048499 13.162285 8.984377 9.874850 40 H 2.674183 13.215468 11.196609 8.583020 8.040574 41 H 4.599892 10.737939 8.881048 6.244661 6.212955 42 H 11.057314 5.194254 2.568147 4.799897 6.247827 43 H 11.345525 4.809568 3.514778 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625617 2.241453 0.000000 39 H 8.337748 4.694555 2.459380 0.000000 40 H 6.546602 6.338039 4.959174 4.301958 0.000000 41 H 4.127710 4.792353 4.296570 4.958215 2.482336 42 H 2.485845 7.482593 8.848783 10.700288 8.921436 43 H 3.241827 6.968931 8.558069 10.611090 9.505054 41 42 43 41 H 0.000000 42 H 6.566540 0.000000 43 H 7.118983 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277561 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3776297792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2289 1571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3212 1106. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 -0.000000166 -0.000001052 2 9 0.000000215 0.000001451 -0.000000077 3 9 0.000000292 0.000001315 0.000001058 4 8 0.000000064 0.000000877 -0.000000830 5 1 0.000000107 0.000001272 -0.000000912 6 7 0.000000342 0.000002577 0.000000098 7 7 0.000000230 0.000001931 -0.000000550 8 7 0.000000238 0.000001601 -0.000000025 9 7 -0.000000141 -0.000000696 -0.000000002 10 7 -0.000000443 -0.000003736 0.000000634 11 6 0.000000285 0.000002478 -0.000000421 12 6 0.000000309 0.000001974 0.000000360 13 6 0.000000111 0.000000979 -0.000000007 14 6 0.000000133 0.000000801 -0.000000173 15 6 0.000000135 0.000000881 0.000000195 16 6 0.000000146 0.000001051 -0.000000045 17 6 0.000000164 0.000001412 0.000000217 18 6 0.000000261 0.000001155 0.000000828 19 6 0.000000209 0.000001248 0.000001089 20 6 0.000000159 0.000001078 0.000000852 21 6 0.000000077 0.000000228 -0.000000012 22 6 -0.000000043 -0.000000208 -0.000000301 23 6 -0.000000184 -0.000000819 -0.000000989 24 6 -0.000000164 -0.000001060 -0.000000405 25 6 -0.000000245 -0.000001644 -0.000000188 26 6 -0.000000306 -0.000002019 -0.000000617 27 6 -0.000000398 -0.000002708 -0.000000411 28 6 -0.000000329 -0.000002739 0.000000184 29 6 -0.000000206 -0.000002263 0.000000548 30 6 -0.000000218 -0.000001807 0.000000396 31 6 -0.000000482 -0.000003186 0.000000671 32 1 0.000000322 0.000002845 -0.000000734 33 1 0.000000319 0.000001868 0.000000781 34 1 0.000000089 0.000001014 -0.000000560 35 1 0.000000238 0.000001124 0.000001056 36 1 0.000000024 0.000000047 0.000000442 37 1 -0.000000232 -0.000001020 -0.000001372 38 1 -0.000000349 -0.000001933 -0.000001055 39 1 -0.000000455 -0.000002889 -0.000000648 40 1 -0.000000249 -0.000002409 0.000001135 41 1 -0.000000154 -0.000001470 0.000000734 42 1 0.000000144 0.000000807 0.000000438 43 1 0.000000081 0.000000758 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000034 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 53 DE= 9.09D-13 DEPred=-3.96D-12 R=-2.29D-01 Trust test=-2.29D-01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 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 --- 0.00019 0.00184 0.00281 0.00365 0.00812 Eigenvalues --- 0.01264 0.01517 0.01531 0.01703 0.01771 Eigenvalues --- 0.01809 0.01911 0.01974 0.02004 0.02083 Eigenvalues --- 0.02100 0.02146 0.02165 0.02174 0.02189 Eigenvalues --- 0.02205 0.02221 0.02241 0.02251 0.02400 Eigenvalues --- 0.02466 0.02518 0.02539 0.02621 0.02653 Eigenvalues --- 0.02842 0.03341 0.04349 0.05132 0.05756 Eigenvalues --- 0.05830 0.06046 0.06654 0.06743 0.07322 Eigenvalues --- 0.08079 0.08621 0.09182 0.10166 0.12704 Eigenvalues --- 0.13224 0.14343 0.15809 0.15918 0.15997 Eigenvalues --- 0.16003 0.16012 0.16024 0.16071 0.16161 Eigenvalues --- 0.16376 0.17027 0.17999 0.19693 0.20918 Eigenvalues --- 0.22013 0.22433 0.22827 0.22897 0.23884 Eigenvalues --- 0.23968 0.24191 0.24504 0.24777 0.24985 Eigenvalues --- 0.25512 0.26101 0.27097 0.27982 0.28852 Eigenvalues --- 0.29855 0.30325 0.30956 0.32130 0.32431 Eigenvalues --- 0.33337 0.34221 0.34381 0.34877 0.34971 Eigenvalues --- 0.35040 0.35276 0.35295 0.35324 0.35431 Eigenvalues --- 0.35472 0.35534 0.35592 0.35696 0.35958 Eigenvalues --- 0.36085 0.36637 0.38817 0.40215 0.42075 Eigenvalues --- 0.42506 0.44197 0.45787 0.45920 0.46579 Eigenvalues --- 0.46904 0.47904 0.48339 0.49345 0.50767 Eigenvalues --- 0.50950 0.51923 0.52148 0.52863 0.53905 Eigenvalues --- 0.55271 0.56710 0.57149 0.59003 0.62228 Eigenvalues --- 0.64780 0.68190 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.54236524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74483 0.25517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.94949 -0.00000 0.00000 0.00000 0.00000 2.94950 R22 2.77755 -0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 0.00000 0.00000 2.51841 R32 2.79268 0.00000 0.00000 0.00000 0.00000 2.79268 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58555 -0.00000 -0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R36 2.78776 -0.00000 0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 -0.00000 -0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 -0.00000 0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 -0.00000 -0.00000 0.00000 0.00000 2.61847 R40 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 0.00000 0.00000 0.00000 0.00000 2.71736 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 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.87030 0.00000 -0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 -0.00000 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2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A60 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A61 2.10661 0.00000 0.00000 -0.00000 -0.00000 2.10661 A62 2.10120 -0.00000 -0.00000 -0.00000 -0.00000 2.10120 A63 2.07536 -0.00000 -0.00000 0.00000 0.00000 2.07536 A64 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A65 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A66 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09378 A67 2.09999 -0.00000 -0.00000 0.00000 0.00000 2.09999 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A70 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A71 2.09332 -0.00000 -0.00000 0.00000 0.00000 2.09332 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A74 2.07831 -0.00000 0.00000 0.00000 0.00000 2.07831 A75 2.09873 -0.00000 -0.00000 -0.00000 -0.00000 2.09873 A76 3.14167 0.00000 -0.00000 -0.00000 -0.00000 3.14167 A77 3.14162 0.00000 0.00000 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-0.00002 -0.00002 -2.48365 D56 0.52046 -0.00000 -0.00000 -0.00001 -0.00001 0.52045 D57 1.23016 -0.00000 -0.00000 -0.00003 -0.00003 1.23014 D58 -2.04892 -0.00000 -0.00000 -0.00002 -0.00002 -2.04895 D59 -0.20630 -0.00000 -0.00000 -0.00001 -0.00001 -0.20630 D60 -2.55839 -0.00000 -0.00000 -0.00001 -0.00001 -2.55840 D61 2.32198 0.00000 0.00000 0.00000 0.00000 2.32198 D62 -0.03011 -0.00000 0.00000 0.00000 0.00000 -0.03011 D63 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D64 -0.20993 -0.00000 -0.00000 -0.00000 -0.00000 -0.20994 D65 -0.02275 -0.00000 -0.00000 -0.00000 -0.00000 -0.02275 D66 2.91649 0.00000 -0.00000 -0.00000 -0.00000 2.91649 D67 -2.83356 0.00000 -0.00000 -0.00000 -0.00000 -2.83357 D68 0.50843 0.00000 -0.00000 -0.00001 -0.00001 0.50842 D69 0.50625 -0.00000 -0.00000 -0.00000 -0.00000 0.50625 D70 -2.43494 -0.00000 -0.00000 -0.00000 -0.00000 -2.43494 D71 -0.27051 0.00000 0.00000 0.00000 0.00000 -0.27051 D72 2.65563 0.00000 0.00000 0.00000 0.00000 2.65563 D73 2.74632 -0.00000 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0.00000 0.00000 0.00501 D92 -3.13073 0.00000 -0.00000 0.00000 0.00000 -3.13073 D93 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D94 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00390 0.00000 0.00000 -0.00000 -0.00000 -0.00390 D96 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13327 -0.00000 0.00000 -0.00000 -0.00000 3.13327 D100 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D103 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D104 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 -0.00000 0.00000 0.00000 0.00215 D106 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.337946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645048 5.301657 7.296093 2 9 0 -1.111888 7.922477 3.842271 3 9 0 3.888890 9.620143 3.882963 4 8 0 3.114626 5.624687 4.903584 5 1 0 3.256921 5.387660 3.965534 6 7 0 5.257053 7.456366 0.950455 7 7 0 4.349942 6.052629 2.458213 8 7 0 4.951451 7.088104 3.082322 9 7 0 2.053988 7.542727 8.479281 10 7 0 -0.390111 9.412748 15.447123 11 6 0 4.556460 6.319428 1.181188 12 6 0 5.483792 7.914209 2.169985 13 6 0 4.939310 7.173481 4.534697 14 6 0 3.539396 6.927126 5.063153 15 6 0 2.419419 8.005674 4.927137 16 6 0 1.063411 7.509883 4.594751 17 6 0 0.117166 8.360955 4.154699 18 6 0 0.345974 9.792247 4.256735 19 6 0 1.633696 10.180349 4.202828 20 6 0 2.659099 9.344725 4.365090 21 6 0 3.074998 7.578009 6.296461 22 6 0 2.295458 6.918095 7.364538 23 6 0 1.007565 5.523162 8.871695 24 6 0 1.323166 6.765207 9.350995 25 6 0 0.953156 7.318318 10.667595 26 6 0 0.298496 6.535063 11.627747 27 6 0 -0.050228 7.068866 12.857963 28 6 0 0.258143 8.404329 13.144509 29 6 0 0.915281 9.196451 12.196906 30 6 0 1.258329 8.651932 10.968418 31 6 0 -0.100970 8.962870 14.419974 32 1 0 4.188687 5.672002 0.398410 33 1 0 6.011360 8.818167 2.437811 34 1 0 0.834112 6.459085 4.721710 35 1 0 -0.485213 10.428329 4.555958 36 1 0 3.702307 8.371879 6.689609 37 1 0 0.442894 4.734785 9.347371 38 1 0 0.061384 5.497347 11.420308 39 1 0 -0.556358 6.459268 13.597842 40 1 0 1.151855 10.229528 12.425666 41 1 0 1.766744 9.255967 10.226557 42 1 0 5.325796 8.148480 4.820437 43 1 0 5.584393 6.391587 4.944416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137926 0.000000 3 F 5.944207 5.281241 0.000000 4 O 2.826324 4.926423 4.195810 0.000000 5 H 3.701101 5.052423 4.280200 0.977940 0.000000 6 N 7.612914 7.010226 3.892738 4.855128 4.167826 7 N 5.593343 5.936626 3.869061 2.772900 1.977093 8 N 5.646198 6.167477 2.860295 2.971953 2.557929 9 N 2.567014 5.627508 5.367370 4.193977 5.144441 10 N 9.353194 11.722392 12.332180 11.738774 12.701538 11 C 6.848666 6.463845 4.317402 4.051886 3.210853 12 C 6.916528 6.804381 2.896242 4.281054 3.816595 13 C 4.688410 6.136567 2.741222 2.421634 2.518637 14 C 3.349137 4.910776 2.960969 1.379217 1.911678 15 C 3.677405 3.695130 2.419949 2.480518 2.912059 16 C 3.537203 2.338458 3.597663 2.803003 3.116285 17 C 4.643499 1.341807 3.985637 4.127076 4.328317 18 C 5.575902 2.406903 3.566732 5.045038 5.287608 19 C 5.776681 3.572984 2.345644 4.841308 5.065672 20 C 5.095633 4.064046 1.349329 3.786312 4.021865 21 C 2.868065 4.865359 3.264613 2.399405 3.203738 22 C 1.743728 5.002515 4.686305 2.898316 3.849658 23 C 1.714051 5.961870 7.069281 4.493987 5.398923 24 C 2.543267 6.133091 6.680791 4.928446 5.885595 25 C 3.989068 7.156428 7.742620 6.384682 7.345229 26 C 4.700822 8.032916 9.076912 7.346683 8.293270 27 C 6.077120 9.118030 10.127995 8.681826 9.635298 28 C 6.764175 9.414925 10.021815 9.154166 10.116647 29 C 6.302376 8.690935 8.839882 8.413511 9.367264 30 C 4.985967 7.545330 7.619773 7.027963 7.980615 31 C 8.197728 10.676712 11.286257 10.585141 11.547851 32 H 7.361065 6.709762 5.274449 4.631677 3.697758 33 H 7.418451 7.315424 2.690076 4.966832 4.657172 34 H 2.936785 2.588792 4.475205 2.435168 2.754952 35 H 6.191052 2.679806 4.498763 6.012875 6.305594 36 H 3.745183 5.611217 3.077375 3.329011 4.065035 37 H 2.444230 6.548653 8.099467 5.260924 6.108122 38 H 4.422153 8.042665 9.405254 7.197652 8.111543 39 H 6.774828 9.880322 11.141375 9.474322 10.414931 40 H 7.130195 9.171788 8.991134 9.035417 9.972403 41 H 4.923312 7.129083 6.699053 6.583086 7.508983 42 H 5.270785 6.515494 2.260387 3.356444 3.554325 43 H 4.715588 6.956905 3.798024 2.586417 2.717205 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182317 6.614004 6.142405 0.000000 10 N 15.680284 14.229205 13.668379 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811593 15.412790 12 C 1.322227 2.198674 1.340968 7.190881 14.595574 13 C 3.609402 2.432169 1.454933 4.901139 12.349012 14 C 4.488288 2.864863 2.437930 3.775623 11.377442 15 C 4.916087 3.692816 3.264424 3.600775 10.979227 16 C 5.556113 4.182065 4.193113 4.008977 11.113397 17 C 6.124043 5.111049 5.112773 4.808616 11.352640 18 C 6.364474 5.766384 5.468277 5.080113 11.220991 19 C 5.579133 5.240204 4.671724 5.041998 11.450729 20 C 4.687749 4.163294 3.463049 4.532099 11.494076 21 C 5.775460 4.322546 3.753900 2.410065 9.955294 22 C 7.085284 5.389059 5.041882 1.300433 8.874895 23 C 9.194643 7.251521 7.177751 2.308167 7.766507 24 C 9.301733 7.561718 7.250171 1.377869 6.863496 25 C 10.628518 8.974078 8.577630 2.459860 5.388404 26 C 11.808500 10.036300 9.745775 3.742991 4.831447 27 C 13.042474 11.337946 10.980906 4.881098 3.508996 28 C 13.212975 11.682048 11.180662 5.072650 2.595992 29 C 12.180375 10.794565 10.188790 4.225185 3.509237 30 C 10.852592 9.420086 8.847328 2.838875 4.832701 31 C 14.574152 13.090601 12.553249 6.477074 1.158028 32 H 2.151769 2.100874 3.128983 8.564872 16.168561 33 H 2.153070 3.226287 2.128831 7.333955 14.511188 34 H 5.897401 4.201153 4.476130 4.096550 11.191843 35 H 7.403096 6.850256 6.548742 5.492423 10.938827 36 H 6.016086 4.868578 4.027525 2.570481 9.722415 37 H 10.054418 8.028837 8.069450 3.351678 7.732026 38 H 11.851183 9.950839 9.796186 4.099230 5.634665 39 H 13.955155 12.179017 11.887285 5.847004 3.488627 40 H 12.498942 11.270509 10.564259 4.858673 3.489125 41 H 10.073078 8.790987 8.116778 2.463874 5.650745 42 H 3.931986 3.305296 2.070163 4.945584 12.132454 43 H 4.146399 2.796420 2.086419 5.126808 12.455079 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058739 3.622904 1.516482 0.000000 15 C 4.630605 4.123183 2.682613 1.560806 0.000000 16 C 5.027026 5.057939 3.890935 2.586408 1.481569 17 C 5.719871 5.739281 4.980720 3.820054 2.454232 18 C 6.264794 5.854804 5.294709 4.365452 2.817881 19 C 5.707851 4.908266 4.480902 3.867210 2.423054 20 C 4.784310 3.852759 3.153162 2.665896 1.471870 21 C 5.472181 4.789898 2.596751 1.469817 1.577253 22 C 6.610926 6.175848 3.881131 2.616073 2.671913 23 C 8.507208 8.406345 6.082082 4.783960 4.869880 24 C 8.797650 8.378420 6.036548 4.829439 4.723457 25 C 10.196739 9.648374 7.315931 6.184775 5.964498 26 C 11.283056 10.873758 8.500359 7.331510 7.180472 27 C 12.574986 12.065357 9.704802 8.582805 8.359112 28 C 12.881902 12.165024 9.877104 8.846303 8.506188 29 C 11.953304 11.092997 8.887894 7.932606 7.518638 30 C 10.588111 9.788319 7.558320 6.561278 6.185697 31 C 14.280927 13.503758 11.239441 10.244346 9.868259 32 H 1.080351 3.137398 4.463938 4.874089 5.393117 33 H 3.152702 1.080370 2.872493 4.071740 4.445102 34 H 5.139131 5.499838 4.171090 2.766624 2.224261 35 H 7.327387 6.902369 6.326132 5.358465 3.800515 36 H 5.940103 4.879564 2.758619 2.181561 2.210478 37 H 9.280035 9.329215 7.023306 5.722692 5.843272 38 H 11.212542 10.991460 8.603210 7.386085 7.349374 39 H 13.428840 13.007543 10.623232 9.478133 9.296652 40 H 12.382185 11.371253 9.271011 8.415035 7.923394 41 H 9.910826 8.973579 6.840994 5.935195 5.483891 42 H 4.145050 2.665472 1.087033 2.177577 2.911839 43 H 3.901760 3.166380 1.093324 2.117289 3.552835 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416228 1.453053 0.000000 19 C 2.758662 2.369045 1.346015 0.000000 20 C 2.442460 2.733769 2.358509 1.332684 0.000000 21 C 2.635705 3.734825 4.063361 3.637695 2.650368 22 C 3.088668 4.138824 4.660437 4.590930 3.875237 23 C 4.716187 5.576372 6.321443 6.624179 6.135258 24 C 4.821190 5.567975 6.005778 6.185730 5.770432 25 C 6.076865 6.648593 6.898415 7.102646 6.836530 26 C 7.141316 7.695012 8.058742 8.378562 8.137127 27 C 8.349572 8.800245 9.030775 9.350309 9.200482 28 C 8.634052 8.991020 8.995919 9.219548 9.150254 29 C 7.788402 8.124785 7.982819 8.086375 8.024976 30 C 6.478109 6.914744 6.868726 6.946234 6.785725 31 C 10.000098 10.285220 10.206814 10.434625 10.433815 32 H 5.545668 6.157716 6.828582 6.428589 5.618103 33 H 5.553936 6.156157 6.029421 4.912715 3.902476 34 H 1.082992 2.110123 3.400654 3.841403 3.432881 35 H 3.304099 2.190412 1.088580 2.162400 3.331266 36 H 3.477821 4.390799 4.381927 3.705913 2.727288 37 H 5.538375 6.341849 7.176482 7.585413 7.140465 38 H 7.186277 7.809765 8.357268 8.746124 8.445504 39 H 9.207773 9.656241 9.958877 10.339685 10.193564 40 H 8.290207 8.542309 8.220225 8.237091 8.247882 41 H 5.938074 6.355282 6.159948 6.095695 5.929669 42 H 4.315862 5.255300 5.274311 4.259288 2.957975 43 H 4.670346 5.864523 6.283186 5.523828 4.196902 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401413 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488373 5.517932 4.955663 3.765173 2.422315 30 C 5.126478 4.131559 3.774696 2.485959 1.400768 31 C 8.831539 7.726782 6.621469 5.705474 4.230376 32 H 6.297632 7.325572 9.051975 9.463355 10.891978 33 H 5.004937 6.456845 8.791467 8.601507 9.775701 34 H 2.958615 3.054630 4.257747 4.665101 6.008827 35 H 4.881473 5.286019 6.701838 6.299293 7.006653 36 H 1.085500 2.132661 4.487574 3.914675 4.948959 37 H 4.931526 3.482881 1.080120 2.213031 2.945845 38 H 6.298002 4.843436 2.718704 2.735254 2.162814 39 H 8.230948 6.870041 5.065434 4.654237 3.406310 40 H 6.949547 6.155359 5.899272 4.635135 3.406676 41 H 4.469086 3.733141 4.042999 2.677174 2.147307 42 H 2.751395 4.143579 6.477044 6.201649 7.348361 43 H 3.087505 4.117196 6.093032 6.141302 7.420375 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915388 13.234805 13.615353 12.741328 11.366268 33 H 11.059128 12.181234 12.161585 11.016036 9.766790 34 H 6.927194 8.206857 8.663675 7.961050 6.633996 35 H 8.110606 8.966520 8.855076 7.865304 6.878603 36 H 6.272562 7.336753 7.316356 6.227179 4.935551 37 H 2.908947 4.244451 5.283744 5.315022 4.317032 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614890 9.729800 9.748679 8.658128 7.388871 43 H 8.522219 9.738166 9.983066 9.070087 7.753231 31 32 33 34 35 31 C 0.000000 32 H 15.027815 0.000000 33 H 13.451905 4.168890 0.000000 34 H 10.059804 5.528435 6.130690 0.000000 35 H 9.979681 7.858320 7.020301 4.186047 0.000000 36 H 8.635551 6.863314 4.858877 3.969628 5.129988 37 H 6.625994 9.746448 9.768513 4.952071 7.499031 38 H 4.586306 11.770614 11.274542 6.811260 8.469513 39 H 2.674192 14.048496 13.162280 8.984383 9.874927 40 H 2.674183 13.215456 11.196606 8.583015 8.040636 41 H 4.599892 10.737927 8.881047 6.244653 6.213006 42 H 11.057311 5.194254 2.568148 4.799899 6.247839 43 H 11.345531 4.809570 3.514777 4.755978 7.299747 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625614 2.241455 0.000000 39 H 8.337745 4.694556 2.459381 0.000000 40 H 6.546604 6.338039 4.959174 4.301959 0.000000 41 H 4.127713 4.792352 4.296570 4.958215 2.482336 42 H 2.485845 7.482591 8.848775 10.700281 8.921438 43 H 3.241836 6.968932 8.558065 10.611088 9.505067 41 42 43 41 H 0.000000 42 H 6.566545 0.000000 43 H 7.118998 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277563 0.0637767 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3777639302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000000 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3289 1197. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000131 -0.000000167 -0.000001090 2 9 0.000000233 0.000001516 0.000000002 3 9 0.000000223 0.000001283 0.000000956 4 8 0.000000071 0.000000779 -0.000000739 5 1 0.000000099 0.000001291 -0.000000923 6 7 0.000000395 0.000002585 0.000000171 7 7 0.000000172 0.000001832 -0.000000524 8 7 0.000000323 0.000001533 -0.000000016 9 7 -0.000000081 -0.000000668 -0.000000014 10 7 -0.000000471 -0.000003685 0.000000692 11 6 0.000000380 0.000002587 -0.000000366 12 6 0.000000180 0.000002046 0.000000149 13 6 0.000000150 0.000000972 -0.000000061 14 6 0.000000002 0.000000830 -0.000000224 15 6 0.000000149 0.000000906 0.000000245 16 6 0.000000100 0.000001079 -0.000000183 17 6 0.000000180 0.000001069 0.000000180 18 6 0.000000288 0.000001522 0.000000837 19 6 0.000000249 0.000001069 0.000001192 20 6 0.000000196 0.000001167 0.000000855 21 6 0.000000008 0.000000286 0.000000025 22 6 -0.000000011 -0.000000247 -0.000000252 23 6 -0.000000143 -0.000000883 -0.000001058 24 6 -0.000000151 -0.000001027 -0.000000442 25 6 -0.000000225 -0.000001636 -0.000000214 26 6 -0.000000341 -0.000002040 -0.000000524 27 6 -0.000000363 -0.000002541 -0.000000358 28 6 -0.000000355 -0.000002625 0.000000322 29 6 -0.000000313 -0.000002384 0.000000681 30 6 -0.000000216 -0.000001727 0.000000450 31 6 -0.000000393 -0.000003392 0.000000298 32 1 0.000000347 0.000002812 -0.000000700 33 1 0.000000342 0.000001851 0.000000791 34 1 0.000000105 0.000001026 -0.000000608 35 1 0.000000204 0.000001101 0.000001157 36 1 0.000000020 0.000000048 0.000000462 37 1 -0.000000233 -0.000000995 -0.000001362 38 1 -0.000000351 -0.000001949 -0.000001066 39 1 -0.000000441 -0.000002880 -0.000000682 40 1 -0.000000257 -0.000002437 0.000001113 41 1 -0.000000151 -0.000001488 0.000000708 42 1 0.000000144 0.000000823 0.000000450 43 1 0.000000068 0.000000759 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001089 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 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 31 54 DE= -2.73D-12 DEPred=-1.34D-11 R= 2.04D-01 Trust test= 2.04D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 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 --- 0.00019 0.00177 0.00292 0.00381 0.00842 Eigenvalues --- 0.01235 0.01515 0.01535 0.01709 0.01778 Eigenvalues --- 0.01811 0.01909 0.01971 0.02008 0.02085 Eigenvalues --- 0.02102 0.02147 0.02165 0.02178 0.02190 Eigenvalues --- 0.02206 0.02217 0.02241 0.02252 0.02389 Eigenvalues --- 0.02480 0.02520 0.02547 0.02629 0.02656 Eigenvalues --- 0.02876 0.03320 0.04371 0.05150 0.05763 Eigenvalues --- 0.05847 0.06032 0.06658 0.06775 0.07329 Eigenvalues --- 0.08202 0.08628 0.09173 0.10317 0.12758 Eigenvalues --- 0.13283 0.14386 0.15816 0.15915 0.15998 Eigenvalues --- 0.16003 0.16013 0.16023 0.16063 0.16173 Eigenvalues --- 0.16431 0.17024 0.17976 0.19678 0.20892 Eigenvalues --- 0.22006 0.22398 0.22793 0.22896 0.23890 Eigenvalues --- 0.23986 0.24192 0.24500 0.24770 0.24996 Eigenvalues --- 0.25500 0.26101 0.27152 0.27986 0.28813 Eigenvalues --- 0.29859 0.30254 0.30864 0.32092 0.32462 Eigenvalues --- 0.33353 0.34254 0.34372 0.34876 0.34978 Eigenvalues --- 0.35040 0.35276 0.35309 0.35324 0.35431 Eigenvalues --- 0.35476 0.35540 0.35592 0.35694 0.35960 Eigenvalues --- 0.36091 0.36575 0.38799 0.40213 0.42076 Eigenvalues --- 0.42508 0.44358 0.45787 0.45981 0.46586 Eigenvalues --- 0.46909 0.47889 0.48365 0.49373 0.50508 Eigenvalues --- 0.50824 0.51949 0.52158 0.52822 0.53896 Eigenvalues --- 0.55176 0.56541 0.57114 0.58965 0.61973 Eigenvalues --- 0.64745 0.68244 1.29902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.14470774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86473642D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05419 -0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94950 0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54360 -0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 0.00000 -0.00000 -0.00000 2.51841 R32 2.79268 -0.00000 0.00000 -0.00000 -0.00000 2.79268 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 0.00000 0.00000 0.00000 0.00000 2.58555 R35 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78776 0.00000 0.00000 0.00000 0.00000 2.78776 R37 2.64829 0.00000 0.00000 0.00000 0.00000 2.64829 R38 2.64707 0.00000 0.00000 0.00000 0.00000 2.64707 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71736 -0.00000 0.00000 -0.00000 -0.00000 2.71736 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 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A4 1.79498 -0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91217 0.00000 0.00000 -0.00000 -0.00000 1.91217 A6 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27355 0.00000 0.00000 -0.00000 -0.00000 2.27355 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99861 0.00000 0.00000 0.00000 0.00000 1.99861 A10 2.15959 -0.00000 0.00000 0.00000 0.00000 2.15959 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92413 0.00000 0.00000 0.00000 0.00000 1.92414 A16 1.88816 0.00000 0.00000 -0.00000 -0.00000 1.88816 A17 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A18 1.96310 -0.00000 0.00000 -0.00000 -0.00000 1.96310 A19 1.87329 -0.00000 0.00000 0.00000 0.00000 1.87329 A20 1.91045 0.00000 0.00000 -0.00000 -0.00000 1.91045 A21 1.97947 -0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00587 0.00000 0.00000 0.00000 0.00000 2.00587 A23 2.00199 -0.00000 0.00000 -0.00000 -0.00000 2.00199 A24 2.11739 0.00000 0.00000 -0.00000 -0.00000 2.11739 A25 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0.00000 0.00000 0.00000 2.10120 A63 2.07536 0.00000 0.00000 -0.00000 -0.00000 2.07536 A64 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A65 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A66 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A67 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A68 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A69 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A71 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A72 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A74 2.07831 -0.00000 0.00000 -0.00000 -0.00000 2.07831 A75 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A76 3.14167 0.00000 0.00000 0.00000 0.00000 3.14167 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00863 -0.00000 0.00000 -0.00000 -0.00000 0.00863 D2 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D3 -0.00913 0.00000 0.00000 0.00000 0.00000 -0.00913 D4 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0.00000 -0.00000 -0.00000 -2.56017 D41 2.45103 0.00000 0.00000 0.00001 0.00001 2.45104 D42 -0.06914 -0.00000 0.00000 0.00000 0.00000 -0.06914 D43 0.07406 -0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66936 -0.00000 0.00000 -0.00000 -0.00000 2.66935 D45 -2.39719 -0.00000 0.00000 -0.00000 -0.00000 -2.39719 D46 0.19810 0.00000 0.00000 0.00000 0.00000 0.19810 D47 -2.87041 -0.00000 0.00000 -0.00002 -0.00002 -2.87043 D48 0.28624 -0.00000 0.00000 -0.00002 -0.00002 0.28623 D49 -0.28140 -0.00000 0.00000 -0.00001 -0.00001 -0.28142 D50 2.87525 0.00000 0.00000 -0.00001 -0.00001 2.87524 D51 2.29896 -0.00000 0.00000 -0.00002 -0.00002 2.29894 D52 -0.82758 -0.00000 0.00000 -0.00002 -0.00002 -0.82760 D53 0.06276 0.00000 0.00000 0.00003 0.00003 0.06279 D54 3.06686 0.00000 0.00000 0.00002 0.00002 3.06688 D55 -2.48365 0.00000 0.00000 0.00002 0.00002 -2.48363 D56 0.52045 0.00000 0.00000 0.00001 0.00001 0.52046 D57 1.23014 0.00000 0.00000 0.00003 0.00003 1.23016 D58 -2.04895 0.00000 0.00000 0.00002 0.00002 -2.04893 D59 -0.20630 0.00000 0.00000 0.00001 0.00001 -0.20630 D60 -2.55840 0.00000 0.00000 0.00001 0.00001 -2.55839 D61 2.32198 -0.00000 0.00000 -0.00000 -0.00000 2.32198 D62 -0.03011 0.00000 0.00000 -0.00000 -0.00000 -0.03011 D63 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D64 -0.20994 0.00000 0.00000 0.00000 0.00000 -0.20993 D65 -0.02275 0.00000 0.00000 0.00000 0.00000 -0.02274 D66 2.91649 -0.00000 0.00000 0.00000 0.00000 2.91649 D67 -2.83357 -0.00000 0.00000 0.00000 0.00000 -2.83357 D68 0.50842 0.00000 0.00000 0.00001 0.00001 0.50843 D69 0.50625 0.00000 0.00000 0.00000 0.00000 0.50625 D70 -2.43494 0.00000 0.00000 0.00001 0.00001 -2.43494 D71 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 -0.27051 D72 2.65563 -0.00000 0.00000 -0.00001 -0.00001 2.65563 D73 2.74633 -0.00000 0.00000 -0.00001 -0.00001 2.74632 D74 -0.25218 -0.00000 0.00000 -0.00001 -0.00001 -0.25219 D75 -0.11338 -0.00000 0.00000 0.00001 0.00001 -0.11337 D76 3.01498 0.00000 0.00000 0.00001 0.00001 3.01499 D77 1.20614 0.00000 0.00000 0.00000 0.00000 1.20614 D78 -1.94868 0.00000 0.00000 0.00001 0.00001 -1.94868 D79 -2.73060 -0.00000 0.00000 0.00000 0.00000 -2.73059 D80 0.39777 0.00000 0.00000 0.00001 0.00001 0.39777 D81 0.00826 -0.00000 0.00000 -0.00000 -0.00000 0.00826 D82 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D83 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D84 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D85 -3.05711 -0.00000 0.00000 -0.00004 -0.00004 -3.05715 D86 0.08579 -0.00000 0.00000 -0.00004 -0.00004 0.08575 D87 0.09083 -0.00000 0.00000 -0.00004 -0.00004 0.09079 D88 -3.04946 0.00000 0.00000 -0.00004 -0.00004 -3.04950 D89 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D90 0.01216 0.00000 0.00000 -0.00000 -0.00000 0.01215 D91 0.00501 0.00000 0.00000 -0.00000 -0.00000 0.00501 D92 -3.13073 -0.00000 0.00000 -0.00001 -0.00001 -3.13074 D93 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00390 -0.00000 0.00000 0.00000 0.00000 -0.00390 D96 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D97 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D98 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D99 3.13327 0.00000 0.00000 0.00000 0.00000 3.13328 D100 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00551 D101 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D103 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D104 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D105 0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.589080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645073 5.301651 7.296095 2 9 0 -1.111904 7.922478 3.842324 3 9 0 3.888867 9.620144 3.882929 4 8 0 3.114637 5.624688 4.903581 5 1 0 3.256934 5.387659 3.965532 6 7 0 5.257051 7.456356 0.950443 7 7 0 4.349959 6.052618 2.458212 8 7 0 4.951454 7.088105 3.082313 9 7 0 2.053996 7.542726 8.479278 10 7 0 -0.390135 9.412758 15.447106 11 6 0 4.556474 6.319411 1.181185 12 6 0 5.483784 7.914211 2.169970 13 6 0 4.939313 7.173493 4.534688 14 6 0 3.539401 6.927130 5.063147 15 6 0 2.419420 8.005672 4.927136 16 6 0 1.063408 7.509879 4.594762 17 6 0 0.117154 8.360954 4.154737 18 6 0 0.345961 9.792247 4.256787 19 6 0 1.633681 10.180347 4.202858 20 6 0 2.659089 9.344726 4.365090 21 6 0 3.075006 7.578011 6.296457 22 6 0 2.295471 6.918093 7.364537 23 6 0 1.007586 5.523155 8.871695 24 6 0 1.323177 6.765204 9.350993 25 6 0 0.953159 7.318317 10.667590 26 6 0 0.298460 6.535076 11.627726 27 6 0 -0.050270 7.068881 12.857938 28 6 0 0.258133 8.404334 13.144498 29 6 0 0.915309 9.196442 12.196911 30 6 0 1.258363 8.651921 10.968425 31 6 0 -0.100988 8.962878 14.419959 32 1 0 4.188710 5.671973 0.398412 33 1 0 6.011340 8.818178 2.437790 34 1 0 0.834116 6.459079 4.721711 35 1 0 -0.485221 10.428323 4.556037 36 1 0 3.702312 8.371883 6.689604 37 1 0 0.442923 4.734774 9.347374 38 1 0 0.061319 5.497369 11.420275 39 1 0 -0.556430 6.459293 13.597805 40 1 0 1.151906 10.229512 12.425681 41 1 0 1.766807 9.255947 10.226576 42 1 0 5.325789 8.148497 4.820420 43 1 0 5.584403 6.391608 4.944411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137916 0.000000 3 F 5.944215 5.281234 0.000000 4 O 2.826322 4.926434 4.195811 0.000000 5 H 3.701099 5.052448 4.280198 0.977940 0.000000 6 N 7.612912 7.010267 3.892735 4.855125 4.167822 7 N 5.593342 5.936673 3.869065 2.772900 1.977091 8 N 5.646196 6.167504 2.860297 2.971952 2.557927 9 N 2.567014 5.627475 5.367386 4.193976 5.144441 10 N 9.353195 11.722322 12.332196 11.738774 12.701538 11 C 6.848665 6.463899 4.317402 4.051884 3.210849 12 C 6.916526 6.804406 2.896239 4.281051 3.816592 13 C 4.688409 6.136577 2.741228 2.421635 2.518638 14 C 3.349137 4.910780 2.960974 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480517 2.912062 16 C 3.537202 2.338458 3.597658 2.803008 3.116296 17 C 4.643490 1.341807 3.985632 4.127084 4.328336 18 C 5.575889 2.406904 3.566732 5.045043 5.287626 19 C 5.776670 3.572981 2.345644 4.841309 5.065682 20 C 5.095633 4.064046 1.349328 3.786314 4.021870 21 C 2.868065 4.865351 3.264628 2.399405 3.203740 22 C 1.743728 5.002497 4.686319 2.898315 3.849658 23 C 1.714051 5.961842 7.069292 4.493985 5.398922 24 C 2.543268 6.133052 6.680806 4.928445 5.885595 25 C 3.989068 7.156378 7.742636 6.384682 7.345229 26 C 4.700823 8.032838 9.076924 7.346685 8.293271 27 C 6.077121 9.117949 10.128007 8.681827 9.635299 28 C 6.764176 9.414862 10.021831 9.154167 10.116647 29 C 6.302377 8.690897 8.839901 8.413509 9.367263 30 C 4.985967 7.545301 7.619794 7.027960 7.980614 31 C 8.197729 10.676645 11.286272 10.585141 11.547851 32 H 7.361064 6.709830 5.274450 4.631676 3.697755 33 H 7.418449 7.315437 2.690069 4.966829 4.657168 34 H 2.936791 2.588793 4.475198 2.435172 2.754958 35 H 6.191029 2.679809 4.498764 6.012876 6.305609 36 H 3.745182 5.611207 3.077399 3.329011 4.065036 37 H 2.444230 6.548627 8.099477 5.260922 6.108120 38 H 4.422154 8.042571 9.405264 7.197657 8.111546 39 H 6.774829 9.880226 11.141385 9.474325 10.414933 40 H 7.130195 9.171764 8.991156 9.035414 9.972401 41 H 4.923312 7.129081 6.699077 6.583082 7.508981 42 H 5.270785 6.515493 2.260394 3.356445 3.554325 43 H 4.715585 6.956917 3.798030 2.586421 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614008 6.142408 0.000000 10 N 15.680289 14.229209 13.668383 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412794 12 C 1.322227 2.198675 1.340968 7.190884 14.595578 13 C 3.609402 2.432170 1.454933 4.901140 12.349016 14 C 4.488289 2.864867 2.437931 3.775624 11.377443 15 C 4.916095 3.692829 3.264429 3.600772 10.979219 16 C 5.556129 4.182089 4.193125 4.008965 11.113375 17 C 6.124079 5.111091 5.112797 4.808587 11.352587 18 C 6.364520 5.766428 5.468303 5.080074 11.220922 19 C 5.579171 5.240239 4.671745 5.041971 11.450683 20 C 4.687767 4.163315 3.463060 4.532095 11.494063 21 C 5.775465 4.322552 3.753903 2.410064 9.955293 22 C 7.085286 5.389062 5.041883 1.300433 8.874895 23 C 9.194643 7.251521 7.177751 2.308166 7.766509 24 C 9.301736 7.561720 7.250172 1.377869 6.863496 25 C 10.628522 8.974081 8.577632 2.459860 5.388404 26 C 11.808504 10.036304 9.745783 3.742992 4.831447 27 C 13.042478 11.337950 10.980913 4.881099 3.508996 28 C 13.212980 11.682051 11.180666 5.072650 2.595991 29 C 12.180380 10.794568 10.188790 4.225184 3.509237 30 C 10.852596 9.420088 8.847327 2.838873 4.832701 31 C 14.574157 13.090605 12.553253 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168565 33 H 2.153070 3.226287 2.128831 7.333957 14.511193 34 H 5.897405 4.201165 4.476134 4.096549 11.191832 35 H 7.403147 6.850302 6.548767 5.492368 10.938729 36 H 6.016093 4.868584 4.027529 2.570482 9.722416 37 H 10.054416 8.028835 8.069449 3.351678 7.732028 38 H 11.851188 9.950845 9.796197 4.099234 5.634665 39 H 13.955160 12.179022 11.887295 5.847006 3.488627 40 H 12.498948 11.270511 10.564257 4.858671 3.489124 41 H 10.073082 8.790988 8.116773 2.463870 5.650745 42 H 3.931985 3.305296 2.070163 4.945587 12.132460 43 H 4.146399 2.796418 2.086419 5.126805 12.455081 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630619 4.123186 2.682610 1.560804 0.000000 16 C 5.027050 5.057947 3.890938 2.586410 1.481571 17 C 5.719919 5.739303 4.980727 3.820057 2.454232 18 C 6.264850 5.854832 5.294713 4.365452 2.817880 19 C 5.707894 4.908289 4.480903 3.867206 2.423051 20 C 4.784334 3.852768 3.153163 2.665896 1.471870 21 C 5.472187 4.789900 2.596749 1.469817 1.577253 22 C 6.610929 6.175849 3.881130 2.616073 2.671912 23 C 8.507207 8.406344 6.082082 4.783960 4.869878 24 C 8.797653 8.378422 6.036549 4.829440 4.723454 25 C 10.196743 9.648378 7.315933 6.184776 5.964493 26 C 11.283058 10.873764 8.500370 7.331514 7.180461 27 C 12.574989 12.065364 9.704812 8.582808 8.359100 28 C 12.881906 12.165029 9.877108 8.846304 8.506182 29 C 11.953309 11.092999 8.887890 7.932605 7.518637 30 C 10.588116 9.788320 7.558314 6.561276 6.185698 31 C 14.280932 13.503763 11.239445 10.244347 9.868251 32 H 1.080351 3.137398 4.463938 4.874092 5.393133 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139142 5.499837 4.171092 2.766626 2.224262 35 H 7.327447 6.902398 6.326132 5.358460 3.800512 36 H 5.940111 4.879570 2.758618 2.181562 2.210479 37 H 9.280032 9.329213 7.023305 5.722691 5.843271 38 H 11.212544 10.991470 8.603228 7.386092 7.349359 39 H 13.428843 13.007552 10.623247 9.478138 9.296638 40 H 12.382191 11.371253 9.271002 8.415032 7.923397 41 H 9.910832 8.973577 6.840980 5.935190 5.483899 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734817 4.063347 3.637682 2.650368 22 C 3.088663 4.138807 4.660414 4.590913 3.875235 23 C 4.716179 5.576348 6.321413 6.624158 6.135255 24 C 4.821177 5.567942 6.005737 6.185702 5.770426 25 C 6.076848 6.648552 6.898363 7.102611 6.836522 26 C 7.141286 7.694950 8.058670 8.378513 8.137112 27 C 8.349541 8.800181 9.030699 9.350258 9.200466 28 C 8.634032 8.990971 8.995856 9.219506 9.150243 29 C 7.788394 8.124755 7.982775 8.086347 8.024972 30 C 6.478105 6.914721 6.868690 6.946211 6.785724 31 C 10.000076 10.285168 10.206747 10.434580 10.433802 32 H 5.545698 6.157773 6.828649 6.428641 5.618130 33 H 5.553937 6.156168 6.029435 4.912726 3.902477 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381909 3.705899 2.727289 37 H 5.538368 6.341828 7.176455 7.585395 7.140462 38 H 7.186237 7.809692 8.357186 8.746069 8.445485 39 H 9.207735 9.656167 9.958791 10.339626 10.193543 40 H 8.290206 8.542291 8.220193 8.237071 8.247883 41 H 5.938085 6.355281 6.159936 6.095689 5.929677 42 H 4.315860 5.255298 5.274304 4.259280 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100766 4.723298 3.020356 2.507293 1.401414 27 C 7.285574 5.975174 4.404368 3.778524 2.422130 28 C 7.450721 6.306157 5.207659 4.267523 2.792413 29 C 6.488371 5.517931 4.955665 3.765173 2.422315 30 C 5.126476 4.131557 3.774698 2.485959 1.400768 31 C 8.831539 7.726781 6.621470 5.705475 4.230376 32 H 6.297639 7.325576 9.051974 9.463358 10.891981 33 H 5.004937 6.456845 8.791466 8.601509 9.775704 34 H 2.958619 3.054633 4.257748 4.665099 6.008822 35 H 4.881451 5.285985 6.701794 6.299234 7.006579 36 H 1.085500 2.132661 4.487574 3.914676 4.948961 37 H 4.931526 3.482881 1.080120 2.213031 2.945846 38 H 6.298007 4.843440 2.718703 2.735255 2.162815 39 H 8.230950 6.870042 5.065434 4.654237 3.406310 40 H 6.949543 6.155357 5.899274 4.635135 3.406676 41 H 4.469081 3.733138 4.043000 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201652 7.348366 43 H 3.087500 4.117192 6.093031 6.141301 7.420376 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234807 13.615357 12.741335 11.366275 33 H 11.059136 12.181242 12.161590 11.016037 9.766789 34 H 6.927175 8.206838 8.663667 7.961053 6.634002 35 H 8.110506 8.966415 8.854986 7.865238 6.878547 36 H 6.272569 7.336759 7.316357 6.227175 4.935546 37 H 2.908945 4.244451 5.283746 5.315026 4.317035 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614905 9.729814 9.748686 8.658126 7.388867 43 H 8.522234 9.738180 9.983068 9.070076 7.753217 31 32 33 34 35 31 C 0.000000 32 H 15.027820 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059794 5.528450 6.130685 0.000000 35 H 9.979585 7.858394 7.020317 4.186048 0.000000 36 H 8.635552 6.863323 4.858880 3.969632 5.129960 37 H 6.625996 9.746445 9.768511 4.952072 7.498990 38 H 4.586306 11.770613 11.274554 6.811231 8.469403 39 H 2.674192 14.048495 13.162291 8.984357 9.874808 40 H 2.674183 13.215466 11.196604 8.583025 8.040585 41 H 4.599892 10.737938 8.881042 6.244672 6.212979 42 H 11.057318 5.194254 2.568147 4.799897 6.247827 43 H 11.345533 4.809568 3.514779 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625625 2.241449 0.000000 39 H 8.337753 4.694555 2.459380 0.000000 40 H 6.546597 6.338042 4.959174 4.301958 0.000000 41 H 4.127702 4.792355 4.296570 4.958214 2.482336 42 H 2.485846 7.482593 8.848798 10.700300 8.921430 43 H 3.241829 6.968931 8.558092 10.611110 9.505048 41 42 43 41 H 0.000000 42 H 6.566531 0.000000 43 H 7.118971 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277564 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3778842185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000028 -0.000023 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3405 2672. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3226 239. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000035 -0.000000066 -0.000001106 2 9 0.000000106 0.000001477 -0.000000126 3 9 0.000000253 0.000001312 0.000001027 4 8 0.000000049 0.000000822 -0.000000815 5 1 0.000000134 0.000001312 -0.000000879 6 7 0.000000381 0.000002584 0.000000281 7 7 0.000000149 0.000001884 -0.000000515 8 7 0.000000311 0.000001726 -0.000000084 9 7 -0.000000070 -0.000000742 -0.000000087 10 7 -0.000000460 -0.000003724 0.000000692 11 6 0.000000322 0.000002477 -0.000000541 12 6 0.000000290 0.000001983 0.000000309 13 6 0.000000233 0.000000962 -0.000000085 14 6 0.000000106 0.000000655 -0.000000223 15 6 -0.000000074 0.000001025 0.000000115 16 6 0.000000240 0.000001037 -0.000000010 17 6 0.000000292 0.000001100 0.000000365 18 6 0.000000127 0.000001214 0.000000819 19 6 0.000000563 0.000001276 0.000001097 20 6 0.000000122 0.000001057 0.000000818 21 6 -0.000000046 0.000000231 0.000000150 22 6 -0.000000094 -0.000000255 -0.000000293 23 6 -0.000000222 -0.000000818 -0.000000962 24 6 -0.000000164 -0.000001025 -0.000000380 25 6 -0.000000248 -0.000001641 -0.000000201 26 6 -0.000000286 -0.000002047 -0.000000560 27 6 -0.000000346 -0.000002621 -0.000000367 28 6 -0.000000373 -0.000002697 0.000000308 29 6 -0.000000288 -0.000002309 0.000000583 30 6 -0.000000256 -0.000001734 0.000000414 31 6 -0.000000399 -0.000003278 0.000000399 32 1 0.000000303 0.000002843 -0.000000732 33 1 0.000000289 0.000001798 0.000000765 34 1 0.000000096 0.000001116 -0.000000572 35 1 0.000000147 0.000001199 0.000001066 36 1 0.000000064 0.000000047 0.000000427 37 1 -0.000000248 -0.000001052 -0.000001368 38 1 -0.000000302 -0.000001963 -0.000001053 39 1 -0.000000402 -0.000002907 -0.000000653 40 1 -0.000000282 -0.000002409 0.000001101 41 1 -0.000000188 -0.000001458 0.000000717 42 1 0.000000161 0.000000855 0.000000454 43 1 0.000000048 0.000000757 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000068 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 31 55 DE= 9.09D-12 DEPred=-9.59D-12 R=-9.48D-01 Trust test=-9.48D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 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 --- 0.00036 0.00178 0.00268 0.00299 0.00803 Eigenvalues --- 0.01242 0.01511 0.01532 0.01695 0.01770 Eigenvalues --- 0.01809 0.01908 0.01962 0.01997 0.02084 Eigenvalues --- 0.02100 0.02146 0.02164 0.02173 0.02190 Eigenvalues --- 0.02206 0.02215 0.02235 0.02259 0.02389 Eigenvalues --- 0.02462 0.02513 0.02533 0.02616 0.02654 Eigenvalues --- 0.02854 0.03312 0.04282 0.05173 0.05748 Eigenvalues --- 0.05808 0.06008 0.06657 0.06744 0.07334 Eigenvalues --- 0.08099 0.08607 0.09198 0.10271 0.12695 Eigenvalues --- 0.13376 0.14327 0.15785 0.15915 0.15995 Eigenvalues --- 0.16003 0.16012 0.16026 0.16064 0.16172 Eigenvalues --- 0.16372 0.16985 0.17973 0.19676 0.20924 Eigenvalues --- 0.22010 0.22404 0.22797 0.22888 0.23880 Eigenvalues --- 0.24015 0.24186 0.24503 0.24776 0.24997 Eigenvalues --- 0.25508 0.26085 0.27132 0.27978 0.28907 Eigenvalues --- 0.29842 0.30425 0.30964 0.32151 0.32434 Eigenvalues --- 0.33375 0.34368 0.34414 0.34824 0.34980 Eigenvalues --- 0.35044 0.35275 0.35317 0.35323 0.35431 Eigenvalues --- 0.35477 0.35546 0.35591 0.35711 0.35957 Eigenvalues --- 0.36095 0.36776 0.38886 0.40200 0.42070 Eigenvalues --- 0.42507 0.44138 0.45788 0.45899 0.46551 Eigenvalues --- 0.46897 0.47890 0.48291 0.49374 0.50578 Eigenvalues --- 0.50943 0.51901 0.52191 0.52821 0.53862 Eigenvalues --- 0.55182 0.56514 0.56961 0.58956 0.61927 Eigenvalues --- 0.64671 0.68359 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.13628764D-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: 0.10097 0.89903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 -0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 0.00000 -0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 0.00000 -0.00000 2.78143 R25 2.98058 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 -0.00000 0.00000 0.00000 2.74587 R29 2.54360 0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 0.00000 -0.00000 -0.00000 2.51841 R32 2.79268 -0.00000 0.00000 -0.00000 -0.00000 2.79268 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 -0.00000 -0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78776 -0.00000 -0.00000 0.00000 -0.00000 2.78776 R37 2.64829 -0.00000 -0.00000 0.00000 -0.00000 2.64829 R38 2.64707 0.00000 -0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R41 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R44 2.71736 -0.00000 0.00000 -0.00000 -0.00000 2.71736 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 2.04728 -0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.87030 -0.00000 -0.00000 0.00000 0.00000 1.87030 A3 1.79477 0.00000 0.00000 -0.00000 0.00000 1.79477 A4 1.79498 -0.00000 0.00000 -0.00000 -0.00000 1.79498 A5 1.91217 -0.00000 0.00000 -0.00000 -0.00000 1.91217 A6 2.09745 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A7 2.27355 -0.00000 0.00000 0.00000 0.00000 2.27355 A8 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 A9 1.99861 -0.00000 -0.00000 0.00000 0.00000 1.99861 A10 2.15959 0.00000 -0.00000 0.00000 0.00000 2.15959 A11 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 0.00000 -0.00000 0.00000 0.00000 1.92423 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14201 -0.00000 0.00000 -0.00000 0.00000 2.14201 A15 1.92414 -0.00000 -0.00000 0.00000 0.00000 1.92414 A16 1.88816 -0.00000 0.00000 -0.00000 -0.00000 1.88816 A17 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A18 1.96310 0.00000 0.00000 -0.00000 0.00000 1.96310 A19 1.87329 -0.00000 -0.00000 0.00000 -0.00000 1.87329 A20 1.91045 0.00000 0.00000 -0.00000 0.00000 1.91045 A21 1.97948 -0.00000 -0.00000 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0.00000 3.06688 D55 -2.48363 -0.00000 -0.00002 0.00002 0.00000 -2.48363 D56 0.52046 -0.00000 -0.00001 0.00001 0.00000 0.52046 D57 1.23016 -0.00000 -0.00003 0.00003 0.00000 1.23017 D58 -2.04893 -0.00000 -0.00002 0.00002 0.00000 -2.04892 D59 -0.20630 0.00000 -0.00001 0.00001 0.00000 -0.20630 D60 -2.55839 0.00000 -0.00001 0.00001 0.00000 -2.55839 D61 2.32198 0.00000 0.00000 -0.00000 0.00000 2.32198 D62 -0.03011 0.00000 0.00000 -0.00000 0.00000 -0.03011 D63 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D64 -0.20993 0.00000 -0.00000 0.00000 0.00000 -0.20993 D65 -0.02274 -0.00000 -0.00000 0.00000 -0.00000 -0.02275 D66 2.91649 0.00000 -0.00000 0.00000 -0.00000 2.91649 D67 -2.83357 0.00000 -0.00000 0.00000 -0.00000 -2.83357 D68 0.50843 0.00000 -0.00001 0.00001 0.00000 0.50843 D69 0.50625 -0.00000 -0.00000 0.00000 -0.00000 0.50625 D70 -2.43494 -0.00000 -0.00001 0.00001 0.00000 -2.43494 D71 -0.27051 0.00000 0.00000 -0.00000 0.00000 -0.27051 D72 2.65563 0.00000 0.00001 -0.00001 0.00000 2.65563 D73 2.74632 0.00000 0.00001 -0.00001 -0.00000 2.74632 D74 -0.25219 0.00000 0.00001 -0.00001 -0.00000 -0.25219 D75 -0.11337 0.00000 -0.00001 0.00001 0.00000 -0.11337 D76 3.01499 -0.00000 -0.00001 0.00001 0.00000 3.01499 D77 1.20614 0.00000 -0.00000 0.00000 -0.00000 1.20614 D78 -1.94868 -0.00000 -0.00000 0.00000 -0.00000 -1.94868 D79 -2.73059 0.00000 -0.00000 0.00000 -0.00000 -2.73059 D80 0.39777 0.00000 -0.00001 0.00001 -0.00000 0.39777 D81 0.00826 -0.00000 0.00000 -0.00000 0.00000 0.00826 D82 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D83 -3.13209 -0.00000 0.00000 0.00000 0.00001 -3.13209 D84 0.00341 0.00000 0.00000 -0.00000 0.00000 0.00341 D85 -3.05715 0.00000 0.00004 0.00001 0.00004 -3.05711 D86 0.08575 0.00000 0.00003 0.00001 0.00004 0.08579 D87 0.09079 0.00000 0.00004 0.00001 0.00005 0.09084 D88 -3.04950 0.00000 0.00003 0.00001 0.00005 -3.04945 D89 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13528 D90 0.01215 0.00000 0.00000 0.00000 0.00001 0.01216 D91 0.00501 -0.00000 0.00000 0.00000 0.00000 0.00501 D92 -3.13074 0.00000 0.00000 0.00000 0.00001 -3.13073 D93 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00390 -0.00000 -0.00000 -0.00000 -0.00000 -0.00390 D96 3.13883 0.00000 -0.00000 -0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D99 3.13328 -0.00000 -0.00000 -0.00000 -0.00000 3.13327 D100 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00552 D101 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D103 3.13774 -0.00000 -0.00000 -0.00000 -0.00000 3.13774 D104 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.910873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645062 5.301654 7.296090 2 9 0 -1.111900 7.922505 3.842326 3 9 0 3.888881 9.620141 3.882934 4 8 0 3.114628 5.624688 4.903578 5 1 0 3.256924 5.387659 3.965530 6 7 0 5.257048 7.456350 0.950443 7 7 0 4.349955 6.052611 2.458210 8 7 0 4.951454 7.088095 3.082313 9 7 0 2.053998 7.542725 8.479278 10 7 0 -0.390145 9.412755 15.447103 11 6 0 4.556468 6.319406 1.181184 12 6 0 5.483784 7.914202 2.169970 13 6 0 4.939313 7.173481 4.534687 14 6 0 3.539399 6.927127 5.063146 15 6 0 2.419425 8.005675 4.927138 16 6 0 1.063410 7.509891 4.594762 17 6 0 0.117161 8.360973 4.154740 18 6 0 0.345976 9.792264 4.256793 19 6 0 1.633699 10.180356 4.202866 20 6 0 2.659103 9.344728 4.365095 21 6 0 3.075008 7.578007 6.296458 22 6 0 2.295470 6.918092 7.364536 23 6 0 1.007577 5.523159 8.871691 24 6 0 1.323176 6.765204 9.350992 25 6 0 0.953159 7.318316 10.667589 26 6 0 0.298503 6.535060 11.627743 27 6 0 -0.050229 7.068865 12.857955 28 6 0 0.258128 8.404332 13.144497 29 6 0 0.915263 9.196455 12.196893 30 6 0 1.258320 8.651934 10.968407 31 6 0 -0.100995 8.962875 14.419957 32 1 0 4.188702 5.671971 0.398410 33 1 0 6.011344 8.818167 2.437791 34 1 0 0.834111 6.459092 4.721708 35 1 0 -0.485202 10.428345 4.556045 36 1 0 3.702319 8.371875 6.689606 37 1 0 0.442905 4.734782 9.347367 38 1 0 0.061402 5.497341 11.420307 39 1 0 -0.556356 6.459265 13.597835 40 1 0 1.151826 10.229535 12.425649 41 1 0 1.766732 9.255971 10.226546 42 1 0 5.325796 8.148483 4.820421 43 1 0 5.584398 6.391592 4.944410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137917 0.000000 3 F 5.944215 5.281234 0.000000 4 O 2.826321 4.926435 4.195811 0.000000 5 H 3.701099 5.052450 4.280198 0.977940 0.000000 6 N 7.612910 7.010263 3.892733 4.855124 4.167821 7 N 5.593341 5.936677 3.869068 2.772900 1.977092 8 N 5.646196 6.167505 2.860299 2.971952 2.557927 9 N 2.567014 5.627475 5.367386 4.193976 5.144440 10 N 9.353194 11.722314 12.332197 11.738774 12.701537 11 C 6.848663 6.463900 4.317404 4.051883 3.210849 12 C 6.916524 6.804403 2.896237 4.281050 3.816590 13 C 4.688409 6.136577 2.741228 2.421635 2.518638 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480517 2.912062 16 C 3.537203 2.338458 3.597658 2.803008 3.116297 17 C 4.643490 1.341807 3.985632 4.127085 4.328338 18 C 5.575889 2.406904 3.566732 5.045043 5.287627 19 C 5.776669 3.572981 2.345644 4.841309 5.065683 20 C 5.095632 4.064046 1.349328 3.786314 4.021871 21 C 2.868065 4.865352 3.264628 2.399405 3.203740 22 C 1.743728 5.002497 4.686319 2.898314 3.849657 23 C 1.714051 5.961842 7.069292 4.493984 5.398921 24 C 2.543267 6.133053 6.680806 4.928444 5.885594 25 C 3.989068 7.156377 7.742636 6.384681 7.345228 26 C 4.700822 8.032868 9.076927 7.346681 8.293268 27 C 6.077120 9.117972 10.128011 8.681824 9.635296 28 C 6.764175 9.414857 10.021832 9.154166 10.116646 29 C 6.302376 8.690865 8.839900 8.413511 9.367264 30 C 4.985967 7.545267 7.619791 7.027962 7.980615 31 C 8.197728 10.676638 11.286274 10.585140 11.547851 32 H 7.361062 6.709831 5.274452 4.631675 3.697755 33 H 7.418447 7.315431 2.690065 4.966828 4.657167 34 H 2.936792 2.588793 4.475198 2.435173 2.754959 35 H 6.191028 2.679810 4.498764 6.012876 6.305611 36 H 3.745182 5.611207 3.077399 3.329011 4.065036 37 H 2.444230 6.548624 8.099476 5.260922 6.108120 38 H 4.422153 8.042628 9.405269 7.197650 8.111541 39 H 6.774828 9.880267 11.141391 9.474321 10.414930 40 H 7.130195 9.171712 8.991152 9.035417 9.972404 41 H 4.923312 7.129019 6.699071 6.583086 7.508984 42 H 5.270785 6.515494 2.260394 3.356445 3.554324 43 H 4.715584 6.956917 3.798031 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614009 6.142408 0.000000 10 N 15.680289 14.229211 13.668386 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412795 12 C 1.322227 2.198675 1.340968 7.190883 14.595580 13 C 3.609402 2.432169 1.454933 4.901141 12.349020 14 C 4.488287 2.864868 2.437932 3.775624 11.377444 15 C 4.916093 3.692832 3.264431 3.600772 10.979218 16 C 5.556126 4.182092 4.193126 4.008966 11.113371 17 C 6.124076 5.111095 5.112799 4.808586 11.352580 18 C 6.364517 5.766433 5.468305 5.080074 11.220915 19 C 5.579169 5.240243 4.671747 5.041970 11.450678 20 C 4.687765 4.163319 3.463062 4.532094 11.494062 21 C 5.775464 4.322554 3.753904 2.410064 9.955295 22 C 7.085285 5.389063 5.041884 1.300433 8.874895 23 C 9.194641 7.251521 7.177751 2.308167 7.766507 24 C 9.301734 7.561720 7.250172 1.377869 6.863496 25 C 10.628521 8.974081 8.577633 2.459860 5.388404 26 C 11.808501 10.036302 9.745778 3.742991 4.831447 27 C 13.042476 11.337948 10.980910 4.881098 3.508996 28 C 13.212980 11.682053 11.180668 5.072650 2.595991 29 C 12.180382 10.794572 10.188797 4.225186 3.509237 30 C 10.852597 9.420093 8.847334 2.838875 4.832701 31 C 14.574158 13.090607 12.553256 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168565 33 H 2.153070 3.226287 2.128831 7.333956 14.511196 34 H 5.897401 4.201167 4.476134 4.096550 11.191829 35 H 7.403145 6.850306 6.548770 5.492367 10.938720 36 H 6.016092 4.868586 4.027530 2.570482 9.722420 37 H 10.054414 8.028835 8.069449 3.351677 7.732023 38 H 11.851182 9.950839 9.796186 4.099230 5.634665 39 H 13.955156 12.179019 11.887288 5.847004 3.488627 40 H 12.498951 11.270517 10.564268 4.858674 3.489124 41 H 10.073085 8.790995 8.116786 2.463875 5.650745 42 H 3.931985 3.305296 2.070163 4.945588 12.132466 43 H 4.146401 2.796417 2.086418 5.126805 12.455085 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123183 2.682611 1.560804 0.000000 16 C 5.027050 5.057944 3.890939 2.586411 1.481571 17 C 5.719920 5.739300 4.980728 3.820057 2.454232 18 C 6.264851 5.854829 5.294714 4.365452 2.817881 19 C 5.707896 4.908287 4.480903 3.867206 2.423050 20 C 4.784335 3.852766 3.153163 2.665895 1.471870 21 C 5.472187 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671912 23 C 8.507206 8.406342 6.082082 4.783960 4.869878 24 C 8.797652 8.378421 6.036549 4.829439 4.723454 25 C 10.196742 9.648377 7.315934 6.184776 5.964493 26 C 11.283057 10.873759 8.500361 7.331511 7.180468 27 C 12.574988 12.065360 9.704806 8.582806 8.359106 28 C 12.881906 12.165030 9.877110 8.846305 8.506181 29 C 11.953310 11.093004 8.887901 7.932609 7.518630 30 C 10.588117 9.788325 7.558326 6.561280 6.185689 31 C 14.280932 13.503765 11.239448 10.244348 9.868251 32 H 1.080351 3.137398 4.463938 4.874092 5.393134 33 H 3.152702 1.080370 2.872493 4.071736 4.445096 34 H 5.139141 5.499834 4.171092 2.766626 2.224262 35 H 7.327449 6.902396 6.326133 5.358460 3.800512 36 H 5.940111 4.879569 2.758619 2.181562 2.210478 37 H 9.280032 9.329212 7.023306 5.722692 5.843270 38 H 11.212540 10.991460 8.603210 7.386085 7.349371 39 H 13.428841 13.007546 10.623236 9.478134 9.296647 40 H 12.382193 11.371261 9.271020 8.415038 7.923385 41 H 9.910833 8.973585 6.841001 5.935197 5.483883 42 H 4.145050 2.665471 1.087033 2.177576 2.911834 43 H 3.901759 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734817 4.063346 3.637681 2.650367 22 C 3.088663 4.138807 4.660414 4.590912 3.875234 23 C 4.716179 5.576349 6.321413 6.624157 6.135255 24 C 4.821178 5.567943 6.005736 6.185701 5.770426 25 C 6.076848 6.648551 6.898362 7.102610 6.836522 26 C 7.141302 7.694974 8.058693 8.378528 8.137120 27 C 8.349553 8.800200 9.030718 9.350271 9.200473 28 C 8.634029 8.990967 8.995852 9.219503 9.150242 29 C 7.788378 8.124729 7.982747 8.086327 8.024962 30 C 6.478087 6.914692 6.868660 6.946189 6.785713 31 C 10.000073 10.285163 10.206742 10.434577 10.433802 32 H 5.545699 6.157775 6.828651 6.428644 5.618132 33 H 5.553932 6.156163 6.029430 4.912721 3.902473 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381908 3.705897 2.727288 37 H 5.538367 6.341826 7.176452 7.585392 7.140461 38 H 7.186267 7.809735 8.357229 8.746097 8.445500 39 H 9.207757 9.656199 9.958823 10.339648 10.193556 40 H 8.290179 8.542248 8.220147 8.237038 8.247867 41 H 5.938050 6.355229 6.159879 6.095647 5.929656 42 H 4.315861 5.255299 5.274306 4.259280 2.957969 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517933 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774696 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297640 7.325576 9.051973 9.463357 10.891981 33 H 5.004935 6.456843 8.791464 8.601507 9.775703 34 H 2.958620 3.054634 4.257749 4.665100 6.008822 35 H 4.881450 5.285984 6.701794 6.299233 7.006578 36 H 1.085500 2.132661 4.487574 3.914676 4.948961 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298002 4.843436 2.718705 2.735254 2.162814 39 H 8.230948 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899272 4.635135 3.406676 41 H 4.469087 3.733141 4.042998 2.677173 2.147307 42 H 2.751395 4.143581 6.477047 6.201653 7.348368 43 H 3.087499 4.117191 6.093030 6.141300 7.420376 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234807 13.615357 12.741334 11.366274 33 H 11.059130 12.181237 12.161592 11.016043 9.766796 34 H 6.927190 8.206850 8.663665 7.961038 6.633986 35 H 8.110534 8.966438 8.854980 7.865202 6.878509 36 H 6.272563 7.336755 7.316360 6.227184 4.935555 37 H 2.908946 4.244449 5.283742 5.315020 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614896 9.729808 9.748690 8.658140 7.388881 43 H 8.522219 9.738168 9.983071 9.070093 7.753235 31 32 33 34 35 31 C 0.000000 32 H 15.027819 0.000000 33 H 13.451912 4.168890 0.000000 34 H 10.059791 5.528449 6.130681 0.000000 35 H 9.979578 7.858397 7.020312 4.186048 0.000000 36 H 8.635555 6.863323 4.858879 3.969632 5.129959 37 H 6.625992 9.746444 9.768510 4.952071 7.498987 38 H 4.586306 11.770613 11.274542 6.811261 8.469455 39 H 2.674192 14.048496 13.162283 8.984377 9.874848 40 H 2.674183 13.215464 11.196615 8.583001 8.040526 41 H 4.599892 10.737935 8.881054 6.244642 6.212909 42 H 11.057323 5.194254 2.568147 4.799898 6.247828 43 H 11.345536 4.809568 3.514781 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625614 2.241455 0.000000 39 H 8.337747 4.694555 2.459381 0.000000 40 H 6.546610 6.338036 4.959174 4.301958 0.000000 41 H 4.127719 4.792350 4.296570 4.958215 2.482336 42 H 2.485847 7.482595 8.848779 10.700288 8.921452 43 H 3.241829 6.968931 8.558061 10.611089 9.505075 41 42 43 41 H 0.000000 42 H 6.566556 0.000000 43 H 7.119003 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277566 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3779729151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2613 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2139 1794. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000233 -0.000000987 2 9 0.000000390 0.000001493 -0.000000035 3 9 0.000000373 0.000001340 0.000000975 4 8 0.000000071 0.000001005 -0.000000876 5 1 0.000000127 0.000001266 -0.000000911 6 7 0.000000387 0.000002554 0.000000034 7 7 0.000000265 0.000002028 -0.000000606 8 7 0.000000061 0.000001613 -0.000000009 9 7 -0.000000139 -0.000000647 0.000000029 10 7 -0.000000444 -0.000003738 0.000000638 11 6 0.000000239 0.000002326 -0.000000339 12 6 0.000000388 0.000001987 0.000000440 13 6 0.000000116 0.000000973 -0.000000019 14 6 0.000000197 0.000000552 -0.000000189 15 6 0.000000358 0.000000770 0.000000295 16 6 0.000000000 0.000001099 -0.000000131 17 6 -0.000000043 0.000001572 0.000000183 18 6 0.000000246 0.000000963 0.000000972 19 6 -0.000000017 0.000001422 0.000001050 20 6 0.000000224 0.000001084 0.000000826 21 6 0.000000070 0.000000251 -0.000000121 22 6 -0.000000108 -0.000000176 -0.000000256 23 6 -0.000000185 -0.000000791 -0.000000987 24 6 -0.000000198 -0.000001145 -0.000000469 25 6 -0.000000255 -0.000001661 -0.000000187 26 6 -0.000000376 -0.000002045 -0.000000628 27 6 -0.000000448 -0.000002539 -0.000000382 28 6 -0.000000351 -0.000002779 0.000000212 29 6 -0.000000194 -0.000002297 0.000000662 30 6 -0.000000149 -0.000001778 0.000000439 31 6 -0.000000435 -0.000003229 0.000000547 32 1 0.000000328 0.000002854 -0.000000762 33 1 0.000000300 0.000001917 0.000000796 34 1 0.000000095 0.000000933 -0.000000557 35 1 0.000000320 0.000001092 0.000001039 36 1 0.000000058 0.000000072 0.000000476 37 1 -0.000000209 -0.000001035 -0.000001391 38 1 -0.000000393 -0.000001911 -0.000001085 39 1 -0.000000504 -0.000002876 -0.000000695 40 1 -0.000000184 -0.000002446 0.000001139 41 1 -0.000000080 -0.000001474 0.000000742 42 1 0.000000143 0.000000845 0.000000454 43 1 0.000000079 0.000000788 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000091 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 31 56 DE= 4.14D-11 DEPred=-3.91D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 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 --- -0.00350 0.00005 0.00241 0.00274 0.00840 Eigenvalues --- 0.01021 0.01374 0.01521 0.01640 0.01769 Eigenvalues --- 0.01809 0.01909 0.01980 0.02018 0.02086 Eigenvalues --- 0.02102 0.02147 0.02164 0.02173 0.02190 Eigenvalues --- 0.02203 0.02211 0.02235 0.02238 0.02321 Eigenvalues --- 0.02452 0.02526 0.02533 0.02625 0.02637 Eigenvalues --- 0.02863 0.03353 0.04469 0.04934 0.05464 Eigenvalues --- 0.05764 0.05906 0.06675 0.06862 0.07343 Eigenvalues --- 0.07810 0.08499 0.09161 0.10013 0.12264 Eigenvalues --- 0.13157 0.13480 0.15520 0.15912 0.15992 Eigenvalues --- 0.16003 0.16013 0.16024 0.16056 0.16162 Eigenvalues --- 0.16299 0.16784 0.17961 0.19225 0.20890 Eigenvalues --- 0.22008 0.22064 0.22811 0.22896 0.23850 Eigenvalues --- 0.23914 0.24222 0.24488 0.24736 0.24984 Eigenvalues --- 0.25316 0.25947 0.26932 0.27857 0.28733 Eigenvalues --- 0.29727 0.30003 0.30789 0.32053 0.32461 Eigenvalues --- 0.33317 0.34015 0.34370 0.34820 0.34920 Eigenvalues --- 0.35036 0.35268 0.35281 0.35318 0.35420 Eigenvalues --- 0.35463 0.35546 0.35560 0.35675 0.35955 Eigenvalues --- 0.36096 0.36314 0.38676 0.40174 0.42075 Eigenvalues --- 0.42502 0.44043 0.45342 0.45792 0.46320 Eigenvalues --- 0.46875 0.47700 0.47814 0.49350 0.50251 Eigenvalues --- 0.50724 0.51899 0.52166 0.52791 0.53351 Eigenvalues --- 0.54640 0.55453 0.56818 0.59019 0.61021 Eigenvalues --- 0.64405 0.67824 1.29905 Eigenvalue 2 is 4.53D-05 Eigenvector: D88 D87 D86 D85 D25 1 -0.46458 -0.45648 -0.42573 -0.41763 0.14776 D24 D23 D19 D76 D75 1 0.14682 0.13939 -0.12811 -0.09592 -0.09452 Use linear search instead of GDIIS. RFO step: Lambda=-3.49684705D-03 EMin=-3.49684407D-03 I= 1 Eig= -3.50D-03 Dot1= 6.28D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.28D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -2.75D-09. Quartic linear search produced a step of -0.82165. Iteration 1 RMS(Cart)= 0.04022935 RMS(Int)= 0.00022269 Iteration 2 RMS(Cart)= 0.00062774 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00337 0.00337 3.29853 R2 3.23909 0.00000 -0.00000 -0.00126 -0.00126 3.23783 R3 2.53565 -0.00000 -0.00000 -0.00243 -0.00243 2.53322 R4 2.54986 0.00000 0.00000 0.00144 0.00144 2.55130 R5 1.84804 0.00000 -0.00000 -0.00092 -0.00092 1.84712 R6 2.60634 -0.00000 -0.00000 -0.00225 -0.00225 2.60410 R7 2.56105 0.00000 0.00000 0.00333 0.00331 2.56435 R8 2.49865 0.00000 0.00000 -0.00117 -0.00117 2.49747 R9 2.55185 -0.00000 -0.00000 0.00057 0.00059 2.55244 R10 2.49603 -0.00000 -0.00000 -0.00238 -0.00239 2.49364 R11 2.53406 0.00000 -0.00000 -0.00035 -0.00032 2.53374 R12 2.74943 -0.00000 -0.00000 -0.00226 -0.00226 2.74717 R13 2.45746 0.00000 -0.00000 -0.00164 -0.00164 2.45583 R14 2.60380 -0.00000 0.00000 0.00042 0.00042 2.60421 R15 2.18836 -0.00000 -0.00000 -0.00013 -0.00013 2.18823 R16 2.04157 0.00000 0.00000 0.00009 0.00009 2.04166 R17 2.04160 0.00000 0.00000 0.00070 0.00070 2.04230 R18 2.86574 -0.00000 -0.00000 -0.00056 -0.00056 2.86518 R19 2.05420 0.00000 -0.00000 -0.00030 -0.00030 2.05389 R20 2.06608 -0.00000 0.00000 0.00095 0.00095 2.06703 R21 2.94949 0.00000 0.00000 -0.00031 -0.00030 2.94920 R22 2.77755 -0.00000 -0.00000 0.00024 0.00024 2.77780 R23 2.79976 0.00000 0.00000 0.00150 0.00150 2.80126 R24 2.78143 0.00000 0.00000 0.00027 0.00027 2.78170 R25 2.98058 0.00000 -0.00000 -0.00066 -0.00068 2.97990 R26 2.54472 0.00000 -0.00000 -0.00111 -0.00111 2.54361 R27 2.04656 0.00000 0.00000 0.00037 0.00037 2.04693 R28 2.74587 -0.00000 -0.00000 0.00178 0.00178 2.74766 R29 2.54360 -0.00000 0.00000 0.00052 0.00052 2.54412 R30 2.05712 -0.00000 0.00000 0.00048 0.00048 2.05760 R31 2.51841 0.00000 0.00000 0.00088 0.00088 2.51929 R32 2.79268 0.00000 0.00000 -0.00027 -0.00027 2.79241 R33 2.05130 0.00000 0.00000 0.00048 0.00048 2.05178 R34 2.58555 -0.00000 0.00000 0.00010 0.00010 2.58564 R35 2.04113 -0.00000 -0.00000 0.00041 0.00041 2.04154 R36 2.78776 0.00000 0.00000 -0.00089 -0.00089 2.78687 R37 2.64829 -0.00000 0.00000 -0.00134 -0.00134 2.64695 R38 2.64707 0.00000 0.00000 -0.00082 -0.00082 2.64625 R39 2.61847 0.00000 0.00000 0.00205 0.00205 2.62052 R40 2.04938 -0.00000 -0.00000 -0.00010 -0.00010 2.04928 R41 2.64606 0.00000 -0.00000 -0.00174 -0.00174 2.64432 R42 2.04859 0.00000 0.00000 -0.00004 -0.00004 2.04855 R43 2.64375 0.00000 -0.00000 0.00031 0.00031 2.64406 R44 2.71736 0.00000 0.00000 0.00134 0.00134 2.71870 R45 2.62078 0.00000 0.00000 0.00047 0.00046 2.62124 R46 2.04889 0.00000 -0.00000 -0.00041 -0.00041 2.04848 R47 2.04728 0.00000 -0.00000 0.00082 0.00082 2.04811 A1 1.55364 -0.00000 0.00000 -0.00102 -0.00102 1.55262 A2 1.87030 0.00000 -0.00000 0.00167 0.00167 1.87197 A3 1.79477 -0.00000 -0.00000 -0.00091 -0.00091 1.79386 A4 1.79498 0.00000 0.00000 -0.00069 -0.00066 1.79432 A5 1.91217 -0.00000 0.00000 0.00086 0.00079 1.91296 A6 2.09745 -0.00000 0.00000 -0.00255 -0.00270 2.09474 A7 2.27355 0.00000 -0.00000 0.00188 0.00172 2.27527 A8 1.94955 0.00000 0.00000 0.00070 0.00070 1.95024 A9 1.99861 -0.00000 -0.00000 0.00065 0.00064 1.99926 A10 2.15959 -0.00000 -0.00000 -0.00239 -0.00239 2.15721 A11 2.12498 0.00000 0.00000 0.00174 0.00174 2.12672 A12 1.92423 -0.00000 -0.00000 0.00010 0.00012 1.92435 A13 2.21694 0.00000 0.00000 0.00273 0.00268 2.21962 A14 2.14201 0.00000 -0.00000 -0.00289 -0.00293 2.13907 A15 1.92414 -0.00000 -0.00000 -0.00236 -0.00236 1.92177 A16 1.88816 0.00000 0.00000 0.00160 0.00160 1.88976 A17 1.90413 0.00000 0.00000 -0.00161 -0.00161 1.90252 A18 1.96310 0.00000 -0.00000 -0.00256 -0.00256 1.96054 A19 1.87329 0.00000 0.00000 0.00414 0.00414 1.87743 A20 1.91045 -0.00000 -0.00000 0.00077 0.00077 1.91123 A21 1.97948 0.00000 0.00000 0.00188 0.00189 1.98137 A22 2.00587 -0.00000 0.00000 0.00271 0.00271 2.00858 A23 2.00199 -0.00000 0.00000 0.00453 0.00453 2.00652 A24 2.11739 0.00000 -0.00000 -0.00406 -0.00407 2.11332 A25 2.10846 -0.00000 -0.00000 -0.00579 -0.00580 2.10266 A26 2.03204 0.00000 -0.00000 -0.00307 -0.00307 2.02897 A27 2.14730 0.00000 0.00000 0.00719 0.00719 2.15449 A28 1.94745 -0.00000 -0.00000 -0.00171 -0.00171 1.94574 A29 2.07654 -0.00000 -0.00000 -0.00190 -0.00191 2.07462 A30 2.10658 0.00000 0.00000 0.00051 0.00050 2.10708 A31 2.10012 0.00000 0.00000 0.00187 0.00187 2.10199 A32 2.08538 -0.00000 -0.00000 -0.00093 -0.00093 2.08445 A33 2.09758 -0.00000 -0.00000 -0.00089 -0.00090 2.09668 A34 2.10971 -0.00000 0.00000 0.00186 0.00186 2.11157 A35 2.07427 0.00000 0.00000 0.00154 0.00155 2.07582 A36 2.08168 -0.00000 -0.00000 -0.00357 -0.00357 2.07811 A37 2.01734 0.00000 0.00000 0.00451 0.00450 2.02184 A38 2.06535 -0.00000 -0.00000 -0.00366 -0.00365 2.06170 A39 2.18098 -0.00000 -0.00000 -0.00069 -0.00068 2.18030 A40 2.15369 -0.00000 -0.00000 -0.00634 -0.00634 2.14735 A41 2.06072 0.00000 -0.00000 -0.00096 -0.00096 2.05975 A42 2.12913 0.00000 -0.00000 -0.00365 -0.00365 2.12548 A43 2.08476 -0.00000 0.00000 0.00450 0.00450 2.08926 A44 2.18384 0.00000 -0.00000 -0.00058 -0.00060 2.18325 A45 2.03217 -0.00000 0.00000 0.00283 0.00282 2.03498 A46 2.12855 -0.00000 0.00000 0.00786 0.00786 2.13642 A47 1.93514 0.00000 0.00000 0.00214 0.00214 1.93728 A48 1.94943 -0.00000 -0.00000 -0.00666 -0.00668 1.94275 A49 1.99287 -0.00000 -0.00000 -0.00019 -0.00019 1.99268 A50 2.19239 0.00000 0.00000 0.00051 0.00051 2.19290 A51 2.09786 -0.00000 0.00000 -0.00037 -0.00038 2.09748 A52 1.93215 0.00000 0.00000 0.00151 0.00151 1.93365 A53 2.10010 -0.00000 -0.00000 0.00142 0.00142 2.10151 A54 2.25094 0.00000 0.00000 -0.00292 -0.00292 2.24802 A55 1.99652 0.00000 -0.00000 -0.00101 -0.00101 1.99550 A56 2.07841 -0.00000 -0.00000 -0.00156 -0.00156 2.07685 A57 2.20825 0.00000 0.00000 0.00258 0.00258 2.21082 A58 2.11657 0.00000 0.00000 0.00196 0.00196 2.11853 A59 2.08746 -0.00000 -0.00000 -0.00157 -0.00158 2.08588 A60 2.07916 0.00000 -0.00000 -0.00038 -0.00038 2.07877 A61 2.10661 -0.00000 0.00000 -0.00010 -0.00010 2.10651 A62 2.10120 0.00000 0.00000 0.00054 0.00053 2.10173 A63 2.07536 0.00000 -0.00000 -0.00047 -0.00047 2.07489 A64 2.08712 0.00000 0.00000 0.00041 0.00041 2.08753 A65 2.10229 -0.00000 -0.00000 0.00018 0.00017 2.10246 A66 2.09378 -0.00000 -0.00000 -0.00059 -0.00060 2.09318 A67 2.09999 0.00000 -0.00000 -0.00038 -0.00038 2.09961 A68 2.09090 0.00000 -0.00000 -0.00047 -0.00047 2.09044 A69 2.09229 -0.00000 0.00000 0.00085 0.00085 2.09313 A70 2.08733 -0.00000 -0.00000 -0.00027 -0.00027 2.08707 A71 2.09332 0.00000 -0.00000 -0.00078 -0.00078 2.09254 A72 2.10253 0.00000 0.00000 0.00104 0.00104 2.10357 A73 2.10615 0.00000 0.00000 0.00072 0.00071 2.10687 A74 2.07831 0.00000 -0.00000 -0.00111 -0.00111 2.07720 A75 2.09873 -0.00000 -0.00000 0.00039 0.00039 2.09912 A76 3.14167 -0.00000 0.00000 0.00771 0.00771 3.14938 A77 3.14162 0.00000 0.00000 0.00170 0.00170 3.14333 D1 0.00863 0.00000 0.00000 -0.00072 -0.00072 0.00791 D2 3.13769 0.00000 0.00000 -0.00536 -0.00536 3.13233 D3 -0.00913 -0.00000 0.00000 -0.00118 -0.00118 -0.01031 D4 3.13134 -0.00000 0.00000 0.00124 0.00124 3.13258 D5 -0.89791 0.00000 -0.00000 -0.00367 -0.00367 -0.90158 D6 1.64468 0.00000 -0.00000 -0.00440 -0.00440 1.64028 D7 2.86424 -0.00000 -0.00000 -0.00234 -0.00234 2.86190 D8 -0.00675 0.00000 0.00000 0.00050 0.00051 -0.00624 D9 3.13456 -0.00000 0.00000 0.00104 0.00103 3.13559 D10 0.00553 0.00000 -0.00000 -0.00395 -0.00395 0.00157 D11 -3.13128 0.00000 0.00000 0.00873 0.00875 -3.12254 D12 -0.00129 0.00000 -0.00000 -0.00534 -0.00534 -0.00663 D13 3.13375 0.00000 0.00000 0.02126 0.02122 -3.12822 D14 0.00508 -0.00000 0.00000 0.00300 0.00298 0.00806 D15 -3.13623 0.00000 0.00000 0.00247 0.00247 -3.13376 D16 -0.00285 -0.00000 0.00000 0.00610 0.00611 0.00326 D17 3.13421 -0.00000 -0.00000 -0.00591 -0.00588 3.12832 D18 -3.13701 -0.00000 -0.00000 -0.02401 -0.02405 3.12212 D19 0.00004 -0.00000 -0.00000 -0.03603 -0.03604 -0.03600 D20 -0.82791 -0.00000 0.00000 0.00191 0.00192 -0.82599 D21 -2.98114 0.00000 0.00000 0.00554 0.00555 -2.97559 D22 1.22507 -0.00000 0.00000 0.00460 0.00461 1.22968 D23 2.30559 0.00000 0.00001 0.03475 0.03475 2.34034 D24 0.15236 0.00000 0.00001 0.03838 0.03838 0.19074 D25 -1.92462 0.00000 0.00001 0.03744 0.03744 -1.88718 D26 -0.00553 -0.00000 -0.00000 0.00239 0.00239 -0.00314 D27 -3.13534 -0.00000 -0.00000 0.00675 0.00675 -3.12859 D28 -0.00181 -0.00000 0.00000 -0.00336 -0.00335 -0.00516 D29 -3.13779 0.00000 -0.00000 -0.00540 -0.00540 3.13999 D30 1.20762 -0.00000 0.00000 0.00307 0.00306 1.21068 D31 -1.29235 0.00000 0.00000 0.00107 0.00108 -1.29128 D32 -2.59642 0.00000 0.00000 0.00592 0.00591 -2.59050 D33 -2.96661 -0.00000 -0.00000 0.00172 0.00172 -2.96489 D34 0.81661 0.00000 0.00000 -0.00027 -0.00026 0.81634 D35 -0.48746 -0.00000 0.00000 0.00458 0.00458 -0.48288 D36 -0.86432 -0.00000 -0.00000 0.00387 0.00387 -0.86044 D37 2.91890 0.00000 0.00000 0.00188 0.00189 2.92079 D38 1.61483 0.00000 0.00000 0.00673 0.00673 1.62156 D39 -0.04000 0.00000 0.00000 0.00475 0.00476 -0.03524 D40 -2.56017 0.00000 0.00000 0.00127 0.00127 -2.55890 D41 2.45104 0.00000 0.00000 0.00644 0.00644 2.45748 D42 -0.06914 0.00000 0.00000 0.00296 0.00296 -0.06618 D43 0.07406 -0.00000 0.00000 0.00882 0.00883 0.08288 D44 2.66935 -0.00000 -0.00000 -0.00254 -0.00256 2.66680 D45 -2.39719 -0.00000 -0.00000 0.00692 0.00693 -2.39026 D46 0.19810 -0.00000 -0.00000 -0.00444 -0.00445 0.19366 D47 -2.87043 -0.00000 0.00000 -0.00616 -0.00616 -2.87658 D48 0.28623 -0.00000 0.00000 -0.00952 -0.00951 0.27672 D49 -0.28142 0.00000 0.00000 0.00014 0.00013 -0.28128 D50 2.87524 -0.00000 0.00000 -0.00322 -0.00322 2.87202 D51 2.29894 0.00000 0.00000 -0.00479 -0.00479 2.29414 D52 -0.82760 0.00000 0.00000 -0.00815 -0.00814 -0.83574 D53 0.06279 -0.00000 -0.00000 0.00198 0.00199 0.06477 D54 3.06688 -0.00000 -0.00000 0.00074 0.00073 3.06762 D55 -2.48363 -0.00000 -0.00000 -0.00073 -0.00074 -2.48437 D56 0.52046 -0.00000 -0.00000 -0.00198 -0.00199 0.51847 D57 1.23017 0.00000 -0.00000 0.00519 0.00519 1.23536 D58 -2.04892 -0.00000 -0.00000 0.00394 0.00394 -2.04499 D59 -0.20630 -0.00000 -0.00000 0.00036 0.00036 -0.20593 D60 -2.55839 -0.00000 -0.00000 -0.00041 -0.00041 -2.55881 D61 2.32198 -0.00000 -0.00000 -0.00585 -0.00585 2.31613 D62 -0.03011 -0.00000 -0.00000 -0.00662 -0.00663 -0.03674 D63 3.13401 -0.00000 -0.00000 0.00117 0.00118 3.13519 D64 -0.20993 -0.00000 -0.00000 0.00043 0.00044 -0.20950 D65 -0.02275 -0.00000 0.00000 0.00455 0.00455 -0.01819 D66 2.91649 -0.00000 0.00000 0.00381 0.00381 2.92031 D67 -2.83357 0.00000 0.00000 0.00406 0.00407 -2.82949 D68 0.50843 -0.00000 -0.00000 0.00329 0.00329 0.51172 D69 0.50625 0.00000 0.00000 0.00473 0.00474 0.51099 D70 -2.43494 -0.00000 -0.00000 0.00396 0.00396 -2.43098 D71 -0.27051 -0.00000 -0.00000 -0.00847 -0.00847 -0.27898 D72 2.65563 0.00000 -0.00000 -0.00797 -0.00796 2.64767 D73 2.74632 -0.00000 0.00000 0.00527 0.00526 2.75158 D74 -0.25219 -0.00000 0.00000 0.00632 0.00631 -0.24588 D75 -0.11337 -0.00000 -0.00000 -0.02904 -0.02902 -0.14240 D76 3.01499 -0.00000 -0.00000 -0.03394 -0.03392 2.98107 D77 1.20614 -0.00000 0.00000 -0.02488 -0.02488 1.18127 D78 -1.94868 -0.00000 0.00000 -0.02978 -0.02978 -1.97845 D79 -2.73059 -0.00000 0.00000 -0.02057 -0.02059 -2.75118 D80 0.39777 -0.00000 0.00000 -0.02547 -0.02549 0.37228 D81 0.00826 0.00000 -0.00000 0.00279 0.00279 0.01105 D82 -3.13943 0.00000 0.00000 0.00500 0.00501 -3.13442 D83 -3.13209 -0.00000 -0.00000 0.00011 0.00011 -3.13198 D84 0.00341 -0.00000 -0.00000 0.00232 0.00232 0.00573 D85 -3.05711 -0.00000 -0.00004 0.02665 0.02662 -3.03049 D86 0.08579 -0.00000 -0.00004 0.02431 0.02427 0.11007 D87 0.09084 -0.00000 -0.00004 0.02435 0.02431 0.11515 D88 -3.04945 -0.00000 -0.00004 0.02201 0.02197 -3.02748 D89 -3.13528 0.00000 -0.00000 -0.00280 -0.00280 -3.13809 D90 0.01216 -0.00000 -0.00000 0.00259 0.00259 0.01475 D91 0.00501 0.00000 -0.00000 -0.00047 -0.00047 0.00454 D92 -3.13073 -0.00000 -0.00000 0.00492 0.00492 -3.12581 D93 3.13642 0.00000 0.00000 0.00102 0.00102 3.13744 D94 -0.00404 -0.00000 0.00000 0.00328 0.00328 -0.00076 D95 -0.00390 0.00000 0.00000 -0.00127 -0.00127 -0.00517 D96 3.13883 -0.00000 0.00000 0.00099 0.00099 3.13982 D97 -0.00255 -0.00000 0.00000 0.00092 0.00092 -0.00164 D98 -3.14134 -0.00000 -0.00000 0.00349 0.00349 -3.13785 D99 3.13327 -0.00000 0.00000 -0.00439 -0.00439 3.12888 D100 -0.00552 0.00000 0.00000 -0.00182 -0.00182 -0.00733 D101 -0.00106 0.00000 0.00000 0.00035 0.00035 -0.00071 D102 -3.14103 0.00000 0.00000 0.00121 0.00121 -3.13982 D103 3.13774 0.00000 0.00000 -0.00221 -0.00221 3.13553 D104 -0.00223 0.00000 0.00000 -0.00135 -0.00135 -0.00358 D105 0.00215 0.00000 -0.00000 -0.00206 -0.00206 0.00009 D106 -3.14062 0.00000 -0.00000 -0.00107 -0.00107 3.14150 D107 -3.14106 0.00000 -0.00000 -0.00292 -0.00292 3.13920 D108 -0.00065 0.00000 -0.00000 -0.00193 -0.00193 -0.00258 D109 0.00036 -0.00000 -0.00000 0.00252 0.00252 0.00288 D110 3.14081 0.00000 0.00000 0.00023 0.00023 3.14104 D111 -3.14005 -0.00000 -0.00000 0.00153 0.00153 -3.13852 D112 0.00040 0.00000 -0.00000 -0.00076 -0.00076 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.187404 0.000006 NO RMS Displacement 0.040169 0.000004 NO Predicted change in Energy=-2.728452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.575316 5.322141 7.273201 2 9 0 -1.119644 7.911994 3.778658 3 9 0 3.873862 9.629569 3.877823 4 8 0 3.096738 5.628142 4.899639 5 1 0 3.251591 5.389062 3.964612 6 7 0 5.332573 7.439418 0.983523 7 7 0 4.364070 6.060583 2.477333 8 7 0 4.956698 7.097618 3.107984 9 7 0 2.022685 7.548093 8.472533 10 7 0 -0.290975 9.397407 15.486243 11 6 0 4.610839 6.311941 1.205640 12 6 0 5.529398 7.905808 2.204336 13 6 0 4.923215 7.181692 4.558902 14 6 0 3.515568 6.930745 5.063262 15 6 0 2.398872 8.009521 4.905614 16 6 0 1.048041 7.508727 4.556523 17 6 0 0.103210 8.354130 4.104464 18 6 0 0.328403 9.786729 4.209602 19 6 0 1.614168 10.183446 4.165798 20 6 0 2.638588 9.349353 4.345076 21 6 0 3.033597 7.588419 6.286337 22 6 0 2.248139 6.930868 7.351338 23 6 0 0.953701 5.539070 8.855041 24 6 0 1.290212 6.771772 9.344278 25 6 0 0.944493 7.317615 10.669954 26 6 0 0.317968 6.528472 11.642936 27 6 0 -0.004482 7.057625 12.883506 28 6 0 0.301457 8.393552 13.165962 29 6 0 0.929732 9.192395 12.204288 30 6 0 1.248145 8.651938 10.967127 31 6 0 -0.029492 8.945597 14.452624 32 1 0 4.259433 5.662023 0.417362 33 1 0 6.053231 8.809538 2.481581 34 1 0 0.822627 6.456296 4.678488 35 1 0 -0.508956 10.417778 4.503145 36 1 0 3.654569 8.383504 6.687705 37 1 0 0.382888 4.754743 9.330575 38 1 0 0.086337 5.488528 11.440808 39 1 0 -0.486212 6.442513 13.634987 40 1 0 1.163644 10.226507 12.430068 41 1 0 1.734432 9.260742 10.213782 42 1 0 5.299089 8.158332 4.852475 43 1 0 5.567232 6.402053 4.975864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.116832 0.000000 3 F 5.946919 5.281572 0.000000 4 O 2.835869 4.924475 4.202314 0.000000 5 H 3.709600 5.050491 4.286800 0.977453 0.000000 6 N 7.626263 7.047496 3.911722 4.859593 4.173887 7 N 5.596677 5.932309 3.865144 2.767798 1.974981 8 N 5.651114 6.167247 2.859363 2.971336 2.561321 9 N 2.567762 5.660310 5.373151 4.195875 5.147132 10 N 9.356543 11.830498 12.335120 11.737126 12.702936 11 C 6.856340 6.482209 4.323234 4.050397 3.211104 12 C 6.928455 6.832883 2.917655 4.286054 3.823740 13 C 4.694015 6.136633 2.749020 2.421908 2.522108 14 C 3.352016 4.908997 2.969393 1.378029 1.911413 15 C 3.675013 3.695876 2.420022 2.481535 2.911944 16 C 3.526970 2.338066 3.597759 2.802051 3.114317 17 C 4.626116 1.340524 3.986970 4.126079 4.327065 18 C 5.556346 2.407735 3.564415 5.043181 5.286258 19 C 5.769728 3.575346 2.344340 4.846373 5.070281 20 C 5.091454 4.063390 1.350092 3.790099 4.025472 21 C 2.869930 4.862362 3.266999 2.401999 3.205479 22 C 1.745509 5.006856 4.689484 2.903108 3.854088 23 C 1.713383 5.974880 7.073346 4.499527 5.405469 24 C 2.544028 6.171194 6.687629 4.932164 5.890645 25 C 3.989711 7.218304 7.749798 6.386157 7.348716 26 C 4.704333 8.113429 9.086153 7.348756 8.298257 27 C 6.081381 9.212588 10.137000 8.683496 9.640165 28 C 6.766159 9.506466 10.027928 9.153861 10.119045 29 C 6.301688 8.765307 8.842457 8.411760 9.367424 30 C 4.983942 7.604474 7.622885 7.026737 7.980938 31 C 8.200547 10.779161 11.292936 10.584816 11.550448 32 H 7.370381 6.730167 5.278719 4.630747 3.697734 33 H 7.427872 7.344259 2.715068 4.970828 4.663499 34 H 2.930083 2.588661 4.474457 2.430294 2.747449 35 H 6.163029 2.678951 4.496821 6.008232 6.302358 36 H 3.746737 5.610525 3.081591 3.331722 4.067470 37 H 2.444711 6.561220 8.104525 5.268871 6.117628 38 H 4.428735 8.126260 9.417659 7.202006 8.119250 39 H 6.780668 9.985381 11.152122 9.476657 10.420993 40 H 7.128503 9.242146 8.991246 9.032672 9.971175 41 H 4.917816 7.167683 6.697579 6.579648 7.506251 42 H 5.269761 6.512596 2.268426 3.354763 3.556601 43 H 4.730683 6.958989 3.806580 2.589998 2.722311 6 7 8 9 10 6 N 0.000000 7 N 2.251810 0.000000 8 N 2.184364 1.350693 0.000000 9 N 8.188555 6.605845 6.131047 0.000000 10 N 15.677592 14.213922 13.639955 7.613483 0.000000 11 C 1.356997 1.319576 2.087061 7.812448 15.410500 12 C 1.321606 2.199402 1.340797 7.191334 14.577746 13 C 3.607954 2.429498 1.453737 4.885061 12.308694 14 C 4.494944 2.857301 2.434710 3.772657 11.367177 15 C 4.930964 3.681971 3.256610 3.616261 11.005054 16 C 5.579278 4.173272 4.188660 4.035668 11.172236 17 C 6.158182 5.105178 5.111569 4.838813 11.436289 18 C 6.399935 5.759473 5.464978 5.104376 11.300346 19 C 5.610980 5.235540 4.670526 5.065564 11.506516 20 C 4.712265 4.157133 3.460395 4.545302 11.519994 21 C 5.781637 4.314273 3.747149 2.408945 9.948039 22 C 7.093758 5.384281 5.036878 1.299567 8.871730 23 C 9.205793 7.251052 7.175076 2.307642 7.772311 24 C 9.310674 7.557071 7.241592 1.378090 6.864244 25 C 10.634708 8.966196 8.563269 2.458512 5.389671 26 C 11.815209 10.029863 9.730732 3.741276 4.834522 27 C 13.047586 11.329906 10.962468 4.879206 3.511538 28 C 13.214927 11.670233 11.158567 5.070079 2.596615 29 C 12.180455 10.780379 10.165986 4.221880 3.507618 30 C 10.854726 9.407481 8.828102 2.835734 4.831876 31 C 14.575218 13.078008 12.529085 6.475025 1.157961 32 H 2.152045 2.100781 3.128348 8.570068 16.178086 33 H 2.154241 3.226459 2.127307 7.329942 14.481567 34 H 5.912605 4.188495 4.468592 4.126371 11.256012 35 H 7.441897 6.843643 6.545480 5.513650 11.032548 36 H 6.020356 4.860719 4.020378 2.558626 9.695854 37 H 10.068770 8.032556 8.070281 3.350817 7.739552 38 H 11.861018 9.948373 9.784964 4.099013 5.638018 39 H 13.961075 12.172278 11.868960 5.845324 3.492372 40 H 12.496848 11.254091 10.539375 4.855300 3.484757 41 H 10.072810 8.775457 8.096571 2.459310 5.649761 42 H 3.935320 3.303954 2.070167 4.920573 12.077299 43 H 4.131583 2.794076 2.084595 5.109199 12.399952 11 12 13 14 15 11 C 0.000000 12 C 2.093217 0.000000 13 C 3.478278 2.536885 0.000000 14 C 4.057559 3.630388 1.516187 0.000000 15 C 4.632967 4.136164 2.679144 1.560647 0.000000 16 C 5.035300 5.076713 3.888950 2.584481 1.482364 17 C 5.735193 5.766714 4.981323 3.819622 2.455741 18 C 6.279904 5.882967 5.293441 4.363875 2.815980 19 C 5.721112 4.935990 4.484958 3.873091 2.426735 20 C 4.792881 3.875999 3.156579 2.671058 1.472011 21 C 5.470884 4.795049 2.592318 1.469947 1.576896 22 C 6.613246 6.181326 3.875130 2.615657 2.677270 23 C 8.513832 8.412511 6.075529 4.783044 4.877461 24 C 8.802014 8.380663 6.022173 4.827482 4.739503 25 C 10.199349 9.645414 7.293398 6.180217 5.985112 26 C 11.287727 10.869372 8.474582 7.326567 7.205219 27 C 12.578942 12.057691 9.674534 8.576891 8.386237 28 C 12.882281 12.154279 9.844324 8.838781 8.531118 29 C 11.950641 11.082025 8.856791 7.924384 7.538449 30 C 10.586308 9.781224 7.532138 6.554336 6.203129 31 C 14.281156 13.490848 11.203856 10.236562 9.895383 32 H 1.080398 3.136982 4.461206 4.873128 5.396002 33 H 3.153809 1.080738 2.870903 4.078563 4.457612 34 H 5.141212 5.511461 4.165972 2.761356 2.224554 35 H 7.344641 6.932261 6.323278 5.354431 3.796992 36 H 5.937918 4.883009 2.754199 2.183723 2.211897 37 H 9.290587 9.338044 7.019509 5.723515 5.851329 38 H 11.220864 10.990112 8.580374 7.383272 7.376448 39 H 13.434495 12.999561 10.591676 9.472438 9.326370 40 H 12.377187 11.358303 9.239075 8.406153 7.940921 41 H 9.905341 8.965982 6.816777 5.926988 5.493968 42 H 4.145149 2.670103 1.086873 2.175397 2.904519 43 H 3.890681 3.153424 1.093825 2.120490 3.553504 16 17 18 19 20 16 C 0.000000 17 C 1.346020 0.000000 18 C 2.414027 1.453997 0.000000 19 C 2.761755 2.373427 1.346289 0.000000 20 C 2.441813 2.734320 2.355123 1.333150 0.000000 21 C 2.634586 3.732835 4.057520 3.639456 2.650550 22 C 3.095989 4.143499 4.659595 4.596613 3.878031 23 C 4.729240 5.587118 6.325639 6.632907 6.139779 24 C 4.850191 5.600758 6.031579 6.209761 5.783949 25 C 6.117294 6.699835 6.943503 7.139013 6.855800 26 C 7.191047 7.759364 8.116083 8.422979 8.160969 27 C 8.405352 8.874914 9.099199 9.401554 9.227276 28 C 8.686929 9.063752 9.064108 9.269837 9.175171 29 C 7.831797 8.184924 8.039268 8.128220 8.044380 30 C 6.514815 6.963886 6.913596 6.981230 6.802299 31 C 10.057758 10.365900 10.283730 10.490600 10.461558 32 H 5.554818 6.173844 6.844507 6.441387 5.625875 33 H 5.572201 6.184165 6.059259 4.942620 3.927315 34 H 1.083189 2.109227 3.399396 3.844612 3.432005 35 H 3.299949 2.189141 1.088835 2.162492 3.327695 36 H 3.478673 4.391600 4.378746 3.709859 2.730017 37 H 5.551435 6.351854 7.179708 7.593536 7.145196 38 H 7.238747 7.876161 8.415668 8.792172 8.471680 39 H 9.268725 9.738202 10.034205 10.395755 10.223333 40 H 8.330210 8.599186 8.274484 8.276653 8.265104 41 H 5.961985 6.388004 6.189002 6.119147 5.938608 42 H 4.310567 5.253097 5.269979 4.260430 2.958758 43 H 4.671581 5.867324 6.283989 5.530087 4.202550 21 22 23 24 25 21 C 0.000000 22 C 1.477681 0.000000 23 C 3.888963 2.423592 0.000000 24 C 3.613489 2.216923 1.368264 0.000000 25 C 4.863516 3.586402 2.541106 1.474749 0.000000 26 C 6.098465 4.722849 3.025795 2.507645 1.400705 27 C 7.282465 5.974550 4.410516 3.779428 2.422387 28 C 7.445942 6.303877 5.211288 4.267677 2.793061 29 C 6.482371 5.513967 4.956290 3.764176 2.422643 30 C 5.121396 4.127469 3.773268 2.484035 1.400333 31 C 8.826816 7.724960 6.626012 5.706342 4.231733 32 H 6.297503 7.330435 9.062969 9.472995 10.901626 33 H 5.008542 6.459307 8.793302 8.598573 9.765986 34 H 2.958931 3.066175 4.278093 4.699762 6.054287 35 H 4.871831 5.279424 6.699266 6.321941 7.053585 36 H 1.085755 2.128051 4.481388 3.904516 4.933450 37 H 4.931871 3.483111 1.080337 2.211748 2.945785 38 H 6.297971 4.845359 2.727831 2.737054 2.162454 39 H 8.228293 6.870183 5.073208 4.655564 3.406485 40 H 6.942741 6.150680 5.898894 4.633930 3.407004 41 H 4.461986 3.726365 4.038139 2.673638 2.146588 42 H 2.741025 4.130288 6.462466 6.178183 7.315215 43 H 3.089354 4.115689 6.089124 6.124756 7.391254 26 27 28 29 30 26 C 0.000000 27 C 1.386719 0.000000 28 C 2.407987 1.399314 0.000000 29 C 2.790314 2.427207 1.399177 0.000000 30 C 2.414758 2.789877 2.407874 1.387101 0.000000 31 C 3.722575 2.455035 1.438674 2.456834 3.723881 32 H 11.928931 13.248902 13.625476 12.746845 11.371234 33 H 11.046580 12.164091 12.141332 10.996720 9.752855 34 H 6.983082 8.268496 8.721341 8.008456 6.674495 35 H 8.172339 9.042985 8.933009 7.929628 6.927385 36 H 6.255267 7.316731 7.294605 6.205782 4.916948 37 H 2.915021 4.251663 5.287509 5.315075 4.314522 38 H 1.084432 2.133469 3.385497 3.874641 3.403136 39 H 2.149968 1.084044 2.155680 3.407880 3.873891 40 H 3.874300 3.407629 2.155140 1.084010 2.150954 41 H 3.393251 3.873625 3.394231 2.148099 1.083811 42 H 8.577784 9.686944 9.702872 8.614507 7.351378 43 H 8.486496 9.695595 9.938418 9.030090 7.720863 31 32 33 34 35 31 C 0.000000 32 H 15.038794 0.000000 33 H 13.428474 4.169600 0.000000 34 H 10.122078 5.531699 6.141935 0.000000 35 H 10.069227 7.877078 7.052337 4.182965 0.000000 36 H 8.612910 6.862180 4.860717 3.971269 5.123038 37 H 6.630890 9.761973 9.772557 4.972983 7.494627 38 H 4.586478 11.788180 11.265020 6.870784 8.531298 39 H 2.672555 14.065416 13.144032 9.051637 9.959608 40 H 2.674890 13.218302 11.175341 8.626573 8.103720 41 H 4.602014 10.737609 8.868063 6.271825 6.243628 42 H 11.008017 5.194485 2.571757 4.792277 6.241836 43 H 11.296102 4.799784 3.500518 4.754225 7.298601 36 37 38 39 40 36 H 0.000000 37 H 5.554868 0.000000 38 H 6.610987 2.253767 0.000000 39 H 8.317345 4.704452 2.460147 0.000000 40 H 6.525036 6.336926 4.958595 4.300286 0.000000 41 H 4.109707 4.786518 4.295510 4.957653 2.484034 42 H 2.474514 7.470397 8.815144 10.655809 8.876889 43 H 3.242657 6.968110 8.524684 10.565332 9.464839 41 42 43 41 H 0.000000 42 H 6.531899 0.000000 43 H 7.092125 1.780910 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3247054 0.0635969 0.0618600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8172606556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-11124.chk" B after Tr= -0.058750 0.030969 -0.021407 Rot= 0.999998 -0.000610 -0.000195 0.001694 Ang= -0.21 deg. B after Tr= -0.058745 0.030966 -0.021406 Rot= 0.999998 -0.000610 -0.000195 0.001694 Ang= -0.21 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2450 1733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 3280 2681. Error on total polarization charges = 0.01002 SCF Done: E(RM062X) = -1754.22356137 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 0.000519092 0.000703751 -0.000243929 2 9 -0.000693115 -0.000201361 -0.000236934 3 9 -0.000015398 -0.000500307 0.000355120 4 8 -0.000732573 -0.000410356 0.001086019 5 1 0.000196281 0.000180175 -0.000411535 6 7 -0.000712580 -0.001107230 -0.000175750 7 7 0.000049841 0.000548859 0.000385689 8 7 0.000850050 -0.001052426 -0.000175584 9 7 -0.000009597 0.000194208 0.000637597 10 7 -0.000195093 -0.000220145 0.000171395 11 6 0.000888627 0.000926284 -0.001718807 12 6 -0.000781940 0.000789680 0.000687902 13 6 -0.000323243 0.000031034 0.000150529 14 6 0.001268585 0.001369287 -0.000097565 15 6 -0.001425664 -0.000231680 0.000189608 16 6 0.000402865 -0.000749337 0.000048435 17 6 0.001246085 0.001309956 0.000341341 18 6 -0.000947334 -0.000015224 -0.000065801 19 6 -0.000229647 -0.001225373 0.000828865 20 6 0.001188260 0.000543533 -0.001012097 21 6 -0.000283038 -0.000449121 0.000645944 22 6 -0.000346731 -0.000820434 -0.000908568 23 6 -0.000383231 -0.000110508 0.000940683 24 6 0.000184646 -0.000079784 -0.000637045 25 6 -0.000071450 -0.000080436 0.000003228 26 6 -0.000202877 -0.000160435 0.001006532 27 6 0.000083817 -0.000846617 -0.000714907 28 6 -0.000191377 0.000253539 0.000385187 29 6 0.000081658 -0.000185628 -0.000074425 30 6 -0.000042894 0.000969477 0.000083895 31 6 0.000495503 0.000422057 -0.000715298 32 1 -0.000050979 -0.000049050 0.000117349 33 1 0.000231123 -0.000310843 -0.000268756 34 1 -0.000010849 0.000132690 0.000148577 35 1 0.000094571 0.000142252 -0.000238886 36 1 0.000173950 -0.000115881 -0.000515050 37 1 -0.000012982 0.000034765 -0.000165414 38 1 -0.000063022 -0.000062799 -0.000111289 39 1 -0.000068326 -0.000083486 -0.000090419 40 1 0.000103587 0.000144162 -0.000076881 41 1 -0.000074864 -0.000092635 0.000333192 42 1 0.000194301 0.000207308 -0.000116652 43 1 -0.000384038 0.000258080 0.000224504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718807 RMS 0.000557978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283503 RMS 0.000330712 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 Update second 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 57 54 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00069 0.00350 0.00356 0.00753 Eigenvalues --- 0.01215 0.01500 0.01540 0.01679 0.01772 Eigenvalues --- 0.01812 0.01915 0.01945 0.01976 0.02085 Eigenvalues --- 0.02100 0.02146 0.02161 0.02171 0.02191 Eigenvalues --- 0.02206 0.02218 0.02241 0.02263 0.02382 Eigenvalues --- 0.02443 0.02527 0.02572 0.02628 0.02694 Eigenvalues --- 0.02864 0.03345 0.04320 0.05158 0.05739 Eigenvalues --- 0.05835 0.05971 0.06648 0.06701 0.07363 Eigenvalues --- 0.08080 0.08525 0.09142 0.09939 0.12675 Eigenvalues --- 0.13382 0.14256 0.15648 0.15860 0.15985 Eigenvalues --- 0.16001 0.16006 0.16018 0.16026 0.16139 Eigenvalues --- 0.16368 0.16912 0.18032 0.19704 0.20875 Eigenvalues --- 0.21984 0.22206 0.22852 0.22873 0.23859 Eigenvalues --- 0.23982 0.24249 0.24470 0.24688 0.24978 Eigenvalues --- 0.25479 0.26144 0.27311 0.28192 0.28863 Eigenvalues --- 0.29733 0.30372 0.30806 0.32108 0.32488 Eigenvalues --- 0.33313 0.34310 0.34404 0.34929 0.35007 Eigenvalues --- 0.35045 0.35278 0.35315 0.35332 0.35430 Eigenvalues --- 0.35471 0.35536 0.35632 0.35692 0.35962 Eigenvalues --- 0.36105 0.36565 0.38978 0.40160 0.42056 Eigenvalues --- 0.42493 0.43645 0.45668 0.45793 0.46498 Eigenvalues --- 0.46822 0.47954 0.48021 0.49399 0.50075 Eigenvalues --- 0.50819 0.52003 0.52173 0.52992 0.53962 Eigenvalues --- 0.55144 0.56850 0.56946 0.58992 0.61825 Eigenvalues --- 0.64564 0.68245 1.29816 RFO step: Lambda=-1.70846758D-04 EMin= 6.93235582D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02936871 RMS(Int)= 0.00012114 Iteration 2 RMS(Cart)= 0.00033826 RMS(Int)= 0.00001580 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29853 -0.00069 0.00000 -0.00350 -0.00350 3.29503 R2 3.23783 0.00032 0.00000 0.00145 0.00145 3.23928 R3 2.53322 0.00076 0.00000 0.00271 0.00271 2.53593 R4 2.55130 -0.00024 0.00000 -0.00184 -0.00184 2.54946 R5 1.84712 0.00038 0.00000 0.00081 0.00081 1.84793 R6 2.60410 0.00030 0.00000 0.00208 0.00208 2.60618 R7 2.56435 -0.00128 0.00000 -0.00332 -0.00334 2.56101 R8 2.49747 0.00068 0.00000 0.00141 0.00141 2.49889 R9 2.55244 -0.00008 0.00000 -0.00083 -0.00081 2.55163 R10 2.49364 0.00105 0.00000 0.00247 0.00246 2.49609 R11 2.53374 0.00016 0.00000 0.00012 0.00014 2.53388 R12 2.74717 0.00117 0.00000 0.00255 0.00255 2.74971 R13 2.45583 0.00074 0.00000 0.00179 0.00179 2.45762 R14 2.60421 0.00011 0.00000 -0.00044 -0.00044 2.60377 R15 2.18823 0.00011 0.00000 0.00013 0.00013 2.18836 R16 2.04166 -0.00004 0.00000 -0.00011 -0.00011 2.04154 R17 2.04230 -0.00022 0.00000 -0.00070 -0.00070 2.04160 R18 2.86518 0.00030 0.00000 0.00024 0.00024 2.86541 R19 2.05389 0.00022 0.00000 0.00041 0.00041 2.05430 R20 2.06703 -0.00032 0.00000 -0.00096 -0.00096 2.06607 R21 2.94920 -0.00032 0.00000 -0.00039 -0.00038 2.94882 R22 2.77780 0.00001 0.00000 0.00036 0.00037 2.77816 R23 2.80126 -0.00028 0.00000 -0.00059 -0.00059 2.80067 R24 2.78170 -0.00043 0.00000 0.00028 0.00028 2.78197 R25 2.97990 -0.00017 0.00000 -0.00053 -0.00054 2.97936 R26 2.54361 0.00052 0.00000 0.00090 0.00091 2.54452 R27 2.04693 -0.00011 0.00000 -0.00041 -0.00041 2.04652 R28 2.74766 -0.00055 0.00000 -0.00110 -0.00110 2.74656 R29 2.54412 -0.00003 0.00000 -0.00124 -0.00123 2.54288 R30 2.05760 -0.00006 0.00000 -0.00061 -0.00061 2.05699 R31 2.51929 -0.00021 0.00000 -0.00140 -0.00140 2.51789 R32 2.79241 -0.00003 0.00000 0.00022 0.00022 2.79263 R33 2.05178 -0.00018 0.00000 -0.00052 -0.00052 2.05126 R34 2.58564 -0.00015 0.00000 -0.00011 -0.00011 2.58553 R35 2.04154 -0.00009 0.00000 -0.00036 -0.00036 2.04118 R36 2.78687 0.00024 0.00000 0.00085 0.00085 2.78772 R37 2.64695 0.00039 0.00000 0.00129 0.00129 2.64824 R38 2.64625 0.00062 0.00000 0.00083 0.00083 2.64708 R39 2.62052 -0.00082 0.00000 -0.00195 -0.00195 2.61857 R40 2.04928 0.00009 0.00000 0.00009 0.00009 2.04937 R41 2.64432 0.00069 0.00000 0.00168 0.00168 2.64600 R42 2.04855 0.00001 0.00000 0.00002 0.00002 2.04857 R43 2.64406 0.00001 0.00000 -0.00025 -0.00025 2.64381 R44 2.71870 -0.00048 0.00000 -0.00132 -0.00132 2.71738 R45 2.62124 -0.00044 0.00000 -0.00047 -0.00047 2.62077 R46 2.04848 0.00015 0.00000 0.00037 0.00037 2.04886 R47 2.04811 -0.00032 0.00000 -0.00077 -0.00077 2.04734 A1 1.55262 0.00027 0.00000 0.00117 0.00117 1.55380 A2 1.87197 -0.00057 0.00000 -0.00186 -0.00186 1.87011 A3 1.79386 0.00021 0.00000 0.00075 0.00075 1.79461 A4 1.79432 0.00049 0.00000 0.00061 0.00064 1.79496 A5 1.91296 -0.00065 0.00000 -0.00064 -0.00070 1.91226 A6 2.09474 0.00099 0.00000 0.00339 0.00325 2.09800 A7 2.27527 -0.00034 0.00000 -0.00222 -0.00236 2.27292 A8 1.95024 -0.00017 0.00000 -0.00081 -0.00081 1.94943 A9 1.99926 -0.00030 0.00000 -0.00057 -0.00058 1.99867 A10 2.15721 0.00028 0.00000 0.00232 0.00232 2.15953 A11 2.12672 0.00001 0.00000 -0.00175 -0.00174 2.12498 A12 1.92435 0.00025 0.00000 -0.00011 -0.00010 1.92426 A13 2.21962 -0.00037 0.00000 -0.00269 -0.00274 2.21689 A14 2.13907 0.00013 0.00000 0.00300 0.00296 2.14203 A15 1.92177 0.00087 0.00000 0.00297 0.00297 1.92474 A16 1.88976 -0.00051 0.00000 -0.00209 -0.00209 1.88767 A17 1.90252 0.00011 0.00000 0.00176 0.00177 1.90429 A18 1.96054 -0.00009 0.00000 0.00199 0.00199 1.96253 A19 1.87743 -0.00046 0.00000 -0.00358 -0.00359 1.87384 A20 1.91123 0.00011 0.00000 -0.00101 -0.00101 1.91022 A21 1.98137 0.00039 0.00000 -0.00081 -0.00081 1.98056 A22 2.00858 -0.00035 0.00000 -0.00225 -0.00226 2.00632 A23 2.00652 -0.00073 0.00000 -0.00462 -0.00462 2.00190 A24 2.11332 -0.00002 0.00000 0.00356 0.00355 2.11687 A25 2.10266 0.00044 0.00000 0.00452 0.00451 2.10717 A26 2.02897 0.00054 0.00000 0.00350 0.00349 2.03246 A27 2.15449 -0.00093 0.00000 -0.00725 -0.00725 2.14724 A28 1.94574 0.00034 0.00000 0.00083 0.00082 1.94657 A29 2.07462 -0.00023 0.00000 0.00196 0.00195 2.07657 A30 2.10708 -0.00002 0.00000 0.00022 0.00022 2.10729 A31 2.10199 -0.00040 0.00000 -0.00181 -0.00181 2.10018 A32 2.08445 0.00018 0.00000 0.00092 0.00092 2.08537 A33 2.09668 0.00022 0.00000 0.00085 0.00086 2.09754 A34 2.11157 -0.00010 0.00000 -0.00187 -0.00187 2.10970 A35 2.07582 -0.00027 0.00000 -0.00155 -0.00155 2.07427 A36 2.07811 0.00039 0.00000 0.00369 0.00369 2.08180 A37 2.02184 -0.00063 0.00000 -0.00630 -0.00630 2.01553 A38 2.06170 0.00047 0.00000 0.00457 0.00457 2.06627 A39 2.18030 0.00015 0.00000 0.00133 0.00133 2.18163 A40 2.14735 0.00079 0.00000 0.00864 0.00863 2.15598 A41 2.05975 -0.00044 0.00000 0.00165 0.00166 2.06141 A42 2.12548 0.00096 0.00000 0.00451 0.00451 2.12999 A43 2.08926 -0.00051 0.00000 -0.00629 -0.00629 2.08297 A44 2.18325 0.00044 0.00000 0.00040 0.00040 2.18364 A45 2.03498 -0.00079 0.00000 -0.00310 -0.00310 2.03188 A46 2.13642 -0.00020 0.00000 -0.00640 -0.00639 2.13002 A47 1.93728 -0.00022 0.00000 -0.00148 -0.00148 1.93580 A48 1.94275 0.00047 0.00000 0.00599 0.00599 1.94874 A49 1.99268 -0.00007 0.00000 0.00015 0.00015 1.99283 A50 2.19290 -0.00039 0.00000 -0.00034 -0.00034 2.19255 A51 2.09748 0.00046 0.00000 0.00026 0.00025 2.09773 A52 1.93365 -0.00023 0.00000 -0.00179 -0.00179 1.93186 A53 2.10151 -0.00000 0.00000 -0.00143 -0.00143 2.10008 A54 2.24802 0.00023 0.00000 0.00322 0.00322 2.25124 A55 1.99550 0.00019 0.00000 0.00128 0.00128 1.99679 A56 2.07685 0.00050 0.00000 0.00152 0.00151 2.07836 A57 2.21082 -0.00069 0.00000 -0.00281 -0.00281 2.20802 A58 2.11853 -0.00060 0.00000 -0.00219 -0.00220 2.11633 A59 2.08588 0.00047 0.00000 0.00160 0.00159 2.08748 A60 2.07877 0.00014 0.00000 0.00060 0.00060 2.07938 A61 2.10651 -0.00005 0.00000 -0.00003 -0.00003 2.10648 A62 2.10173 -0.00005 0.00000 -0.00073 -0.00073 2.10100 A63 2.07489 0.00010 0.00000 0.00079 0.00079 2.07568 A64 2.08753 -0.00008 0.00000 -0.00052 -0.00052 2.08701 A65 2.10246 -0.00008 0.00000 -0.00021 -0.00021 2.10226 A66 2.09318 0.00016 0.00000 0.00073 0.00073 2.09391 A67 2.09961 0.00020 0.00000 0.00061 0.00061 2.10022 A68 2.09044 0.00017 0.00000 0.00045 0.00045 2.09089 A69 2.09313 -0.00037 0.00000 -0.00106 -0.00106 2.09207 A70 2.08707 -0.00004 0.00000 0.00013 0.00013 2.08719 A71 2.09254 0.00015 0.00000 0.00094 0.00094 2.09349 A72 2.10357 -0.00011 0.00000 -0.00107 -0.00107 2.10251 A73 2.10687 -0.00016 0.00000 -0.00080 -0.00080 2.10607 A74 2.07720 0.00022 0.00000 0.00134 0.00134 2.07853 A75 2.09912 -0.00006 0.00000 -0.00054 -0.00054 2.09858 A76 3.14938 -0.00069 0.00000 -0.00831 -0.00831 3.14106 A77 3.14333 -0.00010 0.00000 -0.00194 -0.00194 3.14139 D1 0.00791 0.00008 0.00000 0.00123 0.00123 0.00914 D2 3.13233 0.00017 0.00000 0.00595 0.00595 3.13828 D3 -0.01031 -0.00002 0.00000 0.00026 0.00026 -0.01005 D4 3.13258 -0.00010 0.00000 -0.00359 -0.00358 3.12900 D5 -0.90158 0.00012 0.00000 0.00343 0.00343 -0.89815 D6 1.64028 0.00014 0.00000 0.00546 0.00545 1.64573 D7 2.86190 -0.00021 0.00000 0.00298 0.00298 2.86488 D8 -0.00624 0.00002 0.00000 -0.00046 -0.00045 -0.00669 D9 3.13559 -0.00004 0.00000 -0.00099 -0.00099 3.13460 D10 0.00157 0.00006 0.00000 0.00394 0.00393 0.00550 D11 -3.12254 -0.00017 0.00000 -0.00881 -0.00880 -3.13133 D12 -0.00663 0.00013 0.00000 0.00538 0.00538 -0.00125 D13 -3.12822 -0.00006 0.00000 -0.01933 -0.01938 3.13559 D14 0.00806 -0.00009 0.00000 -0.00304 -0.00305 0.00501 D15 -3.13376 -0.00003 0.00000 -0.00252 -0.00252 -3.13628 D16 0.00326 -0.00012 0.00000 -0.00612 -0.00612 -0.00286 D17 3.12832 0.00009 0.00000 0.00586 0.00589 3.13422 D18 3.12212 0.00011 0.00000 0.02205 0.02200 -3.13906 D19 -0.03600 0.00032 0.00000 0.03403 0.03401 -0.00199 D20 -0.82599 0.00007 0.00000 0.00097 0.00097 -0.82502 D21 -2.97559 -0.00002 0.00000 -0.00202 -0.00201 -2.97760 D22 1.22968 0.00008 0.00000 -0.00060 -0.00060 1.22909 D23 2.34034 -0.00016 0.00000 -0.02963 -0.02964 2.31070 D24 0.19074 -0.00026 0.00000 -0.03262 -0.03262 0.15812 D25 -1.88718 -0.00015 0.00000 -0.03120 -0.03120 -1.91838 D26 -0.00314 -0.00012 0.00000 -0.00235 -0.00235 -0.00549 D27 -3.12859 -0.00019 0.00000 -0.00678 -0.00678 -3.13537 D28 -0.00516 0.00010 0.00000 0.00257 0.00257 -0.00259 D29 3.13999 0.00015 0.00000 0.00517 0.00517 -3.13802 D30 1.21068 0.00017 0.00000 -0.00472 -0.00472 1.20596 D31 -1.29128 0.00026 0.00000 -0.00455 -0.00454 -1.29582 D32 -2.59050 0.00006 0.00000 -0.00796 -0.00797 -2.59847 D33 -2.96489 0.00006 0.00000 -0.00397 -0.00397 -2.96885 D34 0.81634 0.00014 0.00000 -0.00380 -0.00379 0.81255 D35 -0.48288 -0.00006 0.00000 -0.00721 -0.00722 -0.49010 D36 -0.86044 -0.00017 0.00000 -0.00639 -0.00639 -0.86683 D37 2.92079 -0.00009 0.00000 -0.00622 -0.00621 2.91457 D38 1.62156 -0.00028 0.00000 -0.00963 -0.00964 1.61192 D39 -0.03524 -0.00016 0.00000 -0.00519 -0.00518 -0.04043 D40 -2.55890 -0.00023 0.00000 -0.00048 -0.00048 -2.55938 D41 2.45748 0.00000 0.00000 -0.00483 -0.00483 2.45265 D42 -0.06618 -0.00006 0.00000 -0.00012 -0.00013 -0.06631 D43 0.08288 -0.00031 0.00000 -0.00739 -0.00739 0.07550 D44 2.66680 0.00006 0.00000 0.00127 0.00126 2.66806 D45 -2.39026 -0.00061 0.00000 -0.00550 -0.00550 -2.39575 D46 0.19366 -0.00023 0.00000 0.00315 0.00315 0.19681 D47 -2.87658 0.00023 0.00000 0.00328 0.00328 -2.87330 D48 0.27672 0.00025 0.00000 0.00624 0.00625 0.28297 D49 -0.28128 -0.00017 0.00000 -0.00385 -0.00386 -0.28515 D50 2.87202 -0.00016 0.00000 -0.00089 -0.00089 2.87113 D51 2.29414 -0.00001 0.00000 0.00109 0.00107 2.29522 D52 -0.83574 0.00000 0.00000 0.00405 0.00405 -0.83169 D53 0.06477 0.00005 0.00000 0.00306 0.00306 0.06783 D54 3.06762 0.00021 0.00000 0.00244 0.00244 3.07006 D55 -2.48437 -0.00009 0.00000 0.00657 0.00656 -2.47782 D56 0.51847 0.00006 0.00000 0.00596 0.00593 0.52441 D57 1.23536 -0.00018 0.00000 0.00088 0.00087 1.23623 D58 -2.04499 -0.00003 0.00000 0.00027 0.00025 -2.04473 D59 -0.20593 0.00029 0.00000 0.00111 0.00112 -0.20482 D60 -2.55881 0.00001 0.00000 0.00051 0.00051 -2.55829 D61 2.31613 0.00057 0.00000 0.00679 0.00679 2.32293 D62 -0.03674 0.00029 0.00000 0.00620 0.00619 -0.03055 D63 3.13519 -0.00012 0.00000 -0.00071 -0.00069 3.13450 D64 -0.20950 -0.00006 0.00000 0.00065 0.00066 -0.20884 D65 -0.01819 -0.00013 0.00000 -0.00369 -0.00368 -0.02187 D66 2.92031 -0.00008 0.00000 -0.00234 -0.00233 2.91797 D67 -2.82949 -0.00006 0.00000 -0.00274 -0.00272 -2.83222 D68 0.51172 -0.00005 0.00000 -0.00083 -0.00083 0.51090 D69 0.51099 -0.00013 0.00000 -0.00401 -0.00399 0.50700 D70 -2.43098 -0.00012 0.00000 -0.00210 -0.00209 -2.43307 D71 -0.27898 0.00017 0.00000 0.00825 0.00825 -0.27073 D72 2.64767 0.00019 0.00000 0.00652 0.00654 2.65421 D73 2.75158 -0.00001 0.00000 -0.00948 -0.00950 2.74208 D74 -0.24588 -0.00005 0.00000 -0.00856 -0.00858 -0.25446 D75 -0.14240 0.00003 0.00000 0.01795 0.01796 -0.12444 D76 2.98107 0.00012 0.00000 0.02294 0.02294 3.00401 D77 1.18127 0.00001 0.00000 0.01440 0.01440 1.19567 D78 -1.97845 0.00010 0.00000 0.01938 0.01939 -1.95907 D79 -2.75118 0.00002 0.00000 0.01206 0.01205 -2.73913 D80 0.37228 0.00010 0.00000 0.01704 0.01703 0.38932 D81 0.01105 -0.00004 0.00000 -0.00163 -0.00163 0.00942 D82 -3.13442 -0.00009 0.00000 -0.00446 -0.00445 -3.13887 D83 -3.13198 0.00005 0.00000 0.00263 0.00264 -3.12934 D84 0.00573 -0.00000 0.00000 -0.00019 -0.00019 0.00555 D85 -3.03049 -0.00004 0.00000 -0.00429 -0.00428 -3.03477 D86 0.11007 0.00001 0.00000 -0.00241 -0.00241 0.10765 D87 0.11515 0.00002 0.00000 -0.00134 -0.00134 0.11380 D88 -3.02748 0.00006 0.00000 0.00053 0.00053 -3.02695 D89 -3.13809 0.00008 0.00000 0.00348 0.00348 -3.13461 D90 0.01475 -0.00001 0.00000 -0.00007 -0.00007 0.01468 D91 0.00454 0.00003 0.00000 0.00161 0.00161 0.00615 D92 -3.12581 -0.00006 0.00000 -0.00193 -0.00193 -3.12774 D93 3.13744 -0.00003 0.00000 -0.00149 -0.00149 3.13595 D94 -0.00076 -0.00008 0.00000 -0.00353 -0.00353 -0.00429 D95 -0.00517 0.00002 0.00000 0.00034 0.00034 -0.00483 D96 3.13982 -0.00004 0.00000 -0.00170 -0.00170 3.13812 D97 -0.00164 -0.00004 0.00000 -0.00158 -0.00158 -0.00322 D98 -3.13785 -0.00008 0.00000 -0.00313 -0.00313 -3.14099 D99 3.12888 0.00005 0.00000 0.00190 0.00190 3.13079 D100 -0.00733 0.00001 0.00000 0.00035 0.00035 -0.00698 D101 -0.00071 -0.00001 0.00000 -0.00038 -0.00038 -0.00110 D102 -3.13982 -0.00001 0.00000 -0.00071 -0.00071 -3.14054 D103 3.13553 0.00003 0.00000 0.00116 0.00116 3.13669 D104 -0.00358 0.00003 0.00000 0.00083 0.00083 -0.00275 D105 0.00009 0.00006 0.00000 0.00230 0.00230 0.00239 D106 3.14150 0.00002 0.00000 0.00123 0.00123 -3.14045 D107 3.13920 0.00006 0.00000 0.00263 0.00264 -3.14135 D108 -0.00258 0.00002 0.00000 0.00157 0.00156 -0.00101 D109 0.00288 -0.00006 0.00000 -0.00228 -0.00228 0.00061 D110 3.14104 -0.00001 0.00000 -0.00021 -0.00021 3.14083 D111 -3.13852 -0.00003 0.00000 -0.00120 -0.00120 -3.13972 D112 -0.00037 0.00003 0.00000 0.00086 0.00086 0.00050 Item Value Threshold Converged? Maximum Force 0.001284 0.000002 NO RMS Force 0.000331 0.000001 NO Maximum Displacement 0.148345 0.000006 NO RMS Displacement 0.029423 0.000004 NO Predicted change in Energy=-4.882236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.621056 5.311432 7.287315 2 9 0 -1.114529 7.928365 3.829819 3 9 0 3.886612 9.617914 3.872794 4 8 0 3.108631 5.626232 4.903618 5 1 0 3.254538 5.387758 3.966552 6 7 0 5.277190 7.446463 0.957187 7 7 0 4.355564 6.049764 2.462761 8 7 0 4.955372 7.085418 3.087947 9 7 0 2.048637 7.544661 8.478648 10 7 0 -0.369476 9.402306 15.458856 11 6 0 4.571946 6.312121 1.186414 12 6 0 5.496425 7.907328 2.177088 13 6 0 4.935479 7.174763 4.540150 14 6 0 3.533494 6.928609 5.062692 15 6 0 2.415144 8.007739 4.922116 16 6 0 1.059119 7.513228 4.585764 17 6 0 0.114394 8.365554 4.145202 18 6 0 0.344286 9.796918 4.248973 19 6 0 1.632668 10.181655 4.196210 20 6 0 2.657568 9.345782 4.358093 21 6 0 3.065167 7.581554 6.293807 22 6 0 2.283242 6.922780 7.360808 23 6 0 0.987678 5.531296 8.864911 24 6 0 1.314137 6.768775 9.348702 25 6 0 0.951130 7.319000 10.668432 26 6 0 0.316692 6.528624 11.636256 27 6 0 -0.026499 7.059802 12.869220 28 6 0 0.267907 8.399440 13.150771 29 6 0 0.905612 9.198534 12.195729 30 6 0 1.243035 8.656643 10.964525 31 6 0 -0.084928 8.955216 14.429206 32 1 0 4.208060 5.663301 0.402992 33 1 0 6.024519 8.810652 2.446000 34 1 0 0.829013 6.462301 4.710001 35 1 0 -0.485710 10.433959 4.549212 36 1 0 3.692346 8.374782 6.688402 37 1 0 0.416280 4.745913 9.337552 38 1 0 0.092871 5.487122 11.433106 39 1 0 -0.516674 6.444679 13.615226 40 1 0 1.131564 10.234783 12.420763 41 1 0 1.736456 9.266064 10.216926 42 1 0 5.318967 8.151346 4.824727 43 1 0 5.580016 6.395423 4.955529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.126991 0.000000 3 F 5.944535 5.279000 0.000000 4 O 2.827365 4.928279 4.195400 0.000000 5 H 3.701561 5.055899 4.278146 0.977881 0.000000 6 N 7.615523 7.024124 3.892258 4.856975 4.169612 7 N 5.594551 5.943055 3.865204 2.773447 1.977853 8 N 5.647954 6.172895 2.858631 2.972597 2.558679 9 N 2.566985 5.635996 5.374981 4.193423 5.144457 10 N 9.352622 11.745727 12.344942 11.737504 12.701304 11 C 6.850556 6.475788 4.314463 4.053312 3.212348 12 C 6.918930 6.814445 2.897071 4.282397 3.817915 13 C 4.690876 6.138003 2.741254 2.422278 2.519517 14 C 3.349870 4.911579 2.961910 1.379129 1.911429 15 C 3.673530 3.695673 2.420529 2.480493 2.912385 16 C 3.530164 2.338490 3.596213 2.803976 3.117837 17 C 4.633634 1.341958 3.983998 4.128503 4.331246 18 C 5.566081 2.407348 3.566739 5.046265 5.290560 19 C 5.768375 3.571926 2.345776 4.840534 5.066030 20 C 5.092218 4.064094 1.349118 3.786305 4.021894 21 C 2.868095 4.864295 3.268461 2.399541 3.203860 22 C 1.743656 5.002392 4.690499 2.898290 3.849764 23 C 1.714152 5.959644 7.072870 4.494363 5.399368 24 C 2.543102 6.140125 6.687361 4.927919 5.885568 25 C 3.988870 7.169720 7.751307 6.383835 7.345106 26 C 4.700660 8.059039 9.086219 7.344226 8.291976 27 C 6.076915 9.145981 10.138642 8.679573 9.634232 28 C 6.763647 9.434679 10.032974 9.152919 10.116327 29 C 6.301900 8.699583 8.850620 8.413650 9.367967 30 C 4.985500 7.549339 7.629233 7.028402 7.981440 31 C 8.197204 10.698668 11.298236 10.583845 11.547550 32 H 7.362765 6.723363 5.270846 4.633115 3.699201 33 H 7.421143 7.325257 2.694079 4.968180 4.658441 34 H 2.931617 2.588709 4.473000 2.435808 2.755092 35 H 6.178669 2.681593 4.498964 6.013246 6.308176 36 H 3.746072 5.610421 3.083953 3.328769 4.064782 37 H 2.444334 6.542667 8.102048 5.261510 6.108626 38 H 4.421968 8.076351 9.413513 7.193634 8.108973 39 H 6.774703 9.915288 11.152280 9.471262 10.413262 40 H 7.129606 9.174357 9.002144 9.036316 9.973683 41 H 4.922911 7.121284 6.707829 6.585019 7.510859 42 H 5.272950 6.513788 2.260230 3.356785 3.554681 43 H 4.720766 6.959458 3.797944 2.588839 2.720535 6 7 8 9 10 6 N 0.000000 7 N 2.250980 0.000000 8 N 2.184962 1.350262 0.000000 9 N 8.185693 6.614191 6.141634 0.000000 10 N 15.684660 14.228985 13.666065 7.617179 0.000000 11 C 1.355229 1.320875 2.088261 7.814276 15.416533 12 C 1.322353 2.198571 1.340873 7.192248 14.596202 13 C 3.609462 2.432585 1.455085 4.897187 12.341905 14 C 4.490414 2.864927 2.438430 3.775325 11.376844 15 C 4.922093 3.694229 3.266131 3.605231 10.987348 16 C 5.564454 4.185142 4.196101 4.016800 11.128056 17 C 6.136989 5.116739 5.117774 4.816006 11.371356 18 C 6.379188 5.772527 5.473785 5.086023 11.239513 19 C 5.590624 5.243237 4.674964 5.046389 11.465739 20 C 4.694251 4.164037 3.464450 4.538040 11.506221 21 C 5.778478 4.323010 3.754539 2.410026 9.955402 22 C 7.088323 5.389577 5.042228 1.300516 8.874871 23 C 9.197819 7.252516 7.178523 2.308348 7.765738 24 C 9.304976 7.561974 7.249545 1.377855 6.863236 25 C 10.631995 8.974083 8.576261 2.459796 5.388165 26 C 11.810651 10.034680 9.741712 3.741985 4.831267 27 C 13.045120 11.336536 10.976930 4.880410 3.508728 28 C 13.216829 11.681758 11.178524 5.072512 2.596007 29 C 12.185453 10.795721 10.189087 4.225931 3.509326 30 C 10.857521 9.421446 8.848201 2.839909 4.832723 31 C 14.578201 13.090280 12.550893 6.476952 1.158031 32 H 2.151706 2.100895 3.128878 8.568480 16.174456 33 H 2.153154 3.226172 2.128756 7.335067 14.510949 34 H 5.902412 4.202005 4.477296 4.106298 11.207938 35 H 7.418814 6.856557 6.553884 5.496492 10.958929 36 H 6.018333 4.868430 4.027526 2.568241 9.719828 37 H 10.057432 8.029990 8.070576 3.351909 7.731091 38 H 11.851627 9.947573 9.789798 4.097232 5.634633 39 H 13.957019 12.176705 11.881811 5.845957 3.488294 40 H 12.504980 11.272550 10.566052 4.859841 3.489433 41 H 10.079211 8.793826 8.120281 2.466231 5.650783 42 H 3.931472 3.305098 2.069977 4.941079 12.124684 43 H 4.145253 2.798688 2.086656 5.118960 12.440164 11 12 13 14 15 11 C 0.000000 12 C 2.093031 0.000000 13 C 3.481932 2.536805 0.000000 14 C 4.060045 3.624596 1.516312 0.000000 15 C 4.634909 4.127899 2.681760 1.560446 0.000000 16 C 5.033705 5.064258 3.891375 2.586846 1.482051 17 C 5.730688 5.748887 4.981649 3.820582 2.454603 18 C 6.276638 5.865815 5.295237 4.365820 2.818286 19 C 5.715901 4.917116 4.479760 3.866037 2.421800 20 C 4.788266 3.858113 3.152038 2.665789 1.472158 21 C 5.474240 4.792131 2.595931 1.470140 1.576610 22 C 6.613184 6.177769 3.879944 2.616200 2.672406 23 C 8.509757 8.408407 6.081913 4.784405 4.869914 24 C 8.800273 8.379731 6.033334 4.829180 4.726724 25 C 10.199646 9.649288 7.311065 6.184281 5.969744 26 C 11.285090 10.872273 8.491490 7.329362 7.188251 27 C 12.577467 12.064107 9.695764 8.580947 8.367596 28 C 12.885165 12.165578 9.870605 8.845588 8.513214 29 C 11.957357 11.095762 8.885007 7.933381 7.523438 30 C 10.591973 9.791417 7.556633 6.562312 6.189154 31 C 14.284395 13.504220 11.232449 10.243618 9.875871 32 H 1.080338 3.137348 4.464273 4.875330 5.397538 33 H 3.152646 1.080366 2.871864 4.073618 4.450102 34 H 5.142740 5.503498 4.171273 2.766957 2.224676 35 H 7.340153 6.913521 6.325483 5.357718 3.800072 36 H 5.941391 4.881103 2.756884 2.181647 2.210369 37 H 9.282436 9.331381 7.024068 5.723252 5.842178 38 H 11.213270 10.987705 8.591381 7.382273 7.357952 39 H 13.430822 13.004911 10.612068 9.475437 9.306389 40 H 12.386852 11.375498 9.270251 8.416726 7.926980 41 H 9.915438 8.979004 6.843469 5.937943 5.484433 42 H 4.144648 2.664776 1.087088 2.177068 2.909003 43 H 3.902482 3.164266 1.093315 2.117551 3.552055 16 17 18 19 20 16 C 0.000000 17 C 1.346500 0.000000 18 C 2.416538 1.453417 0.000000 19 C 2.757030 2.367695 1.345636 0.000000 20 C 2.442361 2.733844 2.359387 1.332408 0.000000 21 C 2.635584 3.733392 4.061080 3.634899 2.650589 22 C 3.089979 4.138311 4.658727 4.588921 3.876513 23 C 4.716382 5.574163 6.317940 6.621074 6.135979 24 C 4.827507 5.573643 6.009783 6.188488 5.775115 25 C 6.086726 6.659423 6.907806 7.109778 6.843986 26 C 7.157519 7.715641 8.078023 8.392301 8.147867 27 C 8.366589 8.822320 9.051958 9.365891 9.212448 28 C 8.647007 9.006940 9.011148 9.231632 9.160635 29 C 7.795857 8.132088 7.988997 8.092431 8.032407 30 C 6.483041 6.918217 6.870707 6.948926 6.791227 31 C 10.014066 10.302823 10.223983 10.448373 10.445149 32 H 5.552804 6.169636 6.841572 6.437132 5.622056 33 H 5.560314 6.165629 6.040569 4.922523 3.908813 34 H 1.082973 2.109989 3.401056 3.839719 3.432479 35 H 3.304316 2.191266 1.088512 2.162359 3.331795 36 H 3.478109 4.389725 4.379816 3.703793 2.728359 37 H 5.536313 6.336674 7.170179 7.580257 7.139830 38 H 7.205889 7.835775 8.381487 8.762550 8.457111 39 H 9.228007 9.683458 9.985262 10.358694 10.207190 40 H 8.294536 8.544797 8.221295 8.239976 8.253827 41 H 5.936430 6.348844 6.151130 6.090821 5.931334 42 H 4.314001 5.253115 5.271324 4.255113 2.954229 43 H 4.671693 5.866095 6.283491 5.522108 4.195503 21 22 23 24 25 21 C 0.000000 22 C 1.477796 0.000000 23 C 3.889742 2.424260 0.000000 24 C 3.613738 2.216891 1.368205 0.000000 25 C 4.865740 3.587741 2.539667 1.475197 0.000000 26 C 6.099552 4.722513 3.020801 2.507084 1.401388 27 C 7.284688 5.974636 4.404472 3.778365 2.422067 28 C 7.450608 6.306011 5.207006 4.267246 2.792159 29 C 6.489297 5.518458 4.954767 3.765126 2.422262 30 C 5.127532 4.132201 3.773775 2.485957 1.400774 31 C 8.831464 7.726660 6.620807 5.705210 4.230135 32 H 6.299809 7.328193 9.054963 9.466921 10.896246 33 H 5.007401 6.458835 8.793540 8.602573 9.776128 34 H 2.959991 3.058365 4.260894 4.674058 6.020941 35 H 4.877350 5.282096 6.695687 6.301438 7.015149 36 H 1.085481 2.132138 4.487519 3.913098 4.946674 37 H 4.931718 3.483076 1.080145 2.213198 2.945859 38 H 6.295521 4.841741 2.719974 2.734751 2.162663 39 H 8.229535 6.869196 5.065850 4.654045 3.406242 40 H 6.951118 6.156206 5.898100 4.635095 3.406613 41 H 4.471455 3.734617 4.041918 2.677427 2.147476 42 H 2.749996 4.142066 6.476713 6.198106 7.343002 43 H 3.085832 4.114874 6.092581 6.134908 7.410590 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407506 1.400205 0.000000 29 C 2.790744 2.428290 1.399044 0.000000 30 C 2.416153 2.790964 2.407634 1.386853 0.000000 31 C 3.721588 2.455517 1.437976 2.455360 3.722451 32 H 11.919637 13.239658 13.620467 12.746477 11.370904 33 H 11.056570 12.178826 12.161406 11.018660 9.769932 34 H 6.945493 8.225677 8.678360 7.970505 6.641206 35 H 8.131523 8.989902 8.870964 7.869642 6.877765 36 H 6.267743 7.332223 7.313659 6.226966 4.935970 37 H 2.910673 4.245329 5.283078 5.313610 4.315597 38 H 1.084478 2.133072 3.385647 3.875141 3.404161 39 H 2.148923 1.084055 2.156937 3.409045 3.874994 40 H 3.874930 3.409212 2.155760 1.084209 2.150252 41 H 3.394673 3.874309 3.393394 2.147213 1.083404 42 H 8.605400 9.720048 9.741548 8.654823 7.386857 43 H 8.506023 9.721158 9.969783 9.062449 7.747939 31 32 33 34 35 31 C 0.000000 32 H 15.033334 0.000000 33 H 13.451523 4.168839 0.000000 34 H 10.075358 5.532331 6.134634 0.000000 35 H 9.998078 7.872852 7.031480 4.186695 0.000000 36 H 8.632772 6.864726 4.860760 3.971187 5.125670 37 H 6.625283 9.749131 9.770769 4.952834 7.489702 38 H 4.586491 11.774092 11.269355 6.833229 8.496701 39 H 2.674279 14.053355 13.158140 9.006343 9.904944 40 H 2.674133 13.220821 11.201119 8.589471 8.038443 41 H 4.599714 10.742533 8.887191 6.245859 6.198788 42 H 11.049629 5.193864 2.567261 4.798513 6.243437 43 H 11.331138 4.810806 3.511218 4.757813 7.298486 36 37 38 39 40 36 H 0.000000 37 H 5.560512 0.000000 38 H 6.618687 2.246181 0.000000 39 H 8.331989 4.696244 2.459697 0.000000 40 H 6.548067 6.336050 4.959298 4.302130 0.000000 41 H 4.131630 4.790400 4.296612 4.958353 2.482179 42 H 2.483768 7.483242 8.836336 10.688325 8.920472 43 H 3.237902 6.970450 8.537727 10.590676 9.500481 41 42 43 41 H 0.000000 42 H 6.569078 0.000000 43 H 7.120100 1.780034 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3272544 0.0637206 0.0618576 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.9580448765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.031761 -0.015371 0.010856 Rot= 1.000000 0.000303 0.000198 -0.000808 Ang= 0.10 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2221 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3311 325. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364619 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 -0.000016770 -0.000018237 0.000005785 2 9 0.000095476 0.000046388 0.000013775 3 9 0.000047840 0.000076800 -0.000037721 4 8 0.000027459 -0.000046700 -0.000037379 5 1 -0.000010195 -0.000018009 -0.000031609 6 7 -0.000008099 0.000035666 0.000125915 7 7 -0.000009458 -0.000067410 -0.000005496 8 7 0.000020924 0.000036189 0.000125842 9 7 -0.000037414 -0.000016755 -0.000045911 10 7 0.000020362 0.000013240 -0.000012662 11 6 -0.000015762 -0.000004721 -0.000009828 12 6 0.000025720 0.000000083 -0.000147057 13 6 0.000042148 -0.000029850 -0.000055954 14 6 -0.000069049 0.000192572 0.000046064 15 6 -0.000067404 -0.000100356 -0.000148529 16 6 0.000056691 0.000031392 0.000019601 17 6 -0.000166588 -0.000037025 -0.000020861 18 6 0.000065256 -0.000071983 0.000005783 19 6 0.000031798 0.000111016 -0.000052855 20 6 -0.000115239 -0.000046080 0.000131554 21 6 0.000115755 -0.000030827 0.000067908 22 6 -0.000002547 0.000022952 0.000023399 23 6 0.000043226 0.000001603 -0.000071779 24 6 -0.000003319 0.000008137 0.000041146 25 6 0.000006907 -0.000012586 -0.000014626 26 6 0.000012216 0.000039819 0.000015770 27 6 0.000020248 -0.000018314 -0.000031335 28 6 0.000012896 0.000060022 0.000030534 29 6 -0.000007264 -0.000062151 -0.000025259 30 6 -0.000015560 0.000011210 0.000002085 31 6 -0.000049249 -0.000046708 0.000025551 32 1 -0.000011803 -0.000003357 -0.000003153 33 1 -0.000000719 0.000007919 0.000007783 34 1 -0.000009572 0.000001987 0.000010640 35 1 -0.000014130 -0.000005637 0.000004012 36 1 -0.000007311 0.000012572 0.000010618 37 1 0.000001599 0.000031855 0.000041332 38 1 -0.000007355 -0.000021361 -0.000010784 39 1 -0.000004558 0.000004168 0.000006567 40 1 0.000001037 0.000003133 0.000015042 41 1 0.000002572 -0.000025301 -0.000007643 42 1 0.000012569 -0.000029464 0.000009360 43 1 -0.000013336 -0.000035892 -0.000015624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192572 RMS 0.000050511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122586 RMS 0.000030598 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 54 57 58 DE= -8.48D-05 DEPred=-4.88D-07 R= 1.74D+02 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 8.4090D-02 2.8700D-01 Trust test= 1.74D+02 RLast= 9.57D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 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 --- 0.00006 0.00129 0.00181 0.00376 0.00801 Eigenvalues --- 0.01203 0.01493 0.01542 0.01682 0.01744 Eigenvalues --- 0.01813 0.01921 0.01966 0.01998 0.02084 Eigenvalues --- 0.02100 0.02147 0.02164 0.02177 0.02191 Eigenvalues --- 0.02206 0.02222 0.02251 0.02288 0.02387 Eigenvalues --- 0.02440 0.02526 0.02574 0.02636 0.02691 Eigenvalues --- 0.02829 0.03334 0.04375 0.05169 0.05728 Eigenvalues --- 0.05838 0.05953 0.06673 0.06780 0.07357 Eigenvalues --- 0.07912 0.08571 0.09174 0.10202 0.12717 Eigenvalues --- 0.13365 0.14703 0.15565 0.15856 0.16000 Eigenvalues --- 0.16002 0.16009 0.16026 0.16064 0.16166 Eigenvalues --- 0.16367 0.16863 0.18021 0.19723 0.20972 Eigenvalues --- 0.21998 0.22328 0.22804 0.22893 0.23862 Eigenvalues --- 0.23967 0.24198 0.24497 0.24732 0.25017 Eigenvalues --- 0.25552 0.26167 0.27547 0.28215 0.28879 Eigenvalues --- 0.29642 0.30162 0.30883 0.32191 0.32515 Eigenvalues --- 0.33221 0.34076 0.34387 0.34897 0.34977 Eigenvalues --- 0.35013 0.35235 0.35281 0.35329 0.35423 Eigenvalues --- 0.35455 0.35555 0.35641 0.35687 0.35960 Eigenvalues --- 0.36126 0.36365 0.38878 0.40186 0.42056 Eigenvalues --- 0.42503 0.43710 0.45795 0.46150 0.46489 Eigenvalues --- 0.47073 0.47931 0.48666 0.49308 0.50585 Eigenvalues --- 0.50836 0.51844 0.52163 0.53068 0.53961 Eigenvalues --- 0.55213 0.56187 0.57130 0.59034 0.61323 Eigenvalues --- 0.64565 0.68151 1.29822 Eigenvalue 1 is 5.59D-05 Eigenvector: D87 D88 D85 D86 D24 1 0.48418 0.47912 0.46525 0.46019 0.10833 D25 D23 D21 D22 D20 1 0.10605 0.10027 0.09071 0.08843 0.08265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 RFO step: Lambda=-3.58790226D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11904 -0.11904 Iteration 1 RMS(Cart)= 0.01152304 RMS(Int)= 0.00002247 Iteration 2 RMS(Cart)= 0.00005355 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29503 0.00002 -0.00042 0.00051 0.00009 3.29513 R2 3.23928 -0.00002 0.00017 -0.00031 -0.00014 3.23914 R3 2.53593 -0.00011 0.00032 -0.00061 -0.00029 2.53564 R4 2.54946 0.00007 -0.00022 0.00062 0.00040 2.54987 R5 1.84793 0.00003 0.00010 0.00008 0.00017 1.84810 R6 2.60618 0.00007 0.00025 -0.00012 0.00013 2.60631 R7 2.56101 0.00002 -0.00040 0.00038 -0.00002 2.56100 R8 2.49889 -0.00009 0.00017 -0.00042 -0.00026 2.49863 R9 2.55163 0.00005 -0.00010 0.00031 0.00021 2.55184 R10 2.49609 -0.00002 0.00029 -0.00033 -0.00004 2.49606 R11 2.53388 0.00004 0.00002 0.00017 0.00019 2.53407 R12 2.74971 -0.00010 0.00030 -0.00057 -0.00027 2.74945 R13 2.45762 -0.00002 0.00021 -0.00035 -0.00013 2.45749 R14 2.60377 -0.00001 -0.00005 0.00005 -0.00000 2.60376 R15 2.18836 -0.00001 0.00002 -0.00003 -0.00001 2.18835 R16 2.04154 0.00001 -0.00001 0.00004 0.00003 2.04157 R17 2.04160 0.00001 -0.00008 0.00010 0.00001 2.04161 R18 2.86541 0.00001 0.00003 0.00030 0.00033 2.86574 R19 2.05430 -0.00002 0.00005 -0.00014 -0.00009 2.05421 R20 2.06607 0.00001 -0.00011 0.00014 0.00002 2.06609 R21 2.94882 0.00005 -0.00005 0.00077 0.00072 2.94954 R22 2.77816 0.00002 0.00004 -0.00070 -0.00065 2.77751 R23 2.80067 -0.00003 -0.00007 -0.00088 -0.00095 2.79972 R24 2.78197 0.00005 0.00003 -0.00067 -0.00064 2.78134 R25 2.97936 0.00002 -0.00006 0.00143 0.00136 2.98072 R26 2.54452 0.00001 0.00011 0.00011 0.00022 2.54474 R27 2.04652 0.00000 -0.00005 0.00008 0.00003 2.04655 R28 2.74656 -0.00002 -0.00013 -0.00064 -0.00077 2.74579 R29 2.54288 0.00001 -0.00015 0.00092 0.00078 2.54366 R30 2.05699 0.00001 -0.00007 0.00022 0.00014 2.05713 R31 2.51789 0.00001 -0.00017 0.00077 0.00060 2.51849 R32 2.79263 -0.00000 0.00003 0.00000 0.00003 2.79266 R33 2.05126 0.00001 -0.00006 0.00009 0.00003 2.05129 R34 2.58553 -0.00003 -0.00001 0.00002 0.00001 2.58554 R35 2.04118 -0.00001 -0.00004 0.00001 -0.00003 2.04115 R36 2.78772 -0.00002 0.00010 -0.00009 0.00001 2.78773 R37 2.64824 -0.00001 0.00015 -0.00013 0.00002 2.64826 R38 2.64708 -0.00003 0.00010 -0.00011 -0.00001 2.64707 R39 2.61857 -0.00001 -0.00023 0.00013 -0.00010 2.61847 R40 2.04937 0.00002 0.00001 0.00002 0.00003 2.04940 R41 2.64600 -0.00000 0.00020 -0.00014 0.00006 2.64606 R42 2.04857 0.00000 0.00000 0.00002 0.00002 2.04859 R43 2.64381 -0.00000 -0.00003 -0.00001 -0.00004 2.64377 R44 2.71738 0.00001 -0.00016 0.00013 -0.00003 2.71736 R45 2.62077 0.00001 -0.00006 0.00004 -0.00002 2.62076 R46 2.04886 0.00001 0.00004 -0.00000 0.00004 2.04890 R47 2.04734 -0.00001 -0.00009 0.00006 -0.00004 2.04730 A1 1.55380 -0.00003 0.00014 -0.00028 -0.00014 1.55366 A2 1.87011 0.00003 -0.00022 0.00026 0.00004 1.87015 A3 1.79461 0.00005 0.00009 0.00010 0.00019 1.79481 A4 1.79496 -0.00002 0.00008 -0.00005 0.00003 1.79499 A5 1.91226 0.00000 -0.00008 -0.00002 -0.00011 1.91215 A6 2.09800 -0.00008 0.00039 -0.00081 -0.00044 2.09756 A7 2.27292 0.00008 -0.00028 0.00083 0.00054 2.27345 A8 1.94943 0.00000 -0.00010 0.00017 0.00007 1.94950 A9 1.99867 -0.00001 -0.00007 -0.00001 -0.00008 1.99859 A10 2.15953 0.00001 0.00028 -0.00018 0.00009 2.15962 A11 2.12498 -0.00000 -0.00021 0.00020 -0.00001 2.12497 A12 1.92426 -0.00002 -0.00001 -0.00003 -0.00004 1.92422 A13 2.21689 0.00002 -0.00033 0.00036 0.00002 2.21691 A14 2.14203 0.00001 0.00035 -0.00034 0.00001 2.14204 A15 1.92474 -0.00012 0.00035 -0.00098 -0.00062 1.92412 A16 1.88767 0.00006 -0.00025 0.00067 0.00042 1.88809 A17 1.90429 0.00002 0.00021 -0.00027 -0.00006 1.90423 A18 1.96253 0.00005 0.00024 0.00028 0.00052 1.96305 A19 1.87384 0.00002 -0.00043 -0.00009 -0.00052 1.87332 A20 1.91022 -0.00001 -0.00012 0.00037 0.00025 1.91047 A21 1.98056 -0.00010 -0.00010 -0.00094 -0.00104 1.97952 A22 2.00632 -0.00002 -0.00027 -0.00016 -0.00043 2.00589 A23 2.00190 0.00004 -0.00055 0.00068 0.00013 2.00203 A24 2.11687 0.00010 0.00042 -0.00004 0.00038 2.11725 A25 2.10717 0.00003 0.00054 0.00072 0.00126 2.10843 A26 2.03246 -0.00003 0.00042 -0.00088 -0.00047 2.03199 A27 2.14724 0.00006 -0.00086 0.00097 0.00011 2.14735 A28 1.94657 -0.00001 0.00010 0.00083 0.00093 1.94749 A29 2.07657 0.00001 0.00023 -0.00030 -0.00007 2.07651 A30 2.10729 -0.00002 0.00003 -0.00076 -0.00074 2.10656 A31 2.10018 0.00002 -0.00022 0.00009 -0.00013 2.10005 A32 2.08537 -0.00000 0.00011 -0.00004 0.00007 2.08545 A33 2.09754 -0.00001 0.00010 -0.00006 0.00005 2.09759 A34 2.10970 0.00003 -0.00022 0.00023 0.00001 2.10970 A35 2.07427 -0.00000 -0.00018 0.00013 -0.00005 2.07422 A36 2.08180 -0.00003 0.00044 -0.00050 -0.00006 2.08174 A37 2.01553 0.00006 -0.00075 0.00271 0.00196 2.01749 A38 2.06627 -0.00005 0.00054 -0.00153 -0.00099 2.06528 A39 2.18163 -0.00002 0.00016 -0.00085 -0.00069 2.18094 A40 2.15598 -0.00007 0.00103 -0.00354 -0.00252 2.15346 A41 2.06141 0.00007 0.00020 -0.00091 -0.00071 2.06070 A42 2.12999 -0.00010 0.00054 -0.00147 -0.00093 2.12906 A43 2.08297 0.00003 -0.00075 0.00267 0.00192 2.08488 A44 2.18364 -0.00005 0.00005 0.00019 0.00023 2.18388 A45 2.03188 0.00006 -0.00037 0.00066 0.00029 2.03217 A46 2.13002 -0.00005 -0.00076 -0.00073 -0.00149 2.12853 A47 1.93580 0.00004 -0.00018 -0.00050 -0.00067 1.93513 A48 1.94874 -0.00000 0.00071 -0.00002 0.00069 1.94943 A49 1.99283 0.00001 0.00002 0.00004 0.00006 1.99289 A50 2.19255 -0.00000 -0.00004 -0.00010 -0.00014 2.19241 A51 2.09773 -0.00000 0.00003 0.00005 0.00008 2.09782 A52 1.93186 0.00003 -0.00021 0.00044 0.00022 1.93209 A53 2.10008 0.00004 -0.00017 0.00034 0.00017 2.10025 A54 2.25124 -0.00007 0.00038 -0.00078 -0.00039 2.25084 A55 1.99679 -0.00002 0.00015 -0.00035 -0.00020 1.99659 A56 2.07836 0.00005 0.00018 -0.00010 0.00008 2.07844 A57 2.20802 -0.00004 -0.00033 0.00046 0.00012 2.20814 A58 2.11633 -0.00001 -0.00026 0.00043 0.00017 2.11650 A59 2.08748 0.00002 0.00019 -0.00021 -0.00002 2.08746 A60 2.07938 -0.00001 0.00007 -0.00022 -0.00015 2.07923 A61 2.10648 0.00001 -0.00000 0.00009 0.00009 2.10657 A62 2.10100 -0.00001 -0.00009 0.00019 0.00010 2.10111 A63 2.07568 -0.00000 0.00009 -0.00028 -0.00019 2.07549 A64 2.08701 0.00001 -0.00006 0.00016 0.00009 2.08711 A65 2.10226 0.00001 -0.00002 0.00008 0.00005 2.10231 A66 2.09391 -0.00002 0.00009 -0.00023 -0.00014 2.09377 A67 2.10022 -0.00003 0.00007 -0.00028 -0.00021 2.10001 A68 2.09089 -0.00000 0.00005 -0.00003 0.00002 2.09091 A69 2.09207 0.00004 -0.00013 0.00032 0.00019 2.09226 A70 2.08719 0.00002 0.00001 0.00013 0.00015 2.08734 A71 2.09349 -0.00002 0.00011 -0.00029 -0.00018 2.09331 A72 2.10251 -0.00000 -0.00013 0.00016 0.00003 2.10254 A73 2.10607 -0.00000 -0.00009 0.00012 0.00003 2.10610 A74 2.07853 -0.00002 0.00016 -0.00037 -0.00021 2.07833 A75 2.09858 0.00003 -0.00006 0.00024 0.00018 2.09876 A76 3.14106 0.00006 -0.00099 0.00146 0.00047 3.14153 A77 3.14139 0.00001 -0.00023 0.00043 0.00020 3.14159 D1 0.00914 -0.00001 0.00015 -0.00064 -0.00050 0.00865 D2 3.13828 -0.00001 0.00071 -0.00136 -0.00065 3.13763 D3 -0.01005 0.00001 0.00003 0.00074 0.00077 -0.00928 D4 3.12900 0.00000 -0.00043 0.00189 0.00147 3.13047 D5 -0.89815 -0.00002 0.00041 -0.00118 -0.00077 -0.89892 D6 1.64573 -0.00000 0.00065 -0.00287 -0.00222 1.64350 D7 2.86488 -0.00000 0.00035 -0.00208 -0.00172 2.86316 D8 -0.00669 0.00000 -0.00005 0.00002 -0.00003 -0.00672 D9 3.13460 -0.00000 -0.00012 0.00009 -0.00003 3.13457 D10 0.00550 -0.00001 0.00047 -0.00045 0.00002 0.00552 D11 -3.13133 0.00001 -0.00105 0.00114 0.00009 -3.13124 D12 -0.00125 -0.00001 0.00064 -0.00067 -0.00003 -0.00127 D13 3.13559 -0.00002 -0.00231 0.00069 -0.00162 3.13396 D14 0.00501 0.00001 -0.00036 0.00040 0.00004 0.00505 D15 -3.13628 0.00001 -0.00030 0.00033 0.00003 -3.13625 D16 -0.00286 0.00002 -0.00073 0.00073 0.00001 -0.00285 D17 3.13422 -0.00000 0.00070 -0.00077 -0.00006 3.13415 D18 -3.13906 0.00002 0.00262 -0.00080 0.00182 -3.13725 D19 -0.00199 0.00001 0.00405 -0.00230 0.00175 -0.00024 D20 -0.82502 0.00002 0.00012 -0.00169 -0.00158 -0.82660 D21 -2.97760 0.00000 -0.00024 -0.00186 -0.00210 -2.97970 D22 1.22909 -0.00002 -0.00007 -0.00254 -0.00261 1.22648 D23 2.31070 0.00001 -0.00353 -0.00002 -0.00355 2.30715 D24 0.15812 -0.00001 -0.00388 -0.00019 -0.00407 0.15404 D25 -1.91838 -0.00003 -0.00371 -0.00087 -0.00458 -1.92296 D26 -0.00549 0.00001 -0.00028 0.00036 0.00008 -0.00541 D27 -3.13537 0.00001 -0.00081 0.00103 0.00022 -3.13515 D28 -0.00259 -0.00000 0.00031 0.00024 0.00054 -0.00205 D29 -3.13802 0.00001 0.00062 -0.00034 0.00028 -3.13774 D30 1.20596 -0.00002 -0.00056 0.00246 0.00190 1.20786 D31 -1.29582 0.00001 -0.00054 0.00436 0.00382 -1.29200 D32 -2.59847 -0.00004 -0.00095 0.00336 0.00241 -2.59606 D33 -2.96885 -0.00001 -0.00047 0.00282 0.00235 -2.96650 D34 0.81255 0.00003 -0.00045 0.00472 0.00427 0.81682 D35 -0.49010 -0.00003 -0.00086 0.00372 0.00286 -0.48724 D36 -0.86683 0.00002 -0.00076 0.00339 0.00263 -0.86421 D37 2.91457 0.00005 -0.00074 0.00528 0.00454 2.91911 D38 1.61192 -0.00000 -0.00115 0.00428 0.00313 1.61505 D39 -0.04043 0.00003 -0.00062 0.00113 0.00051 -0.03991 D40 -2.55938 0.00000 -0.00006 -0.00075 -0.00081 -2.56019 D41 2.45265 -0.00003 -0.00057 -0.00105 -0.00163 2.45102 D42 -0.06631 -0.00006 -0.00002 -0.00293 -0.00295 -0.06925 D43 0.07550 -0.00001 -0.00088 -0.00064 -0.00152 0.07398 D44 2.66806 0.00001 0.00015 0.00114 0.00129 2.66935 D45 -2.39575 0.00006 -0.00065 -0.00097 -0.00162 -2.39737 D46 0.19681 0.00007 0.00037 0.00081 0.00118 0.19799 D47 -2.87330 -0.00002 0.00039 0.00249 0.00288 -2.87043 D48 0.28297 -0.00001 0.00074 0.00259 0.00334 0.28631 D49 -0.28515 0.00003 -0.00046 0.00429 0.00383 -0.28132 D50 2.87113 0.00003 -0.00011 0.00439 0.00429 2.87542 D51 2.29522 0.00000 0.00013 0.00368 0.00380 2.29902 D52 -0.83169 0.00000 0.00048 0.00378 0.00426 -0.82743 D53 0.06783 -0.00000 0.00036 -0.00549 -0.00513 0.06270 D54 3.07006 -0.00001 0.00029 -0.00333 -0.00304 3.06702 D55 -2.47782 -0.00001 0.00078 -0.00675 -0.00597 -2.48379 D56 0.52441 -0.00002 0.00071 -0.00458 -0.00388 0.52053 D57 1.23623 0.00001 0.00010 -0.00631 -0.00620 1.23003 D58 -2.04473 -0.00000 0.00003 -0.00414 -0.00411 -2.04884 D59 -0.20482 -0.00001 0.00013 -0.00172 -0.00159 -0.20640 D60 -2.55829 -0.00000 0.00006 -0.00021 -0.00015 -2.55844 D61 2.32293 -0.00004 0.00081 -0.00186 -0.00105 2.32188 D62 -0.03055 -0.00003 0.00074 -0.00035 0.00039 -0.03016 D63 3.13450 -0.00000 -0.00008 -0.00039 -0.00047 3.13403 D64 -0.20884 -0.00000 0.00008 -0.00118 -0.00110 -0.20993 D65 -0.02187 -0.00000 -0.00044 -0.00050 -0.00094 -0.02281 D66 2.91797 -0.00000 -0.00028 -0.00128 -0.00156 2.91641 D67 -2.83222 0.00001 -0.00032 -0.00123 -0.00155 -2.83377 D68 0.51090 0.00000 -0.00010 -0.00278 -0.00288 0.50802 D69 0.50700 0.00000 -0.00047 -0.00048 -0.00095 0.50606 D70 -2.43307 -0.00000 -0.00025 -0.00203 -0.00228 -2.43534 D71 -0.27073 0.00000 0.00098 -0.00040 0.00058 -0.27015 D72 2.65421 0.00000 0.00078 0.00122 0.00200 2.65621 D73 2.74208 0.00001 -0.00113 0.00532 0.00419 2.74626 D74 -0.25446 0.00001 -0.00102 0.00300 0.00198 -0.25248 D75 -0.12444 0.00004 0.00214 0.00842 0.01056 -0.11388 D76 3.00401 0.00004 0.00273 0.00767 0.01040 3.01441 D77 1.19567 0.00000 0.00171 0.00824 0.00996 1.20563 D78 -1.95907 0.00001 0.00231 0.00749 0.00980 -1.94927 D79 -2.73913 0.00001 0.00143 0.00653 0.00796 -2.73117 D80 0.38932 0.00001 0.00203 0.00578 0.00780 0.39712 D81 0.00942 -0.00001 -0.00019 -0.00071 -0.00091 0.00851 D82 -3.13887 -0.00002 -0.00053 -0.00009 -0.00062 -3.13949 D83 -3.12934 0.00000 0.00031 -0.00200 -0.00169 -3.13103 D84 0.00555 -0.00001 -0.00002 -0.00138 -0.00140 0.00414 D85 -3.03477 -0.00001 -0.00051 -0.01367 -0.01418 -3.04895 D86 0.10765 0.00000 -0.00029 -0.01351 -0.01379 0.09386 D87 0.11380 0.00000 -0.00016 -0.01431 -0.01447 0.09933 D88 -3.02695 0.00001 0.00006 -0.01415 -0.01409 -3.04104 D89 -3.13461 0.00001 0.00041 -0.00070 -0.00029 -3.13490 D90 0.01468 0.00000 -0.00001 -0.00154 -0.00154 0.01314 D91 0.00615 0.00000 0.00019 -0.00086 -0.00067 0.00548 D92 -3.12774 -0.00000 -0.00023 -0.00169 -0.00192 -3.12967 D93 3.13595 -0.00001 -0.00018 0.00036 0.00019 3.13613 D94 -0.00429 -0.00001 -0.00042 0.00042 0.00000 -0.00429 D95 -0.00483 -0.00000 0.00004 0.00052 0.00056 -0.00427 D96 3.13812 -0.00000 -0.00020 0.00058 0.00038 3.13850 D97 -0.00322 0.00000 -0.00019 0.00060 0.00041 -0.00281 D98 -3.14099 -0.00001 -0.00037 0.00008 -0.00030 -3.14128 D99 3.13079 0.00001 0.00023 0.00142 0.00164 3.13243 D100 -0.00698 0.00000 0.00004 0.00090 0.00094 -0.00604 D101 -0.00110 -0.00000 -0.00005 0.00002 -0.00003 -0.00112 D102 -3.14054 -0.00001 -0.00009 -0.00032 -0.00041 -3.14095 D103 3.13669 0.00000 0.00014 0.00054 0.00067 3.13736 D104 -0.00275 -0.00000 0.00010 0.00019 0.00029 -0.00246 D105 0.00239 0.00000 0.00027 -0.00036 -0.00008 0.00231 D106 -3.14045 0.00000 0.00015 -0.00019 -0.00004 -3.14050 D107 -3.14135 0.00001 0.00031 -0.00001 0.00030 -3.14105 D108 -0.00101 0.00001 0.00019 0.00015 0.00034 -0.00068 D109 0.00061 -0.00000 -0.00027 0.00008 -0.00019 0.00042 D110 3.14083 -0.00000 -0.00003 0.00002 -0.00000 3.14082 D111 -3.13972 -0.00000 -0.00014 -0.00008 -0.00023 -3.13995 D112 0.00050 0.00000 0.00010 -0.00014 -0.00004 0.00046 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.049065 0.000006 NO RMS Displacement 0.011521 0.000004 NO Predicted change in Energy=-1.813785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.641940 5.302392 7.295161 2 9 0 -1.111150 7.925784 3.841286 3 9 0 3.890985 9.619339 3.883808 4 8 0 3.113174 5.624262 4.903304 5 1 0 3.254643 5.387777 3.964959 6 7 0 5.258725 7.455624 0.951141 7 7 0 4.347863 6.053213 2.457828 8 7 0 4.951412 7.087033 3.082694 9 7 0 2.053780 7.542412 8.479340 10 7 0 -0.389821 9.412108 15.447503 11 6 0 4.555531 6.320149 1.181004 12 6 0 5.485976 7.912389 2.170969 13 6 0 4.939145 7.171740 4.535119 14 6 0 3.538943 6.926308 5.063250 15 6 0 2.419896 8.005834 4.927075 16 6 0 1.063597 7.511179 4.594273 17 6 0 0.118203 8.363145 4.154095 18 6 0 0.348149 9.794196 4.256375 19 6 0 1.636192 10.181434 4.203113 20 6 0 2.660797 9.344773 4.365415 21 6 0 3.074805 7.577341 6.296550 22 6 0 2.294400 6.917949 7.364304 23 6 0 1.004761 5.523989 8.870900 24 6 0 1.322147 6.765357 9.350761 25 6 0 0.952814 7.318280 10.667610 26 6 0 0.305993 6.532471 11.630964 27 6 0 -0.042632 7.066171 12.861253 28 6 0 0.258216 8.404011 13.144692 29 6 0 0.907847 9.198599 12.193969 30 6 0 1.250768 8.654207 10.965401 31 6 0 -0.100725 8.962447 14.420250 32 1 0 4.186656 5.673903 0.397767 33 1 0 6.015414 8.815074 2.439406 34 1 0 0.833339 6.460576 4.721080 35 1 0 -0.482751 10.430900 4.555100 36 1 0 3.702674 8.370618 6.689991 37 1 0 0.438391 4.736503 9.346052 38 1 0 0.075540 5.492737 11.426084 39 1 0 -0.542639 6.454620 13.603681 40 1 0 1.138709 10.233483 12.420403 41 1 0 1.753419 9.260110 10.221126 42 1 0 5.326301 8.146354 4.821290 43 1 0 5.583570 6.389208 4.944656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137211 0.000000 3 F 5.944036 5.281220 0.000000 4 O 2.826501 4.926439 4.195831 0.000000 5 H 3.701128 5.051427 4.279910 0.977972 0.000000 6 N 7.613418 7.010656 3.892673 4.855602 4.168385 7 N 5.593348 5.934754 3.867739 2.772870 1.977215 8 N 5.646453 6.167141 2.859870 2.972110 2.558298 9 N 2.567019 5.628081 5.367296 4.194002 5.144333 10 N 9.352994 11.723213 12.332368 11.738777 12.701424 11 C 6.848923 6.462695 4.316413 4.052181 3.211235 12 C 6.917083 6.805307 2.896807 4.281514 3.817186 13 C 4.688695 6.136453 2.741092 2.421656 2.518959 14 C 3.349201 4.910755 2.960985 1.379197 1.911582 15 C 3.677179 3.695081 2.419898 2.480541 2.911476 16 C 3.536667 2.338463 3.597669 2.802984 3.115373 17 C 4.642875 1.341805 3.985595 4.127063 4.327337 18 C 5.575341 2.406827 3.566661 5.045021 5.286696 19 C 5.776318 3.573060 2.345634 4.841442 5.065101 20 C 5.095324 4.063967 1.349331 3.786314 4.021298 21 C 2.868051 4.865382 3.264541 2.399401 3.203568 22 C 1.743706 5.002515 4.686197 2.898368 3.849551 23 C 1.714076 5.961771 7.069178 4.494139 5.398961 24 C 2.543231 6.133663 6.680697 4.928463 5.885502 25 C 3.988999 7.157353 7.742589 6.384675 7.345120 26 C 4.700749 8.039197 9.077409 7.346191 8.292918 27 C 6.077013 9.123621 10.128500 8.681426 9.634992 28 C 6.764004 9.415797 10.021877 9.154140 10.116509 29 C 6.302194 8.686985 8.839396 8.413866 9.367306 30 C 4.985814 7.540707 7.619133 7.028381 7.980681 31 C 8.197547 10.677551 11.286358 10.585126 11.547722 32 H 7.361225 6.707871 5.273173 4.631920 3.698022 33 H 7.419202 7.317378 2.691902 4.967401 4.657847 34 H 2.936174 2.588804 4.475266 2.435216 2.754147 35 H 6.190625 2.679556 4.498759 6.012960 6.304717 36 H 3.745246 5.611229 3.077244 3.328999 4.064957 37 H 2.444364 6.547903 8.099297 5.261235 6.108322 38 H 4.422032 8.053391 9.405976 7.196609 8.110863 39 H 6.774765 9.888978 11.142190 9.473702 10.414532 40 H 7.130008 9.164528 8.990309 9.036051 9.972592 41 H 4.923132 7.119588 6.697749 6.583886 7.509212 42 H 5.270927 6.515353 2.260241 3.356427 3.554549 43 H 4.716194 6.956850 3.797893 2.586447 2.717825 6 7 8 9 10 6 N 0.000000 7 N 2.250896 0.000000 8 N 2.184907 1.350375 0.000000 9 N 8.182481 6.613557 6.142266 0.000000 10 N 15.680511 14.228826 13.668330 7.617233 0.000000 11 C 1.355221 1.320856 2.088363 7.811427 15.412648 12 C 1.322217 2.198664 1.340974 7.191133 14.595907 13 C 3.609379 2.432253 1.454944 4.900981 12.348978 14 C 4.488571 2.864414 2.437930 3.775575 11.377482 15 C 4.916272 3.691472 3.264125 3.601026 10.979596 16 C 5.556491 4.180486 4.192837 4.009387 11.113890 17 C 6.124335 5.109123 5.112365 4.809138 11.353391 18 C 6.364531 5.764325 5.467750 5.080664 11.221940 19 C 5.579257 5.238453 4.671332 5.042314 11.451327 20 C 4.687790 4.161664 3.462612 4.532257 11.494498 21 C 5.775615 4.321971 3.753789 2.410038 9.955397 22 C 7.085547 5.388690 5.041873 1.300445 8.874907 23 C 9.195108 7.251476 7.177917 2.308202 7.766211 24 C 9.301975 7.561391 7.250083 1.377852 6.863409 25 C 10.628711 8.973698 8.577483 2.459855 5.388336 26 C 11.808488 10.035578 9.744762 3.742656 4.831401 27 C 13.042501 11.337274 10.980033 4.880872 3.508938 28 C 13.213146 11.681632 11.180534 5.072664 2.595987 29 C 12.180693 10.794425 10.189429 4.225469 3.509275 30 C 10.852913 9.419977 8.848043 2.839263 4.832720 31 C 14.574331 13.090192 12.553145 6.477098 1.158024 32 H 2.151763 2.100884 3.128996 8.564596 16.168267 33 H 2.153049 3.226290 2.128860 7.334508 14.511859 34 H 5.898017 4.200016 4.476079 4.096873 11.192132 35 H 7.403062 6.848177 6.548248 5.493360 10.940338 36 H 6.016054 4.868043 4.027348 2.570320 9.722511 37 H 10.055038 8.029030 8.069821 3.351686 7.731424 38 H 11.850855 9.949698 9.794288 4.098524 5.634700 39 H 13.955093 12.178184 11.885946 5.846671 3.488520 40 H 12.499400 11.270591 10.565494 4.859135 3.489182 41 H 10.073528 8.791139 8.118290 2.464654 5.650805 42 H 3.931886 3.305228 2.070125 4.945247 12.132295 43 H 4.146196 2.797173 2.086501 5.126723 12.455084 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481731 2.537082 0.000000 14 C 4.058659 3.623338 1.516485 0.000000 15 C 4.629851 4.123797 2.682529 1.560829 0.000000 16 C 5.026187 5.058736 3.890834 2.586378 1.481549 17 C 5.718652 5.740119 4.980574 3.820017 2.454172 18 C 6.263304 5.855543 5.294547 4.365433 2.817838 19 C 5.706593 4.909075 4.480846 3.867317 2.423127 20 C 4.783183 3.853434 3.153053 2.665912 1.471820 21 C 5.471919 4.790242 2.596713 1.469795 1.577331 22 C 6.610845 6.176228 3.881157 2.616067 2.671952 23 C 8.507429 8.406832 6.082226 4.784013 4.869900 24 C 8.797608 8.378697 6.036409 4.829373 4.723646 25 C 10.196643 9.648597 7.315720 6.184703 5.964797 26 C 11.282966 10.873265 8.498576 7.330890 7.182027 27 C 12.574890 12.064980 9.703286 8.582313 8.360514 28 C 12.881740 12.165269 9.876961 8.846270 8.506506 29 C 11.953094 11.093878 8.889179 7.933040 7.517761 30 C 10.587904 9.789245 7.559786 6.561766 6.184548 31 C 14.280760 13.504027 11.239339 10.244340 9.868587 32 H 1.080352 3.137402 4.464015 4.873887 5.392028 33 H 3.152696 1.080372 2.872440 4.072456 4.446472 34 H 5.138732 5.500714 4.171089 2.766637 2.224279 35 H 7.325782 6.903092 6.326095 5.358582 3.800614 36 H 5.939758 4.879723 2.758558 2.181542 2.210534 37 H 9.280452 9.329854 7.023692 5.722855 5.843137 38 H 11.212341 10.990208 8.599948 7.384846 7.351788 39 H 13.428787 13.006775 10.620878 9.477382 9.298730 40 H 12.381961 11.372647 9.273365 8.415832 7.921731 41 H 9.910550 8.975152 6.844035 5.936195 5.481275 42 H 4.144972 2.665414 1.087039 2.177546 2.911723 43 H 3.902142 3.165904 1.093326 2.117319 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416239 1.453012 0.000000 19 C 2.758828 2.369149 1.346048 0.000000 20 C 2.442436 2.733686 2.358435 1.332726 0.000000 21 C 2.635731 3.734849 4.063424 3.637772 2.650377 22 C 3.088668 4.138825 4.660463 4.590936 3.875185 23 C 4.716135 5.576294 6.321365 6.624103 6.135165 24 C 4.821542 5.568460 6.006272 6.185991 5.770533 25 C 6.077409 6.649376 6.899255 7.103124 6.836779 26 C 7.144708 7.700013 8.063820 8.381964 8.138940 27 C 8.352528 8.804693 9.035416 9.353432 9.202164 28 C 8.634550 8.991781 8.996827 9.220081 9.150582 29 C 7.786336 8.121644 7.979561 8.083949 8.023744 30 C 6.475555 6.910956 6.864789 6.943307 6.784164 31 C 10.000583 10.285963 10.207725 10.435166 10.434169 32 H 5.544343 6.155837 6.826405 6.426768 5.616561 33 H 5.555546 6.158043 6.031414 4.914793 3.904298 34 H 1.082989 2.110133 3.400645 3.841568 3.432884 35 H 3.304164 2.190333 1.088587 2.162417 3.331298 36 H 3.477843 4.390815 4.381997 3.705936 2.727295 37 H 5.537970 6.341252 7.175878 7.584973 7.140168 38 H 7.191940 7.818113 8.365500 8.751618 8.448360 39 H 9.212261 9.663015 9.965862 10.344425 10.196105 40 H 8.286428 8.536478 8.213971 8.232500 8.245568 41 H 5.932629 6.347232 6.151283 6.089258 5.926201 42 H 4.315742 5.255135 5.274137 4.259178 2.957861 43 H 4.670304 5.864440 6.283098 5.523827 4.196843 21 22 23 24 25 21 C 0.000000 22 C 1.477812 0.000000 23 C 3.889552 2.424073 0.000000 24 C 3.613770 2.216883 1.368209 0.000000 25 C 4.865811 3.587750 2.539753 1.475202 0.000000 26 C 6.100331 4.723002 3.020474 2.507216 1.401401 27 C 7.285261 5.974959 4.404347 3.778447 2.422094 28 C 7.450745 6.306133 5.207414 4.267441 2.792350 29 C 6.488739 5.518112 4.955294 3.765122 2.422270 30 C 5.126882 4.131786 3.774350 2.485943 1.400770 31 C 8.831591 7.726770 6.621207 5.705391 4.230312 32 H 6.297216 7.325361 9.052122 9.463233 10.891803 33 H 5.005669 6.457526 8.792156 8.602030 9.776177 34 H 2.958621 3.054590 4.257651 4.665380 6.009255 35 H 4.881766 5.286304 6.701985 6.300176 7.007997 36 H 1.085497 2.132646 4.487583 3.914520 4.948797 37 H 4.931582 3.482931 1.080129 2.212983 2.945627 38 H 6.297085 4.842791 2.719079 2.735061 2.162753 39 H 8.230466 6.869737 5.065544 4.654172 3.406289 40 H 6.950189 6.155691 5.898835 4.635111 3.406648 41 H 4.469907 3.733605 4.042549 2.677186 2.147328 42 H 2.751255 4.143467 6.477025 6.201332 7.347962 43 H 3.087585 4.117390 6.093397 6.141252 7.420193 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407555 1.400237 0.000000 29 C 2.790598 2.428152 1.399023 0.000000 30 C 2.416058 2.790876 2.407710 1.386844 0.000000 31 C 3.721602 2.455546 1.437963 2.455466 3.722570 32 H 11.915594 13.234944 13.615073 12.740661 11.365585 33 H 11.058594 12.180864 12.162132 11.017523 9.768332 34 H 6.930351 8.209536 8.664003 7.959045 6.631577 35 H 8.117124 8.972584 8.856545 7.861593 6.874131 36 H 6.271319 7.335759 7.316322 6.228192 4.936739 37 H 2.909270 4.244452 5.283251 5.314256 4.316323 38 H 1.084496 2.132925 3.385632 3.875022 3.404156 39 H 2.148918 1.084068 2.156888 3.408903 3.874921 40 H 3.874806 3.409073 2.155651 1.084230 2.150280 41 H 3.394510 3.874201 3.393490 2.147297 1.083385 42 H 8.612768 9.727962 9.748380 8.659466 7.390399 43 H 8.519393 9.735755 9.982956 9.072353 7.755821 31 32 33 34 35 31 C 0.000000 32 H 15.027514 0.000000 33 H 13.452490 4.168885 0.000000 34 H 10.060106 5.527623 6.132177 0.000000 35 H 9.981156 7.855940 7.022336 4.186062 0.000000 36 H 8.635567 6.862841 4.859401 3.969629 5.130331 37 H 6.625461 9.746795 9.769324 4.951644 7.498525 38 H 4.586392 11.771060 11.272994 6.816748 8.479832 39 H 2.674186 14.048911 13.161339 8.988546 9.883886 40 H 2.674157 13.214519 11.198858 8.579491 8.033124 41 H 4.599902 10.736847 8.883570 6.239747 6.202826 42 H 11.057064 5.194165 2.568157 4.799854 6.247807 43 H 11.345468 4.810117 3.513915 4.756025 7.299814 36 37 38 39 40 36 H 0.000000 37 H 5.560305 0.000000 38 H 6.623358 2.242784 0.000000 39 H 8.336237 4.694864 2.459531 0.000000 40 H 6.548420 6.337103 4.959201 4.301963 0.000000 41 H 4.130339 4.791458 4.296545 4.958259 2.482367 42 H 2.485660 7.482795 8.845082 10.697515 8.924044 43 H 3.241906 6.969691 8.552833 10.607234 9.509050 41 42 43 41 H 0.000000 42 H 6.569945 0.000000 43 H 7.124133 1.780160 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277764 0.0637783 0.0618961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3972996387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.021222 -0.011234 0.007801 Rot= 1.000000 0.000222 0.000033 -0.000654 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3215 3092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2340 1823. Error on total polarization charges = 0.01003 SCF Done: E(RM062X) = -1754.22364800 A.U. after 10 cycles NFock= 10 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 -0.000009049 -0.000009397 0.000002345 2 9 -0.000002509 -0.000003104 -0.000001786 3 9 -0.000008371 0.000002583 0.000005341 4 8 -0.000005025 -0.000005913 -0.000036374 5 1 0.000001478 -0.000000497 0.000027809 6 7 0.000008660 0.000018644 -0.000021580 7 7 0.000004830 -0.000005578 0.000000312 8 7 0.000005424 0.000005772 -0.000011581 9 7 -0.000000901 0.000001624 -0.000001181 10 7 0.000000641 0.000004040 0.000006310 11 6 -0.000009192 -0.000009968 0.000022537 12 6 -0.000004720 -0.000000648 0.000011641 13 6 -0.000006032 0.000001963 -0.000000090 14 6 0.000011293 0.000019458 -0.000007104 15 6 0.000002214 -0.000027885 0.000019821 16 6 -0.000008245 0.000017197 -0.000000954 17 6 0.000002809 -0.000012790 -0.000001009 18 6 0.000000442 0.000025903 0.000002947 19 6 -0.000000492 -0.000020927 -0.000010097 20 6 0.000008842 0.000025881 0.000002340 21 6 -0.000007489 0.000006996 -0.000008160 22 6 0.000006447 0.000003705 0.000003837 23 6 0.000006811 0.000001689 -0.000012034 24 6 -0.000001799 -0.000002517 0.000005490 25 6 0.000002835 0.000005345 -0.000001273 26 6 0.000002130 -0.000004595 -0.000010280 27 6 -0.000003297 0.000002759 0.000015294 28 6 0.000003915 -0.000004182 -0.000009688 29 6 -0.000001566 0.000007103 0.000009670 30 6 -0.000001314 -0.000015149 -0.000005575 31 6 -0.000005505 -0.000015652 -0.000001362 32 1 0.000000034 0.000004073 -0.000000556 33 1 0.000000720 -0.000000403 0.000003728 34 1 0.000001121 0.000000312 -0.000003301 35 1 0.000003957 -0.000000984 0.000005989 36 1 -0.000000743 0.000001208 0.000000416 37 1 0.000002228 0.000002304 0.000000837 38 1 -0.000002065 -0.000001231 0.000000506 39 1 0.000000451 -0.000003041 -0.000003845 40 1 0.000000241 -0.000005163 -0.000000260 41 1 -0.000000479 -0.000001826 0.000001809 42 1 0.000003864 -0.000004759 0.000002347 43 1 -0.000002594 -0.000002351 -0.000003234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036374 RMS 0.000009125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026972 RMS 0.000004744 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 54 57 58 59 DE= -1.81D-06 DEPred=-1.81D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.4142D-01 1.2961D-01 Trust test= 9.98D-01 RLast= 4.32D-02 DXMaxT set to 1.30D-01 ITU= 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00008 0.00098 0.00267 0.00349 0.00833 Eigenvalues --- 0.01117 0.01499 0.01546 0.01651 0.01770 Eigenvalues --- 0.01813 0.01922 0.01967 0.02011 0.02083 Eigenvalues --- 0.02099 0.02144 0.02148 0.02172 0.02190 Eigenvalues --- 0.02205 0.02223 0.02249 0.02265 0.02379 Eigenvalues --- 0.02454 0.02527 0.02565 0.02617 0.02685 Eigenvalues --- 0.02859 0.03327 0.04286 0.05163 0.05704 Eigenvalues --- 0.05840 0.05934 0.06675 0.06777 0.07361 Eigenvalues --- 0.07991 0.08528 0.09155 0.10382 0.12516 Eigenvalues --- 0.13261 0.14479 0.15537 0.15894 0.15998 Eigenvalues --- 0.16002 0.16015 0.16024 0.16066 0.16177 Eigenvalues --- 0.16431 0.16789 0.17882 0.19582 0.20859 Eigenvalues --- 0.21897 0.22056 0.22827 0.22916 0.23862 Eigenvalues --- 0.23950 0.24164 0.24468 0.24722 0.25005 Eigenvalues --- 0.25356 0.26100 0.27568 0.28288 0.28925 Eigenvalues --- 0.29857 0.30161 0.30868 0.32103 0.32429 Eigenvalues --- 0.33464 0.34164 0.34314 0.34847 0.34987 Eigenvalues --- 0.35070 0.35276 0.35292 0.35330 0.35428 Eigenvalues --- 0.35475 0.35551 0.35664 0.35698 0.35961 Eigenvalues --- 0.36127 0.36500 0.38954 0.40038 0.42056 Eigenvalues --- 0.42502 0.44062 0.45785 0.45905 0.46480 Eigenvalues --- 0.46647 0.47615 0.47959 0.49370 0.49935 Eigenvalues --- 0.50765 0.51828 0.52265 0.52764 0.53901 Eigenvalues --- 0.54870 0.56116 0.57144 0.58938 0.61184 Eigenvalues --- 0.64561 0.68077 1.29933 Eigenvalue 1 is 7.65D-05 Eigenvector: D87 D88 D85 D86 D75 1 0.48375 0.47834 0.46519 0.45978 -0.10450 D76 D77 D78 D79 D80 1 -0.10387 -0.09142 -0.09078 -0.08738 -0.08675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 RFO step: Lambda=-1.25437180D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17893 -0.13759 -0.04134 Iteration 1 RMS(Cart)= 0.00366646 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00001 -0.00013 0.00018 0.00005 3.29518 R2 3.23914 -0.00001 0.00003 -0.00007 -0.00004 3.23909 R3 2.53564 0.00000 0.00006 -0.00007 -0.00001 2.53563 R4 2.54987 -0.00001 -0.00000 0.00002 0.00002 2.54988 R5 1.84810 -0.00003 0.00006 -0.00012 -0.00006 1.84804 R6 2.60631 0.00001 0.00011 -0.00006 0.00005 2.60636 R7 2.56100 0.00002 -0.00014 0.00019 0.00005 2.56104 R8 2.49863 0.00001 0.00001 -0.00000 0.00001 2.49864 R9 2.55184 -0.00000 0.00000 0.00001 0.00002 2.55186 R10 2.49606 -0.00001 0.00010 -0.00012 -0.00003 2.49603 R11 2.53407 -0.00001 0.00004 -0.00004 0.00000 2.53407 R12 2.74945 -0.00001 0.00006 -0.00008 -0.00003 2.74942 R13 2.45749 0.00000 0.00005 -0.00007 -0.00002 2.45746 R14 2.60376 0.00000 -0.00002 0.00005 0.00003 2.60380 R15 2.18835 0.00001 0.00000 0.00000 0.00001 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04161 -0.00000 -0.00003 0.00002 -0.00001 2.04160 R18 2.86574 -0.00000 0.00007 -0.00006 0.00001 2.86575 R19 2.05421 -0.00000 0.00000 -0.00002 -0.00002 2.05419 R20 2.06609 -0.00000 -0.00004 0.00003 -0.00001 2.06608 R21 2.94954 0.00000 0.00011 -0.00010 0.00001 2.94955 R22 2.77751 0.00000 -0.00010 0.00012 0.00002 2.77753 R23 2.79972 0.00000 -0.00019 0.00019 -0.00001 2.79971 R24 2.78134 0.00001 -0.00010 0.00019 0.00009 2.78143 R25 2.98072 -0.00001 0.00022 -0.00038 -0.00016 2.98057 R26 2.54474 -0.00001 0.00008 -0.00008 -0.00000 2.54474 R27 2.04655 0.00000 -0.00001 0.00002 0.00001 2.04656 R28 2.74579 0.00001 -0.00018 0.00022 0.00004 2.74583 R29 2.54366 -0.00000 0.00009 -0.00012 -0.00003 2.54363 R30 2.05713 -0.00000 0.00000 -0.00001 -0.00001 2.05712 R31 2.51849 -0.00001 0.00005 -0.00012 -0.00007 2.51841 R32 2.79266 0.00000 0.00001 0.00000 0.00002 2.79268 R33 2.05129 0.00000 -0.00002 0.00002 0.00001 2.05130 R34 2.58554 -0.00000 -0.00000 0.00001 0.00001 2.58554 R35 2.04115 -0.00000 -0.00002 0.00001 -0.00001 2.04113 R36 2.78773 -0.00000 0.00004 -0.00001 0.00003 2.78775 R37 2.64826 0.00000 0.00006 -0.00004 0.00002 2.64828 R38 2.64707 -0.00001 0.00003 -0.00003 0.00000 2.64707 R39 2.61847 0.00001 -0.00010 0.00010 -0.00000 2.61847 R40 2.04940 -0.00000 0.00001 -0.00003 -0.00002 2.04938 R41 2.64606 -0.00001 0.00008 -0.00008 0.00000 2.64607 R42 2.04859 -0.00000 0.00001 -0.00001 -0.00000 2.04859 R43 2.64377 0.00000 -0.00002 0.00001 -0.00001 2.64376 R44 2.71736 0.00000 -0.00006 0.00006 -0.00000 2.71735 R45 2.62076 0.00001 -0.00002 0.00004 0.00001 2.62077 R46 2.04890 -0.00000 0.00002 -0.00003 -0.00001 2.04889 R47 2.04730 -0.00000 -0.00004 0.00002 -0.00002 2.04728 A1 1.55366 -0.00000 0.00002 -0.00004 -0.00001 1.55364 A2 1.87015 0.00001 -0.00007 0.00021 0.00014 1.87029 A3 1.79481 -0.00001 0.00007 -0.00009 -0.00003 1.79478 A4 1.79499 -0.00000 0.00003 -0.00005 -0.00001 1.79498 A5 1.91215 0.00001 -0.00005 0.00006 0.00001 1.91216 A6 2.09756 -0.00001 0.00006 -0.00019 -0.00014 2.09742 A7 2.27345 0.00001 -0.00000 0.00014 0.00013 2.27358 A8 1.94950 -0.00000 -0.00002 0.00006 0.00003 1.94954 A9 1.99859 0.00001 -0.00004 0.00006 0.00002 1.99861 A10 2.15962 -0.00000 0.00011 -0.00014 -0.00003 2.15960 A11 2.12497 -0.00000 -0.00007 0.00008 0.00000 2.12498 A12 1.92422 0.00000 -0.00001 0.00002 0.00001 1.92423 A13 2.21691 0.00000 -0.00011 0.00014 0.00002 2.21694 A14 2.14204 -0.00000 0.00012 -0.00016 -0.00003 2.14201 A15 1.92412 -0.00001 0.00001 -0.00000 0.00001 1.92413 A16 1.88809 0.00001 -0.00001 0.00010 0.00009 1.88818 A17 1.90423 -0.00000 0.00006 -0.00017 -0.00011 1.90413 A18 1.96305 0.00000 0.00017 -0.00009 0.00008 1.96313 A19 1.87332 0.00000 -0.00024 0.00017 -0.00008 1.87325 A20 1.91047 -0.00000 0.00000 -0.00001 -0.00001 1.91046 A21 1.97952 -0.00001 -0.00022 0.00013 -0.00009 1.97943 A22 2.00589 -0.00000 -0.00017 0.00012 -0.00005 2.00584 A23 2.00203 0.00000 -0.00017 0.00011 -0.00006 2.00197 A24 2.11725 0.00001 0.00021 -0.00002 0.00020 2.11745 A25 2.10843 0.00000 0.00041 -0.00031 0.00010 2.10853 A26 2.03199 0.00000 0.00006 -0.00008 -0.00001 2.03198 A27 2.14735 0.00000 -0.00028 0.00016 -0.00012 2.14723 A28 1.94749 -0.00000 0.00020 -0.00020 -0.00000 1.94749 A29 2.07651 0.00000 0.00007 0.00005 0.00011 2.07662 A30 2.10656 -0.00000 -0.00012 0.00013 0.00000 2.10656 A31 2.10005 0.00001 -0.00010 0.00018 0.00009 2.10014 A32 2.08545 -0.00000 0.00005 -0.00011 -0.00006 2.08539 A33 2.09759 -0.00000 0.00004 -0.00007 -0.00003 2.09756 A34 2.10970 -0.00000 -0.00008 0.00007 -0.00001 2.10970 A35 2.07422 0.00001 -0.00007 0.00015 0.00007 2.07429 A36 2.08174 -0.00000 0.00014 -0.00022 -0.00008 2.08166 A37 2.01749 -0.00001 0.00009 -0.00019 -0.00010 2.01739 A38 2.06528 0.00000 0.00001 0.00005 0.00006 2.06533 A39 2.18094 0.00000 -0.00007 0.00007 0.00000 2.18094 A40 2.15346 0.00001 -0.00009 0.00025 0.00016 2.15362 A41 2.06070 0.00001 -0.00006 0.00002 -0.00003 2.06066 A42 2.12906 -0.00000 0.00002 0.00005 0.00007 2.12913 A43 2.08488 -0.00001 0.00008 -0.00013 -0.00005 2.08483 A44 2.18388 -0.00000 0.00006 -0.00007 -0.00001 2.18386 A45 2.03217 0.00000 -0.00008 0.00004 -0.00004 2.03213 A46 2.12853 -0.00000 -0.00053 0.00059 0.00006 2.12859 A47 1.93513 0.00000 -0.00018 0.00016 -0.00002 1.93510 A48 1.94943 -0.00000 0.00037 -0.00036 0.00001 1.94943 A49 1.99289 0.00000 0.00002 -0.00003 -0.00002 1.99287 A50 2.19241 -0.00000 -0.00004 0.00002 -0.00002 2.19239 A51 2.09782 0.00000 0.00003 0.00001 0.00004 2.09786 A52 1.93209 0.00001 -0.00003 0.00009 0.00005 1.93214 A53 2.10025 -0.00000 -0.00003 -0.00008 -0.00011 2.10014 A54 2.25084 -0.00001 0.00006 -0.00000 0.00006 2.25090 A55 1.99659 -0.00000 0.00002 -0.00007 -0.00006 1.99653 A56 2.07844 0.00001 0.00008 -0.00010 -0.00003 2.07842 A57 2.20814 -0.00001 -0.00009 0.00018 0.00008 2.20822 A58 2.11650 -0.00000 -0.00006 0.00011 0.00005 2.11655 A59 2.08746 0.00000 0.00006 -0.00006 0.00000 2.08746 A60 2.07923 -0.00000 -0.00000 -0.00006 -0.00006 2.07917 A61 2.10657 0.00000 0.00001 0.00001 0.00003 2.10660 A62 2.10111 0.00000 -0.00001 0.00009 0.00008 2.10118 A63 2.07549 -0.00000 -0.00000 -0.00010 -0.00010 2.07539 A64 2.08711 -0.00000 -0.00000 0.00001 0.00001 2.08711 A65 2.10231 -0.00000 0.00000 -0.00002 -0.00002 2.10229 A66 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A67 2.10001 0.00000 -0.00001 -0.00000 -0.00001 2.10000 A68 2.09091 -0.00000 0.00002 -0.00003 -0.00000 2.09090 A69 2.09226 0.00000 -0.00001 0.00003 0.00002 2.09228 A70 2.08734 -0.00000 0.00003 -0.00004 -0.00001 2.08733 A71 2.09331 0.00000 0.00001 0.00000 0.00001 2.09332 A72 2.10254 0.00000 -0.00004 0.00004 -0.00000 2.10253 A73 2.10610 0.00000 -0.00003 0.00007 0.00004 2.10614 A74 2.07833 -0.00000 0.00002 -0.00004 -0.00002 2.07831 A75 2.09876 -0.00000 0.00001 -0.00003 -0.00002 2.09873 A76 3.14153 0.00001 -0.00026 0.00038 0.00012 3.14166 A77 3.14159 0.00000 -0.00004 0.00007 0.00003 3.14162 D1 0.00865 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-0.00144 0.00028 0.00004 D20 -0.82660 -0.00000 -0.00024 -0.00124 -0.00148 -0.82808 D21 -2.97970 -0.00000 -0.00046 -0.00119 -0.00165 -2.98135 D22 1.22648 -0.00000 -0.00049 -0.00114 -0.00163 1.22484 D23 2.30715 -0.00000 -0.00186 0.00014 -0.00172 2.30543 D24 0.15404 -0.00000 -0.00208 0.00019 -0.00189 0.15216 D25 -1.92296 -0.00000 -0.00211 0.00024 -0.00187 -1.92483 D26 -0.00541 0.00000 -0.00008 -0.00001 -0.00009 -0.00550 D27 -3.13515 0.00000 -0.00024 0.00006 -0.00018 -3.13533 D28 -0.00205 -0.00000 0.00020 -0.00001 0.00019 -0.00186 D29 -3.13774 0.00000 0.00026 -0.00031 -0.00004 -3.13778 D30 1.20786 -0.00000 0.00015 -0.00026 -0.00011 1.20775 D31 -1.29200 -0.00000 0.00049 -0.00066 -0.00017 -1.29217 D32 -2.59606 -0.00000 0.00010 -0.00031 -0.00021 -2.59627 D33 -2.96650 0.00000 0.00026 -0.00019 0.00006 -2.96644 D34 0.81682 0.00000 0.00061 -0.00060 0.00001 0.81683 D35 -0.48724 -0.00000 0.00021 -0.00025 -0.00004 -0.48728 D36 -0.86421 0.00000 0.00021 -0.00015 0.00006 -0.86415 D37 2.91911 0.00000 0.00056 -0.00055 0.00000 2.91912 D38 1.61505 0.00000 0.00016 -0.00021 -0.00004 1.61501 D39 -0.03991 -0.00000 -0.00012 -0.00011 -0.00023 -0.04015 D40 -2.56019 -0.00000 -0.00016 0.00018 0.00001 -2.56018 D41 2.45102 -0.00000 -0.00049 0.00030 -0.00019 2.45084 D42 -0.06925 -0.00000 -0.00053 0.00059 0.00006 -0.06920 D43 0.07398 0.00000 -0.00058 0.00074 0.00016 0.07414 D44 2.66935 0.00000 0.00028 -0.00023 0.00006 2.66940 D45 -2.39737 0.00001 -0.00052 0.00079 0.00027 -2.39710 D46 0.19799 0.00001 0.00034 -0.00017 0.00017 0.19816 D47 -2.87043 0.00000 0.00065 -0.00027 0.00038 -2.87004 D48 0.28631 -0.00000 0.00086 -0.00058 0.00028 0.28658 D49 -0.28132 0.00000 0.00053 -0.00040 0.00012 -0.28119 D50 2.87542 -0.00000 0.00073 -0.00071 0.00002 2.87543 D51 2.29902 -0.00000 0.00073 -0.00041 0.00031 2.29934 D52 -0.82743 -0.00000 0.00093 -0.00072 0.00021 -0.82722 D53 0.06270 -0.00000 -0.00079 0.00031 -0.00048 0.06222 D54 3.06702 -0.00000 -0.00044 -0.00012 -0.00057 3.06645 D55 -2.48379 -0.00000 -0.00080 0.00055 -0.00025 -2.48404 D56 0.52053 -0.00000 -0.00045 0.00012 -0.00033 0.52020 D57 1.23003 0.00000 -0.00107 0.00059 -0.00048 1.22954 D58 -2.04884 -0.00000 -0.00072 0.00016 -0.00056 -2.04941 D59 -0.20640 0.00000 -0.00024 0.00019 -0.00005 -0.20645 D60 -2.55844 0.00000 -0.00001 -0.00009 -0.00010 -2.55854 D61 2.32188 -0.00000 0.00009 0.00007 0.00016 2.32204 D62 -0.03016 -0.00000 0.00033 -0.00021 0.00011 -0.03005 D63 3.13403 -0.00000 -0.00011 0.00005 -0.00006 3.13397 D64 -0.20993 -0.00000 -0.00017 0.00006 -0.00010 -0.21004 D65 -0.02281 0.00000 -0.00032 0.00036 0.00005 -0.02276 D66 2.91641 0.00000 -0.00038 0.00038 0.00000 2.91642 D67 -2.83377 0.00000 -0.00039 0.00056 0.00017 -2.83360 D68 0.50802 0.00000 -0.00055 0.00091 0.00036 0.50838 D69 0.50606 0.00000 -0.00033 0.00056 0.00022 0.50628 D70 -2.43534 0.00000 -0.00049 0.00091 0.00041 -2.43493 D71 -0.27015 -0.00000 0.00044 -0.00089 -0.00045 -0.27060 D72 2.65621 -0.00001 0.00063 -0.00127 -0.00064 2.65556 D73 2.74626 0.00000 0.00036 0.00005 0.00041 2.74667 D74 -0.25248 0.00000 -0.00000 0.00050 0.00050 -0.25198 D75 -0.11388 -0.00000 0.00263 -0.00243 0.00020 -0.11368 D76 3.01441 -0.00000 0.00281 -0.00251 0.00030 3.01470 D77 1.20563 -0.00000 0.00238 -0.00210 0.00027 1.20590 D78 -1.94927 -0.00000 0.00255 -0.00219 0.00037 -1.94890 D79 -2.73117 0.00000 0.00192 -0.00161 0.00031 -2.73086 D80 0.39712 0.00000 0.00210 -0.00169 0.00041 0.39753 D81 0.00851 -0.00000 -0.00023 0.00003 -0.00020 0.00832 D82 -3.13949 -0.00000 -0.00030 0.00035 0.00005 -3.13944 D83 -3.13103 -0.00000 -0.00019 -0.00062 -0.00082 -3.13185 D84 0.00414 -0.00000 -0.00026 -0.00031 -0.00057 0.00358 D85 -3.04895 -0.00000 -0.00271 -0.00364 -0.00635 -3.05530 D86 0.09386 -0.00000 -0.00257 -0.00372 -0.00628 0.08758 D87 0.09933 -0.00000 -0.00265 -0.00397 -0.00661 0.09272 D88 -3.04104 -0.00000 -0.00250 -0.00404 -0.00654 -3.04759 D89 -3.13490 0.00000 0.00009 -0.00038 -0.00029 -3.13519 D90 0.01314 -0.00000 -0.00028 -0.00048 -0.00076 0.01238 D91 0.00548 -0.00000 -0.00005 -0.00031 -0.00036 0.00512 D92 -3.12967 -0.00000 -0.00042 -0.00040 -0.00083 -3.13049 D93 3.13613 -0.00000 -0.00003 0.00025 0.00022 3.13635 D94 -0.00429 -0.00000 -0.00015 0.00033 0.00018 -0.00410 D95 -0.00427 -0.00000 0.00011 0.00017 0.00029 -0.00398 D96 3.13850 0.00000 -0.00000 0.00026 0.00025 3.13875 D97 -0.00281 0.00000 0.00001 0.00019 0.00019 -0.00261 D98 -3.14128 -0.00000 -0.00018 0.00013 -0.00005 -3.14133 D99 3.13243 0.00000 0.00037 0.00028 0.00066 3.13308 D100 -0.00604 0.00000 0.00018 0.00023 0.00041 -0.00563 D101 -0.00112 -0.00000 -0.00002 0.00007 0.00005 -0.00107 D102 -3.14095 -0.00000 -0.00010 0.00004 -0.00007 -3.14101 D103 3.13736 0.00000 0.00017 0.00013 0.00029 3.13766 D104 -0.00246 0.00000 0.00009 0.00009 0.00018 -0.00228 D105 0.00231 0.00000 0.00008 -0.00020 -0.00012 0.00219 D106 -3.14050 0.00000 0.00004 -0.00013 -0.00009 -3.14059 D107 -3.14105 0.00000 0.00016 -0.00017 -0.00001 -3.14106 D108 -0.00068 0.00000 0.00013 -0.00010 0.00002 -0.00065 D109 0.00042 0.00000 -0.00013 0.00008 -0.00005 0.00037 D110 3.14082 -0.00000 -0.00001 -0.00000 -0.00001 3.14081 D111 -3.13995 0.00000 -0.00009 0.00001 -0.00008 -3.14003 D112 0.00046 -0.00000 0.00003 -0.00007 -0.00004 0.00041 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.020897 0.000006 NO RMS Displacement 0.003667 0.000004 NO Predicted change in Energy=-6.405681D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644174 5.301945 7.295888 2 9 0 -1.111530 7.922909 3.841194 3 9 0 3.889564 9.620110 3.883763 4 8 0 3.114250 5.624682 4.903610 5 1 0 3.256561 5.387669 3.965557 6 7 0 5.257100 7.456354 0.950669 7 7 0 4.349829 6.052551 2.458268 8 7 0 4.951426 7.087907 3.082496 9 7 0 2.053918 7.542714 8.479381 10 7 0 -0.389793 9.412479 15.447442 11 6 0 4.556395 6.319461 1.181274 12 6 0 5.483859 7.914057 2.170243 13 6 0 4.939255 7.173099 4.534879 14 6 0 3.539247 6.927046 5.063247 15 6 0 2.419424 8.005788 4.927161 16 6 0 1.063458 7.510158 4.594472 17 6 0 0.117471 8.361282 4.153938 18 6 0 0.346439 9.792538 4.255848 19 6 0 1.634226 10.180528 4.202324 20 6 0 2.659452 9.344793 4.365158 21 6 0 3.074827 7.577968 6.296515 22 6 0 2.295130 6.918157 7.364539 23 6 0 1.006823 5.523438 8.871550 24 6 0 1.322902 6.765293 9.351021 25 6 0 0.953111 7.318320 10.667713 26 6 0 0.300174 6.534481 11.628558 27 6 0 -0.048472 7.068222 12.858822 28 6 0 0.258305 8.404189 13.144731 29 6 0 0.913799 9.196874 12.196455 30 6 0 1.256759 8.652425 10.967916 31 6 0 -0.100713 8.962666 14.420247 32 1 0 4.188581 5.672145 0.398424 33 1 0 6.011513 8.817936 2.438163 34 1 0 0.833942 6.459425 4.721568 35 1 0 -0.484779 10.428765 4.554689 36 1 0 3.702233 8.371740 6.689705 37 1 0 0.441744 4.735278 9.347105 38 1 0 0.064482 5.496334 11.421647 39 1 0 -0.553260 6.458176 13.599250 40 1 0 1.149166 10.230333 12.424742 41 1 0 1.763909 9.256885 10.225534 42 1 0 5.326026 8.147935 4.820776 43 1 0 5.584069 6.390944 4.944514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137925 0.000000 3 F 5.943982 5.281405 0.000000 4 O 2.826355 4.926235 4.195789 0.000000 5 H 3.701115 5.052042 4.280297 0.977943 0.000000 6 N 7.612918 7.009441 3.892947 4.855159 4.167873 7 N 5.593438 5.936090 3.869284 2.772981 1.977176 8 N 5.646260 6.167032 2.860354 2.971986 2.557963 9 N 2.567020 5.628267 5.367017 4.193959 5.144432 10 N 9.353146 11.723681 12.331855 11.738744 12.701523 11 C 6.848714 6.463095 4.317684 4.051949 3.210925 12 C 6.916542 6.803771 2.896298 4.281072 3.816627 13 C 4.688492 6.136401 2.741106 2.421612 2.518601 14 C 3.349171 4.910690 2.960827 1.379224 1.911679 15 C 3.677316 3.695109 2.419922 2.480525 2.912049 16 C 3.537102 2.338453 3.597760 2.802915 3.116119 17 C 4.643514 1.341798 3.985766 4.126945 4.328020 18 C 5.575966 2.406891 3.566779 5.044938 5.287339 19 C 5.776748 3.573015 2.345655 4.841281 5.065524 20 C 5.095547 4.064061 1.349339 3.786292 4.021823 21 C 2.868065 4.865508 3.264278 2.399388 3.203717 22 C 1.743732 5.002881 4.685997 2.898312 3.849653 23 C 1.714055 5.962329 7.069012 4.494001 5.398938 24 C 2.543261 6.133900 6.680467 4.928427 5.885585 25 C 3.989052 7.157487 7.742284 6.384655 7.345216 26 C 4.700799 8.035153 9.076710 7.346542 8.293190 27 C 6.077089 9.120208 10.127781 8.681706 9.635231 28 C 6.764134 9.416149 10.021478 9.154133 10.116628 29 C 6.302339 8.691107 8.839409 8.413569 9.367298 30 C 4.985940 7.545274 7.619272 7.028038 7.980657 31 C 8.197682 10.677977 11.285922 10.585108 11.547833 32 H 7.361119 6.708933 5.274792 4.631753 3.697840 33 H 7.418446 7.314869 2.689965 4.966834 4.657191 34 H 2.936556 2.588766 4.475340 2.435105 2.754867 35 H 6.191195 2.679777 4.498771 6.012817 6.305343 36 H 3.745225 5.611397 3.076821 3.328992 4.065008 37 H 2.444266 6.548947 8.099206 5.260986 6.108181 38 H 4.422114 8.045777 9.405130 7.197386 8.111378 39 H 6.774803 9.883156 11.141238 9.474149 10.414834 40 H 7.130160 9.171272 8.990576 9.035541 9.972478 41 H 4.923283 7.127934 6.698388 6.583252 7.509073 42 H 5.270852 6.515546 2.260246 3.356430 3.554316 43 H 4.715682 6.956672 3.797901 2.586279 2.717023 6 7 8 9 10 6 N 0.000000 7 N 2.250923 0.000000 8 N 2.184920 1.350386 0.000000 9 N 8.182257 6.614046 6.142375 0.000000 10 N 15.680250 14.229257 13.668362 7.617192 0.000000 11 C 1.355246 1.320842 2.088350 7.811601 15.412822 12 C 1.322222 2.198678 1.340974 7.190800 14.595515 13 C 3.609407 2.432153 1.454930 4.901111 12.348992 14 C 4.488260 2.864909 2.437930 3.775609 11.377444 15 C 4.915970 3.692835 3.264403 3.600876 10.979380 16 C 5.555793 4.181892 4.192930 4.009313 11.113852 17 C 6.123367 5.110616 5.112396 4.809297 11.353658 18 C 6.363690 5.765928 5.467877 5.080889 11.222221 19 C 5.578495 5.239888 4.671416 5.042561 11.451603 20 C 4.687506 4.163228 3.462932 4.532218 11.494324 21 C 5.775393 4.322576 3.753891 2.410063 9.955324 22 C 7.085242 5.389115 5.041886 1.300433 8.874895 23 C 9.194638 7.251610 7.177786 2.308176 7.766436 24 C 9.301688 7.561768 7.250150 1.377869 6.863473 25 C 10.628467 8.974121 8.577595 2.459863 5.388385 26 C 11.808398 10.036244 9.745543 3.742922 4.831439 27 C 13.042387 11.337909 10.980707 4.881054 3.508987 28 C 13.212928 11.682091 11.180633 5.072657 2.595989 29 C 12.180369 10.794692 10.188937 4.225253 3.509238 30 C 10.852583 9.420220 8.847493 2.838966 4.832697 31 C 14.574109 13.090647 12.553224 6.477082 1.158028 32 H 2.151769 2.100872 3.128986 8.564910 16.168628 33 H 2.153063 3.226291 2.128838 7.333830 14.511083 34 H 5.897277 4.201135 4.476072 4.096708 11.192069 35 H 7.402254 6.849792 6.548358 5.493403 10.940471 36 H 6.015985 4.868581 4.027489 2.570441 9.722436 37 H 10.054454 8.028973 8.069537 3.351678 7.731867 38 H 11.851005 9.950665 9.795752 4.099079 5.634676 39 H 13.955044 12.178929 11.886978 5.846936 3.488615 40 H 12.498977 11.270701 10.564543 4.858780 3.489125 41 H 10.073104 8.791199 8.117126 2.464050 5.650748 42 H 3.932017 3.305305 2.070170 4.945541 12.132423 43 H 4.146421 2.796298 2.086411 5.126775 12.455047 11 12 13 14 15 11 C 0.000000 12 C 2.093080 0.000000 13 C 3.481659 2.537146 0.000000 14 C 4.058752 3.622869 1.516489 0.000000 15 C 4.630552 4.123077 2.682686 1.560835 0.000000 16 C 5.026758 5.057664 3.890882 2.586368 1.481545 17 C 5.719250 5.738743 4.980613 3.820003 2.454229 18 C 6.264104 5.854188 5.294646 4.365427 2.817872 19 C 5.707334 4.907740 4.480897 3.867226 2.423101 20 C 4.784156 3.852523 3.153183 2.665871 1.471868 21 C 5.472164 4.789834 2.596801 1.469808 1.577249 22 C 6.610940 6.175801 3.881156 2.616076 2.671929 23 C 8.507260 8.406332 6.082115 4.783979 4.869878 24 C 8.797671 8.378353 6.036518 4.829426 4.723530 25 C 10.196760 9.648294 7.315879 6.184758 5.964615 26 C 11.283058 10.873525 8.499953 7.331372 7.180856 27 C 12.574998 12.065150 9.704456 8.582695 8.359474 28 C 12.881924 12.164950 9.877066 8.846293 8.506328 29 C 11.953336 11.093061 8.888179 7.932702 7.518526 30 C 10.588139 9.788392 7.558648 6.561387 6.185520 31 C 14.280952 13.503689 11.239410 10.244340 9.868404 32 H 1.080351 3.137396 4.463926 4.874114 5.393075 33 H 3.152700 1.080369 2.872532 4.071687 4.444974 34 H 5.139059 5.499721 4.171064 2.766602 2.224244 35 H 7.326646 6.901737 6.326128 5.358493 3.800519 36 H 5.940055 4.879467 2.758666 2.181530 2.210448 37 H 9.280129 9.329250 7.023397 5.722745 5.843232 38 H 11.212496 10.991064 8.602472 7.385809 7.349930 39 H 13.428848 13.007251 10.622696 9.477964 9.297155 40 H 12.382233 11.371431 9.271537 8.415212 7.923123 41 H 9.910857 8.973791 6.841677 5.935418 5.483403 42 H 4.145072 2.665508 1.087030 2.177600 2.912019 43 H 3.901692 3.166464 1.093322 2.117263 3.552887 16 17 18 19 20 16 C 0.000000 17 C 1.346616 0.000000 18 C 2.416204 1.453033 0.000000 19 C 2.758701 2.369080 1.346030 0.000000 20 C 2.442472 2.733784 2.358485 1.332687 0.000000 21 C 2.635745 3.734993 4.063587 3.637895 2.650349 22 C 3.088811 4.139175 4.660839 4.591237 3.875253 23 C 4.716319 5.576753 6.321869 6.624484 6.135268 24 C 4.821503 5.568655 6.006537 6.186262 5.770531 25 C 6.077272 6.649460 6.899407 7.103337 6.836695 26 C 7.142332 7.696787 8.060641 8.379875 8.137631 27 C 8.350520 8.801962 9.032664 9.351624 9.200976 28 C 8.634494 8.991997 8.997084 9.220367 9.150472 29 C 7.788296 8.124926 7.983105 8.086576 8.024862 30 C 6.477880 6.914697 6.868799 6.946281 6.785524 31 C 10.000546 10.286222 10.208019 10.435475 10.434048 32 H 5.545404 6.157052 6.827841 6.428056 5.617967 33 H 5.553666 6.155660 6.028838 4.912185 3.902205 34 H 1.082992 2.110118 3.400617 3.841442 3.432909 35 H 3.304071 2.190385 1.088583 2.162398 3.331231 36 H 3.477853 4.390984 4.382200 3.706134 2.727223 37 H 5.538412 6.342085 7.176758 7.585613 7.140424 38 H 7.187750 7.812191 8.359757 8.747822 8.446215 39 H 9.209043 9.658447 9.961255 10.341335 10.194240 40 H 8.289742 8.541892 8.219906 8.236863 8.247547 41 H 5.937217 6.354301 6.159002 6.094997 5.929059 42 H 4.315954 5.255401 5.274480 4.259495 2.958154 43 H 4.670235 5.864379 6.283142 5.523862 4.196936 21 22 23 24 25 21 C 0.000000 22 C 1.477820 0.000000 23 C 3.889542 2.424058 0.000000 24 C 3.613820 2.216914 1.368211 0.000000 25 C 4.865847 3.587771 2.539820 1.475216 0.000000 26 C 6.100676 4.723231 3.020373 2.507274 1.401411 27 C 7.285514 5.975126 4.404355 3.778505 2.422123 28 C 7.450738 6.306152 5.207598 4.267502 2.792397 29 C 6.488467 5.517974 4.955581 3.765163 2.422306 30 C 5.126580 4.131613 3.774623 2.485959 1.400771 31 C 8.831561 7.726777 6.621401 5.705451 4.230358 32 H 6.297625 7.325603 9.052047 9.463408 10.892036 33 H 5.004850 6.456767 8.791423 8.601397 9.775570 34 H 2.958574 3.054636 4.257735 4.665241 6.009038 35 H 4.881782 5.286541 6.702417 6.300281 7.007956 36 H 1.085501 2.132661 4.487595 3.914651 4.948931 37 H 4.931542 3.482897 1.080122 2.213010 2.945778 38 H 6.297805 4.843294 2.718774 2.735209 2.162801 39 H 8.230850 6.869973 5.065446 4.654219 3.406305 40 H 6.949703 6.155436 5.899177 4.635131 3.406671 41 H 4.469280 3.733248 4.042905 2.677180 2.147312 42 H 2.751466 4.143599 6.477057 6.201598 7.348287 43 H 3.087593 4.117232 6.093058 6.141253 7.420297 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407559 1.400237 0.000000 29 C 2.790588 2.428139 1.399017 0.000000 30 C 2.416028 2.790852 2.407707 1.386851 0.000000 31 C 3.721601 2.455543 1.437961 2.455471 3.722575 32 H 11.915504 13.234922 13.615413 12.741329 11.366258 33 H 11.058794 12.180930 12.161463 11.016104 9.766871 34 H 6.927990 8.207569 8.663898 7.960775 6.633618 35 H 8.113028 8.968960 8.856630 7.865759 6.878795 36 H 6.272304 7.336549 7.316355 6.227400 4.935810 37 H 2.908986 4.244419 5.283608 5.314835 4.316864 38 H 1.084487 2.132853 3.385588 3.875005 3.404160 39 H 2.148907 1.084066 2.156894 3.408894 3.874895 40 H 3.874793 3.409063 2.155648 1.084227 2.150281 41 H 3.394478 3.874168 3.393470 2.147281 1.083376 42 H 8.614425 9.729399 9.748625 8.658445 7.389234 43 H 8.521537 9.737582 9.983009 9.070575 7.753792 31 32 33 34 35 31 C 0.000000 32 H 15.027877 0.000000 33 H 13.451788 4.168887 0.000000 34 H 10.060028 5.528380 6.130559 0.000000 35 H 9.981292 7.857497 7.019705 4.185993 0.000000 36 H 8.635559 6.863276 4.858752 3.969585 5.130372 37 H 6.625846 9.746558 9.768516 4.951979 7.499432 38 H 4.586321 11.770749 11.274005 6.812537 8.472642 39 H 2.674191 14.048655 13.161861 8.985409 9.877973 40 H 2.674177 13.215424 11.196832 8.582423 8.040328 41 H 4.599891 10.737853 8.881327 6.243738 6.211955 42 H 11.057266 5.194277 2.568197 4.799971 6.248074 43 H 11.345484 4.809469 3.514939 4.755849 7.299786 36 37 38 39 40 36 H 0.000000 37 H 5.560253 0.000000 38 H 6.625139 2.241708 0.000000 39 H 8.337431 4.694587 2.459411 0.000000 40 H 6.546997 6.337817 4.959181 4.301963 0.000000 41 H 4.128277 4.792149 4.296566 4.958226 2.482342 42 H 2.485898 7.482653 8.847956 10.699668 8.922042 43 H 3.241998 6.969042 8.556834 10.610174 9.505950 41 42 43 41 H 0.000000 42 H 6.567333 0.000000 43 H 7.120142 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277527 0.0637753 0.0618987 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3703850181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.004453 -0.003175 0.002103 Rot= 1.000000 0.000064 -0.000027 -0.000175 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1218 347. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2463 1667. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364805 A.U. after 7 cycles NFock= 7 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 -0.000000317 0.000000235 -0.000000078 2 9 -0.000005137 -0.000000476 -0.000001080 3 9 -0.000005416 0.000001208 -0.000000350 4 8 0.000001617 0.000005871 -0.000006204 5 1 -0.000000524 0.000000403 0.000002400 6 7 0.000000149 0.000003234 -0.000003877 7 7 0.000000005 0.000003537 0.000001207 8 7 -0.000000970 -0.000000924 -0.000004982 9 7 -0.000001438 -0.000000310 0.000001758 10 7 -0.000000057 -0.000003203 0.000000612 11 6 -0.000000481 0.000000773 0.000001598 12 6 0.000001071 0.000001781 0.000007657 13 6 -0.000003000 0.000004411 0.000002108 14 6 -0.000000140 -0.000010827 -0.000000618 15 6 0.000005400 0.000005870 -0.000003124 16 6 -0.000005686 0.000000620 -0.000001157 17 6 0.000009515 0.000001362 0.000005047 18 6 -0.000000501 0.000002305 -0.000001905 19 6 -0.000001981 0.000006216 0.000004724 20 6 0.000006093 -0.000003992 0.000000819 21 6 0.000001492 0.000002877 0.000001262 22 6 -0.000000670 -0.000003569 -0.000001668 23 6 0.000000379 0.000000548 -0.000002293 24 6 0.000001380 0.000000264 -0.000000859 25 6 0.000000538 0.000000732 0.000000470 26 6 0.000000451 -0.000001558 -0.000003136 27 6 -0.000000395 -0.000000286 0.000002399 28 6 0.000000583 -0.000004274 -0.000002846 29 6 -0.000001425 -0.000000852 0.000003984 30 6 -0.000000570 -0.000007310 -0.000002077 31 6 -0.000001781 -0.000003541 0.000002602 32 1 0.000000137 0.000002942 -0.000001032 33 1 0.000000389 0.000002193 0.000001209 34 1 0.000000433 0.000000951 -0.000002153 35 1 0.000000538 0.000001019 -0.000000050 36 1 -0.000000431 0.000000462 0.000001616 37 1 0.000000443 -0.000001307 -0.000001808 38 1 -0.000000787 -0.000002176 -0.000000746 39 1 -0.000000273 -0.000002831 -0.000000965 40 1 -0.000000253 -0.000002982 0.000000913 41 1 -0.000000053 -0.000001191 0.000000515 42 1 -0.000000524 0.000001050 0.000000646 43 1 0.000002197 0.000000743 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010827 RMS 0.000002839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005778 RMS 0.000001303 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 54 57 58 59 60 DE= -5.85D-08 DEPred=-6.41D-08 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.40D-02 DXMaxT set to 1.30D-01 ITU= 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 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 0.00183 0.00231 0.00364 0.00782 Eigenvalues --- 0.01142 0.01506 0.01532 0.01676 0.01751 Eigenvalues --- 0.01813 0.01918 0.01957 0.02003 0.02083 Eigenvalues --- 0.02100 0.02147 0.02156 0.02172 0.02191 Eigenvalues --- 0.02206 0.02223 0.02250 0.02261 0.02386 Eigenvalues --- 0.02457 0.02524 0.02551 0.02630 0.02652 Eigenvalues --- 0.02798 0.03290 0.04190 0.05160 0.05698 Eigenvalues --- 0.05814 0.05900 0.06617 0.06739 0.07353 Eigenvalues --- 0.08042 0.08623 0.09094 0.10211 0.12497 Eigenvalues --- 0.13232 0.13493 0.15559 0.15903 0.15976 Eigenvalues --- 0.16001 0.16003 0.16021 0.16032 0.16158 Eigenvalues --- 0.16416 0.16829 0.17987 0.19357 0.20939 Eigenvalues --- 0.21943 0.22043 0.22750 0.22899 0.23860 Eigenvalues --- 0.23927 0.24211 0.24507 0.24685 0.24938 Eigenvalues --- 0.25310 0.26140 0.27411 0.28241 0.28713 Eigenvalues --- 0.29582 0.30330 0.30895 0.31952 0.32424 Eigenvalues --- 0.33350 0.34024 0.34331 0.34870 0.34963 Eigenvalues --- 0.35035 0.35268 0.35284 0.35329 0.35430 Eigenvalues --- 0.35476 0.35552 0.35632 0.35675 0.35963 Eigenvalues --- 0.36126 0.36377 0.39058 0.39894 0.42039 Eigenvalues --- 0.42505 0.44201 0.45792 0.46130 0.46425 Eigenvalues --- 0.46596 0.47365 0.47949 0.49404 0.49736 Eigenvalues --- 0.50818 0.51820 0.52310 0.52773 0.53918 Eigenvalues --- 0.55226 0.56196 0.57264 0.58983 0.61082 Eigenvalues --- 0.64577 0.68194 1.29744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 RFO step: Lambda=-1.59311082D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24419 -0.25410 0.00973 0.00018 Iteration 1 RMS(Cart)= 0.00101409 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29518 -0.00000 0.00001 -0.00002 -0.00001 3.29517 R2 3.23909 -0.00000 -0.00001 0.00000 -0.00001 3.23909 R3 2.53563 0.00001 -0.00000 0.00002 0.00002 2.53565 R4 2.54988 -0.00000 0.00000 -0.00002 -0.00002 2.54986 R5 1.84804 -0.00000 -0.00002 0.00001 -0.00000 1.84804 R6 2.60636 -0.00000 0.00001 -0.00002 -0.00001 2.60634 R7 2.56104 0.00000 0.00001 -0.00001 -0.00000 2.56104 R8 2.49864 0.00000 0.00000 0.00001 0.00001 2.49865 R9 2.55186 -0.00000 0.00000 -0.00001 -0.00001 2.55185 R10 2.49603 -0.00000 -0.00001 0.00001 0.00000 2.49603 R11 2.53407 -0.00000 -0.00000 -0.00001 -0.00001 2.53406 R12 2.74942 -0.00000 -0.00000 0.00001 0.00001 2.74943 R13 2.45746 0.00000 -0.00000 0.00001 0.00000 2.45746 R14 2.60380 -0.00000 0.00001 -0.00001 -0.00000 2.60379 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18835 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86575 -0.00000 -0.00000 -0.00001 -0.00001 2.86574 R19 2.05419 0.00000 -0.00000 0.00001 0.00001 2.05420 R20 2.06608 0.00000 -0.00000 0.00001 0.00000 2.06608 R21 2.94955 0.00000 -0.00000 -0.00005 -0.00005 2.94950 R22 2.77753 0.00000 0.00001 0.00000 0.00002 2.77755 R23 2.79971 0.00000 0.00001 0.00004 0.00004 2.79976 R24 2.78143 -0.00000 0.00003 -0.00003 -0.00000 2.78143 R25 2.98057 0.00000 -0.00005 0.00007 0.00002 2.98059 R26 2.54474 -0.00000 -0.00000 -0.00001 -0.00002 2.54472 R27 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74583 0.00000 0.00002 0.00002 0.00003 2.74587 R29 2.54363 -0.00000 -0.00002 -0.00001 -0.00003 2.54360 R30 2.05712 -0.00000 -0.00000 -0.00000 -0.00001 2.05712 R31 2.51841 0.00000 -0.00002 0.00002 -0.00000 2.51841 R32 2.79268 -0.00000 0.00000 -0.00000 0.00000 2.79268 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58554 -0.00000 0.00000 0.00000 0.00000 2.58555 R35 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R36 2.78775 0.00000 0.00001 0.00000 0.00001 2.78776 R37 2.64828 -0.00000 0.00000 -0.00000 0.00000 2.64829 R38 2.64707 -0.00000 0.00000 -0.00001 -0.00001 2.64707 R39 2.61847 0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 R41 2.64607 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64376 -0.00000 -0.00000 -0.00000 -0.00001 2.64375 R44 2.71735 0.00000 -0.00000 0.00001 0.00001 2.71736 R45 2.62077 0.00000 0.00000 0.00000 0.00001 2.62078 R46 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R47 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.87029 0.00000 0.00003 -0.00003 0.00001 1.87030 A3 1.79478 -0.00000 -0.00001 0.00000 -0.00000 1.79477 A4 1.79498 -0.00000 -0.00000 0.00000 -0.00000 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0.00030 0.00026 0.52046 D57 1.22954 0.00000 -0.00006 0.00065 0.00060 1.23014 D58 -2.04941 0.00000 -0.00010 0.00057 0.00048 -2.04893 D59 -0.20645 0.00000 0.00000 0.00015 0.00015 -0.20630 D60 -2.55854 0.00000 -0.00002 0.00017 0.00015 -2.55839 D61 2.32204 -0.00000 0.00005 -0.00011 -0.00007 2.32197 D62 -0.03005 -0.00000 0.00002 -0.00009 -0.00006 -0.03011 D63 3.13397 -0.00000 -0.00001 0.00006 0.00005 3.13401 D64 -0.21004 0.00000 -0.00001 0.00012 0.00010 -0.20994 D65 -0.02276 0.00000 0.00002 -0.00000 0.00002 -0.02275 D66 2.91642 0.00000 0.00002 0.00006 0.00007 2.91649 D67 -2.83360 -0.00000 0.00006 -0.00004 0.00002 -2.83358 D68 0.50838 -0.00000 0.00012 -0.00009 0.00003 0.50841 D69 0.50628 -0.00000 0.00006 -0.00010 -0.00004 0.50624 D70 -2.43493 -0.00000 0.00012 -0.00015 -0.00003 -2.43496 D71 -0.27060 0.00000 -0.00012 0.00022 0.00010 -0.27049 D72 2.65556 0.00000 -0.00018 0.00027 0.00009 2.65566 D73 2.74667 -0.00000 0.00006 -0.00040 -0.00034 2.74633 D74 -0.25198 -0.00000 0.00010 -0.00032 -0.00022 -0.25220 D75 -0.11368 0.00000 -0.00006 0.00037 0.00032 -0.11336 D76 3.01470 0.00000 -0.00003 0.00034 0.00030 3.01501 D77 1.20590 0.00000 -0.00003 0.00028 0.00025 1.20615 D78 -1.94890 -0.00000 -0.00001 0.00025 0.00024 -1.94866 D79 -2.73086 0.00000 -0.00000 0.00026 0.00026 -2.73060 D80 0.39753 -0.00000 0.00002 0.00023 0.00025 0.39777 D81 0.00832 0.00000 -0.00004 -0.00002 -0.00006 0.00826 D82 -3.13944 -0.00000 0.00002 -0.00001 0.00001 -3.13943 D83 -3.13185 -0.00000 -0.00018 -0.00005 -0.00023 -3.13208 D84 0.00358 -0.00000 -0.00012 -0.00004 -0.00016 0.00341 D85 -3.05530 -0.00000 -0.00141 -0.00035 -0.00176 -3.05706 D86 0.08758 -0.00000 -0.00140 -0.00034 -0.00174 0.08584 D87 0.09272 -0.00000 -0.00147 -0.00036 -0.00183 0.09089 D88 -3.04759 -0.00000 -0.00146 -0.00035 -0.00181 -3.04940 D89 -3.13519 0.00000 -0.00007 -0.00002 -0.00008 -3.13528 D90 0.01238 0.00000 -0.00017 -0.00004 -0.00021 0.01217 D91 0.00512 -0.00000 -0.00008 -0.00002 -0.00010 0.00501 D92 -3.13049 -0.00000 -0.00018 -0.00005 -0.00023 -3.13073 D93 3.13635 -0.00000 0.00005 0.00001 0.00006 3.13641 D94 -0.00410 -0.00000 0.00005 0.00001 0.00005 -0.00405 D95 -0.00398 -0.00000 0.00006 0.00002 0.00008 -0.00390 D96 3.13875 0.00000 0.00006 0.00002 0.00007 3.13882 D97 -0.00261 0.00000 0.00004 0.00001 0.00006 -0.00256 D98 -3.14133 0.00000 -0.00001 -0.00000 -0.00001 -3.14134 D99 3.13308 0.00000 0.00014 0.00004 0.00018 3.13327 D100 -0.00563 0.00000 0.00009 0.00003 0.00012 -0.00552 D101 -0.00107 -0.00000 0.00001 0.00000 0.00001 -0.00106 D102 -3.14101 -0.00000 -0.00001 -0.00001 -0.00002 -3.14103 D103 3.13766 0.00000 0.00007 0.00002 0.00008 3.13774 D104 -0.00228 -0.00000 0.00004 0.00001 0.00005 -0.00223 D105 0.00219 -0.00000 -0.00003 -0.00001 -0.00004 0.00215 D106 -3.14059 0.00000 -0.00002 -0.00001 -0.00003 -3.14062 D107 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00037 0.00000 -0.00001 -0.00000 -0.00001 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14003 0.00000 -0.00002 -0.00000 -0.00002 -3.14005 D112 0.00041 -0.00000 -0.00001 -0.00000 -0.00001 0.00040 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.005668 0.000006 NO RMS Displacement 0.001014 0.000004 NO Predicted change in Energy=-4.859751D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645149 5.301629 7.296133 2 9 0 -1.111891 7.922376 3.842338 3 9 0 3.888850 9.620149 3.882959 4 8 0 3.114693 5.624676 4.903607 5 1 0 3.256973 5.387648 3.965554 6 7 0 5.256991 7.456393 0.950431 7 7 0 4.349959 6.052631 2.458211 8 7 0 4.951456 7.088120 3.082306 9 7 0 2.054023 7.542730 8.479286 10 7 0 -0.390250 9.412821 15.447050 11 6 0 4.556437 6.319437 1.181181 12 6 0 5.483749 7.914242 2.169956 13 6 0 4.939336 7.173506 4.534681 14 6 0 3.539435 6.927126 5.063160 15 6 0 2.419429 8.005645 4.927144 16 6 0 1.063429 7.509822 4.594778 17 6 0 0.117161 8.360878 4.154745 18 6 0 0.345939 9.792173 4.256779 19 6 0 1.633651 10.180311 4.202861 20 6 0 2.659071 9.344701 4.365100 21 6 0 3.075036 7.578004 6.296468 22 6 0 2.295515 6.918083 7.364554 23 6 0 1.007653 5.523143 8.871729 24 6 0 1.323218 6.765205 9.351009 25 6 0 0.953177 7.318330 10.667594 26 6 0 0.298583 6.535057 11.627776 27 6 0 -0.050179 7.068875 12.857973 28 6 0 0.258085 8.404373 13.144473 29 6 0 0.915160 9.196512 12.196841 30 6 0 1.258248 8.651978 10.968370 31 6 0 -0.101072 8.962932 14.419917 32 1 0 4.188663 5.672000 0.398411 33 1 0 6.011301 8.818214 2.437767 34 1 0 0.834153 6.459020 4.721740 35 1 0 -0.485263 10.428236 4.556003 36 1 0 3.702325 8.371897 6.689600 37 1 0 0.442996 4.734762 9.347414 38 1 0 0.061558 5.497314 11.420374 39 1 0 -0.556259 6.459263 13.597876 40 1 0 1.151653 10.229616 12.425564 41 1 0 1.766614 9.256027 10.226487 42 1 0 5.325806 8.148515 4.820407 43 1 0 5.584442 6.391628 4.944395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137926 0.000000 3 F 5.944204 5.281239 0.000000 4 O 2.826323 4.926431 4.195813 0.000000 5 H 3.701099 5.052425 4.280204 0.977941 0.000000 6 N 7.612906 7.010201 3.892733 4.855124 4.167823 7 N 5.593343 5.936628 3.869071 2.772902 1.977094 8 N 5.646198 6.167480 2.860306 2.971953 2.557930 9 N 2.567014 5.627471 5.367353 4.193975 5.144437 10 N 9.353192 11.722267 12.332148 11.738777 12.701536 11 C 6.848662 6.463831 4.317404 4.051885 3.210852 12 C 6.916523 6.804365 2.896239 4.281050 3.816593 13 C 4.688413 6.136570 2.741227 2.421633 2.518639 14 C 3.349138 4.910780 2.960969 1.379217 1.911678 15 C 3.677407 3.695126 2.419947 2.480516 2.912051 16 C 3.537207 2.338458 3.597661 2.803004 3.116276 17 C 4.643498 1.341808 3.985632 4.127081 4.328314 18 C 5.575895 2.406900 3.566729 5.045039 5.287606 19 C 5.776677 3.572988 2.345643 4.841316 5.065679 20 C 5.095628 4.064043 1.349328 3.786313 4.021864 21 C 2.868064 4.865358 3.264609 2.399401 3.203735 22 C 1.743726 5.002502 4.686297 2.898313 3.849654 23 C 1.714051 5.961842 7.069270 4.493987 5.398921 24 C 2.543267 6.133046 6.680773 4.928445 5.885592 25 C 3.989067 7.156361 7.742597 6.384682 7.345226 26 C 4.700821 8.032879 9.076893 7.346681 8.293266 27 C 6.077118 9.117970 10.127972 8.681824 9.635294 28 C 6.764174 9.414822 10.021786 9.154168 10.116645 29 C 6.302375 8.690804 8.839849 8.413514 9.367263 30 C 4.985966 7.545211 7.619742 7.027965 7.980613 31 C 8.197727 10.676595 11.286225 10.585143 11.547849 32 H 7.361060 6.709746 5.274451 4.631677 3.697757 33 H 7.418448 7.315408 2.690070 4.966829 4.657171 34 H 2.936795 2.588793 4.475205 2.435173 2.754943 35 H 6.191048 2.679797 4.498762 6.012878 6.305592 36 H 3.745184 5.611207 3.077362 3.329011 4.065035 37 H 2.444231 6.548620 8.099456 5.260925 6.108121 38 H 4.422151 8.042670 9.405241 7.197646 8.111537 39 H 6.774827 9.880281 11.141355 9.474320 10.414928 40 H 7.130194 9.171628 8.991096 9.035422 9.972402 41 H 4.923311 7.128939 6.699016 6.583091 7.508982 42 H 5.270789 6.515497 2.260389 3.356443 3.554326 43 H 4.715591 6.956909 3.798028 2.586415 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250924 0.000000 8 N 2.184918 1.350381 0.000000 9 N 8.182304 6.614004 6.142408 0.000000 10 N 15.680271 14.229209 13.668393 7.617182 0.000000 11 C 1.355246 1.320843 2.088346 7.811585 15.412780 12 C 1.322227 2.198674 1.340968 7.190875 14.595576 13 C 3.609401 2.432171 1.454933 4.901149 12.349042 14 C 4.488280 2.864864 2.437930 3.775623 11.377447 15 C 4.916064 3.692809 3.264421 3.600767 10.979202 16 C 5.556085 4.182057 4.193108 4.008960 11.113344 17 C 6.124016 5.111048 5.112773 4.808582 11.352543 18 C 6.364451 5.766386 5.468280 5.080070 11.220876 19 C 5.579124 5.240217 4.671737 5.041959 11.450633 20 C 4.687734 4.163298 3.463055 4.532076 11.494026 21 C 5.775450 4.322546 3.753902 2.410063 9.955296 22 C 7.085273 5.389058 5.041883 1.300434 8.874897 23 C 9.194634 7.251522 7.177754 2.308166 7.766504 24 C 9.301721 7.561717 7.250174 1.377868 6.863496 25 C 10.628506 8.974078 8.577635 2.459860 5.388404 26 C 11.808487 10.036299 9.745777 3.742989 4.831447 27 C 13.042461 11.337946 10.980911 4.881097 3.508996 28 C 13.212962 11.682050 11.180673 5.072651 2.595991 29 C 12.180363 10.794569 10.188805 4.225189 3.509238 30 C 10.852579 9.420089 8.847341 2.838878 4.832702 31 C 14.574139 13.090604 12.553262 6.477076 1.158028 32 H 2.151769 2.100874 3.128983 8.564861 16.168541 33 H 2.153069 3.226287 2.128833 7.333952 14.511198 34 H 5.897374 4.201143 4.476125 4.096542 11.191800 35 H 7.403072 6.850257 6.548746 5.492383 10.938694 36 H 6.016078 4.868581 4.027529 2.570485 9.722429 37 H 10.054409 8.028838 8.069454 3.351677 7.732018 38 H 11.851170 9.950835 9.796180 4.099225 5.634666 39 H 13.955143 12.179016 11.887287 5.847003 3.488627 40 H 12.498930 11.270514 10.564279 4.858678 3.489125 41 H 10.073064 8.790991 8.116795 2.463880 5.650746 42 H 3.931982 3.305296 2.070163 4.945597 12.132490 43 H 4.146408 2.796422 2.086419 5.126826 12.455132 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481668 2.537124 0.000000 14 C 4.058736 3.622897 1.516482 0.000000 15 C 4.630588 4.123166 2.682614 1.560807 0.000000 16 C 5.027004 5.057919 3.890935 2.586411 1.481568 17 C 5.719855 5.739262 4.980721 3.820056 2.454227 18 C 6.264783 5.854788 5.294710 4.365452 2.817878 19 C 5.707853 4.908261 4.480908 3.867214 2.423057 20 C 4.784304 3.852749 3.153166 2.665895 1.471867 21 C 5.472176 4.789891 2.596753 1.469816 1.577259 22 C 6.610919 6.175842 3.881136 2.616073 2.671912 23 C 8.507202 8.406340 6.082090 4.783961 4.869874 24 C 8.797642 8.378414 6.036558 4.829439 4.723446 25 C 10.196730 9.648370 7.315946 6.184776 5.964483 26 C 11.283048 10.873751 8.500365 7.331509 7.180465 27 C 12.574977 12.065352 9.704814 8.582805 8.359100 28 C 12.881892 12.165024 9.877128 8.846306 8.506167 29 C 11.953293 11.092999 8.887927 7.932612 7.518609 30 C 10.588100 9.788319 7.558349 6.561283 6.185668 31 C 14.280917 13.503759 11.239468 10.244350 9.868235 32 H 1.080352 3.137398 4.463939 4.874086 5.393098 33 H 3.152701 1.080370 2.872494 4.071735 4.445089 34 H 5.139109 5.499819 4.171092 2.766630 2.224261 35 H 7.327373 6.902354 6.326137 5.358468 3.800517 36 H 5.940100 4.879560 2.758626 2.181560 2.210478 37 H 9.280030 9.329212 7.023315 5.722694 5.843265 38 H 11.212533 10.991448 8.603204 7.386079 7.349375 39 H 13.428832 13.007537 10.623239 9.478132 9.296645 40 H 12.382174 11.371258 9.271052 8.415043 7.923358 41 H 9.910814 8.973582 6.841032 5.935202 5.483854 42 H 4.145048 2.665468 1.087033 2.177577 2.911844 43 H 3.901767 3.166386 1.093325 2.117289 3.552837 16 17 18 19 20 16 C 0.000000 17 C 1.346607 0.000000 18 C 2.416230 1.453051 0.000000 19 C 2.758671 2.369049 1.346016 0.000000 20 C 2.442459 2.733764 2.358506 1.332686 0.000000 21 C 2.635709 3.734822 4.063355 3.637689 2.650364 22 C 3.088665 4.138811 4.660419 4.590914 3.875226 23 C 4.716176 5.576348 6.321412 6.624154 6.135242 24 C 4.821170 5.567936 6.005730 6.185688 5.770406 25 C 6.076835 6.648536 6.898347 7.102587 6.836497 26 C 7.141304 7.694981 8.058700 8.378523 8.137105 27 C 8.349548 8.800197 9.030715 9.350255 9.200452 28 C 8.634007 8.990938 8.995822 9.219466 9.150210 29 C 7.788342 8.124678 7.982694 8.086272 8.024921 30 C 6.478051 6.914644 6.868610 6.946138 6.785672 31 C 10.000047 10.285128 10.206705 10.434534 10.433766 32 H 5.545644 6.157697 6.828569 6.428592 5.618096 33 H 5.553919 6.156139 6.029405 4.912707 3.902466 34 H 1.082992 2.110125 3.400655 3.841411 3.432881 35 H 3.304103 2.190409 1.088580 2.162400 3.331266 36 H 3.477819 4.390788 4.381910 3.705893 2.727275 37 H 5.538361 6.341822 7.176447 7.585386 7.140447 38 H 7.186285 7.809767 8.357259 8.746109 8.445493 39 H 9.207760 9.656209 9.958833 10.339642 10.193540 40 H 8.290132 8.542179 8.220072 8.236965 8.247816 41 H 5.938000 6.355158 6.159804 6.095576 5.929604 42 H 4.315866 5.255301 5.274313 4.259292 2.957979 43 H 4.670347 5.864525 6.283187 5.523833 4.196905 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889536 2.424051 0.000000 24 C 3.613824 2.216920 1.368213 0.000000 25 C 4.865846 3.587776 2.539842 1.475220 0.000000 26 C 6.100760 4.723294 3.020355 2.507292 1.401414 27 C 7.285570 5.975171 4.404366 3.778523 2.422130 28 C 7.450722 6.306158 5.207656 4.267523 2.792413 29 C 6.488376 5.517935 4.955660 3.765173 2.422314 30 C 5.126481 4.131562 3.774693 2.485959 1.400768 31 C 8.831540 7.726783 6.621466 5.705474 4.230376 32 H 6.297626 7.325563 9.051966 9.463343 10.891964 33 H 5.004932 6.456841 8.791465 8.601504 9.775701 34 H 2.958623 3.054633 4.257743 4.665089 6.008807 35 H 4.881473 5.286006 6.701808 6.299245 7.006581 36 H 1.085500 2.132663 4.487576 3.914678 4.948965 37 H 4.931524 3.482880 1.080120 2.213031 2.945842 38 H 6.297994 4.843431 2.718704 2.735253 2.162814 39 H 8.230944 6.870038 5.065432 4.654236 3.406310 40 H 6.949552 6.155363 5.899269 4.635135 3.406675 41 H 4.469091 3.733146 4.042996 2.677174 2.147306 42 H 2.751401 4.143587 6.477054 6.201662 7.348380 43 H 3.087508 4.117204 6.093046 6.141321 7.420404 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790581 2.428130 1.399013 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455547 1.437964 2.455474 3.722582 32 H 11.915377 13.234792 13.615336 12.741308 11.366249 33 H 11.059124 12.181233 12.161591 11.016046 9.766797 34 H 6.927189 8.206842 8.663641 7.961002 6.633950 35 H 8.110564 8.966455 8.854965 7.865160 6.878472 36 H 6.272561 7.336755 7.316366 6.227196 4.935567 37 H 2.908947 4.244447 5.283739 5.315015 4.317027 38 H 1.084485 2.132834 3.385577 3.874997 3.404157 39 H 2.148905 1.084066 2.156892 3.408886 3.874886 40 H 3.874785 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393467 2.147280 1.083375 42 H 8.614899 9.729816 9.748709 8.658168 7.388907 43 H 8.522233 9.738190 9.983110 9.070145 7.753284 31 32 33 34 35 31 C 0.000000 32 H 15.027797 0.000000 33 H 13.451913 4.168890 0.000000 34 H 10.059764 5.528409 6.130676 0.000000 35 H 9.979555 7.858303 7.020288 4.186049 0.000000 36 H 8.635563 6.863310 4.858874 3.969632 5.129977 37 H 6.625988 9.746439 9.768512 4.952063 7.498996 38 H 4.586308 11.770606 11.274531 6.811275 8.469510 39 H 2.674193 14.048485 13.162277 8.984377 9.874880 40 H 2.674182 13.215434 11.196621 8.582954 8.040457 41 H 4.599892 10.737906 8.881059 6.244595 6.212843 42 H 11.057344 5.194253 2.568146 4.799904 6.247845 43 H 11.345580 4.809577 3.514785 4.755981 7.299751 36 37 38 39 40 36 H 0.000000 37 H 5.560212 0.000000 38 H 6.625604 2.241460 0.000000 39 H 8.337744 4.694554 2.459382 0.000000 40 H 6.546627 6.338030 4.959173 4.301958 0.000000 41 H 4.127739 4.792346 4.296570 4.958215 2.482336 42 H 2.485855 7.482603 8.848771 10.700291 8.921488 43 H 3.241847 6.968949 8.558057 10.611103 9.505139 41 42 43 41 H 0.000000 42 H 6.566592 0.000000 43 H 7.119065 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277587 0.0637770 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3799420462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.001416 -0.001086 0.000742 Rot= 1.000000 0.000023 -0.000009 -0.000057 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2483 1721. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 7 cycles NFock= 7 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 -0.000000272 -0.000000641 -0.000000851 2 9 0.000000778 0.000001679 -0.000000045 3 9 0.000000551 0.000001200 0.000000977 4 8 0.000000174 0.000000738 -0.000001925 5 1 0.000000098 0.000001328 0.000000027 6 7 0.000001002 0.000003309 -0.000000047 7 7 0.000000211 0.000001597 -0.000001052 8 7 -0.000000116 0.000002431 -0.000000027 9 7 0.000000178 -0.000000616 -0.000000545 10 7 -0.000000496 -0.000003499 0.000000932 11 6 -0.000000336 0.000001598 0.000000616 12 6 0.000000551 0.000001888 -0.000000128 13 6 0.000000552 0.000000970 -0.000000057 14 6 -0.000000675 0.000000173 -0.000000278 15 6 0.000001549 0.000000422 0.000001231 16 6 -0.000000116 0.000001800 -0.000000028 17 6 -0.000000902 -0.000000218 -0.000000013 18 6 0.000000665 0.000002702 0.000001115 19 6 0.000000286 0.000000109 0.000000631 20 6 -0.000000296 0.000002011 0.000000827 21 6 -0.000000374 0.000000806 -0.000001225 22 6 0.000000078 0.000000597 0.000000189 23 6 -0.000000176 -0.000000915 -0.000001389 24 6 -0.000000479 -0.000001391 0.000000082 25 6 -0.000000278 -0.000001782 -0.000000243 26 6 -0.000000293 -0.000002314 -0.000001014 27 6 -0.000000595 -0.000002415 0.000000180 28 6 -0.000000326 -0.000002868 0.000000134 29 6 -0.000000078 -0.000001858 0.000000432 30 6 -0.000000141 -0.000001709 0.000000615 31 6 -0.000000396 -0.000003701 0.000000183 32 1 0.000000341 0.000002896 -0.000000690 33 1 0.000000156 0.000001856 0.000001031 34 1 0.000000171 0.000000980 -0.000000599 35 1 0.000000199 0.000000967 0.000001255 36 1 0.000000071 -0.000000133 0.000000756 37 1 -0.000000221 -0.000001041 -0.000001328 38 1 -0.000000329 -0.000001781 -0.000000939 39 1 -0.000000385 -0.000002908 -0.000000732 40 1 -0.000000274 -0.000002518 0.000001077 41 1 -0.000000152 -0.000001409 0.000000714 42 1 0.000000099 0.000000801 0.000000525 43 1 -0.000000005 0.000000858 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 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 0.000001018 RMS 0.000000200 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 31 57 58 59 60 61 DE= -4.76D-09 DEPred=-4.86D-09 R= 9.80D-01 Trust test= 9.80D-01 RLast= 4.04D-03 DXMaxT set to 1.30D-01 ITU= 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00014 0.00184 0.00268 0.00353 0.00821 Eigenvalues --- 0.01176 0.01512 0.01553 0.01632 0.01756 Eigenvalues --- 0.01813 0.01919 0.01973 0.02023 0.02084 Eigenvalues --- 0.02102 0.02147 0.02166 0.02178 0.02191 Eigenvalues --- 0.02205 0.02222 0.02249 0.02261 0.02387 Eigenvalues --- 0.02466 0.02528 0.02554 0.02632 0.02676 Eigenvalues --- 0.02847 0.03328 0.04326 0.05146 0.05701 Eigenvalues --- 0.05841 0.05966 0.06692 0.06782 0.07356 Eigenvalues --- 0.08101 0.08555 0.09175 0.10189 0.12545 Eigenvalues --- 0.13250 0.14344 0.15508 0.15878 0.15991 Eigenvalues --- 0.16002 0.16010 0.16028 0.16059 0.16195 Eigenvalues --- 0.16404 0.16820 0.18011 0.19625 0.20924 Eigenvalues --- 0.21973 0.22217 0.22747 0.22868 0.23793 Eigenvalues --- 0.23958 0.24195 0.24502 0.24715 0.24996 Eigenvalues --- 0.25496 0.26159 0.27410 0.28236 0.28909 Eigenvalues --- 0.29489 0.30162 0.30855 0.32222 0.32462 Eigenvalues --- 0.33054 0.33958 0.34358 0.34856 0.34984 Eigenvalues --- 0.35059 0.35261 0.35287 0.35331 0.35424 Eigenvalues --- 0.35460 0.35561 0.35650 0.35696 0.35959 Eigenvalues --- 0.36140 0.36330 0.38910 0.39943 0.42036 Eigenvalues --- 0.42494 0.43193 0.45796 0.46012 0.46486 Eigenvalues --- 0.47006 0.47354 0.47973 0.49278 0.50373 Eigenvalues --- 0.50758 0.51920 0.52221 0.52941 0.53874 Eigenvalues --- 0.55213 0.56258 0.57145 0.59023 0.61180 Eigenvalues --- 0.64562 0.68109 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 RFO step: Lambda=-4.57051172D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.00001 0.00714 -0.00977 0.00232 0.00031 Iteration 1 RMS(Cart)= 0.00003692 RMS(Int)= 0.00000001 Iteration 2 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 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56104 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60379 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18835 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 0.00000 0.00000 2.05420 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94950 -0.00000 -0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 0.00000 0.00000 0.00000 0.00001 2.78143 R25 2.98059 -0.00000 -0.00000 -0.00001 -0.00001 2.98058 R26 2.54472 -0.00000 -0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 0.00000 0.00000 0.00000 0.00001 2.74587 R29 2.54360 -0.00000 -0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 -0.00000 -0.00000 -0.00000 2.51841 R32 2.79268 0.00000 -0.00000 0.00000 0.00000 2.79268 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58555 0.00000 0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R36 2.78776 -0.00000 -0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 -0.00000 -0.00000 0.00000 -0.00000 2.64829 R38 2.64707 0.00000 -0.00000 0.00000 0.00000 2.64707 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 -0.00000 0.00000 -0.00000 -0.00000 2.71736 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 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79498 -0.00000 -0.00000 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0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.656596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645105 5.301653 7.296115 2 9 0 -1.111908 7.922369 3.842296 3 9 0 3.888826 9.620149 3.882912 4 8 0 3.114678 5.624688 4.903606 5 1 0 3.256984 5.387650 3.965561 6 7 0 5.257055 7.456359 0.950450 7 7 0 4.349995 6.052616 2.458234 8 7 0 4.951466 7.088123 3.082324 9 7 0 2.053995 7.542744 8.479280 10 7 0 -0.390170 9.412788 15.447093 11 6 0 4.556503 6.319399 1.181205 12 6 0 5.483777 7.914232 2.169972 13 6 0 4.939321 7.173527 4.534698 14 6 0 3.539413 6.927141 5.063156 15 6 0 2.419408 8.005657 4.927128 16 6 0 1.063409 7.509830 4.594755 17 6 0 0.117138 8.360877 4.154711 18 6 0 0.345913 9.792177 4.256740 19 6 0 1.633625 10.180305 4.202815 20 6 0 2.659051 9.344709 4.365066 21 6 0 3.074999 7.578028 6.296457 22 6 0 2.295477 6.918106 7.364542 23 6 0 1.007619 5.523159 8.871715 24 6 0 1.323193 6.765216 9.351003 25 6 0 0.953169 7.318332 10.667597 26 6 0 0.298577 6.535056 11.627778 27 6 0 -0.050165 7.068865 12.857985 28 6 0 0.258120 8.404356 13.144495 29 6 0 0.915192 9.196498 12.196864 30 6 0 1.258258 8.651974 10.968383 31 6 0 -0.101013 8.962904 14.419951 32 1 0 4.188754 5.671946 0.398438 33 1 0 6.011312 8.818214 2.437782 34 1 0 0.834138 6.459026 4.721717 35 1 0 -0.485286 10.428239 4.555973 36 1 0 3.702287 8.371919 6.689595 37 1 0 0.442963 4.734776 9.347400 38 1 0 0.061537 5.497318 11.420368 39 1 0 -0.556241 6.459250 13.597888 40 1 0 1.151699 10.229597 12.425596 41 1 0 1.766623 9.256025 10.226501 42 1 0 5.325777 8.148543 4.820420 43 1 0 5.584426 6.391660 4.944431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137911 0.000000 3 F 5.944212 5.281235 0.000000 4 O 2.826322 4.926433 4.195811 0.000000 5 H 3.701099 5.052446 4.280200 0.977939 0.000000 6 N 7.612910 7.010251 3.892734 4.855125 4.167822 7 N 5.593341 5.936665 3.869067 2.772900 1.977091 8 N 5.646197 6.167498 2.860297 2.971952 2.557927 9 N 2.567014 5.627492 5.367384 4.193976 5.144440 10 N 9.353193 11.722354 12.332197 11.738773 12.701537 11 C 6.848663 6.463885 4.317403 4.051883 3.210849 12 C 6.916525 6.804395 2.896237 4.281050 3.816591 13 C 4.688411 6.136575 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677402 3.695130 2.419951 2.480518 2.912062 16 C 3.537197 2.338458 3.597659 2.803008 3.116296 17 C 4.643485 1.341807 3.985633 4.127084 4.328335 18 C 5.575886 2.406904 3.566732 5.045043 5.287625 19 C 5.776668 3.572982 2.345644 4.841309 5.065682 20 C 5.095629 4.064046 1.349328 3.786314 4.021871 21 C 2.868065 4.865353 3.264624 2.399404 3.203739 22 C 1.743728 5.002503 4.686315 2.898315 3.849658 23 C 1.714051 5.961850 7.069289 4.493985 5.398921 24 C 2.543267 6.133072 6.680803 4.928444 5.885594 25 C 3.989068 7.156405 7.742635 6.384680 7.345228 26 C 4.700822 8.032922 9.076929 7.346678 8.293267 27 C 6.077120 9.118027 10.128012 8.681822 9.635295 28 C 6.764174 9.414892 10.021831 9.154165 10.116646 29 C 6.302376 8.690877 8.839897 8.413512 9.367265 30 C 4.985966 7.545272 7.619787 7.027964 7.980616 31 C 8.197727 10.676676 11.286274 10.585140 11.547850 32 H 7.361060 6.709812 5.274451 4.631674 3.697755 33 H 7.418448 7.315426 2.690064 4.966828 4.657167 34 H 2.936785 2.588793 4.475199 2.435173 2.754959 35 H 6.191028 2.679809 4.498764 6.012877 6.305609 36 H 3.745183 5.611210 3.077392 3.329011 4.065036 37 H 2.444231 6.548629 8.099473 5.260923 6.108121 38 H 4.422153 8.042700 9.405271 7.197644 8.111538 39 H 6.774828 9.880337 11.141394 9.474317 10.414928 40 H 7.130194 9.171710 8.991148 9.035420 9.972405 41 H 4.923311 7.129000 6.699063 6.583090 7.508986 42 H 5.270787 6.515494 2.260392 3.356444 3.554324 43 H 4.715590 6.956914 3.798029 2.586420 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182318 6.614007 6.142406 0.000000 10 N 15.680288 14.229209 13.668382 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811595 15.412794 12 C 1.322227 2.198675 1.340968 7.190881 14.595577 13 C 3.609402 2.432169 1.454933 4.901138 12.349014 14 C 4.488287 2.864866 2.437931 3.775623 11.377443 15 C 4.916090 3.692827 3.264428 3.600777 10.979226 16 C 5.556121 4.182086 4.193122 4.008975 11.113388 17 C 6.124066 5.111084 5.112792 4.808601 11.352611 18 C 6.364504 5.766421 5.468298 5.080091 11.220952 19 C 5.579158 5.240234 4.671741 5.041983 11.450704 20 C 4.687760 4.163313 3.463058 4.532099 11.494073 21 C 5.775462 4.322551 3.753902 2.410064 9.955295 22 C 7.085283 5.389061 5.041883 1.300433 8.874895 23 C 9.194640 7.251520 7.177750 2.308167 7.766506 24 C 9.301733 7.561719 7.250170 1.377869 6.863495 25 C 10.628519 8.974079 8.577630 2.459860 5.388403 26 C 11.808498 10.036297 9.745770 3.742989 4.831447 27 C 13.042474 11.337945 10.980903 4.881097 3.508996 28 C 13.212978 11.682050 11.180665 5.072650 2.595991 29 C 12.180381 10.794572 10.188797 4.225187 3.509237 30 C 10.852597 9.420092 8.847335 2.838877 4.832701 31 C 14.574156 13.090604 12.553252 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564875 16.168564 33 H 2.153070 3.226286 2.128831 7.333953 14.511191 34 H 5.897399 4.201163 4.476132 4.096556 11.191842 35 H 7.403131 6.850294 6.548762 5.492391 10.938770 36 H 6.016090 4.868583 4.027528 2.570480 9.722417 37 H 10.054415 8.028836 8.069450 3.351677 7.732022 38 H 11.851178 9.950833 9.796175 4.099227 5.634666 39 H 13.955154 12.179014 11.887279 5.847003 3.488628 40 H 12.498951 11.270518 10.564271 4.858676 3.489124 41 H 10.073085 8.790996 8.116790 2.463878 5.650745 42 H 3.931986 3.305296 2.070163 4.945584 12.132458 43 H 4.146401 2.796417 2.086418 5.126801 12.455076 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058740 3.622901 1.516482 0.000000 15 C 4.630614 4.123182 2.682611 1.560805 0.000000 16 C 5.027043 5.057941 3.890938 2.586411 1.481570 17 C 5.719907 5.739294 4.980726 3.820057 2.454232 18 C 6.264836 5.854821 5.294713 4.365453 2.817881 19 C 5.707884 4.908280 4.480903 3.867207 2.423052 20 C 4.784328 3.852762 3.153163 2.665896 1.471870 21 C 5.472185 4.789898 2.596750 1.469817 1.577253 22 C 6.610927 6.175847 3.881130 2.616073 2.671912 23 C 8.507205 8.406342 6.082082 4.783959 4.869878 24 C 8.797650 8.378419 6.036546 4.829439 4.723457 25 C 10.196741 9.648375 7.315930 6.184775 5.964499 26 C 11.283055 10.873754 8.500349 7.331508 7.180480 27 C 12.574987 12.065355 9.704794 8.582803 8.359118 28 C 12.881905 12.165027 9.877105 8.846304 8.506189 29 C 11.953309 11.093004 8.887903 7.932610 7.518632 30 C 10.588116 9.788325 7.558329 6.561282 6.185690 31 C 14.280931 13.503762 11.239443 10.244347 9.868259 32 H 1.080351 3.137398 4.463938 4.874090 5.393128 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139137 5.499833 4.171092 2.766627 2.224262 35 H 7.327432 6.902387 6.326133 5.358462 3.800514 36 H 5.940108 4.879567 2.758619 2.181562 2.210478 37 H 9.280032 9.329213 7.023307 5.722692 5.843269 38 H 11.212538 10.991451 8.603192 7.386079 7.349387 39 H 13.428840 13.007538 10.623220 9.478130 9.296662 40 H 12.382192 11.371264 9.271026 8.415041 7.923384 41 H 9.910832 8.973589 6.841011 5.935201 5.483876 42 H 4.145050 2.665472 1.087033 2.177576 2.911835 43 H 3.901759 3.166382 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063350 3.637684 2.650367 22 C 3.088665 4.138812 4.660420 4.590917 3.875235 23 C 4.716181 5.576354 6.321421 6.624162 6.135255 24 C 4.821186 5.567957 6.005754 6.185713 5.770430 25 C 6.076860 6.648573 6.898387 7.102627 6.836529 26 C 7.141328 7.695016 8.058739 8.378560 8.137135 27 C 8.349579 8.800242 9.030765 9.350304 9.200489 28 C 8.634045 8.990994 8.995885 9.219526 9.150252 29 C 7.788381 8.124738 7.982761 8.086337 8.024965 30 C 6.478086 6.914696 6.868667 6.946194 6.785713 31 C 10.000089 10.285192 10.206777 10.434602 10.433813 32 H 5.545690 6.157759 6.828633 6.428629 5.618124 33 H 5.553931 6.156158 6.029424 4.912716 3.902470 34 H 1.082992 2.110123 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331267 36 H 3.477820 4.390791 4.381913 3.705901 2.727287 37 H 5.538367 6.341828 7.176457 7.585395 7.140460 38 H 7.186303 7.809791 8.357287 8.746137 8.445518 39 H 9.207789 9.656252 9.958881 10.339689 10.193575 40 H 8.290175 8.542246 8.220148 8.237039 8.247865 41 H 5.938036 6.355212 6.159863 6.095636 5.929647 42 H 4.315861 5.255299 5.274306 4.259281 2.957970 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020357 2.507293 1.401413 27 C 7.285572 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207657 4.267522 2.792413 29 C 6.488376 5.517934 4.955661 3.765173 2.422315 30 C 5.126481 4.131560 3.774694 2.485959 1.400768 31 C 8.831540 7.726782 6.621467 5.705474 4.230376 32 H 6.297636 7.325573 9.051971 9.463355 10.891979 33 H 5.004934 6.456842 8.791463 8.601504 9.775700 34 H 2.958619 3.054634 4.257749 4.665106 6.008832 35 H 4.881457 5.285995 6.701806 6.299258 7.006613 36 H 1.085500 2.132660 4.487573 3.914674 4.948959 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297998 4.843433 2.718707 2.735254 2.162814 39 H 8.230946 6.870039 5.065435 4.654237 3.406310 40 H 6.949551 6.155361 5.899270 4.635135 3.406676 41 H 4.469091 3.733143 4.042996 2.677173 2.147307 42 H 2.751394 4.143579 6.477046 6.201649 7.348362 43 H 3.087501 4.117192 6.093031 6.141297 7.420370 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915390 13.234808 13.615356 12.741332 11.366271 33 H 11.059122 12.181229 12.161587 11.016043 9.766796 34 H 6.927213 8.206872 8.663677 7.961039 6.633983 35 H 8.110594 8.966501 8.855025 7.865223 6.878523 36 H 6.272556 7.336748 7.316357 6.227186 4.935558 37 H 2.908948 4.244450 5.283741 5.315017 4.317028 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084226 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614882 9.729794 9.748683 8.658140 7.388883 43 H 8.522200 9.738150 9.983063 9.070096 7.753241 31 32 33 34 35 31 C 0.000000 32 H 15.027819 0.000000 33 H 13.451908 4.168890 0.000000 34 H 10.059804 5.528443 6.130681 0.000000 35 H 9.979626 7.858376 7.020306 4.186048 0.000000 36 H 8.635552 6.863320 4.858877 3.969632 5.129967 37 H 6.625990 9.746443 9.768510 4.952070 7.498996 38 H 4.586306 11.770614 11.274530 6.811294 8.469529 39 H 2.674192 14.048498 13.162273 8.984406 9.874924 40 H 2.674183 13.215461 11.196618 8.582995 8.040532 41 H 4.599892 10.737931 8.881059 6.244627 6.212895 42 H 11.057316 5.194254 2.568147 4.799898 6.247831 43 H 11.345527 4.809568 3.514780 4.755983 7.299745 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625602 2.241462 0.000000 39 H 8.337738 4.694557 2.459381 0.000000 40 H 6.546615 6.338032 4.959174 4.301958 0.000000 41 H 4.127728 4.792346 4.296570 4.958215 2.482336 42 H 2.485846 7.482594 8.848759 10.700270 8.921458 43 H 3.241831 6.968934 8.558032 10.611064 9.505086 41 42 43 41 H 0.000000 42 H 6.566567 0.000000 43 H 7.119022 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277563 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3778380791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000040 0.000016 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3313 3233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2483 1721. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000000239 -0.000001037 2 9 0.000000361 0.000001506 0.000000074 3 9 0.000000568 0.000001343 0.000000932 4 8 -0.000000021 0.000000915 -0.000000528 5 1 0.000000117 0.000001275 -0.000001181 6 7 0.000000136 0.000002497 0.000000296 7 7 0.000000303 0.000001987 -0.000000498 8 7 0.000000335 0.000001650 -0.000000015 9 7 -0.000000194 -0.000000792 -0.000000043 10 7 -0.000000540 -0.000003766 0.000000558 11 6 0.000000255 0.000002564 -0.000000657 12 6 0.000000330 0.000001895 0.000000353 13 6 0.000000230 0.000000910 -0.000000148 14 6 0.000000059 0.000000663 -0.000000272 15 6 0.000000147 0.000000888 0.000000095 16 6 0.000000061 0.000000998 -0.000000223 17 6 0.000000169 0.000001733 0.000000070 18 6 0.000000340 0.000000788 0.000000995 19 6 0.000000165 0.000001363 0.000001185 20 6 -0.000000315 0.000001134 0.000000808 21 6 0.000000107 0.000000193 0.000000112 22 6 -0.000000097 -0.000000143 -0.000000034 23 6 -0.000000167 -0.000000823 -0.000000885 24 6 -0.000000125 -0.000000988 -0.000000551 25 6 -0.000000216 -0.000001663 -0.000000202 26 6 -0.000000287 -0.000002031 -0.000000542 27 6 -0.000000364 -0.000002673 -0.000000447 28 6 -0.000000399 -0.000002744 0.000000245 29 6 -0.000000262 -0.000002322 0.000000527 30 6 -0.000000196 -0.000001748 0.000000418 31 6 -0.000000345 -0.000003146 0.000000620 32 1 0.000000312 0.000002847 -0.000000744 33 1 0.000000340 0.000001890 0.000000772 34 1 0.000000126 0.000000934 -0.000000538 35 1 0.000000301 0.000001125 0.000001053 36 1 0.000000126 0.000000100 0.000000497 37 1 -0.000000265 -0.000001036 -0.000001367 38 1 -0.000000339 -0.000001971 -0.000001066 39 1 -0.000000464 -0.000002907 -0.000000663 40 1 -0.000000260 -0.000002379 0.000001116 41 1 -0.000000163 -0.000001466 0.000000752 42 1 0.000000161 0.000000847 0.000000449 43 1 0.000000060 0.000000791 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003766 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000103 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 31 57 58 59 60 62 DE= -8.69D-11 DEPred=-6.66D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.07D-04 DXMaxT set to 1.30D-01 ITU= 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00186 0.00250 0.00375 0.00822 Eigenvalues --- 0.01138 0.01501 0.01565 0.01646 0.01767 Eigenvalues --- 0.01815 0.01919 0.01979 0.02015 0.02087 Eigenvalues --- 0.02105 0.02148 0.02162 0.02176 0.02193 Eigenvalues --- 0.02205 0.02224 0.02244 0.02265 0.02380 Eigenvalues --- 0.02464 0.02529 0.02575 0.02635 0.02742 Eigenvalues --- 0.02847 0.03272 0.04292 0.05148 0.05628 Eigenvalues --- 0.05837 0.05909 0.06689 0.06768 0.07363 Eigenvalues --- 0.08233 0.08565 0.09114 0.10081 0.12539 Eigenvalues --- 0.13235 0.14281 0.15425 0.15889 0.16001 Eigenvalues --- 0.16003 0.16013 0.16029 0.16073 0.16176 Eigenvalues --- 0.16411 0.16808 0.18022 0.19625 0.20925 Eigenvalues --- 0.21973 0.22205 0.22700 0.22956 0.23768 Eigenvalues --- 0.23912 0.24182 0.24488 0.24691 0.25012 Eigenvalues --- 0.25465 0.26172 0.27459 0.28246 0.28917 Eigenvalues --- 0.29837 0.29955 0.30640 0.32122 0.32481 Eigenvalues --- 0.33335 0.33963 0.34315 0.34882 0.34981 Eigenvalues --- 0.35087 0.35267 0.35310 0.35334 0.35428 Eigenvalues --- 0.35481 0.35554 0.35668 0.35693 0.35964 Eigenvalues --- 0.36160 0.36416 0.38589 0.39867 0.42040 Eigenvalues --- 0.42509 0.43533 0.45784 0.45893 0.46434 Eigenvalues --- 0.46747 0.47057 0.47952 0.49153 0.50055 Eigenvalues --- 0.50722 0.51884 0.52182 0.52901 0.53963 Eigenvalues --- 0.55170 0.56139 0.57342 0.59018 0.60866 Eigenvalues --- 0.64579 0.68396 1.29890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 RFO step: Lambda=-2.20828251D-11. DIIS inversion failure, remove point 6. DIIS 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: 0.28915 0.71085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 -0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 -0.00000 0.00000 2.74943 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 -0.00000 0.00000 0.00000 2.05420 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.94949 -0.00000 0.00000 -0.00000 0.00000 2.94949 R22 2.77755 0.00000 -0.00000 0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 0.00000 -0.00000 2.79976 R24 2.78143 0.00000 -0.00000 0.00000 -0.00000 2.78143 R25 2.98058 0.00000 0.00001 -0.00001 0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 0.00000 2.54472 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 0.00000 -0.00000 0.00000 2.54360 R30 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R31 2.51841 -0.00000 0.00000 -0.00000 0.00000 2.51841 R32 2.79268 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0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.917587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645139 5.301634 7.296128 2 9 0 -1.111900 7.922382 3.842330 3 9 0 3.888843 9.620145 3.882930 4 8 0 3.114681 5.624681 4.903601 5 1 0 3.256972 5.387650 3.965553 6 7 0 5.257025 7.456375 0.950438 7 7 0 4.349966 6.052628 2.458218 8 7 0 4.951458 7.088121 3.082312 9 7 0 2.054009 7.542735 8.479282 10 7 0 -0.390222 9.412812 15.447063 11 6 0 4.556462 6.319423 1.181189 12 6 0 5.483768 7.914233 2.169963 13 6 0 4.939328 7.173512 4.534687 14 6 0 3.539423 6.927131 5.063156 15 6 0 2.419422 8.005653 4.927141 16 6 0 1.063419 7.509832 4.594775 17 6 0 0.117150 8.360885 4.154738 18 6 0 0.345931 9.792182 4.256770 19 6 0 1.633644 10.180308 4.202839 20 6 0 2.659067 9.344706 4.365084 21 6 0 3.075021 7.578013 6.296463 22 6 0 2.295500 6.918091 7.364549 23 6 0 1.007645 5.523144 8.871725 24 6 0 1.323208 6.765206 9.351006 25 6 0 0.953172 7.318329 10.667594 26 6 0 0.298590 6.535052 11.627781 27 6 0 -0.050165 7.068868 12.857981 28 6 0 0.258096 8.404367 13.144479 29 6 0 0.915159 9.196510 12.196842 30 6 0 1.258239 8.651978 10.968368 31 6 0 -0.101052 8.962922 14.419927 32 1 0 4.188695 5.671982 0.398420 33 1 0 6.011318 8.818205 2.437776 34 1 0 0.834144 6.459030 4.721738 35 1 0 -0.485264 10.428248 4.556007 36 1 0 3.702315 8.371900 6.689600 37 1 0 0.442992 4.734761 9.347411 38 1 0 0.061568 5.497308 11.420381 39 1 0 -0.556234 6.459252 13.597888 40 1 0 1.151648 10.229616 12.425564 41 1 0 1.766596 9.256031 10.226481 42 1 0 5.325793 8.148523 4.820414 43 1 0 5.584432 6.391637 4.944407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137928 0.000000 3 F 5.944213 5.281238 0.000000 4 O 2.826322 4.926430 4.195811 0.000000 5 H 3.701100 5.052435 4.280199 0.977940 0.000000 6 N 7.612911 7.010236 3.892727 4.855125 4.167823 7 N 5.593340 5.936643 3.869058 2.772898 1.977091 8 N 5.646196 6.167489 2.860294 2.971952 2.557929 9 N 2.567014 5.627471 5.367374 4.193978 5.144440 10 N 9.353193 11.722287 12.332176 11.738776 12.701537 11 C 6.848662 6.463859 4.317393 4.051883 3.210850 12 C 6.916525 6.804390 2.896235 4.281051 3.816593 13 C 4.688408 6.136573 2.741225 2.421634 2.518638 14 C 3.349137 4.910779 2.960971 1.379217 1.911678 15 C 3.677409 3.695130 2.419950 2.480518 2.912058 16 C 3.537209 2.338458 3.597661 2.803006 3.116288 17 C 4.643501 1.341807 3.985635 4.127081 4.328325 18 C 5.575901 2.406903 3.566732 5.045041 5.287615 19 C 5.776680 3.572983 2.345644 4.841309 5.065676 20 C 5.095636 4.064046 1.349328 3.786313 4.021866 21 C 2.868065 4.865354 3.264621 2.399405 3.203739 22 C 1.743728 5.002500 4.686311 2.898316 3.849657 23 C 1.714051 5.961848 7.069285 4.493987 5.398922 24 C 2.543267 6.133052 6.680795 4.928446 5.885594 25 C 3.989068 7.156370 7.742621 6.384683 7.345228 26 C 4.700822 8.032896 9.076917 7.346682 8.293268 27 C 6.077120 9.117990 10.127998 8.681825 9.635297 28 C 6.764174 9.414837 10.021812 9.154168 10.116646 29 C 6.302375 8.690813 8.839875 8.413514 9.367264 30 C 4.985965 7.545216 7.619767 7.027966 7.980614 31 C 8.197727 10.676614 11.286253 10.585143 11.547850 32 H 7.361061 6.709778 5.274439 4.631674 3.697754 33 H 7.418449 7.315429 2.690070 4.966830 4.657170 34 H 2.936794 2.588793 4.475202 2.435172 2.754953 35 H 6.191046 2.679807 4.498764 6.012876 6.305600 36 H 3.745182 5.611210 3.077386 3.329012 4.065036 37 H 2.444231 6.548629 8.099470 5.260925 6.108122 38 H 4.422154 8.042691 9.405264 7.197648 8.111541 39 H 6.774829 9.880305 11.141381 9.474321 10.414930 40 H 7.130193 9.171634 8.991122 9.035422 9.972403 41 H 4.923309 7.128937 6.699041 6.583091 7.508983 42 H 5.270783 6.515495 2.260392 3.356444 3.554325 43 H 4.715584 6.956911 3.798028 2.586418 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182313 6.614003 6.142407 0.000000 10 N 15.680279 14.229206 13.668387 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811589 15.412784 12 C 1.322227 2.198675 1.340968 7.190881 14.595578 13 C 3.609401 2.432170 1.454933 4.901145 12.349029 14 C 4.488285 2.864862 2.437930 3.775624 11.377445 15 C 4.916082 3.692815 3.264424 3.600767 10.979205 16 C 5.556111 4.182069 4.193117 4.008958 11.113351 17 C 6.124050 5.111062 5.112784 4.808583 11.352558 18 C 6.364484 5.766398 5.468288 5.080074 11.220896 19 C 5.579140 5.240214 4.671733 5.041970 11.450662 20 C 4.687747 4.163297 3.463052 4.532088 11.494045 21 C 5.775458 4.322546 3.753901 2.410064 9.955294 22 C 7.085280 5.389058 5.041882 1.300433 8.874895 23 C 9.194639 7.251519 7.177751 2.308167 7.766506 24 C 9.301729 7.561716 7.250172 1.377869 6.863495 25 C 10.628514 8.974077 8.577633 2.459860 5.388403 26 C 11.808495 10.036297 9.745773 3.742989 4.831447 27 C 13.042469 11.337944 10.980907 4.881097 3.508996 28 C 13.212971 11.682047 11.180668 5.072650 2.595992 29 C 12.180372 10.794567 10.188801 4.225187 3.509237 30 C 10.852588 9.420087 8.847338 2.838877 4.832701 31 C 14.574148 13.090601 12.553256 6.477074 1.158028 32 H 2.151770 2.100874 3.128983 8.564866 16.168548 33 H 2.153070 3.226287 2.128831 7.333956 14.511196 34 H 5.897395 4.201153 4.476130 4.096538 11.191805 35 H 7.403109 6.850270 6.548753 5.492374 10.938704 36 H 6.016085 4.868579 4.027527 2.570484 9.722423 37 H 10.054414 8.028835 8.069451 3.351678 7.732022 38 H 11.851178 9.950834 9.796178 4.099226 5.634666 39 H 13.955150 12.179014 11.887283 5.847002 3.488628 40 H 12.498939 11.270512 10.564274 4.858675 3.489124 41 H 10.073074 8.790989 8.116793 2.463878 5.650745 42 H 3.931985 3.305296 2.070163 4.945591 12.132474 43 H 4.146402 2.796421 2.086419 5.126817 12.455110 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058737 3.622902 1.516482 0.000000 15 C 4.630601 4.123179 2.682612 1.560805 0.000000 16 C 5.027026 5.057938 3.890937 2.586410 1.481570 17 C 5.719882 5.739288 4.980724 3.820056 2.454231 18 C 6.264808 5.854812 5.294711 4.365452 2.817880 19 C 5.707860 4.908272 4.480903 3.867208 2.423053 20 C 4.784310 3.852758 3.153163 2.665896 1.471870 21 C 5.472179 4.789896 2.596751 1.469817 1.577254 22 C 6.610923 6.175847 3.881133 2.616073 2.671911 23 C 8.507203 8.406343 6.082084 4.783960 4.869877 24 C 8.797646 8.378419 6.036553 4.829440 4.723450 25 C 10.196734 9.648375 7.315939 6.184776 5.964487 26 C 11.283051 10.873754 8.500357 7.331509 7.180471 27 C 12.574982 12.065355 9.704804 8.582805 8.359106 28 C 12.881896 12.165027 9.877118 8.846305 8.506171 29 C 11.953298 11.093004 8.887918 7.932611 7.518610 30 C 10.588105 9.788325 7.558342 6.561282 6.185669 31 C 14.280921 13.503762 11.239457 10.244348 9.868239 32 H 1.080351 3.137398 4.463938 4.874086 5.393112 33 H 3.152702 1.080370 2.872492 4.071738 4.445098 34 H 5.139127 5.499834 4.171092 2.766626 2.224261 35 H 7.327403 6.902378 6.326133 5.358463 3.800514 36 H 5.940103 4.879565 2.758620 2.181562 2.210478 37 H 9.280031 9.329214 7.023309 5.722693 5.843270 38 H 11.212537 10.991452 8.603196 7.386080 7.349383 39 H 13.428836 13.007539 10.623229 9.478131 9.296652 40 H 12.382178 11.371263 9.271042 8.415041 7.923358 41 H 9.910819 8.973588 6.841026 5.935201 5.483852 42 H 4.145049 2.665471 1.087033 2.177577 2.911837 43 H 3.901762 3.166382 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453053 0.000000 19 C 2.758661 2.369044 1.346014 0.000000 20 C 2.442460 2.733769 2.358509 1.332684 0.000000 21 C 2.635704 3.734819 4.063352 3.637687 2.650367 22 C 3.088662 4.138810 4.660420 4.590917 3.875233 23 C 4.716179 5.576353 6.321421 6.624164 6.135254 24 C 4.821172 5.567941 6.005739 6.185703 5.770421 25 C 6.076838 6.648545 6.898359 7.102607 6.836514 26 C 7.141312 7.694995 8.058719 8.378545 8.137124 27 C 8.349557 8.800213 9.030735 9.350281 9.200472 28 C 8.634013 8.990950 8.995839 9.219491 9.150228 29 C 7.788343 8.124685 7.982706 8.086294 8.024937 30 C 6.478051 6.914649 6.868619 6.946157 6.785688 31 C 10.000054 10.285143 10.206725 10.434562 10.433786 32 H 5.545668 6.157727 6.828598 6.428600 5.618103 33 H 5.553935 6.156161 6.029426 4.912718 3.902474 34 H 1.082992 2.110124 3.400655 3.841402 3.432881 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390792 4.381915 3.705903 2.727287 37 H 5.538366 6.341829 7.176459 7.585398 7.140460 38 H 7.186297 7.809784 8.357281 8.746132 8.445513 39 H 9.207771 9.656228 9.958857 10.339670 10.193561 40 H 8.290130 8.542183 8.220081 8.236987 8.247831 41 H 5.937995 6.355157 6.159805 6.095591 5.929616 42 H 4.315863 5.255301 5.274309 4.259285 2.957973 43 H 4.670349 5.864528 6.283187 5.523828 4.196902 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539842 1.475220 0.000000 26 C 6.100761 4.723294 3.020357 2.507293 1.401413 27 C 7.285571 5.975171 4.404369 3.778523 2.422130 28 C 7.450722 6.306157 5.207657 4.267522 2.792412 29 C 6.488375 5.517933 4.955661 3.765172 2.422315 30 C 5.126480 4.131559 3.774693 2.485958 1.400768 31 C 8.831539 7.726781 6.621467 5.705474 4.230376 32 H 6.297629 7.325567 9.051968 9.463348 10.891970 33 H 5.004936 6.456844 8.791466 8.601508 9.775703 34 H 2.958617 3.054628 4.257743 4.665089 6.008807 35 H 4.881460 5.285996 6.701809 6.299243 7.006582 36 H 1.085500 2.132661 4.487574 3.914677 4.948963 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297997 4.843433 2.718708 2.735254 2.162814 39 H 8.230945 6.870039 5.065435 4.654237 3.406310 40 H 6.949550 6.155360 5.899269 4.635134 3.406676 41 H 4.469090 3.733142 4.042995 2.677173 2.147307 42 H 2.751395 4.143581 6.477047 6.201655 7.348371 43 H 3.087504 4.117198 6.093035 6.141310 7.420390 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915383 13.234799 13.615342 12.741314 11.366255 33 H 11.059125 12.181233 12.161592 11.016048 9.766800 34 H 6.927195 8.206849 8.663644 7.961001 6.633948 35 H 8.110573 8.966467 8.854972 7.865158 6.878467 36 H 6.272558 7.336752 7.316362 6.227193 4.935565 37 H 2.908949 4.244451 5.283741 5.315017 4.317027 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614889 9.729804 9.748696 8.658156 7.388898 43 H 8.522216 9.738171 9.983091 9.070128 7.753269 31 32 33 34 35 31 C 0.000000 32 H 15.027804 0.000000 33 H 13.451913 4.168891 0.000000 34 H 10.059768 5.528430 6.130687 0.000000 35 H 9.979565 7.858338 7.020307 4.186048 0.000000 36 H 8.635558 6.863313 4.858878 3.969629 5.129971 37 H 6.625991 9.746441 9.768512 4.952066 7.499001 38 H 4.586307 11.770612 11.274532 6.811285 8.469524 39 H 2.674192 14.048491 13.162276 8.984386 9.874897 40 H 2.674183 13.215440 11.196623 8.582952 8.040452 41 H 4.599892 10.737912 8.881063 6.244588 6.212829 42 H 11.057330 5.194254 2.568147 4.799899 6.247835 43 H 11.345559 4.809572 3.514778 4.755981 7.299745 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625602 2.241465 0.000000 39 H 8.337740 4.694559 2.459381 0.000000 40 H 6.546624 6.338032 4.959174 4.301958 0.000000 41 H 4.127738 4.792345 4.296570 4.958215 2.482336 42 H 2.485847 7.482595 8.848761 10.700278 8.921476 43 H 3.241836 6.968937 8.558042 10.611083 9.505122 41 42 43 41 H 0.000000 42 H 6.566584 0.000000 43 H 7.119054 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277576 0.0637770 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3790386297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000022 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3257 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2218 164. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 -0.000000216 -0.000001099 2 9 0.000000244 0.000001527 -0.000000018 3 9 0.000000227 0.000001266 0.000000978 4 8 0.000000024 0.000000945 -0.000000596 5 1 0.000000154 0.000001296 -0.000001000 6 7 0.000000463 0.000002549 0.000000169 7 7 0.000000162 0.000001844 -0.000000673 8 7 0.000000294 0.000001652 0.000000025 9 7 -0.000000101 -0.000000707 -0.000000031 10 7 -0.000000427 -0.000003746 0.000000690 11 6 0.000000367 0.000002518 -0.000000322 12 6 0.000000195 0.000002040 0.000000069 13 6 0.000000097 0.000000997 0.000000031 14 6 -0.000000131 0.000000533 -0.000000138 15 6 0.000000329 0.000001058 0.000000313 16 6 0.000000220 0.000000962 -0.000000077 17 6 0.000000018 0.000001177 0.000000104 18 6 0.000000301 0.000001403 0.000000802 19 6 0.000000271 0.000001119 0.000001126 20 6 0.000000130 0.000001169 0.000000832 21 6 0.000000082 0.000000255 -0.000000082 22 6 -0.000000023 -0.000000116 -0.000000291 23 6 -0.000000168 -0.000000790 -0.000000947 24 6 -0.000000205 -0.000001131 -0.000000391 25 6 -0.000000269 -0.000001706 -0.000000191 26 6 -0.000000303 -0.000002013 -0.000000569 27 6 -0.000000358 -0.000002659 -0.000000414 28 6 -0.000000362 -0.000002694 0.000000296 29 6 -0.000000220 -0.000002339 0.000000568 30 6 -0.000000236 -0.000001648 0.000000450 31 6 -0.000000441 -0.000003235 0.000000430 32 1 0.000000378 0.000002840 -0.000000712 33 1 0.000000300 0.000001848 0.000000779 34 1 0.000000117 0.000001038 -0.000000602 35 1 0.000000196 0.000001134 0.000001157 36 1 0.000000022 -0.000000015 0.000000473 37 1 -0.000000224 -0.000000988 -0.000001357 38 1 -0.000000364 -0.000001955 -0.000001086 39 1 -0.000000462 -0.000002896 -0.000000669 40 1 -0.000000225 -0.000002417 0.000001132 41 1 -0.000000152 -0.000001495 0.000000754 42 1 0.000000144 0.000000813 0.000000430 43 1 0.000000074 0.000000783 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003746 RMS 0.000001089 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 0.000000064 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 31 57 58 59 60 63 DE= 2.09D-11 DEPred=-3.92D-11 R=-5.34D-01 Trust test=-5.34D-01 RLast= 6.13D-05 DXMaxT set to 6.48D-02 ITU= -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00014 0.00180 0.00273 0.00348 0.00804 Eigenvalues --- 0.01213 0.01510 0.01572 0.01618 0.01755 Eigenvalues --- 0.01813 0.01922 0.01973 0.02018 0.02085 Eigenvalues --- 0.02102 0.02147 0.02167 0.02181 0.02192 Eigenvalues --- 0.02206 0.02225 0.02258 0.02270 0.02385 Eigenvalues --- 0.02474 0.02530 0.02568 0.02621 0.02715 Eigenvalues --- 0.02845 0.03320 0.04307 0.05143 0.05689 Eigenvalues --- 0.05826 0.05972 0.06686 0.06739 0.07375 Eigenvalues --- 0.08070 0.08463 0.09154 0.10272 0.12510 Eigenvalues --- 0.13227 0.14328 0.15553 0.15903 0.15986 Eigenvalues --- 0.16002 0.16008 0.16035 0.16056 0.16177 Eigenvalues --- 0.16420 0.16818 0.18037 0.19649 0.20917 Eigenvalues --- 0.22008 0.22226 0.22842 0.22891 0.23868 Eigenvalues --- 0.24012 0.24196 0.24482 0.24683 0.24998 Eigenvalues --- 0.25497 0.26164 0.27547 0.28292 0.28928 Eigenvalues --- 0.29581 0.29790 0.30771 0.32146 0.32482 Eigenvalues --- 0.33235 0.34010 0.34303 0.34858 0.34984 Eigenvalues --- 0.35074 0.35259 0.35284 0.35332 0.35430 Eigenvalues --- 0.35477 0.35548 0.35662 0.35691 0.35962 Eigenvalues --- 0.36165 0.36317 0.38767 0.39870 0.42042 Eigenvalues --- 0.42505 0.43793 0.45803 0.45848 0.46474 Eigenvalues --- 0.46664 0.47247 0.47989 0.49127 0.49950 Eigenvalues --- 0.50930 0.51835 0.52202 0.52879 0.54101 Eigenvalues --- 0.55048 0.56698 0.57691 0.59008 0.61293 Eigenvalues --- 0.64599 0.67784 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 RFO step: Lambda=-5.27638680D-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: 0.44987 0.55013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 0.00000 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-0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.502335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645180 5.301615 7.296142 2 9 0 -1.111897 7.922391 3.842374 3 9 0 3.888850 9.620143 3.882936 4 8 0 3.114688 5.624675 4.903598 5 1 0 3.256969 5.387649 3.965547 6 7 0 5.256993 7.456388 0.950423 7 7 0 4.349949 6.052633 2.458205 8 7 0 4.951451 7.088121 3.082298 9 7 0 2.054023 7.542728 8.479283 10 7 0 -0.390277 9.412834 15.447032 11 6 0 4.556431 6.319435 1.181174 12 6 0 5.483752 7.914237 2.169947 13 6 0 4.939335 7.173504 4.534673 14 6 0 3.539434 6.927124 5.063155 15 6 0 2.419434 8.005649 4.927152 16 6 0 1.063428 7.509832 4.594796 17 6 0 0.117157 8.360889 4.154771 18 6 0 0.345942 9.792186 4.256807 19 6 0 1.633655 10.180310 4.202868 20 6 0 2.659077 9.344704 4.365099 21 6 0 3.075044 7.578002 6.296468 22 6 0 2.295525 6.918080 7.364556 23 6 0 1.007679 5.523129 8.871736 24 6 0 1.323227 6.765198 9.351010 25 6 0 0.953177 7.318327 10.667591 26 6 0 0.298582 6.535055 11.627773 27 6 0 -0.050187 7.068877 12.857967 28 6 0 0.258071 8.404377 13.144462 29 6 0 0.915147 9.196516 12.196829 30 6 0 1.258241 8.651977 10.968362 31 6 0 -0.101093 8.962940 14.419903 32 1 0 4.188654 5.671999 0.398406 33 1 0 6.011307 8.818207 2.437760 34 1 0 0.834152 6.459030 4.721759 35 1 0 -0.485250 10.428250 4.556053 36 1 0 3.702342 8.371886 6.689604 37 1 0 0.443032 4.734743 9.347425 38 1 0 0.061560 5.497310 11.420375 39 1 0 -0.556267 6.459266 13.597870 40 1 0 1.151634 10.229622 12.425549 41 1 0 1.766607 9.256025 10.226478 42 1 0 5.325805 8.148513 4.820401 43 1 0 5.584440 6.391626 4.944384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137943 0.000000 3 F 5.944217 5.281238 0.000000 4 O 2.826321 4.926431 4.195812 0.000000 5 H 3.701099 5.052434 4.280199 0.977940 0.000000 6 N 7.612910 7.010229 3.892723 4.855125 4.167823 7 N 5.593339 5.936639 3.869057 2.772899 1.977091 8 N 5.646195 6.167488 2.860294 2.971953 2.557929 9 N 2.567014 5.627444 5.367368 4.193979 5.144440 10 N 9.353193 11.722212 12.332162 11.738779 12.701537 11 C 6.848662 6.463853 4.317390 4.051883 3.210850 12 C 6.916524 6.804386 2.896232 4.281052 3.816594 13 C 4.688405 6.136572 2.741226 2.421634 2.518638 14 C 3.349136 4.910779 2.960972 1.379217 1.911678 15 C 3.677416 3.695129 2.419950 2.480518 2.912057 16 C 3.537221 2.338458 3.597661 2.803006 3.116286 17 C 4.643514 1.341807 3.985634 4.127081 4.328324 18 C 5.575913 2.406903 3.566732 5.045041 5.287614 19 C 5.776690 3.572983 2.345644 4.841311 5.065676 20 C 5.095642 4.064045 1.349329 3.786314 4.021866 21 C 2.868065 4.865353 3.264621 2.399404 3.203738 22 C 1.743728 5.002493 4.686310 2.898316 3.849657 23 C 1.714051 5.961840 7.069284 4.493986 5.398921 24 C 2.543267 6.133025 6.680790 4.928447 5.885594 25 C 3.989068 7.156327 7.742614 6.384684 7.345228 26 C 4.700822 8.032845 9.076910 7.346685 8.293269 27 C 6.077120 9.117929 10.127988 8.681828 9.635297 28 C 6.764174 9.414773 10.021801 9.154170 10.116646 29 C 6.302375 8.690755 8.839863 8.413515 9.367263 30 C 4.985965 7.545168 7.619757 7.027967 7.980613 31 C 8.197727 10.676543 11.286240 10.585145 11.547850 32 H 7.361060 6.709770 5.274436 4.631673 3.697754 33 H 7.418448 7.315427 2.690067 4.966830 4.657171 34 H 2.936806 2.588793 4.475202 2.435171 2.754951 35 H 6.191059 2.679805 4.498764 6.012876 6.305598 36 H 3.745180 5.611209 3.077387 3.329012 4.065036 37 H 2.444231 6.548625 8.099471 5.260924 6.108121 38 H 4.422154 8.042644 9.405258 7.197652 8.111543 39 H 6.774829 9.880241 11.141371 9.474324 10.414931 40 H 7.130193 9.171575 8.991109 9.035422 9.972401 41 H 4.923310 7.128896 6.699031 6.583090 7.508980 42 H 5.270780 6.515496 2.260393 3.356444 3.554325 43 H 4.715577 6.956911 3.798029 2.586417 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182311 6.614004 6.142410 0.000000 10 N 15.680275 14.229207 13.668394 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811586 15.412778 12 C 1.322227 2.198675 1.340968 7.190882 14.595582 13 C 3.609402 2.432170 1.454933 4.901153 12.349046 14 C 4.488284 2.864862 2.437930 3.775625 11.377447 15 C 4.916076 3.692812 3.264422 3.600758 10.979186 16 C 5.556105 4.182066 4.193115 4.008940 11.113312 17 C 6.124042 5.111058 5.112782 4.808559 11.352499 18 C 6.364476 5.766394 5.468286 5.080050 11.220832 19 C 5.579134 5.240212 4.671732 5.041952 11.450614 20 C 4.687742 4.163295 3.463051 4.532077 11.494018 21 C 5.775456 4.322545 3.753901 2.410065 9.955295 22 C 7.085279 5.389057 5.041883 1.300433 8.874895 23 C 9.194637 7.251519 7.177752 2.308167 7.766506 24 C 9.301727 7.561716 7.250175 1.377869 6.863495 25 C 10.628511 8.974077 8.577637 2.459860 5.388403 26 C 11.808493 10.036299 9.745780 3.742989 4.831447 27 C 13.042467 11.337946 10.980914 4.881097 3.508996 28 C 13.212967 11.682049 11.180675 5.072650 2.595992 29 C 12.180367 10.794567 10.188805 4.225186 3.509237 30 C 10.852583 9.420086 8.847342 2.838876 4.832701 31 C 14.574144 13.090603 12.553264 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564861 16.168537 33 H 2.153070 3.226287 2.128831 7.333958 14.511204 34 H 5.897391 4.201150 4.476129 4.096520 11.191769 35 H 7.403101 6.850266 6.548751 5.492348 10.938625 36 H 6.016085 4.868579 4.027528 2.570488 9.722431 37 H 10.054413 8.028835 8.069451 3.351677 7.732021 38 H 11.851177 9.950837 9.796185 4.099227 5.634665 39 H 13.955149 12.179017 11.887291 5.847003 3.488627 40 H 12.498933 11.270511 10.564278 4.858675 3.489125 41 H 10.073068 8.790987 8.116795 2.463877 5.650745 42 H 3.931985 3.305296 2.070163 4.945599 12.132493 43 H 4.146404 2.796421 2.086419 5.126831 12.455142 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058736 3.622901 1.516482 0.000000 15 C 4.630596 4.123176 2.682611 1.560805 0.000000 16 C 5.027020 5.057934 3.890936 2.586410 1.481570 17 C 5.719875 5.739283 4.980724 3.820056 2.454231 18 C 6.264801 5.854807 5.294711 4.365452 2.817880 19 C 5.707855 4.908269 4.480903 3.867209 2.423053 20 C 4.784306 3.852754 3.153163 2.665896 1.471869 21 C 5.472177 4.789895 2.596752 1.469817 1.577254 22 C 6.610921 6.175847 3.881135 2.616073 2.671909 23 C 8.507201 8.406342 6.082086 4.783960 4.869876 24 C 8.797643 8.378420 6.036559 4.829440 4.723442 25 C 10.196731 9.648376 7.315949 6.184777 5.964475 26 C 11.283049 10.873758 8.500369 7.331511 7.180459 27 C 12.574978 12.065359 9.704819 8.582807 8.359091 28 C 12.881891 12.165030 9.877132 8.846307 8.506154 29 C 11.953292 11.093005 8.887930 7.932612 7.518593 30 C 10.588100 9.788325 7.558352 6.561283 6.185655 31 C 14.280916 13.503765 11.239473 10.244350 9.868220 32 H 1.080351 3.137398 4.463938 4.874085 5.393107 33 H 3.152702 1.080370 2.872493 4.071738 4.445096 34 H 5.139123 5.499831 4.171091 2.766625 2.224261 35 H 7.327395 6.902373 6.326133 5.358463 3.800514 36 H 5.940102 4.879565 2.758622 2.181562 2.210479 37 H 9.280029 9.329214 7.023310 5.722693 5.843270 38 H 11.212537 10.991456 8.603209 7.386083 7.349372 39 H 13.428834 13.007544 10.623245 9.478135 9.296637 40 H 12.382171 11.371263 9.271055 8.415042 7.923341 41 H 9.910812 8.973587 6.841034 5.935201 5.483838 42 H 4.145049 2.665472 1.087033 2.177577 2.911838 43 H 3.901764 3.166383 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453053 0.000000 19 C 2.758662 2.369045 1.346015 0.000000 20 C 2.442460 2.733768 2.358509 1.332684 0.000000 21 C 2.635703 3.734819 4.063351 3.637687 2.650367 22 C 3.088657 4.138805 4.660415 4.590914 3.875231 23 C 4.716175 5.576348 6.321416 6.624160 6.135252 24 C 4.821156 5.567920 6.005717 6.185687 5.770412 25 C 6.076814 6.648510 6.898323 7.102580 6.836498 26 C 7.141285 7.694956 8.058678 8.378516 8.137106 27 C 8.349526 8.800166 9.030686 9.350245 9.200451 28 C 8.633979 8.990900 8.995785 9.219450 9.150205 29 C 7.788311 8.124638 7.982654 8.086255 8.024914 30 C 6.478024 6.914610 6.868576 6.946125 6.785668 31 C 10.000017 10.285087 10.206665 10.434517 10.433760 32 H 5.545661 6.157718 6.828589 6.428593 5.618097 33 H 5.553932 6.156157 6.029422 4.912715 3.902471 34 H 1.082992 2.110124 3.400655 3.841403 3.432881 35 H 3.304099 2.190412 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381914 3.705903 2.727287 37 H 5.538366 6.341828 7.176458 7.585397 7.140460 38 H 7.186272 7.809748 8.357244 8.746106 8.445499 39 H 9.207739 9.656179 9.958805 10.339633 10.193540 40 H 8.290098 8.542135 8.220027 8.236945 8.247807 41 H 5.937971 6.355123 6.159768 6.095561 5.929598 42 H 4.315863 5.255301 5.274310 4.259287 2.957974 43 H 4.670348 5.864527 6.283187 5.523828 4.196902 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020357 2.507293 1.401413 27 C 7.285572 5.975171 4.404368 3.778523 2.422130 28 C 7.450722 6.306157 5.207657 4.267522 2.792413 29 C 6.488375 5.517932 4.955661 3.765172 2.422315 30 C 5.126480 4.131559 3.774694 2.485958 1.400768 31 C 8.831540 7.726781 6.621467 5.705474 4.230376 32 H 6.297627 7.325565 9.051965 9.463343 10.891963 33 H 5.004935 6.456844 8.791466 8.601509 9.775707 34 H 2.958615 3.054622 4.257738 4.665072 6.008783 35 H 4.881460 5.285991 6.701803 6.299218 7.006539 36 H 1.085500 2.132662 4.487574 3.914680 4.948967 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297999 4.843434 2.718707 2.735254 2.162814 39 H 8.230946 6.870039 5.065435 4.654237 3.406310 40 H 6.949549 6.155359 5.899270 4.635134 3.406676 41 H 4.469089 3.733141 4.042996 2.677173 2.147307 42 H 2.751396 4.143584 6.477049 6.201662 7.348382 43 H 3.087505 4.117202 6.093039 6.141323 7.420409 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915377 13.234791 13.615333 12.741305 11.366246 33 H 11.059130 12.181239 12.161597 11.016052 9.766803 34 H 6.927168 8.206818 8.663612 7.960971 6.633922 35 H 8.110523 8.966406 8.854905 7.865096 6.878417 36 H 6.272563 7.336758 7.316369 6.227199 4.935570 37 H 2.908948 4.244450 5.283740 5.315017 4.317027 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614902 9.729819 9.748712 8.658170 7.388909 43 H 8.522239 9.738198 9.983118 9.070153 7.753290 31 32 33 34 35 31 C 0.000000 32 H 15.027794 0.000000 33 H 13.451919 4.168890 0.000000 34 H 10.059734 5.528424 6.130685 0.000000 35 H 9.979491 7.858329 7.020304 4.186047 0.000000 36 H 8.635565 6.863312 4.858878 3.969628 5.129971 37 H 6.625990 9.746439 9.768512 4.952063 7.498998 38 H 4.586307 11.770608 11.274539 6.811260 8.469479 39 H 2.674192 14.048485 13.162283 8.984355 9.874834 40 H 2.674183 13.215430 11.196627 8.582922 8.040386 41 H 4.599892 10.737903 8.881064 6.244565 6.212785 42 H 11.057348 5.194254 2.568148 4.799899 6.247836 43 H 11.345589 4.809573 3.514780 4.755980 7.299745 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625608 2.241462 0.000000 39 H 8.337747 4.694557 2.459381 0.000000 40 H 6.546630 6.338032 4.959174 4.301958 0.000000 41 H 4.127742 4.792346 4.296570 4.958215 2.482336 42 H 2.485849 7.482596 8.848774 10.700294 8.921491 43 H 3.241838 6.968939 8.558064 10.611112 9.505147 41 42 43 41 H 0.000000 42 H 6.566593 0.000000 43 H 7.119070 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277589 0.0637771 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3799601249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000033 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1187 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3112 2928. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000000010 -0.000001098 2 9 0.000000011 0.000001407 -0.000000186 3 9 0.000000101 0.000001266 0.000001091 4 8 0.000000057 0.000000984 -0.000000845 5 1 0.000000145 0.000001245 -0.000000876 6 7 0.000000517 0.000002512 0.000000032 7 7 0.000000202 0.000001965 -0.000000577 8 7 0.000000135 0.000001727 -0.000000111 9 7 0.000000086 -0.000000755 -0.000000244 10 7 -0.000000374 -0.000003746 0.000000718 11 6 0.000000342 0.000002330 -0.000000340 12 6 0.000000250 0.000002004 0.000000438 13 6 -0.000000001 0.000000988 0.000000075 14 6 0.000000100 0.000000661 -0.000000164 15 6 0.000000205 0.000000936 0.000000334 16 6 0.000000123 0.000001113 -0.000000014 17 6 0.000000402 0.000001141 0.000000370 18 6 0.000000060 0.000001320 0.000000793 19 6 0.000000326 0.000001169 0.000001020 20 6 0.000000461 0.000001085 0.000000821 21 6 -0.000000128 0.000000246 -0.000000005 22 6 -0.000000006 -0.000000110 -0.000000414 23 6 -0.000000265 -0.000000829 -0.000000987 24 6 -0.000000256 -0.000001174 -0.000000281 25 6 -0.000000271 -0.000001619 -0.000000153 26 6 -0.000000354 -0.000002048 -0.000000551 27 6 -0.000000312 -0.000002355 -0.000000248 28 6 -0.000000355 -0.000002784 0.000000279 29 6 -0.000000336 -0.000002378 0.000000789 30 6 -0.000000251 -0.000001693 0.000000435 31 6 -0.000000420 -0.000003329 0.000000237 32 1 0.000000380 0.000002834 -0.000000757 33 1 0.000000278 0.000001870 0.000000766 34 1 0.000000113 0.000001111 -0.000000617 35 1 0.000000230 0.000001185 0.000001132 36 1 0.000000004 -0.000000003 0.000000412 37 1 -0.000000250 -0.000001068 -0.000001366 38 1 -0.000000336 -0.000001973 -0.000001086 39 1 -0.000000404 -0.000002906 -0.000000700 40 1 -0.000000233 -0.000002456 0.000001092 41 1 -0.000000152 -0.000001453 0.000000700 42 1 0.000000132 0.000000816 0.000000448 43 1 0.000000127 0.000000778 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003746 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000112 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 31 57 58 59 60 64 DE= -8.19D-12 DEPred=-1.50D-11 R= 5.45D-01 Trust test= 5.45D-01 RLast= 5.94D-05 DXMaxT set to 6.48D-02 ITU= 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00018 0.00180 0.00296 0.00356 0.00803 Eigenvalues --- 0.01213 0.01506 0.01576 0.01643 0.01759 Eigenvalues --- 0.01814 0.01927 0.01965 0.02020 0.02086 Eigenvalues --- 0.02103 0.02148 0.02169 0.02180 0.02193 Eigenvalues --- 0.02205 0.02224 0.02249 0.02273 0.02379 Eigenvalues --- 0.02470 0.02530 0.02567 0.02629 0.02736 Eigenvalues --- 0.02853 0.03313 0.04287 0.05163 0.05668 Eigenvalues --- 0.05822 0.05926 0.06687 0.06762 0.07374 Eigenvalues --- 0.08148 0.08449 0.09116 0.10217 0.12505 Eigenvalues --- 0.13141 0.14276 0.15424 0.15882 0.15977 Eigenvalues --- 0.16003 0.16007 0.16032 0.16056 0.16175 Eigenvalues --- 0.16419 0.16812 0.18059 0.19649 0.20919 Eigenvalues --- 0.21995 0.22247 0.22818 0.22939 0.23834 Eigenvalues --- 0.23935 0.24164 0.24500 0.24682 0.25006 Eigenvalues --- 0.25493 0.26145 0.27615 0.28251 0.28912 Eigenvalues --- 0.29538 0.29841 0.30751 0.32144 0.32476 Eigenvalues --- 0.32938 0.33662 0.34297 0.34842 0.34984 Eigenvalues --- 0.35076 0.35257 0.35290 0.35330 0.35428 Eigenvalues --- 0.35474 0.35552 0.35652 0.35708 0.35961 Eigenvalues --- 0.36127 0.36255 0.38755 0.39825 0.42040 Eigenvalues --- 0.42499 0.43651 0.45807 0.45959 0.46283 Eigenvalues --- 0.46592 0.47171 0.47925 0.49207 0.49679 Eigenvalues --- 0.50660 0.51775 0.52183 0.52814 0.53932 Eigenvalues --- 0.55055 0.56060 0.57193 0.59050 0.60732 Eigenvalues --- 0.64601 0.67617 1.29788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.88010737D-11. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS 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: 0.27196 0.72804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 -0.00000 2.53406 R12 2.74943 0.00000 -0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 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D109 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-8.261057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645076 5.301667 7.296105 2 9 0 -1.111913 7.922358 3.842265 3 9 0 3.888814 9.620152 3.882898 4 8 0 3.114673 5.624695 4.903607 5 1 0 3.256988 5.387652 3.965565 6 7 0 5.257082 7.456344 0.950460 7 7 0 4.350017 6.052608 2.458246 8 7 0 4.951472 7.088125 3.082334 9 7 0 2.053983 7.542752 8.479278 10 7 0 -0.390128 9.412767 15.447119 11 6 0 4.556538 6.319382 1.181216 12 6 0 5.483787 7.914230 2.169981 13 6 0 4.939314 7.173538 4.534707 14 6 0 3.539403 6.927149 5.063156 15 6 0 2.419396 8.005662 4.927119 16 6 0 1.063401 7.509829 4.594737 17 6 0 0.117130 8.360872 4.154686 18 6 0 0.345899 9.792172 4.256714 19 6 0 1.633610 10.180303 4.202793 20 6 0 2.659038 9.344711 4.365051 21 6 0 3.074980 7.578039 6.296452 22 6 0 2.295457 6.918117 7.364537 23 6 0 1.007596 5.523171 8.871709 24 6 0 1.323180 6.765223 9.351001 25 6 0 0.953166 7.318335 10.667600 26 6 0 0.298570 6.535058 11.627778 27 6 0 -0.050160 7.068862 12.857991 28 6 0 0.258140 8.404347 13.144510 29 6 0 0.915216 9.196490 12.196881 30 6 0 1.258271 8.651971 10.968395 31 6 0 -0.100981 8.962889 14.419972 32 1 0 4.188803 5.671918 0.398451 33 1 0 6.011312 8.818219 2.437790 34 1 0 0.834134 6.459025 4.721699 35 1 0 -0.485302 10.428233 4.555944 36 1 0 3.702264 8.371932 6.689592 37 1 0 0.442939 4.734788 9.347393 38 1 0 0.061518 5.497325 11.420361 39 1 0 -0.556240 6.459247 13.597891 40 1 0 1.151735 10.229585 12.425620 41 1 0 1.766638 9.256022 10.226515 42 1 0 5.325762 8.148558 4.820426 43 1 0 5.584421 6.391678 4.944451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137901 0.000000 3 F 5.944212 5.281233 0.000000 4 O 2.826324 4.926432 4.195810 0.000000 5 H 3.701101 5.052448 4.280198 0.977940 0.000000 6 N 7.612913 7.010264 3.892739 4.855124 4.167820 7 N 5.593344 5.936679 3.869072 2.772901 1.977091 8 N 5.646199 6.167502 2.860298 2.971952 2.557926 9 N 2.567014 5.627512 5.367393 4.193975 5.144442 10 N 9.353193 11.722412 12.332217 11.738772 12.701539 11 C 6.848666 6.463903 4.317410 4.051884 3.210849 12 C 6.916526 6.804400 2.896238 4.281050 3.816589 13 C 4.688414 6.136575 2.741227 2.421635 2.518637 14 C 3.349138 4.910780 2.960973 1.379217 1.911679 15 C 3.677398 3.695131 2.419952 2.480517 2.912064 16 C 3.537190 2.338458 3.597658 2.803007 3.116298 17 C 4.643475 1.341807 3.985632 4.127083 4.328338 18 C 5.575876 2.406904 3.566732 5.045042 5.287627 19 C 5.776660 3.572981 2.345644 4.841307 5.065682 20 C 5.095626 4.064046 1.349328 3.786313 4.021872 21 C 2.868065 4.865353 3.264628 2.399405 3.203740 22 C 1.743728 5.002507 4.686320 2.898315 3.849659 23 C 1.714051 5.961856 7.069293 4.493986 5.398924 24 C 2.543267 6.133092 6.680812 4.928444 5.885595 25 C 3.989068 7.156437 7.742646 6.384680 7.345230 26 C 4.700821 8.032949 9.076939 7.346677 8.293267 27 C 6.077119 9.118064 10.128025 8.681820 9.635296 28 C 6.764174 9.414941 10.021848 9.154164 10.116648 29 C 6.302376 8.690931 8.839915 8.413511 9.367268 30 C 4.985966 7.545319 7.619803 7.027964 7.980618 31 C 8.197727 10.676730 11.286292 10.585139 11.547852 32 H 7.361065 6.709838 5.274459 4.631676 3.697755 33 H 7.418449 7.315425 2.690062 4.966827 4.657165 34 H 2.936779 2.588793 4.475197 2.435171 2.754959 35 H 6.191015 2.679811 4.498764 6.012875 6.305611 36 H 3.745184 5.611211 3.077399 3.329011 4.065036 37 H 2.444231 6.548633 8.099477 5.260924 6.108123 38 H 4.422151 8.042715 9.405278 7.197643 8.111537 39 H 6.774827 9.880370 11.141406 9.474315 10.414928 40 H 7.130194 9.171771 8.991168 9.035420 9.972408 41 H 4.923312 7.129051 6.699082 6.583091 7.508989 42 H 5.270790 6.515491 2.260391 3.356445 3.554323 43 H 4.715596 6.956916 3.798029 2.586423 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182323 6.614010 6.142405 0.000000 10 N 15.680297 14.229212 13.668378 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811602 15.412804 12 C 1.322227 2.198675 1.340968 7.190882 14.595578 13 C 3.609402 2.432169 1.454933 4.901132 12.349001 14 C 4.488289 2.864869 2.437932 3.775623 11.377442 15 C 4.916099 3.692838 3.264432 3.600784 10.979243 16 C 5.556130 4.182097 4.193125 4.008989 11.113420 17 C 6.124080 5.111098 5.112797 4.808619 11.352658 18 C 6.364521 5.766437 5.468304 5.080108 11.221001 19 C 5.579173 5.240246 4.671745 5.041996 11.450743 20 C 4.687771 4.163323 3.463062 4.532109 11.494098 21 C 5.775466 4.322555 3.753904 2.410065 9.955296 22 C 7.085287 5.389065 5.041883 1.300433 8.874896 23 C 9.194644 7.251523 7.177751 2.308167 7.766506 24 C 9.301738 7.561722 7.250169 1.377869 6.863495 25 C 10.628525 8.974082 8.577628 2.459860 5.388403 26 C 11.808502 10.036299 9.745768 3.742989 4.831447 27 C 13.042479 11.337946 10.980900 4.881098 3.508996 28 C 13.212985 11.682054 11.180662 5.072651 2.595992 29 C 12.180390 10.794576 10.188795 4.225188 3.509237 30 C 10.852605 9.420097 8.847333 2.838878 4.832701 31 C 14.574164 13.090608 12.553249 6.477075 1.158028 32 H 2.151769 2.100874 3.128983 8.564885 16.168580 33 H 2.153071 3.226286 2.128831 7.333952 14.511188 34 H 5.897403 4.201170 4.476133 4.096571 11.191874 35 H 7.403149 6.850310 6.548768 5.492406 10.938826 36 H 6.016094 4.868586 4.027529 2.570477 9.722413 37 H 10.054418 8.028838 8.069450 3.351677 7.732021 38 H 11.851180 9.950833 9.796173 4.099227 5.634665 39 H 13.955158 12.179015 11.887276 5.847003 3.488627 40 H 12.498961 11.270523 10.564268 4.858676 3.489125 41 H 10.073095 8.791002 8.116789 2.463879 5.650745 42 H 3.931986 3.305296 2.070163 4.945577 12.132445 43 H 4.146399 2.796415 2.086418 5.126789 12.455050 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058744 3.622902 1.516482 0.000000 15 C 4.630626 4.123186 2.682611 1.560804 0.000000 16 C 5.027056 5.057944 3.890938 2.586410 1.481571 17 C 5.719926 5.739299 4.980726 3.820057 2.454233 18 C 6.264858 5.854829 5.294713 4.365453 2.817881 19 C 5.707902 4.908286 4.480902 3.867206 2.423051 20 C 4.784342 3.852767 3.153162 2.665896 1.471871 21 C 5.472190 4.789900 2.596749 1.469818 1.577252 22 C 6.610933 6.175848 3.881128 2.616073 2.671914 23 C 8.507210 8.406343 6.082080 4.783960 4.869880 24 C 8.797657 8.378420 6.036541 4.829439 4.723464 25 C 10.196748 9.648375 7.315922 6.184774 5.964509 26 C 11.283061 10.873753 8.500342 7.331507 7.180488 27 C 12.574993 12.065354 9.704786 8.582802 8.359129 28 C 12.881914 12.165027 9.877094 8.846303 8.506203 29 C 11.953320 11.093005 8.887891 7.932610 7.518648 30 C 10.588126 9.788327 7.558319 6.561282 6.185705 31 C 14.280940 13.503762 11.239431 10.244346 9.868274 32 H 1.080351 3.137398 4.463938 4.874095 5.393143 33 H 3.152702 1.080370 2.872493 4.071735 4.445095 34 H 5.139145 5.499833 4.171091 2.766625 2.224262 35 H 7.327455 6.902395 6.326132 5.358461 3.800512 36 H 5.940113 4.879569 2.758617 2.181562 2.210478 37 H 9.280036 9.329214 7.023306 5.722693 5.843271 38 H 11.212541 10.991450 8.603187 7.386077 7.349390 39 H 13.428845 13.007537 10.623212 9.478128 9.296671 40 H 12.382204 11.371265 9.271013 8.415041 7.923403 41 H 9.910844 8.973591 6.841000 5.935202 5.483894 42 H 4.145050 2.665472 1.087033 2.177576 2.911832 43 H 3.901756 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758658 2.369041 1.346014 0.000000 20 C 2.442460 2.733769 2.358511 1.332683 0.000000 21 C 2.635704 3.734818 4.063349 3.637683 2.650368 22 C 3.088669 4.138816 4.660423 4.590918 3.875238 23 C 4.716186 5.576359 6.321424 6.624164 6.135259 24 C 4.821200 5.567974 6.005769 6.185725 5.770440 25 C 6.076881 6.648600 6.898413 7.102648 6.836543 26 C 7.141344 7.695038 8.058760 8.378577 8.137147 27 C 8.349601 8.800272 9.030794 9.350327 9.200504 28 C 8.634073 8.991034 8.995925 9.219558 9.150273 29 C 7.788413 8.124783 7.982807 8.086373 8.024989 30 C 6.478115 6.914735 6.868708 6.946226 6.785734 31 C 10.000120 10.285236 10.206822 10.434637 10.433836 32 H 5.545708 6.157784 6.828661 6.428652 5.618141 33 H 5.553930 6.156158 6.029426 4.912716 3.902469 34 H 1.082992 2.110123 3.400656 3.841398 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477821 4.390792 4.381913 3.705902 2.727290 37 H 5.538371 6.341832 7.176459 7.585396 7.140463 38 H 7.186312 7.809803 8.357298 8.746145 8.445525 39 H 9.207808 9.656279 9.958907 10.339709 10.193589 40 H 8.290211 8.542297 8.220202 8.237082 8.247893 41 H 5.938068 6.355256 6.159909 6.095672 5.929671 42 H 4.315858 5.255296 5.274303 4.259277 2.957966 43 H 4.670351 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020356 2.507292 1.401413 27 C 7.285572 5.975172 4.404367 3.778523 2.422130 28 C 7.450723 6.306158 5.207656 4.267522 2.792413 29 C 6.488377 5.517934 4.955661 3.765173 2.422315 30 C 5.126482 4.131561 3.774694 2.485959 1.400768 31 C 8.831541 7.726782 6.621467 5.705474 4.230376 32 H 6.297644 7.325581 9.051978 9.463365 10.891990 33 H 5.004934 6.456842 8.791463 8.601503 9.775698 34 H 2.958620 3.054640 4.257757 4.665122 6.008853 35 H 4.881453 5.285994 6.701806 6.299271 7.006639 36 H 1.085500 2.132659 4.487573 3.914672 4.948955 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297998 4.843433 2.718706 2.735253 2.162814 39 H 8.230946 6.870039 5.065433 4.654236 3.406310 40 H 6.949552 6.155362 5.899270 4.635135 3.406676 41 H 4.469092 3.733144 4.042997 2.677174 2.147307 42 H 2.751393 4.143577 6.477044 6.201644 7.348354 43 H 3.087499 4.117188 6.093028 6.141286 7.420354 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915398 13.234818 13.615370 12.741348 11.366286 33 H 11.059119 12.181227 12.161584 11.016041 9.766794 34 H 6.927231 8.206895 8.663705 7.961070 6.634012 35 H 8.110616 8.966532 8.855071 7.865275 6.878567 36 H 6.272553 7.336745 7.316353 6.227180 4.935553 37 H 2.908947 4.244449 5.283740 5.315018 4.317028 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614875 9.729786 9.748671 8.658127 7.388872 43 H 8.522185 9.738131 9.983040 9.070071 7.753219 31 32 33 34 35 31 C 0.000000 32 H 15.027834 0.000000 33 H 13.451905 4.168890 0.000000 34 H 10.059834 5.528456 6.130678 0.000000 35 H 9.979678 7.858406 7.020307 4.186048 0.000000 36 H 8.635548 6.863326 4.858877 3.969633 5.129965 37 H 6.625990 9.746449 9.768510 4.952077 7.498995 38 H 4.586307 11.770619 11.274528 6.811305 8.469539 39 H 2.674192 14.048507 13.162270 8.984426 9.874952 40 H 2.674183 13.215480 11.196615 8.583029 8.040594 41 H 4.599892 10.737948 8.881057 6.244658 6.212945 42 H 11.057303 5.194255 2.568147 4.799895 6.247826 43 H 11.345502 4.809565 3.514781 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625601 2.241460 0.000000 39 H 8.337735 4.694556 2.459381 0.000000 40 H 6.546609 6.338033 4.959174 4.301958 0.000000 41 H 4.127722 4.792347 4.296570 4.958215 2.482336 42 H 2.485844 7.482593 8.848754 10.700262 8.921443 43 H 3.241826 6.968932 8.558022 10.611047 9.505058 41 42 43 41 H 0.000000 42 H 6.566554 0.000000 43 H 7.118998 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277552 0.0637766 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3766872455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000074 0.000033 -0.000024 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3275 2677. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 -0.000000128 -0.000001022 2 9 0.000000307 0.000001537 -0.000000009 3 9 0.000000280 0.000001323 0.000001007 4 8 0.000000096 0.000000739 -0.000000699 5 1 0.000000116 0.000001262 -0.000000989 6 7 0.000000269 0.000002549 0.000000260 7 7 0.000000220 0.000001888 -0.000000469 8 7 0.000000200 0.000001504 -0.000000020 9 7 -0.000000145 -0.000000606 -0.000000058 10 7 -0.000000507 -0.000003688 0.000000637 11 6 0.000000390 0.000002629 -0.000000476 12 6 0.000000308 0.000002012 0.000000203 13 6 0.000000242 0.000000893 -0.000000081 14 6 -0.000000065 0.000000979 -0.000000226 15 6 0.000000092 0.000001041 -0.000000086 16 6 0.000000227 0.000001053 -0.000000086 17 6 0.000000036 0.000001321 0.000000198 18 6 0.000000238 0.000001119 0.000000885 19 6 0.000000395 0.000001297 0.000001211 20 6 0.000000034 0.000000970 0.000000800 21 6 0.000000133 0.000000141 0.000000237 22 6 -0.000000036 -0.000000257 -0.000000253 23 6 -0.000000137 -0.000000997 -0.000001024 24 6 -0.000000168 -0.000001017 -0.000000477 25 6 -0.000000224 -0.000001611 -0.000000246 26 6 -0.000000380 -0.000002089 -0.000000440 27 6 -0.000000374 -0.000002617 -0.000000438 28 6 -0.000000358 -0.000002618 0.000000358 29 6 -0.000000312 -0.000002395 0.000000619 30 6 -0.000000171 -0.000001708 0.000000464 31 6 -0.000000343 -0.000003359 0.000000368 32 1 0.000000291 0.000002839 -0.000000713 33 1 0.000000341 0.000001874 0.000000777 34 1 0.000000075 0.000000995 -0.000000540 35 1 0.000000198 0.000001142 0.000001073 36 1 0.000000038 0.000000048 0.000000426 37 1 -0.000000264 -0.000000996 -0.000001357 38 1 -0.000000331 -0.000001936 -0.000001055 39 1 -0.000000439 -0.000002887 -0.000000678 40 1 -0.000000262 -0.000002409 0.000001103 41 1 -0.000000148 -0.000001461 0.000000692 42 1 0.000000181 0.000000849 0.000000424 43 1 0.000000027 0.000000775 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001089 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 0.000000056 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 31 57 58 59 60 65 DE= -8.19D-12 DEPred=-8.26D-11 R= 9.91D-02 Trust test= 9.91D-02 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00184 0.00274 0.00365 0.00804 Eigenvalues --- 0.01182 0.01504 0.01581 0.01629 0.01764 Eigenvalues --- 0.01815 0.01922 0.01973 0.02022 0.02088 Eigenvalues --- 0.02105 0.02149 0.02165 0.02179 0.02194 Eigenvalues --- 0.02206 0.02224 0.02251 0.02272 0.02378 Eigenvalues --- 0.02456 0.02532 0.02572 0.02635 0.02760 Eigenvalues --- 0.02859 0.03322 0.04318 0.05177 0.05682 Eigenvalues --- 0.05820 0.05937 0.06695 0.06780 0.07382 Eigenvalues --- 0.08219 0.08451 0.09141 0.10271 0.12532 Eigenvalues --- 0.13240 0.14460 0.15446 0.15885 0.15983 Eigenvalues --- 0.16002 0.16008 0.16032 0.16076 0.16176 Eigenvalues --- 0.16417 0.16834 0.18061 0.19725 0.20908 Eigenvalues --- 0.21995 0.22264 0.22792 0.22919 0.23841 Eigenvalues --- 0.23963 0.24163 0.24520 0.24691 0.25018 Eigenvalues --- 0.25537 0.26143 0.27592 0.28394 0.28912 Eigenvalues --- 0.29872 0.30301 0.30816 0.32168 0.32489 Eigenvalues --- 0.33417 0.34065 0.34330 0.34898 0.34984 Eigenvalues --- 0.35099 0.35273 0.35305 0.35329 0.35429 Eigenvalues --- 0.35484 0.35558 0.35662 0.35695 0.35968 Eigenvalues --- 0.36175 0.36466 0.38713 0.39865 0.42052 Eigenvalues --- 0.42509 0.43824 0.45810 0.45876 0.46421 Eigenvalues --- 0.46689 0.47152 0.47950 0.49310 0.49964 Eigenvalues --- 0.50840 0.51869 0.52222 0.52838 0.53977 Eigenvalues --- 0.55129 0.56395 0.57271 0.59025 0.61064 Eigenvalues --- 0.64605 0.68017 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.54761111D-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=F Rises=F RFO-DIIS coefs: 0.97382 0.02618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.553154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645144 5.301632 7.296129 2 9 0 -1.111903 7.922394 3.842342 3 9 0 3.888843 9.620143 3.882923 4 8 0 3.114679 5.624682 4.903600 5 1 0 3.256969 5.387650 3.965551 6 7 0 5.257027 7.456368 0.950436 7 7 0 4.349966 6.052624 2.458218 8 7 0 4.951458 7.088118 3.082310 9 7 0 2.054008 7.542736 8.479280 10 7 0 -0.390229 9.412810 15.447060 11 6 0 4.556464 6.319416 1.181188 12 6 0 5.483769 7.914228 2.169960 13 6 0 4.939327 7.173511 4.534685 14 6 0 3.539422 6.927131 5.063155 15 6 0 2.419423 8.005655 4.927141 16 6 0 1.063418 7.509837 4.594778 17 6 0 0.117149 8.360892 4.154746 18 6 0 0.345934 9.792190 4.256778 19 6 0 1.633648 10.180312 4.202844 20 6 0 2.659069 9.344707 4.365083 21 6 0 3.075023 7.578014 6.296462 22 6 0 2.295501 6.918092 7.364549 23 6 0 1.007650 5.523143 8.871726 24 6 0 1.323210 6.765206 9.351005 25 6 0 0.953172 7.318329 10.667593 26 6 0 0.298597 6.535049 11.627782 27 6 0 -0.050160 7.068864 12.857982 28 6 0 0.258092 8.404366 13.144477 29 6 0 0.915148 9.196513 12.196837 30 6 0 1.258230 8.651981 10.968364 31 6 0 -0.101057 8.962921 14.419925 32 1 0 4.188698 5.671974 0.398420 33 1 0 6.011319 8.818201 2.437772 34 1 0 0.834142 6.459035 4.721741 35 1 0 -0.485259 10.428256 4.556020 36 1 0 3.702318 8.371899 6.689600 37 1 0 0.442998 4.734759 9.347413 38 1 0 0.061582 5.497302 11.420384 39 1 0 -0.556223 6.459246 13.597891 40 1 0 1.151630 10.229620 12.425558 41 1 0 1.766581 9.256036 10.226475 42 1 0 5.325793 8.148522 4.820410 43 1 0 5.584431 6.391637 4.944407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137932 0.000000 3 F 5.944216 5.281237 0.000000 4 O 2.826320 4.926433 4.195811 0.000000 5 H 3.701098 5.052440 4.280197 0.977940 0.000000 6 N 7.612910 7.010247 3.892727 4.855125 4.167823 7 N 5.593339 5.936653 3.869058 2.772899 1.977091 8 N 5.646194 6.167496 2.860294 2.971952 2.557928 9 N 2.567014 5.627462 5.367378 4.193977 5.144440 10 N 9.353192 11.722272 12.332183 11.738775 12.701536 11 C 6.848662 6.463873 4.317393 4.051883 3.210849 12 C 6.916524 6.804396 2.896235 4.281051 3.816593 13 C 4.688405 6.136575 2.741226 2.421634 2.518639 14 C 3.349136 4.910780 2.960972 1.379217 1.911678 15 C 3.677411 3.695130 2.419950 2.480518 2.912059 16 C 3.537212 2.338458 3.597660 2.803008 3.116291 17 C 4.643504 1.341807 3.985633 4.127083 4.328329 18 C 5.575904 2.406903 3.566732 5.045042 5.287618 19 C 5.776682 3.572983 2.345644 4.841310 5.065678 20 C 5.095638 4.064045 1.349328 3.786314 4.021866 21 C 2.868065 4.865352 3.264624 2.399405 3.203739 22 C 1.743728 5.002496 4.686314 2.898315 3.849657 23 C 1.714051 5.961846 7.069289 4.493985 5.398920 24 C 2.543267 6.133044 6.680799 4.928445 5.885593 25 C 3.989067 7.156359 7.742626 6.384682 7.345227 26 C 4.700822 8.032890 9.076923 7.346680 8.293266 27 C 6.077119 9.117982 10.128004 8.681823 9.635295 28 C 6.764173 9.414824 10.021819 9.154167 10.116645 29 C 6.302375 8.690795 8.839882 8.413514 9.367264 30 C 4.985965 7.545199 7.619773 7.027966 7.980614 31 C 8.197726 10.676599 11.286260 10.585142 11.547849 32 H 7.361060 6.709795 5.274439 4.631674 3.697754 33 H 7.418448 7.315434 2.690069 4.966830 4.657170 34 H 2.936798 2.588793 4.475201 2.435173 2.754955 35 H 6.191049 2.679807 4.498764 6.012877 6.305603 36 H 3.745181 5.611208 3.077392 3.329012 4.065036 37 H 2.444231 6.548629 8.099474 5.260923 6.108120 38 H 4.422153 8.042690 9.405268 7.197645 8.111538 39 H 6.774828 9.880300 11.141387 9.474318 10.414928 40 H 7.130193 9.171612 8.991129 9.035422 9.972403 41 H 4.923310 7.128915 6.699047 6.583092 7.508983 42 H 5.270782 6.515495 2.260393 3.356444 3.554325 43 H 4.715579 6.956914 3.798029 2.586418 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182315 6.614004 6.142408 0.000000 10 N 15.680283 14.229207 13.668389 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811590 15.412786 12 C 1.322227 2.198675 1.340968 7.190882 14.595582 13 C 3.609401 2.432170 1.454933 4.901146 12.349031 14 C 4.488286 2.864863 2.437931 3.775624 11.377445 15 C 4.916085 3.692819 3.264425 3.600766 10.979205 16 C 5.556117 4.182076 4.193120 4.008954 11.113345 17 C 6.124059 5.111071 5.112789 4.808576 11.352547 18 C 6.364495 5.766407 5.468293 5.080067 11.220886 19 C 5.579149 5.240221 4.671737 5.041965 11.450656 20 C 4.687752 4.163301 3.463054 4.532088 11.494046 21 C 5.775459 4.322547 3.753902 2.410065 9.955295 22 C 7.085281 5.389058 5.041883 1.300433 8.874895 23 C 9.194639 7.251518 7.177750 2.308167 7.766505 24 C 9.301730 7.561716 7.250172 1.377869 6.863495 25 C 10.628516 8.974077 8.577634 2.459860 5.388403 26 C 11.808496 10.036296 9.745773 3.742989 4.831447 27 C 13.042471 11.337943 10.980907 4.881097 3.508996 28 C 13.212974 11.682049 11.180670 5.072650 2.595991 29 C 12.180376 10.794569 10.188804 4.225188 3.509237 30 C 10.852592 9.420089 8.847341 2.838877 4.832701 31 C 14.574151 13.090603 12.553258 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564867 16.168550 33 H 2.153070 3.226287 2.128831 7.333958 14.511201 34 H 5.897399 4.201158 4.476133 4.096533 11.191799 35 H 7.403120 6.850280 6.548758 5.492365 10.938689 36 H 6.016088 4.868581 4.027528 2.570485 9.722426 37 H 10.054414 8.028834 8.069450 3.351678 7.732020 38 H 11.851177 9.950831 9.796175 4.099226 5.634665 39 H 13.955151 12.179013 11.887282 5.847002 3.488627 40 H 12.498944 11.270515 10.564279 4.858676 3.489124 41 H 10.073079 8.790993 8.116797 2.463879 5.650745 42 H 3.931985 3.305296 2.070163 4.945592 12.132478 43 H 4.146402 2.796420 2.086419 5.126817 12.455111 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058738 3.622902 1.516482 0.000000 15 C 4.630605 4.123181 2.682611 1.560805 0.000000 16 C 5.027033 5.057942 3.890938 2.586410 1.481570 17 C 5.719894 5.739293 4.980726 3.820056 2.454231 18 C 6.264820 5.854818 5.294712 4.365452 2.817880 19 C 5.707870 4.908278 4.480903 3.867208 2.423052 20 C 4.784316 3.852760 3.153162 2.665895 1.471870 21 C 5.472181 4.789897 2.596750 1.469817 1.577254 22 C 6.610924 6.175847 3.881132 2.616073 2.671911 23 C 8.507203 8.406342 6.082082 4.783959 4.869879 24 C 8.797646 8.378420 6.036552 4.829439 4.723450 25 C 10.196735 9.648377 7.315939 6.184776 5.964486 26 C 11.283052 10.873755 8.500355 7.331508 7.180472 27 C 12.574982 12.065357 9.704804 8.582804 8.359107 28 C 12.881898 12.165030 9.877119 8.846305 8.506170 29 C 11.953301 11.093008 8.887921 7.932612 7.518609 30 C 10.588107 9.788329 7.558345 6.561284 6.185668 31 C 14.280923 13.503765 11.239459 10.244349 9.868238 32 H 1.080351 3.137398 4.463938 4.874087 5.393117 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139133 5.499837 4.171093 2.766626 2.224261 35 H 7.327416 6.902384 6.326133 5.358462 3.800513 36 H 5.940105 4.879567 2.758620 2.181562 2.210479 37 H 9.280030 9.329213 7.023307 5.722692 5.843271 38 H 11.212536 10.991451 8.603193 7.386078 7.349385 39 H 13.428836 13.007540 10.623227 9.478130 9.296653 40 H 12.382182 11.371269 9.271048 8.415044 7.923356 41 H 9.910822 8.973593 6.841031 5.935204 5.483849 42 H 4.145049 2.665471 1.087033 2.177577 2.911836 43 H 3.901762 3.166382 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758661 2.369044 1.346014 0.000000 20 C 2.442460 2.733768 2.358509 1.332684 0.000000 21 C 2.635703 3.734818 4.063350 3.637686 2.650368 22 C 3.088660 4.138807 4.660417 4.590915 3.875234 23 C 4.716179 5.576353 6.321421 6.624164 6.135256 24 C 4.821169 5.567936 6.005734 6.185700 5.770422 25 C 6.076834 6.648537 6.898352 7.102603 6.836514 26 C 7.141310 7.694992 8.058716 8.378544 8.137125 27 C 8.349555 8.800208 9.030731 9.350280 9.200474 28 C 8.634008 8.990941 8.995830 9.219486 9.150229 29 C 7.788335 8.124672 7.982692 8.086286 8.024936 30 C 6.478043 6.914636 6.868605 6.946149 6.785687 31 C 10.000049 10.285133 10.206715 10.434557 10.433787 32 H 5.545677 6.157741 6.828612 6.428611 5.618109 33 H 5.553936 6.156164 6.029430 4.912721 3.902475 34 H 1.082992 2.110124 3.400655 3.841402 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381913 3.705902 2.727288 37 H 5.538368 6.341830 7.176460 7.585399 7.140462 38 H 7.186298 7.809785 8.357282 8.746134 8.445516 39 H 9.207770 9.656225 9.958855 10.339670 10.193564 40 H 8.290121 8.542167 8.220063 8.236977 8.247830 41 H 5.937985 6.355140 6.159787 6.095579 5.929614 42 H 4.315862 5.255300 5.274307 4.259283 2.957972 43 H 4.670350 5.864529 6.283187 5.523827 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539842 1.475220 0.000000 26 C 6.100761 4.723294 3.020357 2.507292 1.401413 27 C 7.285571 5.975171 4.404368 3.778523 2.422130 28 C 7.450722 6.306157 5.207656 4.267522 2.792412 29 C 6.488376 5.517933 4.955660 3.765172 2.422315 30 C 5.126481 4.131560 3.774693 2.485959 1.400768 31 C 8.831540 7.726781 6.621466 5.705474 4.230376 32 H 6.297631 7.325569 9.051968 9.463349 10.891971 33 H 5.004936 6.456845 8.791466 8.601509 9.775705 34 H 2.958616 3.054626 4.257743 4.665085 6.008803 35 H 4.881458 5.285992 6.701808 6.299236 7.006572 36 H 1.085500 2.132661 4.487574 3.914678 4.948964 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297996 4.843432 2.718708 2.735253 2.162814 39 H 8.230945 6.870038 5.065434 4.654236 3.406310 40 H 6.949551 6.155361 5.899269 4.635134 3.406676 41 H 4.469092 3.733143 4.042995 2.677173 2.147307 42 H 2.751395 4.143581 6.477046 6.201655 7.348373 43 H 3.087503 4.117196 6.093032 6.141309 7.420389 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915383 13.234799 13.615344 12.741317 11.366257 33 H 11.059126 12.181235 12.161595 11.016054 9.766805 34 H 6.927192 8.206845 8.663638 7.960993 6.633941 35 H 8.110568 8.966460 8.854959 7.865140 6.878449 36 H 6.272558 7.336752 7.316364 6.227196 4.935569 37 H 2.908948 4.244449 5.283739 5.315015 4.317026 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614889 9.729804 9.748699 8.658161 7.388902 43 H 8.522213 9.738169 9.983091 9.070131 7.753273 31 32 33 34 35 31 C 0.000000 32 H 15.027805 0.000000 33 H 13.451917 4.168891 0.000000 34 H 10.059762 5.528437 6.130688 0.000000 35 H 9.979551 7.858354 7.020311 4.186048 0.000000 36 H 8.635560 6.863316 4.858879 3.969629 5.129967 37 H 6.625989 9.746441 9.768512 4.952067 7.499001 38 H 4.586307 11.770611 11.274531 6.811285 8.469524 39 H 2.674192 14.048491 13.162277 8.984384 9.874893 40 H 2.674183 13.215444 11.196631 8.582943 8.040428 41 H 4.599892 10.737915 8.881070 6.244578 6.212805 42 H 11.057334 5.194254 2.568147 4.799899 6.247832 43 H 11.345560 4.809572 3.514778 4.755982 7.299745 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625601 2.241464 0.000000 39 H 8.337740 4.694557 2.459381 0.000000 40 H 6.546629 6.338030 4.959174 4.301958 0.000000 41 H 4.127743 4.792344 4.296570 4.958215 2.482336 42 H 2.485847 7.482594 8.848759 10.700277 8.921484 43 H 3.241834 6.968934 8.558036 10.611079 9.505128 41 42 43 41 H 0.000000 42 H 6.566591 0.000000 43 H 7.119060 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277577 0.0637770 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3789648687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000036 -0.000012 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2029 722. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000134 -0.000000238 -0.000001107 2 9 0.000000159 0.000001457 -0.000000066 3 9 0.000000328 0.000001276 0.000000953 4 8 -0.000000001 0.000000934 -0.000000826 5 1 0.000000148 0.000001286 -0.000000877 6 7 0.000000476 0.000002583 0.000000006 7 7 0.000000218 0.000001911 -0.000000593 8 7 0.000000260 0.000001715 -0.000000002 9 7 -0.000000069 -0.000000737 0.000000041 10 7 -0.000000422 -0.000003722 0.000000718 11 6 0.000000284 0.000002438 -0.000000389 12 6 0.000000228 0.000001951 0.000000314 13 6 0.000000078 0.000001017 0.000000009 14 6 0.000000103 0.000000676 -0.000000224 15 6 0.000000231 0.000000712 0.000000403 16 6 0.000000080 0.000001050 -0.000000099 17 6 0.000000265 0.000001254 0.000000216 18 6 0.000000238 0.000001382 0.000000853 19 6 0.000000020 0.000001144 0.000001031 20 6 0.000000298 0.000001253 0.000000934 21 6 -0.000000025 0.000000279 -0.000000094 22 6 -0.000000107 -0.000000140 -0.000000289 23 6 -0.000000181 -0.000000743 -0.000000990 24 6 -0.000000184 -0.000001079 -0.000000385 25 6 -0.000000243 -0.000001682 -0.000000180 26 6 -0.000000299 -0.000002038 -0.000000638 27 6 -0.000000383 -0.000002551 -0.000000333 28 6 -0.000000366 -0.000002706 0.000000257 29 6 -0.000000242 -0.000002298 0.000000658 30 6 -0.000000231 -0.000001731 0.000000416 31 6 -0.000000445 -0.000003286 0.000000401 32 1 0.000000372 0.000002835 -0.000000730 33 1 0.000000274 0.000001841 0.000000780 34 1 0.000000124 0.000001061 -0.000000608 35 1 0.000000276 0.000001095 0.000001131 36 1 0.000000059 0.000000030 0.000000462 37 1 -0.000000225 -0.000001031 -0.000001386 38 1 -0.000000352 -0.000001929 -0.000001070 39 1 -0.000000454 -0.000002898 -0.000000672 40 1 -0.000000228 -0.000002441 0.000001119 41 1 -0.000000144 -0.000001485 0.000000745 42 1 0.000000126 0.000000794 0.000000448 43 1 0.000000087 0.000000762 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000051 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 57 58 59 60 66 DE= 1.50D-11 DEPred=-2.55D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00013 0.00185 0.00273 0.00345 0.00810 Eigenvalues --- 0.01216 0.01505 0.01587 0.01622 0.01762 Eigenvalues --- 0.01814 0.01926 0.01972 0.02024 0.02087 Eigenvalues --- 0.02104 0.02149 0.02168 0.02181 0.02193 Eigenvalues --- 0.02205 0.02225 0.02255 0.02276 0.02378 Eigenvalues --- 0.02461 0.02531 0.02575 0.02633 0.02770 Eigenvalues --- 0.02858 0.03348 0.04317 0.05154 0.05719 Eigenvalues --- 0.05809 0.05969 0.06702 0.06766 0.07391 Eigenvalues --- 0.08069 0.08392 0.09159 0.10318 0.12466 Eigenvalues --- 0.13197 0.14352 0.15496 0.15898 0.15983 Eigenvalues --- 0.16002 0.16008 0.16036 0.16050 0.16173 Eigenvalues --- 0.16426 0.16854 0.18068 0.19647 0.20920 Eigenvalues --- 0.22004 0.22246 0.22847 0.22893 0.23864 Eigenvalues --- 0.24022 0.24162 0.24539 0.24699 0.25008 Eigenvalues --- 0.25570 0.26105 0.27616 0.28346 0.28915 Eigenvalues --- 0.29590 0.29927 0.30817 0.32170 0.32467 Eigenvalues --- 0.33166 0.33889 0.34315 0.34856 0.34981 Eigenvalues --- 0.35095 0.35261 0.35289 0.35332 0.35430 Eigenvalues --- 0.35480 0.35562 0.35662 0.35688 0.35964 Eigenvalues --- 0.36177 0.36244 0.38734 0.39888 0.42055 Eigenvalues --- 0.42503 0.43759 0.45715 0.45819 0.46465 Eigenvalues --- 0.46751 0.47255 0.48007 0.49243 0.50067 Eigenvalues --- 0.50967 0.51794 0.52289 0.52840 0.54064 Eigenvalues --- 0.55129 0.56662 0.57610 0.59009 0.61370 Eigenvalues --- 0.64600 0.67408 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.73083952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08218 0.91782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 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 0.000015 0.000004 NO Predicted change in Energy=-4.762192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645158 5.301628 7.296134 2 9 0 -1.111905 7.922382 3.842350 3 9 0 3.888837 9.620145 3.882921 4 8 0 3.114685 5.624682 4.903602 5 1 0 3.256975 5.387650 3.965553 6 7 0 5.257020 7.456373 0.950433 7 7 0 4.349969 6.052625 2.458217 8 7 0 4.951457 7.088122 3.082307 9 7 0 2.054010 7.542736 8.479280 10 7 0 -0.390235 9.412815 15.447056 11 6 0 4.556462 6.319418 1.181187 12 6 0 5.483762 7.914234 2.169955 13 6 0 4.939329 7.173516 4.534682 14 6 0 3.539425 6.927132 5.063155 15 6 0 2.419423 8.005653 4.927142 16 6 0 1.063419 7.509832 4.594782 17 6 0 0.117147 8.360884 4.154751 18 6 0 0.345928 9.792182 4.256783 19 6 0 1.633640 10.180308 4.202846 20 6 0 2.659065 9.344706 4.365083 21 6 0 3.075026 7.578014 6.296463 22 6 0 2.295507 6.918091 7.364550 23 6 0 1.007662 5.523139 8.871729 24 6 0 1.323214 6.765205 9.351007 25 6 0 0.953173 7.318329 10.667592 26 6 0 0.298572 6.535058 11.627771 27 6 0 -0.050186 7.068875 12.857970 28 6 0 0.258090 8.404369 13.144474 29 6 0 0.915170 9.196507 12.196845 30 6 0 1.258254 8.651974 10.968373 31 6 0 -0.101062 8.962925 14.419921 32 1 0 4.188698 5.671973 0.398420 33 1 0 6.011309 8.818210 2.437766 34 1 0 0.834145 6.459029 4.721746 35 1 0 -0.485266 10.428246 4.556026 36 1 0 3.702320 8.371901 6.689599 37 1 0 0.443016 4.734752 9.347418 38 1 0 0.061537 5.497318 11.420365 39 1 0 -0.556270 6.459263 13.597871 40 1 0 1.151671 10.229608 12.425572 41 1 0 1.766624 9.256022 10.226492 42 1 0 5.325792 8.148528 4.820406 43 1 0 5.584435 6.391643 4.944403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137935 0.000000 3 F 5.944216 5.281237 0.000000 4 O 2.826320 4.926433 4.195811 0.000000 5 H 3.701098 5.052441 4.280198 0.977940 0.000000 6 N 7.612909 7.010246 3.892727 4.855125 4.167822 7 N 5.593339 5.936656 3.869059 2.772899 1.977091 8 N 5.646194 6.167496 2.860294 2.971952 2.557928 9 N 2.567014 5.627457 5.367377 4.193977 5.144440 10 N 9.353193 11.722261 12.332180 11.738775 12.701536 11 C 6.848662 6.463875 4.317394 4.051883 3.210849 12 C 6.916523 6.804395 2.896234 4.281051 3.816593 13 C 4.688405 6.136575 2.741226 2.421634 2.518638 14 C 3.349135 4.910780 2.960972 1.379217 1.911678 15 C 3.677412 3.695130 2.419950 2.480518 2.912060 16 C 3.537214 2.338458 3.597660 2.803008 3.116292 17 C 4.643506 1.341807 3.985634 4.127083 4.328330 18 C 5.575906 2.406903 3.566732 5.045042 5.287619 19 C 5.776684 3.572983 2.345644 4.841310 5.065678 20 C 5.095639 4.064045 1.349329 3.786314 4.021867 21 C 2.868065 4.865352 3.264624 2.399405 3.203739 22 C 1.743728 5.002495 4.686314 2.898315 3.849657 23 C 1.714051 5.961844 7.069289 4.493984 5.398920 24 C 2.543267 6.133039 6.680798 4.928445 5.885593 25 C 3.989068 7.156351 7.742625 6.384682 7.345227 26 C 4.700822 8.032864 9.076920 7.346682 8.293267 27 C 6.077120 9.117957 10.128001 8.681825 9.635296 28 C 6.764174 9.414813 10.021817 9.154167 10.116645 29 C 6.302375 8.690800 8.839881 8.413513 9.367263 30 C 4.985966 7.545207 7.619774 7.027964 7.980613 31 C 8.197727 10.676589 11.286258 10.585142 11.547849 32 H 7.361060 6.709798 5.274441 4.631674 3.697754 33 H 7.418447 7.315431 2.690067 4.966830 4.657169 34 H 2.936799 2.588793 4.475201 2.435173 2.754957 35 H 6.191051 2.679807 4.498764 6.012877 6.305604 36 H 3.745180 5.611208 3.077393 3.329011 4.065036 37 H 2.444231 6.548629 8.099474 5.260922 6.108119 38 H 4.422153 8.042650 9.405265 7.197649 8.111540 39 H 6.774828 9.880265 11.141383 9.474321 10.414929 40 H 7.130193 9.171628 8.991130 9.035420 9.972402 41 H 4.923310 7.128940 6.699050 6.583089 7.508982 42 H 5.270781 6.515495 2.260393 3.356444 3.554325 43 H 4.715577 6.956914 3.798028 2.586418 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182315 6.614005 6.142409 0.000000 10 N 15.680282 14.229208 13.668390 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811591 15.412785 12 C 1.322227 2.198675 1.340968 7.190883 14.595581 13 C 3.609401 2.432169 1.454933 4.901147 12.349033 14 C 4.488286 2.864864 2.437931 3.775625 11.377445 15 C 4.916084 3.692820 3.264426 3.600764 10.979201 16 C 5.556117 4.182078 4.193120 4.008950 11.113339 17 C 6.124059 5.111074 5.112789 4.808571 11.352539 18 C 6.364494 5.766409 5.468293 5.080063 11.220876 19 C 5.579148 5.240223 4.671737 5.041962 11.450649 20 C 4.687751 4.163303 3.463054 4.532086 11.494041 21 C 5.775459 4.322548 3.753902 2.410065 9.955295 22 C 7.085281 5.389059 5.041883 1.300433 8.874895 23 C 9.194639 7.251518 7.177750 2.308167 7.766506 24 C 9.301730 7.561717 7.250173 1.377869 6.863495 25 C 10.628516 8.974078 8.577634 2.459860 5.388403 26 C 11.808496 10.036298 9.745777 3.742990 4.831447 27 C 13.042471 11.337945 10.980910 4.881098 3.508996 28 C 13.212973 11.682049 11.180671 5.072650 2.595991 29 C 12.180374 10.794569 10.188802 4.225186 3.509237 30 C 10.852590 9.420089 8.847339 2.838876 4.832701 31 C 14.574150 13.090603 12.553259 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564867 16.168549 33 H 2.153070 3.226287 2.128831 7.333958 14.511201 34 H 5.897399 4.201160 4.476133 4.096529 11.191793 35 H 7.403120 6.850282 6.548758 5.492360 10.938677 36 H 6.016088 4.868582 4.027528 2.570486 9.722426 37 H 10.054413 8.028834 8.069449 3.351678 7.732022 38 H 11.851179 9.950835 9.796182 4.099228 5.634665 39 H 13.955152 12.179016 11.887287 5.847003 3.488627 40 H 12.498942 11.270513 10.564275 4.858674 3.489124 41 H 10.073076 8.790990 8.116792 2.463876 5.650745 42 H 3.931985 3.305296 2.070163 4.945594 12.132480 43 H 4.146402 2.796419 2.086419 5.126819 12.455115 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058738 3.622902 1.516482 0.000000 15 C 4.630606 4.123180 2.682611 1.560805 0.000000 16 C 5.027034 5.057941 3.890938 2.586410 1.481570 17 C 5.719895 5.739292 4.980726 3.820056 2.454231 18 C 6.264822 5.854817 5.294712 4.365452 2.817880 19 C 5.707871 4.908276 4.480903 3.867208 2.423052 20 C 4.784317 3.852759 3.153162 2.665896 1.471870 21 C 5.472181 4.789897 2.596750 1.469817 1.577254 22 C 6.610924 6.175847 3.881132 2.616073 2.671910 23 C 8.507203 8.406342 6.082083 4.783959 4.869878 24 C 8.797646 8.378420 6.036554 4.829439 4.723448 25 C 10.196735 9.648377 7.315941 6.184776 5.964484 26 C 11.283052 10.873758 8.500363 7.331510 7.180465 27 C 12.574982 12.065359 9.704810 8.582806 8.359100 28 C 12.881898 12.165030 9.877121 8.846305 8.506167 29 C 11.953300 11.093006 8.887918 7.932611 7.518609 30 C 10.588107 9.788326 7.558342 6.561282 6.185669 31 C 14.280923 13.503765 11.239461 10.244348 9.868235 32 H 1.080351 3.137398 4.463938 4.874088 5.393118 33 H 3.152702 1.080370 2.872493 4.071738 4.445097 34 H 5.139134 5.499836 4.171093 2.766626 2.224261 35 H 7.327417 6.902383 6.326133 5.358462 3.800513 36 H 5.940106 4.879567 2.758620 2.181562 2.210479 37 H 9.280030 9.329213 7.023306 5.722692 5.843271 38 H 11.212537 10.991456 8.603205 7.386082 7.349376 39 H 13.428836 13.007543 10.623237 9.478133 9.296645 40 H 12.382181 11.371264 9.271041 8.415041 7.923359 41 H 9.910822 8.973588 6.841022 5.935200 5.483855 42 H 4.145049 2.665472 1.087033 2.177577 2.911836 43 H 3.901761 3.166382 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758661 2.369044 1.346014 0.000000 20 C 2.442460 2.733769 2.358509 1.332684 0.000000 21 C 2.635703 3.734818 4.063350 3.637686 2.650368 22 C 3.088659 4.138806 4.660416 4.590915 3.875234 23 C 4.716178 5.576352 6.321420 6.624163 6.135256 24 C 4.821165 5.567931 6.005730 6.185697 5.770420 25 C 6.076829 6.648530 6.898345 7.102598 6.836511 26 C 7.141296 7.694971 8.058695 8.378530 8.137117 27 C 8.349541 8.800188 9.030711 9.350265 9.200466 28 C 8.634002 8.990933 8.995821 9.219480 9.150225 29 C 7.788338 8.124677 7.982697 8.086290 8.024937 30 C 6.478048 6.914643 6.868613 6.946155 6.785689 31 C 10.000043 10.285124 10.206706 10.434550 10.433782 32 H 5.545679 6.157743 6.828614 6.428613 5.618110 33 H 5.553934 6.156162 6.029427 4.912718 3.902473 34 H 1.082992 2.110124 3.400655 3.841401 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381913 3.705902 2.727289 37 H 5.538368 6.341831 7.176461 7.585400 7.140463 38 H 7.186276 7.809754 8.357251 8.746113 8.445505 39 H 9.207752 9.656198 9.958827 10.339650 10.193553 40 H 8.290129 8.542180 8.220078 8.236986 8.247834 41 H 5.937999 6.355161 6.159811 6.095596 5.929622 42 H 4.315862 5.255300 5.274307 4.259283 2.957972 43 H 4.670350 5.864529 6.283187 5.523827 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539842 1.475220 0.000000 26 C 6.100763 4.723295 3.020357 2.507293 1.401414 27 C 7.285572 5.975172 4.404368 3.778523 2.422130 28 C 7.450722 6.306157 5.207657 4.267522 2.792413 29 C 6.488375 5.517933 4.955661 3.765173 2.422315 30 C 5.126480 4.131559 3.774694 2.485959 1.400768 31 C 8.831540 7.726781 6.621467 5.705474 4.230376 32 H 6.297632 7.325569 9.051968 9.463348 10.891970 33 H 5.004936 6.456844 8.791465 8.601509 9.775706 34 H 2.958616 3.054624 4.257741 4.665081 6.008798 35 H 4.881457 5.285991 6.701806 6.299231 7.006564 36 H 1.085500 2.132662 4.487574 3.914678 4.948965 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297999 4.843434 2.718707 2.735254 2.162814 39 H 8.230946 6.870039 5.065434 4.654237 3.406310 40 H 6.949549 6.155359 5.899270 4.635134 3.406676 41 H 4.469089 3.733142 4.042996 2.677173 2.147307 42 H 2.751395 4.143582 6.477047 6.201657 7.348375 43 H 3.087502 4.117196 6.093032 6.141311 7.420393 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721605 2.455546 1.437964 2.455475 3.722582 32 H 11.915382 13.234798 13.615343 12.741317 11.366258 33 H 11.059129 12.181238 12.161595 11.016050 9.766802 34 H 6.927178 8.206832 8.663633 7.960995 6.633944 35 H 8.110543 8.966435 8.854948 7.865146 6.878459 36 H 6.272562 7.336756 7.316365 6.227193 4.935565 37 H 2.908947 4.244450 5.283741 5.315018 4.317028 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614897 9.729811 9.748701 8.658158 7.388898 43 H 8.522225 9.738180 9.983095 9.070127 7.753267 31 32 33 34 35 31 C 0.000000 32 H 15.027804 0.000000 33 H 13.451917 4.168890 0.000000 34 H 10.059757 5.528438 6.130687 0.000000 35 H 9.979539 7.858356 7.020308 4.186048 0.000000 36 H 8.635560 6.863317 4.858879 3.969628 5.129968 37 H 6.625991 9.746440 9.768511 4.952066 7.499002 38 H 4.586306 11.770610 11.274538 6.811264 8.469487 39 H 2.674192 14.048490 13.162282 8.984367 9.874858 40 H 2.674183 13.215444 11.196625 8.582949 8.040446 41 H 4.599892 10.737916 8.881063 6.244590 6.212834 42 H 11.057336 5.194254 2.568147 4.799899 6.247832 43 H 11.345563 4.809571 3.514779 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625608 2.241460 0.000000 39 H 8.337745 4.694556 2.459381 0.000000 40 H 6.546623 6.338033 4.959174 4.301958 0.000000 41 H 4.127735 4.792347 4.296570 4.958215 2.482336 42 H 2.485848 7.482594 8.848772 10.700288 8.921476 43 H 3.241834 6.968933 8.558055 10.611095 9.505118 41 42 43 41 H 0.000000 42 H 6.566580 0.000000 43 H 7.119045 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277578 0.0637770 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3790510442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000023 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2296 1638. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2218 164. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000112 -0.000000177 -0.000001092 2 9 0.000000118 0.000001432 -0.000000088 3 9 0.000000187 0.000001260 0.000001021 4 8 0.000000007 0.000000953 -0.000000896 5 1 0.000000129 0.000001280 -0.000000855 6 7 0.000000429 0.000002540 -0.000000002 7 7 0.000000230 0.000001972 -0.000000576 8 7 0.000000222 0.000001682 -0.000000060 9 7 -0.000000061 -0.000000777 -0.000000015 10 7 -0.000000425 -0.000003745 0.000000643 11 6 0.000000274 0.000002414 -0.000000405 12 6 0.000000281 0.000001939 0.000000424 13 6 0.000000057 0.000001019 0.000000024 14 6 0.000000160 0.000000658 -0.000000220 15 6 0.000000212 0.000000812 0.000000317 16 6 0.000000086 0.000001072 -0.000000088 17 6 0.000000300 0.000001281 0.000000265 18 6 0.000000167 0.000001256 0.000000849 19 6 0.000000185 0.000001217 0.000001051 20 6 0.000000368 0.000001190 0.000000863 21 6 -0.000000046 0.000000271 -0.000000006 22 6 -0.000000085 -0.000000156 -0.000000324 23 6 -0.000000201 -0.000000716 -0.000000968 24 6 -0.000000190 -0.000001087 -0.000000344 25 6 -0.000000238 -0.000001638 -0.000000144 26 6 -0.000000228 -0.000002022 -0.000000684 27 6 -0.000000365 -0.000002673 -0.000000328 28 6 -0.000000342 -0.000002822 0.000000101 29 6 -0.000000222 -0.000002186 0.000000547 30 6 -0.000000280 -0.000001827 0.000000343 31 6 -0.000000513 -0.000003137 0.000000742 32 1 0.000000359 0.000002843 -0.000000745 33 1 0.000000287 0.000001856 0.000000781 34 1 0.000000117 0.000001038 -0.000000609 35 1 0.000000265 0.000001134 0.000001121 36 1 0.000000056 0.000000037 0.000000445 37 1 -0.000000235 -0.000001049 -0.000001394 38 1 -0.000000304 -0.000001947 -0.000001043 39 1 -0.000000410 -0.000002909 -0.000000631 40 1 -0.000000283 -0.000002403 0.000001119 41 1 -0.000000196 -0.000001459 0.000000740 42 1 0.000000132 0.000000811 0.000000455 43 1 0.000000107 0.000000763 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003745 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000064 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 31 57 58 59 60 67 DE= 1.82D-12 DEPred=-4.76D-12 R=-3.82D-01 Trust test=-3.82D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00023 0.00174 0.00263 0.00388 0.00781 Eigenvalues --- 0.01049 0.01491 0.01584 0.01655 0.01767 Eigenvalues --- 0.01816 0.01917 0.01932 0.02024 0.02085 Eigenvalues --- 0.02102 0.02145 0.02154 0.02171 0.02193 Eigenvalues --- 0.02205 0.02222 0.02241 0.02273 0.02354 Eigenvalues --- 0.02448 0.02532 0.02561 0.02629 0.02728 Eigenvalues --- 0.02861 0.03263 0.04264 0.05157 0.05612 Eigenvalues --- 0.05806 0.05890 0.06680 0.06759 0.07376 Eigenvalues --- 0.08131 0.08520 0.09017 0.09991 0.12403 Eigenvalues --- 0.12944 0.14074 0.15296 0.15882 0.15974 Eigenvalues --- 0.16002 0.16008 0.16031 0.16070 0.16170 Eigenvalues --- 0.16401 0.16860 0.18086 0.19531 0.20895 Eigenvalues --- 0.21983 0.22211 0.22688 0.22960 0.23678 Eigenvalues --- 0.23901 0.24122 0.24533 0.24684 0.25003 Eigenvalues --- 0.25461 0.26116 0.27647 0.28048 0.28587 Eigenvalues --- 0.29232 0.29851 0.30779 0.32121 0.32459 Eigenvalues --- 0.32817 0.33610 0.34294 0.34860 0.34977 Eigenvalues --- 0.35109 0.35269 0.35303 0.35333 0.35429 Eigenvalues --- 0.35486 0.35565 0.35663 0.35687 0.35962 Eigenvalues --- 0.36061 0.36211 0.38604 0.39714 0.42052 Eigenvalues --- 0.42504 0.43715 0.45765 0.45830 0.46444 Eigenvalues --- 0.46694 0.47048 0.47885 0.49141 0.49634 Eigenvalues --- 0.50560 0.51775 0.52234 0.52725 0.53901 Eigenvalues --- 0.55171 0.55739 0.57210 0.59044 0.60380 Eigenvalues --- 0.64612 0.67592 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.04093567D-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: 0.14360 0.85640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 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 0.000039 0.000004 NO Predicted change in Energy=-1.342103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645090 5.301660 7.296110 2 9 0 -1.111911 7.922372 3.842287 3 9 0 3.888821 9.620150 3.882902 4 8 0 3.114673 5.624692 4.903604 5 1 0 3.256984 5.387651 3.965561 6 7 0 5.257070 7.456348 0.950453 7 7 0 4.350007 6.052609 2.458239 8 7 0 4.951469 7.088122 3.082327 9 7 0 2.053990 7.542747 8.479279 10 7 0 -0.390153 9.412777 15.447105 11 6 0 4.556523 6.319387 1.181209 12 6 0 5.483782 7.914228 2.169975 13 6 0 4.939317 7.173531 4.534701 14 6 0 3.539407 6.927145 5.063155 15 6 0 2.419403 8.005661 4.927125 16 6 0 1.063405 7.509833 4.594748 17 6 0 0.117134 8.360880 4.154704 18 6 0 0.345908 9.792180 4.256734 19 6 0 1.633620 10.180307 4.202809 20 6 0 2.659047 9.344712 4.365060 21 6 0 3.074991 7.578032 6.296454 22 6 0 2.295467 6.918111 7.364540 23 6 0 1.007607 5.523165 8.871712 24 6 0 1.323187 6.765219 9.351002 25 6 0 0.953168 7.318333 10.667598 26 6 0 0.298582 6.535054 11.627781 27 6 0 -0.050155 7.068861 12.857991 28 6 0 0.258127 8.404352 13.144501 29 6 0 0.915194 9.196497 12.196868 30 6 0 1.258256 8.651975 10.968385 31 6 0 -0.101000 8.962896 14.419960 32 1 0 4.188783 5.671927 0.398443 33 1 0 6.011312 8.818214 2.437784 34 1 0 0.834135 6.459029 4.721709 35 1 0 -0.485290 10.428242 4.555969 36 1 0 3.702279 8.371922 6.689594 37 1 0 0.442950 4.734783 9.347396 38 1 0 0.061544 5.497316 11.420370 39 1 0 -0.556227 6.459243 13.597894 40 1 0 1.151700 10.229596 12.425601 41 1 0 1.766615 9.256028 10.226501 42 1 0 5.325769 8.148549 4.820421 43 1 0 5.584422 6.391667 4.944440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137906 0.000000 3 F 5.944214 5.281233 0.000000 4 O 2.826324 4.926433 4.195810 0.000000 5 H 3.701101 5.052450 4.280198 0.977940 0.000000 6 N 7.612913 7.010265 3.892737 4.855125 4.167820 7 N 5.593344 5.936679 3.869071 2.772901 1.977091 8 N 5.646198 6.167503 2.860298 2.971952 2.557926 9 N 2.567014 5.627498 5.367391 4.193976 5.144442 10 N 9.353193 11.722373 12.332210 11.738773 12.701539 11 C 6.848666 6.463903 4.317408 4.051884 3.210849 12 C 6.916526 6.804401 2.896237 4.281050 3.816589 13 C 4.688413 6.136576 2.741227 2.421635 2.518637 14 C 3.349138 4.910780 2.960974 1.379217 1.911679 15 C 3.677400 3.695131 2.419951 2.480517 2.912064 16 C 3.537194 2.338458 3.597658 2.803007 3.116299 17 C 4.643480 1.341807 3.985632 4.127083 4.328339 18 C 5.575881 2.406904 3.566732 5.045043 5.287628 19 C 5.776664 3.572981 2.345644 4.841308 5.065683 20 C 5.095628 4.064046 1.349329 3.786314 4.021872 21 C 2.868065 4.865353 3.264628 2.399405 3.203740 22 C 1.743728 5.002503 4.686320 2.898315 3.849659 23 C 1.714051 5.961851 7.069293 4.493986 5.398923 24 C 2.543267 6.133078 6.680810 4.928445 5.885595 25 C 3.989068 7.156415 7.742643 6.384681 7.345230 26 C 4.700821 8.032935 9.076937 7.346678 8.293267 27 C 6.077119 9.118043 10.128022 8.681821 9.635296 28 C 6.764174 9.414908 10.021842 9.154165 10.116648 29 C 6.302376 8.690890 8.839908 8.413513 9.367268 30 C 4.985966 7.545282 7.619797 7.027965 7.980618 31 C 8.197727 10.676694 11.286286 10.585140 11.547852 32 H 7.361065 6.709838 5.274457 4.631676 3.697755 33 H 7.418448 7.315427 2.690062 4.966827 4.657165 34 H 2.936782 2.588793 4.475197 2.435171 2.754960 35 H 6.191020 2.679810 4.498764 6.012876 6.305612 36 H 3.745184 5.611210 3.077400 3.329011 4.065036 37 H 2.444231 6.548628 8.099477 5.260924 6.108123 38 H 4.422152 8.042713 9.405277 7.197643 8.111538 39 H 6.774827 9.880354 11.141403 9.474316 10.414928 40 H 7.130194 9.171722 8.991160 9.035421 9.972408 41 H 4.923311 7.129007 6.699074 6.583092 7.508989 42 H 5.270788 6.515492 2.260392 3.356445 3.554323 43 H 4.715592 6.956916 3.798029 2.586422 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184919 1.350382 0.000000 9 N 8.182322 6.614011 6.142406 0.000000 10 N 15.680295 14.229213 13.668382 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811601 15.412801 12 C 1.322227 2.198674 1.340968 7.190883 14.595580 13 C 3.609402 2.432169 1.454933 4.901135 12.349009 14 C 4.488289 2.864869 2.437932 3.775623 11.377443 15 C 4.916097 3.692837 3.264432 3.600780 10.979233 16 C 5.556130 4.182097 4.193126 4.008980 11.113400 17 C 6.124079 5.111098 5.112798 4.808607 11.352627 18 C 6.364520 5.766436 5.468304 5.080096 11.220968 19 C 5.579172 5.240246 4.671746 5.041987 11.450719 20 C 4.687770 4.163323 3.463062 4.532104 11.494084 21 C 5.775466 4.322555 3.753904 2.410065 9.955296 22 C 7.085287 5.389065 5.041884 1.300433 8.874896 23 C 9.194644 7.251523 7.177751 2.308167 7.766505 24 C 9.301737 7.561722 7.250171 1.377869 6.863495 25 C 10.628524 8.974083 8.577630 2.459860 5.388403 26 C 11.808502 10.036299 9.745769 3.742989 4.831447 27 C 13.042478 11.337947 10.980902 4.881097 3.508996 28 C 13.212984 11.682054 11.180665 5.072651 2.595991 29 C 12.180388 10.794577 10.188799 4.225188 3.509237 30 C 10.852603 9.420097 8.847337 2.838878 4.832701 31 C 14.574162 13.090608 12.553252 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564883 16.168575 33 H 2.153070 3.226286 2.128831 7.333953 14.511191 34 H 5.897404 4.201171 4.476134 4.096562 11.191855 35 H 7.403148 6.850309 6.548769 5.492393 10.938787 36 H 6.016094 4.868587 4.027529 2.570478 9.722416 37 H 10.054418 8.028839 8.069451 3.351677 7.732020 38 H 11.851180 9.950833 9.796173 4.099226 5.634666 39 H 13.955157 12.179015 11.887277 5.847003 3.488627 40 H 12.498959 11.270524 10.564273 4.858677 3.489124 41 H 10.073092 8.791002 8.116793 2.463879 5.650745 42 H 3.931986 3.305296 2.070163 4.945581 12.132454 43 H 4.146400 2.796415 2.086418 5.126795 12.455064 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058744 3.622902 1.516482 0.000000 15 C 4.630625 4.123185 2.682611 1.560804 0.000000 16 C 5.027056 5.057944 3.890938 2.586410 1.481571 17 C 5.719925 5.739300 4.980727 3.820057 2.454232 18 C 6.264856 5.854828 5.294713 4.365452 2.817881 19 C 5.707901 4.908286 4.480902 3.867206 2.423051 20 C 4.784341 3.852767 3.153162 2.665896 1.471870 21 C 5.472190 4.789900 2.596749 1.469818 1.577252 22 C 6.610932 6.175849 3.881129 2.616073 2.671913 23 C 8.507209 8.406343 6.082081 4.783960 4.869879 24 C 8.797656 8.378420 6.036544 4.829439 4.723460 25 C 10.196747 9.648376 7.315926 6.184775 5.964503 26 C 11.283060 10.873754 8.500344 7.331507 7.180485 27 C 12.574992 12.065355 9.704789 8.582803 8.359124 28 C 12.881912 12.165029 9.877101 8.846304 8.506195 29 C 11.953317 11.093007 8.887900 7.932611 7.518637 30 C 10.588123 9.788328 7.558327 6.561283 6.185694 31 C 14.280938 13.503764 11.239438 10.244347 9.868265 32 H 1.080351 3.137398 4.463938 4.874095 5.393141 33 H 3.152702 1.080370 2.872493 4.071735 4.445095 34 H 5.139145 5.499834 4.171091 2.766625 2.224262 35 H 7.327453 6.902395 6.326132 5.358461 3.800513 36 H 5.940113 4.879569 2.758617 2.181562 2.210479 37 H 9.280036 9.329214 7.023307 5.722693 5.843270 38 H 11.212541 10.991449 8.603186 7.386077 7.349390 39 H 13.428844 13.007538 10.623214 9.478129 9.296668 40 H 12.382201 11.371268 9.271023 8.415042 7.923390 41 H 9.910841 8.973593 6.841010 5.935203 5.483880 42 H 4.145050 2.665472 1.087033 2.177576 2.911832 43 H 3.901757 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758658 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358511 1.332684 0.000000 21 C 2.635704 3.734817 4.063348 3.637683 2.650368 22 C 3.088666 4.138812 4.660419 4.590916 3.875237 23 C 4.716183 5.576355 6.321420 6.624162 6.135257 24 C 4.821191 5.567963 6.005758 6.185716 5.770435 25 C 6.076868 6.648582 6.898395 7.102634 6.836535 26 C 7.141337 7.695027 8.058749 8.378568 8.137142 27 C 8.349590 8.800256 9.030778 9.350314 9.200497 28 C 8.634056 8.991008 8.995898 9.219537 9.150261 29 C 7.788391 8.124750 7.982772 8.086347 8.024974 30 C 6.478094 6.914705 6.868676 6.946202 6.785720 31 C 10.000101 10.285207 10.206792 10.434614 10.433822 32 H 5.545707 6.157782 6.828658 6.428650 5.618139 33 H 5.553930 6.156159 6.029426 4.912717 3.902470 34 H 1.082992 2.110123 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331267 36 H 3.477820 4.390792 4.381913 3.705901 2.727290 37 H 5.538368 6.341828 7.176455 7.585394 7.140462 38 H 7.186311 7.809802 8.357297 8.746144 8.445524 39 H 9.207800 9.656267 9.958895 10.339700 10.193583 40 H 8.290185 8.542257 8.220159 8.237050 8.247874 41 H 5.938043 6.355218 6.159869 6.095642 5.929653 42 H 4.315859 5.255297 5.274304 4.259278 2.957967 43 H 4.670351 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100762 4.723294 3.020356 2.507292 1.401413 27 C 7.285572 5.975171 4.404368 3.778523 2.422130 28 C 7.450723 6.306158 5.207656 4.267522 2.792412 29 C 6.488377 5.517934 4.955660 3.765173 2.422315 30 C 5.126482 4.131561 3.774694 2.485959 1.400768 31 C 8.831541 7.726782 6.621466 5.705474 4.230376 32 H 6.297643 7.325580 9.051977 9.463363 10.891988 33 H 5.004934 6.456842 8.791464 8.601505 9.775699 34 H 2.958619 3.054636 4.257753 4.665113 6.008841 35 H 4.881453 5.285991 6.701803 6.299259 7.006618 36 H 1.085500 2.132660 4.487573 3.914673 4.948957 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297997 4.843432 2.718706 2.735253 2.162814 39 H 8.230945 6.870039 5.065434 4.654236 3.406310 40 H 6.949552 6.155362 5.899269 4.635135 3.406676 41 H 4.469093 3.733145 4.042996 2.677174 2.147307 42 H 2.751393 4.143579 6.477045 6.201647 7.348359 43 H 3.087499 4.117189 6.093029 6.141291 7.420362 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915397 13.234816 13.615366 12.741343 11.366281 33 H 11.059120 12.181228 12.161587 11.016045 9.766797 34 H 6.927223 8.206884 8.663688 7.961049 6.633992 35 H 8.110604 8.966513 8.855038 7.865233 6.878529 36 H 6.272553 7.336746 7.316356 6.227185 4.935558 37 H 2.908947 4.244449 5.283739 5.315016 4.317027 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614878 9.729790 9.748679 8.658137 7.388881 43 H 8.522189 9.738138 9.983052 9.070087 7.753233 31 32 33 34 35 31 C 0.000000 32 H 15.027829 0.000000 33 H 13.451908 4.168890 0.000000 34 H 10.059816 5.528456 6.130679 0.000000 35 H 9.979641 7.858403 7.020308 4.186048 0.000000 36 H 8.635551 6.863326 4.858878 3.969632 5.129964 37 H 6.625989 9.746448 9.768511 4.952073 7.498991 38 H 4.586307 11.770619 11.274527 6.811303 8.469538 39 H 2.674192 14.048505 13.162271 8.984418 9.874938 40 H 2.674183 13.215473 11.196620 8.583005 8.040541 41 H 4.599892 10.737942 8.881061 6.244635 6.212898 42 H 11.057311 5.194255 2.568147 4.799896 6.247827 43 H 11.345516 4.809566 3.514781 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625599 2.241462 0.000000 39 H 8.337735 4.694556 2.459381 0.000000 40 H 6.546616 6.338031 4.959174 4.301958 0.000000 41 H 4.127730 4.792346 4.296570 4.958215 2.482336 42 H 2.485844 7.482594 8.848753 10.700265 8.921455 43 H 3.241826 6.968933 8.558021 10.611051 9.505077 41 42 43 41 H 0.000000 42 H 6.566566 0.000000 43 H 7.119016 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277558 0.0637767 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3771340893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000056 0.000029 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2058 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2470 2413. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000065 -0.000000115 -0.000001009 2 9 0.000000234 0.000001487 -0.000000033 3 9 0.000000251 0.000001325 0.000001043 4 8 0.000000080 0.000000779 -0.000000799 5 1 0.000000095 0.000001259 -0.000000953 6 7 0.000000275 0.000002548 0.000000222 7 7 0.000000222 0.000001888 -0.000000502 8 7 0.000000138 0.000001570 -0.000000116 9 7 -0.000000141 -0.000000661 -0.000000095 10 7 -0.000000485 -0.000003720 0.000000602 11 6 0.000000328 0.000002505 -0.000000424 12 6 0.000000376 0.000002035 0.000000373 13 6 0.000000195 0.000000910 -0.000000028 14 6 0.000000057 0.000000920 -0.000000228 15 6 0.000000068 0.000000966 0.000000070 16 6 0.000000167 0.000001075 -0.000000103 17 6 0.000000149 0.000001348 0.000000203 18 6 0.000000247 0.000001133 0.000000915 19 6 0.000000420 0.000001222 0.000001193 20 6 0.000000045 0.000001070 0.000000663 21 6 0.000000104 0.000000180 0.000000184 22 6 0.000000006 -0.000000216 -0.000000268 23 6 -0.000000187 -0.000000920 -0.000000968 24 6 -0.000000170 -0.000001048 -0.000000455 25 6 -0.000000239 -0.000001611 -0.000000210 26 6 -0.000000345 -0.000002048 -0.000000547 27 6 -0.000000390 -0.000002646 -0.000000413 28 6 -0.000000336 -0.000002724 0.000000227 29 6 -0.000000260 -0.000002311 0.000000593 30 6 -0.000000182 -0.000001810 0.000000420 31 6 -0.000000404 -0.000003243 0.000000589 32 1 0.000000305 0.000002840 -0.000000727 33 1 0.000000331 0.000001893 0.000000778 34 1 0.000000082 0.000000986 -0.000000558 35 1 0.000000209 0.000001164 0.000001083 36 1 0.000000029 0.000000063 0.000000422 37 1 -0.000000252 -0.000001029 -0.000001369 38 1 -0.000000340 -0.000001939 -0.000001052 39 1 -0.000000450 -0.000002886 -0.000000665 40 1 -0.000000256 -0.000002408 0.000001117 41 1 -0.000000143 -0.000001451 0.000000709 42 1 0.000000163 0.000000850 0.000000433 43 1 0.000000071 0.000000771 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000041 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 31 57 58 59 60 68 DE= -8.64D-12 DEPred=-1.34D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 0.00174 0.00270 0.00351 0.00783 Eigenvalues --- 0.01184 0.01496 0.01587 0.01609 0.01758 Eigenvalues --- 0.01814 0.01923 0.01967 0.02018 0.02088 Eigenvalues --- 0.02104 0.02149 0.02166 0.02175 0.02193 Eigenvalues --- 0.02206 0.02223 0.02252 0.02269 0.02366 Eigenvalues --- 0.02457 0.02532 0.02566 0.02635 0.02762 Eigenvalues --- 0.02854 0.03337 0.04324 0.05173 0.05702 Eigenvalues --- 0.05817 0.05953 0.06696 0.06753 0.07394 Eigenvalues --- 0.08080 0.08406 0.09159 0.10287 0.12499 Eigenvalues --- 0.13213 0.14496 0.15421 0.15881 0.15986 Eigenvalues --- 0.16002 0.16009 0.16035 0.16063 0.16171 Eigenvalues --- 0.16425 0.16853 0.18082 0.19666 0.20873 Eigenvalues --- 0.22000 0.22252 0.22824 0.22930 0.23855 Eigenvalues --- 0.23978 0.24144 0.24549 0.24703 0.25027 Eigenvalues --- 0.25583 0.26103 0.27647 0.28397 0.28929 Eigenvalues --- 0.29846 0.30168 0.30824 0.32180 0.32488 Eigenvalues --- 0.33348 0.34134 0.34334 0.34901 0.34986 Eigenvalues --- 0.35114 0.35273 0.35292 0.35331 0.35430 Eigenvalues --- 0.35479 0.35570 0.35674 0.35691 0.35968 Eigenvalues --- 0.36202 0.36396 0.38601 0.39864 0.42054 Eigenvalues --- 0.42507 0.43709 0.45736 0.45815 0.46463 Eigenvalues --- 0.46856 0.47171 0.47991 0.49320 0.50162 Eigenvalues --- 0.50953 0.51858 0.52271 0.52833 0.54014 Eigenvalues --- 0.55180 0.56637 0.57265 0.58997 0.61297 Eigenvalues --- 0.64623 0.67595 1.29798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.63909783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88899 0.11101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74943 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0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 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 0.000029 0.000004 NO Predicted change in Energy=-8.383425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645135 5.301637 7.296126 2 9 0 -1.111906 7.922389 3.842331 3 9 0 3.888838 9.620145 3.882917 4 8 0 3.114677 5.624684 4.903601 5 1 0 3.256973 5.387650 3.965554 6 7 0 5.257037 7.456363 0.950440 7 7 0 4.349975 6.052621 2.458222 8 7 0 4.951460 7.088119 3.082314 9 7 0 2.054003 7.542739 8.479280 10 7 0 -0.390213 9.412803 15.447070 11 6 0 4.556477 6.319409 1.181193 12 6 0 5.483772 7.914228 2.169963 13 6 0 4.939324 7.173516 4.534688 14 6 0 3.539419 6.927134 5.063155 15 6 0 2.419418 8.005657 4.927137 16 6 0 1.063415 7.509836 4.594772 17 6 0 0.117145 8.360890 4.154737 18 6 0 0.345928 9.792188 4.256769 19 6 0 1.633641 10.180311 4.202836 20 6 0 2.659064 9.344708 4.365077 21 6 0 3.075016 7.578018 6.296460 22 6 0 2.295494 6.918096 7.364547 23 6 0 1.007643 5.523147 8.871724 24 6 0 1.323205 6.765209 9.351005 25 6 0 0.953171 7.318330 10.667594 26 6 0 0.298591 6.535051 11.627781 27 6 0 -0.050161 7.068864 12.857983 28 6 0 0.258099 8.404363 13.144482 29 6 0 0.915160 9.196509 12.196845 30 6 0 1.258237 8.651979 10.968369 31 6 0 -0.101045 8.962916 14.419932 32 1 0 4.188717 5.671963 0.398425 33 1 0 6.011317 8.818204 2.437774 34 1 0 0.834140 6.459034 4.721735 35 1 0 -0.485266 10.428253 4.556009 36 1 0 3.702310 8.371904 6.689598 37 1 0 0.442992 4.734762 9.347410 38 1 0 0.061569 5.497307 11.420379 39 1 0 -0.556229 6.459247 13.597890 40 1 0 1.151649 10.229613 12.425568 41 1 0 1.766592 9.256033 10.226482 42 1 0 5.325787 8.148529 4.820412 43 1 0 5.584429 6.391644 4.944414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137928 0.000000 3 F 5.944216 5.281236 0.000000 4 O 2.826320 4.926433 4.195810 0.000000 5 H 3.701098 5.052443 4.280197 0.977940 0.000000 6 N 7.612911 7.010253 3.892729 4.855125 4.167822 7 N 5.593339 5.936660 3.869060 2.772899 1.977091 8 N 5.646194 6.167498 2.860294 2.971952 2.557928 9 N 2.567014 5.627469 5.367381 4.193977 5.144440 10 N 9.353193 11.722292 12.332190 11.738775 12.701537 11 C 6.848663 6.463882 4.317396 4.051883 3.210849 12 C 6.916524 6.804399 2.896235 4.281051 3.816592 13 C 4.688406 6.136575 2.741226 2.421635 2.518638 14 C 3.349136 4.910780 2.960973 1.379217 1.911678 15 C 3.677409 3.695130 2.419951 2.480518 2.912061 16 C 3.537210 2.338458 3.597660 2.803008 3.116293 17 C 4.643501 1.341807 3.985633 4.127083 4.328332 18 C 5.575901 2.406903 3.566732 5.045042 5.287621 19 C 5.776680 3.572982 2.345644 4.841309 5.065679 20 C 5.095637 4.064045 1.349328 3.786314 4.021868 21 C 2.868065 4.865352 3.264625 2.399405 3.203739 22 C 1.743728 5.002497 4.686316 2.898315 3.849657 23 C 1.714051 5.961848 7.069290 4.493985 5.398921 24 C 2.543267 6.133051 6.680802 4.928445 5.885593 25 C 3.989067 7.156370 7.742631 6.384681 7.345228 26 C 4.700821 8.032897 9.076926 7.346679 8.293267 27 C 6.077119 9.117992 10.128009 8.681823 9.635295 28 C 6.764173 9.414840 10.021825 9.154167 10.116646 29 C 6.302375 8.690815 8.839888 8.413514 9.367264 30 C 4.985965 7.545217 7.619780 7.027965 7.980615 31 C 8.197727 10.676618 11.286267 10.585142 11.547850 32 H 7.361061 6.709807 5.274443 4.631674 3.697754 33 H 7.418448 7.315434 2.690068 4.966829 4.657169 34 H 2.936795 2.588793 4.475200 2.435173 2.754958 35 H 6.191045 2.679808 4.498764 6.012877 6.305606 36 H 3.745181 5.611208 3.077394 3.329011 4.065036 37 H 2.444231 6.548631 8.099475 5.260922 6.108120 38 H 4.422153 8.042691 9.405271 7.197645 8.111538 39 H 6.774828 9.880308 11.141391 9.474318 10.414928 40 H 7.130193 9.171637 8.991137 9.035422 9.972404 41 H 4.923310 7.128937 6.699054 6.583091 7.508984 42 H 5.270782 6.515494 2.260393 3.356444 3.554325 43 H 4.715580 6.956914 3.798028 2.586420 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182317 6.614006 6.142408 0.000000 10 N 15.680286 14.229208 13.668388 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811593 15.412790 12 C 1.322227 2.198675 1.340968 7.190883 14.595582 13 C 3.609401 2.432169 1.454933 4.901143 12.349027 14 C 4.488287 2.864864 2.437931 3.775624 11.377445 15 C 4.916089 3.692823 3.264427 3.600769 10.979211 16 C 5.556121 4.182081 4.193122 4.008958 11.113356 17 C 6.124065 5.111078 5.112791 4.808581 11.352564 18 C 6.364502 5.766414 5.468296 5.080073 11.220904 19 C 5.579155 5.240226 4.671738 5.041970 11.450671 20 C 4.687756 4.163306 3.463056 4.532092 11.494055 21 C 5.775461 4.322549 3.753902 2.410065 9.955295 22 C 7.085283 5.389059 5.041883 1.300433 8.874895 23 C 9.194640 7.251519 7.177750 2.308167 7.766505 24 C 9.301732 7.561717 7.250172 1.377869 6.863495 25 C 10.628518 8.974078 8.577633 2.459860 5.388403 26 C 11.808497 10.036297 9.745772 3.742989 4.831447 27 C 13.042473 11.337944 10.980906 4.881097 3.508996 28 C 13.212976 11.682050 11.180669 5.072650 2.595992 29 C 12.180379 10.794571 10.188803 4.225187 3.509237 30 C 10.852595 9.420091 8.847340 2.838877 4.832701 31 C 14.574154 13.090604 12.553257 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564871 16.168556 33 H 2.153070 3.226287 2.128831 7.333957 14.511200 34 H 5.897402 4.201162 4.476134 4.096538 11.191809 35 H 7.403128 6.850286 6.548760 5.492370 10.938710 36 H 6.016089 4.868582 4.027528 2.570484 9.722424 37 H 10.054415 8.028834 8.069449 3.351678 7.732020 38 H 11.851178 9.950832 9.796175 4.099226 5.634666 39 H 13.955153 12.179014 11.887281 5.847002 3.488627 40 H 12.498948 11.270517 10.564277 4.858676 3.489125 41 H 10.073082 8.790994 8.116796 2.463879 5.650745 42 H 3.931985 3.305296 2.070163 4.945590 12.132473 43 H 4.146401 2.796419 2.086419 5.126812 12.455101 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058740 3.622902 1.516482 0.000000 15 C 4.630611 4.123183 2.682611 1.560805 0.000000 16 C 5.027040 5.057943 3.890938 2.586410 1.481570 17 C 5.719902 5.739296 4.980726 3.820056 2.454232 18 C 6.264829 5.854822 5.294712 4.365452 2.817880 19 C 5.707877 4.908280 4.480902 3.867208 2.423052 20 C 4.784321 3.852762 3.153162 2.665896 1.471870 21 C 5.472183 4.789898 2.596750 1.469817 1.577253 22 C 6.610926 6.175848 3.881131 2.616073 2.671911 23 C 8.507204 8.406343 6.082081 4.783959 4.869879 24 C 8.797648 8.378420 6.036550 4.829439 4.723452 25 C 10.196738 9.648377 7.315936 6.184776 5.964490 26 C 11.283053 10.873755 8.500353 7.331508 7.180474 27 C 12.574984 12.065357 9.704801 8.582804 8.359110 28 C 12.881901 12.165030 9.877115 8.846305 8.506175 29 C 11.953304 11.093008 8.887916 7.932612 7.518615 30 C 10.588111 9.788329 7.558341 6.561283 6.185674 31 C 14.280927 13.503766 11.239454 10.244348 9.868244 32 H 1.080351 3.137398 4.463938 4.874089 5.393123 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139138 5.499838 4.171093 2.766626 2.224262 35 H 7.327425 6.902387 6.326132 5.358462 3.800513 36 H 5.940107 4.879568 2.758619 2.181562 2.210479 37 H 9.280031 9.329213 7.023306 5.722692 5.843272 38 H 11.212537 10.991451 8.603192 7.386078 7.349385 39 H 13.428838 13.007540 10.623225 9.478130 9.296655 40 H 12.382186 11.371269 9.271042 8.415043 7.923363 41 H 9.910827 8.973593 6.841026 5.935203 5.483856 42 H 4.145049 2.665471 1.087033 2.177577 2.911835 43 H 3.901761 3.166381 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734818 4.063350 3.637685 2.650368 22 C 3.088661 4.138808 4.660418 4.590916 3.875235 23 C 4.716180 5.576354 6.321423 6.624165 6.135257 24 C 4.821173 5.567941 6.005740 6.185704 5.770425 25 C 6.076840 6.648546 6.898362 7.102610 6.836519 26 C 7.141314 7.694997 8.058722 8.378549 8.137129 27 C 8.349560 8.800216 9.030740 9.350287 9.200479 28 C 8.634017 8.990955 8.995844 9.219498 9.150237 29 C 7.788347 8.124689 7.982710 8.086301 8.024946 30 C 6.478054 6.914651 6.868622 6.946163 6.785695 31 C 10.000059 10.285148 10.206732 10.434570 10.433795 32 H 5.545685 6.157752 6.828623 6.428620 5.618116 33 H 5.553936 6.156165 6.029430 4.912721 3.902474 34 H 1.082992 2.110124 3.400655 3.841401 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381913 3.705902 2.727289 37 H 5.538369 6.341832 7.176462 7.585400 7.140464 38 H 7.186298 7.809785 8.357283 8.746135 8.445517 39 H 9.207774 9.656231 9.958861 10.339676 10.193568 40 H 8.290135 8.542188 8.220086 8.236995 8.247841 41 H 5.937998 6.355159 6.159808 6.095596 5.929624 42 H 4.315861 5.255299 5.274306 4.259282 2.957970 43 H 4.670350 5.864529 6.283187 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100762 4.723294 3.020357 2.507292 1.401413 27 C 7.285571 5.975171 4.404368 3.778523 2.422130 28 C 7.450722 6.306157 5.207656 4.267522 2.792412 29 C 6.488376 5.517933 4.955660 3.765173 2.422315 30 C 5.126481 4.131560 3.774693 2.485959 1.400768 31 C 8.831540 7.726782 6.621467 5.705474 4.230376 32 H 6.297634 7.325571 9.051970 9.463352 10.891974 33 H 5.004936 6.456844 8.791465 8.601508 9.775704 34 H 2.958616 3.054627 4.257745 4.665090 6.008809 35 H 4.881457 5.285992 6.701809 6.299242 7.006582 36 H 1.085500 2.132661 4.487574 3.914677 4.948963 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297997 4.843433 2.718707 2.735253 2.162814 39 H 8.230945 6.870039 5.065434 4.654236 3.406310 40 H 6.949551 6.155361 5.899269 4.635134 3.406676 41 H 4.469092 3.733143 4.042995 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201653 7.348370 43 H 3.087501 4.117194 6.093030 6.141305 7.420383 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915386 13.234803 13.615349 12.741323 11.366263 33 H 11.059125 12.181234 12.161594 11.016052 9.766804 34 H 6.927196 8.206851 8.663647 7.961004 6.633951 35 H 8.110574 8.966470 8.854976 7.865161 6.878468 36 H 6.272558 7.336752 7.316363 6.227194 4.935566 37 H 2.908948 4.244449 5.283740 5.315016 4.317027 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614887 9.729802 9.748695 8.658155 7.388897 43 H 8.522208 9.738162 9.983083 9.070121 7.753263 31 32 33 34 35 31 C 0.000000 32 H 15.027811 0.000000 33 H 13.451916 4.168890 0.000000 34 H 10.059772 5.528443 6.130687 0.000000 35 H 9.979570 7.858366 7.020311 4.186048 0.000000 36 H 8.635559 6.863318 4.858879 3.969629 5.129967 37 H 6.625989 9.746443 9.768511 4.952068 7.499002 38 H 4.586307 11.770613 11.274531 6.811286 8.469524 39 H 2.674192 14.048494 13.162276 8.984389 9.874900 40 H 2.674183 13.215451 11.196628 8.582955 8.040455 41 H 4.599892 10.737921 8.881068 6.244590 6.212828 42 H 11.057329 5.194254 2.568147 4.799898 6.247831 43 H 11.345550 4.809570 3.514778 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625601 2.241463 0.000000 39 H 8.337740 4.694557 2.459381 0.000000 40 H 6.546626 6.338031 4.959174 4.301959 0.000000 41 H 4.127740 4.792345 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848759 10.700275 8.921477 43 H 3.241832 6.968932 8.558034 10.611074 9.505115 41 42 43 41 H 0.000000 42 H 6.566584 0.000000 43 H 7.119048 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277572 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3785210114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000029 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3212 1106. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000116 -0.000000092 -0.000001105 2 9 0.000000039 0.000001423 -0.000000123 3 9 0.000000206 0.000001302 0.000000993 4 8 0.000000057 0.000000936 -0.000000821 5 1 0.000000138 0.000001264 -0.000000899 6 7 0.000000418 0.000002487 0.000000184 7 7 0.000000196 0.000001793 -0.000000639 8 7 0.000000260 0.000001765 0.000000067 9 7 0.000000035 -0.000000774 -0.000000076 10 7 -0.000000397 -0.000003733 0.000000730 11 6 0.000000392 0.000002495 -0.000000493 12 6 0.000000231 0.000002047 0.000000162 13 6 0.000000032 0.000000976 0.000000098 14 6 0.000000020 0.000000843 -0.000000140 15 6 0.000000021 0.000000711 0.000000231 16 6 0.000000211 0.000001109 -0.000000062 17 6 0.000000436 0.000001193 0.000000302 18 6 0.000000031 0.000001266 0.000000818 19 6 0.000000112 0.000001433 0.000000990 20 6 0.000000536 0.000000926 0.000001052 21 6 0.000000004 0.000000236 -0.000000000 22 6 -0.000000058 -0.000000137 -0.000000389 23 6 -0.000000224 -0.000000835 -0.000001019 24 6 -0.000000205 -0.000001038 -0.000000305 25 6 -0.000000247 -0.000001649 -0.000000183 26 6 -0.000000347 -0.000002034 -0.000000591 27 6 -0.000000370 -0.000002477 -0.000000327 28 6 -0.000000347 -0.000002671 0.000000303 29 6 -0.000000272 -0.000002377 0.000000725 30 6 -0.000000227 -0.000001721 0.000000453 31 6 -0.000000424 -0.000003336 0.000000262 32 1 0.000000386 0.000002818 -0.000000704 33 1 0.000000260 0.000001848 0.000000791 34 1 0.000000117 0.000001130 -0.000000614 35 1 0.000000270 0.000001121 0.000001116 36 1 0.000000020 0.000000001 0.000000425 37 1 -0.000000262 -0.000001048 -0.000001358 38 1 -0.000000369 -0.000001944 -0.000001082 39 1 -0.000000450 -0.000002894 -0.000000685 40 1 -0.000000216 -0.000002456 0.000001117 41 1 -0.000000134 -0.000001475 0.000000722 42 1 0.000000138 0.000000809 0.000000429 43 1 0.000000098 0.000000762 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000095 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 31 57 58 59 60 69 DE= -1.27D-11 DEPred=-8.38D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00010 0.00183 0.00267 0.00326 0.00819 Eigenvalues --- 0.01254 0.01500 0.01596 0.01614 0.01758 Eigenvalues --- 0.01810 0.01918 0.01949 0.02025 0.02086 Eigenvalues --- 0.02102 0.02149 0.02169 0.02180 0.02192 Eigenvalues --- 0.02205 0.02225 0.02267 0.02283 0.02351 Eigenvalues --- 0.02476 0.02531 0.02565 0.02627 0.02768 Eigenvalues --- 0.02885 0.03373 0.04333 0.05088 0.05744 Eigenvalues --- 0.05807 0.05988 0.06696 0.06776 0.07397 Eigenvalues --- 0.07784 0.08377 0.09158 0.10439 0.12400 Eigenvalues --- 0.13146 0.14009 0.15484 0.15905 0.15976 Eigenvalues --- 0.16003 0.16009 0.16032 0.16040 0.16175 Eigenvalues --- 0.16425 0.16884 0.18084 0.19513 0.20921 Eigenvalues --- 0.22007 0.22269 0.22855 0.22895 0.23865 Eigenvalues --- 0.24010 0.24096 0.24567 0.24718 0.24970 Eigenvalues --- 0.25560 0.26031 0.27631 0.27784 0.28569 Eigenvalues --- 0.29032 0.29955 0.30803 0.32134 0.32394 Eigenvalues --- 0.32915 0.33839 0.34323 0.34837 0.34976 Eigenvalues --- 0.35103 0.35260 0.35290 0.35339 0.35432 Eigenvalues --- 0.35482 0.35568 0.35674 0.35695 0.35956 Eigenvalues --- 0.36099 0.36206 0.38638 0.39876 0.42058 Eigenvalues --- 0.42500 0.43677 0.45394 0.45817 0.46482 Eigenvalues --- 0.46830 0.47204 0.48041 0.49185 0.50172 Eigenvalues --- 0.50860 0.51786 0.52391 0.52792 0.54120 Eigenvalues --- 0.55133 0.56641 0.57879 0.59000 0.61720 Eigenvalues --- 0.64635 0.66742 1.29702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.91752110D-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: -0.40899 1.40899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 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-0.00000 0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 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 0.000037 0.000004 NO Predicted change in Energy=-6.776786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645198 5.301609 7.296147 2 9 0 -1.111901 7.922404 3.842396 3 9 0 3.888852 9.620140 3.882931 4 8 0 3.114688 5.624675 4.903598 5 1 0 3.256964 5.387649 3.965546 6 7 0 5.256991 7.456383 0.950418 7 7 0 4.349941 6.052633 2.458201 8 7 0 4.951449 7.088118 3.082293 9 7 0 2.054024 7.542729 8.479281 10 7 0 -0.390294 9.412836 15.447024 11 6 0 4.556423 6.319434 1.181171 12 6 0 5.483753 7.914231 2.169942 13 6 0 4.939336 7.173501 4.534669 14 6 0 3.539435 6.927123 5.063153 15 6 0 2.419437 8.005651 4.927154 16 6 0 1.063428 7.509837 4.594805 17 6 0 0.117157 8.360897 4.154786 18 6 0 0.345947 9.792193 4.256821 19 6 0 1.633661 10.180314 4.202876 20 6 0 2.659081 9.344704 4.365100 21 6 0 3.075050 7.578001 6.296468 22 6 0 2.295532 6.918078 7.364557 23 6 0 1.007694 5.523124 8.871739 24 6 0 1.323232 6.765196 9.351009 25 6 0 0.953176 7.318326 10.667588 26 6 0 0.298587 6.535052 11.627773 27 6 0 -0.050187 7.068875 12.857965 28 6 0 0.258062 8.404378 13.144456 29 6 0 0.915132 9.196519 12.196821 30 6 0 1.258231 8.651980 10.968356 31 6 0 -0.101106 8.962941 14.419895 32 1 0 4.188641 5.672000 0.398403 33 1 0 6.011314 8.818198 2.437753 34 1 0 0.834149 6.459036 4.721770 35 1 0 -0.485242 10.428260 4.556072 36 1 0 3.702350 8.371884 6.689603 37 1 0 0.443051 4.734736 9.347430 38 1 0 0.061573 5.497305 11.420377 39 1 0 -0.556262 6.459262 13.597870 40 1 0 1.151612 10.229627 12.425539 41 1 0 1.766593 9.256030 10.226471 42 1 0 5.325809 8.148509 4.820396 43 1 0 5.584440 6.391621 4.944379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137953 0.000000 3 F 5.944219 5.281238 0.000000 4 O 2.826316 4.926435 4.195812 0.000000 5 H 3.701094 5.052438 4.280197 0.977940 0.000000 6 N 7.612908 7.010242 3.892721 4.855126 4.167824 7 N 5.593334 5.936645 3.869052 2.772898 1.977091 8 N 5.646190 6.167495 2.860292 2.971953 2.557930 9 N 2.567015 5.627427 5.367371 4.193977 5.144438 10 N 9.353193 11.722180 12.332166 11.738777 12.701534 11 C 6.848659 6.463863 4.317385 4.051883 3.210850 12 C 6.916522 6.804396 2.896233 4.281053 3.816595 13 C 4.688399 6.136575 2.741226 2.421634 2.518639 14 C 3.349133 4.910780 2.960972 1.379217 1.911678 15 C 3.677419 3.695129 2.419950 2.480519 2.912057 16 C 3.537227 2.338458 3.597661 2.803009 3.116288 17 C 4.643523 1.341807 3.985634 4.127085 4.328326 18 C 5.575922 2.406902 3.566731 5.045043 5.287615 19 C 5.776696 3.572983 2.345644 4.841312 5.065676 20 C 5.095646 4.064045 1.349329 3.786314 4.021865 21 C 2.868065 4.865351 3.264623 2.399404 3.203738 22 C 1.743728 5.002488 4.686312 2.898314 3.849655 23 C 1.714051 5.961838 7.069287 4.493982 5.398917 24 C 2.543267 6.133010 6.680793 4.928444 5.885590 25 C 3.989068 7.156305 7.742617 6.384682 7.345225 26 C 4.700822 8.032827 9.076913 7.346682 8.293266 27 C 6.077119 9.117907 10.127992 8.681825 9.635294 28 C 6.764174 9.414745 10.021804 9.154168 10.116643 29 C 6.302375 8.690722 8.839867 8.413514 9.367260 30 C 4.985965 7.545138 7.619761 7.027965 7.980611 31 C 8.197727 10.676513 11.286244 10.585143 11.547847 32 H 7.361057 6.709780 5.274430 4.631674 3.697754 33 H 7.418446 7.315439 2.690073 4.966832 4.657172 34 H 2.936810 2.588794 4.475202 2.435175 2.754955 35 H 6.191069 2.679804 4.498764 6.012878 6.305600 36 H 3.745178 5.611206 3.077391 3.329012 4.065036 37 H 2.444231 6.548627 8.099474 5.260920 6.108116 38 H 4.422153 8.042633 9.405261 7.197648 8.111539 39 H 6.774828 9.880222 11.141375 9.474321 10.414928 40 H 7.130193 9.171538 8.991113 9.035422 9.972399 41 H 4.923310 7.128863 6.699034 6.583090 7.508978 42 H 5.270776 6.515497 2.260394 3.356444 3.554326 43 H 4.715566 6.956913 3.798029 2.586415 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182312 6.614002 6.142411 0.000000 10 N 15.680278 14.229206 13.668397 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811585 15.412777 12 C 1.322227 2.198675 1.340969 7.190884 14.595587 13 C 3.609401 2.432170 1.454933 4.901155 12.349051 14 C 4.488285 2.864861 2.437931 3.775625 11.377447 15 C 4.916079 3.692811 3.264423 3.600754 10.979181 16 C 5.556112 4.182067 4.193119 4.008930 11.113297 17 C 6.124052 5.111061 5.112786 4.808546 11.352476 18 C 6.364485 5.766395 5.468289 5.080038 11.220811 19 C 5.579140 5.240211 4.671734 5.041944 11.450602 20 C 4.687744 4.163292 3.463051 4.532074 11.494014 21 C 5.775457 4.322544 3.753901 2.410065 9.955295 22 C 7.085279 5.389055 5.041883 1.300433 8.874895 23 C 9.194636 7.251514 7.177749 2.308167 7.766505 24 C 9.301727 7.561714 7.250174 1.377869 6.863495 25 C 10.628512 8.974075 8.577638 2.459860 5.388403 26 C 11.808494 10.036296 9.745780 3.742989 4.831447 27 C 13.042468 11.337943 10.980914 4.881097 3.508996 28 C 13.212969 11.682047 11.180677 5.072650 2.595991 29 C 12.180369 10.794566 10.188809 4.225186 3.509237 30 C 10.852586 9.420085 8.847345 2.838876 4.832701 31 C 14.574146 13.090601 12.553266 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564859 16.168534 33 H 2.153070 3.226287 2.128831 7.333963 14.511212 34 H 5.897399 4.201154 4.476134 4.096508 11.191750 35 H 7.403110 6.850268 6.548754 5.492334 10.938598 36 H 6.016086 4.868579 4.027529 2.570491 9.722434 37 H 10.054411 8.028830 8.069448 3.351677 7.732020 38 H 11.851177 9.950833 9.796183 4.099227 5.634665 39 H 13.955149 12.179014 11.887291 5.847003 3.488627 40 H 12.498937 11.270511 10.564283 4.858675 3.489125 41 H 10.073071 8.790987 8.116798 2.463877 5.650745 42 H 3.931984 3.305295 2.070163 4.945603 12.132501 43 H 4.146403 2.796422 2.086419 5.126833 12.455149 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058736 3.622903 1.516482 0.000000 15 C 4.630597 4.123179 2.682611 1.560805 0.000000 16 C 5.027024 5.057941 3.890938 2.586410 1.481570 17 C 5.719881 5.739292 4.980726 3.820056 2.454231 18 C 6.264806 5.854815 5.294711 4.365451 2.817880 19 C 5.707857 4.908275 4.480903 3.867208 2.423053 20 C 4.784305 3.852758 3.153163 2.665896 1.471869 21 C 5.472177 4.789897 2.596751 1.469817 1.577255 22 C 6.610920 6.175848 3.881134 2.616072 2.671909 23 C 8.507198 8.406342 6.082083 4.783958 4.869877 24 C 8.797641 8.378421 6.036560 4.829439 4.723440 25 C 10.196729 9.648379 7.315951 6.184777 5.964471 26 C 11.283047 10.873760 8.500370 7.331511 7.180456 27 C 12.574976 12.065362 9.704820 8.582806 8.359088 28 C 12.881890 12.165034 9.877136 8.846307 8.506149 29 C 11.953291 11.093010 8.887936 7.932613 7.518588 30 C 10.588099 9.788330 7.558357 6.561284 6.185650 31 C 14.280915 13.503770 11.239478 10.244351 9.868216 32 H 1.080351 3.137397 4.463938 4.874084 5.393106 33 H 3.152702 1.080370 2.872493 4.071740 4.445101 34 H 5.139129 5.499839 4.171094 2.766626 2.224261 35 H 7.327400 6.902381 6.326133 5.358462 3.800514 36 H 5.940103 4.879568 2.758622 2.181562 2.210479 37 H 9.280026 9.329212 7.023306 5.722690 5.843272 38 H 11.212534 10.991456 8.603208 7.386081 7.349371 39 H 13.428831 13.007546 10.623246 9.478134 9.296634 40 H 12.382171 11.371270 9.271062 8.415043 7.923334 41 H 9.910812 8.973592 6.841040 5.935202 5.483832 42 H 4.145049 2.665472 1.087033 2.177578 2.911838 43 H 3.901764 3.166382 1.093324 2.117289 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453053 0.000000 19 C 2.758662 2.369045 1.346014 0.000000 20 C 2.442460 2.733768 2.358508 1.332684 0.000000 21 C 2.635703 3.734817 4.063350 3.637686 2.650368 22 C 3.088654 4.138801 4.660412 4.590913 3.875232 23 C 4.716174 5.576348 6.321418 6.624163 6.135255 24 C 4.821148 5.567909 6.005709 6.185683 5.770411 25 C 6.076802 6.648494 6.898310 7.102573 6.836496 26 C 7.141276 7.694943 8.058668 8.378511 8.137106 27 C 8.349515 8.800150 9.030673 9.350238 9.200450 28 C 8.633965 8.990879 8.995766 9.219440 9.150202 29 C 7.788295 8.124614 7.982631 8.086241 8.024910 30 C 6.478008 6.914587 6.868555 6.946112 6.785664 31 C 10.000003 10.285065 10.206644 10.434505 10.433757 32 H 5.545664 6.157724 6.828593 6.428594 5.618095 33 H 5.553940 6.156168 6.029432 4.912724 3.902478 34 H 1.082992 2.110124 3.400655 3.841403 3.432881 35 H 3.304099 2.190412 1.088580 2.162400 3.331266 36 H 3.477817 4.390789 4.381912 3.705901 2.727289 37 H 5.538366 6.341830 7.176462 7.585401 7.140463 38 H 7.186267 7.809741 8.357240 8.746105 8.445499 39 H 9.207729 9.656166 9.958795 10.339628 10.193539 40 H 8.290080 8.542107 8.220000 8.236928 8.247801 41 H 5.937953 6.355097 6.159742 6.095545 5.929592 42 H 4.315864 5.255302 5.274309 4.259286 2.957974 43 H 4.670349 5.864528 6.283187 5.523828 4.196902 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020357 2.507293 1.401414 27 C 7.285572 5.975171 4.404368 3.778523 2.422130 28 C 7.450722 6.306157 5.207657 4.267522 2.792413 29 C 6.488375 5.517932 4.955661 3.765172 2.422315 30 C 5.126480 4.131559 3.774694 2.485959 1.400768 31 C 8.831540 7.726781 6.621467 5.705474 4.230376 32 H 6.297626 7.325563 9.051962 9.463340 10.891960 33 H 5.004938 6.456847 8.791467 8.601513 9.775712 34 H 2.958614 3.054616 4.257733 4.665061 6.008769 35 H 4.881458 5.285988 6.701806 6.299209 7.006523 36 H 1.085500 2.132663 4.487574 3.914682 4.948970 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297998 4.843434 2.718707 2.735254 2.162814 39 H 8.230946 6.870039 5.065434 4.654237 3.406310 40 H 6.949550 6.155360 5.899270 4.635134 3.406676 41 H 4.469090 3.733142 4.042995 2.677173 2.147307 42 H 2.751396 4.143584 6.477048 6.201664 7.348386 43 H 3.087504 4.117200 6.093033 6.141323 7.420412 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915373 13.234788 13.615330 12.741302 11.366243 33 H 11.059134 12.181245 12.161605 11.016061 9.766811 34 H 6.927155 8.206804 8.663595 7.960952 6.633904 35 H 8.110512 8.966391 8.854882 7.865067 6.878390 36 H 6.272565 7.336760 7.316372 6.227203 4.935575 37 H 2.908947 4.244449 5.283740 5.315016 4.317027 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614905 9.729823 9.748718 8.658178 7.388917 43 H 8.522240 9.738200 9.983124 9.070161 7.753297 31 32 33 34 35 31 C 0.000000 32 H 15.027790 0.000000 33 H 13.451927 4.168890 0.000000 34 H 10.059716 5.528430 6.130694 0.000000 35 H 9.979465 7.858333 7.020314 4.186047 0.000000 36 H 8.635569 6.863312 4.858882 3.969626 5.129967 37 H 6.625989 9.746435 9.768513 4.952061 7.499004 38 H 4.586307 11.770604 11.274541 6.811251 8.469475 39 H 2.674192 14.048481 13.162288 8.984342 9.874821 40 H 2.674183 13.215427 11.196638 8.582901 8.040352 41 H 4.599893 10.737900 8.881073 6.244546 6.212753 42 H 11.057355 5.194253 2.568148 4.799901 6.247835 43 H 11.345596 4.809574 3.514778 4.755982 7.299745 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625608 2.241461 0.000000 39 H 8.337748 4.694556 2.459381 0.000000 40 H 6.546635 6.338031 4.959174 4.301958 0.000000 41 H 4.127748 4.792345 4.296570 4.958215 2.482337 42 H 2.485850 7.482594 8.848775 10.700297 8.921501 43 H 3.241838 6.968932 8.558062 10.611112 9.505157 41 42 43 41 H 0.000000 42 H 6.566602 0.000000 43 H 7.119079 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277592 0.0637772 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3801976473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000048 -0.000024 0.000017 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3204 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2483 1721. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000149 -0.000000185 -0.000000992 2 9 -0.000000018 0.000001337 -0.000000153 3 9 0.000000031 0.000001192 0.000001048 4 8 -0.000000013 0.000001079 -0.000001193 5 1 0.000000108 0.000001271 -0.000000699 6 7 0.000000425 0.000002530 -0.000000180 7 7 0.000000360 0.000002089 -0.000000680 8 7 0.000000174 0.000001812 -0.000000178 9 7 -0.000000004 -0.000000813 -0.000000057 10 7 -0.000000419 -0.000003724 0.000000706 11 6 0.000000100 0.000002093 -0.000000389 12 6 0.000000350 0.000001950 0.000000827 13 6 -0.000000043 0.000001077 0.000000091 14 6 0.000000384 0.000000521 -0.000000265 15 6 0.000000308 0.000000617 0.000000510 16 6 -0.000000017 0.000001136 -0.000000093 17 6 0.000000437 0.000001318 0.000000342 18 6 0.000000104 0.000001284 0.000000830 19 6 0.000000080 0.000001157 0.000000934 20 6 0.000000702 0.000001375 0.000000919 21 6 -0.000000187 0.000000401 -0.000000098 22 6 -0.000000093 -0.000000099 -0.000000388 23 6 -0.000000234 -0.000000646 -0.000000981 24 6 -0.000000225 -0.000001165 -0.000000304 25 6 -0.000000216 -0.000001587 -0.000000112 26 6 -0.000000268 -0.000002027 -0.000000733 27 6 -0.000000375 -0.000002325 -0.000000147 28 6 -0.000000364 -0.000002890 0.000000090 29 6 -0.000000302 -0.000002222 0.000000839 30 6 -0.000000263 -0.000001908 0.000000348 31 6 -0.000000430 -0.000003277 0.000000412 32 1 0.000000385 0.000002846 -0.000000794 33 1 0.000000253 0.000001878 0.000000793 34 1 0.000000135 0.000001021 -0.000000640 35 1 0.000000312 0.000001144 0.000001157 36 1 0.000000079 0.000000039 0.000000443 37 1 -0.000000228 -0.000001097 -0.000001410 38 1 -0.000000354 -0.000001955 -0.000001060 39 1 -0.000000425 -0.000002908 -0.000000707 40 1 -0.000000232 -0.000002467 0.000001091 41 1 -0.000000143 -0.000001440 0.000000742 42 1 0.000000114 0.000000800 0.000000478 43 1 0.000000159 0.000000767 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000086 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 31 57 58 59 60 70 DE= 3.68D-11 DEPred=-6.78D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00014 0.00187 0.00281 0.00347 0.00828 Eigenvalues --- 0.01202 0.01494 0.01598 0.01648 0.01772 Eigenvalues --- 0.01814 0.01927 0.01964 0.02027 0.02088 Eigenvalues --- 0.02105 0.02150 0.02169 0.02182 0.02192 Eigenvalues --- 0.02206 0.02219 0.02250 0.02280 0.02348 Eigenvalues --- 0.02450 0.02534 0.02576 0.02636 0.02772 Eigenvalues --- 0.02906 0.03369 0.04300 0.05180 0.05740 Eigenvalues --- 0.05794 0.05955 0.06708 0.06767 0.07400 Eigenvalues --- 0.08094 0.08395 0.09160 0.10331 0.12362 Eigenvalues --- 0.13175 0.14514 0.15385 0.15896 0.15983 Eigenvalues --- 0.16002 0.16009 0.16036 0.16056 0.16178 Eigenvalues --- 0.16424 0.16860 0.18100 0.19735 0.20931 Eigenvalues --- 0.21994 0.22221 0.22814 0.22976 0.23852 Eigenvalues --- 0.24030 0.24101 0.24571 0.24709 0.25045 Eigenvalues --- 0.25586 0.26034 0.27686 0.28316 0.28981 Eigenvalues --- 0.29793 0.30029 0.30841 0.32170 0.32520 Eigenvalues --- 0.33253 0.33940 0.34285 0.34825 0.34979 Eigenvalues --- 0.35105 0.35257 0.35288 0.35339 0.35430 Eigenvalues --- 0.35479 0.35573 0.35680 0.35700 0.35964 Eigenvalues --- 0.36204 0.36279 0.38631 0.39834 0.42070 Eigenvalues --- 0.42501 0.43637 0.45677 0.45826 0.46396 Eigenvalues --- 0.46659 0.47326 0.48014 0.49217 0.49971 Eigenvalues --- 0.50848 0.51601 0.52342 0.52744 0.53884 Eigenvalues --- 0.55117 0.56093 0.56921 0.59018 0.61119 Eigenvalues --- 0.64592 0.67215 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.18010451D-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: 0.87815 0.12185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 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-0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.829043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645091 5.301660 7.296110 2 9 0 -1.111914 7.922365 3.842286 3 9 0 3.888815 9.620151 3.882897 4 8 0 3.114674 5.624693 4.903604 5 1 0 3.256988 5.387652 3.965562 6 7 0 5.257074 7.456347 0.950454 7 7 0 4.350013 6.052608 2.458240 8 7 0 4.951470 7.088124 3.082328 9 7 0 2.053988 7.542749 8.479278 10 7 0 -0.390148 9.412776 15.447107 11 6 0 4.556530 6.319384 1.181210 12 6 0 5.483782 7.914230 2.169975 13 6 0 4.939316 7.173536 4.534701 14 6 0 3.539406 6.927147 5.063155 15 6 0 2.419401 8.005661 4.927124 16 6 0 1.063403 7.509831 4.594747 17 6 0 0.117131 8.360876 4.154703 18 6 0 0.345903 9.792176 4.256731 19 6 0 1.633614 10.180305 4.202805 20 6 0 2.659042 9.344712 4.365057 21 6 0 3.074988 7.578034 6.296453 22 6 0 2.295466 6.918112 7.364539 23 6 0 1.007609 5.523165 8.871713 24 6 0 1.323187 6.765219 9.351002 25 6 0 0.953168 7.318333 10.667598 26 6 0 0.298569 6.535059 11.627776 27 6 0 -0.050167 7.068865 12.857986 28 6 0 0.258130 8.404351 13.144503 29 6 0 0.915209 9.196493 12.196875 30 6 0 1.258269 8.651971 10.968391 31 6 0 -0.100996 8.962896 14.419962 32 1 0 4.188793 5.671921 0.398445 33 1 0 6.011307 8.818219 2.437783 34 1 0 0.834135 6.459027 4.721709 35 1 0 -0.485296 10.428238 4.555967 36 1 0 3.702275 8.371925 6.689593 37 1 0 0.442955 4.734781 9.347397 38 1 0 0.061518 5.497324 11.420361 39 1 0 -0.556249 6.459251 13.597886 40 1 0 1.151726 10.229588 12.425612 41 1 0 1.766638 9.256021 10.226511 42 1 0 5.325765 8.148555 4.820421 43 1 0 5.584423 6.391674 4.944442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137906 0.000000 3 F 5.944215 5.281233 0.000000 4 O 2.826324 4.926433 4.195810 0.000000 5 H 3.701103 5.052452 4.280197 0.977940 0.000000 6 N 7.612913 7.010269 3.892737 4.855124 4.167819 7 N 5.593345 5.936684 3.869072 2.772901 1.977091 8 N 5.646198 6.167505 2.860298 2.971952 2.557925 9 N 2.567014 5.627499 5.367393 4.193976 5.144443 10 N 9.353193 11.722378 12.332213 11.738773 12.701540 11 C 6.848667 6.463910 4.317409 4.051883 3.210848 12 C 6.916526 6.804403 2.896237 4.281049 3.816588 13 C 4.688412 6.136576 2.741227 2.421636 2.518636 14 C 3.349138 4.910780 2.960974 1.379217 1.911679 15 C 3.677401 3.695131 2.419952 2.480518 2.912066 16 C 3.537194 2.338458 3.597658 2.803007 3.116302 17 C 4.643480 1.341807 3.985631 4.127083 4.328342 18 C 5.575881 2.406904 3.566732 5.045043 5.287630 19 C 5.776664 3.572981 2.345644 4.841307 5.065684 20 C 5.095629 4.064046 1.349328 3.786314 4.021873 21 C 2.868066 4.865352 3.264630 2.399405 3.203741 22 C 1.743728 5.002503 4.686321 2.898316 3.849660 23 C 1.714051 5.961852 7.069295 4.493987 5.398925 24 C 2.543267 6.133079 6.680812 4.928445 5.885597 25 C 3.989068 7.156417 7.742646 6.384681 7.345231 26 C 4.700821 8.032928 9.076938 7.346679 8.293269 27 C 6.077119 9.118038 10.128024 8.681823 9.635298 28 C 6.764174 9.414912 10.021845 9.154166 10.116649 29 C 6.302376 8.690902 8.839912 8.413513 9.367268 30 C 4.985966 7.545294 7.619801 7.027965 7.980619 31 C 8.197727 10.676698 11.286289 10.585140 11.547853 32 H 7.361066 6.709846 5.274458 4.631676 3.697754 33 H 7.418448 7.315427 2.690060 4.966826 4.657164 34 H 2.936783 2.588793 4.475197 2.435171 2.754963 35 H 6.191021 2.679811 4.498764 6.012876 6.305614 36 H 3.745183 5.611210 3.077402 3.329011 4.065036 37 H 2.444230 6.548630 8.099479 5.260924 6.108124 38 H 4.422152 8.042698 9.405278 7.197645 8.111540 39 H 6.774828 9.880344 11.141404 9.474318 10.414930 40 H 7.130194 9.171741 8.991165 9.035420 9.972408 41 H 4.923312 7.129028 6.699080 6.583091 7.508989 42 H 5.270788 6.515491 2.260392 3.356445 3.554323 43 H 4.715592 6.956917 3.798029 2.586424 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184919 1.350382 0.000000 9 N 8.182324 6.614012 6.142407 0.000000 10 N 15.680296 14.229213 13.668381 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811602 15.412803 12 C 1.322227 2.198674 1.340968 7.190883 14.595579 13 C 3.609402 2.432169 1.454933 4.901135 12.349007 14 C 4.488289 2.864870 2.437932 3.775624 11.377443 15 C 4.916100 3.692840 3.264433 3.600780 10.979234 16 C 5.556133 4.182101 4.193128 4.008980 11.113402 17 C 6.124083 5.111104 5.112800 4.808607 11.352630 18 C 6.364524 5.766441 5.468306 5.080097 11.220972 19 C 5.579175 5.240249 4.671747 5.041988 11.450722 20 C 4.687772 4.163326 3.463063 4.532105 11.494086 21 C 5.775467 4.322556 3.753904 2.410065 9.955296 22 C 7.085288 5.389066 5.041884 1.300433 8.874896 23 C 9.194644 7.251524 7.177751 2.308167 7.766506 24 C 9.301738 7.561723 7.250171 1.377869 6.863495 25 C 10.628525 8.974084 8.577630 2.459860 5.388403 26 C 11.808503 10.036301 9.745771 3.742990 4.831447 27 C 13.042480 11.337948 10.980903 4.881098 3.508996 28 C 13.212985 11.682055 11.180664 5.072651 2.595991 29 C 12.180389 10.794577 10.188797 4.225188 3.509237 30 C 10.852604 9.420097 8.847335 2.838877 4.832701 31 C 14.574164 13.090609 12.553252 6.477075 1.158028 32 H 2.151769 2.100874 3.128983 8.564885 16.168578 33 H 2.153071 3.226286 2.128831 7.333953 14.511190 34 H 5.897406 4.201174 4.476135 4.096562 11.191857 35 H 7.403152 6.850314 6.548770 5.492393 10.938791 36 H 6.016095 4.868587 4.027529 2.570478 9.722415 37 H 10.054418 8.028839 8.069450 3.351677 7.732022 38 H 11.851182 9.950836 9.796176 4.099227 5.634665 39 H 13.955159 12.179017 11.887279 5.847003 3.488627 40 H 12.498960 11.270523 10.564270 4.858676 3.489124 41 H 10.073093 8.791002 8.116790 2.463878 5.650745 42 H 3.931986 3.305296 2.070163 4.945580 12.132451 43 H 4.146400 2.796415 2.086418 5.126793 12.455060 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058744 3.622902 1.516482 0.000000 15 C 4.630628 4.123186 2.682611 1.560804 0.000000 16 C 5.027060 5.057946 3.890938 2.586411 1.481571 17 C 5.719931 5.739302 4.980727 3.820057 2.454233 18 C 6.264862 5.854830 5.294713 4.365453 2.817881 19 C 5.707905 4.908287 4.480902 3.867206 2.423050 20 C 4.784344 3.852768 3.153162 2.665896 1.471871 21 C 5.472191 4.789900 2.596749 1.469818 1.577252 22 C 6.610933 6.175849 3.881129 2.616073 2.671913 23 C 8.507210 8.406344 6.082081 4.783960 4.869880 24 C 8.797657 8.378421 6.036544 4.829439 4.723461 25 C 10.196748 9.648376 7.315925 6.184775 5.964504 26 C 11.283061 10.873755 8.500346 7.331508 7.180483 27 C 12.574994 12.065356 9.704791 8.582804 8.359123 28 C 12.881913 12.165029 9.877099 8.846304 8.506196 29 C 11.953319 11.093006 8.887896 7.932610 7.518640 30 C 10.588125 9.788327 7.558322 6.561282 6.185698 31 C 14.280940 13.503764 11.239436 10.244347 9.868266 32 H 1.080351 3.137398 4.463938 4.874095 5.393145 33 H 3.152702 1.080370 2.872493 4.071735 4.445094 34 H 5.139149 5.499835 4.171092 2.766625 2.224262 35 H 7.327460 6.902397 6.326132 5.358461 3.800513 36 H 5.940114 4.879570 2.758616 2.181562 2.210478 37 H 9.280036 9.329214 7.023306 5.722693 5.843271 38 H 11.212542 10.991452 8.603191 7.386079 7.349387 39 H 13.428846 13.007540 10.623217 9.478130 9.296666 40 H 12.382203 11.371266 9.271017 8.415041 7.923394 41 H 9.910843 8.973592 6.841004 5.935201 5.483886 42 H 4.145050 2.665472 1.087033 2.177576 2.911831 43 H 3.901757 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758658 2.369041 1.346014 0.000000 20 C 2.442460 2.733770 2.358511 1.332683 0.000000 21 C 2.635703 3.734817 4.063348 3.637683 2.650368 22 C 3.088666 4.138812 4.660420 4.590917 3.875237 23 C 4.716183 5.576356 6.321421 6.624163 6.135258 24 C 4.821192 5.567963 6.005759 6.185718 5.770436 25 C 6.076869 6.648584 6.898397 7.102637 6.836537 26 C 7.141333 7.695021 8.058744 8.378566 8.137141 27 C 8.349587 8.800251 9.030774 9.350312 9.200496 28 C 8.634057 8.991011 8.995901 9.219541 9.150263 29 C 7.788397 8.124759 7.982783 8.086356 8.024979 30 C 6.478101 6.914715 6.868687 6.946211 6.785726 31 C 10.000103 10.285210 10.206796 10.434618 10.433825 32 H 5.545712 6.157790 6.828666 6.428655 5.618144 33 H 5.553930 6.156159 6.029426 4.912716 3.902469 34 H 1.082992 2.110123 3.400656 3.841398 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331267 36 H 3.477820 4.390792 4.381914 3.705902 2.727291 37 H 5.538369 6.341830 7.176458 7.585396 7.140463 38 H 7.186303 7.809789 8.357285 8.746137 8.445521 39 H 9.207795 9.656258 9.958887 10.339695 10.193581 40 H 8.290194 8.542272 8.220176 8.237063 8.247881 41 H 5.938054 6.355236 6.159889 6.095657 5.929662 42 H 4.315858 5.255296 5.274303 4.259277 2.957965 43 H 4.670352 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020356 2.507292 1.401413 27 C 7.285572 5.975172 4.404368 3.778523 2.422130 28 C 7.450723 6.306158 5.207657 4.267522 2.792413 29 C 6.488376 5.517934 4.955661 3.765173 2.422315 30 C 5.126481 4.131560 3.774694 2.485959 1.400768 31 C 8.831541 7.726782 6.621467 5.705474 4.230376 32 H 6.297644 7.325581 9.051979 9.463365 10.891990 33 H 5.004934 6.456842 8.791463 8.601504 9.775699 34 H 2.958618 3.054636 4.257753 4.665113 6.008842 35 H 4.881452 5.285991 6.701804 6.299260 7.006620 36 H 1.085500 2.132660 4.487573 3.914673 4.948957 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297998 4.843434 2.718706 2.735254 2.162814 39 H 8.230946 6.870039 5.065434 4.654236 3.406310 40 H 6.949551 6.155361 5.899270 4.635135 3.406676 41 H 4.469091 3.733144 4.042997 2.677174 2.147307 42 H 2.751393 4.143578 6.477045 6.201646 7.348358 43 H 3.087498 4.117189 6.093028 6.141290 7.420360 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915398 13.234817 13.615369 12.741346 11.366284 33 H 11.059121 12.181229 12.161586 11.016042 9.766795 34 H 6.927220 8.206881 8.663690 7.961055 6.633998 35 H 8.110596 8.966507 8.855041 7.865245 6.878541 36 H 6.272555 7.336747 7.316355 6.227183 4.935555 37 H 2.908947 4.244450 5.283741 5.315018 4.317029 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614880 9.729791 9.748677 8.658132 7.388876 43 H 8.522192 9.738140 9.983048 9.070080 7.753225 31 32 33 34 35 31 C 0.000000 32 H 15.027832 0.000000 33 H 13.451907 4.168890 0.000000 34 H 10.059818 5.528460 6.130679 0.000000 35 H 9.979645 7.858411 7.020307 4.186048 0.000000 36 H 8.635550 6.863327 4.858878 3.969632 5.129964 37 H 6.625991 9.746449 9.768510 4.952074 7.498994 38 H 4.586306 11.770620 11.274530 6.811296 8.469523 39 H 2.674192 14.048506 13.162272 8.984413 9.874927 40 H 2.674183 13.215477 11.196616 8.583013 8.040561 41 H 4.599892 10.737946 8.881057 6.244645 6.212920 42 H 11.057309 5.194255 2.568147 4.799895 6.247825 43 H 11.345512 4.809565 3.514781 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625602 2.241460 0.000000 39 H 8.337737 4.694556 2.459381 0.000000 40 H 6.546612 6.338033 4.959174 4.301958 0.000000 41 H 4.127724 4.792347 4.296570 4.958215 2.482336 42 H 2.485843 7.482594 8.848758 10.700268 8.921448 43 H 3.241824 6.968931 8.558029 10.611056 9.505066 41 42 43 41 H 0.000000 42 H 6.566558 0.000000 43 H 7.119004 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277555 0.0637767 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3768976244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000069 0.000029 -0.000022 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3431. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2450 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3431. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3401 2662. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000026 -0.000000055 -0.000001048 2 9 0.000000217 0.000001507 -0.000000011 3 9 0.000000306 0.000001376 0.000001027 4 8 0.000000103 0.000000743 -0.000000656 5 1 0.000000085 0.000001250 -0.000001051 6 7 0.000000238 0.000002518 0.000000388 7 7 0.000000136 0.000001774 -0.000000483 8 7 0.000000172 0.000001533 -0.000000068 9 7 -0.000000129 -0.000000637 -0.000000098 10 7 -0.000000495 -0.000003716 0.000000613 11 6 0.000000400 0.000002643 -0.000000482 12 6 0.000000397 0.000002114 0.000000189 13 6 0.000000216 0.000000880 0.000000008 14 6 -0.000000067 0.000001084 -0.000000153 15 6 -0.000000132 0.000000973 -0.000000086 16 6 0.000000293 0.000001045 -0.000000089 17 6 0.000000223 0.000001335 0.000000164 18 6 0.000000203 0.000001060 0.000000955 19 6 0.000000408 0.000001418 0.000001207 20 6 0.000000015 0.000000835 0.000000690 21 6 0.000000203 0.000000100 0.000000264 22 6 0.000000028 -0.000000257 -0.000000305 23 6 -0.000000181 -0.000000984 -0.000000966 24 6 -0.000000176 -0.000001003 -0.000000453 25 6 -0.000000245 -0.000001636 -0.000000238 26 6 -0.000000366 -0.000002063 -0.000000483 27 6 -0.000000366 -0.000002661 -0.000000476 28 6 -0.000000343 -0.000002613 0.000000336 29 6 -0.000000295 -0.000002390 0.000000587 30 6 -0.000000178 -0.000001726 0.000000460 31 6 -0.000000366 -0.000003294 0.000000460 32 1 0.000000307 0.000002827 -0.000000697 33 1 0.000000345 0.000001878 0.000000767 34 1 0.000000081 0.000001040 -0.000000550 35 1 0.000000199 0.000001170 0.000001061 36 1 0.000000009 0.000000048 0.000000403 37 1 -0.000000267 -0.000001017 -0.000001344 38 1 -0.000000329 -0.000001950 -0.000001061 39 1 -0.000000446 -0.000002895 -0.000000657 40 1 -0.000000262 -0.000002405 0.000001109 41 1 -0.000000148 -0.000001459 0.000000692 42 1 0.000000174 0.000000841 0.000000406 43 1 0.000000059 0.000000768 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000058 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 31 57 58 59 60 71 DE= -1.14D-11 DEPred=-3.83D-11 R= 2.97D-01 Trust test= 2.97D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 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 --- 0.00015 0.00186 0.00270 0.00356 0.00811 Eigenvalues --- 0.01178 0.01485 0.01602 0.01654 0.01769 Eigenvalues --- 0.01816 0.01926 0.01957 0.02023 0.02089 Eigenvalues --- 0.02106 0.02150 0.02168 0.02181 0.02193 Eigenvalues --- 0.02206 0.02220 0.02254 0.02280 0.02348 Eigenvalues --- 0.02444 0.02533 0.02582 0.02637 0.02787 Eigenvalues --- 0.02905 0.03317 0.04314 0.05188 0.05704 Eigenvalues --- 0.05797 0.05939 0.06703 0.06771 0.07396 Eigenvalues --- 0.08200 0.08441 0.09136 0.10291 0.12421 Eigenvalues --- 0.13193 0.14414 0.15346 0.15888 0.15975 Eigenvalues --- 0.16002 0.16009 0.16036 0.16069 0.16176 Eigenvalues --- 0.16421 0.16875 0.18099 0.19772 0.20913 Eigenvalues --- 0.21993 0.22204 0.22798 0.22965 0.23845 Eigenvalues --- 0.23985 0.24089 0.24572 0.24704 0.25048 Eigenvalues --- 0.25513 0.26082 0.27650 0.28439 0.28944 Eigenvalues --- 0.29861 0.30352 0.30894 0.32181 0.32509 Eigenvalues --- 0.33415 0.34115 0.34342 0.34935 0.34981 Eigenvalues --- 0.35123 0.35287 0.35312 0.35350 0.35430 Eigenvalues --- 0.35489 0.35577 0.35693 0.35708 0.35971 Eigenvalues --- 0.36217 0.36499 0.38521 0.39802 0.42076 Eigenvalues --- 0.42512 0.43688 0.45794 0.45924 0.46424 Eigenvalues --- 0.46633 0.47169 0.47998 0.49351 0.49885 Eigenvalues --- 0.50804 0.51832 0.52349 0.52673 0.53873 Eigenvalues --- 0.55215 0.55956 0.57033 0.59000 0.60920 Eigenvalues --- 0.64617 0.67762 1.29817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.79686721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.61284 0.28026 0.10690 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98057 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.554712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645125 5.301644 7.296122 2 9 0 -1.111908 7.922377 3.842317 3 9 0 3.888829 9.620148 3.882912 4 8 0 3.114678 5.624687 4.903603 5 1 0 3.256980 5.387651 3.965557 6 7 0 5.257045 7.456360 0.950443 7 7 0 4.349989 6.052616 2.458228 8 7 0 4.951463 7.088122 3.082318 9 7 0 2.053999 7.542742 8.479279 10 7 0 -0.390193 9.412795 15.447081 11 6 0 4.556494 6.319401 1.181198 12 6 0 5.483772 7.914231 2.169965 13 6 0 4.939322 7.173524 4.534692 14 6 0 3.539415 6.927139 5.063155 15 6 0 2.419412 8.005658 4.927133 16 6 0 1.063411 7.509833 4.594765 17 6 0 0.117140 8.360882 4.154726 18 6 0 0.345918 9.792181 4.256756 19 6 0 1.633630 10.180308 4.202825 20 6 0 2.659055 9.344709 4.365071 21 6 0 3.075008 7.578024 6.296458 22 6 0 2.295487 6.918101 7.364545 23 6 0 1.007635 5.523152 8.871721 24 6 0 1.323201 6.765212 9.351004 25 6 0 0.953170 7.318331 10.667595 26 6 0 0.298576 6.535056 11.627776 27 6 0 -0.050171 7.068867 12.857981 28 6 0 0.258109 8.404359 13.144488 29 6 0 0.915183 9.196501 12.196858 30 6 0 1.258256 8.651974 10.968380 31 6 0 -0.101030 8.962910 14.419941 32 1 0 4.188742 5.671948 0.398432 33 1 0 6.011309 8.818213 2.437775 34 1 0 0.834139 6.459030 4.721728 35 1 0 -0.485278 10.428245 4.555993 36 1 0 3.702299 8.371912 6.689596 37 1 0 0.442984 4.734767 9.347408 38 1 0 0.061539 5.497317 11.420367 39 1 0 -0.556250 6.459253 13.597882 40 1 0 1.151687 10.229601 12.425588 41 1 0 1.766621 9.256025 10.226498 42 1 0 5.325780 8.148539 4.820414 43 1 0 5.584428 6.391656 4.944422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137922 0.000000 3 F 5.944215 5.281236 0.000000 4 O 2.826321 4.926433 4.195810 0.000000 5 H 3.701099 5.052446 4.280198 0.977940 0.000000 6 N 7.612910 7.010255 3.892733 4.855124 4.167821 7 N 5.593341 5.936668 3.869067 2.772900 1.977091 8 N 5.646195 6.167499 2.860297 2.971952 2.557927 9 N 2.567014 5.627478 5.367383 4.193976 5.144441 10 N 9.353193 11.722319 12.332195 11.738774 12.701537 11 C 6.848663 6.463889 4.317403 4.051883 3.210849 12 C 6.916524 6.804397 2.896236 4.281050 3.816590 13 C 4.688408 6.136575 2.741226 2.421635 2.518637 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677407 3.695130 2.419951 2.480518 2.912063 16 C 3.537205 2.338458 3.597659 2.803007 3.116296 17 C 4.643495 1.341807 3.985633 4.127083 4.328335 18 C 5.575895 2.406904 3.566732 5.045042 5.287624 19 C 5.776676 3.572982 2.345644 4.841309 5.065681 20 C 5.095634 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865352 3.264626 2.399405 3.203740 22 C 1.743728 5.002499 4.686316 2.898315 3.849658 23 C 1.714051 5.961850 7.069290 4.493985 5.398922 24 C 2.543267 6.133060 6.680804 4.928445 5.885594 25 C 3.989068 7.156385 7.742634 6.384681 7.345228 26 C 4.700821 8.032901 9.076928 7.346679 8.293267 27 C 6.077119 9.118002 10.128011 8.681823 9.635296 28 C 6.764174 9.414863 10.021829 9.154166 10.116647 29 C 6.302376 8.690848 8.839894 8.413513 9.367265 30 C 4.985966 7.545247 7.619785 7.027965 7.980616 31 C 8.197727 10.676644 11.286271 10.585141 11.547851 32 H 7.361062 6.709819 5.274451 4.631675 3.697754 33 H 7.418447 7.315427 2.690063 4.966828 4.657167 34 H 2.936791 2.588793 4.475199 2.435172 2.754960 35 H 6.191038 2.679808 4.498764 6.012876 6.305609 36 H 3.745182 5.611209 3.077395 3.329011 4.065036 37 H 2.444231 6.548631 8.099475 5.260923 6.108121 38 H 4.422152 8.042682 9.405270 7.197645 8.111539 39 H 6.774828 9.880311 11.141392 9.474318 10.414928 40 H 7.130194 9.171679 8.991145 9.035420 9.972405 41 H 4.923311 7.128977 6.699062 6.583090 7.508986 42 H 5.270784 6.515493 2.260392 3.356444 3.554324 43 H 4.715584 6.956915 3.798028 2.586420 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614008 6.142407 0.000000 10 N 15.680289 14.229210 13.668386 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412794 12 C 1.322227 2.198675 1.340968 7.190882 14.595580 13 C 3.609402 2.432169 1.454933 4.901141 12.349021 14 C 4.488287 2.864867 2.437931 3.775624 11.377444 15 C 4.916091 3.692829 3.264429 3.600772 10.979218 16 C 5.556123 4.182088 4.193123 4.008965 11.113370 17 C 6.124068 5.111087 5.112793 4.808590 11.352585 18 C 6.364506 5.766423 5.468298 5.080081 11.220926 19 C 5.579159 5.240235 4.671741 5.041976 11.450687 20 C 4.687760 4.163314 3.463058 4.532095 11.494064 21 C 5.775462 4.322552 3.753903 2.410065 9.955295 22 C 7.085284 5.389062 5.041883 1.300433 8.874895 23 C 9.194641 7.251520 7.177750 2.308167 7.766505 24 C 9.301733 7.561719 7.250171 1.377869 6.863495 25 C 10.628520 8.974080 8.577632 2.459860 5.388403 26 C 11.808499 10.036299 9.745773 3.742990 4.831447 27 C 13.042474 11.337946 10.980906 4.881098 3.508996 28 C 13.212979 11.682052 11.180668 5.072650 2.595991 29 C 12.180381 10.794573 10.188800 4.225187 3.509237 30 C 10.852597 9.420093 8.847338 2.838877 4.832701 31 C 14.574157 13.090606 12.553255 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564875 16.168563 33 H 2.153070 3.226287 2.128831 7.333955 14.511196 34 H 5.897402 4.201167 4.476134 4.096545 11.191824 35 H 7.403133 6.850296 6.548763 5.492379 10.938737 36 H 6.016091 4.868584 4.027528 2.570482 9.722421 37 H 10.054415 8.028836 8.069449 3.351678 7.732021 38 H 11.851179 9.950834 9.796177 4.099227 5.634665 39 H 13.955154 12.179015 11.887282 5.847003 3.488627 40 H 12.498951 11.270519 10.564274 4.858676 3.489124 41 H 10.073085 8.790997 8.116793 2.463878 5.650745 42 H 3.931985 3.305296 2.070163 4.945587 12.132467 43 H 4.146401 2.796417 2.086419 5.126806 12.455089 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058741 3.622902 1.516482 0.000000 15 C 4.630616 4.123182 2.682611 1.560805 0.000000 16 C 5.027046 5.057942 3.890938 2.586410 1.481570 17 C 5.719910 5.739295 4.980726 3.820056 2.454232 18 C 6.264839 5.854821 5.294712 4.365452 2.817880 19 C 5.707886 4.908280 4.480902 3.867207 2.423052 20 C 4.784329 3.852762 3.153162 2.665896 1.471870 21 C 5.472186 4.789898 2.596750 1.469817 1.577253 22 C 6.610928 6.175847 3.881130 2.616073 2.671912 23 C 8.507206 8.406342 6.082081 4.783959 4.869879 24 C 8.797651 8.378420 6.036549 4.829439 4.723454 25 C 10.196741 9.648376 7.315933 6.184775 5.964494 26 C 11.283056 10.873755 8.500353 7.331508 7.180475 27 C 12.574987 12.065357 9.704799 8.582804 8.359112 28 C 12.881905 12.165029 9.877110 8.846305 8.506181 29 C 11.953309 11.093006 8.887909 7.932611 7.518624 30 C 10.588116 9.788327 7.558334 6.561282 6.185683 31 C 14.280931 13.503764 11.239449 10.244348 9.868251 32 H 1.080351 3.137398 4.463938 4.874091 5.393131 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139141 5.499835 4.171092 2.766625 2.224261 35 H 7.327435 6.902387 6.326132 5.358462 3.800513 36 H 5.940109 4.879568 2.758618 2.181562 2.210479 37 H 9.280032 9.329213 7.023306 5.722692 5.843271 38 H 11.212539 10.991452 8.603195 7.386079 7.349383 39 H 13.428840 13.007540 10.623225 9.478131 9.296656 40 H 12.382192 11.371266 9.271032 8.415042 7.923375 41 H 9.910832 8.973591 6.841016 5.935202 5.483869 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734818 4.063350 3.637685 2.650368 22 C 3.088663 4.138810 4.660419 4.590917 3.875236 23 C 4.716181 5.576355 6.321423 6.624165 6.135257 24 C 4.821179 5.567949 6.005746 6.185709 5.770428 25 C 6.076849 6.648558 6.898373 7.102619 6.836524 26 C 7.141317 7.695000 8.058724 8.378551 8.137130 27 C 8.349566 8.800223 9.030747 9.350292 9.200482 28 C 8.634029 8.990973 8.995863 9.219512 9.150244 29 C 7.788366 8.124716 7.982738 8.086322 8.024957 30 C 6.478072 6.914677 6.868648 6.946182 6.785706 31 C 10.000073 10.285168 10.206752 10.434585 10.433804 32 H 5.545694 6.157764 6.828637 6.428632 5.618126 33 H 5.553931 6.156159 6.029424 4.912716 3.902470 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381913 3.705903 2.727289 37 H 5.538369 6.341832 7.176461 7.585399 7.140463 38 H 7.186294 7.809778 8.357275 8.746130 8.445515 39 H 9.207776 9.656233 9.958863 10.339677 10.193569 40 H 8.290158 8.542222 8.220123 8.237022 8.247856 41 H 5.938022 6.355193 6.159844 6.095623 5.929640 42 H 4.315861 5.255298 5.274306 4.259281 2.957969 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020356 2.507292 1.401413 27 C 7.285572 5.975172 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207657 4.267522 2.792412 29 C 6.488376 5.517934 4.955661 3.765173 2.422315 30 C 5.126481 4.131560 3.774694 2.485959 1.400768 31 C 8.831540 7.726782 6.621467 5.705474 4.230376 32 H 6.297638 7.325574 9.051973 9.463356 10.891979 33 H 5.004934 6.456842 8.791464 8.601506 9.775702 34 H 2.958617 3.054630 4.257747 4.665096 6.008819 35 H 4.881456 5.285993 6.701808 6.299249 7.006595 36 H 1.085500 2.132661 4.487574 3.914676 4.948961 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297998 4.843433 2.718706 2.735254 2.162814 39 H 8.230946 6.870039 5.065434 4.654236 3.406310 40 H 6.949551 6.155361 5.899270 4.635135 3.406676 41 H 4.469091 3.733143 4.042996 2.677174 2.147307 42 H 2.751394 4.143580 6.477045 6.201651 7.348366 43 H 3.087501 4.117192 6.093029 6.141300 7.420376 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234807 13.615355 12.741331 11.366270 33 H 11.059124 12.181232 12.161591 11.016047 9.766799 34 H 6.927200 8.206857 8.663660 7.961022 6.633968 35 H 8.110576 8.966478 8.854998 7.865195 6.878499 36 H 6.272558 7.336751 7.316360 6.227189 4.935562 37 H 2.908947 4.244449 5.283740 5.315017 4.317028 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614887 9.729800 9.748690 8.658147 7.388889 43 H 8.522207 9.738158 9.983073 9.070106 7.753249 31 32 33 34 35 31 C 0.000000 32 H 15.027817 0.000000 33 H 13.451912 4.168890 0.000000 34 H 10.059786 5.528449 6.130682 0.000000 35 H 9.979595 7.858380 7.020306 4.186048 0.000000 36 H 8.635556 6.863321 4.858878 3.969630 5.129967 37 H 6.625990 9.746444 9.768510 4.952070 7.499001 38 H 4.586306 11.770614 11.274532 6.811282 8.469515 39 H 2.674192 14.048497 13.162276 8.984392 9.874902 40 H 2.674183 13.215460 11.196622 8.582977 8.040500 41 H 4.599892 10.737930 8.881061 6.244613 6.212871 42 H 11.057323 5.194255 2.568147 4.799897 6.247830 43 H 11.345539 4.809568 3.514781 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625604 2.241460 0.000000 39 H 8.337740 4.694556 2.459381 0.000000 40 H 6.546620 6.338032 4.959174 4.301958 0.000000 41 H 4.127732 4.792347 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848762 10.700276 8.921465 43 H 3.241830 6.968932 8.558038 10.611073 9.505097 41 42 43 41 H 0.000000 42 H 6.566573 0.000000 43 H 7.119030 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3780420429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2316 1561. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000160 -0.000000209 -0.000001081 2 9 0.000000202 0.000001457 -0.000000071 3 9 0.000000299 0.000001283 0.000000964 4 8 0.000000046 0.000000850 -0.000000825 5 1 0.000000128 0.000001274 -0.000000915 6 7 0.000000410 0.000002504 0.000000148 7 7 0.000000214 0.000001875 -0.000000589 8 7 0.000000190 0.000001677 -0.000000004 9 7 -0.000000088 -0.000000730 0.000000123 10 7 -0.000000396 -0.000003760 0.000000648 11 6 0.000000353 0.000002447 -0.000000464 12 6 0.000000255 0.000002062 0.000000320 13 6 0.000000110 0.000000978 0.000000014 14 6 0.000000094 0.000000814 -0.000000231 15 6 0.000000151 0.000000746 0.000000306 16 6 0.000000085 0.000001059 -0.000000112 17 6 0.000000208 0.000001324 0.000000212 18 6 0.000000273 0.000001340 0.000000838 19 6 0.000000050 0.000001103 0.000001112 20 6 0.000000312 0.000001252 0.000000859 21 6 0.000000072 0.000000272 0.000000021 22 6 -0.000000099 -0.000000179 -0.000000305 23 6 -0.000000201 -0.000000784 -0.000000962 24 6 -0.000000151 -0.000001027 -0.000000446 25 6 -0.000000252 -0.000001657 -0.000000200 26 6 -0.000000307 -0.000002012 -0.000000668 27 6 -0.000000419 -0.000002755 -0.000000428 28 6 -0.000000310 -0.000002740 0.000000170 29 6 -0.000000157 -0.000002236 0.000000520 30 6 -0.000000213 -0.000001848 0.000000387 31 6 -0.000000529 -0.000003137 0.000000722 32 1 0.000000366 0.000002816 -0.000000723 33 1 0.000000285 0.000001867 0.000000782 34 1 0.000000100 0.000000995 -0.000000590 35 1 0.000000259 0.000001110 0.000001111 36 1 0.000000046 0.000000059 0.000000444 37 1 -0.000000236 -0.000001022 -0.000001394 38 1 -0.000000365 -0.000001909 -0.000001052 39 1 -0.000000465 -0.000002889 -0.000000634 40 1 -0.000000229 -0.000002411 0.000001150 41 1 -0.000000150 -0.000001466 0.000000739 42 1 0.000000144 0.000000834 0.000000437 43 1 0.000000076 0.000000769 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003760 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000068 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 31 57 58 59 60 72 DE= -8.64D-12 DEPred=-1.55D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 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 --- 0.00011 0.00183 0.00279 0.00314 0.00813 Eigenvalues --- 0.01234 0.01492 0.01607 0.01628 0.01759 Eigenvalues --- 0.01806 0.01911 0.01954 0.02025 0.02088 Eigenvalues --- 0.02102 0.02150 0.02169 0.02174 0.02191 Eigenvalues --- 0.02206 0.02222 0.02267 0.02282 0.02340 Eigenvalues --- 0.02468 0.02529 0.02577 0.02630 0.02788 Eigenvalues --- 0.02885 0.03377 0.04351 0.05110 0.05741 Eigenvalues --- 0.05802 0.06003 0.06697 0.06775 0.07403 Eigenvalues --- 0.07756 0.08407 0.09172 0.10396 0.12367 Eigenvalues --- 0.13138 0.14128 0.15455 0.15892 0.15968 Eigenvalues --- 0.16002 0.16010 0.16027 0.16038 0.16180 Eigenvalues --- 0.16423 0.16916 0.18095 0.19552 0.20905 Eigenvalues --- 0.22008 0.22246 0.22820 0.22887 0.23871 Eigenvalues --- 0.24034 0.24091 0.24601 0.24712 0.24995 Eigenvalues --- 0.25563 0.26042 0.27632 0.28058 0.28728 Eigenvalues --- 0.29006 0.29962 0.30775 0.32148 0.32431 Eigenvalues --- 0.32923 0.33907 0.34316 0.34851 0.34972 Eigenvalues --- 0.35100 0.35286 0.35289 0.35341 0.35433 Eigenvalues --- 0.35488 0.35579 0.35672 0.35721 0.35959 Eigenvalues --- 0.36133 0.36222 0.38383 0.39841 0.42096 Eigenvalues --- 0.42503 0.43493 0.45569 0.45835 0.46490 Eigenvalues --- 0.46861 0.47342 0.48075 0.49211 0.50166 Eigenvalues --- 0.50988 0.51816 0.52388 0.52784 0.54042 Eigenvalues --- 0.55199 0.56678 0.57443 0.59015 0.61613 Eigenvalues --- 0.64614 0.66781 1.29688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.08415935D-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: 0.14067 0.85933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 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 0.000009 0.000004 NO Predicted change in Energy=-1.152329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645142 5.301636 7.296128 2 9 0 -1.111906 7.922380 3.842332 3 9 0 3.888834 9.620147 3.882918 4 8 0 3.114681 5.624685 4.903603 5 1 0 3.256978 5.387650 3.965556 6 7 0 5.257032 7.456366 0.950438 7 7 0 4.349980 6.052619 2.458223 8 7 0 4.951459 7.088122 3.082313 9 7 0 2.054004 7.542740 8.479280 10 7 0 -0.390214 9.412804 15.447069 11 6 0 4.556479 6.319408 1.181193 12 6 0 5.483766 7.914233 2.169960 13 6 0 4.939325 7.173520 4.534687 14 6 0 3.539420 6.927136 5.063155 15 6 0 2.419417 8.005656 4.927138 16 6 0 1.063415 7.509833 4.594773 17 6 0 0.117144 8.360884 4.154737 18 6 0 0.345923 9.792182 4.256767 19 6 0 1.633635 10.180309 4.202834 20 6 0 2.659060 9.344708 4.365077 21 6 0 3.075017 7.578019 6.296460 22 6 0 2.295497 6.918097 7.364548 23 6 0 1.007649 5.523146 8.871725 24 6 0 1.323208 6.765209 9.351005 25 6 0 0.953172 7.318330 10.667594 26 6 0 0.298574 6.535057 11.627773 27 6 0 -0.050179 7.068871 12.857975 28 6 0 0.258100 8.404363 13.144482 29 6 0 0.915177 9.196503 12.196852 30 6 0 1.258255 8.651974 10.968377 31 6 0 -0.101046 8.962916 14.419932 32 1 0 4.188721 5.671959 0.398427 33 1 0 6.011306 8.818212 2.437770 34 1 0 0.834142 6.459030 4.721738 35 1 0 -0.485272 10.428246 4.556006 36 1 0 3.702309 8.371907 6.689597 37 1 0 0.443001 4.734760 9.347413 38 1 0 0.061537 5.497318 11.420366 39 1 0 -0.556260 6.459258 13.597876 40 1 0 1.151680 10.229604 12.425581 41 1 0 1.766623 9.256023 10.226496 42 1 0 5.325786 8.148533 4.820410 43 1 0 5.584431 6.391649 4.944413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137929 0.000000 3 F 5.944215 5.281237 0.000000 4 O 2.826319 4.926433 4.195811 0.000000 5 H 3.701098 5.052444 4.280199 0.977940 0.000000 6 N 7.612909 7.010249 3.892731 4.855124 4.167821 7 N 5.593339 5.936662 3.869065 2.772900 1.977091 8 N 5.646194 6.167497 2.860296 2.971952 2.557927 9 N 2.567014 5.627469 5.367379 4.193976 5.144440 10 N 9.353193 11.722292 12.332187 11.738774 12.701536 11 C 6.848662 6.463882 4.317400 4.051883 3.210849 12 C 6.916523 6.804394 2.896235 4.281051 3.816591 13 C 4.688405 6.136575 2.741226 2.421635 2.518637 14 C 3.349135 4.910779 2.960972 1.379217 1.911679 15 C 3.677409 3.695130 2.419950 2.480518 2.912062 16 C 3.537210 2.338458 3.597660 2.803008 3.116295 17 C 4.643502 1.341807 3.985634 4.127083 4.328333 18 C 5.575902 2.406903 3.566732 5.045042 5.287622 19 C 5.776681 3.572983 2.345644 4.841310 5.065680 20 C 5.095637 4.064045 1.349329 3.786314 4.021869 21 C 2.868065 4.865353 3.264624 2.399404 3.203739 22 C 1.743728 5.002498 4.686314 2.898314 3.849657 23 C 1.714051 5.961849 7.069289 4.493984 5.398920 24 C 2.543267 6.133051 6.680800 4.928444 5.885593 25 C 3.989068 7.156370 7.742628 6.384681 7.345227 26 C 4.700821 8.032883 9.076923 7.346680 8.293267 27 C 6.077119 9.117981 10.128005 8.681823 9.635295 28 C 6.764174 9.414840 10.021822 9.154166 10.116645 29 C 6.302375 8.690827 8.839887 8.413512 9.367264 30 C 4.985966 7.545230 7.619779 7.027964 7.980614 31 C 8.197727 10.676618 11.286264 10.585141 11.547850 32 H 7.361061 6.709809 5.274448 4.631675 3.697754 33 H 7.418446 7.315427 2.690064 4.966829 4.657168 34 H 2.936795 2.588793 4.475201 2.435173 2.754959 35 H 6.191047 2.679807 4.498764 6.012877 6.305607 36 H 3.745181 5.611209 3.077392 3.329011 4.065036 37 H 2.444231 6.548632 8.099474 5.260921 6.108119 38 H 4.422152 8.042667 9.405266 7.197646 8.111539 39 H 6.774828 9.880289 11.141386 9.474319 10.414928 40 H 7.130194 9.171656 8.991137 9.035420 9.972403 41 H 4.923311 7.128961 6.699055 6.583089 7.508984 42 H 5.270782 6.515494 2.260392 3.356444 3.554324 43 H 4.715579 6.956914 3.798028 2.586419 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182316 6.614007 6.142408 0.000000 10 N 15.680285 14.229209 13.668388 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811593 15.412790 12 C 1.322227 2.198675 1.340968 7.190882 14.595581 13 C 3.609401 2.432169 1.454933 4.901144 12.349027 14 C 4.488286 2.864866 2.437931 3.775624 11.377445 15 C 4.916087 3.692826 3.264427 3.600768 10.979210 16 C 5.556119 4.182084 4.193121 4.008958 11.113356 17 C 6.124062 5.111080 5.112790 4.808582 11.352564 18 C 6.364498 5.766416 5.468295 5.080073 11.220904 19 C 5.579153 5.240230 4.671739 5.041971 11.450671 20 C 4.687756 4.163309 3.463056 4.532091 11.494054 21 C 5.775460 4.322550 3.753902 2.410065 9.955295 22 C 7.085282 5.389060 5.041883 1.300433 8.874895 23 C 9.194639 7.251519 7.177749 2.308167 7.766506 24 C 9.301731 7.561718 7.250172 1.377869 6.863495 25 C 10.628517 8.974079 8.577633 2.459860 5.388403 26 C 11.808497 10.036298 9.745774 3.742990 4.831447 27 C 13.042472 11.337945 10.980908 4.881098 3.508996 28 C 13.212976 11.682051 11.180669 5.072650 2.595991 29 C 12.180378 10.794571 10.188801 4.225187 3.509237 30 C 10.852594 9.420091 8.847338 2.838877 4.832701 31 C 14.574154 13.090605 12.553257 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564872 16.168556 33 H 2.153070 3.226287 2.128831 7.333956 14.511198 34 H 5.897401 4.201165 4.476134 4.096537 11.191808 35 H 7.403124 6.850289 6.548759 5.492372 10.938712 36 H 6.016089 4.868583 4.027528 2.570484 9.722424 37 H 10.054413 8.028834 8.069448 3.351678 7.732021 38 H 11.851178 9.950834 9.796179 4.099227 5.634665 39 H 13.955152 12.179015 11.887284 5.847003 3.488627 40 H 12.498947 11.270517 10.564275 4.858675 3.489124 41 H 10.073081 8.790994 8.116793 2.463877 5.650745 42 H 3.931985 3.305296 2.070163 4.945591 12.132474 43 H 4.146401 2.796417 2.086419 5.126812 12.455101 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058740 3.622902 1.516482 0.000000 15 C 4.630612 4.123181 2.682611 1.560805 0.000000 16 C 5.027040 5.057940 3.890938 2.586410 1.481570 17 C 5.719902 5.739292 4.980726 3.820056 2.454231 18 C 6.264830 5.854817 5.294712 4.365452 2.817880 19 C 5.707879 4.908276 4.480903 3.867208 2.423052 20 C 4.784324 3.852760 3.153163 2.665896 1.471870 21 C 5.472183 4.789897 2.596750 1.469817 1.577254 22 C 6.610926 6.175847 3.881131 2.616072 2.671911 23 C 8.507204 8.406341 6.082081 4.783959 4.869879 24 C 8.797648 8.378419 6.036551 4.829439 4.723451 25 C 10.196738 9.648376 7.315937 6.184776 5.964489 26 C 11.283053 10.873756 8.500357 7.331509 7.180470 27 C 12.574984 12.065357 9.704804 8.582804 8.359106 28 C 12.881901 12.165029 9.877116 8.846305 8.506175 29 C 11.953305 11.093006 8.887913 7.932611 7.518617 30 C 10.588112 9.788326 7.558338 6.561282 6.185677 31 C 14.280927 13.503765 11.239455 10.244348 9.868243 32 H 1.080351 3.137398 4.463938 4.874090 5.393126 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139139 5.499835 4.171092 2.766626 2.224261 35 H 7.327426 6.902383 6.326133 5.358462 3.800513 36 H 5.940108 4.879567 2.758619 2.181562 2.210479 37 H 9.280030 9.329212 7.023305 5.722691 5.843272 38 H 11.212537 10.991453 8.603199 7.386080 7.349379 39 H 13.428838 13.007541 10.623231 9.478131 9.296651 40 H 12.382187 11.371265 9.271037 8.415041 7.923368 41 H 9.910827 8.973590 6.841019 5.935201 5.483863 42 H 4.145049 2.665472 1.087033 2.177577 2.911835 43 H 3.901759 3.166383 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758661 2.369044 1.346014 0.000000 20 C 2.442460 2.733768 2.358509 1.332684 0.000000 21 C 2.635703 3.734818 4.063350 3.637686 2.650368 22 C 3.088661 4.138809 4.660419 4.590917 3.875235 23 C 4.716180 5.576355 6.321423 6.624166 6.135257 24 C 4.821172 5.567941 6.005740 6.185705 5.770425 25 C 6.076840 6.648546 6.898362 7.102610 6.836518 26 C 7.141307 7.694987 8.058712 8.378542 8.137124 27 C 8.349554 8.800207 9.030731 9.350281 9.200475 28 C 8.634016 8.990955 8.995845 9.219498 9.150236 29 C 7.788353 8.124699 7.982721 8.086308 8.024948 30 C 6.478061 6.914662 6.868634 6.946171 6.785699 31 C 10.000058 10.285148 10.206732 10.434570 10.433794 32 H 5.545687 6.157754 6.828626 6.428623 5.618119 33 H 5.553931 6.156158 6.029423 4.912714 3.902469 34 H 1.082992 2.110124 3.400655 3.841401 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381914 3.705903 2.727289 37 H 5.538369 6.341833 7.176463 7.585401 7.140463 38 H 7.186285 7.809767 8.357265 8.746123 8.445510 39 H 9.207764 9.656217 9.958847 10.339666 10.193561 40 H 8.290145 8.542204 8.220104 8.237007 8.247846 41 H 5.938012 6.355180 6.159831 6.095612 5.929632 42 H 4.315861 5.255299 5.274307 4.259283 2.957971 43 H 4.670350 5.864529 6.283187 5.523827 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020356 2.507292 1.401414 27 C 7.285572 5.975172 4.404368 3.778523 2.422130 28 C 7.450722 6.306157 5.207657 4.267522 2.792413 29 C 6.488376 5.517933 4.955661 3.765173 2.422315 30 C 5.126481 4.131560 3.774694 2.485959 1.400768 31 C 8.831540 7.726781 6.621467 5.705474 4.230376 32 H 6.297635 7.325572 9.051970 9.463352 10.891975 33 H 5.004934 6.456842 8.791463 8.601507 9.775703 34 H 2.958616 3.054627 4.257744 4.665088 6.008807 35 H 4.881458 5.285994 6.701810 6.299243 7.006583 36 H 1.085500 2.132661 4.487574 3.914677 4.948963 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297999 4.843434 2.718706 2.735254 2.162814 39 H 8.230946 6.870039 5.065434 4.654236 3.406310 40 H 6.949550 6.155360 5.899270 4.635134 3.406676 41 H 4.469090 3.733143 4.042996 2.677173 2.147307 42 H 2.751395 4.143581 6.477046 6.201654 7.348370 43 H 3.087502 4.117194 6.093030 6.141305 7.420384 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915385 13.234802 13.615350 12.741324 11.366264 33 H 11.059126 12.181235 12.161593 11.016048 9.766800 34 H 6.927188 8.206844 8.663646 7.961009 6.633956 35 H 8.110563 8.966460 8.854977 7.865175 6.878483 36 H 6.272560 7.336754 7.316363 6.227192 4.935564 37 H 2.908947 4.244449 5.283740 5.315017 4.317028 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614892 9.729806 9.748695 8.658153 7.388894 43 H 8.522215 9.738169 9.983084 9.070116 7.753258 31 32 33 34 35 31 C 0.000000 32 H 15.027811 0.000000 33 H 13.451914 4.168890 0.000000 34 H 10.059771 5.528445 6.130684 0.000000 35 H 9.979572 7.858368 7.020304 4.186048 0.000000 36 H 8.635559 6.863319 4.858878 3.969629 5.129969 37 H 6.625990 9.746442 9.768510 4.952068 7.499004 38 H 4.586306 11.770611 11.274534 6.811272 8.469504 39 H 2.674192 14.048493 13.162278 8.984378 9.874884 40 H 2.674183 13.215453 11.196623 8.582963 8.040478 41 H 4.599892 10.737924 8.881062 6.244602 6.212857 42 H 11.057330 5.194254 2.568148 4.799898 6.247832 43 H 11.345551 4.809568 3.514781 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625606 2.241459 0.000000 39 H 8.337743 4.694555 2.459381 0.000000 40 H 6.546622 6.338033 4.959174 4.301958 0.000000 41 H 4.127734 4.792347 4.296570 4.958215 2.482336 42 H 2.485847 7.482593 8.848767 10.700282 8.921471 43 H 3.241832 6.968931 8.558046 10.611083 9.505107 41 42 43 41 H 0.000000 42 H 6.566577 0.000000 43 H 7.119037 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277572 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3785219890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000014 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2483 1721. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000117 -0.000000185 -0.000001033 2 9 0.000000144 0.000001435 -0.000000083 3 9 0.000000168 0.000001234 0.000000997 4 8 0.000000034 0.000000893 -0.000000935 5 1 0.000000109 0.000001290 -0.000000849 6 7 0.000000378 0.000002520 0.000000013 7 7 0.000000279 0.000002013 -0.000000591 8 7 0.000000229 0.000001655 -0.000000028 9 7 -0.000000086 -0.000000725 0.000000010 10 7 -0.000000440 -0.000003730 0.000000663 11 6 0.000000250 0.000002381 -0.000000475 12 6 0.000000284 0.000001966 0.000000488 13 6 0.000000094 0.000001022 -0.000000003 14 6 0.000000166 0.000000740 -0.000000241 15 6 0.000000234 0.000000765 0.000000269 16 6 0.000000083 0.000001068 -0.000000101 17 6 0.000000213 0.000001307 0.000000277 18 6 0.000000202 0.000001289 0.000000801 19 6 0.000000154 0.000001162 0.000001073 20 6 0.000000430 0.000001250 0.000000924 21 6 -0.000000006 0.000000311 0.000000040 22 6 -0.000000105 -0.000000181 -0.000000334 23 6 -0.000000201 -0.000000775 -0.000000982 24 6 -0.000000179 -0.000001084 -0.000000397 25 6 -0.000000224 -0.000001632 -0.000000169 26 6 -0.000000304 -0.000002036 -0.000000627 27 6 -0.000000386 -0.000002552 -0.000000330 28 6 -0.000000355 -0.000002766 0.000000187 29 6 -0.000000258 -0.000002272 0.000000661 30 6 -0.000000224 -0.000001817 0.000000393 31 6 -0.000000442 -0.000003238 0.000000526 32 1 0.000000345 0.000002831 -0.000000756 33 1 0.000000295 0.000001870 0.000000786 34 1 0.000000104 0.000001002 -0.000000603 35 1 0.000000260 0.000001120 0.000001130 36 1 0.000000056 0.000000049 0.000000445 37 1 -0.000000233 -0.000001048 -0.000001395 38 1 -0.000000344 -0.000001933 -0.000001057 39 1 -0.000000441 -0.000002893 -0.000000666 40 1 -0.000000247 -0.000002429 0.000001116 41 1 -0.000000149 -0.000001458 0.000000727 42 1 0.000000132 0.000000816 0.000000454 43 1 0.000000097 0.000000764 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000033 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 57 58 59 60 73 DE= -1.18D-11 DEPred=-1.15D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 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 --- 0.00014 0.00189 0.00277 0.00343 0.00827 Eigenvalues --- 0.01199 0.01482 0.01607 0.01664 0.01772 Eigenvalues --- 0.01813 0.01919 0.01963 0.02031 0.02089 Eigenvalues --- 0.02104 0.02150 0.02169 0.02181 0.02191 Eigenvalues --- 0.02206 0.02214 0.02252 0.02285 0.02341 Eigenvalues --- 0.02440 0.02532 0.02585 0.02642 0.02787 Eigenvalues --- 0.02906 0.03370 0.04320 0.05186 0.05730 Eigenvalues --- 0.05798 0.05949 0.06711 0.06774 0.07407 Eigenvalues --- 0.08081 0.08460 0.09147 0.10322 0.12381 Eigenvalues --- 0.13181 0.14474 0.15338 0.15888 0.15979 Eigenvalues --- 0.16002 0.16010 0.16037 0.16060 0.16181 Eigenvalues --- 0.16427 0.16874 0.18102 0.19772 0.20917 Eigenvalues --- 0.21989 0.22240 0.22797 0.23011 0.23838 Eigenvalues --- 0.24005 0.24098 0.24591 0.24711 0.25056 Eigenvalues --- 0.25571 0.26086 0.27687 0.28422 0.28936 Eigenvalues --- 0.29817 0.30175 0.30709 0.32132 0.32511 Eigenvalues --- 0.33288 0.34102 0.34289 0.34859 0.34972 Eigenvalues --- 0.35095 0.35281 0.35288 0.35339 0.35431 Eigenvalues --- 0.35481 0.35580 0.35690 0.35722 0.35966 Eigenvalues --- 0.36218 0.36347 0.38331 0.39813 0.42084 Eigenvalues --- 0.42507 0.43469 0.45775 0.45892 0.46424 Eigenvalues --- 0.46680 0.47325 0.48017 0.49314 0.49988 Eigenvalues --- 0.50854 0.51656 0.52372 0.52674 0.53793 Eigenvalues --- 0.55116 0.55899 0.56882 0.58984 0.61054 Eigenvalues --- 0.64605 0.67337 1.29804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.45737345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97095 0.02905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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-0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.775277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645111 5.301650 7.296117 2 9 0 -1.111912 7.922370 3.842305 3 9 0 3.888821 9.620149 3.882904 4 8 0 3.114677 5.624690 4.903603 5 1 0 3.256984 5.387651 3.965559 6 7 0 5.257058 7.456355 0.950448 7 7 0 4.350000 6.052613 2.458233 8 7 0 4.951466 7.088124 3.082322 9 7 0 2.053994 7.542745 8.479279 10 7 0 -0.390173 9.412788 15.447092 11 6 0 4.556510 6.319394 1.181203 12 6 0 5.483776 7.914232 2.169969 13 6 0 4.939319 7.173530 4.534696 14 6 0 3.539412 6.927143 5.063155 15 6 0 2.419407 8.005659 4.927129 16 6 0 1.063407 7.509831 4.594758 17 6 0 0.117135 8.360878 4.154717 18 6 0 0.345910 9.792178 4.256747 19 6 0 1.633621 10.180306 4.202817 20 6 0 2.659049 9.344710 4.365065 21 6 0 3.075000 7.578028 6.296456 22 6 0 2.295478 6.918106 7.364542 23 6 0 1.007624 5.523157 8.871718 24 6 0 1.323195 6.765215 9.351003 25 6 0 0.953169 7.318332 10.667596 26 6 0 0.298569 6.535059 11.627774 27 6 0 -0.050173 7.068868 12.857981 28 6 0 0.258118 8.404356 13.144494 29 6 0 0.915198 9.196497 12.196866 30 6 0 1.258265 8.651972 10.968386 31 6 0 -0.101015 8.962904 14.419950 32 1 0 4.188765 5.671937 0.398437 33 1 0 6.011308 8.818216 2.437778 34 1 0 0.834138 6.459027 4.721720 35 1 0 -0.485288 10.428240 4.555984 36 1 0 3.702288 8.371918 6.689595 37 1 0 0.442972 4.734772 9.347403 38 1 0 0.061523 5.497322 11.420362 39 1 0 -0.556255 6.459255 13.597881 40 1 0 1.151710 10.229594 12.425600 41 1 0 1.766634 9.256021 10.226506 42 1 0 5.325773 8.148547 4.820417 43 1 0 5.584426 6.391665 4.944431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137914 0.000000 3 F 5.944215 5.281234 0.000000 4 O 2.826323 4.926433 4.195810 0.000000 5 H 3.701101 5.052449 4.280197 0.977940 0.000000 6 N 7.612912 7.010263 3.892735 4.855124 4.167820 7 N 5.593343 5.936676 3.869068 2.772900 1.977091 8 N 5.646197 6.167503 2.860297 2.971952 2.557926 9 N 2.567014 5.627486 5.367388 4.193977 5.144442 10 N 9.353193 11.722343 12.332203 11.738774 12.701539 11 C 6.848666 6.463900 4.317405 4.051883 3.210849 12 C 6.916526 6.804401 2.896236 4.281050 3.816589 13 C 4.688410 6.136576 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677404 3.695131 2.419951 2.480518 2.912064 16 C 3.537200 2.338458 3.597658 2.803007 3.116298 17 C 4.643488 1.341807 3.985632 4.127083 4.328338 18 C 5.575889 2.406904 3.566732 5.045042 5.287627 19 C 5.776670 3.572981 2.345644 4.841308 5.065682 20 C 5.095632 4.064046 1.349328 3.786314 4.021871 21 C 2.868065 4.865352 3.264628 2.399405 3.203740 22 C 1.743728 5.002500 4.686319 2.898316 3.849659 23 C 1.714051 5.961849 7.069293 4.493986 5.398924 24 C 2.543267 6.133066 6.680808 4.928445 5.885596 25 C 3.989068 7.156397 7.742639 6.384682 7.345230 26 C 4.700822 8.032908 9.076932 7.346680 8.293269 27 C 6.077119 9.118013 10.128016 8.681823 9.635297 28 C 6.764174 9.414882 10.021836 9.154166 10.116648 29 C 6.302376 8.690872 8.839902 8.413513 9.367267 30 C 4.985966 7.545268 7.619793 7.027965 7.980617 31 C 8.197727 10.676666 11.286279 10.585141 11.547852 32 H 7.361065 6.709832 5.274453 4.631675 3.697755 33 H 7.418448 7.315429 2.690063 4.966827 4.657165 34 H 2.936787 2.588793 4.475198 2.435172 2.754961 35 H 6.191030 2.679810 4.498764 6.012876 6.305611 36 H 3.745183 5.611209 3.077399 3.329011 4.065036 37 H 2.444231 6.548629 8.099477 5.260924 6.108123 38 H 4.422152 8.042682 9.405274 7.197646 8.111540 39 H 6.774828 9.880320 11.141397 9.474319 10.414930 40 H 7.130194 9.171707 8.991154 9.035420 9.972406 41 H 4.923311 7.129002 6.699070 6.583090 7.508987 42 H 5.270786 6.515493 2.260392 3.356445 3.554323 43 H 4.715588 6.956916 3.798029 2.586422 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614010 6.142407 0.000000 10 N 15.680292 14.229212 13.668384 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412798 12 C 1.322227 2.198674 1.340968 7.190883 14.595580 13 C 3.609402 2.432169 1.454933 4.901138 12.349015 14 C 4.488289 2.864868 2.437932 3.775624 11.377444 15 C 4.916095 3.692834 3.264431 3.600775 10.979225 16 C 5.556129 4.182094 4.193125 4.008971 11.113384 17 C 6.124077 5.111095 5.112797 4.808596 11.352604 18 C 6.364516 5.766431 5.468302 5.080086 11.220944 19 C 5.579168 5.240242 4.671744 5.041980 11.450701 20 C 4.687766 4.163319 3.463061 4.532099 11.494073 21 C 5.775465 4.322554 3.753904 2.410065 9.955295 22 C 7.085286 5.389064 5.041884 1.300433 8.874895 23 C 9.194643 7.251523 7.177751 2.308167 7.766506 24 C 9.301736 7.561721 7.250172 1.377869 6.863495 25 C 10.628523 8.974082 8.577632 2.459860 5.388403 26 C 11.808501 10.036300 9.745773 3.742990 4.831447 27 C 13.042477 11.337948 10.980905 4.881098 3.508996 28 C 13.212982 11.682053 11.180666 5.072650 2.595991 29 C 12.180385 10.794574 10.188798 4.225187 3.509237 30 C 10.852600 9.420095 8.847336 2.838877 4.832701 31 C 14.574160 13.090607 12.553254 6.477074 1.158028 32 H 2.151769 2.100874 3.128983 8.564880 16.168570 33 H 2.153070 3.226286 2.128831 7.333955 14.511193 34 H 5.897405 4.201170 4.476135 4.096552 11.191838 35 H 7.403143 6.850304 6.548767 5.492383 10.938758 36 H 6.016093 4.868586 4.027529 2.570481 9.722418 37 H 10.054417 8.028838 8.069450 3.351678 7.732022 38 H 11.851181 9.950836 9.796178 4.099227 5.634665 39 H 13.955157 12.179017 11.887281 5.847003 3.488627 40 H 12.498955 11.270520 10.564271 4.858675 3.489125 41 H 10.073088 8.790999 8.116791 2.463878 5.650745 42 H 3.931986 3.305296 2.070163 4.945585 12.132460 43 H 4.146400 2.796416 2.086418 5.126801 12.455076 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058743 3.622902 1.516482 0.000000 15 C 4.630622 4.123184 2.682611 1.560804 0.000000 16 C 5.027053 5.057945 3.890938 2.586410 1.481571 17 C 5.719921 5.739299 4.980727 3.820056 2.454232 18 C 6.264850 5.854827 5.294713 4.365452 2.817881 19 C 5.707895 4.908285 4.480902 3.867207 2.423051 20 C 4.784336 3.852766 3.153162 2.665896 1.471870 21 C 5.472188 4.789899 2.596749 1.469817 1.577253 22 C 6.610931 6.175849 3.881130 2.616073 2.671912 23 C 8.507208 8.406343 6.082082 4.783960 4.869879 24 C 8.797654 8.378421 6.036547 4.829439 4.723457 25 C 10.196745 9.648377 7.315930 6.184775 5.964498 26 C 11.283059 10.873756 8.500351 7.331509 7.180478 27 C 12.574991 12.065357 9.704796 8.582804 8.359116 28 C 12.881909 12.165029 9.877105 8.846304 8.506187 29 C 11.953313 11.093006 8.887902 7.932610 7.518631 30 C 10.588120 9.788327 7.558328 6.561282 6.185689 31 C 14.280935 13.503764 11.239443 10.244347 9.868257 32 H 1.080351 3.137398 4.463938 4.874094 5.393138 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139145 5.499836 4.171092 2.766625 2.224262 35 H 7.327447 6.902393 6.326132 5.358461 3.800513 36 H 5.940112 4.879569 2.758617 2.181562 2.210479 37 H 9.280035 9.329214 7.023306 5.722693 5.843271 38 H 11.212541 10.991453 8.603195 7.386080 7.349384 39 H 13.428843 13.007541 10.623223 9.478131 9.296659 40 H 12.382197 11.371265 9.271024 8.415041 7.923384 41 H 9.910837 8.973590 6.841009 5.935201 5.483877 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063349 3.637684 2.650368 22 C 3.088664 4.138810 4.660419 4.590916 3.875236 23 C 4.716182 5.576354 6.321421 6.624163 6.135257 24 C 4.821184 5.567953 6.005750 6.185711 5.770431 25 C 6.076857 6.648567 6.898382 7.102625 6.836529 26 C 7.141322 7.695006 8.058729 8.378555 8.137134 27 C 8.349573 8.800232 9.030755 9.350298 9.200487 28 C 8.634041 8.990988 8.995878 9.219522 9.150252 29 C 7.788380 8.124735 7.982757 8.086336 8.024966 30 C 6.478085 6.914694 6.868665 6.946194 6.785714 31 C 10.000085 10.285185 10.206769 10.434598 10.433812 32 H 5.545703 6.157776 6.828651 6.428643 5.618134 33 H 5.553932 6.156161 6.029427 4.912717 3.902471 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381913 3.705902 2.727290 37 H 5.538369 6.341830 7.176458 7.585397 7.140463 38 H 7.186295 7.809778 8.357274 8.746129 8.445516 39 H 9.207782 9.656240 9.958869 10.339681 10.193573 40 H 8.290175 8.542245 8.220147 8.237040 8.247867 41 H 5.938038 6.355214 6.159865 6.095639 5.929650 42 H 4.315860 5.255297 5.274304 4.259279 2.957967 43 H 4.670351 5.864530 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100762 4.723295 3.020356 2.507292 1.401413 27 C 7.285572 5.975172 4.404368 3.778523 2.422130 28 C 7.450722 6.306157 5.207657 4.267522 2.792413 29 C 6.488376 5.517933 4.955661 3.765173 2.422315 30 C 5.126481 4.131560 3.774694 2.485959 1.400768 31 C 8.831540 7.726782 6.621467 5.705474 4.230376 32 H 6.297641 7.325578 9.051976 9.463360 10.891984 33 H 5.004935 6.456843 8.791464 8.601506 9.775701 34 H 2.958618 3.054632 4.257749 4.665103 6.008828 35 H 4.881454 5.285991 6.701804 6.299251 7.006603 36 H 1.085500 2.132660 4.487573 3.914675 4.948959 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.297999 4.843434 2.718706 2.735254 2.162814 39 H 8.230946 6.870039 5.065434 4.654236 3.406310 40 H 6.949550 6.155361 5.899270 4.635135 3.406676 41 H 4.469090 3.733143 4.042997 2.677174 2.147307 42 H 2.751394 4.143579 6.477046 6.201650 7.348363 43 H 3.087499 4.117191 6.093029 6.141296 7.420369 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915394 13.234812 13.615361 12.741337 11.366277 33 H 11.059124 12.181232 12.161589 11.016044 9.766797 34 H 6.927207 8.206867 8.663673 7.961037 6.633982 35 H 8.110580 8.966486 8.855014 7.865216 6.878517 36 H 6.272557 7.336750 7.316358 6.227186 4.935558 37 H 2.908947 4.244450 5.283741 5.315018 4.317029 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614885 9.729797 9.748684 8.658140 7.388883 43 H 8.522202 9.738152 9.983062 9.070093 7.753238 31 32 33 34 35 31 C 0.000000 32 H 15.027824 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059800 5.528454 6.130682 0.000000 35 H 9.979614 7.858395 7.020308 4.186048 0.000000 36 H 8.635553 6.863324 4.858878 3.969631 5.129965 37 H 6.625991 9.746447 9.768511 4.952071 7.498996 38 H 4.586306 11.770617 11.274533 6.811285 8.469512 39 H 2.674192 14.048502 13.162275 8.984399 9.874907 40 H 2.674183 13.215468 11.196619 8.582994 8.040528 41 H 4.599892 10.737937 8.881059 6.244629 6.212895 42 H 11.057317 5.194255 2.568147 4.799896 6.247828 43 H 11.345527 4.809567 3.514781 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625604 2.241460 0.000000 39 H 8.337739 4.694556 2.459381 0.000000 40 H 6.546615 6.338033 4.959174 4.301958 0.000000 41 H 4.127727 4.792347 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848763 10.700274 8.921456 43 H 3.241827 6.968932 8.558037 10.611067 9.505081 41 42 43 41 H 0.000000 42 H 6.566564 0.000000 43 H 7.119016 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277562 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3775348867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000020 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2500 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1790 1299. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000099 -0.000000235 -0.000001056 2 9 0.000000307 0.000001510 0.000000006 3 9 0.000000375 0.000001324 0.000001002 4 8 0.000000051 0.000000778 -0.000000769 5 1 0.000000094 0.000001279 -0.000000951 6 7 0.000000309 0.000002599 0.000000171 7 7 0.000000193 0.000001866 -0.000000505 8 7 0.000000181 0.000001545 -0.000000112 9 7 -0.000000195 -0.000000663 0.000000070 10 7 -0.000000501 -0.000003698 0.000000653 11 6 0.000000294 0.000002525 -0.000000358 12 6 0.000000360 0.000002025 0.000000344 13 6 0.000000210 0.000000943 -0.000000060 14 6 0.000000102 0.000000823 -0.000000263 15 6 0.000000137 0.000000896 0.000000184 16 6 0.000000092 0.000001028 -0.000000123 17 6 0.000000068 0.000001357 0.000000127 18 6 0.000000411 0.000001246 0.000000949 19 6 0.000000274 0.000001074 0.000001209 20 6 -0.000000094 0.000001261 0.000000626 21 6 0.000000107 0.000000217 0.000000091 22 6 -0.000000043 -0.000000234 -0.000000216 23 6 -0.000000152 -0.000000821 -0.000000955 24 6 -0.000000134 -0.000001041 -0.000000532 25 6 -0.000000235 -0.000001646 -0.000000219 26 6 -0.000000308 -0.000002037 -0.000000575 27 6 -0.000000373 -0.000002577 -0.000000376 28 6 -0.000000366 -0.000002679 0.000000287 29 6 -0.000000297 -0.000002333 0.000000645 30 6 -0.000000207 -0.000001793 0.000000420 31 6 -0.000000363 -0.000003319 0.000000416 32 1 0.000000312 0.000002843 -0.000000722 33 1 0.000000335 0.000001876 0.000000776 34 1 0.000000091 0.000000960 -0.000000560 35 1 0.000000209 0.000001138 0.000001087 36 1 0.000000053 0.000000087 0.000000448 37 1 -0.000000227 -0.000001011 -0.000001387 38 1 -0.000000332 -0.000001945 -0.000001052 39 1 -0.000000442 -0.000002891 -0.000000669 40 1 -0.000000265 -0.000002418 0.000001107 41 1 -0.000000153 -0.000001465 0.000000718 42 1 0.000000154 0.000000845 0.000000442 43 1 0.000000066 0.000000761 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000056 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 57 58 59 60 74 DE= -1.82D-11 DEPred=-3.78D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 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 --- 0.00016 0.00184 0.00261 0.00362 0.00808 Eigenvalues --- 0.01159 0.01478 0.01609 0.01664 0.01770 Eigenvalues --- 0.01816 0.01921 0.01956 0.02032 0.02090 Eigenvalues --- 0.02106 0.02150 0.02168 0.02177 0.02192 Eigenvalues --- 0.02206 0.02218 0.02254 0.02282 0.02340 Eigenvalues --- 0.02441 0.02534 0.02586 0.02642 0.02796 Eigenvalues --- 0.02919 0.03326 0.04332 0.05198 0.05693 Eigenvalues --- 0.05798 0.05929 0.06711 0.06769 0.07405 Eigenvalues --- 0.08130 0.08514 0.09133 0.10217 0.12388 Eigenvalues --- 0.13150 0.14448 0.15325 0.15889 0.15974 Eigenvalues --- 0.16002 0.16010 0.16039 0.16067 0.16182 Eigenvalues --- 0.16419 0.16888 0.18106 0.19771 0.20902 Eigenvalues --- 0.21991 0.22219 0.22787 0.22999 0.23838 Eigenvalues --- 0.23978 0.24102 0.24584 0.24714 0.25071 Eigenvalues --- 0.25553 0.26121 0.27664 0.28506 0.28977 Eigenvalues --- 0.29892 0.30342 0.30808 0.32141 0.32532 Eigenvalues --- 0.33448 0.34204 0.34343 0.34937 0.34981 Eigenvalues --- 0.35114 0.35287 0.35316 0.35364 0.35431 Eigenvalues --- 0.35492 0.35583 0.35683 0.35736 0.35974 Eigenvalues --- 0.36225 0.36505 0.38283 0.39800 0.42087 Eigenvalues --- 0.42512 0.43657 0.45796 0.46010 0.46436 Eigenvalues --- 0.46681 0.47207 0.48009 0.49382 0.49854 Eigenvalues --- 0.50845 0.51891 0.52328 0.52703 0.53801 Eigenvalues --- 0.55179 0.55838 0.57016 0.58951 0.60842 Eigenvalues --- 0.64614 0.67778 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.65051228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56170040D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 0.00000 0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 0.00000 0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 -0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 -0.00000 0.00000 0.00000 0.00000 2.51841 R32 2.79268 0.00000 0.00000 0.00000 0.00000 2.79268 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 -0.00000 0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 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2.09745 A7 2.27355 -0.00000 0.00000 -0.00000 -0.00000 2.27355 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 A9 1.99861 0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15959 -0.00000 0.00000 0.00000 0.00000 2.15959 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14201 0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A16 1.88816 0.00000 0.00000 -0.00000 -0.00000 1.88816 A17 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A18 1.96310 0.00000 0.00000 0.00000 0.00000 1.96310 A19 1.87329 0.00000 0.00000 -0.00000 -0.00000 1.87329 A20 1.91045 -0.00000 0.00000 0.00000 0.00000 1.91045 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97947 A22 2.00587 -0.00000 0.00000 -0.00000 -0.00000 2.00587 A23 2.00199 -0.00000 0.00000 0.00000 0.00000 2.00199 A24 2.11739 0.00000 0.00000 0.00000 0.00000 2.11739 A25 2.10846 0.00000 0.00000 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-0.00000 3.13882 D97 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D98 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13327 0.00000 0.00000 -0.00001 -0.00001 3.13326 D100 -0.00552 0.00000 0.00000 -0.00001 -0.00001 -0.00552 D101 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D103 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D104 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D107 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.541857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645137 5.301630 7.296126 2 9 0 -1.111899 7.922439 3.842361 3 9 0 3.888865 9.620134 3.882924 4 8 0 3.114664 5.624677 4.903593 5 1 0 3.256946 5.387651 3.965541 6 7 0 5.257031 7.456360 0.950434 7 7 0 4.349944 6.052625 2.458208 8 7 0 4.951455 7.088104 3.082306 9 7 0 2.054011 7.542731 8.479280 10 7 0 -0.390254 9.412813 15.447049 11 6 0 4.556447 6.319420 1.181180 12 6 0 5.483782 7.914209 2.169960 13 6 0 4.939327 7.173490 4.534681 14 6 0 3.539421 6.927122 5.063152 15 6 0 2.419433 8.005658 4.927145 16 6 0 1.063421 7.509855 4.594784 17 6 0 0.117160 8.360923 4.154762 18 6 0 0.345960 9.792218 4.256802 19 6 0 1.633677 10.180326 4.202863 20 6 0 2.659091 9.344710 4.365091 21 6 0 3.075031 7.578004 6.296464 22 6 0 2.295503 6.918087 7.364548 23 6 0 1.007643 5.523143 8.871723 24 6 0 1.323209 6.765204 9.351004 25 6 0 0.953170 7.318327 10.667590 26 6 0 0.298668 6.535023 11.627809 27 6 0 -0.050095 7.068840 12.858007 28 6 0 0.258079 8.404366 13.144470 29 6 0 0.915065 9.196536 12.196801 30 6 0 1.258154 8.652003 10.968330 31 6 0 -0.101076 8.962923 14.419915 32 1 0 4.188669 5.671989 0.398408 33 1 0 6.011349 8.818170 2.437777 34 1 0 0.834135 6.459055 4.721742 35 1 0 -0.485224 10.428291 4.556053 36 1 0 3.702335 8.371881 6.689603 37 1 0 0.442980 4.734765 9.347407 38 1 0 0.061720 5.497256 11.420438 39 1 0 -0.556102 6.459203 13.597940 40 1 0 1.151489 10.229662 12.425497 41 1 0 1.766451 9.256075 10.226419 42 1 0 5.325803 8.148496 4.820411 43 1 0 5.584424 6.391607 4.944399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137936 0.000000 3 F 5.944219 5.281236 0.000000 4 O 2.826320 4.926434 4.195810 0.000000 5 H 3.701098 5.052438 4.280194 0.977940 0.000000 6 N 7.612913 7.010259 3.892723 4.855127 4.167825 7 N 5.593337 5.936650 3.869048 2.772898 1.977091 8 N 5.646194 6.167500 2.860291 2.971953 2.557930 9 N 2.567015 5.627449 5.367381 4.193978 5.144440 10 N 9.353191 11.722234 12.332186 11.738777 12.701536 11 C 6.848663 6.463876 4.317384 4.051883 3.210851 12 C 6.916526 6.804410 2.896237 4.281054 3.816596 13 C 4.688403 6.136577 2.741227 2.421635 2.518640 14 C 3.349135 4.910780 2.960973 1.379217 1.911678 15 C 3.677413 3.695130 2.419951 2.480518 2.912056 16 C 3.537216 2.338458 3.597659 2.803008 3.116288 17 C 4.643507 1.341807 3.985633 4.127084 4.328327 18 C 5.575906 2.406904 3.566732 5.045042 5.287616 19 C 5.776684 3.572982 2.345644 4.841309 5.065674 20 C 5.095641 4.064046 1.349328 3.786313 4.021863 21 C 2.868065 4.865351 3.264628 2.399405 3.203738 22 C 1.743728 5.002491 4.686317 2.898316 3.849657 23 C 1.714051 5.961842 7.069292 4.493985 5.398920 24 C 2.543267 6.133033 6.680802 4.928446 5.885592 25 C 3.989067 7.156341 7.742630 6.384683 7.345227 26 C 4.700821 8.032922 9.076931 7.346676 8.293264 27 C 6.077118 9.118001 10.128012 8.681821 9.635293 28 C 6.764172 9.414793 10.021822 9.154168 10.116645 29 C 6.302373 8.690718 8.839879 8.413519 9.367265 30 C 4.985964 7.545121 7.619770 7.027971 7.980615 31 C 8.197725 10.676564 11.286263 10.585143 11.547849 32 H 7.361062 6.709795 5.274427 4.631674 3.697755 33 H 7.418451 7.315453 2.690081 4.966833 4.657173 34 H 2.936802 2.588794 4.475200 2.435173 2.754952 35 H 6.191050 2.679808 4.498764 6.012876 6.305600 36 H 3.745180 5.611206 3.077398 3.329012 4.065036 37 H 2.444232 6.548622 8.099477 5.260924 6.108121 38 H 4.422152 8.042770 9.405279 7.197637 8.111533 39 H 6.774827 9.880349 11.141398 9.474314 10.414925 40 H 7.130191 9.171500 8.991123 9.035429 9.972405 41 H 4.923309 7.128792 6.699037 6.583100 7.508986 42 H 5.270780 6.515496 2.260396 3.356444 3.554327 43 H 4.715575 6.956915 3.798030 2.586419 2.717212 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182317 6.614002 6.142409 0.000000 10 N 15.680286 14.229206 13.668393 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811590 15.412785 12 C 1.322227 2.198675 1.340968 7.190886 14.595588 13 C 3.609401 2.432170 1.454933 4.901148 12.349039 14 C 4.488287 2.864861 2.437931 3.775625 11.377447 15 C 4.916088 3.692812 3.264425 3.600763 10.979198 16 C 5.556124 4.182070 4.193122 4.008947 11.113328 17 C 6.124070 5.111067 5.112792 4.808564 11.352519 18 C 6.364505 5.766402 5.468296 5.080054 11.220854 19 C 5.579155 5.240214 4.671737 5.041957 11.450637 20 C 4.687754 4.163293 3.463053 4.532085 11.494038 21 C 5.775461 4.322544 3.753902 2.410065 9.955296 22 C 7.085284 5.389056 5.041883 1.300433 8.874895 23 C 9.194642 7.251517 7.177751 2.308167 7.766502 24 C 9.301732 7.561714 7.250173 1.377869 6.863494 25 C 10.628518 8.974075 8.577635 2.459860 5.388403 26 C 11.808495 10.036291 9.745766 3.742986 4.831447 27 C 13.042471 11.337939 10.980902 4.881095 3.508996 28 C 13.212976 11.682047 11.180673 5.072650 2.595991 29 C 12.180379 10.794571 10.188814 4.225190 3.509237 30 C 10.852595 9.420091 8.847351 2.838881 4.832701 31 C 14.574154 13.090601 12.553262 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564866 16.168546 33 H 2.153070 3.226287 2.128831 7.333964 14.511212 34 H 5.897406 4.201153 4.476135 4.096528 11.191783 35 H 7.403131 6.850275 6.548760 5.492348 10.938647 36 H 6.016088 4.868578 4.027527 2.570487 9.722431 37 H 10.054418 8.028834 8.069451 3.351677 7.732014 38 H 11.851174 9.950822 9.796160 4.099220 5.634666 39 H 13.955151 12.179007 11.887272 5.846999 3.488627 40 H 12.498949 11.270519 10.564295 4.858680 3.489124 41 H 10.073083 8.790997 8.116815 2.463886 5.650745 42 H 3.931984 3.305295 2.070163 4.945594 12.132487 43 H 4.146401 2.796425 2.086419 5.126820 12.455124 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537124 0.000000 14 C 4.058738 3.622905 1.516482 0.000000 15 C 4.630603 4.123187 2.682611 1.560804 0.000000 16 C 5.027033 5.057950 3.890938 2.586410 1.481570 17 C 5.719895 5.739306 4.980727 3.820056 2.454232 18 C 6.264820 5.854831 5.294712 4.365451 2.817880 19 C 5.707866 4.908287 4.480902 3.867207 2.423051 20 C 4.784311 3.852767 3.153162 2.665895 1.471870 21 C 5.472180 4.789900 2.596750 1.469817 1.577254 22 C 6.610924 6.175850 3.881132 2.616073 2.671910 23 C 8.507204 8.406345 6.082082 4.783960 4.869879 24 C 8.797646 8.378423 6.036553 4.829439 4.723448 25 C 10.196734 9.648380 7.315941 6.184776 5.964483 26 C 11.283050 10.873751 8.500343 7.331504 7.180481 27 C 12.574981 12.065355 9.704795 8.582801 8.359113 28 C 12.881896 12.165035 9.877125 8.846307 8.506165 29 C 11.953299 11.093019 8.887940 7.932618 7.518591 30 C 10.588106 9.788339 7.558365 6.561290 6.185648 31 C 14.280922 13.503771 11.239466 10.244351 9.868232 32 H 1.080351 3.137398 4.463939 4.874086 5.393113 33 H 3.152702 1.080370 2.872492 4.071742 4.445109 34 H 5.139133 5.499844 4.171093 2.766626 2.224262 35 H 7.327416 6.902397 6.326132 5.358460 3.800512 36 H 5.940104 4.879569 2.758619 2.181562 2.210479 37 H 9.280032 9.329217 7.023308 5.722693 5.843271 38 H 11.212534 10.991440 8.603166 7.386068 7.349404 39 H 13.428835 13.007534 10.623211 9.478125 9.296666 40 H 12.382180 11.371285 9.271077 8.415052 7.923330 41 H 9.910820 8.973610 6.841066 5.935214 5.483815 42 H 4.145049 2.665471 1.087033 2.177577 2.911835 43 H 3.901764 3.166379 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063347 3.637684 2.650369 22 C 3.088658 4.138803 4.660411 4.590912 3.875234 23 C 4.716178 5.576350 6.321417 6.624162 6.135257 24 C 4.821164 5.567927 6.005724 6.185694 5.770421 25 C 6.076826 6.648523 6.898336 7.102593 6.836511 26 C 7.141330 7.695018 8.058741 8.378563 8.137138 27 C 8.349567 8.800224 9.030746 9.350292 9.200483 28 C 8.633993 8.990917 8.995804 9.219470 9.150223 29 C 7.788296 8.124611 7.982625 8.086241 8.024915 30 C 6.478002 6.914572 6.868537 6.946102 6.785664 31 C 10.000033 10.285106 10.206686 10.434539 10.433780 32 H 5.545673 6.157739 6.828609 6.428604 5.618101 33 H 5.553950 6.156183 6.029449 4.912739 3.902488 34 H 1.082992 2.110124 3.400656 3.841401 3.432881 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381910 3.705900 2.727290 37 H 5.538366 6.341825 7.176455 7.585396 7.140463 38 H 7.186342 7.809847 8.357342 8.746175 8.445540 39 H 9.207797 9.656264 9.958893 10.339698 10.193582 40 H 8.290064 8.542077 8.219964 8.236908 8.247796 41 H 5.937916 6.355036 6.159673 6.095498 5.929572 42 H 4.315863 5.255301 5.274307 4.259283 2.957972 43 H 4.670350 5.864530 6.283187 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539841 1.475220 0.000000 26 C 6.100758 4.723292 3.020358 2.507292 1.401413 27 C 7.285569 5.975169 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207654 4.267521 2.792412 29 C 6.488380 5.517935 4.955657 3.765172 2.422314 30 C 5.126485 4.131562 3.774690 2.485958 1.400768 31 C 8.831541 7.726781 6.621464 5.705473 4.230375 32 H 6.297630 7.325568 9.051969 9.463347 10.891968 33 H 5.004941 6.456850 8.791470 8.601513 9.775711 34 H 2.958616 3.054624 4.257743 4.665081 6.008796 35 H 4.881453 5.285984 6.701801 6.299222 7.006550 36 H 1.085500 2.132662 4.487574 3.914678 4.948966 37 H 4.931527 3.482881 1.080120 2.213029 2.945840 38 H 6.297989 4.843427 2.718711 2.735252 2.162814 39 H 8.230941 6.870036 5.065435 4.654236 3.406309 40 H 6.949557 6.155363 5.899265 4.635134 3.406675 41 H 4.469100 3.733147 4.042991 2.677173 2.147307 42 H 2.751394 4.143581 6.477046 6.201656 7.348375 43 H 3.087502 4.117196 6.093031 6.141310 7.420393 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915384 13.234799 13.615340 12.741310 11.366250 33 H 11.059122 12.181234 12.161604 11.016071 9.766822 34 H 6.927211 8.206857 8.663626 7.960958 6.633903 35 H 8.110596 8.966476 8.854924 7.865053 6.878362 36 H 6.272549 7.336747 7.316368 6.227211 4.935584 37 H 2.908950 4.244449 5.283735 5.315009 4.317020 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614875 9.729795 9.748705 8.658183 7.388925 43 H 8.522192 9.738154 9.983100 9.070163 7.753305 31 32 33 34 35 31 C 0.000000 32 H 15.027801 0.000000 33 H 13.451926 4.168891 0.000000 34 H 10.059748 5.528434 6.130699 0.000000 35 H 9.979512 7.858352 7.020331 4.186048 0.000000 36 H 8.635565 6.863314 4.858883 3.969629 5.129962 37 H 6.625984 9.746443 9.768517 4.952065 7.498992 38 H 4.586307 11.770615 11.274518 6.811329 8.469595 39 H 2.674192 14.048494 13.162271 8.984411 9.874938 40 H 2.674183 13.215434 11.196655 8.582891 8.040300 41 H 4.599892 10.737905 8.881095 6.244517 6.212663 42 H 11.057342 5.194253 2.568147 4.799899 6.247831 43 H 11.345571 4.809575 3.514773 4.755982 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.625582 2.241475 0.000000 39 H 8.337729 4.694559 2.459382 0.000000 40 H 6.546651 6.338022 4.959174 4.301959 0.000000 41 H 4.127773 4.792336 4.296570 4.958215 2.482336 42 H 2.485846 7.482595 8.848729 10.700259 8.921518 43 H 3.241833 6.968934 8.557990 10.611050 9.505177 41 42 43 41 H 0.000000 42 H 6.566631 0.000000 43 H 7.119117 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277582 0.0637771 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3793146777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000033 0.000035 -0.000022 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2459 1695. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1790 1299. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000000146 -0.000001090 2 9 0.000000168 0.000001475 -0.000000081 3 9 0.000000159 0.000001271 0.000001007 4 8 0.000000037 0.000000989 -0.000000799 5 1 0.000000165 0.000001284 -0.000000849 6 7 0.000000478 0.000002603 0.000000007 7 7 0.000000248 0.000001922 -0.000000556 8 7 0.000000281 0.000001685 -0.000000002 9 7 -0.000000030 -0.000000738 -0.000000128 10 7 -0.000000426 -0.000003707 0.000000700 11 6 0.000000348 0.000002508 -0.000000340 12 6 0.000000154 0.000001875 0.000000203 13 6 0.000000059 0.000000977 -0.000000038 14 6 0.000000082 0.000000548 -0.000000172 15 6 0.000000273 0.000000968 0.000000244 16 6 0.000000131 0.000001106 -0.000000074 17 6 0.000000187 0.000001175 0.000000290 18 6 0.000000094 0.000001277 0.000000786 19 6 0.000000296 0.000001321 0.000001017 20 6 0.000000329 0.000001024 0.000001035 21 6 -0.000000096 0.000000254 -0.000000093 22 6 -0.000000042 -0.000000160 -0.000000281 23 6 -0.000000181 -0.000000797 -0.000001069 24 6 -0.000000190 -0.000001096 -0.000000293 25 6 -0.000000244 -0.000001620 -0.000000183 26 6 -0.000000294 -0.000002034 -0.000000580 27 6 -0.000000388 -0.000002594 -0.000000326 28 6 -0.000000341 -0.000002736 0.000000224 29 6 -0.000000228 -0.000002298 0.000000622 30 6 -0.000000253 -0.000001727 0.000000404 31 6 -0.000000478 -0.000003282 0.000000481 32 1 0.000000349 0.000002846 -0.000000726 33 1 0.000000279 0.000001843 0.000000790 34 1 0.000000114 0.000001079 -0.000000613 35 1 0.000000244 0.000001111 0.000001134 36 1 0.000000031 0.000000001 0.000000457 37 1 -0.000000228 -0.000001014 -0.000001350 38 1 -0.000000360 -0.000001951 -0.000001072 39 1 -0.000000452 -0.000002885 -0.000000688 40 1 -0.000000224 -0.000002433 0.000001129 41 1 -0.000000136 -0.000001499 0.000000749 42 1 0.000000132 0.000000806 0.000000458 43 1 0.000000078 0.000000767 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001089 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 0.000000052 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 31 57 58 59 60 75 DE= 6.82D-12 DEPred=-2.54D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 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 --- 0.00014 0.00184 0.00268 0.00347 0.00806 Eigenvalues --- 0.01192 0.01486 0.01612 0.01656 0.01766 Eigenvalues --- 0.01813 0.01921 0.01959 0.02036 0.02090 Eigenvalues --- 0.02105 0.02150 0.02170 0.02176 0.02192 Eigenvalues --- 0.02206 0.02220 0.02258 0.02284 0.02338 Eigenvalues --- 0.02457 0.02533 0.02588 0.02645 0.02800 Eigenvalues --- 0.02910 0.03345 0.04341 0.05184 0.05714 Eigenvalues --- 0.05800 0.05956 0.06711 0.06755 0.07412 Eigenvalues --- 0.08072 0.08492 0.09157 0.10307 0.12411 Eigenvalues --- 0.13165 0.14434 0.15363 0.15889 0.15971 Eigenvalues --- 0.16002 0.16010 0.16040 0.16050 0.16186 Eigenvalues --- 0.16427 0.16901 0.18108 0.19720 0.20887 Eigenvalues --- 0.22006 0.22234 0.22836 0.22969 0.23859 Eigenvalues --- 0.24008 0.24124 0.24594 0.24716 0.25068 Eigenvalues --- 0.25605 0.26125 0.27701 0.28494 0.28977 Eigenvalues --- 0.29827 0.30265 0.30745 0.32139 0.32519 Eigenvalues --- 0.33316 0.34151 0.34332 0.34904 0.34973 Eigenvalues --- 0.35089 0.35285 0.35326 0.35360 0.35432 Eigenvalues --- 0.35487 0.35584 0.35683 0.35750 0.35970 Eigenvalues --- 0.36230 0.36385 0.38267 0.39814 0.42088 Eigenvalues --- 0.42509 0.43511 0.45776 0.45937 0.46471 Eigenvalues --- 0.46803 0.47243 0.48035 0.49372 0.50035 Eigenvalues --- 0.50890 0.51901 0.52348 0.52757 0.53931 Eigenvalues --- 0.55173 0.56419 0.57025 0.58932 0.61174 Eigenvalues --- 0.64614 0.67426 1.29773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.21536658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33917 0.66083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 0.00000 0.00000 -0.00000 0.00000 2.79976 R24 2.78143 -0.00000 0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 -0.00000 -0.00000 0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 -0.00000 0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 0.00000 2.74587 R29 2.54360 0.00000 -0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R31 2.51841 0.00000 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-0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.695548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645152 5.301628 7.296131 2 9 0 -1.111905 7.922404 3.842360 3 9 0 3.888844 9.620141 3.882916 4 8 0 3.114677 5.624681 4.903597 5 1 0 3.256966 5.387651 3.965548 6 7 0 5.257027 7.456365 0.950432 7 7 0 4.349962 6.052623 2.458213 8 7 0 4.951457 7.088115 3.082306 9 7 0 2.054011 7.542735 8.479280 10 7 0 -0.390244 9.412814 15.447053 11 6 0 4.556460 6.319415 1.181184 12 6 0 5.483770 7.914224 2.169956 13 6 0 4.939328 7.173508 4.534681 14 6 0 3.539423 6.927129 5.063153 15 6 0 2.419426 8.005656 4.927143 16 6 0 1.063419 7.509841 4.594784 17 6 0 0.117149 8.360900 4.154759 18 6 0 0.345938 9.792196 4.256795 19 6 0 1.633652 10.180315 4.202854 20 6 0 2.659073 9.344708 4.365085 21 6 0 3.075028 7.578011 6.296462 22 6 0 2.295506 6.918090 7.364549 23 6 0 1.007657 5.523140 8.871727 24 6 0 1.323213 6.765204 9.351005 25 6 0 0.953172 7.318328 10.667591 26 6 0 0.298605 6.535046 11.627783 27 6 0 -0.050156 7.068863 12.857982 28 6 0 0.258085 8.404368 13.144472 29 6 0 0.915134 9.196517 12.196830 30 6 0 1.258220 8.651984 10.968358 31 6 0 -0.101069 8.962924 14.419918 32 1 0 4.188693 5.671974 0.398416 33 1 0 6.011323 8.818195 2.437768 34 1 0 0.834141 6.459039 4.721745 35 1 0 -0.485251 10.428264 4.556044 36 1 0 3.702326 8.371894 6.689600 37 1 0 0.443006 4.734756 9.347415 38 1 0 0.061599 5.497297 11.420389 39 1 0 -0.556214 6.459243 13.597893 40 1 0 1.151608 10.229626 12.425547 41 1 0 1.766566 9.256040 10.226467 42 1 0 5.325794 8.148519 4.820406 43 1 0 5.584431 6.391633 4.944402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137934 0.000000 3 F 5.944219 5.281236 0.000000 4 O 2.826320 4.926434 4.195810 0.000000 5 H 3.701098 5.052443 4.280195 0.977940 0.000000 6 N 7.612912 7.010259 3.892726 4.855126 4.167823 7 N 5.593338 5.936661 3.869055 2.772898 1.977090 8 N 5.646194 6.167502 2.860293 2.971953 2.557928 9 N 2.567014 5.627451 5.367382 4.193978 5.144440 10 N 9.353192 11.722245 12.332187 11.738777 12.701537 11 C 6.848663 6.463884 4.317391 4.051883 3.210849 12 C 6.916525 6.804406 2.896235 4.281052 3.816593 13 C 4.688404 6.136577 2.741227 2.421635 2.518639 14 C 3.349135 4.910780 2.960973 1.379217 1.911678 15 C 3.677413 3.695130 2.419951 2.480518 2.912059 16 C 3.537215 2.338458 3.597659 2.803008 3.116293 17 C 4.643506 1.341807 3.985633 4.127084 4.328332 18 C 5.575906 2.406903 3.566732 5.045043 5.287621 19 C 5.776684 3.572982 2.345644 4.841309 5.065678 20 C 5.095641 4.064046 1.349329 3.786314 4.021867 21 C 2.868065 4.865351 3.264628 2.399405 3.203739 22 C 1.743728 5.002491 4.686318 2.898316 3.849657 23 C 1.714051 5.961841 7.069292 4.493985 5.398921 24 C 2.543267 6.133033 6.680803 4.928446 5.885593 25 C 3.989067 7.156343 7.742630 6.384683 7.345228 26 C 4.700821 8.032878 9.076927 7.346680 8.293267 27 C 6.077119 9.117966 10.128008 8.681824 9.635295 28 C 6.764173 9.414800 10.021823 9.154168 10.116646 29 C 6.302375 8.690766 8.839885 8.413515 9.367264 30 C 4.985965 7.545173 7.619777 7.027967 7.980615 31 C 8.197726 10.676573 11.286264 10.585143 11.547850 32 H 7.361062 6.709808 5.274436 4.631674 3.697754 33 H 7.418448 7.315442 2.690072 4.966831 4.657170 34 H 2.936801 2.588794 4.475199 2.435173 2.754957 35 H 6.191049 2.679808 4.498764 6.012877 6.305605 36 H 3.745180 5.611207 3.077399 3.329012 4.065036 37 H 2.444231 6.548625 8.099477 5.260923 6.108120 38 H 4.422153 8.042686 9.405272 7.197645 8.111538 39 H 6.774828 9.880287 11.141391 9.474319 10.414928 40 H 7.130193 9.171579 8.991133 9.035424 9.972404 41 H 4.923310 7.128886 6.699050 6.583093 7.508984 42 H 5.270780 6.515495 2.260395 3.356444 3.554325 43 H 4.715576 6.956916 3.798030 2.586419 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182318 6.614005 6.142410 0.000000 10 N 15.680286 14.229209 13.668392 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811592 15.412787 12 C 1.322227 2.198675 1.340968 7.190885 14.595586 13 C 3.609402 2.432170 1.454933 4.901147 12.349036 14 C 4.488287 2.864863 2.437931 3.775625 11.377447 15 C 4.916089 3.692820 3.264427 3.600763 10.979200 16 C 5.556124 4.182079 4.193123 4.008947 11.113333 17 C 6.124070 5.111077 5.112794 4.808566 11.352527 18 C 6.364506 5.766413 5.468298 5.080056 11.220863 19 C 5.579157 5.240224 4.671740 5.041958 11.450643 20 C 4.687757 4.163303 3.463056 4.532086 11.494041 21 C 5.775462 4.322548 3.753902 2.410065 9.955296 22 C 7.085284 5.389059 5.041883 1.300433 8.874895 23 C 9.194641 7.251518 7.177750 2.308167 7.766505 24 C 9.301732 7.561717 7.250173 1.377869 6.863495 25 C 10.628518 8.974078 8.577635 2.459860 5.388403 26 C 11.808498 10.036296 9.745774 3.742989 4.831447 27 C 13.042473 11.337944 10.980908 4.881097 3.508996 28 C 13.212976 11.682050 11.180673 5.072650 2.595991 29 C 12.180379 10.794571 10.188808 4.225188 3.509237 30 C 10.852594 9.420091 8.847344 2.838878 4.832701 31 C 14.574154 13.090604 12.553261 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564869 16.168550 33 H 2.153070 3.226287 2.128831 7.333961 14.511207 34 H 5.897405 4.201160 4.476135 4.096528 11.191788 35 H 7.403133 6.850286 6.548762 5.492350 10.938658 36 H 6.016090 4.868581 4.027528 2.570487 9.722429 37 H 10.054416 8.028834 8.069450 3.351677 7.732019 38 H 11.851178 9.950831 9.796175 4.099225 5.634666 39 H 13.955153 12.179013 11.887283 5.847002 3.488627 40 H 12.498948 11.270517 10.564283 4.858677 3.489124 41 H 10.073082 8.790994 8.116801 2.463880 5.650745 42 H 3.931985 3.305296 2.070163 4.945594 12.132484 43 H 4.146401 2.796421 2.086419 5.126818 12.455117 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058739 3.622904 1.516482 0.000000 15 C 4.630609 4.123184 2.682611 1.560804 0.000000 16 C 5.027039 5.057947 3.890939 2.586410 1.481570 17 C 5.719903 5.739302 4.980727 3.820056 2.454232 18 C 6.264830 5.854827 5.294712 4.365452 2.817880 19 C 5.707876 4.908284 4.480902 3.867207 2.423051 20 C 4.784319 3.852764 3.153162 2.665896 1.471870 21 C 5.472182 4.789899 2.596750 1.469817 1.577253 22 C 6.610925 6.175849 3.881132 2.616073 2.671910 23 C 8.507204 8.406344 6.082082 4.783959 4.869879 24 C 8.797647 8.378422 6.036554 4.829440 4.723448 25 C 10.196737 9.648379 7.315941 6.184777 5.964483 26 C 11.283053 10.873757 8.500356 7.331508 7.180470 27 C 12.574983 12.065359 9.704805 8.582805 8.359104 28 C 12.881899 12.165034 9.877123 8.846306 8.506166 29 C 11.953302 11.093012 8.887926 7.932614 7.518603 30 C 10.588109 9.788333 7.558350 6.561285 6.185662 31 C 14.280925 13.503769 11.239463 10.244350 9.868234 32 H 1.080351 3.137398 4.463938 4.874088 5.393121 33 H 3.152702 1.080370 2.872493 4.071740 4.445102 34 H 5.139137 5.499840 4.171093 2.766626 2.224262 35 H 7.327426 6.902393 6.326132 5.358461 3.800513 36 H 5.940107 4.879569 2.758619 2.181562 2.210479 37 H 9.280031 9.329214 7.023306 5.722692 5.843272 38 H 11.212537 10.991451 8.603191 7.386077 7.349385 39 H 13.428837 13.007542 10.623228 9.478131 9.296652 40 H 12.382183 11.371274 9.271054 8.415046 7.923349 41 H 9.910824 8.973598 6.841037 5.935206 5.483842 42 H 4.145049 2.665471 1.087033 2.177577 2.911834 43 H 3.901762 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635702 3.734816 4.063348 3.637684 2.650369 22 C 3.088658 4.138803 4.660412 4.590912 3.875234 23 C 4.716178 5.576349 6.321417 6.624162 6.135257 24 C 4.821163 5.567927 6.005725 6.185694 5.770421 25 C 6.076826 6.648524 6.898338 7.102594 6.836512 26 C 7.141306 7.694983 8.058706 8.378539 8.137125 27 C 8.349548 8.800196 9.030718 9.350272 9.200472 28 C 8.633997 8.990923 8.995810 9.219474 9.150225 29 C 7.788322 8.124650 7.982667 8.086271 8.024930 30 C 6.478031 6.914615 6.868583 6.946135 6.785681 31 C 10.000037 10.285113 10.206693 10.434544 10.433782 32 H 5.545683 6.157751 6.828623 6.428617 5.618112 33 H 5.553942 6.156172 6.029438 4.912728 3.902480 34 H 1.082992 2.110124 3.400656 3.841400 3.432881 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381911 3.705901 2.727290 37 H 5.538367 6.341827 7.176457 7.585397 7.140464 38 H 7.186297 7.809782 8.357278 8.746132 8.445517 39 H 9.207765 9.656216 9.958844 10.339664 10.193563 40 H 8.290105 8.542141 8.220034 8.236958 8.247822 41 H 5.937969 6.355115 6.159760 6.095561 5.929606 42 H 4.315862 5.255300 5.274306 4.259282 2.957970 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100761 4.723294 3.020357 2.507292 1.401413 27 C 7.285571 5.975171 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207656 4.267522 2.792412 29 C 6.488377 5.517934 4.955660 3.765172 2.422315 30 C 5.126482 4.131560 3.774693 2.485959 1.400768 31 C 8.831541 7.726781 6.621466 5.705474 4.230376 32 H 6.297633 7.325570 9.051969 9.463350 10.891971 33 H 5.004938 6.456847 8.791467 8.601511 9.775709 34 H 2.958616 3.054624 4.257742 4.665081 6.008796 35 H 4.881453 5.285985 6.701801 6.299223 7.006552 36 H 1.085500 2.132662 4.487574 3.914678 4.948966 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297996 4.843432 2.718708 2.735253 2.162814 39 H 8.230945 6.870038 5.065434 4.654236 3.406310 40 H 6.949553 6.155361 5.899268 4.635134 3.406676 41 H 4.469093 3.733144 4.042995 2.677173 2.147307 42 H 2.751394 4.143582 6.477046 6.201657 7.348375 43 H 3.087501 4.117195 6.093031 6.141310 7.420392 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915384 13.234800 13.615345 12.741317 11.366258 33 H 11.059128 12.181238 12.161600 11.016059 9.766810 34 H 6.927188 8.206840 8.663629 7.960982 6.633930 35 H 8.110554 8.966441 8.854931 7.865106 6.878418 36 H 6.272558 7.336753 7.316367 6.227200 4.935572 37 H 2.908948 4.244449 5.283739 5.315015 4.317025 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614889 9.729806 9.748703 8.658167 7.388908 43 H 8.522213 9.738170 9.983097 9.070139 7.753279 31 32 33 34 35 31 C 0.000000 32 H 15.027806 0.000000 33 H 13.451922 4.168890 0.000000 34 H 10.059752 5.528442 6.130692 0.000000 35 H 9.979521 7.858366 7.020320 4.186048 0.000000 36 H 8.635563 6.863317 4.858881 3.969629 5.129963 37 H 6.625988 9.746442 9.768513 4.952066 7.498995 38 H 4.586307 11.770612 11.274532 6.811285 8.469517 39 H 2.674192 14.048492 13.162279 8.984380 9.874878 40 H 2.674183 13.215444 11.196637 8.582929 8.040388 41 H 4.599892 10.737915 8.881076 6.244565 6.212768 42 H 11.057339 5.194254 2.568147 4.799898 6.247830 43 H 11.345566 4.809572 3.514777 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625600 2.241465 0.000000 39 H 8.337740 4.694557 2.459381 0.000000 40 H 6.546634 6.338029 4.959174 4.301958 0.000000 41 H 4.127749 4.792344 4.296570 4.958215 2.482336 42 H 2.485847 7.482594 8.848758 10.700278 8.921491 43 H 3.241832 6.968932 8.558033 10.611079 9.505138 41 42 43 41 H 0.000000 42 H 6.566598 0.000000 43 H 7.119069 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277579 0.0637770 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3789971569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000044 -0.000034 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2171 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2335 1505. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000103 -0.000000118 -0.000001061 2 9 0.000000121 0.000001442 -0.000000088 3 9 0.000000200 0.000001293 0.000001021 4 8 0.000000057 0.000000944 -0.000000842 5 1 0.000000123 0.000001266 -0.000000883 6 7 0.000000408 0.000002560 0.000000078 7 7 0.000000222 0.000001918 -0.000000563 8 7 0.000000230 0.000001674 -0.000000067 9 7 -0.000000044 -0.000000729 -0.000000081 10 7 -0.000000439 -0.000003727 0.000000656 11 6 0.000000313 0.000002431 -0.000000396 12 6 0.000000269 0.000001977 0.000000357 13 6 0.000000063 0.000000971 0.000000019 14 6 0.000000114 0.000000706 -0.000000185 15 6 0.000000148 0.000000845 0.000000228 16 6 0.000000140 0.000001094 -0.000000086 17 6 0.000000299 0.000001272 0.000000277 18 6 0.000000123 0.000001219 0.000000850 19 6 0.000000228 0.000001326 0.000001064 20 6 0.000000338 0.000001038 0.000000897 21 6 -0.000000029 0.000000243 -0.000000009 22 6 -0.000000037 -0.000000186 -0.000000322 23 6 -0.000000206 -0.000000813 -0.000001014 24 6 -0.000000186 -0.000001077 -0.000000351 25 6 -0.000000244 -0.000001625 -0.000000168 26 6 -0.000000309 -0.000002029 -0.000000607 27 6 -0.000000380 -0.000002579 -0.000000342 28 6 -0.000000339 -0.000002755 0.000000198 29 6 -0.000000251 -0.000002291 0.000000633 30 6 -0.000000232 -0.000001781 0.000000408 31 6 -0.000000451 -0.000003244 0.000000536 32 1 0.000000344 0.000002840 -0.000000736 33 1 0.000000294 0.000001857 0.000000780 34 1 0.000000108 0.000001064 -0.000000601 35 1 0.000000256 0.000001131 0.000001111 36 1 0.000000031 0.000000030 0.000000438 37 1 -0.000000243 -0.000001040 -0.000001368 38 1 -0.000000335 -0.000001952 -0.000001059 39 1 -0.000000433 -0.000002895 -0.000000667 40 1 -0.000000252 -0.000002425 0.000001115 41 1 -0.000000154 -0.000001466 0.000000723 42 1 0.000000140 0.000000821 0.000000445 43 1 0.000000095 0.000000770 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003727 RMS 0.000001087 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 0.000000030 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 57 58 59 60 76 DE= 1.82D-11 DEPred=-1.70D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 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 --- 0.00017 0.00185 0.00273 0.00356 0.00810 Eigenvalues --- 0.01180 0.01484 0.01612 0.01664 0.01766 Eigenvalues --- 0.01816 0.01923 0.01959 0.02040 0.02090 Eigenvalues --- 0.02105 0.02150 0.02169 0.02179 0.02192 Eigenvalues --- 0.02206 0.02217 0.02253 0.02287 0.02336 Eigenvalues --- 0.02455 0.02535 0.02588 0.02647 0.02792 Eigenvalues --- 0.02910 0.03340 0.04325 0.05203 0.05713 Eigenvalues --- 0.05799 0.05937 0.06712 0.06755 0.07415 Eigenvalues --- 0.08170 0.08533 0.09138 0.10288 0.12427 Eigenvalues --- 0.13149 0.14474 0.15319 0.15888 0.15976 Eigenvalues --- 0.16002 0.16010 0.16039 0.16063 0.16188 Eigenvalues --- 0.16423 0.16897 0.18115 0.19766 0.20876 Eigenvalues --- 0.21999 0.22242 0.22816 0.23081 0.23837 Eigenvalues --- 0.23994 0.24130 0.24596 0.24720 0.25081 Eigenvalues --- 0.25578 0.26138 0.27721 0.28518 0.28961 Eigenvalues --- 0.29870 0.30497 0.30769 0.32135 0.32529 Eigenvalues --- 0.33405 0.34062 0.34335 0.34911 0.34977 Eigenvalues --- 0.35090 0.35286 0.35334 0.35373 0.35432 Eigenvalues --- 0.35487 0.35585 0.35694 0.35754 0.35972 Eigenvalues --- 0.36230 0.36477 0.38241 0.39801 0.42087 Eigenvalues --- 0.42509 0.43544 0.45806 0.46095 0.46460 Eigenvalues --- 0.46826 0.47253 0.48023 0.49440 0.49956 Eigenvalues --- 0.50777 0.51910 0.52331 0.52685 0.53779 Eigenvalues --- 0.55188 0.55865 0.56971 0.58932 0.60859 Eigenvalues --- 0.64617 0.67651 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.59321695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46755 0.53245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 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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 0.000031 0.000004 NO Predicted change in Energy=-9.935549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645096 5.301653 7.296112 2 9 0 -1.111905 7.922404 3.842306 3 9 0 3.888841 9.620144 3.882913 4 8 0 3.114665 5.624687 4.903599 5 1 0 3.256968 5.387651 3.965554 6 7 0 5.257060 7.456348 0.950448 7 7 0 4.349987 6.052611 2.458229 8 7 0 4.951465 7.088112 3.082322 9 7 0 2.053996 7.542742 8.479279 10 7 0 -0.390186 9.412786 15.447088 11 6 0 4.556499 6.319394 1.181200 12 6 0 5.483784 7.914218 2.169971 13 6 0 4.939319 7.173514 4.534696 14 6 0 3.539409 6.927136 5.063154 15 6 0 2.419413 8.005662 4.927131 16 6 0 1.063410 7.509845 4.594758 17 6 0 0.117145 8.360901 4.154719 18 6 0 0.345931 9.792199 4.256753 19 6 0 1.633645 10.180317 4.202825 20 6 0 2.659066 9.344713 4.365071 21 6 0 3.075002 7.578022 6.296457 22 6 0 2.295476 6.918104 7.364542 23 6 0 1.007611 5.523161 8.871713 24 6 0 1.323192 6.765215 9.351002 25 6 0 0.953169 7.318331 10.667596 26 6 0 0.298629 6.535037 11.627798 27 6 0 -0.050116 7.068846 12.858005 28 6 0 0.258112 8.404354 13.144493 29 6 0 0.915135 9.196514 12.196841 30 6 0 1.258205 8.651989 10.968361 31 6 0 -0.101025 8.962902 14.419947 32 1 0 4.188747 5.671944 0.398432 33 1 0 6.011326 8.818195 2.437784 34 1 0 0.834132 6.459043 4.721718 35 1 0 -0.485262 10.428267 4.555991 36 1 0 3.702297 8.371907 6.689598 37 1 0 0.442948 4.734782 9.347396 38 1 0 0.061636 5.497284 11.420406 39 1 0 -0.556153 6.459217 13.597923 40 1 0 1.151600 10.229626 12.425556 41 1 0 1.766530 9.256054 10.226463 42 1 0 5.325781 8.148526 4.820420 43 1 0 5.584419 6.391642 4.944428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137914 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826323 4.926433 4.195810 0.000000 5 H 3.701100 5.052447 4.280198 0.977940 0.000000 6 N 7.612913 7.010262 3.892735 4.855125 4.167821 7 N 5.593343 5.936671 3.869066 2.772900 1.977091 8 N 5.646197 6.167502 2.860297 2.971952 2.557927 9 N 2.567014 5.627486 5.367387 4.193976 5.144441 10 N 9.353192 11.722333 12.332203 11.738774 12.701538 11 C 6.848665 6.463895 4.317403 4.051884 3.210849 12 C 6.916526 6.804402 2.896238 4.281051 3.816591 13 C 4.688410 6.136576 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911678 15 C 3.677404 3.695131 2.419951 2.480518 2.912063 16 C 3.537200 2.338458 3.597659 2.803007 3.116296 17 C 4.643488 1.341807 3.985632 4.127083 4.328336 18 C 5.575889 2.406904 3.566732 5.045042 5.287625 19 C 5.776670 3.572982 2.345644 4.841308 5.065681 20 C 5.095632 4.064046 1.349328 3.786314 4.021870 21 C 2.868065 4.865352 3.264627 2.399405 3.203740 22 C 1.743728 5.002500 4.686318 2.898315 3.849658 23 C 1.714051 5.961850 7.069292 4.493986 5.398923 24 C 2.543267 6.133068 6.680806 4.928445 5.885595 25 C 3.989067 7.156397 7.742638 6.384681 7.345229 26 C 4.700821 8.032950 9.076935 7.346676 8.293266 27 C 6.077118 9.118047 10.128020 8.681820 9.635295 28 C 6.764173 9.414876 10.021836 9.154166 10.116647 29 C 6.302375 8.690828 8.839897 8.413516 9.367268 30 C 4.985965 7.545222 7.619787 7.027968 7.980618 31 C 8.197726 10.676657 11.286279 10.585141 11.547852 32 H 7.361064 6.709825 5.274451 4.631675 3.697755 33 H 7.418449 7.315433 2.690067 4.966829 4.657167 34 H 2.936787 2.588793 4.475198 2.435172 2.754959 35 H 6.191030 2.679809 4.498764 6.012876 6.305609 36 H 3.745183 5.611209 3.077397 3.329011 4.065036 37 H 2.444232 6.548627 8.099476 5.260925 6.108123 38 H 4.422151 8.042761 9.405279 7.197638 8.111534 39 H 6.774827 9.880377 11.141403 9.474313 10.414926 40 H 7.130193 9.171636 8.991146 9.035426 9.972409 41 H 4.923310 7.128918 6.699059 6.583097 7.508990 42 H 5.270786 6.515493 2.260392 3.356444 3.554324 43 H 4.715587 6.956915 3.798029 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614008 6.142407 0.000000 10 N 15.680293 14.229212 13.668387 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412798 12 C 1.322227 2.198674 1.340968 7.190883 14.595583 13 C 3.609402 2.432169 1.454933 4.901139 12.349019 14 C 4.488289 2.864867 2.437932 3.775624 11.377445 15 C 4.916095 3.692830 3.264430 3.600775 10.979223 16 C 5.556128 4.182090 4.193125 4.008971 11.113379 17 C 6.124075 5.111089 5.112796 4.808596 11.352596 18 C 6.364514 5.766426 5.468301 5.080086 11.220937 19 C 5.579166 5.240237 4.671743 5.041980 11.450697 20 C 4.687765 4.163315 3.463060 4.532098 11.494071 21 C 5.775464 4.322552 3.753903 2.410065 9.955297 22 C 7.085286 5.389062 5.041884 1.300433 8.874896 23 C 9.194643 7.251522 7.177751 2.308167 7.766504 24 C 9.301736 7.561720 7.250171 1.377869 6.863495 25 C 10.628522 8.974081 8.577632 2.459860 5.388403 26 C 11.808499 10.036296 9.745765 3.742987 4.831447 27 C 13.042476 11.337944 10.980900 4.881096 3.508996 28 C 13.212982 11.682053 11.180668 5.072651 2.595992 29 C 12.180387 10.794577 10.188806 4.225190 3.509237 30 C 10.852602 9.420097 8.847344 2.838880 4.832701 31 C 14.574161 13.090607 12.553256 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564878 16.168567 33 H 2.153070 3.226286 2.128831 7.333956 14.511199 34 H 5.897405 4.201167 4.476134 4.096552 11.191833 35 H 7.403141 6.850299 6.548765 5.492383 10.938749 36 H 6.016092 4.868584 4.027529 2.570481 9.722422 37 H 10.054418 8.028838 8.069451 3.351677 7.732016 38 H 11.851176 9.950827 9.796163 4.099222 5.634666 39 H 13.955154 12.179011 11.887272 5.847001 3.488628 40 H 12.498959 11.270525 10.564285 4.858679 3.489124 41 H 10.073092 8.791004 8.116806 2.463884 5.650745 42 H 3.931986 3.305296 2.070163 4.945584 12.132465 43 H 4.146400 2.796417 2.086419 5.126802 12.455083 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630619 4.123185 2.682611 1.560805 0.000000 16 C 5.027049 5.057946 3.890938 2.586410 1.481571 17 C 5.719916 5.739300 4.980727 3.820056 2.454232 18 C 6.264845 5.854828 5.294713 4.365452 2.817881 19 C 5.707891 4.908286 4.480902 3.867207 2.423051 20 C 4.784333 3.852767 3.153163 2.665896 1.471870 21 C 5.472187 4.789900 2.596750 1.469817 1.577253 22 C 6.610930 6.175849 3.881130 2.616073 2.671912 23 C 8.507208 8.406344 6.082081 4.783960 4.869879 24 C 8.797653 8.378421 6.036546 4.829439 4.723457 25 C 10.196743 9.648377 7.315930 6.184775 5.964498 26 C 11.283057 10.873751 8.500339 7.331504 7.180488 27 C 12.574989 12.065354 9.704787 8.582801 8.359124 28 C 12.881908 12.165031 9.877108 8.846305 8.506186 29 C 11.953313 11.093013 8.887917 7.932615 7.518621 30 C 10.588119 9.788334 7.558343 6.561287 6.185678 31 C 14.280934 13.503767 11.239447 10.244349 9.868256 32 H 1.080351 3.137398 4.463938 4.874092 5.393134 33 H 3.152702 1.080370 2.872493 4.071737 4.445098 34 H 5.139142 5.499837 4.171092 2.766625 2.224262 35 H 7.327442 6.902394 6.326132 5.358461 3.800513 36 H 5.940110 4.879569 2.758618 2.181562 2.210478 37 H 9.280035 9.329215 7.023308 5.722693 5.843270 38 H 11.212538 10.991442 8.603171 7.386071 7.349401 39 H 13.428841 13.007534 10.623207 9.478126 9.296673 40 H 12.382197 11.371277 9.271048 8.415048 7.923367 41 H 9.910836 8.973603 6.841036 5.935210 5.483854 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063349 3.637684 2.650368 22 C 3.088664 4.138810 4.660419 4.590916 3.875236 23 C 4.716182 5.576355 6.321421 6.624164 6.135257 24 C 4.821184 5.567955 6.005751 6.185712 5.770431 25 C 6.076857 6.648568 6.898382 7.102625 6.836529 26 C 7.141344 7.695039 8.058763 8.378578 8.137146 27 C 8.349591 8.800259 9.030783 9.350318 9.200498 28 C 8.634038 8.990983 8.995874 9.219520 9.150251 29 C 7.788357 8.124700 7.982721 8.086310 8.024953 30 C 6.478059 6.914656 6.868625 6.946166 6.785699 31 C 10.000081 10.285179 10.206764 10.434595 10.433811 32 H 5.545698 6.157770 6.828643 6.428637 5.618129 33 H 5.553935 6.156164 6.029431 4.912722 3.902475 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381913 3.705902 2.727289 37 H 5.538367 6.341827 7.176456 7.585395 7.140462 38 H 7.186336 7.809839 8.357335 8.746170 8.445537 39 H 9.207811 9.656285 9.958915 10.339714 10.193590 40 H 8.290138 8.542188 8.220085 8.236996 8.247845 41 H 5.937990 6.355143 6.159789 6.095583 5.929620 42 H 4.315860 5.255298 5.274305 4.259280 2.957968 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100760 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450724 6.306158 5.207655 4.267522 2.792412 29 C 6.488380 5.517935 4.955658 3.765173 2.422315 30 C 5.126485 4.131562 3.774692 2.485959 1.400768 31 C 8.831542 7.726782 6.621465 5.705473 4.230376 32 H 6.297639 7.325576 9.051975 9.463358 10.891982 33 H 5.004936 6.456844 8.791465 8.601507 9.775703 34 H 2.958618 3.054632 4.257750 4.665104 6.008828 35 H 4.881454 5.285991 6.701805 6.299253 7.006604 36 H 1.085500 2.132660 4.487573 3.914674 4.948960 37 H 4.931526 3.482881 1.080120 2.213029 2.945841 38 H 6.297992 4.843429 2.718708 2.735252 2.162814 39 H 8.230943 6.870037 5.065434 4.654236 3.406310 40 H 6.949556 6.155364 5.899267 4.635135 3.406676 41 H 4.469098 3.733147 4.042993 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201649 7.348363 43 H 3.087500 4.117191 6.093029 6.141296 7.420370 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915394 13.234812 13.615359 12.741333 11.366272 33 H 11.059118 12.181228 12.161593 11.016056 9.766808 34 H 6.927228 8.206882 8.663669 7.961016 6.633958 35 H 8.110621 8.966520 8.855009 7.865170 6.878468 36 H 6.272549 7.336745 7.316361 6.227197 4.935570 37 H 2.908948 4.244448 5.283736 5.315012 4.317023 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614872 9.729787 9.748687 8.658156 7.388900 43 H 8.522182 9.738136 9.983067 9.070117 7.753262 31 32 33 34 35 31 C 0.000000 32 H 15.027822 0.000000 33 H 13.451915 4.168890 0.000000 34 H 10.059795 5.528450 6.130684 0.000000 35 H 9.979607 7.858387 7.020313 4.186048 0.000000 36 H 8.635557 6.863322 4.858879 3.969631 5.129966 37 H 6.625985 9.746447 9.768512 4.952070 7.498993 38 H 4.586307 11.770619 11.274518 6.811326 8.469586 39 H 2.674192 14.048503 13.162267 8.984426 9.874964 40 H 2.674183 13.215462 11.196637 8.582960 8.040450 41 H 4.599892 10.737931 8.881077 6.244586 6.212802 42 H 11.057321 5.194255 2.568148 4.799897 6.247829 43 H 11.345533 4.809568 3.514779 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625588 2.241468 0.000000 39 H 8.337730 4.694557 2.459382 0.000000 40 H 6.546633 6.338026 4.959174 4.301959 0.000000 41 H 4.127751 4.792340 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848736 10.700256 8.921483 43 H 3.241828 6.968934 8.557997 10.611040 9.505119 41 42 43 41 H 0.000000 42 H 6.566596 0.000000 43 H 7.119061 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277565 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3777109147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000054 0.000032 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2586 585. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 -0.000000243 -0.000000997 2 9 0.000000375 0.000001517 0.000000032 3 9 0.000000383 0.000001303 0.000000962 4 8 0.000000033 0.000000785 -0.000000778 5 1 0.000000097 0.000001278 -0.000000967 6 7 0.000000282 0.000002555 0.000000166 7 7 0.000000211 0.000001913 -0.000000507 8 7 0.000000173 0.000001538 -0.000000075 9 7 -0.000000191 -0.000000602 0.000000036 10 7 -0.000000504 -0.000003697 0.000000654 11 6 0.000000288 0.000002523 -0.000000425 12 6 0.000000370 0.000002022 0.000000372 13 6 0.000000202 0.000000943 -0.000000063 14 6 0.000000113 0.000000828 -0.000000261 15 6 0.000000238 0.000000855 0.000000217 16 6 0.000000057 0.000001022 -0.000000164 17 6 -0.000000037 0.000001459 0.000000089 18 6 0.000000440 0.000001237 0.000000950 19 6 0.000000145 0.000001018 0.000001221 20 6 -0.000000034 0.000001335 0.000000659 21 6 0.000000118 0.000000242 0.000000104 22 6 -0.000000073 -0.000000235 -0.000000195 23 6 -0.000000147 -0.000000892 -0.000000984 24 6 -0.000000150 -0.000001062 -0.000000571 25 6 -0.000000225 -0.000001642 -0.000000233 26 6 -0.000000393 -0.000002069 -0.000000500 27 6 -0.000000380 -0.000002449 -0.000000378 28 6 -0.000000385 -0.000002654 0.000000360 29 6 -0.000000341 -0.000002412 0.000000762 30 6 -0.000000147 -0.000001740 0.000000455 31 6 -0.000000306 -0.000003387 0.000000246 32 1 0.000000310 0.000002837 -0.000000730 33 1 0.000000343 0.000001893 0.000000779 34 1 0.000000086 0.000000903 -0.000000557 35 1 0.000000249 0.000001116 0.000001095 36 1 0.000000058 0.000000089 0.000000452 37 1 -0.000000221 -0.000001009 -0.000001379 38 1 -0.000000359 -0.000001938 -0.000001073 39 1 -0.000000466 -0.000002884 -0.000000707 40 1 -0.000000224 -0.000002440 0.000001101 41 1 -0.000000108 -0.000001470 0.000000707 42 1 0.000000157 0.000000845 0.000000439 43 1 0.000000063 0.000000768 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000072 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 31 57 58 59 60 77 DE= -1.68D-11 DEPred=-9.94D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 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 --- 0.00006 0.00169 0.00209 0.00318 0.00817 Eigenvalues --- 0.01108 0.01487 0.01612 0.01628 0.01762 Eigenvalues --- 0.01805 0.01914 0.01933 0.02035 0.02091 Eigenvalues --- 0.02104 0.02151 0.02155 0.02171 0.02192 Eigenvalues --- 0.02206 0.02221 0.02255 0.02282 0.02330 Eigenvalues --- 0.02469 0.02533 0.02589 0.02640 0.02854 Eigenvalues --- 0.02906 0.03315 0.04354 0.05037 0.05699 Eigenvalues --- 0.05799 0.05931 0.06668 0.06772 0.07424 Eigenvalues --- 0.07661 0.08437 0.09146 0.10141 0.12270 Eigenvalues --- 0.13055 0.14023 0.15351 0.15887 0.15954 Eigenvalues --- 0.16002 0.16009 0.16025 0.16044 0.16187 Eigenvalues --- 0.16407 0.16938 0.18117 0.19322 0.20848 Eigenvalues --- 0.22002 0.22179 0.22693 0.22866 0.23875 Eigenvalues --- 0.23971 0.24123 0.24618 0.24728 0.25033 Eigenvalues --- 0.25653 0.26024 0.27540 0.28167 0.28839 Eigenvalues --- 0.29052 0.29940 0.30759 0.32151 0.32458 Eigenvalues --- 0.33012 0.33993 0.34334 0.34832 0.34975 Eigenvalues --- 0.35087 0.35290 0.35326 0.35347 0.35433 Eigenvalues --- 0.35486 0.35589 0.35658 0.35788 0.35959 Eigenvalues --- 0.36099 0.36257 0.38328 0.39935 0.42101 Eigenvalues --- 0.42501 0.43686 0.45512 0.45853 0.46470 Eigenvalues --- 0.46943 0.47372 0.48050 0.49203 0.50246 Eigenvalues --- 0.51081 0.51854 0.52329 0.52939 0.53946 Eigenvalues --- 0.55176 0.56763 0.57341 0.58907 0.61307 Eigenvalues --- 0.64630 0.66611 1.29690 Eigenvalue 1 is 5.84D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49562 0.49268 0.47252 0.46959 -0.08061 D75 D78 D77 D80 D79 1 -0.07997 -0.07369 -0.07305 -0.07092 -0.07028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.05317356D-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: 0.18378 0.81622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 -0.00000 0.00000 -0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 -0.00000 0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 -0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 0.00000 -0.00000 0.00000 -0.00000 2.77755 R23 2.79976 0.00000 -0.00000 0.00000 0.00000 2.79976 R24 2.78143 0.00000 -0.00000 0.00000 -0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 0.00000 2.98058 R26 2.54472 0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 0.00000 0.00000 2.74587 R29 2.54360 -0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 0.00000 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-0.00065 D109 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.960432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645126 5.301641 7.296122 2 9 0 -1.111908 7.922398 3.842335 3 9 0 3.888837 9.620144 3.882910 4 8 0 3.114673 5.624685 4.903599 5 1 0 3.256971 5.387650 3.965552 6 7 0 5.257045 7.456355 0.950440 7 7 0 4.349979 6.052616 2.458223 8 7 0 4.951462 7.088116 3.082314 9 7 0 2.054003 7.542739 8.479279 10 7 0 -0.390213 9.412800 15.447071 11 6 0 4.556485 6.319402 1.181193 12 6 0 5.483776 7.914223 2.169962 13 6 0 4.939323 7.173515 4.534688 14 6 0 3.539416 6.927135 5.063153 15 6 0 2.419418 8.005658 4.927136 16 6 0 1.063413 7.509841 4.594771 17 6 0 0.117144 8.360897 4.154740 18 6 0 0.345929 9.792194 4.256776 19 6 0 1.633643 10.180314 4.202840 20 6 0 2.659065 9.344710 4.365077 21 6 0 3.075014 7.578018 6.296459 22 6 0 2.295491 6.918098 7.364545 23 6 0 1.007636 5.523150 8.871720 24 6 0 1.323203 6.765210 9.351004 25 6 0 0.953171 7.318330 10.667594 26 6 0 0.298605 6.535046 11.627785 27 6 0 -0.050148 7.068859 12.857988 28 6 0 0.258100 8.404361 13.144483 29 6 0 0.915148 9.196511 12.196841 30 6 0 1.258225 8.651983 10.968365 31 6 0 -0.101045 8.962913 14.419933 32 1 0 4.188727 5.671953 0.398426 33 1 0 6.011320 8.818199 2.437773 34 1 0 0.834138 6.459038 4.721730 35 1 0 -0.485263 10.428260 4.556021 36 1 0 3.702309 8.371903 6.689598 37 1 0 0.442981 4.734768 9.347406 38 1 0 0.061594 5.497298 11.420388 39 1 0 -0.556205 6.459237 13.597899 40 1 0 1.151627 10.229619 12.425561 41 1 0 1.766570 9.256040 10.226474 42 1 0 5.325785 8.148528 4.820411 43 1 0 5.584427 6.391644 4.944416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137923 0.000000 3 F 5.944217 5.281234 0.000000 4 O 2.826321 4.926435 4.195811 0.000000 5 H 3.701099 5.052448 4.280197 0.977940 0.000000 6 N 7.612912 7.010265 3.892731 4.855125 4.167822 7 N 5.593340 5.936671 3.869063 2.772899 1.977091 8 N 5.646195 6.167504 2.860296 2.971952 2.557927 9 N 2.567014 5.627467 5.367386 4.193977 5.144441 10 N 9.353192 11.722288 12.332197 11.738775 12.701538 11 C 6.848664 6.463896 4.317398 4.051883 3.210849 12 C 6.916525 6.804406 2.896237 4.281051 3.816591 13 C 4.688407 6.136577 2.741228 2.421635 2.518638 14 C 3.349136 4.910780 2.960974 1.379217 1.911678 15 C 3.677408 3.695130 2.419951 2.480518 2.912062 16 C 3.537207 2.338458 3.597658 2.803008 3.116296 17 C 4.643495 1.341807 3.985632 4.127084 4.328337 18 C 5.575895 2.406904 3.566732 5.045043 5.287626 19 C 5.776675 3.572981 2.345644 4.841309 5.065681 20 C 5.095636 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865351 3.264629 2.399405 3.203740 22 C 1.743728 5.002495 4.686319 2.898315 3.849658 23 C 1.714051 5.961843 7.069293 4.493985 5.398922 24 C 2.543267 6.133048 6.680806 4.928445 5.885594 25 C 3.989067 7.156368 7.742636 6.384682 7.345228 26 C 4.700821 8.032903 9.076932 7.346678 8.293266 27 C 6.077119 9.117997 10.128015 8.681822 9.635295 28 C 6.764173 9.414837 10.021831 9.154167 10.116647 29 C 6.302375 8.690805 8.839894 8.413515 9.367266 30 C 4.985966 7.545206 7.619785 7.027967 7.980616 31 C 8.197726 10.676615 11.286273 10.585142 11.547851 32 H 7.361063 6.709824 5.274445 4.631675 3.697754 33 H 7.418449 7.315438 2.690069 4.966829 4.657168 34 H 2.936794 2.588794 4.475198 2.435172 2.754959 35 H 6.191036 2.679809 4.498764 6.012876 6.305610 36 H 3.745181 5.611207 3.077400 3.329011 4.065036 37 H 2.444231 6.548624 8.099478 5.260923 6.108121 38 H 4.422152 8.042705 9.405276 7.197642 8.111537 39 H 6.774827 9.880318 11.141397 9.474317 10.414928 40 H 7.130193 9.171621 8.991143 9.035424 9.972406 41 H 4.923311 7.128918 6.699059 6.583094 7.508987 42 H 5.270783 6.515494 2.260394 3.356445 3.554324 43 H 4.715582 6.956917 3.798030 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614007 6.142409 0.000000 10 N 15.680291 14.229211 13.668389 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412793 12 C 1.322227 2.198674 1.340968 7.190884 14.595585 13 C 3.609402 2.432169 1.454933 4.901143 12.349027 14 C 4.488288 2.864866 2.437932 3.775624 11.377446 15 C 4.916093 3.692827 3.264429 3.600770 10.979212 16 C 5.556128 4.182088 4.193125 4.008960 11.113357 17 C 6.124077 5.111088 5.112797 4.808580 11.352561 18 C 6.364516 5.766425 5.468302 5.080069 11.220898 19 C 5.579167 5.240235 4.671744 5.041967 11.450668 20 C 4.687764 4.163312 3.463060 4.532092 11.494056 21 C 5.775464 4.322551 3.753903 2.410065 9.955296 22 C 7.085285 5.389061 5.041884 1.300433 8.874896 23 C 9.194642 7.251520 7.177751 2.308167 7.766505 24 C 9.301734 7.561719 7.250172 1.377869 6.863495 25 C 10.628521 8.974080 8.577633 2.459860 5.388403 26 C 11.808499 10.036297 9.745771 3.742989 4.831447 27 C 13.042475 11.337945 10.980905 4.881097 3.508996 28 C 13.212980 11.682052 11.180670 5.072651 2.595991 29 C 12.180384 10.794574 10.188806 4.225189 3.509237 30 C 10.852599 9.420094 8.847343 2.838879 4.832701 31 C 14.574159 13.090606 12.553259 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564874 16.168560 33 H 2.153070 3.226286 2.128831 7.333958 14.511203 34 H 5.897405 4.201165 4.476135 4.096542 11.191813 35 H 7.403143 6.850298 6.548767 5.492363 10.938700 36 H 6.016092 4.868584 4.027529 2.570483 9.722425 37 H 10.054416 8.028836 8.069450 3.351677 7.732019 38 H 11.851178 9.950830 9.796172 4.099225 5.634666 39 H 13.955155 12.179013 11.887279 5.847002 3.488628 40 H 12.498954 11.270521 10.564282 4.858677 3.489124 41 H 10.073088 8.790999 8.116801 2.463881 5.650745 42 H 3.931985 3.305296 2.070163 4.945589 12.132473 43 H 4.146400 2.796419 2.086419 5.126809 12.455098 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622903 1.516482 0.000000 15 C 4.630616 4.123185 2.682611 1.560804 0.000000 16 C 5.027047 5.057947 3.890939 2.586411 1.481571 17 C 5.719915 5.739303 4.980727 3.820057 2.454232 18 C 6.264845 5.854830 5.294713 4.365452 2.817881 19 C 5.707889 4.908288 4.480903 3.867207 2.423051 20 C 4.784330 3.852767 3.153163 2.665896 1.471870 21 C 5.472186 4.789900 2.596750 1.469817 1.577253 22 C 6.610928 6.175849 3.881131 2.616073 2.671911 23 C 8.507206 8.406344 6.082082 4.783960 4.869879 24 C 8.797651 8.378422 6.036550 4.829439 4.723452 25 C 10.196741 9.648378 7.315936 6.184776 5.964491 26 C 11.283055 10.873755 8.500350 7.331507 7.180477 27 C 12.574987 12.065357 9.704798 8.582803 8.359113 28 C 12.881904 12.165033 9.877115 8.846306 8.506177 29 C 11.953309 11.093012 8.887918 7.932614 7.518615 30 C 10.588115 9.788333 7.558343 6.561285 6.185673 31 C 14.280930 13.503768 11.239454 10.244349 9.868245 32 H 1.080351 3.137398 4.463938 4.874091 5.393130 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139141 5.499838 4.171092 2.766626 2.224262 35 H 7.327441 6.902397 6.326132 5.358461 3.800512 36 H 5.940110 4.879570 2.758618 2.181562 2.210479 37 H 9.280033 9.329215 7.023307 5.722692 5.843271 38 H 11.212538 10.991449 8.603186 7.386076 7.349389 39 H 13.428840 13.007540 10.623221 9.478129 9.296660 40 H 12.382191 11.371274 9.271046 8.415046 7.923362 41 H 9.910831 8.973599 6.841031 5.935206 5.483854 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901760 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063347 3.637683 2.650368 22 C 3.088661 4.138805 4.660413 4.590913 3.875235 23 C 4.716179 5.576350 6.321416 6.624161 6.135257 24 C 4.821174 5.567939 6.005735 6.185701 5.770426 25 C 6.076842 6.648544 6.898357 7.102608 6.836520 26 C 7.141320 7.695002 8.058724 8.378551 8.137132 27 C 8.349566 8.800220 9.030741 9.350289 9.200482 28 C 8.634018 8.990952 8.995839 9.219496 9.150238 29 C 7.788344 8.124681 7.982699 8.086294 8.024944 30 C 6.478051 6.914642 6.868609 6.946154 6.785693 31 C 10.000060 10.285145 10.206726 10.434568 10.433797 32 H 5.545694 6.157768 6.828642 6.428634 5.618125 33 H 5.553938 6.156169 6.029436 4.912726 3.902477 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381910 3.705900 2.727290 37 H 5.538367 6.341826 7.176454 7.585395 7.140462 38 H 7.186308 7.809796 8.357291 8.746140 8.445522 39 H 9.207782 9.656239 9.958867 10.339680 10.193572 40 H 8.290130 8.542175 8.220069 8.236984 8.247838 41 H 5.937990 6.355143 6.159788 6.095582 5.929620 42 H 4.315860 5.255298 5.274305 4.259280 2.957969 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100761 4.723294 3.020357 2.507292 1.401413 27 C 7.285571 5.975171 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207656 4.267522 2.792412 29 C 6.488378 5.517934 4.955660 3.765173 2.422315 30 C 5.126483 4.131561 3.774693 2.485959 1.400768 31 C 8.831541 7.726782 6.621466 5.705474 4.230376 32 H 6.297637 7.325574 9.051972 9.463355 10.891978 33 H 5.004937 6.456845 8.791466 8.601509 9.775706 34 H 2.958617 3.054629 4.257746 4.665094 6.008814 35 H 4.881452 5.285985 6.701799 6.299233 7.006573 36 H 1.085500 2.132661 4.487573 3.914676 4.948962 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297995 4.843431 2.718707 2.735253 2.162814 39 H 8.230945 6.870038 5.065434 4.654236 3.406310 40 H 6.949554 6.155362 5.899268 4.635135 3.406676 41 H 4.469094 3.733145 4.042995 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201653 7.348369 43 H 3.087500 4.117193 6.093030 6.141302 7.420380 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234806 13.615353 12.741327 11.366267 33 H 11.059124 12.181234 12.161596 11.016056 9.766808 34 H 6.927205 8.206859 8.663651 7.961005 6.633951 35 H 8.110574 8.966468 8.854966 7.865143 6.878449 36 H 6.272555 7.336750 7.316363 6.227196 4.935569 37 H 2.908948 4.244449 5.283738 5.315014 4.317025 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614883 9.729799 9.748695 8.658158 7.388900 43 H 8.522201 9.738156 9.983080 9.070122 7.753265 31 32 33 34 35 31 C 0.000000 32 H 15.027815 0.000000 33 H 13.451918 4.168890 0.000000 34 H 10.059776 5.528448 6.130687 0.000000 35 H 9.979560 7.858386 7.020317 4.186048 0.000000 36 H 8.635559 6.863321 4.858881 3.969630 5.129962 37 H 6.625987 9.746444 9.768512 4.952069 7.498990 38 H 4.586307 11.770615 11.274528 6.811298 8.469531 39 H 2.674192 14.048498 13.162275 8.984399 9.874904 40 H 2.674183 13.215456 11.196634 8.582953 8.040430 41 H 4.599892 10.737926 8.881074 6.244586 6.212800 42 H 11.057329 5.194254 2.568147 4.799897 6.247828 43 H 11.345547 4.809569 3.514778 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625597 2.241464 0.000000 39 H 8.337737 4.694556 2.459381 0.000000 40 H 6.546630 6.338029 4.959174 4.301958 0.000000 41 H 4.127745 4.792343 4.296570 4.958215 2.482336 42 H 2.485846 7.482594 8.848752 10.700271 8.921482 43 H 3.241829 6.968933 8.558022 10.611065 9.505119 41 42 43 41 H 0.000000 42 H 6.566590 0.000000 43 H 7.119054 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277571 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3782604678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000034 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2304 1576. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000079 -0.000000101 -0.000001053 2 9 0.000000083 0.000001438 -0.000000088 3 9 0.000000228 0.000001303 0.000001025 4 8 0.000000062 0.000000878 -0.000000835 5 1 0.000000106 0.000001263 -0.000000928 6 7 0.000000338 0.000002523 0.000000189 7 7 0.000000198 0.000001864 -0.000000582 8 7 0.000000208 0.000001684 -0.000000057 9 7 -0.000000061 -0.000000728 -0.000000037 10 7 -0.000000451 -0.000003734 0.000000671 11 6 0.000000298 0.000002447 -0.000000477 12 6 0.000000347 0.000002049 0.000000375 13 6 0.000000104 0.000000968 0.000000054 14 6 0.000000106 0.000000854 -0.000000206 15 6 -0.000000020 0.000000816 0.000000193 16 6 0.000000197 0.000001071 -0.000000074 17 6 0.000000368 0.000001271 0.000000269 18 6 0.000000150 0.000001210 0.000000876 19 6 0.000000271 0.000001302 0.000001102 20 6 0.000000313 0.000001031 0.000000790 21 6 0.000000037 0.000000231 0.000000080 22 6 -0.000000036 -0.000000198 -0.000000345 23 6 -0.000000211 -0.000000844 -0.000000974 24 6 -0.000000193 -0.000001036 -0.000000378 25 6 -0.000000241 -0.000001633 -0.000000201 26 6 -0.000000308 -0.000002039 -0.000000595 27 6 -0.000000362 -0.000002563 -0.000000366 28 6 -0.000000351 -0.000002703 0.000000263 29 6 -0.000000291 -0.000002327 0.000000658 30 6 -0.000000226 -0.000001802 0.000000418 31 6 -0.000000398 -0.000003266 0.000000426 32 1 0.000000346 0.000002831 -0.000000729 33 1 0.000000295 0.000001866 0.000000776 34 1 0.000000098 0.000001069 -0.000000586 35 1 0.000000233 0.000001162 0.000001096 36 1 0.000000035 0.000000040 0.000000425 37 1 -0.000000256 -0.000001049 -0.000001368 38 1 -0.000000340 -0.000001946 -0.000001055 39 1 -0.000000437 -0.000002902 -0.000000664 40 1 -0.000000250 -0.000002427 0.000001108 41 1 -0.000000151 -0.000001451 0.000000710 42 1 0.000000145 0.000000822 0.000000428 43 1 0.000000099 0.000000761 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000025 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 31 57 58 59 60 78 DE= -4.09D-12 DEPred=-2.96D-11 R= 1.38D-01 Trust test= 1.38D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 ITU= 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 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 0.00178 0.00245 0.00341 0.00790 Eigenvalues --- 0.01173 0.01479 0.01612 0.01660 0.01753 Eigenvalues --- 0.01815 0.01922 0.01956 0.02040 0.02088 Eigenvalues --- 0.02104 0.02149 0.02170 0.02179 0.02191 Eigenvalues --- 0.02206 0.02211 0.02251 0.02291 0.02325 Eigenvalues --- 0.02456 0.02535 0.02589 0.02650 0.02808 Eigenvalues --- 0.02911 0.03356 0.04151 0.05205 0.05717 Eigenvalues --- 0.05790 0.05931 0.06628 0.06733 0.07418 Eigenvalues --- 0.08163 0.08454 0.09122 0.10242 0.12323 Eigenvalues --- 0.13137 0.14371 0.15307 0.15892 0.15979 Eigenvalues --- 0.16002 0.16011 0.16038 0.16060 0.16189 Eigenvalues --- 0.16415 0.16892 0.18085 0.19755 0.20814 Eigenvalues --- 0.21973 0.22127 0.22813 0.23142 0.23835 Eigenvalues --- 0.24001 0.24120 0.24617 0.24718 0.25088 Eigenvalues --- 0.25401 0.26050 0.27726 0.28634 0.28946 Eigenvalues --- 0.29861 0.30501 0.30835 0.32127 0.32519 Eigenvalues --- 0.33441 0.34275 0.34284 0.34861 0.34976 Eigenvalues --- 0.35059 0.35288 0.35327 0.35353 0.35433 Eigenvalues --- 0.35487 0.35589 0.35696 0.35794 0.35970 Eigenvalues --- 0.36247 0.36498 0.38351 0.39806 0.42108 Eigenvalues --- 0.42504 0.43676 0.45794 0.46035 0.46372 Eigenvalues --- 0.46590 0.47311 0.48014 0.49302 0.49601 Eigenvalues --- 0.50757 0.51662 0.52219 0.52405 0.53528 Eigenvalues --- 0.55033 0.55376 0.56861 0.58895 0.60836 Eigenvalues --- 0.64608 0.67517 1.29853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.15330995D-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: 0.81477 0.18523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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-0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.010294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645116 5.301645 7.296119 2 9 0 -1.111907 7.922396 3.842323 3 9 0 3.888837 9.620144 3.882912 4 8 0 3.114671 5.624686 4.903600 5 1 0 3.256971 5.387650 3.965554 6 7 0 5.257050 7.456354 0.950443 7 7 0 4.349982 6.052615 2.458226 8 7 0 4.951463 7.088116 3.082317 9 7 0 2.054000 7.542741 8.479279 10 7 0 -0.390200 9.412794 15.447078 11 6 0 4.556490 6.319400 1.181196 12 6 0 5.483778 7.914223 2.169966 13 6 0 4.939322 7.173516 4.534691 14 6 0 3.539414 6.927136 5.063154 15 6 0 2.419416 8.005659 4.927134 16 6 0 1.063412 7.509840 4.594766 17 6 0 0.117144 8.360895 4.154731 18 6 0 0.345928 9.792193 4.256764 19 6 0 1.633642 10.180314 4.202832 20 6 0 2.659064 9.344710 4.365074 21 6 0 3.075009 7.578020 6.296458 22 6 0 2.295486 6.918100 7.364544 23 6 0 1.007628 5.523154 8.871718 24 6 0 1.323199 6.765212 9.351003 25 6 0 0.953170 7.318330 10.667595 26 6 0 0.298608 6.535045 11.627788 27 6 0 -0.050141 7.068856 12.857992 28 6 0 0.258105 8.404359 13.144487 29 6 0 0.915149 9.196511 12.196843 30 6 0 1.258223 8.651984 10.968366 31 6 0 -0.101036 8.962909 14.419939 32 1 0 4.188735 5.671951 0.398429 33 1 0 6.011321 8.818200 2.437778 34 1 0 0.834136 6.459038 4.721727 35 1 0 -0.485265 10.428259 4.556006 36 1 0 3.702304 8.371906 6.689597 37 1 0 0.442971 4.734772 9.347403 38 1 0 0.061599 5.497297 11.420391 39 1 0 -0.556195 6.459233 13.597904 40 1 0 1.151628 10.229619 12.425563 41 1 0 1.766565 9.256042 10.226474 42 1 0 5.325783 8.148529 4.820415 43 1 0 5.584425 6.391645 4.944421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137920 0.000000 3 F 5.944216 5.281235 0.000000 4 O 2.826321 4.926434 4.195811 0.000000 5 H 3.701099 5.052447 4.280197 0.977940 0.000000 6 N 7.612912 7.010262 3.892732 4.855125 4.167822 7 N 5.593341 5.936669 3.869063 2.772899 1.977091 8 N 5.646196 6.167502 2.860296 2.971952 2.557927 9 N 2.567014 5.627475 5.367386 4.193977 5.144441 10 N 9.353192 11.722308 12.332198 11.738774 12.701537 11 C 6.848664 6.463893 4.317400 4.051883 3.210849 12 C 6.916525 6.804403 2.896237 4.281051 3.816591 13 C 4.688408 6.136576 2.741227 2.421635 2.518638 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677406 3.695130 2.419951 2.480518 2.912062 16 C 3.537204 2.338458 3.597659 2.803008 3.116296 17 C 4.643493 1.341807 3.985632 4.127084 4.328336 18 C 5.575893 2.406904 3.566732 5.045043 5.287625 19 C 5.776674 3.572982 2.345644 4.841309 5.065681 20 C 5.095634 4.064046 1.349329 3.786314 4.021869 21 C 2.868065 4.865352 3.264628 2.399405 3.203740 22 C 1.743728 5.002497 4.686318 2.898315 3.849658 23 C 1.714051 5.961846 7.069292 4.493985 5.398922 24 C 2.543267 6.133056 6.680806 4.928445 5.885594 25 C 3.989067 7.156380 7.742636 6.384681 7.345228 26 C 4.700821 8.032918 9.076932 7.346678 8.293266 27 C 6.077119 9.118014 10.128015 8.681821 9.635295 28 C 6.764173 9.414854 10.021832 9.154166 10.116646 29 C 6.302375 8.690819 8.839895 8.413515 9.367266 30 C 4.985965 7.545217 7.619785 7.027967 7.980617 31 C 8.197726 10.676633 11.286274 10.585141 11.547851 32 H 7.361063 6.709822 5.274447 4.631675 3.697755 33 H 7.418448 7.315435 2.690068 4.966829 4.657168 34 H 2.936791 2.588793 4.475199 2.435172 2.754959 35 H 6.191035 2.679809 4.498764 6.012876 6.305609 36 H 3.745182 5.611208 3.077398 3.329011 4.065036 37 H 2.444231 6.548626 8.099477 5.260923 6.108122 38 H 4.422152 8.042719 9.405276 7.197641 8.111536 39 H 6.774827 9.880336 11.141398 9.474316 10.414927 40 H 7.130193 9.171635 8.991144 9.035424 9.972407 41 H 4.923310 7.128927 6.699059 6.583094 7.508987 42 H 5.270784 6.515494 2.260393 3.356444 3.554324 43 H 4.715584 6.956916 3.798029 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614007 6.142408 0.000000 10 N 15.680290 14.229210 13.668387 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412794 12 C 1.322227 2.198675 1.340968 7.190884 14.595583 13 C 3.609402 2.432169 1.454933 4.901141 12.349023 14 C 4.488288 2.864866 2.437931 3.775624 11.377445 15 C 4.916093 3.692828 3.264429 3.600772 10.979217 16 C 5.556127 4.182087 4.193124 4.008964 11.113366 17 C 6.124074 5.111087 5.112795 4.808587 11.352577 18 C 6.364512 5.766423 5.468300 5.080077 11.220916 19 C 5.579164 5.240234 4.671742 5.041973 11.450681 20 C 4.687763 4.163312 3.463059 4.532095 11.494062 21 C 5.775463 4.322551 3.753903 2.410065 9.955296 22 C 7.085285 5.389061 5.041883 1.300433 8.874895 23 C 9.194642 7.251520 7.177750 2.308167 7.766504 24 C 9.301734 7.561719 7.250172 1.377869 6.863495 25 C 10.628521 8.974080 8.577632 2.459860 5.388403 26 C 11.808499 10.036296 9.745769 3.742988 4.831447 27 C 13.042475 11.337944 10.980903 4.881097 3.508996 28 C 13.212980 11.682051 11.180669 5.072651 2.595991 29 C 12.180384 10.794574 10.188805 4.225189 3.509237 30 C 10.852599 9.420094 8.847342 2.838879 4.832701 31 C 14.574158 13.090606 12.553257 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564875 16.168562 33 H 2.153070 3.226287 2.128831 7.333957 14.511200 34 H 5.897405 4.201165 4.476135 4.096545 11.191820 35 H 7.403139 6.850296 6.548765 5.492373 10.938723 36 H 6.016091 4.868583 4.027528 2.570483 9.722423 37 H 10.054417 8.028836 8.069450 3.351677 7.732018 38 H 11.851177 9.950830 9.796170 4.099224 5.634666 39 H 13.955154 12.179013 11.887277 5.847002 3.488627 40 H 12.498954 11.270521 10.564281 4.858678 3.489124 41 H 10.073088 8.790999 8.116801 2.463881 5.650745 42 H 3.931985 3.305296 2.070163 4.945587 12.132469 43 H 4.146400 2.796418 2.086419 5.126806 12.455091 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622903 1.516482 0.000000 15 C 4.630616 4.123185 2.682611 1.560804 0.000000 16 C 5.027047 5.057946 3.890938 2.586410 1.481570 17 C 5.719913 5.739301 4.980727 3.820056 2.454232 18 C 6.264842 5.854828 5.294713 4.365452 2.817881 19 C 5.707887 4.908285 4.480902 3.867207 2.423051 20 C 4.784329 3.852766 3.153162 2.665896 1.471870 21 C 5.472186 4.789899 2.596750 1.469817 1.577253 22 C 6.610928 6.175849 3.881131 2.616073 2.671911 23 C 8.507206 8.406343 6.082081 4.783960 4.869879 24 C 8.797651 8.378421 6.036548 4.829439 4.723454 25 C 10.196741 9.648377 7.315933 6.184776 5.964494 26 C 11.283056 10.873754 8.500347 7.331506 7.180480 27 C 12.574987 12.065356 9.704795 8.582803 8.359116 28 C 12.881905 12.165031 9.877112 8.846305 8.506181 29 C 11.953309 11.093011 8.887916 7.932613 7.518618 30 C 10.588116 9.788332 7.558341 6.561285 6.185676 31 C 14.280931 13.503767 11.239451 10.244349 9.868249 32 H 1.080351 3.137398 4.463938 4.874091 5.393130 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139141 5.499838 4.171092 2.766626 2.224262 35 H 7.327438 6.902394 6.326132 5.358461 3.800513 36 H 5.940109 4.879569 2.758618 2.181562 2.210479 37 H 9.280033 9.329214 7.023307 5.722693 5.843271 38 H 11.212538 10.991447 8.603182 7.386075 7.349392 39 H 13.428840 13.007538 10.623217 9.478128 9.296663 40 H 12.382192 11.371273 9.271044 8.415046 7.923366 41 H 9.910832 8.973598 6.841030 5.935206 5.483856 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637684 2.650368 22 C 3.088662 4.138808 4.660416 4.590915 3.875235 23 C 4.716180 5.576352 6.321419 6.624163 6.135257 24 C 4.821178 5.567946 6.005742 6.185706 5.770428 25 C 6.076848 6.648554 6.898368 7.102615 6.836524 26 C 7.141327 7.695014 8.058737 8.378560 8.137137 27 C 8.349574 8.800233 9.030756 9.350299 9.200488 28 C 8.634026 8.990966 8.995855 9.219507 9.150243 29 C 7.788351 8.124693 7.982713 8.086304 8.024950 30 C 6.478057 6.914652 6.868621 6.946163 6.785698 31 C 10.000069 10.285160 10.206743 10.434580 10.433803 32 H 5.545694 6.157766 6.828639 6.428633 5.618125 33 H 5.553936 6.156166 6.029433 4.912723 3.902475 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705901 2.727290 37 H 5.538367 6.341827 7.176456 7.585396 7.140462 38 H 7.186314 7.809807 8.357303 8.746149 8.445526 39 H 9.207790 9.656253 9.958882 10.339691 10.193578 40 H 8.290137 8.542187 8.220083 8.236995 8.247843 41 H 5.937995 6.355151 6.159797 6.095589 5.929623 42 H 4.315861 5.255298 5.274305 4.259280 2.957969 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100761 4.723293 3.020356 2.507292 1.401413 27 C 7.285571 5.975171 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488378 5.517934 4.955659 3.765173 2.422315 30 C 5.126483 4.131561 3.774693 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230375 32 H 6.297637 7.325574 9.051973 9.463356 10.891979 33 H 5.004936 6.456844 8.791465 8.601508 9.775704 34 H 2.958617 3.054630 4.257747 4.665097 6.008818 35 H 4.881454 5.285989 6.701803 6.299243 7.006587 36 H 1.085500 2.132661 4.487574 3.914676 4.948961 37 H 4.931526 3.482881 1.080120 2.213030 2.945841 38 H 6.297995 4.843431 2.718708 2.735253 2.162814 39 H 8.230944 6.870038 5.065434 4.654236 3.406310 40 H 6.949554 6.155362 5.899268 4.635134 3.406676 41 H 4.469095 3.733145 4.042994 2.677174 2.147307 42 H 2.751394 4.143580 6.477045 6.201651 7.348366 43 H 3.087500 4.117192 6.093030 6.141300 7.420376 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915390 13.234808 13.615355 12.741329 11.366268 33 H 11.059122 12.181232 12.161594 11.016054 9.766806 34 H 6.927211 8.206866 8.663658 7.961010 6.633955 35 H 8.110591 8.966488 8.854986 7.865161 6.878464 36 H 6.272554 7.336748 7.316362 6.227195 4.935568 37 H 2.908948 4.244449 5.283738 5.315014 4.317025 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614880 9.729795 9.748691 8.658156 7.388898 43 H 8.522196 9.738150 9.983074 9.070118 7.753262 31 32 33 34 35 31 C 0.000000 32 H 15.027817 0.000000 33 H 13.451916 4.168890 0.000000 34 H 10.059783 5.528448 6.130686 0.000000 35 H 9.979582 7.858383 7.020314 4.186048 0.000000 36 H 8.635558 6.863321 4.858880 3.969630 5.129964 37 H 6.625987 9.746445 9.768512 4.952069 7.498994 38 H 4.586307 11.770616 11.274526 6.811304 8.469547 39 H 2.674192 14.048499 13.162272 8.984406 9.874924 40 H 2.674183 13.215457 11.196633 8.582959 8.040449 41 H 4.599892 10.737927 8.881073 6.244590 6.212813 42 H 11.057325 5.194254 2.568147 4.799897 6.247829 43 H 11.345541 4.809569 3.514779 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625595 2.241465 0.000000 39 H 8.337735 4.694556 2.459381 0.000000 40 H 6.546629 6.338028 4.959174 4.301958 0.000000 41 H 4.127745 4.792343 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848749 10.700267 8.921479 43 H 3.241829 6.968933 8.558017 10.611058 9.505116 41 42 43 41 H 0.000000 42 H 6.566589 0.000000 43 H 7.119053 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277569 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3781166142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2333 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 -0.000000099 -0.000001052 2 9 0.000000008 0.000001449 -0.000000080 3 9 0.000000169 0.000001296 0.000000994 4 8 0.000000087 0.000000863 -0.000000828 5 1 0.000000093 0.000001271 -0.000000915 6 7 0.000000322 0.000002546 0.000000219 7 7 0.000000170 0.000001830 -0.000000607 8 7 0.000000299 0.000001687 -0.000000009 9 7 -0.000000129 -0.000000714 -0.000000136 10 7 -0.000000509 -0.000003686 0.000000673 11 6 0.000000310 0.000002511 -0.000000484 12 6 0.000000328 0.000002017 0.000000252 13 6 0.000000118 0.000000960 0.000000066 14 6 0.000000009 0.000000874 -0.000000181 15 6 -0.000000046 0.000000831 0.000000100 16 6 0.000000257 0.000001098 -0.000000096 17 6 0.000000444 0.000001137 0.000000325 18 6 0.000000086 0.000001258 0.000000872 19 6 0.000000338 0.000001422 0.000001093 20 6 0.000000366 0.000000908 0.000000882 21 6 0.000000043 0.000000227 0.000000086 22 6 0.000000003 -0.000000198 -0.000000339 23 6 -0.000000181 -0.000000885 -0.000000989 24 6 -0.000000187 -0.000001004 -0.000000325 25 6 -0.000000217 -0.000001639 -0.000000204 26 6 -0.000000333 -0.000002046 -0.000000583 27 6 -0.000000388 -0.000002502 -0.000000358 28 6 -0.000000374 -0.000002651 0.000000321 29 6 -0.000000300 -0.000002369 0.000000699 30 6 -0.000000190 -0.000001778 0.000000451 31 6 -0.000000335 -0.000003363 0.000000319 32 1 0.000000325 0.000002841 -0.000000715 33 1 0.000000301 0.000001841 0.000000787 34 1 0.000000098 0.000001119 -0.000000605 35 1 0.000000218 0.000001152 0.000001129 36 1 0.000000022 0.000000020 0.000000430 37 1 -0.000000257 -0.000001055 -0.000001352 38 1 -0.000000355 -0.000001947 -0.000001065 39 1 -0.000000461 -0.000002893 -0.000000685 40 1 -0.000000241 -0.000002438 0.000001104 41 1 -0.000000128 -0.000001467 0.000000717 42 1 0.000000147 0.000000819 0.000000425 43 1 0.000000092 0.000000758 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000049 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 57 58 59 60 79 DE= 1.73D-11 DEPred=-2.01D-12 R=-8.60D+00 Trust test=-8.60D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00010 0.00183 0.00232 0.00321 0.00809 Eigenvalues --- 0.01121 0.01479 0.01608 0.01624 0.01757 Eigenvalues --- 0.01810 0.01921 0.01940 0.02023 0.02084 Eigenvalues --- 0.02104 0.02148 0.02160 0.02172 0.02192 Eigenvalues --- 0.02206 0.02220 0.02242 0.02279 0.02328 Eigenvalues --- 0.02451 0.02531 0.02585 0.02635 0.02846 Eigenvalues --- 0.02915 0.03323 0.04275 0.05130 0.05712 Eigenvalues --- 0.05785 0.05939 0.06689 0.06738 0.07409 Eigenvalues --- 0.07918 0.08456 0.09147 0.10206 0.12316 Eigenvalues --- 0.13135 0.14163 0.15283 0.15890 0.15965 Eigenvalues --- 0.16000 0.16009 0.16024 0.16047 0.16188 Eigenvalues --- 0.16411 0.16919 0.18100 0.19554 0.20798 Eigenvalues --- 0.21991 0.22069 0.22805 0.22873 0.23875 Eigenvalues --- 0.24015 0.24113 0.24622 0.24731 0.25054 Eigenvalues --- 0.25458 0.26032 0.27625 0.28616 0.28854 Eigenvalues --- 0.29222 0.29959 0.30676 0.32161 0.32439 Eigenvalues --- 0.33144 0.34298 0.34321 0.34836 0.34973 Eigenvalues --- 0.35068 0.35292 0.35334 0.35355 0.35432 Eigenvalues --- 0.35485 0.35595 0.35677 0.35816 0.35962 Eigenvalues --- 0.36167 0.36344 0.38234 0.39913 0.42107 Eigenvalues --- 0.42502 0.43550 0.45633 0.45892 0.46471 Eigenvalues --- 0.46924 0.47209 0.48048 0.49303 0.50195 Eigenvalues --- 0.51042 0.51879 0.52224 0.52669 0.53878 Eigenvalues --- 0.55180 0.56461 0.56920 0.58864 0.61180 Eigenvalues --- 0.64608 0.67022 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.84191141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27309 0.72691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 -0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.514593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645123 5.301643 7.296121 2 9 0 -1.111908 7.922397 3.842330 3 9 0 3.888837 9.620144 3.882912 4 8 0 3.114672 5.624685 4.903599 5 1 0 3.256971 5.387651 3.965552 6 7 0 5.257047 7.456356 0.950442 7 7 0 4.349980 6.052616 2.458224 8 7 0 4.951462 7.088116 3.082315 9 7 0 2.054002 7.542740 8.479279 10 7 0 -0.390208 9.412798 15.447074 11 6 0 4.556487 6.319402 1.181194 12 6 0 5.483777 7.914223 2.169964 13 6 0 4.939322 7.173515 4.534689 14 6 0 3.539415 6.927135 5.063153 15 6 0 2.419417 8.005659 4.927135 16 6 0 1.063412 7.509840 4.594769 17 6 0 0.117144 8.360896 4.154736 18 6 0 0.345928 9.792193 4.256770 19 6 0 1.633642 10.180314 4.202836 20 6 0 2.659064 9.344710 4.365075 21 6 0 3.075012 7.578019 6.296459 22 6 0 2.295489 6.918098 7.364545 23 6 0 1.007633 5.523151 8.871720 24 6 0 1.323202 6.765211 9.351004 25 6 0 0.953171 7.318330 10.667594 26 6 0 0.298605 6.535046 11.627786 27 6 0 -0.050146 7.068858 12.857990 28 6 0 0.258102 8.404360 13.144484 29 6 0 0.915149 9.196511 12.196842 30 6 0 1.258225 8.651983 10.968366 31 6 0 -0.101041 8.962912 14.419935 32 1 0 4.188730 5.671953 0.398427 33 1 0 6.011321 8.818200 2.437776 34 1 0 0.834137 6.459038 4.721730 35 1 0 -0.485264 10.428260 4.556013 36 1 0 3.702307 8.371904 6.689597 37 1 0 0.442978 4.734769 9.347405 38 1 0 0.061595 5.497298 11.420389 39 1 0 -0.556202 6.459236 13.597901 40 1 0 1.151629 10.229619 12.425562 41 1 0 1.766570 9.256040 10.226475 42 1 0 5.325784 8.148528 4.820413 43 1 0 5.584426 6.391644 4.944418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137922 0.000000 3 F 5.944216 5.281235 0.000000 4 O 2.826321 4.926434 4.195810 0.000000 5 H 3.701099 5.052447 4.280197 0.977940 0.000000 6 N 7.612912 7.010264 3.892731 4.855125 4.167822 7 N 5.593341 5.936670 3.869062 2.772899 1.977091 8 N 5.646195 6.167503 2.860295 2.971952 2.557927 9 N 2.567014 5.627471 5.367385 4.193977 5.144441 10 N 9.353192 11.722296 12.332196 11.738775 12.701537 11 C 6.848664 6.463895 4.317399 4.051883 3.210849 12 C 6.916525 6.804405 2.896237 4.281051 3.816592 13 C 4.688407 6.136576 2.741227 2.421635 2.518638 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677407 3.695130 2.419951 2.480518 2.912062 16 C 3.537206 2.338458 3.597659 2.803008 3.116296 17 C 4.643495 1.341807 3.985632 4.127084 4.328335 18 C 5.575895 2.406904 3.566732 5.045043 5.287624 19 C 5.776675 3.572982 2.345644 4.841309 5.065681 20 C 5.095635 4.064046 1.349328 3.786314 4.021869 21 C 2.868065 4.865351 3.264628 2.399405 3.203740 22 C 1.743728 5.002496 4.686318 2.898315 3.849658 23 C 1.714051 5.961845 7.069292 4.493985 5.398922 24 C 2.543267 6.133052 6.680805 4.928445 5.885594 25 C 3.989067 7.156373 7.742635 6.384682 7.345228 26 C 4.700821 8.032909 9.076931 7.346678 8.293266 27 C 6.077119 9.118004 10.128014 8.681822 9.635295 28 C 6.764173 9.414844 10.021831 9.154167 10.116647 29 C 6.302375 8.690811 8.839894 8.413515 9.367266 30 C 4.985965 7.545211 7.619784 7.027967 7.980616 31 C 8.197726 10.676622 11.286273 10.585142 11.547851 32 H 7.361063 6.709823 5.274446 4.631675 3.697755 33 H 7.418448 7.315437 2.690068 4.966829 4.657168 34 H 2.936793 2.588793 4.475198 2.435172 2.754959 35 H 6.191037 2.679809 4.498764 6.012876 6.305609 36 H 3.745181 5.611208 3.077398 3.329011 4.065036 37 H 2.444231 6.548625 8.099477 5.260923 6.108122 38 H 4.422152 8.042710 9.405275 7.197642 8.111537 39 H 6.774827 9.880324 11.141397 9.474316 10.414927 40 H 7.130193 9.171627 8.991143 9.035423 9.972406 41 H 4.923310 7.128923 6.699058 6.583094 7.508987 42 H 5.270783 6.515494 2.260393 3.356444 3.554324 43 H 4.715582 6.956916 3.798029 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614007 6.142408 0.000000 10 N 15.680290 14.229210 13.668388 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412794 12 C 1.322227 2.198675 1.340968 7.190884 14.595583 13 C 3.609402 2.432170 1.454933 4.901142 12.349025 14 C 4.488288 2.864866 2.437931 3.775624 11.377445 15 C 4.916093 3.692827 3.264429 3.600771 10.979214 16 C 5.556128 4.182087 4.193125 4.008961 11.113360 17 C 6.124075 5.111087 5.112796 4.808583 11.352567 18 C 6.364513 5.766423 5.468301 5.080073 11.220906 19 C 5.579165 5.240234 4.671743 5.041971 11.450674 20 C 4.687763 4.163312 3.463059 4.532093 11.494059 21 C 5.775463 4.322551 3.753903 2.410065 9.955296 22 C 7.085285 5.389061 5.041883 1.300433 8.874895 23 C 9.194642 7.251520 7.177750 2.308167 7.766504 24 C 9.301734 7.561719 7.250172 1.377869 6.863495 25 C 10.628521 8.974080 8.577633 2.459860 5.388403 26 C 11.808499 10.036297 9.745770 3.742988 4.831447 27 C 13.042475 11.337945 10.980904 4.881097 3.508996 28 C 13.212980 11.682052 11.180669 5.072651 2.595991 29 C 12.180383 10.794574 10.188805 4.225189 3.509237 30 C 10.852599 9.420094 8.847342 2.838879 4.832701 31 C 14.574158 13.090606 12.553257 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564875 16.168561 33 H 2.153070 3.226287 2.128831 7.333957 14.511201 34 H 5.897406 4.201166 4.476135 4.096542 11.191815 35 H 7.403140 6.850296 6.548765 5.492369 10.938711 36 H 6.016091 4.868583 4.027528 2.570483 9.722424 37 H 10.054417 8.028836 8.069450 3.351677 7.732018 38 H 11.851178 9.950830 9.796171 4.099225 5.634666 39 H 13.955154 12.179013 11.887278 5.847002 3.488627 40 H 12.498953 11.270521 10.564281 4.858677 3.489124 41 H 10.073087 8.790999 8.116800 2.463881 5.650745 42 H 3.931985 3.305296 2.070163 4.945588 12.132471 43 H 4.146400 2.796418 2.086419 5.126808 12.455095 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622903 1.516482 0.000000 15 C 4.630616 4.123185 2.682611 1.560804 0.000000 16 C 5.027047 5.057947 3.890938 2.586410 1.481570 17 C 5.719914 5.739302 4.980727 3.820056 2.454232 18 C 6.264842 5.854828 5.294713 4.365452 2.817880 19 C 5.707888 4.908286 4.480902 3.867207 2.423051 20 C 4.784329 3.852766 3.153162 2.665896 1.471870 21 C 5.472186 4.789899 2.596749 1.469817 1.577253 22 C 6.610928 6.175849 3.881130 2.616073 2.671911 23 C 8.507206 8.406343 6.082081 4.783959 4.869879 24 C 8.797651 8.378421 6.036549 4.829439 4.723453 25 C 10.196741 9.648378 7.315934 6.184776 5.964492 26 C 11.283056 10.873754 8.500348 7.331507 7.180478 27 C 12.574987 12.065357 9.704796 8.582803 8.359114 28 C 12.881905 12.165032 9.877113 8.846305 8.506178 29 C 11.953309 11.093011 8.887917 7.932613 7.518616 30 C 10.588115 9.788332 7.558342 6.561285 6.185674 31 C 14.280931 13.503767 11.239452 10.244349 9.868247 32 H 1.080351 3.137398 4.463938 4.874091 5.393130 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139142 5.499839 4.171092 2.766626 2.224261 35 H 7.327439 6.902395 6.326132 5.358461 3.800513 36 H 5.940109 4.879569 2.758618 2.181562 2.210479 37 H 9.280033 9.329214 7.023306 5.722692 5.843271 38 H 11.212538 10.991448 8.603185 7.386075 7.349390 39 H 13.428840 13.007539 10.623219 9.478129 9.296661 40 H 12.382191 11.371273 9.271044 8.415045 7.923364 41 H 9.910832 8.973598 6.841030 5.935206 5.483855 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901760 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063348 3.637684 2.650368 22 C 3.088661 4.138807 4.660415 4.590914 3.875235 23 C 4.716180 5.576352 6.321419 6.624163 6.135257 24 C 4.821175 5.567942 6.005739 6.185704 5.770427 25 C 6.076844 6.648549 6.898363 7.102612 6.836522 26 C 7.141322 7.695007 8.058730 8.378556 8.137134 27 C 8.349568 8.800225 9.030748 9.350294 9.200484 28 C 8.634021 8.990958 8.995847 9.219501 9.150240 29 C 7.788347 8.124686 7.982706 8.086299 8.024947 30 C 6.478053 6.914647 6.868616 6.946159 6.785695 31 C 10.000063 10.285151 10.206734 10.434573 10.433799 32 H 5.545695 6.157767 6.828639 6.428633 5.618124 33 H 5.553937 6.156168 6.029434 4.912724 3.902476 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381911 3.705901 2.727289 37 H 5.538367 6.341827 7.176456 7.585396 7.140463 38 H 7.186310 7.809800 8.357296 8.746144 8.445524 39 H 9.207785 9.656244 9.958874 10.339685 10.193574 40 H 8.290133 8.542180 8.220077 8.236990 8.247840 41 H 5.937992 6.355147 6.159794 6.095587 5.929621 42 H 4.315861 5.255298 5.274305 4.259280 2.957969 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100761 4.723294 3.020357 2.507292 1.401413 27 C 7.285571 5.975171 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207656 4.267522 2.792412 29 C 6.488378 5.517934 4.955659 3.765172 2.422315 30 C 5.126483 4.131561 3.774693 2.485959 1.400768 31 C 8.831541 7.726782 6.621466 5.705473 4.230375 32 H 6.297637 7.325574 9.051973 9.463356 10.891979 33 H 5.004937 6.456845 8.791466 8.601508 9.775705 34 H 2.958617 3.054629 4.257746 4.665094 6.008814 35 H 4.881453 5.285988 6.701802 6.299239 7.006581 36 H 1.085500 2.132661 4.487574 3.914676 4.948962 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297995 4.843431 2.718708 2.735253 2.162814 39 H 8.230944 6.870038 5.065434 4.654236 3.406310 40 H 6.949553 6.155362 5.899268 4.635134 3.406676 41 H 4.469094 3.733145 4.042995 2.677173 2.147307 42 H 2.751394 4.143580 6.477045 6.201652 7.348368 43 H 3.087500 4.117192 6.093029 6.141301 7.420379 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915390 13.234807 13.615354 12.741328 11.366268 33 H 11.059123 12.181233 12.161595 11.016054 9.766806 34 H 6.927206 8.206860 8.663653 7.961006 6.633952 35 H 8.110582 8.966478 8.854976 7.865153 6.878458 36 H 6.272555 7.336750 7.316363 6.227196 4.935568 37 H 2.908948 4.244449 5.283738 5.315014 4.317025 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614882 9.729797 9.748693 8.658157 7.388899 43 H 8.522199 9.738154 9.983078 9.070120 7.753263 31 32 33 34 35 31 C 0.000000 32 H 15.027816 0.000000 33 H 13.451916 4.168890 0.000000 34 H 10.059778 5.528449 6.130687 0.000000 35 H 9.979571 7.858384 7.020315 4.186048 0.000000 36 H 8.635558 6.863321 4.858880 3.969630 5.129964 37 H 6.625987 9.746445 9.768512 4.952068 7.498994 38 H 4.586307 11.770616 11.274527 6.811299 8.469539 39 H 2.674192 14.048499 13.162274 8.984400 9.874913 40 H 2.674183 13.215456 11.196633 8.582955 8.040441 41 H 4.599892 10.737927 8.881072 6.244587 6.212808 42 H 11.057327 5.194254 2.568147 4.799897 6.247829 43 H 11.345545 4.809569 3.514778 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625597 2.241465 0.000000 39 H 8.337737 4.694556 2.459381 0.000000 40 H 6.546629 6.338029 4.959174 4.301958 0.000000 41 H 4.127745 4.792343 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848751 10.700269 8.921480 43 H 3.241829 6.968933 8.558020 10.611062 9.505118 41 42 43 41 H 0.000000 42 H 6.566589 0.000000 43 H 7.119053 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277570 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3782281022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000186 -0.000001054 2 9 0.000000240 0.000001477 -0.000000051 3 9 0.000000268 0.000001296 0.000001011 4 8 0.000000049 0.000000845 -0.000000816 5 1 0.000000122 0.000001278 -0.000000908 6 7 0.000000375 0.000002554 0.000000105 7 7 0.000000241 0.000001923 -0.000000545 8 7 0.000000195 0.000001616 -0.000000042 9 7 -0.000000104 -0.000000686 0.000000018 10 7 -0.000000431 -0.000003735 0.000000646 11 6 0.000000331 0.000002484 -0.000000409 12 6 0.000000267 0.000001977 0.000000333 13 6 0.000000142 0.000000961 -0.000000039 14 6 0.000000087 0.000000783 -0.000000226 15 6 0.000000178 0.000000869 0.000000214 16 6 0.000000103 0.000001079 -0.000000105 17 6 0.000000147 0.000001327 0.000000201 18 6 0.000000273 0.000001251 0.000000863 19 6 0.000000201 0.000001160 0.000001129 20 6 0.000000189 0.000001178 0.000000815 21 6 0.000000063 0.000000249 0.000000054 22 6 -0.000000081 -0.000000208 -0.000000263 23 6 -0.000000191 -0.000000825 -0.000000994 24 6 -0.000000155 -0.000001064 -0.000000441 25 6 -0.000000245 -0.000001637 -0.000000201 26 6 -0.000000309 -0.000002044 -0.000000596 27 6 -0.000000387 -0.000002669 -0.000000390 28 6 -0.000000334 -0.000002734 0.000000211 29 6 -0.000000228 -0.000002272 0.000000573 30 6 -0.000000222 -0.000001786 0.000000393 31 6 -0.000000470 -0.000003212 0.000000610 32 1 0.000000332 0.000002832 -0.000000733 33 1 0.000000309 0.000001879 0.000000785 34 1 0.000000088 0.000000973 -0.000000579 35 1 0.000000242 0.000001122 0.000001091 36 1 0.000000046 0.000000055 0.000000450 37 1 -0.000000232 -0.000001016 -0.000001386 38 1 -0.000000339 -0.000001931 -0.000001053 39 1 -0.000000441 -0.000002890 -0.000000653 40 1 -0.000000249 -0.000002411 0.000001128 41 1 -0.000000155 -0.000001467 0.000000725 42 1 0.000000148 0.000000835 0.000000443 43 1 0.000000066 0.000000770 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003735 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000025 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 31 57 58 59 60 80 DE= -1.77D-11 DEPred=-3.51D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 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 0.00185 0.00262 0.00341 0.00807 Eigenvalues --- 0.01182 0.01474 0.01605 0.01644 0.01758 Eigenvalues --- 0.01814 0.01920 0.01956 0.02035 0.02082 Eigenvalues --- 0.02102 0.02149 0.02171 0.02176 0.02192 Eigenvalues --- 0.02206 0.02216 0.02245 0.02285 0.02325 Eigenvalues --- 0.02456 0.02533 0.02583 0.02639 0.02829 Eigenvalues --- 0.02908 0.03349 0.04204 0.05201 0.05725 Eigenvalues --- 0.05800 0.05927 0.06692 0.06734 0.07415 Eigenvalues --- 0.08124 0.08509 0.09134 0.10283 0.12365 Eigenvalues --- 0.13154 0.14347 0.15231 0.15885 0.15975 Eigenvalues --- 0.16002 0.16011 0.16038 0.16054 0.16191 Eigenvalues --- 0.16422 0.16894 0.18078 0.19729 0.20772 Eigenvalues --- 0.21990 0.22157 0.22800 0.23155 0.23831 Eigenvalues --- 0.23993 0.24115 0.24621 0.24729 0.25096 Eigenvalues --- 0.25409 0.26078 0.27736 0.28688 0.29068 Eigenvalues --- 0.29849 0.30421 0.30529 0.32144 0.32515 Eigenvalues --- 0.33326 0.34247 0.34320 0.34880 0.34936 Eigenvalues --- 0.35049 0.35287 0.35337 0.35362 0.35432 Eigenvalues --- 0.35487 0.35591 0.35692 0.35826 0.35970 Eigenvalues --- 0.36279 0.36433 0.38130 0.39760 0.42095 Eigenvalues --- 0.42508 0.43341 0.45791 0.46053 0.46469 Eigenvalues --- 0.46797 0.47227 0.48060 0.49419 0.49799 Eigenvalues --- 0.50794 0.51819 0.52299 0.52470 0.53625 Eigenvalues --- 0.55134 0.55609 0.56800 0.58883 0.60899 Eigenvalues --- 0.64596 0.67601 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.17737896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77391 0.22609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 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D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 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=-2.318728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645110 5.301649 7.296116 2 9 0 -1.111908 7.922391 3.842313 3 9 0 3.888834 9.620146 3.882910 4 8 0 3.114671 5.624687 4.903601 5 1 0 3.256974 5.387651 3.965555 6 7 0 5.257054 7.456353 0.950446 7 7 0 4.349989 6.052612 2.458229 8 7 0 4.951464 7.088117 3.082320 9 7 0 2.053997 7.542742 8.479279 10 7 0 -0.390188 9.412790 15.447085 11 6 0 4.556499 6.319396 1.181199 12 6 0 5.483778 7.914224 2.169968 13 6 0 4.939320 7.173519 4.534694 14 6 0 3.539412 6.927138 5.063154 15 6 0 2.419412 8.005660 4.927132 16 6 0 1.063410 7.509839 4.594761 17 6 0 0.117142 8.360892 4.154724 18 6 0 0.345924 9.792190 4.256757 19 6 0 1.633637 10.180313 4.202826 20 6 0 2.659060 9.344711 4.365071 21 6 0 3.075005 7.578023 6.296457 22 6 0 2.295481 6.918103 7.364543 23 6 0 1.007623 5.523157 8.871717 24 6 0 1.323196 6.765214 9.351003 25 6 0 0.953169 7.318331 10.667595 26 6 0 0.298602 6.535047 11.627787 27 6 0 -0.050144 7.068857 12.857992 28 6 0 0.258111 8.404357 13.144490 29 6 0 0.915159 9.196508 12.196849 30 6 0 1.258230 8.651982 10.968370 31 6 0 -0.101027 8.962906 14.419944 32 1 0 4.188748 5.671944 0.398432 33 1 0 6.011317 8.818204 2.437779 34 1 0 0.834135 6.459037 4.721722 35 1 0 -0.485270 10.428256 4.555996 36 1 0 3.702297 8.371910 6.689596 37 1 0 0.442965 4.734775 9.347401 38 1 0 0.061587 5.497301 11.420386 39 1 0 -0.556201 6.459235 13.597903 40 1 0 1.151644 10.229613 12.425572 41 1 0 1.766576 9.256039 10.226480 42 1 0 5.325780 8.148533 4.820417 43 1 0 5.584424 6.391650 4.944426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137917 0.000000 3 F 5.944215 5.281235 0.000000 4 O 2.826322 4.926433 4.195810 0.000000 5 H 3.701100 5.052448 4.280198 0.977940 0.000000 6 N 7.612912 7.010262 3.892734 4.855125 4.167821 7 N 5.593342 5.936673 3.869067 2.772900 1.977091 8 N 5.646196 6.167502 2.860297 2.971952 2.557926 9 N 2.567014 5.627481 5.367386 4.193976 5.144441 10 N 9.353192 11.722324 12.332200 11.738774 12.701538 11 C 6.848664 6.463896 4.317403 4.051883 3.210849 12 C 6.916525 6.804402 2.896237 4.281050 3.816590 13 C 4.688409 6.136576 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480518 2.912063 16 C 3.537202 2.338458 3.597659 2.803008 3.116297 17 C 4.643490 1.341807 3.985632 4.127083 4.328337 18 C 5.575890 2.406904 3.566732 5.045043 5.287626 19 C 5.776672 3.572982 2.345644 4.841309 5.065682 20 C 5.095633 4.064046 1.349328 3.786314 4.021870 21 C 2.868065 4.865352 3.264627 2.399405 3.203740 22 C 1.743728 5.002499 4.686318 2.898315 3.849658 23 C 1.714051 5.961848 7.069292 4.493985 5.398922 24 C 2.543267 6.133062 6.680806 4.928445 5.885595 25 C 3.989067 7.156389 7.742637 6.384681 7.345229 26 C 4.700821 8.032923 9.076933 7.346678 8.293267 27 C 6.077119 9.118022 10.128016 8.681821 9.635296 28 C 6.764173 9.414868 10.021834 9.154166 10.116647 29 C 6.302375 8.690836 8.839897 8.413514 9.367267 30 C 4.985966 7.545233 7.619787 7.027966 7.980617 31 C 8.197726 10.676649 11.286276 10.585141 11.547851 32 H 7.361063 6.709827 5.274451 4.631675 3.697755 33 H 7.418448 7.315431 2.690065 4.966828 4.657167 34 H 2.936789 2.588793 4.475198 2.435172 2.754960 35 H 6.191032 2.679809 4.498764 6.012876 6.305610 36 H 3.745182 5.611209 3.077398 3.329011 4.065036 37 H 2.444231 6.548627 8.099476 5.260924 6.108122 38 H 4.422152 8.042720 9.405276 7.197642 8.111537 39 H 6.774827 9.880342 11.141399 9.474316 10.414927 40 H 7.130193 9.171656 8.991147 9.035423 9.972407 41 H 4.923311 7.128946 6.699062 6.583093 7.508988 42 H 5.270785 6.515493 2.260393 3.356444 3.554324 43 H 4.715586 6.956916 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142407 0.000000 10 N 15.680291 14.229211 13.668386 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412796 12 C 1.322227 2.198675 1.340968 7.190883 14.595582 13 C 3.609402 2.432169 1.454933 4.901139 12.349019 14 C 4.488288 2.864867 2.437931 3.775624 11.377445 15 C 4.916094 3.692831 3.264430 3.600774 10.979221 16 C 5.556127 4.182091 4.193125 4.008968 11.113375 17 C 6.124075 5.111091 5.112796 4.808592 11.352589 18 C 6.364513 5.766428 5.468301 5.080081 11.220929 19 C 5.579165 5.240239 4.671743 5.041977 11.450690 20 C 4.687764 4.163316 3.463060 4.532097 11.494067 21 C 5.775464 4.322552 3.753903 2.410065 9.955296 22 C 7.085285 5.389062 5.041883 1.300433 8.874895 23 C 9.194642 7.251521 7.177751 2.308167 7.766504 24 C 9.301735 7.561720 7.250171 1.377869 6.863495 25 C 10.628521 8.974081 8.577632 2.459860 5.388403 26 C 11.808499 10.036297 9.745769 3.742988 4.831447 27 C 13.042475 11.337945 10.980903 4.881097 3.508996 28 C 13.212981 11.682052 11.180667 5.072651 2.595991 29 C 12.180384 10.794575 10.188803 4.225188 3.509237 30 C 10.852600 9.420095 8.847341 2.838879 4.832701 31 C 14.574159 13.090607 12.553255 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168566 33 H 2.153070 3.226287 2.128831 7.333955 14.511197 34 H 5.897404 4.201168 4.476134 4.096549 11.191829 35 H 7.403141 6.850301 6.548766 5.492378 10.938740 36 H 6.016092 4.868584 4.027528 2.570482 9.722421 37 H 10.054417 8.028837 8.069450 3.351677 7.732019 38 H 11.851178 9.950831 9.796170 4.099225 5.634666 39 H 13.955154 12.179014 11.887277 5.847002 3.488628 40 H 12.498955 11.270522 10.564279 4.858677 3.489124 41 H 10.073089 8.791001 8.116799 2.463881 5.650745 42 H 3.931985 3.305296 2.070163 4.945586 12.132465 43 H 4.146400 2.796417 2.086419 5.126803 12.455085 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123184 2.682611 1.560804 0.000000 16 C 5.027050 5.057945 3.890938 2.586410 1.481570 17 C 5.719917 5.739299 4.980727 3.820056 2.454232 18 C 6.264846 5.854827 5.294713 4.365452 2.817881 19 C 5.707892 4.908284 4.480902 3.867207 2.423051 20 C 4.784333 3.852765 3.153162 2.665896 1.471870 21 C 5.472187 4.789899 2.596749 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671912 23 C 8.507207 8.406343 6.082081 4.783960 4.869879 24 C 8.797652 8.378420 6.036547 4.829439 4.723456 25 C 10.196743 9.648377 7.315931 6.184775 5.964496 26 C 11.283057 10.873753 8.500346 7.331506 7.180482 27 C 12.574988 12.065355 9.704793 8.582803 8.359118 28 C 12.881907 12.165030 9.877109 8.846305 8.506184 29 C 11.953311 11.093010 8.887912 7.932613 7.518623 30 C 10.588118 9.788331 7.558338 6.561284 6.185680 31 C 14.280933 13.503766 11.239447 10.244348 9.868253 32 H 1.080351 3.137398 4.463938 4.874092 5.393134 33 H 3.152702 1.080370 2.872493 4.071736 4.445096 34 H 5.139143 5.499836 4.171092 2.766626 2.224262 35 H 7.327443 6.902393 6.326132 5.358461 3.800513 36 H 5.940110 4.879568 2.758618 2.181562 2.210479 37 H 9.280034 9.329214 7.023307 5.722693 5.843271 38 H 11.212538 10.991447 8.603183 7.386075 7.349392 39 H 13.428841 13.007537 10.623216 9.478128 9.296665 40 H 12.382195 11.371271 9.271039 8.415045 7.923371 41 H 9.910835 8.973597 6.841025 5.935206 5.483862 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637684 2.650368 22 C 3.088663 4.138809 4.660417 4.590915 3.875236 23 C 4.716181 5.576353 6.321420 6.624163 6.135257 24 C 4.821181 5.567950 6.005747 6.185709 5.770429 25 C 6.076853 6.648561 6.898375 7.102620 6.836526 26 C 7.141330 7.695018 8.058741 8.378563 8.137138 27 C 8.349578 8.800240 9.030762 9.350303 9.200490 28 C 8.634033 8.990976 8.995866 9.219514 9.150247 29 C 7.788361 8.124706 7.982727 8.086314 8.024955 30 C 6.478066 6.914665 6.868634 6.946172 6.785703 31 C 10.000077 10.285172 10.206755 10.434588 10.433807 32 H 5.545698 6.157771 6.828645 6.428638 5.618129 33 H 5.553933 6.156162 6.029429 4.912719 3.902472 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705901 2.727289 37 H 5.538368 6.341828 7.176456 7.585396 7.140462 38 H 7.186314 7.809807 8.357303 8.746149 8.445526 39 H 9.207793 9.656258 9.958887 10.339694 10.193579 40 H 8.290148 8.542203 8.220101 8.237007 8.247850 41 H 5.938006 6.355166 6.159814 6.095601 5.929630 42 H 4.315860 5.255298 5.274305 4.259280 2.957968 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100761 4.723294 3.020356 2.507292 1.401413 27 C 7.285571 5.975171 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207656 4.267522 2.792412 29 C 6.488378 5.517934 4.955660 3.765173 2.422315 30 C 5.126483 4.131561 3.774693 2.485959 1.400768 31 C 8.831541 7.726782 6.621466 5.705474 4.230376 32 H 6.297639 7.325576 9.051974 9.463358 10.891981 33 H 5.004935 6.456843 8.791464 8.601506 9.775702 34 H 2.958617 3.054632 4.257749 4.665101 6.008824 35 H 4.881454 5.285990 6.701804 6.299247 7.006596 36 H 1.085500 2.132660 4.487573 3.914675 4.948960 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297995 4.843431 2.718707 2.735253 2.162814 39 H 8.230944 6.870038 5.065434 4.654236 3.406310 40 H 6.949553 6.155362 5.899268 4.635134 3.406676 41 H 4.469094 3.733145 4.042995 2.677174 2.147307 42 H 2.751394 4.143580 6.477045 6.201650 7.348364 43 H 3.087500 4.117191 6.093029 6.141298 7.420373 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915392 13.234810 13.615358 12.741333 11.366272 33 H 11.059121 12.181230 12.161591 11.016051 9.766803 34 H 6.927214 8.206870 8.663665 7.961019 6.633964 35 H 8.110595 8.966495 8.855000 7.865179 6.878480 36 H 6.272554 7.336748 7.316360 6.227193 4.935566 37 H 2.908948 4.244449 5.283738 5.315014 4.317025 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614879 9.729793 9.748688 8.658151 7.388894 43 H 8.522194 9.738146 9.983069 9.070110 7.753255 31 32 33 34 35 31 C 0.000000 32 H 15.027820 0.000000 33 H 13.451913 4.168890 0.000000 34 H 10.059791 5.528451 6.130683 0.000000 35 H 9.979598 7.858389 7.020310 4.186048 0.000000 36 H 8.635556 6.863322 4.858878 3.969631 5.129964 37 H 6.625988 9.746446 9.768511 4.952070 7.498994 38 H 4.586307 11.770617 11.274525 6.811304 8.469547 39 H 2.674192 14.048501 13.162271 8.984410 9.874929 40 H 2.674183 13.215462 11.196629 8.582969 8.040471 41 H 4.599892 10.737931 8.881069 6.244600 6.212833 42 H 11.057322 5.194255 2.568147 4.799897 6.247829 43 H 11.345535 4.809568 3.514780 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625596 2.241464 0.000000 39 H 8.337735 4.694556 2.459381 0.000000 40 H 6.546626 6.338029 4.959174 4.301959 0.000000 41 H 4.127741 4.792343 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848749 10.700266 8.921474 43 H 3.241828 6.968933 8.558017 10.611056 9.505106 41 42 43 41 H 0.000000 42 H 6.566584 0.000000 43 H 7.119044 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277566 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3778668587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2234 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3260 3168. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000000175 -0.000001056 2 9 0.000000130 0.000001471 -0.000000040 3 9 0.000000268 0.000001301 0.000000988 4 8 0.000000070 0.000000842 -0.000000816 5 1 0.000000090 0.000001277 -0.000000926 6 7 0.000000334 0.000002554 0.000000168 7 7 0.000000145 0.000001887 -0.000000571 8 7 0.000000268 0.000001612 -0.000000024 9 7 -0.000000154 -0.000000714 -0.000000028 10 7 -0.000000496 -0.000003716 0.000000615 11 6 0.000000288 0.000002533 -0.000000445 12 6 0.000000354 0.000001998 0.000000290 13 6 0.000000144 0.000000967 0.000000023 14 6 0.000000050 0.000000846 -0.000000200 15 6 0.000000067 0.000000824 0.000000139 16 6 0.000000184 0.000001061 -0.000000103 17 6 0.000000282 0.000001264 0.000000246 18 6 0.000000205 0.000001244 0.000000889 19 6 0.000000247 0.000001320 0.000001125 20 6 0.000000216 0.000001028 0.000000819 21 6 0.000000072 0.000000232 0.000000058 22 6 -0.000000033 -0.000000192 -0.000000286 23 6 -0.000000163 -0.000000848 -0.000000963 24 6 -0.000000173 -0.000000998 -0.000000406 25 6 -0.000000232 -0.000001648 -0.000000183 26 6 -0.000000272 -0.000002024 -0.000000634 27 6 -0.000000402 -0.000002723 -0.000000411 28 6 -0.000000346 -0.000002719 0.000000185 29 6 -0.000000227 -0.000002240 0.000000528 30 6 -0.000000215 -0.000001839 0.000000402 31 6 -0.000000430 -0.000003205 0.000000672 32 1 0.000000316 0.000002846 -0.000000718 33 1 0.000000327 0.000001849 0.000000787 34 1 0.000000097 0.000001058 -0.000000582 35 1 0.000000233 0.000001129 0.000001106 36 1 0.000000034 0.000000043 0.000000442 37 1 -0.000000242 -0.000001037 -0.000001373 38 1 -0.000000328 -0.000001932 -0.000001038 39 1 -0.000000450 -0.000002889 -0.000000637 40 1 -0.000000274 -0.000002405 0.000001128 41 1 -0.000000160 -0.000001461 0.000000730 42 1 0.000000148 0.000000821 0.000000432 43 1 0.000000083 0.000000759 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000051 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 31 57 58 59 60 81 DE= 2.73D-11 DEPred=-2.32D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 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 0.00181 0.00254 0.00354 0.00800 Eigenvalues --- 0.01123 0.01468 0.01603 0.01638 0.01761 Eigenvalues --- 0.01817 0.01922 0.01952 0.02030 0.02083 Eigenvalues --- 0.02103 0.02149 0.02166 0.02173 0.02193 Eigenvalues --- 0.02206 0.02218 0.02241 0.02284 0.02329 Eigenvalues --- 0.02449 0.02535 0.02585 0.02633 0.02812 Eigenvalues --- 0.02935 0.03313 0.04268 0.05206 0.05693 Eigenvalues --- 0.05803 0.05904 0.06711 0.06746 0.07419 Eigenvalues --- 0.08171 0.08571 0.09110 0.10189 0.12392 Eigenvalues --- 0.13130 0.14356 0.15235 0.15889 0.15970 Eigenvalues --- 0.16001 0.16011 0.16036 0.16060 0.16193 Eigenvalues --- 0.16418 0.16908 0.18096 0.19713 0.20764 Eigenvalues --- 0.21987 0.22169 0.22780 0.23087 0.23830 Eigenvalues --- 0.23980 0.24114 0.24613 0.24732 0.25113 Eigenvalues --- 0.25461 0.26098 0.27736 0.28745 0.29080 Eigenvalues --- 0.29864 0.30487 0.30665 0.32140 0.32491 Eigenvalues --- 0.33445 0.34250 0.34342 0.34892 0.34979 Eigenvalues --- 0.35064 0.35288 0.35337 0.35404 0.35432 Eigenvalues --- 0.35490 0.35593 0.35696 0.35830 0.35972 Eigenvalues --- 0.36281 0.36558 0.38122 0.39780 0.42100 Eigenvalues --- 0.42507 0.43638 0.45809 0.46123 0.46461 Eigenvalues --- 0.46852 0.47138 0.48000 0.49484 0.49855 Eigenvalues --- 0.50735 0.51920 0.52360 0.52581 0.53690 Eigenvalues --- 0.55172 0.55725 0.56854 0.58867 0.60770 Eigenvalues --- 0.64608 0.67840 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.87182849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66814426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014092 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 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 0.00000 0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 -0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 0.00000 0.00000 2.51841 R32 2.79268 -0.00000 0.00000 -0.00000 -0.00000 2.79268 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58555 0.00000 0.00000 -0.00000 -0.00000 2.58555 R35 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78776 -0.00000 0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 -0.00000 0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 -0.00000 0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 R41 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 0.00000 0.00000 0.00000 0.00000 2.71736 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 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.87030 0.00000 0.00000 -0.00000 -0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A4 1.79498 -0.00000 0.00000 0.00000 0.00000 1.79498 A5 1.91217 -0.00000 0.00000 0.00000 0.00000 1.91217 A6 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A7 2.27355 -0.00000 0.00000 -0.00000 -0.00000 2.27355 A8 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94954 A9 1.99861 0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15959 0.00000 0.00000 0.00000 0.00000 2.15959 A11 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A16 1.88816 -0.00000 0.00000 -0.00000 -0.00000 1.88816 A17 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A18 1.96310 0.00000 0.00000 0.00000 0.00000 1.96310 A19 1.87329 -0.00000 0.00000 -0.00000 -0.00000 1.87329 A20 1.91045 -0.00000 0.00000 0.00000 0.00000 1.91045 A21 1.97948 -0.00000 0.00000 -0.00000 -0.00000 1.97947 A22 2.00587 -0.00000 0.00000 -0.00000 -0.00000 2.00587 A23 2.00199 -0.00000 0.00000 0.00000 0.00000 2.00199 A24 2.11739 0.00000 0.00000 0.00000 0.00000 2.11739 A25 2.10846 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000807 0.000006 NO RMS Displacement 0.000141 0.000004 NO Predicted change in Energy=-5.242715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645081 5.301643 7.296109 2 9 0 -1.111888 7.922520 3.842348 3 9 0 3.888908 9.620118 3.882937 4 8 0 3.114627 5.624673 4.903581 5 1 0 3.256902 5.387652 3.965527 6 7 0 5.257062 7.456339 0.950445 7 7 0 4.349912 6.052624 2.458200 8 7 0 4.951455 7.088077 3.082312 9 7 0 2.054007 7.542725 8.479280 10 7 0 -0.390259 9.412802 15.447052 11 6 0 4.556435 6.319422 1.181176 12 6 0 5.483820 7.914170 2.169977 13 6 0 4.939322 7.173452 4.534687 14 6 0 3.539408 6.927108 5.063150 15 6 0 2.419442 8.005665 4.927145 16 6 0 1.063422 7.509890 4.594777 17 6 0 0.117178 8.360979 4.154756 18 6 0 0.346005 9.792268 4.256805 19 6 0 1.633730 10.180352 4.202871 20 6 0 2.659128 9.344715 4.365099 21 6 0 3.075026 7.577992 6.296464 22 6 0 2.295483 6.918084 7.364543 23 6 0 1.007595 5.523157 8.871709 24 6 0 1.323193 6.765205 9.351000 25 6 0 0.953166 7.318325 10.667591 26 6 0 0.298821 6.534968 11.627874 27 6 0 -0.049943 7.068783 12.858073 28 6 0 0.258077 8.404358 13.144472 29 6 0 0.914912 9.196579 12.196741 30 6 0 1.258001 8.652048 10.968269 31 6 0 -0.101080 8.962913 14.419918 32 1 0 4.188640 5.672010 0.398396 33 1 0 6.011417 8.818110 2.437805 34 1 0 0.834115 6.459094 4.721728 35 1 0 -0.485167 10.428356 4.556056 36 1 0 3.702344 8.371856 6.689609 37 1 0 0.442902 4.734794 9.347384 38 1 0 0.062009 5.497159 11.420555 39 1 0 -0.555826 6.459106 13.598056 40 1 0 1.151217 10.229743 12.425389 41 1 0 1.766182 9.256159 10.226310 42 1 0 5.325816 8.148449 4.820425 43 1 0 5.584401 6.391554 4.944402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137931 0.000000 3 F 5.944218 5.281236 0.000000 4 O 2.826323 4.926433 4.195809 0.000000 5 H 3.701100 5.052430 4.280190 0.977940 0.000000 6 N 7.612921 7.010275 3.892723 4.855133 4.167832 7 N 5.593339 5.936635 3.869032 2.772897 1.977092 8 N 5.646197 6.167502 2.860287 2.971955 2.557934 9 N 2.567015 5.627457 5.367383 4.193979 5.144440 10 N 9.353187 11.722237 12.332194 11.738779 12.701536 11 C 6.848668 6.463872 4.317372 4.051887 3.210855 12 C 6.916534 6.804429 2.896245 4.281059 3.816603 13 C 4.688405 6.136577 2.741227 2.421634 2.518643 14 C 3.349137 4.910780 2.960972 1.379217 1.911678 15 C 3.677412 3.695130 2.419951 2.480517 2.912051 16 C 3.537213 2.338458 3.597659 2.803007 3.116281 17 C 4.643503 1.341808 3.985633 4.127083 4.328319 18 C 5.575902 2.406904 3.566732 5.045041 5.287609 19 C 5.776681 3.572982 2.345644 4.841308 5.065668 20 C 5.095640 4.064046 1.349328 3.786312 4.021858 21 C 2.868065 4.865350 3.264628 2.399406 3.203738 22 C 1.743728 5.002491 4.686318 2.898317 3.849657 23 C 1.714051 5.961847 7.069293 4.493988 5.398922 24 C 2.543266 6.133044 6.680804 4.928447 5.885593 25 C 3.989065 7.156356 7.742633 6.384683 7.345227 26 C 4.700819 8.033045 9.076945 7.346667 8.293258 27 C 6.077116 9.118107 10.128027 8.681814 9.635289 28 C 6.764168 9.414800 10.021828 9.154169 10.116644 29 C 6.302370 8.690628 8.839874 8.413527 9.367269 30 C 4.985961 7.545020 7.619762 7.027980 7.980619 31 C 8.197722 10.676569 11.286270 10.585145 11.547849 32 H 7.361067 6.709784 5.274412 4.631678 3.697759 33 H 7.418460 7.315483 2.690105 4.966839 4.657181 34 H 2.936800 2.588793 4.475199 2.435172 2.754945 35 H 6.191045 2.679809 4.498764 6.012875 6.305593 36 H 3.745181 5.611206 3.077398 3.329012 4.065035 37 H 2.444235 6.548617 8.099477 5.260930 6.108126 38 H 4.422149 8.042986 9.405298 7.197616 8.111521 39 H 6.774825 9.880517 11.141419 9.474302 10.414918 40 H 7.130188 9.171341 8.991111 9.035443 9.972412 41 H 4.923306 7.128593 6.699016 6.583118 7.508994 42 H 5.270780 6.515498 2.260398 3.356444 3.554329 43 H 4.715577 6.956915 3.798030 2.586418 2.717217 6 7 8 9 10 6 N 0.000000 7 N 2.250924 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.613999 6.142408 0.000000 10 N 15.680293 14.229205 13.668396 7.617183 0.000000 11 C 1.355247 1.320842 2.088346 7.811590 15.412787 12 C 1.322227 2.198674 1.340968 7.190889 14.595596 13 C 3.609401 2.432171 1.454934 4.901144 12.349041 14 C 4.488292 2.864856 2.437931 3.775625 11.377450 15 C 4.916095 3.692800 3.264425 3.600767 10.979203 16 C 5.556135 4.182057 4.193123 4.008953 11.113332 17 C 6.124083 5.111051 5.112793 4.808571 11.352523 18 C 6.364516 5.766384 5.468295 5.080060 11.220861 19 C 5.579163 5.240196 4.671736 5.041962 11.450645 20 C 4.687759 4.163277 3.463051 4.532089 11.494046 21 C 5.775465 4.322539 3.753901 2.410064 9.955300 22 C 7.085289 5.389053 5.041883 1.300433 8.874896 23 C 9.194650 7.251518 7.177752 2.308168 7.766497 24 C 9.301737 7.561712 7.250172 1.377869 6.863493 25 C 10.628522 8.974072 8.577633 2.459860 5.388402 26 C 11.808495 10.036279 9.745746 3.742980 4.831447 27 C 13.042473 11.337930 10.980886 4.881092 3.508996 28 C 13.212981 11.682044 11.180674 5.072651 2.595992 29 C 12.180389 10.794575 10.188831 4.225197 3.509237 30 C 10.852604 9.420095 8.847369 2.838889 4.832701 31 C 14.574160 13.090600 12.553264 6.477076 1.158028 32 H 2.151769 2.100874 3.128983 8.564865 16.168546 33 H 2.153070 3.226287 2.128831 7.333970 14.511224 34 H 5.897417 4.201143 4.476136 4.096534 11.191786 35 H 7.403142 6.850257 6.548760 5.492354 10.938654 36 H 6.016089 4.868572 4.027525 2.570485 9.722437 37 H 10.054428 8.028839 8.069456 3.351677 7.732002 38 H 11.851167 9.950802 9.796122 4.099207 5.634668 39 H 13.955150 12.178993 11.887247 5.846993 3.488627 40 H 12.498962 11.270528 10.564325 4.858690 3.489125 41 H 10.073096 8.791008 8.116850 2.463902 5.650745 42 H 3.931983 3.305295 2.070163 4.945589 12.132489 43 H 4.146398 2.796433 2.086420 5.126815 12.455125 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481668 2.537124 0.000000 14 C 4.058737 3.622910 1.516482 0.000000 15 C 4.630598 4.123198 2.682610 1.560803 0.000000 16 C 5.027029 5.057965 3.890938 2.586410 1.481570 17 C 5.719889 5.739323 4.980727 3.820056 2.454231 18 C 6.264812 5.854848 5.294712 4.365451 2.817880 19 C 5.707856 4.908302 4.480902 3.867206 2.423051 20 C 4.784301 3.852779 3.153162 2.665895 1.471870 21 C 5.472179 4.789906 2.596749 1.469817 1.577254 22 C 6.610925 6.175856 3.881131 2.616073 2.671910 23 C 8.507209 8.406351 6.082081 4.783961 4.869881 24 C 8.797647 8.378426 6.036549 4.829439 4.723452 25 C 10.196736 9.648383 7.315937 6.184776 5.964488 26 C 11.283051 10.873740 8.500306 7.331492 7.180512 27 C 12.574982 12.065347 9.704765 8.582793 8.359140 28 C 12.881898 12.165041 9.877124 8.846308 8.506169 29 C 11.953300 11.093038 8.887968 7.932629 7.518571 30 C 10.588107 9.788358 7.558396 6.561301 6.185624 31 C 14.280924 13.503778 11.239466 10.244353 9.868237 32 H 1.080351 3.137398 4.463940 4.874085 5.393104 33 H 3.152702 1.080370 2.872491 4.071751 4.445128 34 H 5.139132 5.499857 4.171093 2.766626 2.224261 35 H 7.327408 6.902414 6.326132 5.358460 3.800512 36 H 5.940100 4.879571 2.758618 2.181562 2.210479 37 H 9.280040 9.329226 7.023311 5.722696 5.843271 38 H 11.212531 10.991413 8.603099 7.386045 7.349453 39 H 13.428836 13.007518 10.623163 9.478111 9.296707 40 H 12.382182 11.371315 9.271128 8.415070 7.923293 41 H 9.910821 8.973643 6.841129 5.935236 5.483761 42 H 4.145048 2.665470 1.087033 2.177577 2.911836 43 H 3.901768 3.166372 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063346 3.637683 2.650368 22 C 3.088659 4.138803 4.660411 4.590912 3.875234 23 C 4.716182 5.576354 6.321420 6.624165 6.135259 24 C 4.821172 5.567936 6.005733 6.185700 5.770425 25 C 6.076835 6.648535 6.898349 7.102603 6.836518 26 C 7.141397 7.695116 8.058840 8.378632 8.137176 27 C 8.349624 8.800308 9.030834 9.350355 9.200519 28 C 8.633999 8.990924 8.995813 9.219479 9.150230 29 C 7.788250 8.124538 7.982549 8.086189 8.024889 30 C 6.477947 6.914489 6.868449 6.946041 6.785632 31 C 10.000037 10.285111 10.206693 10.434547 10.433787 32 H 5.545665 6.157726 6.828593 6.428588 5.618087 33 H 5.553973 6.156212 6.029481 4.912769 3.902514 34 H 1.082992 2.110124 3.400655 3.841401 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477818 4.390788 4.381909 3.705899 2.727289 37 H 5.538364 6.341821 7.176450 7.585393 7.140462 38 H 7.186457 7.810016 8.357508 8.746288 8.445601 39 H 9.207886 9.656396 9.959029 10.339794 10.193634 40 H 8.289981 8.541948 8.219825 8.236811 8.247748 41 H 5.937802 6.354866 6.159489 6.095366 5.929502 42 H 4.315863 5.255301 5.274308 4.259284 2.957972 43 H 4.670350 5.864529 6.283187 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889539 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539839 1.475219 0.000000 26 C 6.100750 4.723286 3.020359 2.507290 1.401413 27 C 7.285564 5.975166 4.404367 3.778521 2.422129 28 C 7.450725 6.306157 5.207649 4.267520 2.792411 29 C 6.488389 5.517939 4.955650 3.765171 2.422314 30 C 5.126494 4.131567 3.774683 2.485958 1.400768 31 C 8.831544 7.726782 6.621459 5.705472 4.230374 32 H 6.297627 7.325568 9.051974 9.463349 10.891970 33 H 5.004951 6.456858 8.791477 8.601519 9.775717 34 H 2.958616 3.054626 4.257748 4.665090 6.008805 35 H 4.881452 5.285983 6.701804 6.299232 7.006565 36 H 1.085500 2.132661 4.487574 3.914676 4.948964 37 H 4.931528 3.482883 1.080120 2.213028 2.945835 38 H 6.297972 4.843415 2.718718 2.735248 2.162813 39 H 8.230933 6.870030 5.065436 4.654234 3.406309 40 H 6.949571 6.155371 5.899256 4.635134 3.406675 41 H 4.469117 3.733157 4.042983 2.677174 2.147307 42 H 2.751393 4.143579 6.477043 6.201650 7.348368 43 H 3.087502 4.117195 6.093029 6.141304 7.420386 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790583 2.428131 1.399014 0.000000 30 C 2.416016 2.790843 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915392 13.234806 13.615340 12.741304 11.366243 33 H 11.059108 12.181224 12.161613 11.016099 9.766850 34 H 6.927276 8.206911 8.663630 7.960915 6.633853 35 H 8.110716 8.966584 8.854934 7.864957 6.878254 36 H 6.272526 7.336730 7.316371 6.227234 4.935611 37 H 2.908955 4.244448 5.283724 5.314993 4.317005 38 H 1.084485 2.132837 3.385578 3.874999 3.404157 39 H 2.148906 1.084066 2.156893 3.408888 3.874886 40 H 3.874787 3.409057 2.155646 1.084227 2.150284 41 H 3.394468 3.874158 3.393467 2.147280 1.083375 42 H 8.614833 9.729760 9.748703 8.658215 7.388959 43 H 8.522131 9.738103 9.983098 9.070210 7.753357 31 32 33 34 35 31 C 0.000000 32 H 15.027801 0.000000 33 H 13.451938 4.168891 0.000000 34 H 10.059752 5.528429 6.130719 0.000000 35 H 9.979520 7.858336 7.020362 4.186048 0.000000 36 H 8.635569 6.863309 4.858889 3.969629 5.129961 37 H 6.625972 9.746451 9.768527 4.952066 7.498985 38 H 4.586309 11.770626 11.274483 6.811443 8.469796 39 H 2.674193 14.048505 13.162249 8.984495 9.875105 40 H 2.674183 13.215423 11.196699 8.582817 8.040124 41 H 4.599893 10.737891 8.881144 6.244417 6.212438 42 H 11.057342 5.194253 2.568147 4.799900 6.247831 43 H 11.345571 4.809581 3.514762 4.755982 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560211 0.000000 38 H 6.625539 2.241499 0.000000 39 H 8.337702 4.694563 2.459385 0.000000 40 H 6.546691 6.338003 4.959175 4.301959 0.000000 41 H 4.127828 4.792319 4.296569 4.958216 2.482337 42 H 2.485844 7.482596 8.848656 10.700205 8.921576 43 H 3.241833 6.968939 8.557880 10.610970 9.505260 41 42 43 41 H 0.000000 42 H 6.566704 0.000000 43 H 7.119221 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277583 0.0637771 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3791936677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000134 0.000107 -0.000070 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2227 2134. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 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 -0.000000194 -0.000000242 -0.000001156 2 9 0.000000369 0.000001547 -0.000000011 3 9 0.000000240 0.000001288 0.000001004 4 8 -0.000000009 0.000000903 -0.000000666 5 1 0.000000199 0.000001312 -0.000000862 6 7 0.000000487 0.000002680 0.000000101 7 7 0.000000223 0.000001813 -0.000000476 8 7 0.000000270 0.000001647 -0.000000031 9 7 -0.000000096 -0.000000656 0.000000018 10 7 -0.000000421 -0.000003660 0.000000783 11 6 0.000000428 0.000002610 -0.000000247 12 6 0.000000085 0.000001892 0.000000025 13 6 0.000000151 0.000000936 -0.000000164 14 6 0.000000091 0.000000474 -0.000000286 15 6 0.000000368 0.000001155 0.000000309 16 6 0.000000066 0.000001065 -0.000000086 17 6 -0.000000078 0.000001206 0.000000154 18 6 0.000000292 0.000001352 0.000000800 19 6 0.000000358 0.000001090 0.000001088 20 6 0.000000008 0.000001211 0.000000965 21 6 -0.000000084 0.000000223 -0.000000162 22 6 -0.000000073 -0.000000246 -0.000000129 23 6 -0.000000125 -0.000000785 -0.000001152 24 6 -0.000000109 -0.000001095 -0.000000409 25 6 -0.000000226 -0.000001621 -0.000000260 26 6 -0.000000337 -0.000002025 -0.000000470 27 6 -0.000000354 -0.000002536 -0.000000319 28 6 -0.000000344 -0.000002605 0.000000371 29 6 -0.000000287 -0.000002422 0.000000701 30 6 -0.000000260 -0.000001633 0.000000446 31 6 -0.000000427 -0.000003469 0.000000129 32 1 0.000000336 0.000002826 -0.000000703 33 1 0.000000293 0.000001844 0.000000790 34 1 0.000000092 0.000000974 -0.000000589 35 1 0.000000206 0.000001096 0.000001121 36 1 0.000000049 0.000000031 0.000000481 37 1 -0.000000192 -0.000000937 -0.000001349 38 1 -0.000000380 -0.000001969 -0.000001079 39 1 -0.000000444 -0.000002871 -0.000000723 40 1 -0.000000208 -0.000002447 0.000001127 41 1 -0.000000137 -0.000001536 0.000000758 42 1 0.000000142 0.000000821 0.000000464 43 1 0.000000033 0.000000759 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003660 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000071 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 31 57 58 59 60 82 DE= 4.05D-11 DEPred=-5.24D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 4.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00184 0.00263 0.00339 0.00797 Eigenvalues --- 0.01179 0.01472 0.01595 0.01636 0.01761 Eigenvalues --- 0.01815 0.01924 0.01950 0.02033 0.02083 Eigenvalues --- 0.02103 0.02149 0.02170 0.02173 0.02193 Eigenvalues --- 0.02206 0.02221 0.02250 0.02286 0.02326 Eigenvalues --- 0.02461 0.02536 0.02588 0.02632 0.02823 Eigenvalues --- 0.02931 0.03341 0.04281 0.05191 0.05719 Eigenvalues --- 0.05804 0.05934 0.06715 0.06746 0.07427 Eigenvalues --- 0.08098 0.08514 0.09153 0.10306 0.12411 Eigenvalues --- 0.13173 0.14370 0.15280 0.15891 0.15974 Eigenvalues --- 0.16002 0.16010 0.16037 0.16048 0.16194 Eigenvalues --- 0.16427 0.16931 0.18106 0.19689 0.20763 Eigenvalues --- 0.21997 0.22190 0.22831 0.23049 0.23868 Eigenvalues --- 0.24025 0.24132 0.24630 0.24740 0.25110 Eigenvalues --- 0.25504 0.26075 0.27743 0.28711 0.29091 Eigenvalues --- 0.29846 0.30572 0.30741 0.32184 0.32489 Eigenvalues --- 0.33396 0.34249 0.34341 0.34843 0.34975 Eigenvalues --- 0.35039 0.35287 0.35341 0.35401 0.35433 Eigenvalues --- 0.35485 0.35592 0.35679 0.35825 0.35972 Eigenvalues --- 0.36281 0.36502 0.38285 0.39878 0.42098 Eigenvalues --- 0.42501 0.43633 0.45793 0.46026 0.46453 Eigenvalues --- 0.46889 0.47188 0.48081 0.49482 0.49971 Eigenvalues --- 0.50952 0.51872 0.52350 0.52725 0.53826 Eigenvalues --- 0.55117 0.56382 0.56808 0.58878 0.61173 Eigenvalues --- 0.64604 0.67548 1.29794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.55130292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38181 0.61819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 0.00000 -0.00000 2.74943 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 -0.00000 0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94949 0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 -0.00000 -0.00000 0.00000 -0.00000 2.98058 R26 2.54472 0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 0.00000 2.74587 R29 2.54360 0.00000 -0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51841 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-5.131160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645127 5.301634 7.296123 2 9 0 -1.111899 7.922451 3.842358 3 9 0 3.888870 9.620132 3.882925 4 8 0 3.114657 5.624678 4.903590 5 1 0 3.256941 5.387651 3.965539 6 7 0 5.257039 7.456354 0.950436 7 7 0 4.349942 6.052623 2.458208 8 7 0 4.951455 7.088100 3.082307 9 7 0 2.054011 7.542731 8.479280 10 7 0 -0.390255 9.412810 15.447050 11 6 0 4.556450 6.319417 1.181180 12 6 0 5.483788 7.914202 2.169962 13 6 0 4.939325 7.173486 4.534682 14 6 0 3.539417 6.927121 5.063151 15 6 0 2.419432 8.005660 4.927145 16 6 0 1.063420 7.509861 4.594783 17 6 0 0.117161 8.360932 4.154760 18 6 0 0.345965 9.792226 4.256799 19 6 0 1.633683 10.180330 4.202861 20 6 0 2.659095 9.344711 4.365092 21 6 0 3.075028 7.578003 6.296463 22 6 0 2.295499 6.918087 7.364547 23 6 0 1.007635 5.523146 8.871721 24 6 0 1.323207 6.765204 9.351004 25 6 0 0.953171 7.318327 10.667591 26 6 0 0.298690 6.535015 11.627819 27 6 0 -0.050073 7.068831 12.858017 28 6 0 0.258080 8.404364 13.144471 29 6 0 0.915046 9.196541 12.196795 30 6 0 1.258134 8.652009 10.968324 31 6 0 -0.101077 8.962920 14.419917 32 1 0 4.188671 5.671987 0.398407 33 1 0 6.011358 8.818162 2.437780 34 1 0 0.834130 6.459062 4.721741 35 1 0 -0.485218 10.428301 4.556049 36 1 0 3.702335 8.371878 6.689604 37 1 0 0.442969 4.734770 9.347404 38 1 0 0.061761 5.497242 11.420454 39 1 0 -0.556064 6.459189 13.597956 40 1 0 1.151453 10.229672 12.425485 41 1 0 1.766417 9.256087 10.226406 42 1 0 5.325803 8.148490 4.820412 43 1 0 5.584419 6.391601 4.944400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137934 0.000000 3 F 5.944218 5.281236 0.000000 4 O 2.826320 4.926434 4.195810 0.000000 5 H 3.701098 5.052439 4.280193 0.977940 0.000000 6 N 7.612915 7.010266 3.892726 4.855129 4.167827 7 N 5.593339 5.936652 3.869048 2.772898 1.977091 8 N 5.646195 6.167502 2.860291 2.971954 2.557930 9 N 2.567015 5.627452 5.367381 4.193978 5.144440 10 N 9.353190 11.722236 12.332189 11.738778 12.701537 11 C 6.848665 6.463881 4.317385 4.051885 3.210852 12 C 6.916528 6.804415 2.896240 4.281055 3.816597 13 C 4.688403 6.136577 2.741227 2.421635 2.518640 14 C 3.349135 4.910780 2.960973 1.379217 1.911678 15 C 3.677413 3.695130 2.419951 2.480518 2.912057 16 C 3.537215 2.338458 3.597659 2.803008 3.116289 17 C 4.643506 1.341807 3.985633 4.127083 4.328328 18 C 5.575906 2.406904 3.566732 5.045042 5.287617 19 C 5.776684 3.572982 2.345644 4.841309 5.065675 20 C 5.095641 4.064046 1.349328 3.786313 4.021864 21 C 2.868065 4.865350 3.264627 2.399405 3.203738 22 C 1.743728 5.002491 4.686317 2.898316 3.849657 23 C 1.714051 5.961844 7.069292 4.493985 5.398921 24 C 2.543267 6.133037 6.680802 4.928446 5.885593 25 C 3.989067 7.156346 7.742631 6.384683 7.345227 26 C 4.700820 8.032941 9.076933 7.346675 8.293263 27 C 6.077117 9.118018 10.128015 8.681820 9.635293 28 C 6.764171 9.414796 10.021824 9.154169 10.116645 29 C 6.302373 8.690709 8.839880 8.413520 9.367266 30 C 4.985964 7.545111 7.619771 7.027972 7.980617 31 C 8.197725 10.676567 11.286266 10.585144 11.547850 32 H 7.361064 6.709801 5.274429 4.631676 3.697756 33 H 7.418452 7.315458 2.690085 4.966834 4.657174 34 H 2.936801 2.588794 4.475199 2.435173 2.754954 35 H 6.191050 2.679808 4.498764 6.012876 6.305601 36 H 3.745180 5.611206 3.077398 3.329012 4.065036 37 H 2.444233 6.548622 8.099477 5.260925 6.108122 38 H 4.422151 8.042801 9.405282 7.197633 8.111531 39 H 6.774826 9.880373 11.141401 9.474312 10.414924 40 H 7.130191 9.171483 8.991124 9.035432 9.972408 41 H 4.923309 7.128770 6.699036 6.583103 7.508989 42 H 5.270779 6.515496 2.260396 3.356444 3.554326 43 H 4.715575 6.956915 3.798030 2.586419 2.717212 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614003 6.142409 0.000000 10 N 15.680290 14.229208 13.668395 7.617182 0.000000 11 C 1.355247 1.320842 2.088346 7.811592 15.412788 12 C 1.322227 2.198675 1.340968 7.190887 14.595591 13 C 3.609402 2.432170 1.454933 4.901146 12.349040 14 C 4.488290 2.864861 2.437931 3.775625 11.377449 15 C 4.916092 3.692814 3.264427 3.600764 10.979200 16 C 5.556129 4.182072 4.193124 4.008949 11.113329 17 C 6.124076 5.111068 5.112794 4.808567 11.352522 18 C 6.364510 5.766403 5.468297 5.080058 11.220860 19 C 5.579160 5.240214 4.671738 5.041960 11.450642 20 C 4.687759 4.163294 3.463055 4.532086 11.494041 21 C 5.775463 4.322545 3.753902 2.410065 9.955298 22 C 7.085286 5.389057 5.041884 1.300433 8.874896 23 C 9.194644 7.251518 7.177751 2.308167 7.766501 24 C 9.301735 7.561715 7.250173 1.377869 6.863494 25 C 10.628521 8.974076 8.577635 2.459860 5.388403 26 C 11.808497 10.036290 9.745763 3.742985 4.831447 27 C 13.042473 11.337939 10.980900 4.881095 3.508996 28 C 13.212979 11.682048 11.180674 5.072651 2.595992 29 C 12.180384 10.794573 10.188818 4.225192 3.509237 30 C 10.852599 9.420093 8.847355 2.838883 4.832701 31 C 14.574158 13.090603 12.553264 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564868 16.168549 33 H 2.153070 3.226287 2.128831 7.333965 14.511215 34 H 5.897411 4.201156 4.476136 4.096529 11.191783 35 H 7.403137 6.850275 6.548761 5.492353 10.938654 36 H 6.016090 4.868578 4.027527 2.570486 9.722433 37 H 10.054421 8.028836 8.069452 3.351677 7.732012 38 H 11.851174 9.950820 9.796154 4.099218 5.634667 39 H 13.955152 12.179006 11.887269 5.846999 3.488627 40 H 12.498955 11.270523 10.564301 4.858682 3.489124 41 H 10.073089 8.791001 8.116822 2.463889 5.650745 42 H 3.931984 3.305295 2.070163 4.945592 12.132488 43 H 4.146400 2.796425 2.086419 5.126817 12.455123 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058739 3.622906 1.516482 0.000000 15 C 4.630606 4.123190 2.682611 1.560804 0.000000 16 C 5.027037 5.057955 3.890938 2.586410 1.481570 17 C 5.719899 5.739310 4.980727 3.820056 2.454231 18 C 6.264824 5.854835 5.294712 4.365452 2.817880 19 C 5.707870 4.908291 4.480903 3.867207 2.423052 20 C 4.784314 3.852771 3.153162 2.665895 1.471870 21 C 5.472182 4.789902 2.596750 1.469817 1.577253 22 C 6.610926 6.175852 3.881132 2.616073 2.671910 23 C 8.507206 8.406347 6.082081 4.783959 4.869880 24 C 8.797648 8.378424 6.036552 4.829439 4.723449 25 C 10.196737 9.648381 7.315940 6.184776 5.964485 26 C 11.283052 10.873751 8.500337 7.331502 7.180486 27 C 12.574983 12.065355 9.704790 8.582800 8.359117 28 C 12.881899 12.165038 9.877124 8.846307 8.506166 29 C 11.953302 11.093024 8.887944 7.932620 7.518590 30 C 10.588109 9.788344 7.558369 6.561292 6.185647 31 C 14.280925 13.503774 11.239466 10.244352 9.868234 32 H 1.080351 3.137398 4.463939 4.874087 5.393116 33 H 3.152702 1.080370 2.872492 4.071744 4.445113 34 H 5.139138 5.499848 4.171093 2.766626 2.224261 35 H 7.327420 6.902401 6.326132 5.358461 3.800513 36 H 5.940105 4.879570 2.758619 2.181562 2.210479 37 H 9.280035 9.329219 7.023307 5.722693 5.843271 38 H 11.212535 10.991436 8.603155 7.386064 7.349411 39 H 13.428837 13.007533 10.623203 9.478123 9.296672 40 H 12.382184 11.371291 9.271085 8.415056 7.923327 41 H 9.910824 8.973617 6.841074 5.935218 5.483810 42 H 4.145049 2.665471 1.087033 2.177577 2.911835 43 H 3.901764 3.166378 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635702 3.734816 4.063348 3.637684 2.650368 22 C 3.088658 4.138803 4.660413 4.590913 3.875234 23 C 4.716179 5.576352 6.321420 6.624164 6.135258 24 C 4.821166 5.567930 6.005729 6.185697 5.770422 25 C 6.076828 6.648527 6.898343 7.102598 6.836513 26 C 7.141339 7.695033 8.058758 8.378575 8.137144 27 C 8.349576 8.800238 9.030762 9.350304 9.200489 28 C 8.633995 8.990921 8.995810 9.219476 9.150226 29 C 7.788292 8.124604 7.982620 8.086238 8.024913 30 C 6.477996 6.914564 6.868530 6.946099 6.785661 31 C 10.000034 10.285109 10.206692 10.434544 10.433783 32 H 5.545678 6.157744 6.828613 6.428607 5.618104 33 H 5.553954 6.156187 6.029454 4.912744 3.902493 34 H 1.082992 2.110124 3.400655 3.841401 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477818 4.390789 4.381911 3.705901 2.727290 37 H 5.538366 6.341826 7.176456 7.585397 7.140463 38 H 7.186358 7.809872 8.357368 8.746193 8.445549 39 H 9.207810 9.656284 9.958915 10.339714 10.193590 40 H 8.290055 8.542063 8.219951 8.236900 8.247792 41 H 5.937903 6.355017 6.159654 6.095485 5.929565 42 H 4.315862 5.255300 5.274307 4.259283 2.957971 43 H 4.670350 5.864530 6.283188 5.523827 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100757 4.723291 3.020357 2.507291 1.401413 27 C 7.285569 5.975169 4.404367 3.778522 2.422130 28 C 7.450724 6.306157 5.207653 4.267521 2.792412 29 C 6.488382 5.517936 4.955656 3.765172 2.422314 30 C 5.126488 4.131563 3.774689 2.485958 1.400768 31 C 8.831543 7.726782 6.621463 5.705473 4.230375 32 H 6.297631 7.325570 9.051971 9.463350 10.891971 33 H 5.004943 6.456851 8.791471 8.601514 9.775712 34 H 2.958615 3.054624 4.257743 4.665083 6.008797 35 H 4.881454 5.285986 6.701805 6.299228 7.006558 36 H 1.085500 2.132661 4.487574 3.914678 4.948966 37 H 4.931527 3.482882 1.080120 2.213029 2.945839 38 H 6.297986 4.843425 2.718711 2.735251 2.162813 39 H 8.230940 6.870035 5.065435 4.654235 3.406309 40 H 6.949561 6.155365 5.899264 4.635134 3.406675 41 H 4.469103 3.733150 4.042990 2.677173 2.147307 42 H 2.751394 4.143580 6.477044 6.201654 7.348373 43 H 3.087501 4.117195 6.093029 6.141307 7.420390 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915387 13.234803 13.615344 12.741313 11.366253 33 H 11.059120 12.181233 12.161606 11.016076 9.766827 34 H 6.927220 8.206864 8.663626 7.960953 6.633897 35 H 8.110618 8.966497 8.854931 7.865047 6.878354 36 H 6.272546 7.336745 7.316370 6.227215 4.935589 37 H 2.908950 4.244448 5.283732 5.315006 4.317017 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408888 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874158 3.393466 2.147279 1.083375 42 H 8.614868 9.729789 9.748705 8.658187 7.388929 43 H 8.522181 9.738145 9.983099 9.070169 7.753311 31 32 33 34 35 31 C 0.000000 32 H 15.027805 0.000000 33 H 13.451930 4.168890 0.000000 34 H 10.059748 5.528440 6.130703 0.000000 35 H 9.979519 7.858356 7.020336 4.186048 0.000000 36 H 8.635567 6.863315 4.858884 3.969628 5.129964 37 H 6.625981 9.746446 9.768518 4.952065 7.498994 38 H 4.586308 11.770618 11.274513 6.811344 8.469627 39 H 2.674192 14.048497 13.162268 8.984422 9.874966 40 H 2.674183 13.215437 11.196664 8.582882 8.040284 41 H 4.599892 10.737907 8.881104 6.244505 6.212640 42 H 11.057342 5.194253 2.568147 4.799899 6.247831 43 H 11.345570 4.809575 3.514771 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625576 2.241477 0.000000 39 H 8.337726 4.694558 2.459383 0.000000 40 H 6.546658 6.338019 4.959174 4.301959 0.000000 41 H 4.127781 4.792334 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848718 10.700251 8.921527 43 H 3.241832 6.968934 8.557973 10.611038 9.505188 41 42 43 41 H 0.000000 42 H 6.566641 0.000000 43 H 7.119130 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277581 0.0637771 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3790298289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000101 -0.000074 0.000049 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2296 1638. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 42. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000153 -0.000000180 -0.000001043 2 9 0.000000278 0.000001478 -0.000000048 3 9 0.000000278 0.000001300 0.000001014 4 8 0.000000024 0.000000874 -0.000000826 5 1 0.000000130 0.000001273 -0.000000887 6 7 0.000000388 0.000002555 0.000000021 7 7 0.000000279 0.000001964 -0.000000513 8 7 0.000000150 0.000001595 -0.000000061 9 7 -0.000000045 -0.000000678 -0.000000028 10 7 -0.000000430 -0.000003724 0.000000668 11 6 0.000000328 0.000002441 -0.000000355 12 6 0.000000247 0.000001969 0.000000395 13 6 0.000000122 0.000000961 -0.000000079 14 6 0.000000169 0.000000715 -0.000000247 15 6 0.000000252 0.000000871 0.000000287 16 6 0.000000063 0.000001079 -0.000000107 17 6 0.000000094 0.000001369 0.000000190 18 6 0.000000271 0.000001231 0.000000873 19 6 0.000000177 0.000001154 0.000001111 20 6 0.000000164 0.000001205 0.000000829 21 6 -0.000000017 0.000000254 -0.000000002 22 6 -0.000000066 -0.000000184 -0.000000244 23 6 -0.000000207 -0.000000840 -0.000001038 24 6 -0.000000152 -0.000001110 -0.000000464 25 6 -0.000000250 -0.000001627 -0.000000178 26 6 -0.000000358 -0.000002055 -0.000000550 27 6 -0.000000375 -0.000002511 -0.000000333 28 6 -0.000000346 -0.000002731 0.000000257 29 6 -0.000000277 -0.000002338 0.000000704 30 6 -0.000000203 -0.000001728 0.000000416 31 6 -0.000000425 -0.000003302 0.000000411 32 1 0.000000339 0.000002833 -0.000000740 33 1 0.000000311 0.000001898 0.000000782 34 1 0.000000099 0.000000972 -0.000000584 35 1 0.000000260 0.000001116 0.000001095 36 1 0.000000044 0.000000052 0.000000445 37 1 -0.000000225 -0.000001009 -0.000001379 38 1 -0.000000341 -0.000001949 -0.000001067 39 1 -0.000000430 -0.000002891 -0.000000686 40 1 -0.000000239 -0.000002434 0.000001110 41 1 -0.000000144 -0.000001475 0.000000717 42 1 0.000000140 0.000000831 0.000000456 43 1 0.000000074 0.000000775 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000033 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 31 57 58 59 60 83 DE= -4.46D-11 DEPred=-5.13D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 2.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00187 0.00270 0.00336 0.00806 Eigenvalues --- 0.01187 0.01462 0.01595 0.01641 0.01762 Eigenvalues --- 0.01816 0.01924 0.01954 0.02034 0.02082 Eigenvalues --- 0.02103 0.02149 0.02171 0.02177 0.02193 Eigenvalues --- 0.02206 0.02220 0.02249 0.02289 0.02325 Eigenvalues --- 0.02456 0.02537 0.02590 0.02632 0.02827 Eigenvalues --- 0.02924 0.03351 0.04273 0.05196 0.05725 Eigenvalues --- 0.05809 0.05933 0.06718 0.06750 0.07432 Eigenvalues --- 0.08171 0.08507 0.09148 0.10321 0.12416 Eigenvalues --- 0.13174 0.14384 0.15271 0.15894 0.15976 Eigenvalues --- 0.16001 0.16009 0.16035 0.16049 0.16196 Eigenvalues --- 0.16432 0.16931 0.18113 0.19749 0.20766 Eigenvalues --- 0.21991 0.22206 0.22828 0.23103 0.23861 Eigenvalues --- 0.24020 0.24126 0.24640 0.24739 0.25116 Eigenvalues --- 0.25470 0.26070 0.27746 0.28735 0.29071 Eigenvalues --- 0.29826 0.30547 0.30929 0.32181 0.32490 Eigenvalues --- 0.33411 0.34207 0.34335 0.34825 0.34989 Eigenvalues --- 0.35040 0.35287 0.35343 0.35399 0.35434 Eigenvalues --- 0.35485 0.35593 0.35684 0.35820 0.35975 Eigenvalues --- 0.36269 0.36512 0.38375 0.39888 0.42111 Eigenvalues --- 0.42500 0.43727 0.45799 0.46054 0.46442 Eigenvalues --- 0.46897 0.47249 0.48055 0.49505 0.49950 Eigenvalues --- 0.50898 0.51876 0.52365 0.52695 0.53714 Eigenvalues --- 0.55155 0.56133 0.56788 0.58899 0.61179 Eigenvalues --- 0.64605 0.67557 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.66400570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.20554 -0.20554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 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-3.14106 D108 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.426862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645083 5.301658 7.296107 2 9 0 -1.111905 7.922416 3.842301 3 9 0 3.888846 9.620143 3.882914 4 8 0 3.114659 5.624688 4.903598 5 1 0 3.256964 5.387651 3.965553 6 7 0 5.257066 7.456342 0.950451 7 7 0 4.349986 6.052608 2.458231 8 7 0 4.951466 7.088108 3.082324 9 7 0 2.053995 7.542742 8.479279 10 7 0 -0.390182 9.412781 15.447091 11 6 0 4.556502 6.319390 1.181202 12 6 0 5.483789 7.914212 2.169974 13 6 0 4.939318 7.173510 4.534697 14 6 0 3.539407 6.927136 5.063154 15 6 0 2.419414 8.005664 4.927130 16 6 0 1.063409 7.509851 4.594755 17 6 0 0.117147 8.360910 4.154716 18 6 0 0.345936 9.792207 4.256752 19 6 0 1.633651 10.180322 4.202825 20 6 0 2.659070 9.344714 4.365071 21 6 0 3.075000 7.578022 6.296456 22 6 0 2.295471 6.918105 7.364540 23 6 0 1.007601 5.523165 8.871709 24 6 0 1.323188 6.765216 9.351001 25 6 0 0.953168 7.318331 10.667596 26 6 0 0.298652 6.535029 11.627808 27 6 0 -0.050093 7.068837 12.858015 28 6 0 0.258114 8.404352 13.144494 29 6 0 0.915114 9.196519 12.196834 30 6 0 1.258184 8.651996 10.968353 31 6 0 -0.101022 8.962899 14.419950 32 1 0 4.188749 5.671940 0.398433 33 1 0 6.011332 8.818188 2.437787 34 1 0 0.834128 6.459049 4.721713 35 1 0 -0.485255 10.428276 4.555990 36 1 0 3.702296 8.371905 6.689598 37 1 0 0.442932 4.734789 9.347390 38 1 0 0.061678 5.497270 11.420423 39 1 0 -0.556111 6.459201 13.597941 40 1 0 1.151563 10.229636 12.425543 41 1 0 1.766492 9.256066 10.226448 42 1 0 5.325782 8.148522 4.820422 43 1 0 5.584416 6.391637 4.944431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137911 0.000000 3 F 5.944214 5.281234 0.000000 4 O 2.826323 4.926433 4.195811 0.000000 5 H 3.701100 5.052448 4.280198 0.977940 0.000000 6 N 7.612912 7.010265 3.892737 4.855125 4.167821 7 N 5.593342 5.936673 3.869067 2.772900 1.977091 8 N 5.646197 6.167503 2.860298 2.971952 2.557926 9 N 2.567015 5.627489 5.367388 4.193976 5.144441 10 N 9.353191 11.722339 12.332205 11.738774 12.701538 11 C 6.848665 6.463898 4.317405 4.051883 3.210849 12 C 6.916526 6.804404 2.896240 4.281051 3.816591 13 C 4.688411 6.136576 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677403 3.695131 2.419951 2.480518 2.912063 16 C 3.537197 2.338458 3.597658 2.803008 3.116298 17 C 4.643485 1.341807 3.985632 4.127084 4.328338 18 C 5.575885 2.406904 3.566732 5.045043 5.287627 19 C 5.776667 3.572981 2.345644 4.841309 5.065683 20 C 5.095630 4.064046 1.349328 3.786314 4.021871 21 C 2.868065 4.865352 3.264627 2.399405 3.203740 22 C 1.743728 5.002500 4.686318 2.898315 3.849659 23 C 1.714051 5.961850 7.069292 4.493986 5.398923 24 C 2.543267 6.133071 6.680807 4.928444 5.885594 25 C 3.989067 7.156402 7.742640 6.384680 7.345229 26 C 4.700820 8.032971 9.076939 7.346673 8.293264 27 C 6.077118 9.118066 10.128023 8.681818 9.635294 28 C 6.764172 9.414882 10.021838 9.154166 10.116647 29 C 6.302374 8.690820 8.839899 8.413517 9.367269 30 C 4.985965 7.545212 7.619787 7.027969 7.980619 31 C 8.197725 10.676663 11.286281 10.585141 11.547851 32 H 7.361063 6.709828 5.274452 4.631675 3.697754 33 H 7.418449 7.315434 2.690069 4.966829 4.657167 34 H 2.936786 2.588793 4.475198 2.435172 2.754960 35 H 6.191026 2.679809 4.498764 6.012876 6.305611 36 H 3.745183 5.611209 3.077398 3.329011 4.065036 37 H 2.444232 6.548624 8.099476 5.260925 6.108124 38 H 4.422150 8.042795 9.405283 7.197634 8.111532 39 H 6.774826 9.880405 11.141407 9.474310 10.414925 40 H 7.130193 9.171619 8.991147 9.035427 9.972410 41 H 4.923310 7.128893 6.699058 6.583099 7.508991 42 H 5.270787 6.515493 2.260393 3.356445 3.554324 43 H 4.715589 6.956916 3.798030 2.586422 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182322 6.614008 6.142407 0.000000 10 N 15.680295 14.229212 13.668386 7.617182 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412799 12 C 1.322227 2.198674 1.340968 7.190884 14.595585 13 C 3.609402 2.432169 1.454933 4.901137 12.349018 14 C 4.488289 2.864867 2.437931 3.775624 11.377446 15 C 4.916096 3.692831 3.264430 3.600777 10.979226 16 C 5.556129 4.182091 4.193125 4.008974 11.113383 17 C 6.124078 5.111091 5.112797 4.808599 11.352601 18 C 6.364518 5.766429 5.468303 5.080088 11.220942 19 C 5.579170 5.240239 4.671745 5.041981 11.450701 20 C 4.687768 4.163317 3.463061 4.532100 11.494074 21 C 5.775465 4.322552 3.753903 2.410065 9.955297 22 C 7.085287 5.389062 5.041883 1.300433 8.874896 23 C 9.194643 7.251521 7.177751 2.308167 7.766503 24 C 9.301736 7.561719 7.250170 1.377869 6.863495 25 C 10.628523 8.974080 8.577631 2.459860 5.388403 26 C 11.808499 10.036293 9.745762 3.742987 4.831447 27 C 13.042476 11.337942 10.980897 4.881096 3.508996 28 C 13.212984 11.682052 11.180667 5.072651 2.595992 29 C 12.180390 10.794578 10.188809 4.225191 3.509237 30 C 10.852604 9.420098 8.847347 2.838882 4.832701 31 C 14.574163 13.090607 12.553256 6.477076 1.158028 32 H 2.151769 2.100873 3.128983 8.564879 16.168569 33 H 2.153070 3.226286 2.128831 7.333956 14.511200 34 H 5.897405 4.201167 4.476134 4.096556 11.191837 35 H 7.403146 6.850302 6.548767 5.492385 10.938755 36 H 6.016093 4.868584 4.027528 2.570480 9.722422 37 H 10.054418 8.028838 8.069451 3.351677 7.732014 38 H 11.851174 9.950823 9.796157 4.099220 5.634666 39 H 13.955154 12.179009 11.887268 5.847000 3.488628 40 H 12.498962 11.270528 10.564289 4.858681 3.489124 41 H 10.073095 8.791006 8.116811 2.463886 5.650745 42 H 3.931986 3.305296 2.070163 4.945583 12.132465 43 H 4.146400 2.796417 2.086418 5.126799 12.455080 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630620 4.123186 2.682611 1.560804 0.000000 16 C 5.027051 5.057947 3.890938 2.586411 1.481571 17 C 5.719919 5.739302 4.980727 3.820057 2.454232 18 C 6.264849 5.854830 5.294713 4.365452 2.817881 19 C 5.707895 4.908288 4.480903 3.867207 2.423051 20 C 4.784335 3.852769 3.153163 2.665896 1.471870 21 C 5.472187 4.789900 2.596749 1.469817 1.577253 22 C 6.610930 6.175849 3.881130 2.616073 2.671912 23 C 8.507208 8.406344 6.082081 4.783960 4.869879 24 C 8.797653 8.378421 6.036545 4.829439 4.723458 25 C 10.196744 9.648377 7.315929 6.184775 5.964500 26 C 11.283056 10.873749 8.500333 7.331502 7.180493 27 C 12.574989 12.065352 9.704782 8.582800 8.359130 28 C 12.881909 12.165032 9.877107 8.846305 8.506189 29 C 11.953314 11.093016 8.887920 7.932617 7.518620 30 C 10.588120 9.788337 7.558346 6.561288 6.185676 31 C 14.280935 13.503768 11.239446 10.244349 9.868259 32 H 1.080351 3.137398 4.463938 4.874092 5.393135 33 H 3.152702 1.080370 2.872493 4.071737 4.445099 34 H 5.139143 5.499837 4.171092 2.766626 2.224262 35 H 7.327446 6.902397 6.326133 5.358461 3.800513 36 H 5.940110 4.879569 2.758617 2.181562 2.210478 37 H 9.280035 9.329216 7.023308 5.722694 5.843270 38 H 11.212536 10.991437 8.603160 7.386067 7.349409 39 H 13.428841 13.007531 10.623199 9.478123 9.296680 40 H 12.382199 11.371282 9.271054 8.415051 7.923364 41 H 9.910838 8.973608 6.841045 5.935213 5.483848 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637683 2.650368 22 C 3.088665 4.138810 4.660418 4.590915 3.875236 23 C 4.716182 5.576354 6.321420 6.624163 6.135257 24 C 4.821187 5.567957 6.005753 6.185713 5.770432 25 C 6.076861 6.648572 6.898385 7.102628 6.836531 26 C 7.141356 7.695055 8.058778 8.378589 8.137153 27 C 8.349602 8.800274 9.030798 9.350329 9.200504 28 C 8.634042 8.990988 8.995878 9.219524 9.150254 29 C 7.788353 8.124694 7.982713 8.086305 8.024952 30 C 6.478055 6.914647 6.868615 6.946159 6.785697 31 C 10.000085 10.285184 10.206768 10.434598 10.433814 32 H 5.545699 6.157773 6.828648 6.428641 5.618132 33 H 5.553936 6.156166 6.029433 4.912724 3.902476 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381912 3.705901 2.727289 37 H 5.538366 6.341825 7.176453 7.585393 7.140461 38 H 7.186354 7.809865 8.357360 8.746187 8.445547 39 H 9.207826 9.656307 9.958937 10.339729 10.193599 40 H 8.290130 8.542174 8.220069 8.236985 8.247840 41 H 5.937976 6.355122 6.159765 6.095566 5.929612 42 H 4.315860 5.255297 5.274305 4.259280 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100758 4.723292 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450724 6.306158 5.207654 4.267522 2.792412 29 C 6.488381 5.517936 4.955657 3.765172 2.422314 30 C 5.126486 4.131563 3.774691 2.485959 1.400768 31 C 8.831542 7.726782 6.621464 5.705473 4.230375 32 H 6.297639 7.325576 9.051975 9.463359 10.891983 33 H 5.004937 6.456844 8.791465 8.601507 9.775703 34 H 2.958618 3.054634 4.257751 4.665107 6.008832 35 H 4.881453 5.285990 6.701803 6.299254 7.006608 36 H 1.085500 2.132660 4.487573 3.914674 4.948959 37 H 4.931526 3.482881 1.080120 2.213029 2.945840 38 H 6.297989 4.843427 2.718709 2.735252 2.162814 39 H 8.230942 6.870036 5.065434 4.654236 3.406309 40 H 6.949559 6.155365 5.899265 4.635134 3.406676 41 H 4.469101 3.733149 4.042992 2.677174 2.147307 42 H 2.751393 4.143579 6.477045 6.201648 7.348361 43 H 3.087499 4.117190 6.093028 6.141293 7.420367 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915394 13.234813 13.615360 12.741334 11.366273 33 H 11.059115 12.181226 12.161594 11.016060 9.766812 34 H 6.927240 8.206893 8.663674 7.961013 6.633955 35 H 8.110640 8.966538 8.855014 7.865160 6.878456 36 H 6.272546 7.336742 7.316361 6.227200 4.935574 37 H 2.908949 4.244448 5.283734 5.315009 4.317020 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614865 9.729781 9.748686 8.658160 7.388904 43 H 8.522170 9.738126 9.983063 9.070121 7.753267 31 32 33 34 35 31 C 0.000000 32 H 15.027823 0.000000 33 H 13.451916 4.168890 0.000000 34 H 10.059800 5.528450 6.130685 0.000000 35 H 9.979612 7.858392 7.020315 4.186048 0.000000 36 H 8.635557 6.863322 4.858880 3.969631 5.129964 37 H 6.625983 9.746447 9.768513 4.952070 7.498989 38 H 4.586307 11.770619 11.274512 6.811345 8.469616 39 H 2.674192 14.048504 13.162263 8.984442 9.874991 40 H 2.674183 13.215463 11.196643 8.582954 8.040429 41 H 4.599892 10.737931 8.881084 6.244575 6.212772 42 H 11.057321 5.194255 2.568148 4.799897 6.247828 43 H 11.345530 4.809568 3.514779 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625582 2.241472 0.000000 39 H 8.337726 4.694557 2.459382 0.000000 40 H 6.546638 6.338022 4.959174 4.301959 0.000000 41 H 4.127759 4.792337 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848725 10.700248 8.921491 43 H 3.241827 6.968935 8.557978 10.611026 9.505128 41 42 43 41 H 0.000000 42 H 6.566606 0.000000 43 H 7.119073 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277564 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3776007412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000013 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2347 42. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000060 -0.000000091 -0.000001035 2 9 0.000000208 0.000001480 -0.000000036 3 9 0.000000217 0.000001288 0.000001021 4 8 0.000000079 0.000000848 -0.000000778 5 1 0.000000093 0.000001274 -0.000000963 6 7 0.000000324 0.000002540 0.000000241 7 7 0.000000204 0.000001897 -0.000000554 8 7 0.000000210 0.000001590 -0.000000093 9 7 -0.000000092 -0.000000701 -0.000000072 10 7 -0.000000470 -0.000003732 0.000000649 11 6 0.000000309 0.000002491 -0.000000474 12 6 0.000000336 0.000002076 0.000000333 13 6 0.000000160 0.000000954 0.000000004 14 6 -0.000000003 0.000000837 -0.000000143 15 6 0.000000055 0.000000955 0.000000101 16 6 0.000000200 0.000001048 -0.000000111 17 6 0.000000172 0.000001283 0.000000200 18 6 0.000000185 0.000001167 0.000000857 19 6 0.000000364 0.000001294 0.000001156 20 6 0.000000212 0.000001016 0.000000781 21 6 0.000000108 0.000000214 0.000000144 22 6 -0.000000027 -0.000000223 -0.000000335 23 6 -0.000000172 -0.000000885 -0.000000980 24 6 -0.000000213 -0.000001045 -0.000000396 25 6 -0.000000232 -0.000001635 -0.000000211 26 6 -0.000000334 -0.000002045 -0.000000538 27 6 -0.000000358 -0.000002597 -0.000000407 28 6 -0.000000349 -0.000002704 0.000000258 29 6 -0.000000289 -0.000002344 0.000000622 30 6 -0.000000207 -0.000001769 0.000000447 31 6 -0.000000385 -0.000003257 0.000000468 32 1 0.000000332 0.000002825 -0.000000729 33 1 0.000000312 0.000001854 0.000000770 34 1 0.000000092 0.000001032 -0.000000573 35 1 0.000000209 0.000001159 0.000001106 36 1 0.000000023 0.000000048 0.000000433 37 1 -0.000000261 -0.000001036 -0.000001357 38 1 -0.000000342 -0.000001944 -0.000001062 39 1 -0.000000441 -0.000002894 -0.000000664 40 1 -0.000000254 -0.000002419 0.000001112 41 1 -0.000000149 -0.000001454 0.000000703 42 1 0.000000155 0.000000835 0.000000431 43 1 0.000000077 0.000000768 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000021 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 31 57 58 59 60 84 DE= -6.37D-12 DEPred=-1.43D-11 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00016 0.00185 0.00271 0.00341 0.00802 Eigenvalues --- 0.01175 0.01447 0.01594 0.01642 0.01763 Eigenvalues --- 0.01817 0.01923 0.01952 0.02030 0.02083 Eigenvalues --- 0.02102 0.02149 0.02171 0.02177 0.02193 Eigenvalues --- 0.02206 0.02219 0.02246 0.02289 0.02323 Eigenvalues --- 0.02450 0.02538 0.02587 0.02634 0.02816 Eigenvalues --- 0.02927 0.03337 0.04278 0.05205 0.05723 Eigenvalues --- 0.05808 0.05922 0.06718 0.06756 0.07433 Eigenvalues --- 0.08175 0.08518 0.09135 0.10318 0.12421 Eigenvalues --- 0.13175 0.14379 0.15247 0.15895 0.15982 Eigenvalues --- 0.16000 0.16009 0.16035 0.16052 0.16193 Eigenvalues --- 0.16429 0.16929 0.18120 0.19778 0.20756 Eigenvalues --- 0.21982 0.22202 0.22810 0.23155 0.23843 Eigenvalues --- 0.24003 0.24121 0.24640 0.24743 0.25124 Eigenvalues --- 0.25436 0.26078 0.27752 0.28737 0.29062 Eigenvalues --- 0.29862 0.30543 0.31022 0.32204 0.32502 Eigenvalues --- 0.33471 0.34236 0.34339 0.34841 0.35003 Eigenvalues --- 0.35044 0.35289 0.35345 0.35405 0.35435 Eigenvalues --- 0.35486 0.35597 0.35688 0.35821 0.35974 Eigenvalues --- 0.36276 0.36550 0.38463 0.39885 0.42123 Eigenvalues --- 0.42502 0.43795 0.45807 0.46089 0.46436 Eigenvalues --- 0.46929 0.47220 0.48036 0.49532 0.49992 Eigenvalues --- 0.50790 0.51905 0.52375 0.52650 0.53674 Eigenvalues --- 0.55231 0.55957 0.56799 0.58919 0.61092 Eigenvalues --- 0.64610 0.67681 1.29837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.67181532D-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: 0.41112 0.58888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 0.00000 2.74943 R13 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0.00000 0.00000 -0.00000 0.00000 0.00036 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.608226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645079 5.301658 7.296106 2 9 0 -1.111901 7.922427 3.842299 3 9 0 3.888855 9.620141 3.882919 4 8 0 3.114654 5.624686 4.903597 5 1 0 3.256957 5.387651 3.965551 6 7 0 5.257065 7.456341 0.950452 7 7 0 4.349980 6.052608 2.458229 8 7 0 4.951465 7.088104 3.082324 9 7 0 2.053995 7.542741 8.479280 10 7 0 -0.390186 9.412781 15.447090 11 6 0 4.556496 6.319393 1.181200 12 6 0 5.483791 7.914207 2.169976 13 6 0 4.939318 7.173503 4.534698 14 6 0 3.539406 6.927133 5.063154 15 6 0 2.419416 8.005665 4.927131 16 6 0 1.063410 7.509856 4.594755 17 6 0 0.117151 8.360918 4.154715 18 6 0 0.345944 9.792214 4.256751 19 6 0 1.633661 10.180326 4.202826 20 6 0 2.659076 9.344715 4.365073 21 6 0 3.075001 7.578020 6.296457 22 6 0 2.295470 6.918104 7.364540 23 6 0 1.007597 5.523166 8.871708 24 6 0 1.323187 6.765216 9.351001 25 6 0 0.953167 7.318330 10.667596 26 6 0 0.298673 6.535021 11.627817 27 6 0 -0.050072 7.068829 12.858024 28 6 0 0.258112 8.404351 13.144494 29 6 0 0.915091 9.196526 12.196824 30 6 0 1.258161 8.652002 10.968344 31 6 0 -0.101025 8.962898 14.419949 32 1 0 4.188740 5.671947 0.398431 33 1 0 6.011340 8.818181 2.437790 34 1 0 0.834126 6.459055 4.721713 35 1 0 -0.485246 10.428286 4.555988 36 1 0 3.702300 8.371900 6.689599 37 1 0 0.442924 4.734792 9.347388 38 1 0 0.061719 5.497256 11.420440 39 1 0 -0.556073 6.459188 13.597957 40 1 0 1.151523 10.229649 12.425526 41 1 0 1.766453 9.256078 10.226432 42 1 0 5.325786 8.148513 4.820424 43 1 0 5.584413 6.391627 4.944429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137913 0.000000 3 F 5.944213 5.281235 0.000000 4 O 2.826323 4.926432 4.195811 0.000000 5 H 3.701100 5.052445 4.280198 0.977940 0.000000 6 N 7.612913 7.010261 3.892736 4.855126 4.167822 7 N 5.593342 5.936667 3.869065 2.772900 1.977091 8 N 5.646197 6.167501 2.860297 2.971953 2.557927 9 N 2.567015 5.627490 5.367386 4.193976 5.144441 10 N 9.353191 11.722337 12.332203 11.738774 12.701538 11 C 6.848665 6.463892 4.317403 4.051884 3.210850 12 C 6.916527 6.804402 2.896240 4.281052 3.816592 13 C 4.688410 6.136575 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911678 15 C 3.677403 3.695130 2.419951 2.480518 2.912062 16 C 3.537199 2.338458 3.597659 2.803007 3.116296 17 C 4.643487 1.341807 3.985633 4.127083 4.328335 18 C 5.575887 2.406904 3.566732 5.045042 5.287624 19 C 5.776669 3.572982 2.345644 4.841309 5.065681 20 C 5.095631 4.064046 1.349328 3.786314 4.021870 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002502 4.686317 2.898315 3.849658 23 C 1.714051 5.961852 7.069291 4.493986 5.398923 24 C 2.543267 6.133073 6.680806 4.928444 5.885594 25 C 3.989067 7.156404 7.742638 6.384680 7.345228 26 C 4.700820 8.032988 9.076938 7.346672 8.293263 27 C 6.077117 9.118081 10.128022 8.681817 9.635293 28 C 6.764171 9.414882 10.021836 9.154165 10.116646 29 C 6.302374 8.690806 8.839895 8.413518 9.367269 30 C 4.985964 7.545196 7.619783 7.027970 7.980619 31 C 8.197725 10.676662 11.286279 10.585140 11.547851 32 H 7.361063 6.709820 5.274450 4.631675 3.697755 33 H 7.418450 7.315434 2.690070 4.966829 4.657168 34 H 2.936786 2.588793 4.475199 2.435172 2.754958 35 H 6.191029 2.679809 4.498764 6.012876 6.305608 36 H 3.745183 5.611210 3.077395 3.329011 4.065035 37 H 2.444232 6.548626 8.099475 5.260925 6.108124 38 H 4.422150 8.042826 9.405283 7.197631 8.111530 39 H 6.774826 9.880429 11.141408 9.474309 10.414923 40 H 7.130192 9.171594 8.991141 9.035429 9.972411 41 H 4.923310 7.128864 6.699051 6.583101 7.508992 42 H 5.270786 6.515493 2.260392 3.356444 3.554324 43 H 4.715588 6.956915 3.798029 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614007 6.142406 0.000000 10 N 15.680294 14.229211 13.668387 7.617182 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412798 12 C 1.322227 2.198675 1.340968 7.190883 14.595585 13 C 3.609402 2.432169 1.454933 4.901138 12.349020 14 C 4.488289 2.864866 2.437931 3.775624 11.377446 15 C 4.916095 3.692828 3.264430 3.600777 10.979225 16 C 5.556127 4.182087 4.193124 4.008974 11.113381 17 C 6.124074 5.111086 5.112794 4.808600 11.352600 18 C 6.364513 5.766423 5.468300 5.080090 11.220942 19 C 5.579165 5.240234 4.671742 5.041983 11.450701 20 C 4.687765 4.163313 3.463059 4.532100 11.494074 21 C 5.775464 4.322551 3.753903 2.410065 9.955298 22 C 7.085286 5.389062 5.041883 1.300433 8.874896 23 C 9.194643 7.251521 7.177751 2.308167 7.766502 24 C 9.301735 7.561719 7.250170 1.377869 6.863494 25 C 10.628522 8.974080 8.577631 2.459860 5.388403 26 C 11.808497 10.036292 9.745759 3.742986 4.831447 27 C 13.042475 11.337941 10.980895 4.881095 3.508996 28 C 13.212983 11.682052 11.180668 5.072651 2.595992 29 C 12.180389 10.794578 10.188811 4.225192 3.509237 30 C 10.852604 9.420099 8.847349 2.838883 4.832701 31 C 14.574162 13.090606 12.553256 6.477076 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168567 33 H 2.153070 3.226287 2.128831 7.333956 14.511201 34 H 5.897405 4.201165 4.476134 4.096555 11.191834 35 H 7.403140 6.850295 6.548764 5.492389 10.938757 36 H 6.016092 4.868583 4.027528 2.570480 9.722424 37 H 10.054419 8.028838 8.069452 3.351677 7.732012 38 H 11.851172 9.950820 9.796152 4.099219 5.634667 39 H 13.955152 12.179007 11.887264 5.846999 3.488628 40 H 12.498962 11.270529 10.564293 4.858682 3.489124 41 H 10.073095 8.791008 8.116816 2.463889 5.650745 42 H 3.931986 3.305296 2.070163 4.945583 12.132466 43 H 4.146400 2.796418 2.086419 5.126800 12.455083 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630618 4.123186 2.682611 1.560805 0.000000 16 C 5.027047 5.057946 3.890938 2.586410 1.481570 17 C 5.719913 5.739300 4.980726 3.820056 2.454232 18 C 6.264842 5.854828 5.294713 4.365452 2.817881 19 C 5.707888 4.908286 4.480903 3.867207 2.423052 20 C 4.784331 3.852767 3.153163 2.665896 1.471870 21 C 5.472186 4.789900 2.596749 1.469817 1.577253 22 C 6.610929 6.175849 3.881130 2.616073 2.671912 23 C 8.507208 8.406344 6.082081 4.783960 4.869880 24 C 8.797652 8.378420 6.036545 4.829438 4.723458 25 C 10.196743 9.648377 7.315929 6.184775 5.964500 26 C 11.283056 10.873746 8.500328 7.331501 7.180497 27 C 12.574988 12.065350 9.704778 8.582798 8.359133 28 C 12.881908 12.165032 9.877108 8.846305 8.506188 29 C 11.953313 11.093018 8.887925 7.932618 7.518616 30 C 10.588119 9.788339 7.558352 6.561290 6.185671 31 C 14.280934 13.503768 11.239447 10.244349 9.868258 32 H 1.080351 3.137398 4.463938 4.874092 5.393132 33 H 3.152702 1.080370 2.872493 4.071738 4.445100 34 H 5.139141 5.499838 4.171092 2.766626 2.224262 35 H 7.327438 6.902394 6.326133 5.358461 3.800513 36 H 5.940109 4.879569 2.758618 2.181562 2.210478 37 H 9.280036 9.329216 7.023308 5.722694 5.843270 38 H 11.212535 10.991433 8.603151 7.386064 7.349415 39 H 13.428840 13.007528 10.623193 9.478121 9.296685 40 H 12.382197 11.371285 9.271062 8.415054 7.923358 41 H 9.910836 8.973612 6.841055 5.935216 5.483839 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063349 3.637684 2.650368 22 C 3.088665 4.138811 4.660420 4.590917 3.875236 23 C 4.716183 5.576357 6.321423 6.624165 6.135258 24 C 4.821187 5.567959 6.005756 6.185715 5.770432 25 C 6.076861 6.648574 6.898388 7.102629 6.836531 26 C 7.141364 7.695070 8.058794 8.378599 8.137157 27 C 8.349608 8.800286 9.030811 9.350338 9.200508 28 C 8.634041 8.990988 8.995880 9.219525 9.150253 29 C 7.788344 8.124682 7.982702 8.086298 8.024947 30 C 6.478045 6.914635 6.868603 6.946151 6.785691 31 C 10.000084 10.285183 10.206769 10.434599 10.433814 32 H 5.545695 6.157765 6.828639 6.428634 5.618127 33 H 5.553937 6.156166 6.029433 4.912724 3.902477 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381913 3.705902 2.727289 37 H 5.538367 6.341827 7.176455 7.585395 7.140461 38 H 7.186370 7.809890 8.357385 8.746204 8.445555 39 H 9.207838 9.656325 9.958957 10.339743 10.193605 40 H 8.290116 8.542154 8.220049 8.236971 8.247832 41 H 5.937958 6.355097 6.159739 6.095547 5.929600 42 H 4.315860 5.255298 5.274305 4.259281 2.957969 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100757 4.723291 3.020357 2.507291 1.401413 27 C 7.285569 5.975169 4.404367 3.778522 2.422130 28 C 7.450724 6.306157 5.207653 4.267521 2.792412 29 C 6.488382 5.517937 4.955656 3.765172 2.422314 30 C 5.126487 4.131564 3.774690 2.485959 1.400768 31 C 8.831543 7.726782 6.621463 5.705473 4.230375 32 H 6.297638 7.325576 9.051975 9.463358 10.891982 33 H 5.004937 6.456845 8.791466 8.601507 9.775703 34 H 2.958618 3.054633 4.257751 4.665106 6.008831 35 H 4.881455 5.285993 6.701808 6.299259 7.006612 36 H 1.085500 2.132660 4.487573 3.914674 4.948960 37 H 4.931527 3.482881 1.080120 2.213029 2.945839 38 H 6.297987 4.843425 2.718710 2.735251 2.162814 39 H 8.230940 6.870035 5.065434 4.654235 3.406309 40 H 6.949561 6.155366 5.899264 4.635134 3.406675 41 H 4.469103 3.733150 4.042991 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201647 7.348362 43 H 3.087500 4.117191 6.093028 6.141294 7.420368 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915394 13.234813 13.615359 12.741331 11.366270 33 H 11.059112 12.181223 12.161594 11.016063 9.766815 34 H 6.927247 8.206898 8.663671 7.961004 6.633944 35 H 8.110660 8.966556 8.855017 7.865148 6.878442 36 H 6.272543 7.336740 7.316361 6.227204 4.935578 37 H 2.908949 4.244447 5.283732 5.315007 4.317018 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408888 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874158 3.393466 2.147279 1.083375 42 H 8.614860 9.729777 9.748687 8.658166 7.388910 43 H 8.522164 9.738121 9.983065 9.070130 7.753277 31 32 33 34 35 31 C 0.000000 32 H 15.027821 0.000000 33 H 13.451917 4.168890 0.000000 34 H 10.059797 5.528448 6.130686 0.000000 35 H 9.979615 7.858383 7.020315 4.186048 0.000000 36 H 8.635558 6.863321 4.858879 3.969631 5.129966 37 H 6.625982 9.746447 9.768514 4.952070 7.498993 38 H 4.586307 11.770620 11.274507 6.811359 8.469647 39 H 2.674192 14.048505 13.162259 8.984451 9.875017 40 H 2.674183 13.215459 11.196648 8.582940 8.040405 41 H 4.599892 10.737927 8.881090 6.244558 6.212742 42 H 11.057322 5.194254 2.568148 4.799897 6.247829 43 H 11.345533 4.809568 3.514779 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625576 2.241475 0.000000 39 H 8.337722 4.694557 2.459382 0.000000 40 H 6.546644 6.338020 4.959174 4.301959 0.000000 41 H 4.127767 4.792335 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848715 10.700241 8.921501 43 H 3.241828 6.968935 8.557964 10.611016 9.505143 41 42 43 41 H 0.000000 42 H 6.566618 0.000000 43 H 7.119091 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277565 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3777208850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000014 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3291 2644. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2657 2455. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000141 -0.000000220 -0.000001014 2 9 0.000000293 0.000001483 -0.000000018 3 9 0.000000388 0.000001293 0.000000945 4 8 0.000000045 0.000000825 -0.000000814 5 1 0.000000104 0.000001274 -0.000000939 6 7 0.000000342 0.000002543 0.000000110 7 7 0.000000247 0.000001927 -0.000000540 8 7 0.000000183 0.000001579 -0.000000045 9 7 -0.000000131 -0.000000643 0.000000107 10 7 -0.000000451 -0.000003724 0.000000669 11 6 0.000000296 0.000002459 -0.000000450 12 6 0.000000298 0.000002047 0.000000413 13 6 0.000000157 0.000000976 -0.000000045 14 6 0.000000109 0.000000811 -0.000000230 15 6 0.000000204 0.000000783 0.000000258 16 6 0.000000074 0.000001017 -0.000000137 17 6 0.000000061 0.000001416 0.000000145 18 6 0.000000403 0.000001308 0.000000882 19 6 0.000000076 0.000001038 0.000001170 20 6 0.000000072 0.000001316 0.000000785 21 6 0.000000110 0.000000272 0.000000055 22 6 -0.000000087 -0.000000238 -0.000000297 23 6 -0.000000158 -0.000000832 -0.000000988 24 6 -0.000000175 -0.000001086 -0.000000506 25 6 -0.000000235 -0.000001652 -0.000000211 26 6 -0.000000356 -0.000002049 -0.000000570 27 6 -0.000000385 -0.000002549 -0.000000390 28 6 -0.000000356 -0.000002681 0.000000293 29 6 -0.000000276 -0.000002346 0.000000697 30 6 -0.000000178 -0.000001781 0.000000430 31 6 -0.000000391 -0.000003300 0.000000394 32 1 0.000000342 0.000002828 -0.000000732 33 1 0.000000312 0.000001878 0.000000775 34 1 0.000000096 0.000000957 -0.000000575 35 1 0.000000248 0.000001108 0.000001108 36 1 0.000000052 0.000000082 0.000000453 37 1 -0.000000228 -0.000001007 -0.000001388 38 1 -0.000000371 -0.000001921 -0.000001070 39 1 -0.000000469 -0.000002887 -0.000000682 40 1 -0.000000219 -0.000002437 0.000001118 41 1 -0.000000122 -0.000001467 0.000000718 42 1 0.000000147 0.000000831 0.000000442 43 1 0.000000068 0.000000768 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001089 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 0.000000046 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 57 58 59 60 85 DE= -2.46D-11 DEPred=-2.61D-12 R= 9.41D+00 Trust test= 9.41D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 0.00183 0.00228 0.00310 0.00812 Eigenvalues --- 0.01154 0.01450 0.01588 0.01641 0.01764 Eigenvalues --- 0.01805 0.01903 0.01928 0.02028 0.02082 Eigenvalues --- 0.02102 0.02144 0.02155 0.02172 0.02192 Eigenvalues --- 0.02206 0.02222 0.02250 0.02285 0.02315 Eigenvalues --- 0.02458 0.02535 0.02588 0.02632 0.02857 Eigenvalues --- 0.02925 0.03333 0.04287 0.05073 0.05720 Eigenvalues --- 0.05808 0.05932 0.06675 0.06769 0.07440 Eigenvalues --- 0.07688 0.08431 0.09152 0.10243 0.12306 Eigenvalues --- 0.13058 0.13943 0.15289 0.15897 0.15954 Eigenvalues --- 0.16000 0.16007 0.16026 0.16045 0.16193 Eigenvalues --- 0.16417 0.16977 0.18119 0.19382 0.20755 Eigenvalues --- 0.21992 0.22161 0.22795 0.22867 0.23883 Eigenvalues --- 0.24025 0.24095 0.24656 0.24747 0.25088 Eigenvalues --- 0.25508 0.25922 0.27622 0.28162 0.29102 Eigenvalues --- 0.29221 0.29996 0.30840 0.32211 0.32448 Eigenvalues --- 0.32991 0.34036 0.34346 0.34821 0.34975 Eigenvalues --- 0.35060 0.35291 0.35347 0.35370 0.35434 Eigenvalues --- 0.35486 0.35600 0.35661 0.35846 0.35969 Eigenvalues --- 0.36151 0.36300 0.38624 0.39953 0.42126 Eigenvalues --- 0.42497 0.43786 0.45540 0.45860 0.46442 Eigenvalues --- 0.46981 0.47317 0.48095 0.49269 0.50180 Eigenvalues --- 0.51107 0.51845 0.52399 0.52887 0.53875 Eigenvalues --- 0.55190 0.56695 0.57156 0.58929 0.61725 Eigenvalues --- 0.64586 0.66645 1.29699 Eigenvalue 1 is 8.64D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49851 0.49518 0.47597 0.47264 -0.07477 D75 D78 D77 D80 D79 1 -0.07333 -0.06850 -0.06706 -0.06561 -0.06417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.83217387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10780 0.89220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 0.00000 2.74943 R13 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-0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.059638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645093 5.301652 7.296112 2 9 0 -1.111901 7.922419 3.842307 3 9 0 3.888853 9.620141 3.882920 4 8 0 3.114659 5.624685 4.903598 5 1 0 3.256958 5.387651 3.965551 6 7 0 5.257059 7.456347 0.950449 7 7 0 4.349976 6.052613 2.458226 8 7 0 4.951463 7.088108 3.082321 9 7 0 2.053997 7.542740 8.479280 10 7 0 -0.390194 9.412787 15.447085 11 6 0 4.556489 6.319399 1.181198 12 6 0 5.483788 7.914212 2.169973 13 6 0 4.939319 7.173504 4.534695 14 6 0 3.539409 6.927132 5.063154 15 6 0 2.419417 8.005662 4.927133 16 6 0 1.063412 7.509852 4.594759 17 6 0 0.117151 8.360912 4.154721 18 6 0 0.345942 9.792208 4.256755 19 6 0 1.633658 10.180322 4.202829 20 6 0 2.659075 9.344713 4.365075 21 6 0 3.075005 7.578018 6.296458 22 6 0 2.295476 6.918101 7.364542 23 6 0 1.007608 5.523161 8.871713 24 6 0 1.323191 6.765214 9.351002 25 6 0 0.953168 7.318330 10.667596 26 6 0 0.298656 6.535027 11.627809 27 6 0 -0.050091 7.068837 12.858015 28 6 0 0.258108 8.404354 13.144491 29 6 0 0.915103 9.196523 12.196827 30 6 0 1.258176 8.651998 10.968349 31 6 0 -0.101031 8.962903 14.419944 32 1 0 4.188731 5.671954 0.398428 33 1 0 6.011337 8.818184 2.437788 34 1 0 0.834129 6.459051 4.721719 35 1 0 -0.485249 10.428279 4.555992 36 1 0 3.702303 8.371900 6.689599 37 1 0 0.442941 4.734785 9.347394 38 1 0 0.061689 5.497266 11.420428 39 1 0 -0.556105 6.459201 13.597943 40 1 0 1.151547 10.229642 12.425533 41 1 0 1.766481 9.256069 10.226442 42 1 0 5.325787 8.148515 4.820422 43 1 0 5.584416 6.391628 4.944425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137918 0.000000 3 F 5.944214 5.281236 0.000000 4 O 2.826322 4.926432 4.195810 0.000000 5 H 3.701100 5.052443 4.280197 0.977940 0.000000 6 N 7.612913 7.010258 3.892734 4.855126 4.167823 7 N 5.593341 5.936662 3.869063 2.772900 1.977091 8 N 5.646196 6.167499 2.860296 2.971953 2.557928 9 N 2.567014 5.627485 5.367384 4.193976 5.144441 10 N 9.353191 11.722326 12.332199 11.738774 12.701537 11 C 6.848665 6.463887 4.317400 4.051884 3.210850 12 C 6.916526 6.804402 2.896239 4.281052 3.816592 13 C 4.688409 6.136575 2.741226 2.421635 2.518638 14 C 3.349137 4.910779 2.960972 1.379217 1.911678 15 C 3.677405 3.695130 2.419951 2.480518 2.912061 16 C 3.537202 2.338458 3.597659 2.803007 3.116294 17 C 4.643492 1.341807 3.985633 4.127082 4.328332 18 C 5.575892 2.406904 3.566732 5.045042 5.287621 19 C 5.776673 3.572982 2.345644 4.841309 5.065679 20 C 5.095633 4.064046 1.349328 3.786313 4.021868 21 C 2.868065 4.865353 3.264625 2.399405 3.203739 22 C 1.743728 5.002501 4.686316 2.898315 3.849658 23 C 1.714051 5.961852 7.069290 4.493985 5.398922 24 C 2.543267 6.133068 6.680804 4.928444 5.885594 25 C 3.989067 7.156396 7.742635 6.384681 7.345228 26 C 4.700820 8.032968 9.076935 7.346674 8.293264 27 C 6.077118 9.118061 10.128018 8.681818 9.635293 28 C 6.764172 9.414871 10.021832 9.154166 10.116646 29 C 6.302374 8.690805 8.839892 8.413517 9.367267 30 C 4.985965 7.545198 7.619780 7.027969 7.980618 31 C 8.197725 10.676651 11.286275 10.585141 11.547851 32 H 7.361063 6.709814 5.274447 4.631676 3.697755 33 H 7.418450 7.315436 2.690071 4.966830 4.657169 34 H 2.936789 2.588793 4.475199 2.435172 2.754957 35 H 6.191035 2.679808 4.498764 6.012876 6.305606 36 H 3.745182 5.611209 3.077394 3.329011 4.065036 37 H 2.444232 6.548628 8.099475 5.260925 6.108123 38 H 4.422151 8.042798 9.405280 7.197634 8.111532 39 H 6.774826 9.880402 11.141403 9.474311 10.414924 40 H 7.130192 9.171600 8.991139 9.035428 9.972409 41 H 4.923310 7.128876 6.699050 6.583099 7.508990 42 H 5.270785 6.515494 2.260392 3.356444 3.554325 43 H 4.715585 6.956914 3.798029 2.586420 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614007 6.142407 0.000000 10 N 15.680292 14.229210 13.668387 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412795 12 C 1.322227 2.198675 1.340968 7.190883 14.595584 13 C 3.609402 2.432170 1.454933 4.901139 12.349022 14 C 4.488288 2.864865 2.437931 3.775624 11.377446 15 C 4.916093 3.692826 3.264428 3.600774 10.979221 16 C 5.556126 4.182083 4.193123 4.008970 11.113375 17 C 6.124071 5.111081 5.112792 4.808596 11.352591 18 C 6.364509 5.766417 5.468297 5.080086 11.220933 19 C 5.579161 5.240230 4.671740 5.041980 11.450694 20 C 4.687762 4.163309 3.463058 4.532097 11.494069 21 C 5.775463 4.322550 3.753902 2.410065 9.955297 22 C 7.085285 5.389061 5.041883 1.300433 8.874896 23 C 9.194643 7.251521 7.177751 2.308167 7.766502 24 C 9.301735 7.561718 7.250171 1.377869 6.863494 25 C 10.628521 8.974079 8.577631 2.459860 5.388403 26 C 11.808497 10.036293 9.745762 3.742986 4.831447 27 C 13.042474 11.337941 10.980897 4.881096 3.508996 28 C 13.212981 11.682051 11.180668 5.072651 2.595991 29 C 12.180386 10.794576 10.188809 4.225191 3.509237 30 C 10.852601 9.420096 8.847347 2.838882 4.832701 31 C 14.574160 13.090605 12.553256 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168564 33 H 2.153070 3.226287 2.128831 7.333957 14.511201 34 H 5.897405 4.201163 4.476134 4.096550 11.191827 35 H 7.403135 6.850290 6.548762 5.492385 10.938745 36 H 6.016091 4.868582 4.027528 2.570481 9.722424 37 H 10.054418 8.028838 8.069451 3.351677 7.732014 38 H 11.851174 9.950823 9.796157 4.099220 5.634666 39 H 13.955152 12.179008 11.887268 5.847000 3.488628 40 H 12.498958 11.270525 10.564290 4.858681 3.489124 41 H 10.073091 8.791004 8.116811 2.463886 5.650745 42 H 3.931985 3.305296 2.070163 4.945585 12.132468 43 H 4.146400 2.796419 2.086419 5.126804 12.455089 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622903 1.516482 0.000000 15 C 4.630615 4.123186 2.682611 1.560805 0.000000 16 C 5.027044 5.057946 3.890938 2.586410 1.481570 17 C 5.719908 5.739299 4.980726 3.820056 2.454232 18 C 6.264836 5.854826 5.294712 4.365452 2.817880 19 C 5.707883 4.908284 4.480902 3.867207 2.423052 20 C 4.784327 3.852766 3.153163 2.665895 1.471870 21 C 5.472185 4.789900 2.596750 1.469817 1.577253 22 C 6.610928 6.175849 3.881130 2.616073 2.671912 23 C 8.507207 8.406344 6.082081 4.783960 4.869880 24 C 8.797651 8.378420 6.036546 4.829439 4.723456 25 C 10.196741 9.648377 7.315931 6.184775 5.964497 26 C 11.283055 10.873748 8.500334 7.331502 7.180492 27 C 12.574987 12.065352 9.704784 8.582800 8.359127 28 C 12.881906 12.165032 9.877110 8.846305 8.506185 29 C 11.953311 11.093016 8.887924 7.932617 7.518615 30 C 10.588117 9.788337 7.558350 6.561289 6.185670 31 C 14.280932 13.503768 11.239449 10.244349 9.868254 32 H 1.080351 3.137398 4.463938 4.874091 5.393128 33 H 3.152702 1.080370 2.872493 4.071739 4.445101 34 H 5.139140 5.499839 4.171092 2.766626 2.224262 35 H 7.327432 6.902392 6.326132 5.358461 3.800513 36 H 5.940108 4.879568 2.758618 2.181562 2.210478 37 H 9.280035 9.329216 7.023308 5.722693 5.843271 38 H 11.212536 10.991437 8.603160 7.386067 7.349409 39 H 13.428840 13.007531 10.623200 9.478123 9.296678 40 H 12.382194 11.371282 9.271059 8.415051 7.923357 41 H 9.910833 8.973608 6.841050 5.935213 5.483841 42 H 4.145050 2.665472 1.087033 2.177576 2.911835 43 H 3.901760 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063350 3.637685 2.650368 22 C 3.088664 4.138811 4.660420 4.590917 3.875236 23 C 4.716183 5.576357 6.321424 6.624166 6.135258 24 C 4.821184 5.567955 6.005752 6.185713 5.770431 25 C 6.076856 6.648567 6.898382 7.102625 6.836528 26 C 7.141353 7.695054 8.058778 8.378589 8.137151 27 C 8.349597 8.800271 9.030796 9.350327 9.200501 28 C 8.634034 8.990980 8.995871 9.219518 9.150249 29 C 7.788343 8.124682 7.982702 8.086297 8.024945 30 C 6.478045 6.914636 6.868605 6.946152 6.785691 31 C 10.000077 10.285174 10.206760 10.434592 10.433809 32 H 5.545691 6.157759 6.828631 6.428627 5.618122 33 H 5.553938 6.156167 6.029433 4.912725 3.902478 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381914 3.705902 2.727289 37 H 5.538368 6.341829 7.176458 7.585397 7.140462 38 H 7.186355 7.809868 8.357364 8.746190 8.445547 39 H 9.207824 9.656305 9.958937 10.339729 10.193597 40 H 8.290118 8.542159 8.220054 8.236974 8.247832 41 H 5.937965 6.355107 6.159751 6.095556 5.929604 42 H 4.315861 5.255299 5.274306 4.259282 2.957970 43 H 4.670350 5.864529 6.283187 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100758 4.723292 3.020357 2.507292 1.401413 27 C 7.285569 5.975170 4.404367 3.778523 2.422130 28 C 7.450724 6.306157 5.207654 4.267521 2.792412 29 C 6.488381 5.517936 4.955657 3.765172 2.422314 30 C 5.126486 4.131563 3.774690 2.485959 1.400768 31 C 8.831542 7.726782 6.621464 5.705473 4.230375 32 H 6.297637 7.325574 9.051974 9.463356 10.891980 33 H 5.004937 6.456845 8.791466 8.601507 9.775704 34 H 2.958617 3.054631 4.257749 4.665102 6.008825 35 H 4.881456 5.285994 6.701809 6.299255 7.006605 36 H 1.085500 2.132661 4.487574 3.914675 4.948961 37 H 4.931527 3.482881 1.080120 2.213029 2.945840 38 H 6.297989 4.843427 2.718710 2.735252 2.162814 39 H 8.230941 6.870036 5.065434 4.654236 3.406309 40 H 6.949558 6.155365 5.899265 4.635134 3.406676 41 H 4.469100 3.733149 4.042992 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201649 7.348364 43 H 3.087501 4.117192 6.093029 6.141297 7.420372 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915393 13.234810 13.615356 12.741328 11.366267 33 H 11.059115 12.181226 12.161595 11.016061 9.766813 34 H 6.927235 8.206887 8.663664 7.961002 6.633944 35 H 8.110642 8.966538 8.855007 7.865149 6.878446 36 H 6.272546 7.336742 7.316362 6.227202 4.935576 37 H 2.908949 4.244448 5.283734 5.315009 4.317020 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614866 9.729783 9.748689 8.658164 7.388908 43 H 8.522174 9.738131 9.983071 9.070130 7.753276 31 32 33 34 35 31 C 0.000000 32 H 15.027818 0.000000 33 H 13.451917 4.168890 0.000000 34 H 10.059790 5.528446 6.130688 0.000000 35 H 9.979604 7.858375 7.020315 4.186048 0.000000 36 H 8.635558 6.863320 4.858879 3.969630 5.129967 37 H 6.625983 9.746447 9.768514 4.952069 7.498996 38 H 4.586307 11.770619 11.274512 6.811342 8.469622 39 H 2.674192 14.048503 13.162263 8.984436 9.874993 40 H 2.674183 13.215456 11.196644 8.582940 8.040413 41 H 4.599892 10.737925 8.881086 6.244562 6.212758 42 H 11.057324 5.194254 2.568148 4.799898 6.247830 43 H 11.345538 4.809569 3.514778 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625581 2.241472 0.000000 39 H 8.337726 4.694557 2.459382 0.000000 40 H 6.546641 6.338022 4.959174 4.301959 0.000000 41 H 4.127762 4.792337 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848724 10.700248 8.921496 43 H 3.241830 6.968934 8.557980 10.611030 9.505139 41 42 43 41 H 0.000000 42 H 6.566612 0.000000 43 H 7.119084 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637769 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3779643892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000020 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2408 1988. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000128 -0.000000148 -0.000001066 2 9 0.000000192 0.000001480 -0.000000062 3 9 0.000000218 0.000001287 0.000001003 4 8 0.000000070 0.000000850 -0.000000832 5 1 0.000000114 0.000001275 -0.000000885 6 7 0.000000395 0.000002565 0.000000089 7 7 0.000000234 0.000001916 -0.000000539 8 7 0.000000227 0.000001605 -0.000000014 9 7 -0.000000050 -0.000000682 -0.000000007 10 7 -0.000000438 -0.000003721 0.000000670 11 6 0.000000331 0.000002494 -0.000000418 12 6 0.000000239 0.000001985 0.000000308 13 6 0.000000129 0.000000990 -0.000000031 14 6 0.000000048 0.000000789 -0.000000204 15 6 0.000000151 0.000000896 0.000000187 16 6 0.000000152 0.000001075 -0.000000084 17 6 0.000000183 0.000001218 0.000000237 18 6 0.000000219 0.000001325 0.000000843 19 6 0.000000233 0.000001212 0.000001118 20 6 0.000000269 0.000001084 0.000000872 21 6 0.000000042 0.000000251 0.000000050 22 6 -0.000000067 -0.000000216 -0.000000317 23 6 -0.000000195 -0.000000849 -0.000001024 24 6 -0.000000170 -0.000001068 -0.000000389 25 6 -0.000000237 -0.000001636 -0.000000192 26 6 -0.000000297 -0.000002063 -0.000000583 27 6 -0.000000357 -0.000002613 -0.000000348 28 6 -0.000000345 -0.000002707 0.000000244 29 6 -0.000000279 -0.000002287 0.000000614 30 6 -0.000000235 -0.000001765 0.000000402 31 6 -0.000000443 -0.000003272 0.000000494 32 1 0.000000341 0.000002831 -0.000000723 33 1 0.000000304 0.000001864 0.000000787 34 1 0.000000097 0.000001034 -0.000000595 35 1 0.000000229 0.000001122 0.000001103 36 1 0.000000032 0.000000035 0.000000445 37 1 -0.000000245 -0.000001021 -0.000001379 38 1 -0.000000314 -0.000001936 -0.000001047 39 1 -0.000000412 -0.000002898 -0.000000650 40 1 -0.000000275 -0.000002418 0.000001109 41 1 -0.000000178 -0.000001459 0.000000705 42 1 0.000000140 0.000000815 0.000000440 43 1 0.000000075 0.000000762 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000038 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 57 58 59 60 86 DE= 2.50D-11 DEPred=-1.06D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00020 0.00176 0.00257 0.00352 0.00770 Eigenvalues --- 0.01089 0.01424 0.01596 0.01654 0.01759 Eigenvalues --- 0.01819 0.01918 0.01922 0.02032 0.02081 Eigenvalues --- 0.02102 0.02149 0.02158 0.02172 0.02191 Eigenvalues --- 0.02206 0.02212 0.02237 0.02291 0.02309 Eigenvalues --- 0.02435 0.02538 0.02580 0.02633 0.02789 Eigenvalues --- 0.02941 0.03281 0.04151 0.05195 0.05674 Eigenvalues --- 0.05794 0.05871 0.06672 0.06734 0.07428 Eigenvalues --- 0.08084 0.08495 0.09050 0.10100 0.12313 Eigenvalues --- 0.12949 0.14055 0.15209 0.15896 0.15969 Eigenvalues --- 0.16000 0.16010 0.16037 0.16056 0.16193 Eigenvalues --- 0.16397 0.16917 0.18097 0.19610 0.20719 Eigenvalues --- 0.21942 0.22133 0.22746 0.23177 0.23741 Eigenvalues --- 0.23950 0.24081 0.24629 0.24747 0.25137 Eigenvalues --- 0.25275 0.26040 0.27758 0.28272 0.29005 Eigenvalues --- 0.29764 0.29960 0.30943 0.32159 0.32518 Eigenvalues --- 0.33094 0.33831 0.34300 0.34804 0.34970 Eigenvalues --- 0.35039 0.35286 0.35348 0.35361 0.35433 Eigenvalues --- 0.35484 0.35600 0.35679 0.35850 0.35976 Eigenvalues --- 0.36155 0.36358 0.38536 0.39800 0.42127 Eigenvalues --- 0.42500 0.43714 0.45816 0.46045 0.46332 Eigenvalues --- 0.46597 0.47209 0.47881 0.49076 0.49495 Eigenvalues --- 0.50503 0.51636 0.52282 0.52379 0.53478 Eigenvalues --- 0.55094 0.55314 0.56713 0.58935 0.60499 Eigenvalues --- 0.64617 0.67040 1.29829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.27260896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47406 0.52594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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-0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.129307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645066 5.301665 7.296101 2 9 0 -1.111905 7.922418 3.842289 3 9 0 3.888845 9.620143 3.882910 4 8 0 3.114656 5.624689 4.903599 5 1 0 3.256965 5.387650 3.965554 6 7 0 5.257075 7.456337 0.950456 7 7 0 4.349996 6.052602 2.458235 8 7 0 4.951469 7.088107 3.082328 9 7 0 2.053990 7.542744 8.479279 10 7 0 -0.390163 9.412773 15.447101 11 6 0 4.556515 6.319382 1.181207 12 6 0 5.483791 7.914211 2.169979 13 6 0 4.939316 7.173511 4.534702 14 6 0 3.539403 6.927137 5.063154 15 6 0 2.419410 8.005665 4.927126 16 6 0 1.063407 7.509852 4.594747 17 6 0 0.117145 8.360912 4.154707 18 6 0 0.345934 9.792209 4.256744 19 6 0 1.633650 10.180323 4.202820 20 6 0 2.659068 9.344716 4.365067 21 6 0 3.074993 7.578025 6.296455 22 6 0 2.295462 6.918108 7.364537 23 6 0 1.007586 5.523171 8.871704 24 6 0 1.323181 6.765219 9.350999 25 6 0 0.953166 7.318331 10.667597 26 6 0 0.298660 6.535026 11.627812 27 6 0 -0.050080 7.068832 12.858022 28 6 0 0.258123 8.404348 13.144499 29 6 0 0.915112 9.196519 12.196835 30 6 0 1.258177 8.651998 10.968352 31 6 0 -0.101008 8.962893 14.419957 32 1 0 4.188769 5.671929 0.398439 33 1 0 6.011330 8.818190 2.437792 34 1 0 0.834126 6.459051 4.721703 35 1 0 -0.485257 10.428278 4.555982 36 1 0 3.702288 8.371908 6.689597 37 1 0 0.442913 4.734797 9.347383 38 1 0 0.061691 5.497266 11.420429 39 1 0 -0.556090 6.459194 13.597951 40 1 0 1.151558 10.229637 12.425543 41 1 0 1.766477 9.256071 10.226444 42 1 0 5.325778 8.148524 4.820426 43 1 0 5.584413 6.391639 4.944439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137904 0.000000 3 F 5.944213 5.281233 0.000000 4 O 2.826324 4.926434 4.195811 0.000000 5 H 3.701101 5.052451 4.280199 0.977940 0.000000 6 N 7.612912 7.010266 3.892737 4.855124 4.167820 7 N 5.593344 5.936681 3.869071 2.772900 1.977091 8 N 5.646198 6.167505 2.860299 2.971952 2.557926 9 N 2.567015 5.627497 5.367391 4.193976 5.144442 10 N 9.353191 11.722361 12.332211 11.738773 12.701538 11 C 6.848665 6.463905 4.317407 4.051883 3.210849 12 C 6.916526 6.804403 2.896237 4.281050 3.816589 13 C 4.688413 6.136577 2.741228 2.421635 2.518637 14 C 3.349138 4.910780 2.960974 1.379217 1.911679 15 C 3.677400 3.695131 2.419951 2.480517 2.912064 16 C 3.537193 2.338458 3.597658 2.803008 3.116299 17 C 4.643478 1.341807 3.985631 4.127084 4.328340 18 C 5.575878 2.406904 3.566732 5.045043 5.287629 19 C 5.776662 3.572981 2.345644 4.841308 5.065684 20 C 5.095628 4.064046 1.349329 3.786314 4.021872 21 C 2.868065 4.865352 3.264629 2.399405 3.203740 22 C 1.743728 5.002502 4.686320 2.898315 3.849659 23 C 1.714051 5.961850 7.069293 4.493986 5.398924 24 C 2.543267 6.133078 6.680810 4.928444 5.885595 25 C 3.989067 7.156415 7.742643 6.384680 7.345229 26 C 4.700820 8.032990 9.076943 7.346672 8.293264 27 C 6.077118 9.118088 10.128028 8.681817 9.635294 28 C 6.764172 9.414901 10.021843 9.154165 10.116647 29 C 6.302374 8.690833 8.839903 8.413516 9.367269 30 C 4.985965 7.545221 7.619791 7.027969 7.980620 31 C 8.197725 10.676684 11.286287 10.585140 11.547852 32 H 7.361064 6.709839 5.274456 4.631675 3.697755 33 H 7.418449 7.315428 2.690063 4.966827 4.657165 34 H 2.936782 2.588793 4.475197 2.435172 2.754961 35 H 6.191017 2.679810 4.498764 6.012876 6.305613 36 H 3.745184 5.611209 3.077399 3.329011 4.065036 37 H 2.444232 6.548622 8.099477 5.260926 6.108125 38 H 4.422150 8.042817 9.405287 7.197632 8.111531 39 H 6.774826 9.880430 11.141412 9.474309 10.414924 40 H 7.130192 9.171629 8.991151 9.035427 9.972411 41 H 4.923310 7.128896 6.699061 6.583100 7.508992 42 H 5.270789 6.515492 2.260393 3.356445 3.554324 43 H 4.715593 6.956917 3.798030 2.586422 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182322 6.614010 6.142406 0.000000 10 N 15.680296 14.229213 13.668384 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811600 15.412801 12 C 1.322227 2.198675 1.340968 7.190882 14.595582 13 C 3.609402 2.432169 1.454933 4.901135 12.349012 14 C 4.488288 2.864869 2.437932 3.775623 11.377445 15 C 4.916096 3.692836 3.264431 3.600781 10.979233 16 C 5.556129 4.182097 4.193126 4.008981 11.113396 17 C 6.124080 5.111100 5.112799 4.808606 11.352619 18 C 6.364522 5.766438 5.468306 5.080093 11.220959 19 C 5.579173 5.240247 4.671747 5.041985 11.450713 20 C 4.687769 4.163323 3.463063 4.532103 11.494083 21 C 5.775465 4.322555 3.753904 2.410064 9.955297 22 C 7.085286 5.389064 5.041883 1.300433 8.874896 23 C 9.194643 7.251523 7.177751 2.308167 7.766502 24 C 9.301736 7.561721 7.250170 1.377869 6.863494 25 C 10.628523 8.974082 8.577630 2.459860 5.388403 26 C 11.808498 10.036294 9.745759 3.742986 4.831447 27 C 13.042476 11.337943 10.980894 4.881095 3.508996 28 C 13.212984 11.682054 11.180665 5.072651 2.595991 29 C 12.180390 10.794580 10.188808 4.225191 3.509237 30 C 10.852605 9.420101 8.847346 2.838882 4.832701 31 C 14.574163 13.090608 12.553254 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564882 16.168574 33 H 2.153070 3.226287 2.128831 7.333953 14.511195 34 H 5.897403 4.201170 4.476134 4.096564 11.191851 35 H 7.403150 6.850311 6.548770 5.492390 10.938774 36 H 6.016093 4.868586 4.027529 2.570478 9.722419 37 H 10.054418 8.028840 8.069452 3.351677 7.732014 38 H 11.851173 9.950823 9.796153 4.099220 5.634666 39 H 13.955153 12.179009 11.887264 5.846999 3.488628 40 H 12.498963 11.270530 10.564289 4.858681 3.489124 41 H 10.073096 8.791009 8.116811 2.463887 5.650745 42 H 3.931985 3.305296 2.070163 4.945581 12.132458 43 H 4.146400 2.796415 2.086418 5.126794 12.455068 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622902 1.516482 0.000000 15 C 4.630624 4.123185 2.682611 1.560804 0.000000 16 C 5.027055 5.057945 3.890939 2.586411 1.481571 17 C 5.719926 5.739301 4.980727 3.820057 2.454232 18 C 6.264858 5.854830 5.294713 4.365452 2.817881 19 C 5.707902 4.908288 4.480903 3.867206 2.423051 20 C 4.784340 3.852767 3.153163 2.665896 1.471870 21 C 5.472189 4.789899 2.596749 1.469818 1.577253 22 C 6.610931 6.175848 3.881129 2.616073 2.671913 23 C 8.507209 8.406343 6.082081 4.783960 4.869879 24 C 8.797655 8.378419 6.036543 4.829438 4.723461 25 C 10.196746 9.648375 7.315925 6.184775 5.964504 26 C 11.283058 10.873746 8.500327 7.331501 7.180499 27 C 12.574991 12.065349 9.704776 8.582798 8.359136 28 C 12.881911 12.165030 9.877102 8.846304 8.506195 29 C 11.953317 11.093015 8.887916 7.932616 7.518625 30 C 10.588123 9.788336 7.558344 6.561288 6.185679 31 C 14.280938 13.503766 11.239441 10.244348 9.868265 32 H 1.080351 3.137398 4.463938 4.874094 5.393140 33 H 3.152702 1.080370 2.872493 4.071735 4.445094 34 H 5.139144 5.499834 4.171092 2.766626 2.224262 35 H 7.327455 6.902397 6.326132 5.358460 3.800512 36 H 5.940112 4.879569 2.758617 2.181562 2.210479 37 H 9.280036 9.329215 7.023309 5.722694 5.843269 38 H 11.212537 10.991434 8.603154 7.386065 7.349414 39 H 13.428842 13.007528 10.623192 9.478122 9.296687 40 H 12.382202 11.371281 9.271051 8.415051 7.923368 41 H 9.910841 8.973608 6.841044 5.935214 5.483850 42 H 4.145050 2.665472 1.087033 2.177576 2.911832 43 H 3.901757 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734817 4.063347 3.637682 2.650368 22 C 3.088666 4.138811 4.660417 4.590914 3.875236 23 C 4.716183 5.576354 6.321418 6.624161 6.135257 24 C 4.821192 5.567963 6.005757 6.185715 5.770435 25 C 6.076869 6.648582 6.898394 7.102633 6.836536 26 C 7.141368 7.695070 8.058792 8.378598 8.137159 27 C 8.349614 8.800291 9.030813 9.350339 9.200511 28 C 8.634053 8.991003 8.995892 9.219534 9.150261 29 C 7.788362 8.124704 7.982722 8.086312 8.024957 30 C 6.478061 6.914654 6.868621 6.946164 6.785701 31 C 10.000098 10.285200 10.206784 10.434610 10.433822 32 H 5.545706 6.157783 6.828660 6.428651 5.618139 33 H 5.553931 6.156160 6.029428 4.912719 3.902471 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390790 4.381910 3.705899 2.727289 37 H 5.538366 6.341823 7.176449 7.585390 7.140460 38 H 7.186367 7.809882 8.357375 8.746197 8.445553 39 H 9.207841 9.656326 9.958955 10.339741 10.193607 40 H 8.290137 8.542182 8.220076 8.236991 8.247845 41 H 5.937980 6.355124 6.159765 6.095567 5.929614 42 H 4.315859 5.255297 5.274304 4.259278 2.957967 43 H 4.670352 5.864531 6.283188 5.523825 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100758 4.723291 3.020357 2.507291 1.401413 27 C 7.285569 5.975169 4.404367 3.778523 2.422130 28 C 7.450724 6.306157 5.207654 4.267521 2.792412 29 C 6.488381 5.517936 4.955657 3.765172 2.422314 30 C 5.126486 4.131563 3.774690 2.485959 1.400768 31 C 8.831542 7.726782 6.621464 5.705473 4.230375 32 H 6.297642 7.325579 9.051977 9.463362 10.891987 33 H 5.004934 6.456842 8.791464 8.601504 9.775699 34 H 2.958620 3.054637 4.257754 4.665115 6.008842 35 H 4.881451 5.285988 6.701800 6.299257 7.006616 36 H 1.085500 2.132660 4.487573 3.914672 4.948957 37 H 4.931527 3.482881 1.080120 2.213029 2.945839 38 H 6.297988 4.843426 2.718710 2.735252 2.162814 39 H 8.230941 6.870036 5.065435 4.654236 3.406309 40 H 6.949559 6.155365 5.899265 4.635134 3.406676 41 H 4.469101 3.733149 4.042991 2.677174 2.147307 42 H 2.751393 4.143579 6.477045 6.201646 7.348358 43 H 3.087499 4.117189 6.093028 6.141289 7.420360 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915398 13.234817 13.615365 12.741339 11.366277 33 H 11.059110 12.181220 12.161589 11.016056 9.766808 34 H 6.927253 8.206908 8.663686 7.961023 6.633963 35 H 8.110655 8.966556 8.855029 7.865170 6.878461 36 H 6.272542 7.336738 7.316358 6.227198 4.935572 37 H 2.908949 4.244448 5.283734 5.315008 4.317019 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614859 9.729775 9.748681 8.658157 7.388901 43 H 8.522161 9.738115 9.983053 9.070114 7.753262 31 32 33 34 35 31 C 0.000000 32 H 15.027828 0.000000 33 H 13.451911 4.168890 0.000000 34 H 10.059813 5.528454 6.130679 0.000000 35 H 9.979630 7.858405 7.020310 4.186048 0.000000 36 H 8.635554 6.863325 4.858878 3.969633 5.129962 37 H 6.625983 9.746449 9.768512 4.952072 7.498984 38 H 4.586307 11.770622 11.274507 6.811359 8.469632 39 H 2.674192 14.048508 13.162257 8.984457 9.875012 40 H 2.674183 13.215468 11.196640 8.582962 8.040436 41 H 4.599892 10.737935 8.881082 6.244580 6.212771 42 H 11.057315 5.194255 2.568147 4.799896 6.247827 43 H 11.345519 4.809566 3.514781 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625578 2.241474 0.000000 39 H 8.337722 4.694558 2.459382 0.000000 40 H 6.546637 6.338021 4.959174 4.301959 0.000000 41 H 4.127759 4.792336 4.296570 4.958215 2.482336 42 H 2.485844 7.482596 8.848719 10.700241 8.921488 43 H 3.241826 6.968936 8.557967 10.611013 9.505122 41 42 43 41 H 0.000000 42 H 6.566606 0.000000 43 H 7.119071 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277560 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3773033833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000024 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2000 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2470 2413. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000047 -0.000000173 -0.000001045 2 9 0.000000254 0.000001497 -0.000000019 3 9 0.000000278 0.000001297 0.000001010 4 8 0.000000067 0.000000815 -0.000000817 5 1 0.000000087 0.000001292 -0.000000920 6 7 0.000000329 0.000002562 0.000000171 7 7 0.000000154 0.000001921 -0.000000540 8 7 0.000000241 0.000001574 -0.000000053 9 7 -0.000000172 -0.000000681 -0.000000051 10 7 -0.000000501 -0.000003695 0.000000665 11 6 0.000000285 0.000002533 -0.000000446 12 6 0.000000362 0.000001993 0.000000314 13 6 0.000000192 0.000000979 -0.000000023 14 6 0.000000056 0.000000770 -0.000000193 15 6 0.000000144 0.000000954 0.000000135 16 6 0.000000155 0.000001034 -0.000000100 17 6 0.000000086 0.000001315 0.000000191 18 6 0.000000278 0.000001201 0.000000882 19 6 0.000000341 0.000001201 0.000001151 20 6 0.000000076 0.000001136 0.000000760 21 6 0.000000089 0.000000231 0.000000099 22 6 -0.000000044 -0.000000218 -0.000000275 23 6 -0.000000155 -0.000000854 -0.000000962 24 6 -0.000000177 -0.000001041 -0.000000446 25 6 -0.000000224 -0.000001645 -0.000000208 26 6 -0.000000331 -0.000002047 -0.000000558 27 6 -0.000000384 -0.000002551 -0.000000373 28 6 -0.000000374 -0.000002679 0.000000295 29 6 -0.000000287 -0.000002346 0.000000657 30 6 -0.000000190 -0.000001759 0.000000443 31 6 -0.000000352 -0.000003336 0.000000383 32 1 0.000000298 0.000002850 -0.000000726 33 1 0.000000334 0.000001850 0.000000783 34 1 0.000000091 0.000001009 -0.000000565 35 1 0.000000208 0.000001140 0.000001098 36 1 0.000000039 0.000000054 0.000000443 37 1 -0.000000239 -0.000001034 -0.000001368 38 1 -0.000000344 -0.000001946 -0.000001064 39 1 -0.000000451 -0.000002889 -0.000000679 40 1 -0.000000252 -0.000002427 0.000001107 41 1 -0.000000141 -0.000001469 0.000000724 42 1 0.000000152 0.000000826 0.000000439 43 1 0.000000069 0.000000757 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000050 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 31 57 58 59 60 87 DE= 9.09D-13 DEPred=-5.13D-12 R=-1.77D-01 Trust test=-1.77D-01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00014 0.00175 0.00254 0.00329 0.00778 Eigenvalues --- 0.01144 0.01415 0.01583 0.01634 0.01763 Eigenvalues --- 0.01816 0.01920 0.01946 0.02014 0.02082 Eigenvalues --- 0.02102 0.02148 0.02160 0.02172 0.02193 Eigenvalues --- 0.02206 0.02221 0.02242 0.02285 0.02319 Eigenvalues --- 0.02447 0.02537 0.02580 0.02637 0.02803 Eigenvalues --- 0.02953 0.03298 0.04271 0.05186 0.05711 Eigenvalues --- 0.05800 0.05929 0.06702 0.06751 0.07431 Eigenvalues --- 0.08056 0.08477 0.09144 0.10232 0.12385 Eigenvalues --- 0.13186 0.14366 0.15228 0.15897 0.15970 Eigenvalues --- 0.15998 0.16009 0.16029 0.16048 0.16193 Eigenvalues --- 0.16430 0.16942 0.18116 0.19689 0.20714 Eigenvalues --- 0.21980 0.22130 0.22805 0.23009 0.23860 Eigenvalues --- 0.24000 0.24110 0.24639 0.24758 0.25137 Eigenvalues --- 0.25382 0.26037 0.27732 0.28856 0.29127 Eigenvalues --- 0.29826 0.30342 0.30829 0.32265 0.32526 Eigenvalues --- 0.33329 0.34330 0.34401 0.34817 0.34996 Eigenvalues --- 0.35060 0.35288 0.35350 0.35396 0.35434 Eigenvalues --- 0.35485 0.35605 0.35673 0.35863 0.35974 Eigenvalues --- 0.36300 0.36463 0.38613 0.39917 0.42127 Eigenvalues --- 0.42502 0.43720 0.45762 0.45919 0.46431 Eigenvalues --- 0.46970 0.47126 0.48059 0.49452 0.50147 Eigenvalues --- 0.51012 0.51900 0.52372 0.52629 0.53714 Eigenvalues --- 0.55241 0.56092 0.56778 0.58941 0.61290 Eigenvalues --- 0.64594 0.67421 1.29786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.06653393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75531 0.24469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 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0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.596584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645126 5.301634 7.296124 2 9 0 -1.111897 7.922437 3.842342 3 9 0 3.888867 9.620134 3.882929 4 8 0 3.114659 5.624678 4.903593 5 1 0 3.256943 5.387652 3.965542 6 7 0 5.257041 7.456359 0.950439 7 7 0 4.349940 6.052629 2.458210 8 7 0 4.951455 7.088104 3.082310 9 7 0 2.054008 7.542733 8.479281 10 7 0 -0.390242 9.412808 15.447057 11 6 0 4.556449 6.319423 1.181182 12 6 0 5.483791 7.914206 2.169966 13 6 0 4.939325 7.173489 4.534685 14 6 0 3.539417 6.927122 5.063153 15 6 0 2.419429 8.005659 4.927144 16 6 0 1.063420 7.509856 4.594779 17 6 0 0.117160 8.360922 4.154748 18 6 0 0.345960 9.792217 4.256783 19 6 0 1.633677 10.180325 4.202850 20 6 0 2.659091 9.344710 4.365088 21 6 0 3.075025 7.578006 6.296463 22 6 0 2.295496 6.918089 7.364548 23 6 0 1.007634 5.523146 8.871722 24 6 0 1.323205 6.765206 9.351005 25 6 0 0.953170 7.318327 10.667593 26 6 0 0.298676 6.535020 11.627815 27 6 0 -0.050083 7.068836 12.858015 28 6 0 0.258085 8.404364 13.144475 29 6 0 0.915063 9.196537 12.196803 30 6 0 1.258148 8.652005 10.968331 31 6 0 -0.101067 8.962919 14.419922 32 1 0 4.188670 5.671994 0.398409 33 1 0 6.011362 8.818164 2.437785 34 1 0 0.834132 6.459056 4.721740 35 1 0 -0.485226 10.428292 4.556026 36 1 0 3.702329 8.371883 6.689603 37 1 0 0.442970 4.734769 9.347406 38 1 0 0.061734 5.497252 11.420445 39 1 0 -0.556083 6.459196 13.597950 40 1 0 1.151482 10.229664 12.425498 41 1 0 1.766439 9.256080 10.226417 42 1 0 5.325802 8.148494 4.820416 43 1 0 5.584419 6.391605 4.944403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137936 0.000000 3 F 5.944217 5.281237 0.000000 4 O 2.826321 4.926430 4.195809 0.000000 5 H 3.701099 5.052432 4.280193 0.977940 0.000000 6 N 7.612916 7.010257 3.892726 4.855129 4.167828 7 N 5.593338 5.936637 3.869044 2.772898 1.977091 8 N 5.646195 6.167495 2.860289 2.971953 2.557931 9 N 2.567014 5.627462 5.367379 4.193978 5.144440 10 N 9.353191 11.722261 12.332186 11.738777 12.701537 11 C 6.848665 6.463866 4.317383 4.051885 3.210852 12 C 6.916529 6.804410 2.896241 4.281055 3.816598 13 C 4.688404 6.136574 2.741225 2.421634 2.518640 14 C 3.349136 4.910779 2.960972 1.379217 1.911678 15 C 3.677413 3.695130 2.419950 2.480518 2.912056 16 C 3.537215 2.338458 3.597660 2.803006 3.116285 17 C 4.643508 1.341807 3.985634 4.127081 4.328322 18 C 5.575909 2.406903 3.566732 5.045041 5.287612 19 C 5.776686 3.572983 2.345644 4.841308 5.065671 20 C 5.095641 4.064046 1.349328 3.786313 4.021862 21 C 2.868065 4.865352 3.264625 2.399405 3.203738 22 C 1.743728 5.002496 4.686315 2.898316 3.849657 23 C 1.714051 5.961851 7.069290 4.493986 5.398921 24 C 2.543267 6.133047 6.680800 4.928446 5.885593 25 C 3.989067 7.156361 7.742628 6.384683 7.345227 26 C 4.700820 8.032947 9.076930 7.346676 8.293264 27 C 6.077118 9.118028 10.128012 8.681821 9.635293 28 C 6.764172 9.414817 10.021822 9.154169 10.116645 29 C 6.302373 8.690738 8.839879 8.413520 9.367266 30 C 4.985964 7.545138 7.619769 7.027972 7.980616 31 C 8.197725 10.676590 11.286263 10.585144 11.547850 32 H 7.361064 6.709782 5.274426 4.631676 3.697756 33 H 7.418454 7.315458 2.690089 4.966835 4.657175 34 H 2.936800 2.588793 4.475201 2.435171 2.754951 35 H 6.191055 2.679808 4.498764 6.012876 6.305597 36 H 3.745180 5.611209 3.077393 3.329012 4.065036 37 H 2.444232 6.548631 8.099476 5.260925 6.108122 38 H 4.422151 8.042797 9.405278 7.197635 8.111532 39 H 6.774827 9.880379 11.141398 9.474313 10.414925 40 H 7.130191 9.171518 8.991123 9.035431 9.972407 41 H 4.923309 7.128804 6.699036 6.583102 7.508988 42 H 5.270779 6.515496 2.260395 3.356444 3.554327 43 H 4.715576 6.956912 3.798028 2.586418 2.717212 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614001 6.142408 0.000000 10 N 15.680288 14.229205 13.668392 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811590 15.412786 12 C 1.322227 2.198674 1.340968 7.190887 14.595589 13 C 3.609401 2.432170 1.454933 4.901146 12.349036 14 C 4.488289 2.864859 2.437931 3.775625 11.377447 15 C 4.916091 3.692808 3.264425 3.600765 10.979203 16 C 5.556126 4.182064 4.193120 4.008953 11.113339 17 C 6.124068 5.111055 5.112788 4.808576 11.352541 18 C 6.364500 5.766389 5.468290 5.080068 11.220882 19 C 5.579152 5.240203 4.671733 5.041967 11.450656 20 C 4.687755 4.163287 3.463051 4.532089 11.494046 21 C 5.775462 4.322543 3.753901 2.410065 9.955297 22 C 7.085286 5.389055 5.041883 1.300433 8.874895 23 C 9.194645 7.251517 7.177751 2.308167 7.766502 24 C 9.301734 7.561714 7.250172 1.377869 6.863494 25 C 10.628520 8.974074 8.577634 2.459860 5.388403 26 C 11.808497 10.036289 9.745764 3.742986 4.831447 27 C 13.042473 11.337938 10.980900 4.881095 3.508996 28 C 13.212978 11.682046 11.180672 5.072651 2.595991 29 C 12.180382 10.794570 10.188814 4.225191 3.509237 30 C 10.852598 9.420090 8.847351 2.838882 4.832701 31 C 14.574156 13.090601 12.553261 6.477075 1.158028 32 H 2.151770 2.100874 3.128983 8.564866 16.168548 33 H 2.153070 3.226287 2.128831 7.333965 14.511213 34 H 5.897410 4.201150 4.476135 4.096531 11.191790 35 H 7.403126 6.850262 6.548755 5.492367 10.938684 36 H 6.016088 4.868576 4.027526 2.570486 9.722431 37 H 10.054421 8.028835 8.069452 3.351677 7.732014 38 H 11.851175 9.950820 9.796157 4.099219 5.634666 39 H 13.955152 12.179005 11.887270 5.846999 3.488627 40 H 12.498952 11.270518 10.564296 4.858681 3.489124 41 H 10.073086 8.790997 8.116817 2.463887 5.650745 42 H 3.931984 3.305295 2.070163 4.945591 12.132483 43 H 4.146399 2.796427 2.086419 5.126817 12.455119 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537124 0.000000 14 C 4.058738 3.622907 1.516482 0.000000 15 C 4.630602 4.123191 2.682611 1.560805 0.000000 16 C 5.027030 5.057954 3.890937 2.586410 1.481570 17 C 5.719886 5.739306 4.980725 3.820056 2.454232 18 C 6.264810 5.854830 5.294711 4.365452 2.817880 19 C 5.707858 4.908287 4.480902 3.867208 2.423052 20 C 4.784306 3.852769 3.153162 2.665895 1.471870 21 C 5.472180 4.789902 2.596750 1.469817 1.577253 22 C 6.610924 6.175852 3.881132 2.616073 2.671910 23 C 8.507206 8.406347 6.082081 4.783959 4.869880 24 C 8.797647 8.378424 6.036551 4.829439 4.723450 25 C 10.196736 9.648381 7.315939 6.184776 5.964486 26 C 11.283052 10.873751 8.500338 7.331503 7.180485 27 C 12.574982 12.065355 9.704791 8.582800 8.359118 28 C 12.881898 12.165036 9.877122 8.846307 8.506169 29 C 11.953300 11.093021 8.887939 7.932619 7.518594 30 C 10.588107 9.788341 7.558364 6.561290 6.185651 31 C 14.280923 13.503772 11.239463 10.244351 9.868237 32 H 1.080351 3.137398 4.463939 4.874086 5.393111 33 H 3.152702 1.080370 2.872492 4.071745 4.445115 34 H 5.139133 5.499848 4.171092 2.766625 2.224262 35 H 7.327405 6.902396 6.326132 5.358462 3.800513 36 H 5.940102 4.879569 2.758619 2.181562 2.210478 37 H 9.280035 9.329219 7.023307 5.722693 5.843272 38 H 11.212535 10.991439 8.603160 7.386066 7.349408 39 H 13.428836 13.007534 10.623205 9.478124 9.296671 40 H 12.382181 11.371287 9.271078 8.415054 7.923333 41 H 9.910822 8.973613 6.841067 5.935216 5.483817 42 H 4.145049 2.665471 1.087033 2.177577 2.911836 43 H 3.901765 3.166376 1.093324 2.117289 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453053 0.000000 19 C 2.758661 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734818 4.063351 3.637687 2.650369 22 C 3.088660 4.138808 4.660419 4.590917 3.875235 23 C 4.716182 5.576358 6.321427 6.624169 6.135259 24 C 4.821170 5.567939 6.005739 6.185704 5.770424 25 C 6.076834 6.648539 6.898356 7.102607 6.836516 26 C 7.141340 7.695038 8.058764 8.378579 8.137144 27 C 8.349578 8.800245 9.030772 9.350310 9.200491 28 C 8.634003 8.990937 8.995829 9.219488 9.150230 29 C 7.788304 8.124627 7.982646 8.086256 8.024921 30 C 6.478008 6.914586 6.868555 6.946116 6.785668 31 C 10.000043 10.285127 10.206712 10.434557 10.433788 32 H 5.545669 6.157727 6.828595 6.428593 5.618095 33 H 5.553956 6.156188 6.029454 4.912745 3.902496 34 H 1.082992 2.110124 3.400655 3.841401 3.432881 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390792 4.381915 3.705904 2.727290 37 H 5.538369 6.341833 7.176464 7.585402 7.140465 38 H 7.186353 7.809869 8.357366 8.746192 8.445547 39 H 9.207810 9.656287 9.958921 10.339717 10.193589 40 H 8.290071 8.542091 8.219984 8.236922 8.247802 41 H 5.937919 6.355045 6.159687 6.095508 5.929575 42 H 4.315863 5.255301 5.274309 4.259285 2.957973 43 H 4.670349 5.864528 6.283187 5.523827 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100758 4.723291 3.020357 2.507291 1.401413 27 C 7.285569 5.975169 4.404367 3.778523 2.422130 28 C 7.450724 6.306157 5.207653 4.267521 2.792412 29 C 6.488381 5.517936 4.955656 3.765172 2.422314 30 C 5.126487 4.131563 3.774690 2.485958 1.400768 31 C 8.831542 7.726782 6.621463 5.705473 4.230375 32 H 6.297629 7.325568 9.051971 9.463349 10.891970 33 H 5.004944 6.456852 8.791472 8.601515 9.775712 34 H 2.958615 3.054624 4.257744 4.665085 6.008801 35 H 4.881459 5.285994 6.701815 6.299242 7.006577 36 H 1.085500 2.132662 4.487574 3.914677 4.948965 37 H 4.931527 3.482882 1.080120 2.213029 2.945840 38 H 6.297988 4.843426 2.718711 2.735252 2.162814 39 H 8.230941 6.870036 5.065435 4.654236 3.406309 40 H 6.949559 6.155364 5.899264 4.635134 3.406675 41 H 4.469101 3.733149 4.042991 2.677174 2.147307 42 H 2.751394 4.143580 6.477044 6.201653 7.348371 43 H 3.087503 4.117196 6.093030 6.141308 7.420390 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915386 13.234802 13.615342 12.741311 11.366252 33 H 11.059122 12.181234 12.161605 11.016073 9.766825 34 H 6.927219 8.206865 8.663632 7.960963 6.633907 35 H 8.110627 8.966511 8.854957 7.865082 6.878387 36 H 6.272547 7.336745 7.316368 6.227211 4.935585 37 H 2.908950 4.244449 5.283734 5.315008 4.317019 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874158 3.393466 2.147279 1.083375 42 H 8.614869 9.729789 9.748701 8.658181 7.388923 43 H 8.522185 9.738147 9.983096 9.070162 7.753305 31 32 33 34 35 31 C 0.000000 32 H 15.027803 0.000000 33 H 13.451928 4.168891 0.000000 34 H 10.059755 5.528434 6.130706 0.000000 35 H 9.979547 7.858336 7.020336 4.186048 0.000000 36 H 8.635565 6.863312 4.858885 3.969628 5.129970 37 H 6.625983 9.746446 9.768519 4.952066 7.499005 38 H 4.586307 11.770617 11.274516 6.811338 8.469627 39 H 2.674192 14.048496 13.162270 8.984420 9.874975 40 H 2.674183 13.215435 11.196659 8.582895 8.040327 41 H 4.599892 10.737906 8.881100 6.244519 6.212682 42 H 11.057338 5.194253 2.568147 4.799899 6.247833 43 H 11.345566 4.809576 3.514769 4.755981 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625579 2.241476 0.000000 39 H 8.337727 4.694559 2.459382 0.000000 40 H 6.546652 6.338021 4.959174 4.301959 0.000000 41 H 4.127775 4.792336 4.296570 4.958215 2.482336 42 H 2.485845 7.482593 8.848722 10.700252 8.921518 43 H 3.241834 6.968934 8.557981 10.611042 9.505177 41 42 43 41 H 0.000000 42 H 6.566632 0.000000 43 H 7.119119 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277579 0.0637770 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3789680522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000041 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3433 2660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3226 239. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000000200 -0.000001113 2 9 0.000000236 0.000001509 -0.000000053 3 9 0.000000298 0.000001309 0.000000983 4 8 0.000000044 0.000000865 -0.000000730 5 1 0.000000142 0.000001290 -0.000000902 6 7 0.000000447 0.000002623 0.000000088 7 7 0.000000248 0.000001820 -0.000000566 8 7 0.000000266 0.000001667 0.000000034 9 7 -0.000000057 -0.000000702 -0.000000011 10 7 -0.000000424 -0.000003710 0.000000715 11 6 0.000000351 0.000002532 -0.000000318 12 6 0.000000168 0.000001944 0.000000119 13 6 0.000000100 0.000000939 -0.000000053 14 6 0.000000047 0.000000821 -0.000000237 15 6 0.000000219 0.000000745 0.000000252 16 6 0.000000100 0.000001127 -0.000000086 17 6 0.000000161 0.000001135 0.000000221 18 6 0.000000228 0.000001406 0.000000846 19 6 0.000000148 0.000001205 0.000001070 20 6 0.000000231 0.000001115 0.000000971 21 6 -0.000000040 0.000000238 -0.000000080 22 6 -0.000000050 -0.000000168 -0.000000246 23 6 -0.000000189 -0.000000810 -0.000001076 24 6 -0.000000144 -0.000001063 -0.000000359 25 6 -0.000000254 -0.000001655 -0.000000207 26 6 -0.000000312 -0.000002041 -0.000000578 27 6 -0.000000387 -0.000002588 -0.000000354 28 6 -0.000000346 -0.000002682 0.000000291 29 6 -0.000000233 -0.000002331 0.000000619 30 6 -0.000000240 -0.000001707 0.000000430 31 6 -0.000000451 -0.000003313 0.000000394 32 1 0.000000361 0.000002828 -0.000000709 33 1 0.000000289 0.000001860 0.000000794 34 1 0.000000116 0.000001061 -0.000000603 35 1 0.000000249 0.000001092 0.000001122 36 1 0.000000037 0.000000021 0.000000458 37 1 -0.000000233 -0.000001002 -0.000001362 38 1 -0.000000353 -0.000001938 -0.000001069 39 1 -0.000000450 -0.000002886 -0.000000679 40 1 -0.000000227 -0.000002435 0.000001127 41 1 -0.000000137 -0.000001497 0.000000734 42 1 0.000000126 0.000000814 0.000000452 43 1 0.000000075 0.000000761 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000050 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 31 57 58 59 60 88 DE= 6.82D-12 DEPred=-2.60D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 0.00186 0.00274 0.00320 0.00811 Eigenvalues --- 0.01202 0.01426 0.01587 0.01643 0.01764 Eigenvalues --- 0.01816 0.01922 0.01944 0.02026 0.02082 Eigenvalues --- 0.02102 0.02149 0.02169 0.02172 0.02193 Eigenvalues --- 0.02206 0.02223 0.02251 0.02290 0.02317 Eigenvalues --- 0.02467 0.02537 0.02585 0.02637 0.02833 Eigenvalues --- 0.02956 0.03339 0.04251 0.05184 0.05733 Eigenvalues --- 0.05799 0.05943 0.06716 0.06751 0.07437 Eigenvalues --- 0.08066 0.08462 0.09149 0.10346 0.12403 Eigenvalues --- 0.13188 0.14285 0.15251 0.15896 0.15970 Eigenvalues --- 0.16001 0.16010 0.16037 0.16044 0.16196 Eigenvalues --- 0.16429 0.16952 0.18105 0.19651 0.20723 Eigenvalues --- 0.21987 0.22182 0.22829 0.23086 0.23865 Eigenvalues --- 0.24034 0.24104 0.24656 0.24753 0.25134 Eigenvalues --- 0.25403 0.26029 0.27756 0.28790 0.29101 Eigenvalues --- 0.29769 0.30344 0.30675 0.32238 0.32518 Eigenvalues --- 0.33241 0.34253 0.34329 0.34800 0.34959 Eigenvalues --- 0.35029 0.35285 0.35352 0.35398 0.35435 Eigenvalues --- 0.35486 0.35601 0.35680 0.35864 0.35975 Eigenvalues --- 0.36304 0.36348 0.38602 0.39899 0.42118 Eigenvalues --- 0.42502 0.43578 0.45724 0.45883 0.46448 Eigenvalues --- 0.46963 0.47213 0.48101 0.49414 0.50102 Eigenvalues --- 0.50984 0.51866 0.52406 0.52629 0.53732 Eigenvalues --- 0.55162 0.56156 0.56758 0.58964 0.61316 Eigenvalues --- 0.64589 0.67352 1.29771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.35515532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41703833D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00015212 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 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 -0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 0.00000 0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54360 -0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 0.00000 0.00000 -0.00000 -0.00000 2.51841 R32 2.79268 -0.00000 0.00000 0.00000 0.00000 2.79268 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58555 0.00000 0.00000 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000873 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-4.483834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645182 5.301629 7.296139 2 9 0 -1.111926 7.922307 3.842352 3 9 0 3.888781 9.620160 3.882884 4 8 0 3.114712 5.624692 4.903609 5 1 0 3.257019 5.387651 3.965565 6 7 0 5.257029 7.456372 0.950430 7 7 0 4.350015 6.052618 2.458231 8 7 0 4.951463 7.088146 3.082309 9 7 0 2.054005 7.542746 8.479278 10 7 0 -0.390201 9.412810 15.447071 11 6 0 4.556508 6.319397 1.181198 12 6 0 5.483747 7.914261 2.169947 13 6 0 4.939326 7.173560 4.534682 14 6 0 3.539427 6.927152 5.063153 15 6 0 2.419404 8.005650 4.927134 16 6 0 1.063408 7.509801 4.594778 17 6 0 0.117118 8.360834 4.154749 18 6 0 0.345872 9.792137 4.256776 19 6 0 1.633577 10.180283 4.202829 20 6 0 2.659020 9.344704 4.365064 21 6 0 3.075014 7.578033 6.296457 22 6 0 2.295508 6.918102 7.364549 23 6 0 1.007685 5.523137 8.871734 24 6 0 1.323219 6.765209 9.351008 25 6 0 0.953176 7.318333 10.667593 26 6 0 0.298435 6.535107 11.627714 27 6 0 -0.050315 7.068922 12.857916 28 6 0 0.258106 8.404369 13.144482 29 6 0 0.915322 9.196463 12.196910 30 6 0 1.258397 8.651932 10.968434 31 6 0 -0.101036 8.962923 14.419933 32 1 0 4.188771 5.671927 0.398439 33 1 0 6.011260 8.818260 2.437747 34 1 0 0.834157 6.458994 4.721743 35 1 0 -0.485330 10.428187 4.556025 36 1 0 3.702294 8.371933 6.689589 37 1 0 0.443063 4.734737 9.347430 38 1 0 0.061272 5.497407 11.420258 39 1 0 -0.556509 6.459346 13.597771 40 1 0 1.151934 10.229528 12.425683 41 1 0 1.766872 9.255946 10.226597 42 1 0 5.325765 8.148585 4.820395 43 1 0 5.584450 6.391709 4.944416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137922 0.000000 3 F 5.944220 5.281233 0.000000 4 O 2.826321 4.926436 4.195811 0.000000 5 H 3.701100 5.052460 4.280198 0.977940 0.000000 6 N 7.612908 7.010270 3.892732 4.855121 4.167815 7 N 5.593341 5.936694 3.869073 2.772899 1.977088 8 N 5.646194 6.167510 2.860298 2.971950 2.557922 9 N 2.567014 5.627457 5.367391 4.193977 5.144442 10 N 9.353197 11.722286 12.332197 11.738776 12.701540 11 C 6.848662 6.463916 4.317407 4.051880 3.210844 12 C 6.916522 6.804403 2.896232 4.281047 3.816585 13 C 4.688407 6.136579 2.741229 2.421635 2.518635 14 C 3.349136 4.910781 2.960975 1.379217 1.911679 15 C 3.677408 3.695131 2.419952 2.480518 2.912067 16 C 3.537207 2.338458 3.597657 2.803009 3.116306 17 C 4.643494 1.341807 3.985631 4.127086 4.328347 18 C 5.575894 2.406904 3.566732 5.045044 5.287635 19 C 5.776674 3.572981 2.345644 4.841308 5.065687 20 C 5.095637 4.064046 1.349328 3.786314 4.021874 21 C 2.868065 4.865349 3.264633 2.399405 3.203741 22 C 1.743728 5.002490 4.686323 2.898315 3.849659 23 C 1.714051 5.961833 7.069295 4.493985 5.398923 24 C 2.543268 6.133033 6.680810 4.928446 5.885596 25 C 3.989069 7.156350 7.742639 6.384683 7.345231 26 C 4.700823 8.032764 9.076922 7.346691 8.293275 27 C 6.077121 9.117877 10.128005 8.681832 9.635302 28 C 6.764177 9.414828 10.021833 9.154168 10.116649 29 C 6.302379 8.690906 8.839909 8.413507 9.367264 30 C 4.985969 7.545318 7.619803 7.027958 7.980614 31 C 8.197730 10.676610 11.286274 10.585143 11.547853 32 H 7.361062 6.709854 5.274457 4.631672 3.697751 33 H 7.418443 7.315424 2.690053 4.966824 4.657161 34 H 2.936795 2.588794 4.475196 2.435173 2.754967 35 H 6.191034 2.679811 4.498764 6.012877 6.305619 36 H 3.745181 5.611206 3.077407 3.329011 4.065036 37 H 2.444228 6.548624 8.099481 5.260920 6.108119 38 H 4.422155 8.042462 9.405260 7.197667 8.111553 39 H 6.774829 9.880128 11.141381 9.474332 10.414937 40 H 7.130197 9.171800 8.991166 9.035409 9.972400 41 H 4.923314 7.129141 6.699092 6.583076 7.508980 42 H 5.270784 6.515492 2.260394 3.356445 3.554322 43 H 4.715582 6.956920 3.798031 2.586424 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614011 6.142410 0.000000 10 N 15.680288 14.229213 13.668386 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412795 12 C 1.322227 2.198674 1.340968 7.190884 14.595579 13 C 3.609402 2.432169 1.454933 4.901144 12.349021 14 C 4.488287 2.864870 2.437931 3.775625 11.377444 15 C 4.916095 3.692840 3.264432 3.600767 10.979210 16 C 5.556130 4.182105 4.193129 4.008954 11.113356 17 C 6.124083 5.111111 5.112803 4.808570 11.352557 18 C 6.364525 5.766448 5.468309 5.080059 11.220891 19 C 5.579175 5.240255 4.671749 5.041961 11.450662 20 C 4.687769 4.163329 3.463064 4.532091 11.494053 21 C 5.775464 4.322556 3.753904 2.410065 9.955293 22 C 7.085285 5.389064 5.041884 1.300433 8.874895 23 C 9.194639 7.251521 7.177750 2.308166 7.766511 24 C 9.301734 7.561722 7.250174 1.377870 6.863497 25 C 10.628521 8.974084 8.577635 2.459860 5.388404 26 C 11.808504 10.036310 9.745793 3.742995 4.831447 27 C 13.042479 11.337955 10.980922 4.881101 3.508996 28 C 13.212979 11.682055 11.180669 5.072650 2.595991 29 C 12.180379 10.794569 10.188787 4.225182 3.509237 30 C 10.852595 9.420089 8.847323 2.838870 4.832701 31 C 14.574157 13.090608 12.553256 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564879 16.168566 33 H 2.153071 3.226286 2.128831 7.333955 14.511192 34 H 5.897403 4.201177 4.476136 4.096537 11.191816 35 H 7.403153 6.850322 6.548773 5.492350 10.938689 36 H 6.016095 4.868589 4.027531 2.570485 9.722419 37 H 10.054411 8.028832 8.069446 3.351677 7.732032 38 H 11.851191 9.950854 9.796214 4.099239 5.634664 39 H 13.955161 12.179029 11.887308 5.847009 3.488628 40 H 12.498945 11.270510 10.564248 4.858667 3.489125 41 H 10.073080 8.790987 8.116762 2.463864 5.650745 42 H 3.931986 3.305296 2.070163 4.945592 12.132467 43 H 4.146401 2.796413 2.086418 5.126809 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622900 1.516482 0.000000 15 C 4.630626 4.123181 2.682610 1.560804 0.000000 16 C 5.027060 5.057943 3.890939 2.586411 1.481571 17 C 5.719935 5.739301 4.980729 3.820058 2.454232 18 C 6.264867 5.854829 5.294714 4.365453 2.817881 19 C 5.707909 4.908286 4.480902 3.867206 2.423050 20 C 4.784344 3.852764 3.153162 2.665896 1.471870 21 C 5.472190 4.789898 2.596749 1.469818 1.577252 22 C 6.610930 6.175847 3.881131 2.616073 2.671910 23 C 8.507205 8.406341 6.082082 4.783960 4.869877 24 C 8.797653 8.378421 6.036553 4.829441 4.723449 25 C 10.196743 9.648378 7.315938 6.184777 5.964487 26 C 11.283059 10.873770 8.500388 7.331520 7.180444 27 C 12.574990 12.065369 9.704829 8.582813 8.359084 28 C 12.881907 12.165030 9.877113 8.846305 8.506174 29 C 11.953311 11.092994 8.887883 7.932602 7.518639 30 C 10.588118 9.788315 7.558305 6.561273 6.185703 31 C 14.280933 13.503764 11.239450 10.244348 9.868243 32 H 1.080351 3.137398 4.463938 4.874094 5.393143 33 H 3.152702 1.080370 2.872493 4.071733 4.445088 34 H 5.139148 5.499832 4.171092 2.766626 2.224262 35 H 7.327465 6.902396 6.326132 5.358460 3.800512 36 H 5.940114 4.879570 2.758618 2.181562 2.210479 37 H 9.280028 9.329209 7.023303 5.722690 5.843271 38 H 11.212545 10.991482 8.603258 7.386103 7.349335 39 H 13.428842 13.007560 10.623271 9.478145 9.296616 40 H 12.382193 11.371244 9.270986 8.415026 7.923406 41 H 9.910834 8.973566 6.840957 5.935182 5.483917 42 H 4.145050 2.665472 1.087033 2.177576 2.911830 43 H 3.901757 3.166384 1.093324 2.117290 3.552832 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758658 2.369041 1.346014 0.000000 20 C 2.442460 2.733769 2.358511 1.332683 0.000000 21 C 2.635702 3.734814 4.063345 3.637681 2.650368 22 C 3.088659 4.138801 4.660409 4.590910 3.875235 23 C 4.716174 5.576341 6.321408 6.624155 6.135255 24 C 4.821166 5.567926 6.005722 6.185693 5.770423 25 C 6.076833 6.648529 6.898341 7.102597 6.836516 26 C 7.141247 7.694892 8.058612 8.378474 8.137092 27 C 8.349504 8.800125 9.030641 9.350219 9.200446 28 C 8.634014 8.990944 8.995828 9.219487 9.150234 29 C 7.788399 8.124762 7.982783 8.086354 8.024977 30 C 6.478115 6.914735 6.868706 6.946224 6.785732 31 C 10.000058 10.285140 10.206717 10.434561 10.433793 32 H 5.545713 6.157795 6.828672 6.428660 5.618144 33 H 5.553925 6.156155 6.029421 4.912711 3.902462 34 H 1.082992 2.110124 3.400656 3.841398 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331267 36 H 3.477819 4.390788 4.381909 3.705899 2.727291 37 H 5.538367 6.341826 7.176455 7.585395 7.140464 38 H 7.186180 7.809606 8.357104 8.746014 8.445457 39 H 9.207685 9.656091 9.958714 10.339574 10.193516 40 H 8.290225 8.542319 8.220225 8.237095 8.247896 41 H 5.938120 6.355332 6.159992 6.095732 5.929702 42 H 4.315859 5.255296 5.274302 4.259276 2.957965 43 H 4.670353 5.864533 6.283189 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475221 0.000000 26 C 6.100770 4.723300 3.020355 2.507294 1.401414 27 C 7.285577 5.975175 4.404368 3.778525 2.422130 28 C 7.450722 6.306158 5.207661 4.267524 2.792414 29 C 6.488369 5.517930 4.955668 3.765174 2.422315 30 C 5.126473 4.131556 3.774700 2.485959 1.400768 31 C 8.831539 7.726782 6.621472 5.705475 4.230377 32 H 6.297643 7.325577 9.051972 9.463358 10.891981 33 H 5.004932 6.456841 8.791462 8.601507 9.775703 34 H 2.958617 3.054628 4.257742 4.665087 6.008807 35 H 4.881448 5.285979 6.701788 6.299216 7.006552 36 H 1.085500 2.132661 4.487574 3.914678 4.948963 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298014 4.843445 2.718700 2.735257 2.162815 39 H 8.230954 6.870044 5.065432 4.654238 3.406310 40 H 6.949538 6.155354 5.899278 4.635135 3.406676 41 H 4.469075 3.733135 4.043004 2.677173 2.147306 42 H 2.751394 4.143581 6.477048 6.201657 7.348373 43 H 3.087498 4.117192 6.093031 6.141306 7.420383 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915386 13.234804 13.615358 12.741339 11.366279 33 H 11.059143 12.181248 12.161590 11.016028 9.766780 34 H 6.927137 8.206803 8.663651 7.961058 6.634011 35 H 8.110434 8.966343 8.854950 7.865246 6.878565 36 H 6.272580 7.336769 7.316360 6.227169 4.935539 37 H 2.908943 4.244450 5.283750 5.315032 4.317041 38 H 1.084485 2.132833 3.385576 3.874997 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874885 40 H 3.874785 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614926 9.729834 9.748693 8.658119 7.388858 43 H 8.522264 9.738207 9.983077 9.070064 7.753201 31 32 33 34 35 31 C 0.000000 32 H 15.027820 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059778 5.528460 6.130675 0.000000 35 H 9.979547 7.858419 7.020303 4.186049 0.000000 36 H 8.635554 6.863327 4.858878 3.969630 5.129958 37 H 6.626001 9.746440 9.768506 4.952070 7.498990 38 H 4.586305 11.770607 11.274570 6.811175 8.469301 39 H 2.674192 14.048490 13.162302 8.984310 9.874712 40 H 2.674183 13.215472 11.196589 8.583042 8.040624 41 H 4.599892 10.737946 8.881024 6.244703 6.213047 42 H 11.057325 5.194255 2.568147 4.799896 6.247824 43 H 11.345541 4.809565 3.514784 4.755985 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625645 2.241438 0.000000 39 H 8.337767 4.694552 2.459378 0.000000 40 H 6.546585 6.338050 4.959173 4.301958 0.000000 41 H 4.127682 4.792363 4.296571 4.958214 2.482336 42 H 2.485846 7.482592 8.848832 10.700327 8.921412 43 H 3.241825 6.968928 8.558142 10.611150 9.505020 41 42 43 41 H 0.000000 42 H 6.566505 0.000000 43 H 7.118932 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277566 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3780234999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000163 -0.000128 0.000085 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2260 208. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 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 -0.000000032 -0.000000090 -0.000001080 2 9 0.000000256 0.000001508 -0.000000029 3 9 0.000000367 0.000001320 0.000000995 4 8 0.000000101 0.000000772 -0.000000664 5 1 0.000000084 0.000001270 -0.000001045 6 7 0.000000327 0.000002500 0.000000291 7 7 0.000000150 0.000001875 -0.000000560 8 7 0.000000219 0.000001562 0.000000058 9 7 -0.000000055 -0.000000679 -0.000000043 10 7 -0.000000466 -0.000003765 0.000000588 11 6 0.000000401 0.000002581 -0.000000505 12 6 0.000000305 0.000002077 0.000000161 13 6 0.000000202 0.000000937 -0.000000011 14 6 -0.000000103 0.000000901 -0.000000100 15 6 0.000000024 0.000000977 0.000000073 16 6 0.000000307 0.000001023 -0.000000099 17 6 0.000000085 0.000001273 0.000000165 18 6 0.000000289 0.000001207 0.000000905 19 6 0.000000325 0.000001263 0.000001176 20 6 0.000000012 0.000000975 0.000000751 21 6 0.000000165 0.000000200 0.000000131 22 6 -0.000000040 -0.000000211 -0.000000326 23 6 -0.000000220 -0.000000927 -0.000000868 24 6 -0.000000233 -0.000001033 -0.000000468 25 6 -0.000000271 -0.000001704 -0.000000171 26 6 -0.000000358 -0.000002044 -0.000000590 27 6 -0.000000390 -0.000002700 -0.000000475 28 6 -0.000000357 -0.000002722 0.000000274 29 6 -0.000000210 -0.000002300 0.000000474 30 6 -0.000000157 -0.000001719 0.000000478 31 6 -0.000000413 -0.000003168 0.000000645 32 1 0.000000328 0.000002825 -0.000000713 33 1 0.000000333 0.000001868 0.000000772 34 1 0.000000074 0.000001026 -0.000000562 35 1 0.000000192 0.000001145 0.000001083 36 1 0.000000004 0.000000051 0.000000442 37 1 -0.000000266 -0.000001063 -0.000001391 38 1 -0.000000305 -0.000001917 -0.000001064 39 1 -0.000000441 -0.000002885 -0.000000613 40 1 -0.000000281 -0.000002396 0.000001135 41 1 -0.000000163 -0.000001441 0.000000690 42 1 0.000000157 0.000000848 0.000000419 43 1 0.000000054 0.000000779 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003765 RMS 0.000001088 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 0.000000039 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 31 57 58 59 60 89 DE= -3.64D-11 DEPred=-4.48D-11 R= 8.11D-01 Trust test= 8.11D-01 RLast= 5.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00186 0.00274 0.00328 0.00812 Eigenvalues --- 0.01187 0.01416 0.01589 0.01644 0.01764 Eigenvalues --- 0.01817 0.01923 0.01944 0.02025 0.02083 Eigenvalues --- 0.02102 0.02149 0.02170 0.02174 0.02193 Eigenvalues --- 0.02206 0.02222 0.02246 0.02291 0.02316 Eigenvalues --- 0.02463 0.02538 0.02586 0.02635 0.02820 Eigenvalues --- 0.02952 0.03340 0.04275 0.05193 0.05738 Eigenvalues --- 0.05798 0.05940 0.06715 0.06756 0.07439 Eigenvalues --- 0.08129 0.08463 0.09139 0.10330 0.12400 Eigenvalues --- 0.13197 0.14327 0.15231 0.15900 0.15975 Eigenvalues --- 0.16000 0.16010 0.16035 0.16046 0.16198 Eigenvalues --- 0.16435 0.16946 0.18117 0.19740 0.20722 Eigenvalues --- 0.21985 0.22182 0.22819 0.23137 0.23858 Eigenvalues --- 0.24017 0.24103 0.24655 0.24761 0.25143 Eigenvalues --- 0.25399 0.26050 0.27766 0.28848 0.29123 Eigenvalues --- 0.29838 0.30458 0.30735 0.32247 0.32522 Eigenvalues --- 0.33338 0.34313 0.34345 0.34799 0.34989 Eigenvalues --- 0.35030 0.35288 0.35355 0.35398 0.35434 Eigenvalues --- 0.35483 0.35608 0.35684 0.35876 0.35975 Eigenvalues --- 0.36326 0.36431 0.38622 0.39896 0.42129 Eigenvalues --- 0.42503 0.43713 0.45785 0.45995 0.46447 Eigenvalues --- 0.46956 0.47253 0.48066 0.49454 0.50057 Eigenvalues --- 0.50896 0.51868 0.52432 0.52556 0.53636 Eigenvalues --- 0.55182 0.55870 0.56728 0.58972 0.61213 Eigenvalues --- 0.64595 0.67487 1.29794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.55803906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49063 0.50937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D110 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.766259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645120 5.301648 7.296119 2 9 0 -1.111914 7.922363 3.842313 3 9 0 3.888816 9.620151 3.882902 4 8 0 3.114682 5.624690 4.903605 5 1 0 3.256989 5.387651 3.965560 6 7 0 5.257053 7.456356 0.950445 7 7 0 4.350003 6.052612 2.458234 8 7 0 4.951466 7.088126 3.082320 9 7 0 2.053997 7.542745 8.479279 10 7 0 -0.390178 9.412790 15.447089 11 6 0 4.556510 6.319392 1.181203 12 6 0 5.483771 7.914235 2.169965 13 6 0 4.939321 7.173534 4.534694 14 6 0 3.539414 6.927144 5.063154 15 6 0 2.419407 8.005658 4.927129 16 6 0 1.063408 7.509827 4.594760 17 6 0 0.117133 8.360873 4.154723 18 6 0 0.345905 9.792173 4.256753 19 6 0 1.633616 10.180303 4.202820 20 6 0 2.659045 9.344709 4.365065 21 6 0 3.075002 7.578029 6.296456 22 6 0 2.295483 6.918105 7.364543 23 6 0 1.007632 5.523155 8.871719 24 6 0 1.323198 6.765215 9.351003 25 6 0 0.953170 7.318332 10.667596 26 6 0 0.298553 6.535064 11.627766 27 6 0 -0.050191 7.068874 12.857973 28 6 0 0.258116 8.404358 13.144492 29 6 0 0.915213 9.196492 12.196871 30 6 0 1.258281 8.651967 10.968391 31 6 0 -0.101019 8.962906 14.419947 32 1 0 4.188766 5.671933 0.398439 33 1 0 6.011300 8.818222 2.437773 34 1 0 0.834140 6.459023 4.721723 35 1 0 -0.485292 10.428234 4.555992 36 1 0 3.702289 8.371921 6.689594 37 1 0 0.442983 4.734769 9.347406 38 1 0 0.061492 5.497333 11.420348 39 1 0 -0.556287 6.459265 13.597867 40 1 0 1.151737 10.229586 12.425610 41 1 0 1.766664 9.256012 10.226517 42 1 0 5.325772 8.148552 4.820413 43 1 0 5.584430 6.391671 4.944429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137913 0.000000 3 F 5.944215 5.281234 0.000000 4 O 2.826322 4.926434 4.195811 0.000000 5 H 3.701100 5.052452 4.280198 0.977940 0.000000 6 N 7.612911 7.010264 3.892735 4.855123 4.167819 7 N 5.593342 5.936680 3.869070 2.772900 1.977090 8 N 5.646196 6.167504 2.860298 2.971952 2.557925 9 N 2.567014 5.627482 5.367389 4.193976 5.144442 10 N 9.353194 11.722333 12.332203 11.738774 12.701538 11 C 6.848664 6.463903 4.317406 4.051882 3.210848 12 C 6.916524 6.804401 2.896236 4.281049 3.816589 13 C 4.688410 6.136576 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960974 1.379217 1.911679 15 C 3.677404 3.695131 2.419951 2.480518 2.912065 16 C 3.537200 2.338458 3.597658 2.803008 3.116300 17 C 4.643487 1.341807 3.985632 4.127084 4.328340 18 C 5.575887 2.406904 3.566732 5.045043 5.287629 19 C 5.776669 3.572981 2.345644 4.841309 5.065684 20 C 5.095632 4.064046 1.349329 3.786314 4.021872 21 C 2.868065 4.865352 3.264629 2.399405 3.203740 22 C 1.743728 5.002498 4.686320 2.898315 3.849659 23 C 1.714051 5.961845 7.069293 4.493985 5.398923 24 C 2.543267 6.133061 6.680808 4.928445 5.885595 25 C 3.989068 7.156389 7.742639 6.384681 7.345229 26 C 4.700822 8.032888 9.076931 7.346681 8.293269 27 C 6.077119 9.117994 10.128015 8.681824 9.635297 28 C 6.764174 9.414873 10.021836 9.154166 10.116648 29 C 6.302376 8.690874 8.839904 8.413511 9.367266 30 C 4.985966 7.545273 7.619794 7.027963 7.980616 31 C 8.197728 10.676656 11.286279 10.585141 11.547852 32 H 7.361063 6.709837 5.274455 4.631674 3.697754 33 H 7.418447 7.315427 2.690060 4.966827 4.657165 34 H 2.936788 2.588793 4.475198 2.435172 2.754962 35 H 6.191028 2.679810 4.498764 6.012876 6.305613 36 H 3.745183 5.611208 3.077400 3.329011 4.065036 37 H 2.444230 6.548626 8.099477 5.260923 6.108121 38 H 4.422153 8.042653 9.405272 7.197648 8.111541 39 H 6.774828 9.880294 11.141395 9.474319 10.414930 40 H 7.130194 9.171717 8.991156 9.035419 9.972405 41 H 4.923312 7.129017 6.699073 6.583088 7.508986 42 H 5.270786 6.515492 2.260392 3.356445 3.554323 43 H 4.715587 6.956917 3.798029 2.586422 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614010 6.142407 0.000000 10 N 15.680292 14.229212 13.668384 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412798 12 C 1.322227 2.198675 1.340968 7.190883 14.595580 13 C 3.609402 2.432169 1.454933 4.901139 12.349016 14 C 4.488288 2.864868 2.437931 3.775624 11.377444 15 C 4.916095 3.692835 3.264430 3.600775 10.979223 16 C 5.556128 4.182096 4.193126 4.008969 11.113380 17 C 6.124077 5.111098 5.112798 4.808592 11.352596 18 C 6.364518 5.766436 5.468304 5.080082 11.220935 19 C 5.579170 5.240245 4.671745 5.041977 11.450694 20 C 4.687767 4.163321 3.463061 4.532098 11.494070 21 C 5.775464 4.322554 3.753903 2.410065 9.955295 22 C 7.085285 5.389063 5.041883 1.300433 8.874895 23 C 9.194641 7.251521 7.177750 2.308167 7.766506 24 C 9.301735 7.561721 7.250171 1.377869 6.863496 25 C 10.628522 8.974082 8.577632 2.459860 5.388404 26 C 11.808501 10.036301 9.745775 3.742990 4.831447 27 C 13.042477 11.337948 10.980907 4.881098 3.508996 28 C 13.212981 11.682053 11.180667 5.072650 2.595991 29 C 12.180384 10.794574 10.188797 4.225187 3.509237 30 C 10.852600 9.420094 8.847335 2.838876 4.832701 31 C 14.574160 13.090607 12.553254 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564879 16.168569 33 H 2.153070 3.226287 2.128831 7.333954 14.511194 34 H 5.897403 4.201171 4.476134 4.096551 11.191835 35 H 7.403145 6.850309 6.548768 5.492377 10.938746 36 H 6.016093 4.868586 4.027529 2.570481 9.722419 37 H 10.054415 8.028836 8.069449 3.351677 7.732023 38 H 11.851181 9.950837 9.796182 4.099229 5.634665 39 H 13.955156 12.179018 11.887284 5.847004 3.488628 40 H 12.498954 11.270519 10.564269 4.858674 3.489125 41 H 10.073088 8.790997 8.116787 2.463876 5.650745 42 H 3.931986 3.305296 2.070163 4.945586 12.132462 43 H 4.146400 2.796415 2.086418 5.126802 12.455078 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622902 1.516482 0.000000 15 C 4.630622 4.123183 2.682611 1.560804 0.000000 16 C 5.027054 5.057944 3.890938 2.586411 1.481571 17 C 5.719924 5.739299 4.980727 3.820057 2.454232 18 C 6.264854 5.854827 5.294713 4.365452 2.817881 19 C 5.707899 4.908285 4.480902 3.867207 2.423051 20 C 4.784338 3.852765 3.153162 2.665896 1.471870 21 C 5.472188 4.789899 2.596749 1.469817 1.577253 22 C 6.610930 6.175848 3.881130 2.616073 2.671912 23 C 8.507207 8.406342 6.082081 4.783960 4.869878 24 C 8.797653 8.378420 6.036547 4.829439 4.723456 25 C 10.196744 9.648376 7.315931 6.184776 5.964497 26 C 11.283058 10.873757 8.500356 7.331510 7.180473 27 C 12.574990 12.065358 9.704800 8.582805 8.359112 28 C 12.881908 12.165029 9.877107 8.846304 8.506186 29 C 11.953313 11.093005 8.887900 7.932609 7.518632 30 C 10.588119 9.788326 7.558325 6.561281 6.185691 31 C 14.280935 13.503764 11.239445 10.244348 9.868255 32 H 1.080351 3.137398 4.463938 4.874093 5.393139 33 H 3.152702 1.080370 2.872493 4.071735 4.445093 34 H 5.139145 5.499834 4.171092 2.766626 2.224262 35 H 7.327452 6.902394 6.326132 5.358461 3.800513 36 H 5.940112 4.879569 2.758618 2.181562 2.210479 37 H 9.280033 9.329213 7.023306 5.722692 5.843270 38 H 11.212540 10.991456 8.603203 7.386082 7.349377 39 H 13.428842 13.007543 10.623229 9.478132 9.296654 40 H 12.382196 11.371263 9.271020 8.415039 7.923387 41 H 9.910836 8.973588 6.841003 5.935199 5.483883 42 H 4.145050 2.665472 1.087033 2.177576 2.911832 43 H 3.901757 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063347 3.637683 2.650368 22 C 3.088663 4.138809 4.660416 4.590915 3.875236 23 C 4.716180 5.576351 6.321417 6.624161 6.135256 24 C 4.821181 5.567949 6.005745 6.185708 5.770430 25 C 6.076854 6.648561 6.898374 7.102620 6.836527 26 C 7.141312 7.694990 8.058712 8.378543 8.137128 27 C 8.349564 8.800217 9.030738 9.350287 9.200482 28 C 8.634037 8.990980 8.995869 9.219517 9.150249 29 C 7.788382 8.124737 7.982758 8.086337 8.024968 30 C 6.478088 6.914697 6.868668 6.946196 6.785717 31 C 10.000081 10.285177 10.206760 10.434592 10.433810 32 H 5.545705 6.157781 6.828656 6.428648 5.618136 33 H 5.553930 6.156158 6.029425 4.912716 3.902468 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381911 3.705901 2.727290 37 H 5.538367 6.341827 7.176455 7.585395 7.140462 38 H 7.186280 7.809755 8.357251 8.746113 8.445508 39 H 9.207769 9.656220 9.958847 10.339666 10.193565 40 H 8.290181 8.542253 8.220154 8.237045 8.247871 41 H 5.938048 6.355227 6.159879 6.095649 5.929657 42 H 4.315859 5.255297 5.274304 4.259278 2.957967 43 H 4.670352 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100763 4.723295 3.020356 2.507293 1.401413 27 C 7.285573 5.975172 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207657 4.267523 2.792413 29 C 6.488375 5.517933 4.955662 3.765173 2.422315 30 C 5.126480 4.131559 3.774695 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297641 7.325577 9.051974 9.463359 10.891983 33 H 5.004934 6.456842 8.791463 8.601506 9.775701 34 H 2.958618 3.054632 4.257748 4.665101 6.008826 35 H 4.881452 5.285988 6.701799 6.299244 7.006594 36 H 1.085500 2.132660 4.487574 3.914675 4.948960 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.298000 4.843435 2.718705 2.735254 2.162814 39 H 8.230947 6.870040 5.065434 4.654237 3.406310 40 H 6.949549 6.155360 5.899271 4.635135 3.406676 41 H 4.469089 3.733142 4.042997 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201651 7.348364 43 H 3.087499 4.117191 6.093030 6.141297 7.420371 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915391 13.234810 13.615360 12.741337 11.366277 33 H 11.059126 12.181234 12.161589 11.016043 9.766795 34 H 6.927198 8.206858 8.663670 7.961040 6.633986 35 H 8.110559 8.966465 8.855002 7.865217 6.878520 36 H 6.272560 7.336753 7.316358 6.227184 4.935556 37 H 2.908946 4.244449 5.283742 5.315019 4.317030 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614890 9.729802 9.748686 8.658138 7.388880 43 H 8.522210 9.738159 9.983064 9.070090 7.753233 31 32 33 34 35 31 C 0.000000 32 H 15.027823 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059797 5.528455 6.130679 0.000000 35 H 9.979602 7.858401 7.020307 4.186048 0.000000 36 H 8.635554 6.863324 4.858878 3.969631 5.129963 37 H 6.625991 9.746445 9.768509 4.952070 7.498992 38 H 4.586306 11.770615 11.274537 6.811271 8.469483 39 H 2.674192 14.048499 13.162279 8.984387 9.874879 40 H 2.674183 13.215468 11.196616 8.583000 8.040536 41 H 4.599892 10.737939 8.881055 6.244638 6.212911 42 H 11.057319 5.194255 2.568147 4.799896 6.247827 43 H 11.345529 4.809566 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625609 2.241457 0.000000 39 H 8.337743 4.694555 2.459381 0.000000 40 H 6.546612 6.338035 4.959174 4.301958 0.000000 41 H 4.127722 4.792349 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848771 10.700281 8.921451 43 H 3.241827 6.968932 8.558050 10.611078 9.505074 41 42 43 41 H 0.000000 42 H 6.566558 0.000000 43 H 7.119006 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277563 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3776721262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000106 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2423 2035. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1299. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000069 -0.000000132 -0.000001049 2 9 0.000000190 0.000001482 -0.000000050 3 9 0.000000204 0.000001288 0.000001016 4 8 0.000000087 0.000000807 -0.000000819 5 1 0.000000093 0.000001289 -0.000000917 6 7 0.000000342 0.000002554 0.000000212 7 7 0.000000202 0.000001885 -0.000000560 8 7 0.000000239 0.000001610 -0.000000056 9 7 -0.000000126 -0.000000683 -0.000000038 10 7 -0.000000469 -0.000003713 0.000000667 11 6 0.000000323 0.000002504 -0.000000464 12 6 0.000000302 0.000002032 0.000000300 13 6 0.000000171 0.000000960 -0.000000008 14 6 0.000000001 0.000000846 -0.000000180 15 6 0.000000076 0.000000940 0.000000105 16 6 0.000000200 0.000001066 -0.000000095 17 6 0.000000172 0.000001217 0.000000223 18 6 0.000000220 0.000001249 0.000000848 19 6 0.000000371 0.000001233 0.000001137 20 6 0.000000206 0.000001074 0.000000805 21 6 0.000000098 0.000000236 0.000000135 22 6 -0.000000047 -0.000000234 -0.000000326 23 6 -0.000000172 -0.000000854 -0.000000955 24 6 -0.000000194 -0.000001049 -0.000000407 25 6 -0.000000230 -0.000001633 -0.000000212 26 6 -0.000000321 -0.000002043 -0.000000567 27 6 -0.000000372 -0.000002583 -0.000000375 28 6 -0.000000353 -0.000002691 0.000000269 29 6 -0.000000281 -0.000002330 0.000000631 30 6 -0.000000213 -0.000001782 0.000000440 31 6 -0.000000387 -0.000003301 0.000000422 32 1 0.000000327 0.000002829 -0.000000725 33 1 0.000000312 0.000001853 0.000000783 34 1 0.000000086 0.000001024 -0.000000581 35 1 0.000000198 0.000001151 0.000001115 36 1 0.000000033 0.000000047 0.000000441 37 1 -0.000000249 -0.000001039 -0.000001379 38 1 -0.000000348 -0.000001934 -0.000001061 39 1 -0.000000449 -0.000002885 -0.000000668 40 1 -0.000000249 -0.000002428 0.000001118 41 1 -0.000000144 -0.000001458 0.000000714 42 1 0.000000156 0.000000833 0.000000434 43 1 0.000000067 0.000000765 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001087 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 0.000000016 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 31 57 58 59 60 90 DE= 4.00D-11 DEPred=-1.77D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00014 0.00186 0.00270 0.00322 0.00810 Eigenvalues --- 0.01195 0.01418 0.01588 0.01645 0.01765 Eigenvalues --- 0.01816 0.01919 0.01941 0.02025 0.02083 Eigenvalues --- 0.02102 0.02149 0.02169 0.02173 0.02193 Eigenvalues --- 0.02206 0.02223 0.02248 0.02292 0.02314 Eigenvalues --- 0.02465 0.02537 0.02587 0.02635 0.02825 Eigenvalues --- 0.02953 0.03348 0.04289 0.05187 0.05741 Eigenvalues --- 0.05800 0.05944 0.06716 0.06763 0.07443 Eigenvalues --- 0.08061 0.08443 0.09149 0.10347 0.12405 Eigenvalues --- 0.13213 0.14300 0.15235 0.15898 0.15976 Eigenvalues --- 0.15998 0.16010 0.16031 0.16047 0.16197 Eigenvalues --- 0.16440 0.16949 0.18126 0.19739 0.20717 Eigenvalues --- 0.21984 0.22194 0.22817 0.23102 0.23864 Eigenvalues --- 0.24028 0.24097 0.24656 0.24767 0.25145 Eigenvalues --- 0.25423 0.26037 0.27763 0.28852 0.29144 Eigenvalues --- 0.29801 0.30386 0.30714 0.32262 0.32521 Eigenvalues --- 0.33297 0.34328 0.34408 0.34797 0.34980 Eigenvalues --- 0.35032 0.35289 0.35357 0.35386 0.35434 Eigenvalues --- 0.35483 0.35611 0.35680 0.35885 0.35974 Eigenvalues --- 0.36326 0.36403 0.38699 0.39934 0.42129 Eigenvalues --- 0.42503 0.43710 0.45709 0.45899 0.46448 Eigenvalues --- 0.46946 0.47260 0.48095 0.49449 0.50129 Eigenvalues --- 0.50996 0.51828 0.52464 0.52619 0.53679 Eigenvalues --- 0.55170 0.56088 0.56739 0.58970 0.61440 Eigenvalues --- 0.64586 0.67415 1.29791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.91847924D-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: 0.69108 0.30892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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-0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.082075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645150 5.301637 7.296130 2 9 0 -1.111915 7.922348 3.842331 3 9 0 3.888811 9.620152 3.882902 4 8 0 3.114692 5.624688 4.903606 5 1 0 3.256994 5.387651 3.965560 6 7 0 5.257039 7.456366 0.950438 7 7 0 4.349996 6.052620 2.458229 8 7 0 4.951462 7.088132 3.082314 9 7 0 2.054001 7.542744 8.479279 10 7 0 -0.390196 9.412801 15.447077 11 6 0 4.556497 6.319403 1.181197 12 6 0 5.483764 7.914243 2.169959 13 6 0 4.939324 7.173538 4.534688 14 6 0 3.539420 6.927144 5.063154 15 6 0 2.419409 8.005654 4.927134 16 6 0 1.063410 7.509819 4.594771 17 6 0 0.117132 8.360862 4.154735 18 6 0 0.345900 9.792163 4.256763 19 6 0 1.633610 10.180297 4.202826 20 6 0 2.659041 9.344706 4.365068 21 6 0 3.075011 7.578027 6.296458 22 6 0 2.295496 6.918101 7.364547 23 6 0 1.007657 5.523145 8.871727 24 6 0 1.323208 6.765211 9.351006 25 6 0 0.953172 7.318332 10.667594 26 6 0 0.298519 6.535077 11.627751 27 6 0 -0.050229 7.068890 12.857955 28 6 0 0.258108 8.404364 13.144486 29 6 0 0.915238 9.196486 12.196878 30 6 0 1.258311 8.651958 10.968401 31 6 0 -0.101033 8.962915 14.419938 32 1 0 4.188749 5.671945 0.398434 33 1 0 6.011294 8.818229 2.437765 34 1 0 0.834146 6.459015 4.721736 35 1 0 -0.485299 10.428221 4.556004 36 1 0 3.702297 8.371921 6.689593 37 1 0 0.443018 4.734754 9.347418 38 1 0 0.061432 5.497353 11.420324 39 1 0 -0.556353 6.459290 13.597838 40 1 0 1.151785 10.229572 12.425625 41 1 0 1.766720 9.255994 10.226537 42 1 0 5.325775 8.148556 4.820407 43 1 0 5.584437 6.391675 4.944419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137924 0.000000 3 F 5.944216 5.281235 0.000000 4 O 2.826321 4.926434 4.195810 0.000000 5 H 3.701099 5.052449 4.280197 0.977940 0.000000 6 N 7.612910 7.010261 3.892732 4.855124 4.167820 7 N 5.593340 5.936674 3.869066 2.772899 1.977090 8 N 5.646194 6.167502 2.860296 2.971952 2.557926 9 N 2.567014 5.627469 5.367386 4.193977 5.144441 10 N 9.353194 11.722306 12.332195 11.738774 12.701538 11 C 6.848663 6.463897 4.317401 4.051883 3.210848 12 C 6.916524 6.804401 2.896234 4.281050 3.816590 13 C 4.688406 6.136576 2.741227 2.421635 2.518637 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677408 3.695130 2.419951 2.480518 2.912063 16 C 3.537207 2.338458 3.597659 2.803008 3.116298 17 C 4.643496 1.341807 3.985632 4.127084 4.328337 18 C 5.575897 2.406904 3.566732 5.045043 5.287626 19 C 5.776677 3.572982 2.345644 4.841309 5.065682 20 C 5.095636 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865351 3.264628 2.399405 3.203740 22 C 1.743728 5.002496 4.686319 2.898315 3.849658 23 C 1.714051 5.961844 7.069292 4.493985 5.398921 24 C 2.543267 6.133049 6.680806 4.928445 5.885594 25 C 3.989068 7.156371 7.742635 6.384682 7.345229 26 C 4.700822 8.032846 9.076925 7.346684 8.293270 27 C 6.077120 9.117952 10.128008 8.681826 9.635298 28 C 6.764175 9.414849 10.021830 9.154167 10.116647 29 C 6.302377 8.690870 8.839900 8.413510 9.367264 30 C 4.985967 7.545275 7.619791 7.027962 7.980614 31 C 8.197728 10.676630 11.286272 10.585141 11.547851 32 H 7.361062 6.709827 5.274450 4.631675 3.697754 33 H 7.418446 7.315430 2.690062 4.966828 4.657166 34 H 2.936793 2.588793 4.475199 2.435173 2.754961 35 H 6.191039 2.679809 4.498764 6.012877 6.305610 36 H 3.745181 5.611208 3.077399 3.329011 4.065036 37 H 2.444230 6.548630 8.099478 5.260921 6.108120 38 H 4.422153 8.042594 9.405266 7.197654 8.111544 39 H 6.774828 9.880238 11.141387 9.474323 10.414932 40 H 7.130195 9.171726 8.991153 9.035416 9.972402 41 H 4.923312 7.129041 6.699073 6.583084 7.508982 42 H 5.270783 6.515493 2.260393 3.356444 3.554324 43 H 4.715581 6.956916 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614008 6.142408 0.000000 10 N 15.680288 14.229210 13.668385 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412794 12 C 1.322227 2.198675 1.340968 7.190883 14.595580 13 C 3.609402 2.432169 1.454933 4.901142 12.349021 14 C 4.488288 2.864867 2.437931 3.775624 11.377444 15 C 4.916093 3.692831 3.264429 3.600770 10.979215 16 C 5.556126 4.182091 4.193124 4.008960 11.113364 17 C 6.124074 5.111091 5.112796 4.808582 11.352574 18 C 6.364512 5.766428 5.468301 5.080072 11.220913 19 C 5.579164 5.240238 4.671742 5.041971 11.450678 20 C 4.687762 4.163315 3.463059 4.532093 11.494060 21 C 5.775463 4.322552 3.753903 2.410065 9.955294 22 C 7.085284 5.389062 5.041883 1.300433 8.874895 23 C 9.194641 7.251520 7.177750 2.308167 7.766508 24 C 9.301734 7.561720 7.250172 1.377869 6.863496 25 C 10.628520 8.974081 8.577633 2.459860 5.388404 26 C 11.808501 10.036302 9.745781 3.742992 4.831447 27 C 13.042476 11.337949 10.980912 4.881099 3.508996 28 C 13.212979 11.682052 11.180668 5.072650 2.595991 29 C 12.180380 10.794570 10.188794 4.225185 3.509237 30 C 10.852596 9.420090 8.847331 2.838874 4.832701 31 C 14.574156 13.090606 12.553255 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168563 33 H 2.153070 3.226287 2.128831 7.333956 14.511195 34 H 5.897404 4.201169 4.476135 4.096540 11.191819 35 H 7.403139 6.850301 6.548765 5.492368 10.938720 36 H 6.016092 4.868585 4.027529 2.570484 9.722420 37 H 10.054414 8.028834 8.069448 3.351678 7.732026 38 H 11.851184 9.950842 9.796192 4.099232 5.634665 39 H 13.955157 12.179020 11.887292 5.847005 3.488627 40 H 12.498948 11.270514 10.564263 4.858672 3.489125 41 H 10.073082 8.790991 8.116780 2.463872 5.650745 42 H 3.931985 3.305296 2.070163 4.945589 12.132467 43 H 4.146400 2.796417 2.086419 5.126809 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630618 4.123183 2.682611 1.560805 0.000000 16 C 5.027049 5.057944 3.890938 2.586410 1.481570 17 C 5.719916 5.739298 4.980727 3.820057 2.454232 18 C 6.264845 5.854825 5.294713 4.365452 2.817881 19 C 5.707891 4.908283 4.480902 3.867207 2.423051 20 C 4.784332 3.852764 3.153162 2.665896 1.471870 21 C 5.472187 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671911 23 C 8.507205 8.406342 6.082081 4.783959 4.869878 24 C 8.797651 8.378421 6.036550 4.829440 4.723452 25 C 10.196741 9.648377 7.315935 6.184776 5.964491 26 C 11.283057 10.873762 8.500367 7.331513 7.180463 27 C 12.574988 12.065362 9.704811 8.582807 8.359101 28 C 12.881905 12.165029 9.877112 8.846305 8.506178 29 C 11.953309 11.093001 8.887898 7.932607 7.518630 30 C 10.588115 9.788322 7.558322 6.561278 6.185690 31 C 14.280931 13.503764 11.239450 10.244347 9.868247 32 H 1.080351 3.137398 4.463938 4.874092 5.393133 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139144 5.499836 4.171092 2.766626 2.224262 35 H 7.327442 6.902391 6.326132 5.358461 3.800513 36 H 5.940111 4.879569 2.758618 2.181562 2.210479 37 H 9.280031 9.329212 7.023304 5.722691 5.843272 38 H 11.212541 10.991464 8.603220 7.386088 7.349364 39 H 13.428841 13.007549 10.623243 9.478136 9.296640 40 H 12.382191 11.371257 9.271014 8.415035 7.923387 41 H 9.910831 8.973581 6.840992 5.935194 5.483888 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637684 2.650368 22 C 3.088661 4.138807 4.660416 4.590915 3.875236 23 C 4.716179 5.576351 6.321419 6.624162 6.135257 24 C 4.821173 5.567940 6.005737 6.185703 5.770426 25 C 6.076842 6.648546 6.898361 7.102610 6.836521 26 C 7.141288 7.694957 8.058680 8.378521 8.137115 27 C 8.349540 8.800184 9.030706 9.350264 9.200468 28 C 8.634023 8.990961 8.995850 9.219503 9.150240 29 C 7.788378 8.124734 7.982757 8.086335 8.024965 30 C 6.478088 6.914699 6.868671 6.946199 6.785716 31 C 10.000066 10.285157 10.206739 10.434576 10.433800 32 H 5.545698 6.157771 6.828644 6.428637 5.618128 33 H 5.553932 6.156161 6.029427 4.912717 3.902470 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705902 2.727290 37 H 5.538369 6.341831 7.176461 7.585399 7.140464 38 H 7.186248 7.809710 8.357208 8.746084 8.445492 39 H 9.207739 9.656177 9.958804 10.339637 10.193548 40 H 8.290184 8.542260 8.220164 8.237051 8.247872 41 H 5.938060 6.355248 6.159903 6.095666 5.929664 42 H 4.315860 5.255298 5.274305 4.259280 2.957968 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100765 4.723297 3.020356 2.507293 1.401414 27 C 7.285574 5.975173 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207659 4.267523 2.792413 29 C 6.488373 5.517932 4.955664 3.765173 2.422315 30 C 5.126478 4.131558 3.774697 2.485959 1.400768 31 C 8.831540 7.726782 6.621469 5.705474 4.230376 32 H 6.297639 7.325575 9.051972 9.463356 10.891979 33 H 5.004935 6.456843 8.791464 8.601507 9.775703 34 H 2.958616 3.054628 4.257744 4.665091 6.008812 35 H 4.881454 5.285989 6.701802 6.299237 7.006579 36 H 1.085500 2.132661 4.487574 3.914677 4.948962 37 H 4.931526 3.482881 1.080120 2.213031 2.945845 38 H 6.298005 4.843438 2.718704 2.735255 2.162814 39 H 8.230949 6.870041 5.065433 4.654237 3.406310 40 H 6.949546 6.155358 5.899273 4.635135 3.406676 41 H 4.469084 3.733139 4.042999 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201654 7.348369 43 H 3.087500 4.117192 6.093030 6.141303 7.420380 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915387 13.234805 13.615355 12.741332 11.366272 33 H 11.059133 12.181240 12.161591 11.016040 9.766792 34 H 6.927173 8.206834 8.663655 7.961034 6.633983 35 H 8.110521 8.966425 8.854980 7.865216 6.878526 36 H 6.272567 7.336758 7.316360 6.227181 4.935553 37 H 2.908945 4.244450 5.283744 5.315023 4.317033 38 H 1.084485 2.132834 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614903 9.729814 9.748691 8.658136 7.388877 43 H 8.522230 9.738179 9.983075 9.070090 7.753231 31 32 33 34 35 31 C 0.000000 32 H 15.027817 0.000000 33 H 13.451912 4.168890 0.000000 34 H 10.059781 5.528452 6.130683 0.000000 35 H 9.979578 7.858389 7.020308 4.186048 0.000000 36 H 8.635555 6.863323 4.858879 3.969630 5.129964 37 H 6.625994 9.746443 9.768509 4.952069 7.498999 38 H 4.586306 11.770611 11.274548 6.811238 8.469431 39 H 2.674192 14.048494 13.162287 8.984357 9.874828 40 H 2.674183 13.215463 11.196610 8.583001 8.040550 41 H 4.599892 10.737935 8.881048 6.244647 6.212942 42 H 11.057324 5.194255 2.568147 4.799897 6.247828 43 H 11.345541 4.809567 3.514781 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625620 2.241451 0.000000 39 H 8.337751 4.694554 2.459380 0.000000 40 H 6.546606 6.338040 4.959174 4.301958 0.000000 41 H 4.127712 4.792353 4.296570 4.958215 2.482336 42 H 2.485846 7.482592 8.848790 10.700296 8.921444 43 H 3.241829 6.968929 8.558080 10.611104 9.505067 41 42 43 41 H 0.000000 42 H 6.566546 0.000000 43 H 7.118992 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3781060543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000040 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2136 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2145 395. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000000144 -0.000001042 2 9 0.000000297 0.000001491 -0.000000027 3 9 0.000000218 0.000001282 0.000001022 4 8 0.000000068 0.000000857 -0.000000849 5 1 0.000000102 0.000001286 -0.000000884 6 7 0.000000412 0.000002599 0.000000014 7 7 0.000000283 0.000002016 -0.000000565 8 7 0.000000198 0.000001547 -0.000000097 9 7 -0.000000059 -0.000000681 -0.000000029 10 7 -0.000000445 -0.000003736 0.000000630 11 6 0.000000242 0.000002373 -0.000000334 12 6 0.000000266 0.000002004 0.000000469 13 6 0.000000145 0.000000989 -0.000000072 14 6 0.000000094 0.000000780 -0.000000190 15 6 0.000000195 0.000000801 0.000000222 16 6 0.000000025 0.000001114 -0.000000150 17 6 0.000000142 0.000001374 0.000000192 18 6 0.000000127 0.000001122 0.000000889 19 6 0.000000098 0.000001357 0.000001102 20 6 0.000000430 0.000001068 0.000000858 21 6 0.000000047 0.000000240 0.000000083 22 6 -0.000000076 -0.000000208 -0.000000325 23 6 -0.000000199 -0.000000834 -0.000000999 24 6 -0.000000178 -0.000001095 -0.000000406 25 6 -0.000000236 -0.000001627 -0.000000179 26 6 -0.000000309 -0.000002050 -0.000000590 27 6 -0.000000381 -0.000002655 -0.000000364 28 6 -0.000000335 -0.000002772 0.000000155 29 6 -0.000000238 -0.000002251 0.000000560 30 6 -0.000000224 -0.000001777 0.000000410 31 6 -0.000000470 -0.000003192 0.000000657 32 1 0.000000341 0.000002831 -0.000000754 33 1 0.000000319 0.000001875 0.000000776 34 1 0.000000105 0.000000992 -0.000000577 35 1 0.000000296 0.000001100 0.000001079 36 1 0.000000041 0.000000046 0.000000439 37 1 -0.000000244 -0.000001031 -0.000001391 38 1 -0.000000316 -0.000001935 -0.000001047 39 1 -0.000000419 -0.000002891 -0.000000644 40 1 -0.000000278 -0.000002410 0.000001119 41 1 -0.000000174 -0.000001454 0.000000709 42 1 0.000000140 0.000000827 0.000000448 43 1 0.000000067 0.000000774 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001088 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 0.000000038 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 31 57 58 59 60 91 DE= -4.55D-11 DEPred=-3.08D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 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 --- 0.00019 0.00180 0.00275 0.00351 0.00796 Eigenvalues --- 0.01153 0.01410 0.01591 0.01650 0.01764 Eigenvalues --- 0.01819 0.01919 0.01933 0.02026 0.02084 Eigenvalues --- 0.02101 0.02150 0.02163 0.02172 0.02193 Eigenvalues --- 0.02206 0.02221 0.02239 0.02293 0.02311 Eigenvalues --- 0.02457 0.02539 0.02583 0.02633 0.02793 Eigenvalues --- 0.02956 0.03314 0.04282 0.05204 0.05720 Eigenvalues --- 0.05794 0.05902 0.06713 0.06757 0.07441 Eigenvalues --- 0.08091 0.08532 0.09100 0.10236 0.12385 Eigenvalues --- 0.13077 0.14188 0.15217 0.15898 0.15969 Eigenvalues --- 0.16000 0.16010 0.16043 0.16047 0.16197 Eigenvalues --- 0.16423 0.16954 0.18135 0.19688 0.20697 Eigenvalues --- 0.21973 0.22189 0.22782 0.23172 0.23804 Eigenvalues --- 0.23980 0.24088 0.24639 0.24768 0.25155 Eigenvalues --- 0.25370 0.26086 0.27782 0.28713 0.29124 Eigenvalues --- 0.29808 0.30159 0.30824 0.32226 0.32556 Eigenvalues --- 0.33285 0.34072 0.34325 0.34799 0.34986 Eigenvalues --- 0.35032 0.35286 0.35357 0.35402 0.35433 Eigenvalues --- 0.35484 0.35611 0.35680 0.35885 0.35976 Eigenvalues --- 0.36261 0.36364 0.38656 0.39875 0.42132 Eigenvalues --- 0.42504 0.43722 0.45815 0.46038 0.46443 Eigenvalues --- 0.46897 0.47167 0.48002 0.49420 0.49793 Eigenvalues --- 0.50654 0.51881 0.52376 0.52572 0.53615 Eigenvalues --- 0.55191 0.55621 0.56753 0.59004 0.60800 Eigenvalues --- 0.64614 0.67456 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.69469695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11912 0.88088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 -0.00000 2.74943 R13 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D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 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 0.000020 0.000004 NO Predicted change in Energy=-1.883085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645133 5.301642 7.296124 2 9 0 -1.111912 7.922364 3.842322 3 9 0 3.888820 9.620149 3.882906 4 8 0 3.114684 5.624688 4.903604 5 1 0 3.256986 5.387651 3.965559 6 7 0 5.257045 7.456361 0.950442 7 7 0 4.349994 6.052617 2.458229 8 7 0 4.951463 7.088126 3.082317 9 7 0 2.053999 7.542744 8.479279 10 7 0 -0.390191 9.412796 15.447081 11 6 0 4.556498 6.319400 1.181199 12 6 0 5.483769 7.914236 2.169963 13 6 0 4.939322 7.173530 4.534691 14 6 0 3.539417 6.927141 5.063155 15 6 0 2.419410 8.005656 4.927133 16 6 0 1.063410 7.509827 4.594766 17 6 0 0.117136 8.360874 4.154729 18 6 0 0.345909 9.792173 4.256758 19 6 0 1.633620 10.180303 4.202825 20 6 0 2.659049 9.344708 4.365069 21 6 0 3.075008 7.578026 6.296458 22 6 0 2.295489 6.918102 7.364545 23 6 0 1.007642 5.523150 8.871723 24 6 0 1.323203 6.765212 9.351005 25 6 0 0.953171 7.318332 10.667595 26 6 0 0.298552 6.535065 11.627765 27 6 0 -0.050195 7.068877 12.857970 28 6 0 0.258110 8.404361 13.144488 29 6 0 0.915208 9.196494 12.196867 30 6 0 1.258279 8.651967 10.968389 31 6 0 -0.101029 8.962911 14.419941 32 1 0 4.188749 5.671945 0.398433 33 1 0 6.011302 8.818220 2.437772 34 1 0 0.834142 6.459023 4.721730 35 1 0 -0.485288 10.428234 4.555998 36 1 0 3.702296 8.371917 6.689595 37 1 0 0.442996 4.734762 9.347411 38 1 0 0.061492 5.497333 11.420348 39 1 0 -0.556293 6.459269 13.597864 40 1 0 1.151731 10.229588 12.425605 41 1 0 1.766663 9.256012 10.226514 42 1 0 5.325777 8.148547 4.820412 43 1 0 5.584431 6.391665 4.944422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137921 0.000000 3 F 5.944216 5.281235 0.000000 4 O 2.826321 4.926433 4.195810 0.000000 5 H 3.701100 5.052448 4.280198 0.977940 0.000000 6 N 7.612911 7.010259 3.892732 4.855124 4.167820 7 N 5.593341 5.936673 3.869066 2.772900 1.977091 8 N 5.646195 6.167502 2.860296 2.971952 2.557926 9 N 2.567014 5.627475 5.367386 4.193976 5.144441 10 N 9.353194 11.722317 12.332197 11.738774 12.701538 11 C 6.848664 6.463895 4.317402 4.051883 3.210849 12 C 6.916524 6.804400 2.896235 4.281050 3.816590 13 C 4.688408 6.136576 2.741227 2.421635 2.518637 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677407 3.695130 2.419951 2.480518 2.912063 16 C 3.537205 2.338458 3.597659 2.803008 3.116297 17 C 4.643494 1.341807 3.985632 4.127083 4.328337 18 C 5.575895 2.406904 3.566732 5.045043 5.287626 19 C 5.776675 3.572982 2.345644 4.841309 5.065682 20 C 5.095635 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865352 3.264627 2.399405 3.203740 22 C 1.743728 5.002498 4.686318 2.898315 3.849658 23 C 1.714051 5.961847 7.069292 4.493985 5.398922 24 C 2.543267 6.133056 6.680806 4.928445 5.885595 25 C 3.989068 7.156380 7.742636 6.384681 7.345229 26 C 4.700822 8.032879 9.076928 7.346681 8.293269 27 C 6.077119 9.117982 10.128011 8.681824 9.635297 28 C 6.764174 9.414860 10.021831 9.154166 10.116647 29 C 6.302376 8.690860 8.839898 8.413512 9.367265 30 C 4.985966 7.545261 7.619789 7.027963 7.980615 31 C 8.197728 10.676641 11.286273 10.585141 11.547851 32 H 7.361063 6.709826 5.274450 4.631675 3.697754 33 H 7.418447 7.315429 2.690062 4.966828 4.657166 34 H 2.936792 2.588793 4.475199 2.435172 2.754961 35 H 6.191037 2.679809 4.498764 6.012876 6.305610 36 H 3.745182 5.611209 3.077398 3.329011 4.065036 37 H 2.444230 6.548630 8.099477 5.260922 6.108121 38 H 4.422153 8.042646 9.405270 7.197649 8.111541 39 H 6.774828 9.880282 11.141391 9.474320 10.414930 40 H 7.130194 9.171702 8.991150 9.035418 9.972404 41 H 4.923311 7.129006 6.699068 6.583088 7.508984 42 H 5.270784 6.515493 2.260393 3.356444 3.554324 43 H 4.715583 6.956916 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142408 0.000000 10 N 15.680289 14.229211 13.668385 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412795 12 C 1.322227 2.198675 1.340968 7.190883 14.595580 13 C 3.609402 2.432169 1.454933 4.901141 12.349020 14 C 4.488288 2.864867 2.437931 3.775624 11.377444 15 C 4.916092 3.692831 3.264429 3.600772 10.979218 16 C 5.556125 4.182091 4.193124 4.008964 11.113370 17 C 6.124072 5.111091 5.112795 4.808587 11.352583 18 C 6.364511 5.766427 5.468300 5.080077 11.220923 19 C 5.579163 5.240238 4.671742 5.041974 11.450685 20 C 4.687762 4.163316 3.463059 4.532095 11.494064 21 C 5.775463 4.322553 3.753903 2.410065 9.955295 22 C 7.085285 5.389062 5.041883 1.300433 8.874895 23 C 9.194641 7.251521 7.177750 2.308167 7.766506 24 C 9.301734 7.561720 7.250172 1.377869 6.863496 25 C 10.628520 8.974081 8.577632 2.459860 5.388404 26 C 11.808500 10.036301 9.745776 3.742990 4.831447 27 C 13.042475 11.337948 10.980908 4.881098 3.508996 28 C 13.212979 11.682052 11.180667 5.072650 2.595991 29 C 12.180381 10.794572 10.188797 4.225186 3.509237 30 C 10.852597 9.420092 8.847335 2.838876 4.832701 31 C 14.574157 13.090606 12.553255 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168564 33 H 2.153070 3.226287 2.128831 7.333955 14.511195 34 H 5.897404 4.201169 4.476135 4.096544 11.191824 35 H 7.403138 6.850300 6.548765 5.492374 10.938732 36 H 6.016092 4.868585 4.027529 2.570483 9.722420 37 H 10.054415 8.028836 8.069449 3.351677 7.732023 38 H 11.851181 9.950838 9.796183 4.099229 5.634665 39 H 13.955156 12.179018 11.887286 5.847004 3.488627 40 H 12.498950 11.270517 10.564269 4.858674 3.489125 41 H 10.073084 8.790995 8.116787 2.463875 5.650745 42 H 3.931985 3.305296 2.070163 4.945588 12.132466 43 H 4.146400 2.796416 2.086419 5.126807 12.455087 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630618 4.123183 2.682611 1.560805 0.000000 16 C 5.027049 5.057943 3.890938 2.586410 1.481570 17 C 5.719915 5.739297 4.980727 3.820056 2.454232 18 C 6.264844 5.854824 5.294713 4.365452 2.817881 19 C 5.707890 4.908282 4.480902 3.867207 2.423051 20 C 4.784332 3.852763 3.153162 2.665896 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671912 23 C 8.507206 8.406342 6.082081 4.783959 4.869879 24 C 8.797652 8.378420 6.036549 4.829439 4.723454 25 C 10.196742 9.648377 7.315934 6.184776 5.964493 26 C 11.283057 10.873758 8.500358 7.331510 7.180470 27 C 12.574988 12.065359 9.704804 8.582805 8.359108 28 C 12.881906 12.165029 9.877110 8.846304 8.506181 29 C 11.953310 11.093004 8.887903 7.932609 7.518627 30 C 10.588116 9.788325 7.558328 6.561281 6.185687 31 C 14.280932 13.503764 11.239448 10.244348 9.868250 32 H 1.080351 3.137398 4.463938 4.874092 5.393133 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139143 5.499836 4.171092 2.766626 2.224262 35 H 7.327441 6.902390 6.326132 5.358461 3.800513 36 H 5.940110 4.879568 2.758618 2.181562 2.210479 37 H 9.280032 9.329212 7.023305 5.722692 5.843272 38 H 11.212540 10.991457 8.603205 7.386083 7.349375 39 H 13.428841 13.007544 10.623232 9.478133 9.296650 40 H 12.382192 11.371262 9.271023 8.415039 7.923381 41 H 9.910833 8.973587 6.841005 5.935198 5.483878 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063349 3.637684 2.650368 22 C 3.088662 4.138808 4.660417 4.590916 3.875236 23 C 4.716180 5.576353 6.321420 6.624163 6.135257 24 C 4.821177 5.567945 6.005743 6.185706 5.770428 25 C 6.076847 6.648554 6.898369 7.102616 6.836524 26 C 7.141306 7.694983 8.058706 8.378539 8.137125 27 C 8.349556 8.800208 9.030730 9.350281 9.200477 28 C 8.634028 8.990970 8.995859 9.219509 9.150244 29 C 7.788373 8.124725 7.982748 8.086328 8.024962 30 C 6.478080 6.914688 6.868659 6.946190 6.785711 31 C 10.000072 10.285165 10.206749 10.434583 10.433803 32 H 5.545698 6.157770 6.828643 6.428637 5.618129 33 H 5.553932 6.156160 6.029426 4.912716 3.902470 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381912 3.705902 2.727290 37 H 5.538369 6.341831 7.176460 7.585399 7.140464 38 H 7.186275 7.809750 8.357247 8.746111 8.445506 39 H 9.207762 9.656211 9.958839 10.339661 10.193561 40 H 8.290171 8.542240 8.220142 8.237036 8.247864 41 H 5.938040 6.355218 6.159870 6.095642 5.929651 42 H 4.315860 5.255298 5.274305 4.259280 2.957969 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100763 4.723296 3.020356 2.507293 1.401413 27 C 7.285573 5.975172 4.404368 3.778523 2.422130 28 C 7.450722 6.306157 5.207657 4.267522 2.792413 29 C 6.488375 5.517933 4.955662 3.765173 2.422315 30 C 5.126480 4.131559 3.774695 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297639 7.325575 9.051973 9.463357 10.891980 33 H 5.004934 6.456843 8.791464 8.601506 9.775702 34 H 2.958617 3.054630 4.257746 4.665095 6.008818 35 H 4.881454 5.285990 6.701804 6.299243 7.006588 36 H 1.085500 2.132661 4.487574 3.914676 4.948961 37 H 4.931526 3.482881 1.080120 2.213030 2.945843 38 H 6.298001 4.843435 2.718705 2.735254 2.162814 39 H 8.230947 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899271 4.635135 3.406676 41 H 4.469088 3.733142 4.042998 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201652 7.348367 43 H 3.087500 4.117192 6.093029 6.141301 7.420377 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234807 13.615356 12.741333 11.366272 33 H 11.059127 12.181235 12.161590 11.016043 9.766796 34 H 6.927190 8.206849 8.663660 7.961030 6.633976 35 H 8.110553 8.966456 8.854991 7.865205 6.878511 36 H 6.272562 7.336754 7.316360 6.227185 4.935557 37 H 2.908946 4.244449 5.283742 5.315020 4.317030 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614893 9.729805 9.748689 8.658141 7.388883 43 H 8.522216 9.738165 9.983072 9.070098 7.753240 31 32 33 34 35 31 C 0.000000 32 H 15.027819 0.000000 33 H 13.451911 4.168890 0.000000 34 H 10.059786 5.528451 6.130682 0.000000 35 H 9.979590 7.858387 7.020307 4.186048 0.000000 36 H 8.635555 6.863322 4.858878 3.969630 5.129965 37 H 6.625992 9.746444 9.768510 4.952070 7.498999 38 H 4.586306 11.770614 11.274539 6.811265 8.469479 39 H 2.674192 14.048497 13.162280 8.984379 9.874871 40 H 2.674183 13.215462 11.196616 8.582990 8.040523 41 H 4.599892 10.737933 8.881055 6.244629 6.212902 42 H 11.057322 5.194255 2.568147 4.799897 6.247829 43 H 11.345537 4.809567 3.514781 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625611 2.241457 0.000000 39 H 8.337745 4.694555 2.459381 0.000000 40 H 6.546613 6.338036 4.959174 4.301958 0.000000 41 H 4.127723 4.792349 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848774 10.700284 8.921455 43 H 3.241829 6.968931 8.558055 10.611085 9.505082 41 42 43 41 H 0.000000 42 H 6.566560 0.000000 43 H 7.119012 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277566 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3779872456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000030 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2439 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000000176 -0.000001047 2 9 0.000000193 0.000001472 -0.000000054 3 9 0.000000263 0.000001287 0.000001004 4 8 0.000000065 0.000000842 -0.000000822 5 1 0.000000103 0.000001275 -0.000000915 6 7 0.000000351 0.000002542 0.000000139 7 7 0.000000222 0.000001913 -0.000000543 8 7 0.000000230 0.000001620 -0.000000025 9 7 -0.000000099 -0.000000689 -0.000000027 10 7 -0.000000459 -0.000003723 0.000000647 11 6 0.000000326 0.000002503 -0.000000447 12 6 0.000000280 0.000001982 0.000000312 13 6 0.000000138 0.000000969 -0.000000027 14 6 0.000000076 0.000000807 -0.000000208 15 6 0.000000144 0.000000888 0.000000180 16 6 0.000000158 0.000001058 -0.000000085 17 6 0.000000169 0.000001264 0.000000221 18 6 0.000000296 0.000001302 0.000000872 19 6 0.000000249 0.000001154 0.000001123 20 6 0.000000152 0.000001157 0.000000818 21 6 0.000000041 0.000000251 0.000000055 22 6 -0.000000061 -0.000000197 -0.000000275 23 6 -0.000000187 -0.000000845 -0.000000977 24 6 -0.000000168 -0.000001057 -0.000000440 25 6 -0.000000238 -0.000001636 -0.000000182 26 6 -0.000000331 -0.000002046 -0.000000600 27 6 -0.000000395 -0.000002598 -0.000000369 28 6 -0.000000358 -0.000002727 0.000000244 29 6 -0.000000244 -0.000002292 0.000000624 30 6 -0.000000194 -0.000001784 0.000000408 31 6 -0.000000424 -0.000003256 0.000000520 32 1 0.000000334 0.000002835 -0.000000724 33 1 0.000000314 0.000001868 0.000000788 34 1 0.000000094 0.000001008 -0.000000585 35 1 0.000000220 0.000001131 0.000001104 36 1 0.000000041 0.000000045 0.000000442 37 1 -0.000000239 -0.000001034 -0.000001387 38 1 -0.000000344 -0.000001930 -0.000001061 39 1 -0.000000449 -0.000002888 -0.000000666 40 1 -0.000000247 -0.000002421 0.000001121 41 1 -0.000000146 -0.000001466 0.000000723 42 1 0.000000144 0.000000832 0.000000442 43 1 0.000000080 0.000000763 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000012 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 31 57 58 59 60 92 DE= 2.23D-11 DEPred=-1.88D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 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 --- 0.00013 0.00182 0.00269 0.00319 0.00798 Eigenvalues --- 0.01197 0.01414 0.01584 0.01643 0.01766 Eigenvalues --- 0.01812 0.01913 0.01937 0.02024 0.02083 Eigenvalues --- 0.02101 0.02148 0.02164 0.02172 0.02193 Eigenvalues --- 0.02206 0.02224 0.02248 0.02292 0.02310 Eigenvalues --- 0.02463 0.02538 0.02584 0.02633 0.02811 Eigenvalues --- 0.02953 0.03351 0.04308 0.05174 0.05739 Eigenvalues --- 0.05801 0.05954 0.06709 0.06769 0.07448 Eigenvalues --- 0.07963 0.08440 0.09157 0.10363 0.12413 Eigenvalues --- 0.13205 0.14313 0.15251 0.15898 0.15968 Eigenvalues --- 0.15997 0.16008 0.16029 0.16049 0.16199 Eigenvalues --- 0.16448 0.16959 0.18137 0.19699 0.20705 Eigenvalues --- 0.21989 0.22205 0.22830 0.23036 0.23874 Eigenvalues --- 0.24041 0.24087 0.24663 0.24771 0.25147 Eigenvalues --- 0.25464 0.26030 0.27766 0.28843 0.29169 Eigenvalues --- 0.29727 0.30287 0.30782 0.32282 0.32514 Eigenvalues --- 0.33235 0.34318 0.34401 0.34798 0.34980 Eigenvalues --- 0.35042 0.35288 0.35357 0.35376 0.35433 Eigenvalues --- 0.35482 0.35613 0.35677 0.35896 0.35974 Eigenvalues --- 0.36302 0.36373 0.38787 0.39954 0.42132 Eigenvalues --- 0.42502 0.43740 0.45600 0.45860 0.46445 Eigenvalues --- 0.46934 0.47280 0.48099 0.49447 0.50099 Eigenvalues --- 0.51137 0.51817 0.52507 0.52720 0.53750 Eigenvalues --- 0.55131 0.56346 0.56762 0.58983 0.61750 Eigenvalues --- 0.64578 0.67273 1.29760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.00271787D-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: 0.76093 0.23907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.607492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645134 5.301642 7.296124 2 9 0 -1.111913 7.922359 3.842322 3 9 0 3.888816 9.620150 3.882903 4 8 0 3.114686 5.624689 4.903605 5 1 0 3.256989 5.387651 3.965559 6 7 0 5.257046 7.456361 0.950442 7 7 0 4.349997 6.052617 2.458230 8 7 0 4.951464 7.088128 3.082317 9 7 0 2.053998 7.542744 8.479279 10 7 0 -0.390188 9.412796 15.447082 11 6 0 4.556501 6.319399 1.181199 12 6 0 5.483769 7.914238 2.169963 13 6 0 4.939322 7.173533 4.534691 14 6 0 3.539417 6.927143 5.063154 15 6 0 2.419409 8.005656 4.927132 16 6 0 1.063409 7.509825 4.594766 17 6 0 0.117134 8.360870 4.154729 18 6 0 0.345906 9.792170 4.256758 19 6 0 1.633616 10.180302 4.202824 20 6 0 2.659045 9.344708 4.365068 21 6 0 3.075007 7.578027 6.296457 22 6 0 2.295489 6.918103 7.364545 23 6 0 1.007643 5.523150 8.871723 24 6 0 1.323203 6.765212 9.351004 25 6 0 0.953171 7.318332 10.667595 26 6 0 0.298543 6.535068 11.627762 27 6 0 -0.050203 7.068880 12.857967 28 6 0 0.258111 8.404361 13.144489 29 6 0 0.915217 9.196492 12.196871 30 6 0 1.258289 8.651964 10.968393 31 6 0 -0.101026 8.962911 14.419942 32 1 0 4.188754 5.671942 0.398435 33 1 0 6.011300 8.818223 2.437771 34 1 0 0.834143 6.459021 4.721729 35 1 0 -0.485292 10.428230 4.555998 36 1 0 3.702294 8.371919 6.689594 37 1 0 0.442998 4.734762 9.347411 38 1 0 0.061476 5.497338 11.420342 39 1 0 -0.556308 6.459274 13.597858 40 1 0 1.151748 10.229583 12.425612 41 1 0 1.766679 9.256007 10.226521 42 1 0 5.325775 8.148551 4.820411 43 1 0 5.584432 6.391670 4.944423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137920 0.000000 3 F 5.944216 5.281235 0.000000 4 O 2.826322 4.926434 4.195810 0.000000 5 H 3.701100 5.052449 4.280197 0.977940 0.000000 6 N 7.612911 7.010262 3.892732 4.855124 4.167820 7 N 5.593342 5.936675 3.869067 2.772900 1.977091 8 N 5.646195 6.167503 2.860296 2.971952 2.557926 9 N 2.567014 5.627475 5.367387 4.193977 5.144441 10 N 9.353194 11.722319 12.332198 11.738774 12.701538 11 C 6.848664 6.463898 4.317403 4.051883 3.210848 12 C 6.916524 6.804401 2.896235 4.281050 3.816590 13 C 4.688408 6.136576 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677406 3.695130 2.419951 2.480518 2.912063 16 C 3.537204 2.338458 3.597659 2.803008 3.116298 17 C 4.643493 1.341807 3.985632 4.127084 4.328338 18 C 5.575893 2.406904 3.566732 5.045043 5.287626 19 C 5.776674 3.572981 2.345644 4.841309 5.065682 20 C 5.095634 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865352 3.264628 2.399405 3.203740 22 C 1.743728 5.002497 4.686319 2.898315 3.849658 23 C 1.714051 5.961846 7.069292 4.493985 5.398922 24 C 2.543267 6.133055 6.680806 4.928445 5.885595 25 C 3.989068 7.156380 7.742637 6.384682 7.345229 26 C 4.700822 8.032872 9.076928 7.346682 8.293269 27 C 6.077120 9.117977 10.128012 8.681825 9.635298 28 C 6.764175 9.414861 10.021832 9.154167 10.116647 29 C 6.302376 8.690867 8.839900 8.413511 9.367265 30 C 4.985966 7.545268 7.619791 7.027963 7.980615 31 C 8.197728 10.676642 11.286275 10.585141 11.547851 32 H 7.361063 6.709829 5.274451 4.631675 3.697754 33 H 7.418447 7.315429 2.690062 4.966828 4.657166 34 H 2.936791 2.588793 4.475198 2.435172 2.754961 35 H 6.191035 2.679809 4.498764 6.012876 6.305611 36 H 3.745182 5.611208 3.077399 3.329011 4.065036 37 H 2.444230 6.548629 8.099477 5.260922 6.108121 38 H 4.422153 8.042634 9.405269 7.197650 8.111542 39 H 6.774828 9.880273 11.141392 9.474321 10.414931 40 H 7.130195 9.171713 8.991152 9.035418 9.972404 41 H 4.923311 7.129019 6.699071 6.583087 7.508984 42 H 5.270784 6.515493 2.260393 3.356444 3.554324 43 H 4.715584 6.956916 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614009 6.142408 0.000000 10 N 15.680289 14.229211 13.668385 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412795 12 C 1.322227 2.198675 1.340968 7.190883 14.595580 13 C 3.609402 2.432169 1.454933 4.901141 12.349019 14 C 4.488288 2.864868 2.437931 3.775624 11.377444 15 C 4.916093 3.692832 3.264430 3.600772 10.979218 16 C 5.556127 4.182092 4.193125 4.008964 11.113371 17 C 6.124075 5.111093 5.112796 4.808587 11.352585 18 C 6.364513 5.766429 5.468302 5.080077 11.220923 19 C 5.579165 5.240240 4.671743 5.041974 11.450686 20 C 4.687764 4.163317 3.463060 4.532095 11.494064 21 C 5.775464 4.322553 3.753903 2.410065 9.955295 22 C 7.085285 5.389063 5.041883 1.300433 8.874895 23 C 9.194641 7.251521 7.177750 2.308167 7.766507 24 C 9.301734 7.561720 7.250172 1.377869 6.863496 25 C 10.628521 8.974081 8.577632 2.459860 5.388404 26 C 11.808501 10.036301 9.745777 3.742991 4.831447 27 C 13.042476 11.337948 10.980909 4.881098 3.508996 28 C 13.212980 11.682052 11.180667 5.072650 2.595992 29 C 12.180382 10.794572 10.188796 4.225186 3.509237 30 C 10.852597 9.420092 8.847334 2.838875 4.832701 31 C 14.574158 13.090606 12.553255 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168565 33 H 2.153070 3.226287 2.128831 7.333956 14.511194 34 H 5.897404 4.201169 4.476135 4.096545 11.191826 35 H 7.403141 6.850302 6.548766 5.492373 10.938733 36 H 6.016092 4.868585 4.027529 2.570483 9.722419 37 H 10.054415 8.028836 8.069449 3.351678 7.732024 38 H 11.851182 9.950839 9.796185 4.099230 5.634665 39 H 13.955157 12.179019 11.887287 5.847004 3.488627 40 H 12.498950 11.270517 10.564267 4.858673 3.489125 41 H 10.073084 8.790994 8.116785 2.463874 5.650745 42 H 3.931985 3.305296 2.070163 4.945588 12.132465 43 H 4.146400 2.796416 2.086419 5.126806 12.455085 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123183 2.682611 1.560804 0.000000 16 C 5.027051 5.057944 3.890938 2.586410 1.481570 17 C 5.719918 5.739299 4.980727 3.820057 2.454232 18 C 6.264847 5.854826 5.294713 4.365452 2.817881 19 C 5.707893 4.908283 4.480902 3.867207 2.423051 20 C 4.784333 3.852764 3.153162 2.665896 1.471870 21 C 5.472187 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671912 23 C 8.507206 8.406343 6.082081 4.783960 4.869879 24 C 8.797652 8.378421 6.036549 4.829439 4.723454 25 C 10.196742 9.648377 7.315933 6.184776 5.964494 26 C 11.283057 10.873759 8.500360 7.331511 7.180469 27 C 12.574989 12.065360 9.704805 8.582806 8.359107 28 C 12.881906 12.165029 9.877109 8.846304 8.506181 29 C 11.953310 11.093003 8.887901 7.932608 7.518629 30 C 10.588117 9.788324 7.558326 6.561280 6.185689 31 C 14.280932 13.503764 11.239447 10.244348 9.868251 32 H 1.080351 3.137398 4.463938 4.874092 5.393135 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139144 5.499836 4.171092 2.766626 2.224262 35 H 7.327444 6.902392 6.326132 5.358461 3.800513 36 H 5.940111 4.879569 2.758618 2.181562 2.210479 37 H 9.280032 9.329213 7.023305 5.722692 5.843271 38 H 11.212541 10.991459 8.603209 7.386085 7.349373 39 H 13.428841 13.007545 10.623234 9.478134 9.296648 40 H 12.382193 11.371261 9.271019 8.415038 7.923384 41 H 9.910833 8.973585 6.841001 5.935197 5.483882 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637684 2.650368 22 C 3.088662 4.138808 4.660417 4.590915 3.875236 23 C 4.716180 5.576352 6.321419 6.624162 6.135257 24 C 4.821177 5.567945 6.005742 6.185706 5.770428 25 C 6.076848 6.648554 6.898368 7.102615 6.836524 26 C 7.141303 7.694978 8.058701 8.378535 8.137123 27 C 8.349554 8.800204 9.030726 9.350278 9.200476 28 C 8.634029 8.990970 8.995859 9.219509 9.150244 29 C 7.788377 8.124731 7.982753 8.086332 8.024964 30 C 6.478085 6.914693 6.868665 6.946194 6.785714 31 C 10.000073 10.285167 10.206749 10.434583 10.433804 32 H 5.545700 6.157773 6.828647 6.428640 5.618130 33 H 5.553932 6.156161 6.029427 4.912717 3.902470 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705901 2.727290 37 H 5.538369 6.341830 7.176459 7.585398 7.140463 38 H 7.186269 7.809740 8.357237 8.746104 8.445502 39 H 9.207758 9.656204 9.958832 10.339656 10.193559 40 H 8.290177 8.542249 8.220151 8.237043 8.247868 41 H 5.938047 6.355228 6.159881 6.095650 5.929656 42 H 4.315860 5.255298 5.274305 4.259280 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517932 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774696 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297639 7.325576 9.051973 9.463357 10.891981 33 H 5.004935 6.456843 8.791464 8.601507 9.775702 34 H 2.958617 3.054630 4.257746 4.665096 6.008818 35 H 4.881454 5.285989 6.701802 6.299241 7.006587 36 H 1.085500 2.132661 4.487574 3.914676 4.948961 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298002 4.843436 2.718705 2.735254 2.162814 39 H 8.230948 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899272 4.635135 3.406676 41 H 4.469087 3.733141 4.042998 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201652 7.348367 43 H 3.087500 4.117192 6.093030 6.141300 7.420376 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915390 13.234807 13.615357 12.741334 11.366273 33 H 11.059129 12.181236 12.161590 11.016042 9.766795 34 H 6.927188 8.206848 8.663662 7.961034 6.633981 35 H 8.110546 8.966450 8.854991 7.865211 6.878517 36 H 6.272563 7.336755 7.316359 6.227184 4.935555 37 H 2.908946 4.244450 5.283743 5.315021 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614895 9.729806 9.748688 8.658138 7.388880 43 H 8.522218 9.738167 9.983070 9.070093 7.753235 31 32 33 34 35 31 C 0.000000 32 H 15.027820 0.000000 33 H 13.451911 4.168890 0.000000 34 H 10.059788 5.528453 6.130682 0.000000 35 H 9.979590 7.858391 7.020308 4.186048 0.000000 36 H 8.635554 6.863323 4.858878 3.969630 5.129964 37 H 6.625993 9.746444 9.768510 4.952070 7.498997 38 H 4.586306 11.770614 11.274541 6.811259 8.469467 39 H 2.674192 14.048497 13.162282 8.984376 9.874861 40 H 2.674183 13.215464 11.196614 8.582996 8.040534 41 H 4.599892 10.737935 8.881053 6.244636 6.212915 42 H 11.057321 5.194255 2.568147 4.799897 6.247828 43 H 11.345536 4.809567 3.514781 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625613 2.241455 0.000000 39 H 8.337746 4.694555 2.459381 0.000000 40 H 6.546610 6.338037 4.959174 4.301958 0.000000 41 H 4.127720 4.792350 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848778 10.700286 8.921451 43 H 3.241828 6.968931 8.558060 10.611088 9.505075 41 42 43 41 H 0.000000 42 H 6.566555 0.000000 43 H 7.119004 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277565 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3779138946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2099 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2347 42. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000099 -0.000000184 -0.000001066 2 9 0.000000131 0.000001461 -0.000000064 3 9 0.000000306 0.000001298 0.000000993 4 8 0.000000060 0.000000845 -0.000000803 5 1 0.000000106 0.000001277 -0.000000927 6 7 0.000000321 0.000002516 0.000000214 7 7 0.000000161 0.000001841 -0.000000542 8 7 0.000000258 0.000001652 0.000000008 9 7 -0.000000116 -0.000000716 0.000000003 10 7 -0.000000465 -0.000003725 0.000000638 11 6 0.000000358 0.000002575 -0.000000500 12 6 0.000000311 0.000001992 0.000000227 13 6 0.000000125 0.000000961 0.000000013 14 6 0.000000065 0.000000811 -0.000000220 15 6 0.000000113 0.000000916 0.000000174 16 6 0.000000229 0.000001016 -0.000000052 17 6 0.000000203 0.000001231 0.000000221 18 6 0.000000349 0.000001374 0.000000847 19 6 0.000000331 0.000001089 0.000001148 20 6 0.000000001 0.000001169 0.000000795 21 6 0.000000051 0.000000245 0.000000031 22 6 -0.000000045 -0.000000196 -0.000000261 23 6 -0.000000188 -0.000000826 -0.000000968 24 6 -0.000000151 -0.000001026 -0.000000442 25 6 -0.000000250 -0.000001644 -0.000000171 26 6 -0.000000269 -0.000002035 -0.000000610 27 6 -0.000000364 -0.000002662 -0.000000376 28 6 -0.000000351 -0.000002728 0.000000223 29 6 -0.000000266 -0.000002260 0.000000568 30 6 -0.000000241 -0.000001806 0.000000387 31 6 -0.000000433 -0.000003231 0.000000573 32 1 0.000000327 0.000002837 -0.000000707 33 1 0.000000316 0.000001858 0.000000794 34 1 0.000000090 0.000001032 -0.000000589 35 1 0.000000188 0.000001142 0.000001117 36 1 0.000000036 0.000000046 0.000000446 37 1 -0.000000241 -0.000001032 -0.000001384 38 1 -0.000000310 -0.000001940 -0.000001039 39 1 -0.000000419 -0.000002897 -0.000000640 40 1 -0.000000285 -0.000002405 0.000001115 41 1 -0.000000181 -0.000001456 0.000000717 42 1 0.000000148 0.000000829 0.000000436 43 1 0.000000089 0.000000754 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000047 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 31 57 58 59 60 93 DE= 2.32D-11 DEPred=-1.61D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 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 --- 0.00021 0.00179 0.00268 0.00355 0.00786 Eigenvalues --- 0.01105 0.01404 0.01591 0.01651 0.01764 Eigenvalues --- 0.01820 0.01915 0.01917 0.02028 0.02083 Eigenvalues --- 0.02101 0.02150 0.02155 0.02172 0.02193 Eigenvalues --- 0.02206 0.02220 0.02236 0.02294 0.02307 Eigenvalues --- 0.02454 0.02540 0.02579 0.02631 0.02769 Eigenvalues --- 0.02965 0.03289 0.04272 0.05198 0.05694 Eigenvalues --- 0.05790 0.05884 0.06710 0.06753 0.07443 Eigenvalues --- 0.08058 0.08570 0.09070 0.10165 0.12353 Eigenvalues --- 0.13000 0.14147 0.15226 0.15898 0.15963 Eigenvalues --- 0.16001 0.16011 0.16043 0.16064 0.16199 Eigenvalues --- 0.16419 0.16965 0.18138 0.19637 0.20682 Eigenvalues --- 0.21968 0.22182 0.22754 0.23164 0.23771 Eigenvalues --- 0.23968 0.24071 0.24633 0.24775 0.25170 Eigenvalues --- 0.25366 0.26097 0.27775 0.28637 0.29123 Eigenvalues --- 0.29870 0.30024 0.30852 0.32223 0.32559 Eigenvalues --- 0.33217 0.33949 0.34320 0.34833 0.34953 Eigenvalues --- 0.35038 0.35283 0.35359 0.35409 0.35432 Eigenvalues --- 0.35489 0.35615 0.35683 0.35893 0.35978 Eigenvalues --- 0.36180 0.36371 0.38705 0.39881 0.42130 Eigenvalues --- 0.42504 0.43726 0.45822 0.45964 0.46436 Eigenvalues --- 0.46822 0.47151 0.47972 0.49268 0.49725 Eigenvalues --- 0.50617 0.51947 0.52368 0.52586 0.53599 Eigenvalues --- 0.55211 0.55517 0.56710 0.58971 0.60659 Eigenvalues --- 0.64622 0.67418 1.29833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.97774795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19023 0.80977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 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0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.078402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645138 5.301640 7.296126 2 9 0 -1.111913 7.922366 3.842328 3 9 0 3.888820 9.620149 3.882904 4 8 0 3.114684 5.624688 4.903603 5 1 0 3.256985 5.387651 3.965557 6 7 0 5.257044 7.456362 0.950440 7 7 0 4.349991 6.052618 2.458227 8 7 0 4.951463 7.088126 3.082315 9 7 0 2.054000 7.542743 8.479279 10 7 0 -0.390197 9.412799 15.447078 11 6 0 4.556495 6.319402 1.181197 12 6 0 5.483770 7.914235 2.169962 13 6 0 4.939323 7.173530 4.534689 14 6 0 3.539418 6.927141 5.063154 15 6 0 2.419411 8.005656 4.927134 16 6 0 1.063411 7.509827 4.594769 17 6 0 0.117136 8.360875 4.154734 18 6 0 0.345910 9.792174 4.256763 19 6 0 1.633621 10.180303 4.202828 20 6 0 2.659049 9.344708 4.365070 21 6 0 3.075010 7.578025 6.296458 22 6 0 2.295492 6.918101 7.364546 23 6 0 1.007646 5.523148 8.871724 24 6 0 1.323204 6.765211 9.351005 25 6 0 0.953171 7.318331 10.667594 26 6 0 0.298551 6.535065 11.627764 27 6 0 -0.050197 7.068877 12.857969 28 6 0 0.258107 8.404362 13.144486 29 6 0 0.915205 9.196495 12.196865 30 6 0 1.258279 8.651967 10.968388 31 6 0 -0.101033 8.962913 14.419939 32 1 0 4.188745 5.671947 0.398432 33 1 0 6.011305 8.818218 2.437770 34 1 0 0.834142 6.459024 4.721733 35 1 0 -0.485286 10.428235 4.556005 36 1 0 3.702299 8.371915 6.689595 37 1 0 0.443001 4.734760 9.347413 38 1 0 0.061492 5.497333 11.420348 39 1 0 -0.556295 6.459269 13.597862 40 1 0 1.151728 10.229589 12.425603 41 1 0 1.766663 9.256011 10.226514 42 1 0 5.325778 8.148546 4.820410 43 1 0 5.584432 6.391664 4.944420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137923 0.000000 3 F 5.944217 5.281235 0.000000 4 O 2.826321 4.926434 4.195810 0.000000 5 H 3.701099 5.052448 4.280196 0.977940 0.000000 6 N 7.612911 7.010263 3.892731 4.855124 4.167821 7 N 5.593341 5.936673 3.869064 2.772899 1.977091 8 N 5.646195 6.167503 2.860295 2.971952 2.557926 9 N 2.567014 5.627470 5.367387 4.193977 5.144441 10 N 9.353194 11.722307 12.332198 11.738775 12.701538 11 C 6.848664 6.463897 4.317400 4.051883 3.210849 12 C 6.916524 6.804403 2.896235 4.281050 3.816590 13 C 4.688407 6.136576 2.741227 2.421635 2.518637 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677408 3.695130 2.419951 2.480518 2.912063 16 C 3.537206 2.338458 3.597659 2.803008 3.116297 17 C 4.643496 1.341807 3.985632 4.127084 4.328337 18 C 5.575896 2.406904 3.566732 5.045043 5.287625 19 C 5.776676 3.572981 2.345644 4.841309 5.065681 20 C 5.095636 4.064046 1.349329 3.786314 4.021869 21 C 2.868065 4.865351 3.264628 2.399405 3.203740 22 C 1.743728 5.002496 4.686319 2.898315 3.849658 23 C 1.714051 5.961845 7.069293 4.493985 5.398922 24 C 2.543267 6.133051 6.680806 4.928445 5.885594 25 C 3.989068 7.156374 7.742636 6.384682 7.345229 26 C 4.700822 8.032872 9.076929 7.346682 8.293269 27 C 6.077120 9.117974 10.128012 8.681825 9.635297 28 C 6.764174 9.414851 10.021832 9.154167 10.116647 29 C 6.302376 8.690851 8.839899 8.413512 9.367265 30 C 4.985966 7.545253 7.619790 7.027964 7.980615 31 C 8.197728 10.676631 11.286274 10.585141 11.547851 32 H 7.361063 6.709827 5.274447 4.631675 3.697754 33 H 7.418447 7.315433 2.690064 4.966828 4.657167 34 H 2.936793 2.588793 4.475198 2.435173 2.754961 35 H 6.191038 2.679809 4.498764 6.012877 6.305610 36 H 3.745181 5.611208 3.077400 3.329011 4.065036 37 H 2.444230 6.548629 8.099478 5.260922 6.108120 38 H 4.422153 8.042639 9.405270 7.197649 8.111541 39 H 6.774828 9.880273 11.141392 9.474321 10.414930 40 H 7.130194 9.171693 8.991151 9.035419 9.972404 41 H 4.923311 7.128999 6.699069 6.583088 7.508984 42 H 5.270783 6.515494 2.260393 3.356444 3.554324 43 H 4.715582 6.956916 3.798029 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142408 0.000000 10 N 15.680289 14.229210 13.668386 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412794 12 C 1.322227 2.198675 1.340968 7.190884 14.595581 13 C 3.609402 2.432170 1.454933 4.901142 12.349021 14 C 4.488288 2.864867 2.437931 3.775624 11.377444 15 C 4.916093 3.692830 3.264429 3.600770 10.979216 16 C 5.556127 4.182090 4.193125 4.008961 11.113365 17 C 6.124075 5.111090 5.112796 4.808583 11.352575 18 C 6.364513 5.766427 5.468301 5.080074 11.220915 19 C 5.579164 5.240237 4.671743 5.041971 11.450680 20 C 4.687763 4.163314 3.463059 4.532094 11.494061 21 C 5.775463 4.322552 3.753903 2.410065 9.955295 22 C 7.085285 5.389062 5.041883 1.300433 8.874895 23 C 9.194641 7.251520 7.177750 2.308167 7.766507 24 C 9.301734 7.561720 7.250172 1.377869 6.863496 25 C 10.628521 8.974080 8.577633 2.459860 5.388404 26 C 11.808500 10.036300 9.745776 3.742990 4.831447 27 C 13.042476 11.337947 10.980909 4.881098 3.508996 28 C 13.212979 11.682052 11.180668 5.072650 2.595992 29 C 12.180381 10.794572 10.188798 4.225186 3.509237 30 C 10.852597 9.420092 8.847335 2.838876 4.832701 31 C 14.574157 13.090606 12.553256 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168563 33 H 2.153070 3.226287 2.128831 7.333957 14.511197 34 H 5.897405 4.201168 4.476135 4.096541 11.191819 35 H 7.403140 6.850300 6.548766 5.492369 10.938722 36 H 6.016092 4.868584 4.027529 2.570483 9.722421 37 H 10.054415 8.028835 8.069448 3.351678 7.732023 38 H 11.851182 9.950837 9.796184 4.099229 5.634665 39 H 13.955156 12.179018 11.887287 5.847004 3.488627 40 H 12.498950 11.270517 10.564270 4.858674 3.489125 41 H 10.073084 8.790994 8.116788 2.463875 5.650745 42 H 3.931985 3.305296 2.070163 4.945589 12.132468 43 H 4.146400 2.796417 2.086419 5.126808 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630618 4.123184 2.682611 1.560804 0.000000 16 C 5.027049 5.057945 3.890939 2.586410 1.481570 17 C 5.719916 5.739300 4.980727 3.820056 2.454232 18 C 6.264845 5.854827 5.294713 4.365452 2.817881 19 C 5.707890 4.908284 4.480902 3.867207 2.423051 20 C 4.784331 3.852765 3.153162 2.665895 1.471870 21 C 5.472187 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671911 23 C 8.507206 8.406343 6.082081 4.783959 4.869879 24 C 8.797651 8.378421 6.036550 4.829439 4.723453 25 C 10.196742 9.648377 7.315935 6.184776 5.964492 26 C 11.283057 10.873759 8.500360 7.331511 7.180469 27 C 12.574988 12.065360 9.704805 8.582806 8.359107 28 C 12.881905 12.165030 9.877111 8.846305 8.506179 29 C 11.953309 11.093005 8.887905 7.932609 7.518625 30 C 10.588116 9.788326 7.558329 6.561281 6.185685 31 C 14.280931 13.503765 11.239450 10.244348 9.868248 32 H 1.080351 3.137398 4.463938 4.874092 5.393132 33 H 3.152702 1.080370 2.872493 4.071737 4.445097 34 H 5.139144 5.499838 4.171093 2.766626 2.224262 35 H 7.327442 6.902393 6.326132 5.358461 3.800513 36 H 5.940110 4.879569 2.758618 2.181562 2.210479 37 H 9.280032 9.329213 7.023305 5.722692 5.843272 38 H 11.212540 10.991458 8.603206 7.386083 7.349374 39 H 13.428841 13.007545 10.623234 9.478133 9.296649 40 H 12.382192 11.371263 9.271024 8.415039 7.923379 41 H 9.910832 8.973588 6.841006 5.935198 5.483876 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637684 2.650368 22 C 3.088661 4.138807 4.660416 4.590915 3.875236 23 C 4.716180 5.576352 6.321419 6.624163 6.135257 24 C 4.821175 5.567942 6.005739 6.185704 5.770427 25 C 6.076844 6.648549 6.898363 7.102612 6.836522 26 C 7.141302 7.694977 8.058701 8.378536 8.137123 27 C 8.349552 8.800202 9.030724 9.350277 9.200476 28 C 8.634024 8.990963 8.995852 9.219505 9.150242 29 C 7.788368 8.124719 7.982741 8.086324 8.024960 30 C 6.478076 6.914682 6.868653 6.946186 6.785710 31 C 10.000067 10.285158 10.206741 10.434578 10.433801 32 H 5.545698 6.157770 6.828643 6.428636 5.618127 33 H 5.553934 6.156164 6.029430 4.912720 3.902472 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705902 2.727290 37 H 5.538369 6.341830 7.176460 7.585399 7.140464 38 H 7.186272 7.809745 8.357243 8.746108 8.445505 39 H 9.207758 9.656205 9.958833 10.339657 10.193559 40 H 8.290167 8.542233 8.220135 8.237031 8.247862 41 H 5.938036 6.355212 6.159864 6.095638 5.929650 42 H 4.315860 5.255298 5.274305 4.259280 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401413 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488375 5.517933 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774695 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297638 7.325575 9.051973 9.463356 10.891979 33 H 5.004935 6.456844 8.791465 8.601508 9.775704 34 H 2.958617 3.054629 4.257745 4.665093 6.008814 35 H 4.881453 5.285989 6.701803 6.299239 7.006582 36 H 1.085500 2.132661 4.487574 3.914677 4.948962 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298001 4.843435 2.718705 2.735254 2.162814 39 H 8.230947 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899271 4.635135 3.406676 41 H 4.469088 3.733141 4.042998 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201653 7.348368 43 H 3.087500 4.117192 6.093029 6.141301 7.420378 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234806 13.615355 12.741331 11.366271 33 H 11.059129 12.181237 12.161592 11.016045 9.766798 34 H 6.927187 8.206845 8.663656 7.961025 6.633973 35 H 8.110546 8.966448 8.854982 7.865196 6.878503 36 H 6.272562 7.336755 7.316361 6.227186 4.935558 37 H 2.908946 4.244450 5.283742 5.315020 4.317030 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614894 9.729807 9.748691 8.658143 7.388884 43 H 8.522217 9.738168 9.983074 9.070100 7.753242 31 32 33 34 35 31 C 0.000000 32 H 15.027817 0.000000 33 H 13.451913 4.168890 0.000000 34 H 10.059782 5.528452 6.130685 0.000000 35 H 9.979580 7.858388 7.020311 4.186048 0.000000 36 H 8.635556 6.863322 4.858879 3.969630 5.129964 37 H 6.625992 9.746444 9.768510 4.952069 7.498998 38 H 4.586306 11.770613 11.274540 6.811261 8.469473 39 H 2.674192 14.048496 13.162282 8.984375 9.874863 40 H 2.674183 13.215461 11.196618 8.582985 8.040513 41 H 4.599892 10.737932 8.881057 6.244626 6.212894 42 H 11.057324 5.194254 2.568147 4.799897 6.247828 43 H 11.345540 4.809568 3.514780 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625611 2.241456 0.000000 39 H 8.337746 4.694555 2.459381 0.000000 40 H 6.546614 6.338036 4.959174 4.301958 0.000000 41 H 4.127724 4.792350 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848775 10.700285 8.921457 43 H 3.241829 6.968930 8.558056 10.611087 9.505084 41 42 43 41 H 0.000000 42 H 6.566562 0.000000 43 H 7.119013 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3780679040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1790 1299. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000143 -0.000001051 2 9 0.000000220 0.000001471 -0.000000047 3 9 0.000000243 0.000001295 0.000001018 4 8 0.000000062 0.000000869 -0.000000817 5 1 0.000000114 0.000001279 -0.000000901 6 7 0.000000377 0.000002571 0.000000095 7 7 0.000000253 0.000001923 -0.000000551 8 7 0.000000203 0.000001605 -0.000000083 9 7 -0.000000070 -0.000000695 -0.000000035 10 7 -0.000000452 -0.000003715 0.000000682 11 6 0.000000303 0.000002438 -0.000000384 12 6 0.000000273 0.000002019 0.000000385 13 6 0.000000128 0.000000968 -0.000000035 14 6 0.000000093 0.000000760 -0.000000208 15 6 0.000000147 0.000000884 0.000000210 16 6 0.000000107 0.000001079 -0.000000110 17 6 0.000000195 0.000001319 0.000000208 18 6 0.000000186 0.000001195 0.000000877 19 6 0.000000222 0.000001273 0.000001106 20 6 0.000000262 0.000001083 0.000000830 21 6 0.000000029 0.000000229 0.000000059 22 6 -0.000000052 -0.000000208 -0.000000307 23 6 -0.000000189 -0.000000836 -0.000001000 24 6 -0.000000182 -0.000001078 -0.000000416 25 6 -0.000000237 -0.000001629 -0.000000195 26 6 -0.000000356 -0.000002041 -0.000000564 27 6 -0.000000383 -0.000002498 -0.000000346 28 6 -0.000000356 -0.000002708 0.000000276 29 6 -0.000000279 -0.000002356 0.000000704 30 6 -0.000000199 -0.000001754 0.000000443 31 6 -0.000000392 -0.000003320 0.000000353 32 1 0.000000342 0.000002828 -0.000000737 33 1 0.000000305 0.000001873 0.000000779 34 1 0.000000099 0.000001016 -0.000000584 35 1 0.000000248 0.000001123 0.000001096 36 1 0.000000037 0.000000049 0.000000439 37 1 -0.000000241 -0.000001031 -0.000001377 38 1 -0.000000360 -0.000001943 -0.000001073 39 1 -0.000000451 -0.000002885 -0.000000690 40 1 -0.000000231 -0.000002441 0.000001112 41 1 -0.000000130 -0.000001469 0.000000719 42 1 0.000000143 0.000000831 0.000000444 43 1 0.000000075 0.000000772 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000032 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 31 57 58 59 60 94 DE= 1.14D-11 DEPred=-8.08D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 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 --- 0.00010 0.00178 0.00250 0.00310 0.00794 Eigenvalues --- 0.01194 0.01411 0.01574 0.01640 0.01766 Eigenvalues --- 0.01800 0.01892 0.01932 0.02024 0.02082 Eigenvalues --- 0.02101 0.02142 0.02155 0.02172 0.02193 Eigenvalues --- 0.02206 0.02225 0.02250 0.02291 0.02303 Eigenvalues --- 0.02469 0.02537 0.02582 0.02633 0.02804 Eigenvalues --- 0.02945 0.03348 0.04319 0.05118 0.05742 Eigenvalues --- 0.05797 0.05963 0.06687 0.06769 0.07452 Eigenvalues --- 0.07688 0.08425 0.09165 0.10373 0.12356 Eigenvalues --- 0.13135 0.14109 0.15276 0.15898 0.15946 Eigenvalues --- 0.15999 0.16007 0.16027 0.16052 0.16201 Eigenvalues --- 0.16445 0.16991 0.18144 0.19536 0.20689 Eigenvalues --- 0.21995 0.22191 0.22849 0.22889 0.23883 Eigenvalues --- 0.24048 0.24061 0.24672 0.24777 0.25133 Eigenvalues --- 0.25484 0.25970 0.27710 0.28399 0.29155 Eigenvalues --- 0.29332 0.30091 0.30813 0.32258 0.32504 Eigenvalues --- 0.33049 0.34211 0.34357 0.34812 0.34962 Eigenvalues --- 0.35046 0.35288 0.35358 0.35371 0.35433 Eigenvalues --- 0.35484 0.35616 0.35670 0.35907 0.35971 Eigenvalues --- 0.36169 0.36362 0.38858 0.39991 0.42132 Eigenvalues --- 0.42500 0.43698 0.45413 0.45844 0.46443 Eigenvalues --- 0.46934 0.47292 0.48120 0.49358 0.50170 Eigenvalues --- 0.51163 0.51883 0.52542 0.52852 0.53854 Eigenvalues --- 0.55158 0.56537 0.57042 0.58986 0.62072 Eigenvalues --- 0.64570 0.66843 1.29698 Eigenvalue 1 is 9.96D-05 Eigenvector: D87 D88 D85 D86 D76 1 0.49988 0.49671 0.47709 0.47393 -0.07099 D75 D78 D77 D80 D92 1 -0.06938 -0.06565 -0.06404 -0.06241 0.06186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.90793576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63902 0.36098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 -0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 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-0.00000 -3.14106 D108 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00040 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 0.000010 0.000004 NO Predicted change in Energy=-5.878722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645125 5.301646 7.296122 2 9 0 -1.111913 7.922358 3.842312 3 9 0 3.888816 9.620151 3.882903 4 8 0 3.114684 5.624690 4.903605 5 1 0 3.256990 5.387651 3.965561 6 7 0 5.257050 7.456359 0.950445 7 7 0 4.350002 6.052614 2.458233 8 7 0 4.951465 7.088128 3.082320 9 7 0 2.053996 7.542746 8.479279 10 7 0 -0.390178 9.412791 15.447089 11 6 0 4.556508 6.319395 1.181203 12 6 0 5.483769 7.914238 2.169965 13 6 0 4.939321 7.173534 4.534694 14 6 0 3.539415 6.927144 5.063155 15 6 0 2.419407 8.005657 4.927130 16 6 0 1.063408 7.509825 4.594761 17 6 0 0.117133 8.360870 4.154721 18 6 0 0.345904 9.792170 4.256749 19 6 0 1.633615 10.180302 4.202818 20 6 0 2.659044 9.344708 4.365065 21 6 0 3.075003 7.578029 6.296457 22 6 0 2.295484 6.918105 7.364544 23 6 0 1.007636 5.523153 8.871721 24 6 0 1.323199 6.765214 9.351004 25 6 0 0.953170 7.318332 10.667596 26 6 0 0.298546 6.535067 11.627763 27 6 0 -0.050198 7.068877 12.857970 28 6 0 0.258116 8.404358 13.144492 29 6 0 0.915219 9.196491 12.196874 30 6 0 1.258288 8.651965 10.968394 31 6 0 -0.101019 8.962907 14.419947 32 1 0 4.188763 5.671936 0.398438 33 1 0 6.011298 8.818225 2.437773 34 1 0 0.834141 6.459021 4.721725 35 1 0 -0.485294 10.428230 4.555987 36 1 0 3.702290 8.371921 6.689594 37 1 0 0.442989 4.734766 9.347408 38 1 0 0.061479 5.497337 11.420343 39 1 0 -0.556300 6.459270 13.597862 40 1 0 1.151749 10.229582 12.425615 41 1 0 1.766676 9.256008 10.226522 42 1 0 5.325773 8.148553 4.820413 43 1 0 5.584430 6.391671 4.944428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137917 0.000000 3 F 5.944215 5.281235 0.000000 4 O 2.826322 4.926433 4.195810 0.000000 5 H 3.701100 5.052450 4.280198 0.977940 0.000000 6 N 7.612910 7.010260 3.892733 4.855123 4.167819 7 N 5.593342 5.936677 3.869069 2.772900 1.977091 8 N 5.646196 6.167502 2.860297 2.971952 2.557925 9 N 2.567014 5.627481 5.367387 4.193976 5.144441 10 N 9.353194 11.722335 12.332201 11.738774 12.701538 11 C 6.848664 6.463899 4.317405 4.051883 3.210848 12 C 6.916524 6.804398 2.896234 4.281049 3.816589 13 C 4.688409 6.136576 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480518 2.912064 16 C 3.537202 2.338458 3.597659 2.803008 3.116299 17 C 4.643490 1.341807 3.985632 4.127084 4.328339 18 C 5.575891 2.406904 3.566732 5.045043 5.287627 19 C 5.776672 3.572981 2.345644 4.841309 5.065683 20 C 5.095633 4.064046 1.349329 3.786314 4.021871 21 C 2.868065 4.865352 3.264628 2.399405 3.203740 22 C 1.743728 5.002499 4.686319 2.898315 3.849659 23 C 1.714051 5.961848 7.069292 4.493985 5.398922 24 C 2.543267 6.133061 6.680807 4.928445 5.885595 25 C 3.989068 7.156390 7.742638 6.384681 7.345229 26 C 4.700822 8.032884 9.076929 7.346681 8.293269 27 C 6.077120 9.117991 10.128013 8.681824 9.635297 28 C 6.764174 9.414874 10.021834 9.154166 10.116647 29 C 6.302376 8.690879 8.839902 8.413511 9.367265 30 C 4.985967 7.545278 7.619793 7.027963 7.980616 31 C 8.197728 10.676657 11.286277 10.585141 11.547852 32 H 7.361063 6.709831 5.274454 4.631675 3.697754 33 H 7.418446 7.315425 2.690059 4.966827 4.657165 34 H 2.936789 2.588793 4.475198 2.435172 2.754962 35 H 6.191033 2.679809 4.498764 6.012877 6.305612 36 H 3.745182 5.611209 3.077399 3.329011 4.065036 37 H 2.444230 6.548630 8.099477 5.260922 6.108121 38 H 4.422153 8.042645 9.405270 7.197649 8.111541 39 H 6.774828 9.880288 11.141393 9.474320 10.414930 40 H 7.130195 9.171725 8.991155 9.035418 9.972405 41 H 4.923312 7.129027 6.699073 6.583087 7.508985 42 H 5.270785 6.515493 2.260392 3.356444 3.554323 43 H 4.715585 6.956916 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614010 6.142407 0.000000 10 N 15.680290 14.229212 13.668384 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412797 12 C 1.322227 2.198675 1.340968 7.190882 14.595579 13 C 3.609402 2.432169 1.454933 4.901140 12.349016 14 C 4.488287 2.864868 2.437931 3.775624 11.377443 15 C 4.916093 3.692834 3.264430 3.600774 10.979222 16 C 5.556126 4.182095 4.193125 4.008968 11.113379 17 C 6.124073 5.111095 5.112796 4.808592 11.352597 18 C 6.364512 5.766432 5.468302 5.080083 11.220937 19 C 5.579164 5.240242 4.671743 5.041978 11.450696 20 C 4.687764 4.163320 3.463060 4.532098 11.494070 21 C 5.775463 4.322554 3.753903 2.410065 9.955295 22 C 7.085285 5.389063 5.041883 1.300433 8.874895 23 C 9.194641 7.251521 7.177750 2.308167 7.766507 24 C 9.301734 7.561721 7.250172 1.377869 6.863496 25 C 10.628521 8.974082 8.577632 2.459860 5.388404 26 C 11.808500 10.036301 9.745776 3.742991 4.831447 27 C 13.042476 11.337948 10.980908 4.881098 3.508996 28 C 13.212980 11.682053 11.180666 5.072650 2.595991 29 C 12.180382 10.794573 10.188796 4.225186 3.509237 30 C 10.852598 9.420093 8.847334 2.838876 4.832701 31 C 14.574158 13.090607 12.553254 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564878 16.168568 33 H 2.153070 3.226287 2.128831 7.333954 14.511192 34 H 5.897403 4.201171 4.476135 4.096549 11.191833 35 H 7.403139 6.850305 6.548766 5.492380 10.938750 36 H 6.016092 4.868586 4.027529 2.570482 9.722418 37 H 10.054414 8.028836 8.069449 3.351678 7.732024 38 H 11.851181 9.950838 9.796184 4.099229 5.634665 39 H 13.955156 12.179018 11.887286 5.847004 3.488627 40 H 12.498952 11.270518 10.564267 4.858674 3.489125 41 H 10.073085 8.790996 8.116786 2.463875 5.650745 42 H 3.931986 3.305296 2.070163 4.945586 12.132462 43 H 4.146401 2.796415 2.086418 5.126803 12.455079 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622901 1.516482 0.000000 15 C 4.630621 4.123182 2.682611 1.560804 0.000000 16 C 5.027052 5.057942 3.890938 2.586410 1.481570 17 C 5.719919 5.739296 4.980727 3.820056 2.454232 18 C 6.264849 5.854823 5.294713 4.365452 2.817881 19 C 5.707894 4.908281 4.480902 3.867207 2.423051 20 C 4.784335 3.852763 3.153162 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610930 6.175847 3.881130 2.616073 2.671912 23 C 8.507207 8.406342 6.082081 4.783960 4.869879 24 C 8.797653 8.378420 6.036548 4.829439 4.723455 25 C 10.196743 9.648376 7.315932 6.184775 5.964496 26 C 11.283058 10.873758 8.500358 7.331510 7.180472 27 C 12.574989 12.065358 9.704802 8.582805 8.359110 28 C 12.881907 12.165028 9.877107 8.846304 8.506185 29 C 11.953312 11.093003 8.887899 7.932609 7.518633 30 C 10.588118 9.788324 7.558324 6.561280 6.185692 31 C 14.280934 13.503763 11.239445 10.244347 9.868255 32 H 1.080351 3.137398 4.463938 4.874093 5.393137 33 H 3.152702 1.080370 2.872493 4.071735 4.445092 34 H 5.139145 5.499834 4.171092 2.766626 2.224262 35 H 7.327446 6.902389 6.326132 5.358461 3.800513 36 H 5.940111 4.879568 2.758618 2.181562 2.210479 37 H 9.280032 9.329212 7.023305 5.722692 5.843271 38 H 11.212541 10.991457 8.603206 7.386084 7.349375 39 H 13.428842 13.007543 10.623231 9.478133 9.296652 40 H 12.382195 11.371261 9.271018 8.415038 7.923388 41 H 9.910835 8.973585 6.841000 5.935197 5.483884 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063349 3.637684 2.650368 22 C 3.088663 4.138810 4.660418 4.590916 3.875236 23 C 4.716181 5.576353 6.321420 6.624163 6.135257 24 C 4.821180 5.567950 6.005747 6.185709 5.770430 25 C 6.076853 6.648562 6.898376 7.102621 6.836527 26 C 7.141308 7.694987 8.058710 8.378542 8.137127 27 C 8.349561 8.800215 9.030737 9.350286 9.200480 28 C 8.634036 8.990981 8.995871 9.219518 9.150249 29 C 7.788383 8.124741 7.982764 8.086341 8.024969 30 C 6.478090 6.914702 6.868674 6.946201 6.785718 31 C 10.000081 10.285179 10.206763 10.434593 10.433809 32 H 5.545702 6.157776 6.828650 6.428643 5.618133 33 H 5.553928 6.156156 6.029422 4.912712 3.902466 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381913 3.705902 2.727290 37 H 5.538369 6.341830 7.176460 7.585398 7.140463 38 H 7.186274 7.809749 8.357246 8.746110 8.445506 39 H 9.207765 9.656215 9.958844 10.339664 10.193563 40 H 8.290184 8.542259 8.220163 8.237051 8.247873 41 H 5.938052 6.355236 6.159890 6.095657 5.929660 42 H 4.315860 5.255298 5.274305 4.259279 2.957968 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401413 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517933 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774695 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297640 7.325577 9.051974 9.463358 10.891982 33 H 5.004933 6.456841 8.791463 8.601505 9.775700 34 H 2.958617 3.054631 4.257747 4.665099 6.008823 35 H 4.881454 5.285991 6.701804 6.299248 7.006597 36 H 1.085500 2.132661 4.487574 3.914675 4.948960 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298001 4.843436 2.718705 2.735254 2.162814 39 H 8.230948 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899272 4.635135 3.406676 41 H 4.469088 3.733141 4.042998 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201651 7.348365 43 H 3.087500 4.117191 6.093029 6.141298 7.420372 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915391 13.234809 13.615359 12.741336 11.366276 33 H 11.059126 12.181234 12.161588 11.016041 9.766793 34 H 6.927193 8.206854 8.663668 7.961040 6.633986 35 H 8.110558 8.966464 8.855006 7.865225 6.878529 36 H 6.272561 7.336753 7.316358 6.227183 4.935555 37 H 2.908946 4.244450 5.283742 5.315020 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614892 9.729804 9.748686 8.658136 7.388879 43 H 8.522213 9.738162 9.983065 9.070089 7.753232 31 32 33 34 35 31 C 0.000000 32 H 15.027822 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059795 5.528454 6.130679 0.000000 35 H 9.979607 7.858394 7.020303 4.186048 0.000000 36 H 8.635553 6.863324 4.858877 3.969630 5.129965 37 H 6.625992 9.746445 9.768509 4.952070 7.498998 38 H 4.586306 11.770614 11.274538 6.811265 8.469478 39 H 2.674192 14.048498 13.162279 8.984382 9.874876 40 H 2.674183 13.215467 11.196613 8.583002 8.040548 41 H 4.599892 10.737938 8.881052 6.244641 6.212925 42 H 11.057319 5.194255 2.568147 4.799897 6.247828 43 H 11.345530 4.809566 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625612 2.241456 0.000000 39 H 8.337745 4.694555 2.459381 0.000000 40 H 6.546610 6.338036 4.959174 4.301958 0.000000 41 H 4.127720 4.792350 4.296570 4.958215 2.482336 42 H 2.485845 7.482593 8.848775 10.700283 8.921449 43 H 3.241828 6.968930 8.558055 10.611082 9.505071 41 42 43 41 H 0.000000 42 H 6.566555 0.000000 43 H 7.119002 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277563 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3777249255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 1790 1299. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 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 -0.000000072 -0.000000152 -0.000001036 2 9 0.000000258 0.000001493 -0.000000015 3 9 0.000000236 0.000001284 0.000001005 4 8 0.000000063 0.000000844 -0.000000810 5 1 0.000000092 0.000001284 -0.000000925 6 7 0.000000364 0.000002564 0.000000105 7 7 0.000000195 0.000001966 -0.000000563 8 7 0.000000224 0.000001560 -0.000000078 9 7 -0.000000129 -0.000000678 -0.000000034 10 7 -0.000000483 -0.000003718 0.000000632 11 6 0.000000263 0.000002456 -0.000000392 12 6 0.000000336 0.000002011 0.000000400 13 6 0.000000156 0.000000979 -0.000000025 14 6 0.000000086 0.000000782 -0.000000204 15 6 0.000000150 0.000000858 0.000000188 16 6 0.000000091 0.000001079 -0.000000150 17 6 0.000000154 0.000001347 0.000000194 18 6 0.000000172 0.000001140 0.000000903 19 6 0.000000201 0.000001323 0.000001129 20 6 0.000000303 0.000001079 0.000000796 21 6 0.000000057 0.000000234 0.000000096 22 6 -0.000000040 -0.000000222 -0.000000310 23 6 -0.000000168 -0.000000842 -0.000000976 24 6 -0.000000189 -0.000001067 -0.000000416 25 6 -0.000000227 -0.000001636 -0.000000200 26 6 -0.000000306 -0.000002045 -0.000000579 27 6 -0.000000377 -0.000002610 -0.000000380 28 6 -0.000000353 -0.000002723 0.000000214 29 6 -0.000000275 -0.000002300 0.000000605 30 6 -0.000000214 -0.000001783 0.000000423 31 6 -0.000000408 -0.000003246 0.000000550 32 1 0.000000321 0.000002841 -0.000000741 33 1 0.000000331 0.000001862 0.000000775 34 1 0.000000098 0.000001001 -0.000000575 35 1 0.000000261 0.000001123 0.000001099 36 1 0.000000039 0.000000057 0.000000439 37 1 -0.000000239 -0.000001032 -0.000001376 38 1 -0.000000326 -0.000001946 -0.000001052 39 1 -0.000000437 -0.000002894 -0.000000657 40 1 -0.000000270 -0.000002414 0.000001112 41 1 -0.000000157 -0.000001458 0.000000712 42 1 0.000000147 0.000000829 0.000000439 43 1 0.000000074 0.000000768 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001087 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 0.000000035 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 31 57 58 59 60 95 DE= -5.28D-11 DEPred=-5.88D-12 R= 8.97D+00 Trust test= 8.97D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 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 --- 0.00016 0.00186 0.00262 0.00336 0.00820 Eigenvalues --- 0.01150 0.01403 0.01592 0.01653 0.01763 Eigenvalues --- 0.01820 0.01914 0.01937 0.02034 0.02082 Eigenvalues --- 0.02101 0.02149 0.02167 0.02172 0.02193 Eigenvalues --- 0.02206 0.02219 0.02236 0.02297 0.02309 Eigenvalues --- 0.02455 0.02542 0.02587 0.02635 0.02805 Eigenvalues --- 0.02972 0.03325 0.04253 0.05203 0.05726 Eigenvalues --- 0.05782 0.05912 0.06709 0.06743 0.07449 Eigenvalues --- 0.08120 0.08497 0.09117 0.10260 0.12337 Eigenvalues --- 0.13158 0.14273 0.15228 0.15899 0.15969 Eigenvalues --- 0.16000 0.16010 0.16045 0.16054 0.16202 Eigenvalues --- 0.16435 0.16951 0.18133 0.19725 0.20692 Eigenvalues --- 0.21967 0.22177 0.22773 0.23136 0.23821 Eigenvalues --- 0.24001 0.24070 0.24657 0.24782 0.25174 Eigenvalues --- 0.25375 0.26071 0.27768 0.28892 0.29126 Eigenvalues --- 0.29896 0.30407 0.31041 0.32249 0.32567 Eigenvalues --- 0.33464 0.34285 0.34311 0.34816 0.34971 Eigenvalues --- 0.35030 0.35284 0.35358 0.35397 0.35434 Eigenvalues --- 0.35487 0.35616 0.35685 0.35911 0.35980 Eigenvalues --- 0.36327 0.36467 0.38722 0.39904 0.42136 Eigenvalues --- 0.42504 0.43746 0.45807 0.46021 0.46403 Eigenvalues --- 0.46623 0.47276 0.48034 0.49488 0.49523 Eigenvalues --- 0.50668 0.51853 0.52343 0.52552 0.53474 Eigenvalues --- 0.55081 0.55458 0.56782 0.58973 0.60936 Eigenvalues --- 0.64602 0.67641 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.66739408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63119 0.36881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 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D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.321218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645155 5.301631 7.296132 2 9 0 -1.111912 7.922371 3.842348 3 9 0 3.888823 9.620147 3.882905 4 8 0 3.114687 5.624685 4.903602 5 1 0 3.256981 5.387651 3.965554 6 7 0 5.257037 7.456366 0.950435 7 7 0 4.349978 6.052624 2.458220 8 7 0 4.951460 7.088126 3.082310 9 7 0 2.054005 7.542740 8.479279 10 7 0 -0.390219 9.412809 15.447065 11 6 0 4.556480 6.319410 1.181190 12 6 0 5.483770 7.914234 2.169957 13 6 0 4.939326 7.173526 4.534684 14 6 0 3.539422 6.927137 5.063153 15 6 0 2.419416 8.005654 4.927138 16 6 0 1.063414 7.509827 4.594778 17 6 0 0.117138 8.360877 4.154749 18 6 0 0.345915 9.792176 4.256781 19 6 0 1.633626 10.180304 4.202840 20 6 0 2.659054 9.344706 4.365076 21 6 0 3.075019 7.578020 6.296460 22 6 0 2.295502 6.918095 7.364548 23 6 0 1.007660 5.523141 8.871728 24 6 0 1.323211 6.765207 9.351006 25 6 0 0.953172 7.318330 10.667593 26 6 0 0.298552 6.535065 11.627763 27 6 0 -0.050202 7.068880 12.857964 28 6 0 0.258097 8.404367 13.144478 29 6 0 0.915196 9.196499 12.196857 30 6 0 1.258275 8.651968 10.968383 31 6 0 -0.101050 8.962921 14.419928 32 1 0 4.188722 5.671961 0.398424 33 1 0 6.011312 8.818212 2.437766 34 1 0 0.834145 6.459024 4.721741 35 1 0 -0.485280 10.428237 4.556028 36 1 0 3.702310 8.371909 6.689596 37 1 0 0.443018 4.734752 9.347418 38 1 0 0.061497 5.497331 11.420349 39 1 0 -0.556301 6.459273 13.597858 40 1 0 1.151714 10.229595 12.425592 41 1 0 1.766660 9.256012 10.226508 42 1 0 5.325783 8.148541 4.820406 43 1 0 5.584435 6.391658 4.944411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137929 0.000000 3 F 5.944219 5.281235 0.000000 4 O 2.826320 4.926435 4.195810 0.000000 5 H 3.701099 5.052446 4.280195 0.977940 0.000000 6 N 7.612913 7.010266 3.892729 4.855126 4.167822 7 N 5.593339 5.936667 3.869057 2.772899 1.977090 8 N 5.646194 6.167504 2.860293 2.971952 2.557928 9 N 2.567014 5.627457 5.367385 4.193977 5.144441 10 N 9.353194 11.722273 12.332192 11.738776 12.701537 11 C 6.848664 6.463893 4.317394 4.051883 3.210849 12 C 6.916525 6.804409 2.896236 4.281052 3.816592 13 C 4.688405 6.136577 2.741227 2.421635 2.518638 14 C 3.349136 4.910780 2.960974 1.379217 1.911679 15 C 3.677411 3.695130 2.419951 2.480518 2.912060 16 C 3.537212 2.338458 3.597658 2.803008 3.116294 17 C 4.643501 1.341807 3.985632 4.127084 4.328334 18 C 5.575901 2.406904 3.566732 5.045043 5.287623 19 C 5.776680 3.572982 2.345644 4.841309 5.065679 20 C 5.095639 4.064046 1.349328 3.786314 4.021867 21 C 2.868065 4.865350 3.264629 2.399405 3.203739 22 C 1.743728 5.002492 4.686319 2.898315 3.849658 23 C 1.714051 5.961841 7.069293 4.493985 5.398921 24 C 2.543267 6.133038 6.680806 4.928446 5.885594 25 C 3.989068 7.156354 7.742634 6.384683 7.345228 26 C 4.700822 8.032852 9.076927 7.346683 8.293269 27 C 6.077120 9.117950 10.128009 8.681826 9.635297 28 C 6.764174 9.414822 10.021828 9.154168 10.116646 29 C 6.302376 8.690822 8.839894 8.413513 9.367264 30 C 4.985966 7.545228 7.619786 7.027964 7.980614 31 C 8.197728 10.676599 11.286269 10.585143 11.547851 32 H 7.361063 6.709820 5.274440 4.631675 3.697754 33 H 7.418449 7.315444 2.690072 4.966830 4.657169 34 H 2.936798 2.588794 4.475198 2.435173 2.754958 35 H 6.191043 2.679809 4.498764 6.012876 6.305607 36 H 3.745181 5.611207 3.077401 3.329012 4.065036 37 H 2.444230 6.548627 8.099479 5.260922 6.108120 38 H 4.422153 8.042624 9.405269 7.197651 8.111542 39 H 6.774828 9.880249 11.141390 9.474323 10.414931 40 H 7.130194 9.171661 8.991145 9.035419 9.972403 41 H 4.923311 7.128974 6.699065 6.583088 7.508983 42 H 5.270781 6.515495 2.260395 3.356444 3.554325 43 H 4.715578 6.956916 3.798030 2.586420 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614006 6.142409 0.000000 10 N 15.680288 14.229209 13.668388 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811595 15.412791 12 C 1.322227 2.198675 1.340968 7.190885 14.595583 13 C 3.609402 2.432170 1.454933 4.901145 12.349028 14 C 4.488288 2.864865 2.437931 3.775625 11.377445 15 C 4.916093 3.692824 3.264428 3.600766 10.979207 16 C 5.556129 4.182084 4.193125 4.008953 11.113349 17 C 6.124077 5.111084 5.112796 4.808572 11.352549 18 C 6.364515 5.766419 5.468301 5.080061 11.220885 19 C 5.579165 5.240230 4.671742 5.041963 11.450658 20 C 4.687762 4.163307 3.463058 4.532089 11.494050 21 C 5.775464 4.322549 3.753903 2.410065 9.955295 22 C 7.085285 5.389060 5.041883 1.300433 8.874895 23 C 9.194642 7.251519 7.177750 2.308167 7.766507 24 C 9.301735 7.561718 7.250173 1.377869 6.863496 25 C 10.628521 8.974079 8.577634 2.459860 5.388404 26 C 11.808501 10.036300 9.745778 3.742991 4.831447 27 C 13.042476 11.337947 10.980911 4.881098 3.508996 28 C 13.212978 11.682050 11.180670 5.072650 2.595991 29 C 12.180380 10.794569 10.188800 4.225186 3.509237 30 C 10.852596 9.420089 8.847336 2.838875 4.832701 31 C 14.574156 13.090604 12.553258 6.477074 1.158028 32 H 2.151770 2.100873 3.128983 8.564872 16.168557 33 H 2.153070 3.226287 2.128831 7.333961 14.511202 34 H 5.897407 4.201163 4.476135 4.096534 11.191805 35 H 7.403142 6.850293 6.548765 5.492355 10.938684 36 H 6.016092 4.868582 4.027529 2.570485 9.722424 37 H 10.054416 8.028834 8.069449 3.351678 7.732024 38 H 11.851183 9.950838 9.796186 4.099229 5.634665 39 H 13.955157 12.179018 11.887289 5.847004 3.488627 40 H 12.498948 11.270514 10.564271 4.858674 3.489125 41 H 10.073082 8.790991 8.116788 2.463875 5.650745 42 H 3.931985 3.305296 2.070163 4.945592 12.132474 43 H 4.146400 2.796420 2.086419 5.126813 12.455102 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622904 1.516482 0.000000 15 C 4.630614 4.123186 2.682611 1.560804 0.000000 16 C 5.027045 5.057949 3.890939 2.586410 1.481570 17 C 5.719912 5.739305 4.980727 3.820057 2.454232 18 C 6.264840 5.854832 5.294713 4.365452 2.817880 19 C 5.707884 4.908288 4.480902 3.867207 2.423051 20 C 4.784325 3.852768 3.153162 2.665895 1.471870 21 C 5.472185 4.789900 2.596750 1.469817 1.577253 22 C 6.610927 6.175850 3.881131 2.616073 2.671911 23 C 8.507206 8.406344 6.082082 4.783959 4.869879 24 C 8.797650 8.378423 6.036552 4.829440 4.723450 25 C 10.196740 9.648379 7.315938 6.184776 5.964487 26 C 11.283056 10.873761 8.500364 7.331511 7.180465 27 C 12.574986 12.065362 9.704810 8.582807 8.359101 28 C 12.881902 12.165032 9.877117 8.846305 8.506172 29 C 11.953305 11.093007 8.887910 7.932610 7.518618 30 C 10.588112 9.788327 7.558333 6.561281 6.185678 31 C 14.280928 13.503768 11.239456 10.244349 9.868240 32 H 1.080351 3.137398 4.463938 4.874090 5.393126 33 H 3.152702 1.080370 2.872492 4.071739 4.445103 34 H 5.139141 5.499841 4.171093 2.766626 2.224262 35 H 7.327437 6.902398 6.326132 5.358460 3.800512 36 H 5.940109 4.879570 2.758619 2.181562 2.210479 37 H 9.280032 9.329214 7.023305 5.722692 5.843272 38 H 11.212540 10.991461 8.603210 7.386085 7.349371 39 H 13.428840 13.007548 10.623238 9.478134 9.296643 40 H 12.382187 11.371264 9.271030 8.415039 7.923370 41 H 9.910827 8.973589 6.841010 5.935198 5.483868 42 H 4.145049 2.665471 1.087033 2.177577 2.911834 43 H 3.901761 3.166380 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063347 3.637683 2.650368 22 C 3.088659 4.138804 4.660412 4.590912 3.875235 23 C 4.716178 5.576349 6.321416 6.624161 6.135257 24 C 4.821168 5.567931 6.005728 6.185697 5.770423 25 C 6.076833 6.648533 6.898346 7.102600 6.836516 26 C 7.141292 7.694962 8.058684 8.378524 8.137117 27 C 8.349540 8.800183 9.030703 9.350262 9.200468 28 C 8.634009 8.990940 8.995826 9.219486 9.150232 29 C 7.788353 8.124695 7.982714 8.086304 8.024949 30 C 6.478063 6.914661 6.868630 6.946169 6.785701 31 C 10.000051 10.285133 10.206713 10.434558 10.433790 32 H 5.545691 6.157763 6.828635 6.428628 5.618119 33 H 5.553942 6.156174 6.029440 4.912730 3.902481 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381910 3.705900 2.727290 37 H 5.538368 6.341829 7.176458 7.585398 7.140464 38 H 7.186265 7.809733 8.357230 8.746099 8.445500 39 H 9.207747 9.656186 9.958813 10.339642 10.193552 40 H 8.290150 8.542207 8.220105 8.237009 8.247850 41 H 5.938022 6.355191 6.159840 6.095620 5.929640 42 H 4.315861 5.255299 5.274305 4.259280 2.957969 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517932 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774695 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297636 7.325573 9.051972 9.463353 10.891976 33 H 5.004939 6.456847 8.791467 8.601511 9.775708 34 H 2.958616 3.054627 4.257744 4.665086 6.008805 35 H 4.881452 5.285984 6.701799 6.299225 7.006560 36 H 1.085500 2.132661 4.487574 3.914678 4.948964 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298001 4.843436 2.718705 2.735254 2.162814 39 H 8.230948 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899271 4.635135 3.406676 41 H 4.469087 3.733141 4.042998 2.677173 2.147307 42 H 2.751394 4.143581 6.477046 6.201655 7.348372 43 H 3.087500 4.117193 6.093030 6.141306 7.420386 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915386 13.234803 13.615350 12.741325 11.366265 33 H 11.059133 12.181241 12.161597 11.016050 9.766802 34 H 6.927178 8.206834 8.663643 7.961012 6.633960 35 H 8.110525 8.966422 8.854950 7.865163 6.878475 36 H 6.272564 7.336757 7.316363 6.227189 4.935560 37 H 2.908947 4.244450 5.283743 5.315020 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614898 9.729811 9.748696 8.658148 7.388889 43 H 8.522225 9.738177 9.983085 9.070111 7.753251 31 32 33 34 35 31 C 0.000000 32 H 15.027812 0.000000 33 H 13.451918 4.168890 0.000000 34 H 10.059768 5.528447 6.130691 0.000000 35 H 9.979544 7.858379 7.020322 4.186048 0.000000 36 H 8.635558 6.863320 4.858882 3.969629 5.129961 37 H 6.625992 9.746443 9.768513 4.952069 7.498995 38 H 4.586306 11.770612 11.274544 6.811255 8.469457 39 H 2.674192 14.048493 13.162287 8.984364 9.874838 40 H 2.674183 13.215454 11.196623 8.582971 8.040476 41 H 4.599892 10.737925 8.881061 6.244613 6.212865 42 H 11.057330 5.194254 2.568147 4.799898 6.247828 43 H 11.345552 4.809571 3.514776 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625613 2.241457 0.000000 39 H 8.337747 4.694556 2.459381 0.000000 40 H 6.546617 6.338036 4.959174 4.301958 0.000000 41 H 4.127727 4.792350 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848778 10.700290 8.921463 43 H 3.241830 6.968930 8.558063 10.611096 9.505096 41 42 43 41 H 0.000000 42 H 6.566566 0.000000 43 H 7.119022 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277572 0.0637769 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3785052653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000019 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2037 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2320 1460. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 -0.000000116 -0.000001093 2 9 0.000000163 0.000001455 -0.000000099 3 9 0.000000232 0.000001305 0.000001045 4 8 0.000000050 0.000000917 -0.000000787 5 1 0.000000146 0.000001268 -0.000000900 6 7 0.000000392 0.000002581 0.000000104 7 7 0.000000304 0.000001854 -0.000000549 8 7 0.000000185 0.000001662 -0.000000030 9 7 -0.000000001 -0.000000710 -0.000000052 10 7 -0.000000420 -0.000003724 0.000000729 11 6 0.000000368 0.000002461 -0.000000378 12 6 0.000000197 0.000002003 0.000000273 13 6 0.000000095 0.000000961 -0.000000024 14 6 0.000000094 0.000000720 -0.000000197 15 6 0.000000105 0.000000903 0.000000250 16 6 0.000000154 0.000001083 -0.000000052 17 6 0.000000247 0.000001235 0.000000264 18 6 0.000000189 0.000001263 0.000000826 19 6 0.000000269 0.000001242 0.000001080 20 6 0.000000253 0.000001060 0.000000854 21 6 -0.000000026 0.000000232 -0.000000019 22 6 -0.000000058 -0.000000193 -0.000000288 23 6 -0.000000224 -0.000000840 -0.000001027 24 6 -0.000000172 -0.000001076 -0.000000389 25 6 -0.000000252 -0.000001631 -0.000000208 26 6 -0.000000365 -0.000002057 -0.000000546 27 6 -0.000000361 -0.000002429 -0.000000311 28 6 -0.000000360 -0.000002692 0.000000344 29 6 -0.000000300 -0.000002395 0.000000748 30 6 -0.000000215 -0.000001706 0.000000447 31 6 -0.000000388 -0.000003363 0.000000204 32 1 0.000000370 0.000002824 -0.000000724 33 1 0.000000274 0.000001879 0.000000783 34 1 0.000000104 0.000001052 -0.000000588 35 1 0.000000227 0.000001143 0.000001086 36 1 0.000000032 0.000000030 0.000000440 37 1 -0.000000248 -0.000001036 -0.000001371 38 1 -0.000000360 -0.000001946 -0.000001082 39 1 -0.000000440 -0.000002892 -0.000000702 40 1 -0.000000219 -0.000002451 0.000001105 41 1 -0.000000131 -0.000001474 0.000000711 42 1 0.000000137 0.000000829 0.000000445 43 1 0.000000084 0.000000770 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000073 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 31 57 58 59 60 96 DE= 2.73D-11 DEPred=-1.32D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 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 --- 0.00011 0.00180 0.00270 0.00318 0.00795 Eigenvalues --- 0.01240 0.01414 0.01581 0.01644 0.01766 Eigenvalues --- 0.01794 0.01880 0.01934 0.02027 0.02084 Eigenvalues --- 0.02100 0.02142 0.02154 0.02172 0.02193 Eigenvalues --- 0.02206 0.02227 0.02273 0.02291 0.02300 Eigenvalues --- 0.02493 0.02537 0.02585 0.02636 0.02792 Eigenvalues --- 0.02964 0.03353 0.04313 0.05122 0.05751 Eigenvalues --- 0.05787 0.05980 0.06698 0.06765 0.07448 Eigenvalues --- 0.07658 0.08423 0.09159 0.10471 0.12367 Eigenvalues --- 0.13123 0.13940 0.15300 0.15898 0.15939 Eigenvalues --- 0.16001 0.16007 0.16028 0.16053 0.16202 Eigenvalues --- 0.16448 0.17003 0.18148 0.19566 0.20689 Eigenvalues --- 0.21991 0.22205 0.22845 0.22957 0.23882 Eigenvalues --- 0.24024 0.24065 0.24673 0.24782 0.25142 Eigenvalues --- 0.25446 0.25974 0.27656 0.28195 0.29133 Eigenvalues --- 0.29321 0.30135 0.30828 0.32250 0.32513 Eigenvalues --- 0.33005 0.34144 0.34338 0.34803 0.34973 Eigenvalues --- 0.35039 0.35290 0.35359 0.35377 0.35434 Eigenvalues --- 0.35483 0.35621 0.35675 0.35919 0.35977 Eigenvalues --- 0.36164 0.36368 0.38848 0.39993 0.42151 Eigenvalues --- 0.42502 0.43685 0.45484 0.45857 0.46451 Eigenvalues --- 0.46883 0.47220 0.48147 0.49361 0.50112 Eigenvalues --- 0.51051 0.51853 0.52573 0.52710 0.53818 Eigenvalues --- 0.55184 0.56502 0.56776 0.59008 0.61765 Eigenvalues --- 0.64563 0.66760 1.29688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.42554010D-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: 0.45351 0.54649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 -0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.94949 -0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 0.00000 0.00000 0.00000 2.78143 R25 2.98058 0.00000 -0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 -0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 0.00000 -0.00000 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-0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.547947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645116 5.301650 7.296119 2 9 0 -1.111913 7.922355 3.842301 3 9 0 3.888815 9.620152 3.882904 4 8 0 3.114683 5.624691 4.903606 5 1 0 3.256992 5.387651 3.965562 6 7 0 5.257055 7.456357 0.950448 7 7 0 4.350007 6.052612 2.458236 8 7 0 4.951467 7.088128 3.082323 9 7 0 2.053993 7.542747 8.479279 10 7 0 -0.390166 9.412786 15.447095 11 6 0 4.556515 6.319392 1.181206 12 6 0 5.483771 7.914238 2.169968 13 6 0 4.939320 7.173536 4.534696 14 6 0 3.539413 6.927146 5.063155 15 6 0 2.419404 8.005658 4.927128 16 6 0 1.063406 7.509825 4.594757 17 6 0 0.117132 8.360868 4.154713 18 6 0 0.345902 9.792169 4.256741 19 6 0 1.633612 10.180301 4.202811 20 6 0 2.659042 9.344709 4.365062 21 6 0 3.074998 7.578031 6.296456 22 6 0 2.295479 6.918107 7.364543 23 6 0 1.007629 5.523156 8.871719 24 6 0 1.323195 6.765216 9.351003 25 6 0 0.953169 7.318333 10.667597 26 6 0 0.298545 6.535067 11.627764 27 6 0 -0.050195 7.068876 12.857972 28 6 0 0.258121 8.404356 13.144496 29 6 0 0.915224 9.196489 12.196877 30 6 0 1.258289 8.651964 10.968396 31 6 0 -0.101010 8.962904 14.419952 32 1 0 4.188774 5.671932 0.398441 33 1 0 6.011296 8.818227 2.437776 34 1 0 0.834140 6.459021 4.721721 35 1 0 -0.485298 10.428229 4.555975 36 1 0 3.702284 8.371924 6.689593 37 1 0 0.442981 4.734769 9.347406 38 1 0 0.061476 5.497338 11.420343 39 1 0 -0.556297 6.459269 13.597864 40 1 0 1.151756 10.229580 12.425620 41 1 0 1.766677 9.256008 10.226524 42 1 0 5.325770 8.148555 4.820416 43 1 0 5.584429 6.391674 4.944433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137914 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826322 4.926433 4.195810 0.000000 5 H 3.701101 5.052450 4.280199 0.977940 0.000000 6 N 7.612910 7.010258 3.892735 4.855123 4.167819 7 N 5.593343 5.936678 3.869072 2.772900 1.977091 8 N 5.646196 6.167501 2.860298 2.971951 2.557925 9 N 2.567014 5.627488 5.367387 4.193976 5.144442 10 N 9.353194 11.722353 12.332202 11.738773 12.701538 11 C 6.848664 6.463899 4.317408 4.051882 3.210848 12 C 6.916524 6.804396 2.896234 4.281049 3.816588 13 C 4.688410 6.136575 2.741227 2.421635 2.518636 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677404 3.695130 2.419951 2.480518 2.912065 16 C 3.537200 2.338458 3.597659 2.803007 3.116300 17 C 4.643488 1.341807 3.985632 4.127083 4.328339 18 C 5.575889 2.406904 3.566732 5.045042 5.287628 19 C 5.776670 3.572981 2.345644 4.841308 5.065683 20 C 5.095632 4.064046 1.349329 3.786314 4.021872 21 C 2.868065 4.865353 3.264627 2.399405 3.203740 22 C 1.743728 5.002501 4.686318 2.898315 3.849659 23 C 1.714051 5.961850 7.069292 4.493986 5.398923 24 C 2.543267 6.133068 6.680807 4.928445 5.885595 25 C 3.989068 7.156400 7.742638 6.384681 7.345230 26 C 4.700822 8.032895 9.076930 7.346681 8.293269 27 C 6.077120 9.118004 10.128014 8.681824 9.635298 28 C 6.764174 9.414890 10.021835 9.154166 10.116648 29 C 6.302376 8.690894 8.839903 8.413511 9.367266 30 C 4.985966 7.545291 7.619794 7.027963 7.980616 31 C 8.197728 10.676674 11.286278 10.585140 11.547852 32 H 7.361063 6.709833 5.274457 4.631675 3.697754 33 H 7.418446 7.315421 2.690057 4.966826 4.657164 34 H 2.936787 2.588793 4.475199 2.435172 2.754963 35 H 6.191031 2.679809 4.498764 6.012876 6.305612 36 H 3.745183 5.611210 3.077397 3.329011 4.065036 37 H 2.444230 6.548632 8.099477 5.260923 6.108122 38 H 4.422153 8.042653 9.405270 7.197649 8.111542 39 H 6.774828 9.880301 11.141394 9.474320 10.414930 40 H 7.130195 9.171741 8.991156 9.035418 9.972405 41 H 4.923312 7.129040 6.699074 6.583087 7.508986 42 H 5.270786 6.515492 2.260391 3.356444 3.554323 43 H 4.715588 6.956916 3.798028 2.586422 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614010 6.142407 0.000000 10 N 15.680290 14.229212 13.668382 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412798 12 C 1.322227 2.198675 1.340968 7.190881 14.595577 13 C 3.609402 2.432169 1.454933 4.901138 12.349012 14 C 4.488287 2.864869 2.437931 3.775624 11.377443 15 C 4.916093 3.692836 3.264430 3.600776 10.979226 16 C 5.556125 4.182096 4.193125 4.008972 11.113388 17 C 6.124072 5.111097 5.112795 4.808598 11.352611 18 C 6.364512 5.766434 5.468301 5.080089 11.220952 19 C 5.579164 5.240244 4.671743 5.041982 11.450706 20 C 4.687764 4.163322 3.463060 4.532100 11.494075 21 C 5.775463 4.322555 3.753903 2.410065 9.955295 22 C 7.085285 5.389064 5.041883 1.300433 8.874895 23 C 9.194641 7.251522 7.177750 2.308167 7.766507 24 C 9.301734 7.561721 7.250171 1.377869 6.863496 25 C 10.628521 8.974082 8.577631 2.459860 5.388404 26 C 11.808500 10.036302 9.745775 3.742991 4.831447 27 C 13.042476 11.337949 10.980907 4.881098 3.508996 28 C 13.212980 11.682053 11.180665 5.072650 2.595991 29 C 12.180383 10.794574 10.188795 4.225186 3.509237 30 C 10.852598 9.420094 8.847332 2.838876 4.832701 31 C 14.574158 13.090607 12.553252 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564880 16.168570 33 H 2.153070 3.226287 2.128831 7.333952 14.511189 34 H 5.897402 4.201172 4.476134 4.096553 11.191841 35 H 7.403139 6.850307 6.548766 5.492387 10.938769 36 H 6.016092 4.868586 4.027529 2.570481 9.722416 37 H 10.054414 8.028837 8.069449 3.351678 7.732024 38 H 11.851181 9.950838 9.796183 4.099229 5.634665 39 H 13.955156 12.179019 11.887284 5.847004 3.488627 40 H 12.498952 11.270519 10.564266 4.858674 3.489125 41 H 10.073086 8.790997 8.116785 2.463875 5.650745 42 H 3.931986 3.305296 2.070163 4.945585 12.132457 43 H 4.146400 2.796414 2.086418 5.126800 12.455072 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622901 1.516482 0.000000 15 C 4.630622 4.123182 2.682611 1.560805 0.000000 16 C 5.027053 5.057941 3.890938 2.586410 1.481570 17 C 5.719920 5.739294 4.980726 3.820056 2.454232 18 C 6.264850 5.854822 5.294713 4.365452 2.817881 19 C 5.707896 4.908280 4.480902 3.867207 2.423051 20 C 4.784337 3.852762 3.153162 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610930 6.175847 3.881130 2.616073 2.671912 23 C 8.507207 8.406342 6.082081 4.783960 4.869879 24 C 8.797653 8.378419 6.036547 4.829439 4.723457 25 C 10.196744 9.648375 7.315930 6.184775 5.964499 26 C 11.283058 10.873757 8.500355 7.331510 7.180474 27 C 12.574990 12.065357 9.704799 8.582805 8.359113 28 C 12.881909 12.165027 9.877104 8.846304 8.506188 29 C 11.953313 11.093002 8.887896 7.932608 7.518636 30 C 10.588120 9.788323 7.558322 6.561280 6.185695 31 C 14.280935 13.503762 11.239441 10.244347 9.868258 32 H 1.080351 3.137398 4.463938 4.874094 5.393139 33 H 3.152702 1.080370 2.872493 4.071734 4.445091 34 H 5.139145 5.499833 4.171092 2.766626 2.224262 35 H 7.327447 6.902388 6.326132 5.358461 3.800513 36 H 5.940112 4.879568 2.758618 2.181562 2.210478 37 H 9.280033 9.329212 7.023305 5.722692 5.843271 38 H 11.212541 10.991456 8.603204 7.386083 7.349377 39 H 13.428842 13.007542 10.623229 9.478133 9.296654 40 H 12.382196 11.371259 9.271014 8.415037 7.923392 41 H 9.910837 8.973584 6.840998 5.935197 5.483888 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901757 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734818 4.063349 3.637684 2.650368 22 C 3.088664 4.138811 4.660420 4.590917 3.875236 23 C 4.716182 5.576355 6.321422 6.624164 6.135258 24 C 4.821184 5.567955 6.005752 6.185713 5.770432 25 C 6.076858 6.648570 6.898385 7.102627 6.836530 26 C 7.141314 7.694995 8.058719 8.378548 8.137129 27 C 8.349568 8.800225 9.030748 9.350293 9.200484 28 C 8.634044 8.990993 8.995884 9.219527 9.150254 29 C 7.788391 8.124753 7.982777 8.086350 8.024973 30 C 6.478097 6.914713 6.868685 6.946209 6.785722 31 C 10.000089 10.285192 10.206776 10.434603 10.433814 32 H 5.545704 6.157778 6.828652 6.428645 5.618136 33 H 5.553926 6.156153 6.029419 4.912709 3.902464 34 H 1.082992 2.110124 3.400655 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381914 3.705903 2.727290 37 H 5.538370 6.341832 7.176461 7.585399 7.140463 38 H 7.186279 7.809755 8.357253 8.746115 8.445508 39 H 9.207771 9.656225 9.958854 10.339671 10.193567 40 H 8.290193 8.542273 8.220177 8.237062 8.247878 41 H 5.938059 6.355246 6.159901 6.095665 5.929664 42 H 4.315860 5.255297 5.274304 4.259279 2.957968 43 H 4.670351 5.864530 6.283188 5.523826 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401413 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517933 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774695 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297641 7.325578 9.051975 9.463360 10.891984 33 H 5.004932 6.456840 8.791462 8.601503 9.775699 34 H 2.958617 3.054633 4.257749 4.665103 6.008829 35 H 4.881455 5.285993 6.701806 6.299254 7.006608 36 H 1.085500 2.132660 4.487573 3.914675 4.948959 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298001 4.843436 2.718705 2.735254 2.162814 39 H 8.230947 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899272 4.635135 3.406676 41 H 4.469088 3.733142 4.042998 2.677174 2.147307 42 H 2.751394 4.143579 6.477046 6.201650 7.348363 43 H 3.087500 4.117191 6.093029 6.141296 7.420369 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915392 13.234811 13.615362 12.741339 11.366278 33 H 11.059124 12.181231 12.161586 11.016038 9.766791 34 H 6.927199 8.206861 8.663675 7.961047 6.633993 35 H 8.110568 8.966477 8.855022 7.865242 6.878543 36 H 6.272560 7.336752 7.316357 6.227181 4.935553 37 H 2.908946 4.244450 5.283743 5.315021 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614890 9.729801 9.748682 8.658133 7.388876 43 H 8.522209 9.738157 9.983060 9.070083 7.753227 31 32 33 34 35 31 C 0.000000 32 H 15.027825 0.000000 33 H 13.451906 4.168890 0.000000 34 H 10.059803 5.528455 6.130677 0.000000 35 H 9.979624 7.858397 7.020300 4.186048 0.000000 36 H 8.635552 6.863324 4.858876 3.969631 5.129966 37 H 6.625993 9.746445 9.768508 4.952071 7.498999 38 H 4.586306 11.770615 11.274537 6.811269 8.469486 39 H 2.674192 14.048500 13.162277 8.984388 9.874889 40 H 2.674183 13.215470 11.196610 8.583010 8.040567 41 H 4.599892 10.737940 8.881049 6.244647 6.212939 42 H 11.057315 5.194255 2.568147 4.799897 6.247828 43 H 11.345524 4.809565 3.514783 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625611 2.241456 0.000000 39 H 8.337743 4.694555 2.459381 0.000000 40 H 6.546608 6.338036 4.959174 4.301958 0.000000 41 H 4.127718 4.792350 4.296570 4.958215 2.482336 42 H 2.485845 7.482593 8.848773 10.700280 8.921445 43 H 3.241827 6.968931 8.558052 10.611077 9.505065 41 42 43 41 H 0.000000 42 H 6.566552 0.000000 43 H 7.118997 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277560 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3775146166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000025 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1924 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2913 867. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000084 -0.000000155 -0.000001054 2 9 0.000000280 0.000001504 -0.000000012 3 9 0.000000269 0.000001291 0.000000997 4 8 0.000000071 0.000000821 -0.000000744 5 1 0.000000101 0.000001283 -0.000000956 6 7 0.000000358 0.000002554 0.000000180 7 7 0.000000187 0.000001922 -0.000000532 8 7 0.000000235 0.000001555 -0.000000042 9 7 -0.000000116 -0.000000659 -0.000000010 10 7 -0.000000478 -0.000003711 0.000000649 11 6 0.000000339 0.000002539 -0.000000433 12 6 0.000000285 0.000002014 0.000000274 13 6 0.000000175 0.000000962 -0.000000045 14 6 0.000000014 0.000000783 -0.000000186 15 6 0.000000161 0.000000963 0.000000145 16 6 0.000000152 0.000001037 -0.000000129 17 6 0.000000072 0.000001316 0.000000171 18 6 0.000000271 0.000001217 0.000000864 19 6 0.000000269 0.000001213 0.000001170 20 6 0.000000129 0.000001106 0.000000805 21 6 0.000000098 0.000000233 0.000000089 22 6 -0.000000059 -0.000000246 -0.000000287 23 6 -0.000000162 -0.000000865 -0.000000981 24 6 -0.000000184 -0.000001064 -0.000000445 25 6 -0.000000229 -0.000001647 -0.000000210 26 6 -0.000000339 -0.000002048 -0.000000543 27 6 -0.000000374 -0.000002615 -0.000000406 28 6 -0.000000362 -0.000002676 0.000000291 29 6 -0.000000270 -0.000002339 0.000000605 30 6 -0.000000197 -0.000001735 0.000000439 31 6 -0.000000396 -0.000003289 0.000000463 32 1 0.000000323 0.000002832 -0.000000723 33 1 0.000000330 0.000001856 0.000000774 34 1 0.000000091 0.000000989 -0.000000574 35 1 0.000000223 0.000001125 0.000001107 36 1 0.000000033 0.000000053 0.000000445 37 1 -0.000000239 -0.000001014 -0.000001375 38 1 -0.000000336 -0.000001940 -0.000001062 39 1 -0.000000443 -0.000002888 -0.000000663 40 1 -0.000000259 -0.000002414 0.000001115 41 1 -0.000000155 -0.000001471 0.000000713 42 1 0.000000151 0.000000837 0.000000437 43 1 0.000000063 0.000000768 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001087 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 0.000000022 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 31 57 58 59 60 97 DE= -1.14D-11 DEPred=-3.55D-11 R= 3.20D-01 Trust test= 3.20D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00190 0.00275 0.00325 0.00831 Eigenvalues --- 0.01181 0.01403 0.01596 0.01657 0.01766 Eigenvalues --- 0.01823 0.01915 0.01937 0.02034 0.02083 Eigenvalues --- 0.02101 0.02149 0.02170 0.02172 0.02192 Eigenvalues --- 0.02206 0.02221 0.02237 0.02298 0.02306 Eigenvalues --- 0.02460 0.02541 0.02589 0.02637 0.02807 Eigenvalues --- 0.02988 0.03342 0.04282 0.05192 0.05742 Eigenvalues --- 0.05780 0.05934 0.06711 0.06764 0.07449 Eigenvalues --- 0.08104 0.08460 0.09134 0.10347 0.12358 Eigenvalues --- 0.13206 0.14271 0.15230 0.15897 0.15967 Eigenvalues --- 0.15998 0.16009 0.16037 0.16046 0.16205 Eigenvalues --- 0.16444 0.16964 0.18147 0.19763 0.20701 Eigenvalues --- 0.21969 0.22190 0.22787 0.23099 0.23826 Eigenvalues --- 0.24011 0.24075 0.24671 0.24787 0.25178 Eigenvalues --- 0.25420 0.26063 0.27767 0.28930 0.29130 Eigenvalues --- 0.29834 0.30445 0.30938 0.32269 0.32580 Eigenvalues --- 0.33350 0.34309 0.34354 0.34805 0.34988 Eigenvalues --- 0.35022 0.35287 0.35362 0.35373 0.35435 Eigenvalues --- 0.35484 0.35620 0.35680 0.35925 0.35981 Eigenvalues --- 0.36351 0.36429 0.38676 0.39933 0.42151 Eigenvalues --- 0.42504 0.43619 0.45725 0.45906 0.46433 Eigenvalues --- 0.46720 0.47305 0.48087 0.49482 0.49730 Eigenvalues --- 0.50772 0.51718 0.52417 0.52607 0.53459 Eigenvalues --- 0.55092 0.55574 0.56788 0.58986 0.61122 Eigenvalues --- 0.64579 0.67480 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.02376183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90453 0.09547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 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0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 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 0.000014 0.000004 NO Predicted change in Energy=-4.057534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645139 5.301639 7.296126 2 9 0 -1.111912 7.922363 3.842327 3 9 0 3.888819 9.620150 3.882905 4 8 0 3.114686 5.624687 4.903604 5 1 0 3.256986 5.387651 3.965558 6 7 0 5.257043 7.456363 0.950441 7 7 0 4.349991 6.052619 2.458228 8 7 0 4.951463 7.088127 3.082315 9 7 0 2.054000 7.542743 8.479279 10 7 0 -0.390196 9.412799 15.447078 11 6 0 4.556495 6.319403 1.181197 12 6 0 5.483769 7.914237 2.169962 13 6 0 4.939323 7.173531 4.534689 14 6 0 3.539418 6.927141 5.063154 15 6 0 2.419411 8.005655 4.927134 16 6 0 1.063411 7.509825 4.594768 17 6 0 0.117136 8.360872 4.154733 18 6 0 0.345909 9.792172 4.256763 19 6 0 1.633619 10.180302 4.202828 20 6 0 2.659048 9.344707 4.365070 21 6 0 3.075010 7.578025 6.296458 22 6 0 2.295492 6.918101 7.364546 23 6 0 1.007647 5.523148 8.871725 24 6 0 1.323205 6.765211 9.351005 25 6 0 0.953171 7.318332 10.667594 26 6 0 0.298547 6.535067 11.627763 27 6 0 -0.050201 7.068879 12.857967 28 6 0 0.258108 8.404362 13.144486 29 6 0 0.915211 9.196494 12.196867 30 6 0 1.258284 8.651966 10.968390 31 6 0 -0.101032 8.962914 14.419938 32 1 0 4.188744 5.671948 0.398432 33 1 0 6.011303 8.818220 2.437770 34 1 0 0.834143 6.459022 4.721732 35 1 0 -0.485288 10.428232 4.556004 36 1 0 3.702298 8.371916 6.689595 37 1 0 0.443003 4.734759 9.347413 38 1 0 0.061484 5.497336 11.420345 39 1 0 -0.556303 6.459273 13.597859 40 1 0 1.151736 10.229587 12.425606 41 1 0 1.766671 9.256009 10.226517 42 1 0 5.325778 8.148548 4.820410 43 1 0 5.584433 6.391666 4.944420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137923 0.000000 3 F 5.944216 5.281235 0.000000 4 O 2.826321 4.926434 4.195810 0.000000 5 H 3.701099 5.052447 4.280197 0.977940 0.000000 6 N 7.612911 7.010261 3.892732 4.855124 4.167821 7 N 5.593341 5.936671 3.869065 2.772900 1.977091 8 N 5.646195 6.167502 2.860296 2.971952 2.557927 9 N 2.567014 5.627471 5.367385 4.193977 5.144441 10 N 9.353194 11.722309 12.332195 11.738774 12.701537 11 C 6.848664 6.463894 4.317401 4.051883 3.210849 12 C 6.916524 6.804402 2.896235 4.281050 3.816591 13 C 4.688407 6.136576 2.741227 2.421635 2.518637 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677408 3.695130 2.419951 2.480518 2.912062 16 C 3.537206 2.338458 3.597659 2.803008 3.116296 17 C 4.643496 1.341807 3.985632 4.127084 4.328336 18 C 5.575896 2.406904 3.566732 5.045043 5.287625 19 C 5.776676 3.572982 2.345644 4.841309 5.065681 20 C 5.095636 4.064046 1.349328 3.786314 4.021869 21 C 2.868065 4.865352 3.264628 2.399405 3.203740 22 C 1.743728 5.002497 4.686318 2.898315 3.849658 23 C 1.714051 5.961846 7.069292 4.493985 5.398922 24 C 2.543267 6.133052 6.680805 4.928445 5.885594 25 C 3.989068 7.156375 7.742635 6.384682 7.345229 26 C 4.700822 8.032870 9.076927 7.346682 8.293269 27 C 6.077120 9.117973 10.128010 8.681825 9.635297 28 C 6.764174 9.414852 10.021830 9.154167 10.116647 29 C 6.302376 8.690856 8.839897 8.413511 9.367264 30 C 4.985966 7.545258 7.619789 7.027963 7.980615 31 C 8.197728 10.676633 11.286272 10.585141 11.547851 32 H 7.361063 6.709824 5.274448 4.631675 3.697754 33 H 7.418447 7.315432 2.690065 4.966828 4.657167 34 H 2.936793 2.588793 4.475199 2.435172 2.754959 35 H 6.191038 2.679809 4.498764 6.012876 6.305609 36 H 3.745182 5.611208 3.077398 3.329011 4.065036 37 H 2.444230 6.548629 8.099477 5.260922 6.108120 38 H 4.422153 8.042634 9.405269 7.197650 8.111542 39 H 6.774828 9.880270 11.141390 9.474321 10.414930 40 H 7.130194 9.171699 8.991149 9.035418 9.972403 41 H 4.923311 7.129006 6.699068 6.583087 7.508984 42 H 5.270784 6.515494 2.260393 3.356444 3.554324 43 H 4.715582 6.956916 3.798029 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614008 6.142408 0.000000 10 N 15.680288 14.229210 13.668385 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412793 12 C 1.322227 2.198675 1.340968 7.190883 14.595580 13 C 3.609402 2.432169 1.454933 4.901142 12.349021 14 C 4.488288 2.864867 2.437931 3.775624 11.377444 15 C 4.916092 3.692829 3.264429 3.600771 10.979216 16 C 5.556126 4.182089 4.193124 4.008962 11.113366 17 C 6.124073 5.111089 5.112795 4.808584 11.352576 18 C 6.364512 5.766425 5.468300 5.080074 11.220914 19 C 5.579164 5.240236 4.671742 5.041971 11.450679 20 C 4.687762 4.163314 3.463059 4.532094 11.494060 21 C 5.775463 4.322552 3.753903 2.410065 9.955294 22 C 7.085285 5.389062 5.041883 1.300433 8.874895 23 C 9.194641 7.251520 7.177750 2.308167 7.766507 24 C 9.301734 7.561720 7.250172 1.377869 6.863496 25 C 10.628520 8.974080 8.577633 2.459860 5.388404 26 C 11.808500 10.036301 9.745777 3.742991 4.831447 27 C 13.042476 11.337948 10.980909 4.881098 3.508996 28 C 13.212979 11.682052 11.180668 5.072650 2.595991 29 C 12.180381 10.794571 10.188797 4.225186 3.509237 30 C 10.852596 9.420091 8.847334 2.838875 4.832701 31 C 14.574157 13.090605 12.553255 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564875 16.168562 33 H 2.153070 3.226287 2.128831 7.333957 14.511196 34 H 5.897404 4.201167 4.476134 4.096543 11.191821 35 H 7.403139 6.850298 6.548765 5.492369 10.938722 36 H 6.016092 4.868584 4.027529 2.570483 9.722420 37 H 10.054415 8.028835 8.069449 3.351678 7.732024 38 H 11.851182 9.950838 9.796185 4.099230 5.634665 39 H 13.955156 12.179018 11.887287 5.847004 3.488627 40 H 12.498949 11.270516 10.564268 4.858674 3.489124 41 H 10.073083 8.790993 8.116786 2.463875 5.650745 42 H 3.931985 3.305296 2.070163 4.945589 12.132467 43 H 4.146400 2.796417 2.086419 5.126808 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630617 4.123183 2.682611 1.560804 0.000000 16 C 5.027048 5.057944 3.890938 2.586410 1.481570 17 C 5.719914 5.739299 4.980727 3.820056 2.454232 18 C 6.264843 5.854826 5.294713 4.365452 2.817880 19 C 5.707889 4.908284 4.480902 3.867207 2.423051 20 C 4.784330 3.852764 3.153162 2.665896 1.471870 21 C 5.472186 4.789899 2.596750 1.469817 1.577253 22 C 6.610928 6.175848 3.881131 2.616073 2.671911 23 C 8.507206 8.406343 6.082081 4.783959 4.869879 24 C 8.797651 8.378421 6.036550 4.829439 4.723453 25 C 10.196741 9.648377 7.315935 6.184776 5.964492 26 C 11.283057 10.873759 8.500361 7.331511 7.180469 27 C 12.574988 12.065360 9.704806 8.582806 8.359106 28 C 12.881905 12.165030 9.877111 8.846305 8.506179 29 C 11.953309 11.093004 8.887903 7.932609 7.518626 30 C 10.588115 9.788325 7.558328 6.561280 6.185686 31 C 14.280931 13.503765 11.239449 10.244348 9.868248 32 H 1.080351 3.137398 4.463938 4.874092 5.393132 33 H 3.152702 1.080370 2.872493 4.071737 4.445096 34 H 5.139142 5.499836 4.171092 2.766626 2.224262 35 H 7.327440 6.902392 6.326132 5.358461 3.800513 36 H 5.940110 4.879569 2.758618 2.181562 2.210479 37 H 9.280032 9.329213 7.023305 5.722692 5.843272 38 H 11.212540 10.991459 8.603209 7.386084 7.349373 39 H 13.428841 13.007545 10.623235 9.478134 9.296648 40 H 12.382191 11.371261 9.271022 8.415038 7.923380 41 H 9.910831 8.973586 6.841004 5.935197 5.483878 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637684 2.650368 22 C 3.088662 4.138807 4.660416 4.590915 3.875235 23 C 4.716180 5.576352 6.321419 6.624162 6.135257 24 C 4.821175 5.567942 6.005739 6.185704 5.770427 25 C 6.076845 6.648550 6.898363 7.102612 6.836522 26 C 7.141301 7.694976 8.058698 8.378533 8.137122 27 C 8.349552 8.800201 9.030722 9.350275 9.200474 28 C 8.634025 8.990964 8.995852 9.219504 9.150241 29 C 7.788371 8.124722 7.982743 8.086325 8.024960 30 C 6.478079 6.914685 6.868656 6.946187 6.785710 31 C 10.000068 10.285159 10.206741 10.434577 10.433800 32 H 5.545696 6.157768 6.828642 6.428635 5.618127 33 H 5.553934 6.156163 6.029429 4.912720 3.902472 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705901 2.727290 37 H 5.538369 6.341830 7.176459 7.585398 7.140464 38 H 7.186269 7.809741 8.357238 8.746104 8.445502 39 H 9.207756 9.656202 9.958829 10.339653 10.193557 40 H 8.290170 8.542238 8.220139 8.237033 8.247863 41 H 5.938040 6.355218 6.159870 6.095642 5.929651 42 H 4.315860 5.255298 5.274305 4.259280 2.957969 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517932 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774696 2.485959 1.400768 31 C 8.831540 7.726781 6.621468 5.705474 4.230376 32 H 6.297638 7.325575 9.051973 9.463356 10.891979 33 H 5.004935 6.456843 8.791465 8.601507 9.775703 34 H 2.958617 3.054629 4.257746 4.665094 6.008815 35 H 4.881454 5.285988 6.701802 6.299238 7.006582 36 H 1.085500 2.132661 4.487574 3.914676 4.948962 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298001 4.843436 2.718705 2.735254 2.162814 39 H 8.230948 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899272 4.635135 3.406676 41 H 4.469087 3.733141 4.042998 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201653 7.348368 43 H 3.087500 4.117192 6.093030 6.141302 7.420379 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234806 13.615355 12.741331 11.366271 33 H 11.059129 12.181237 12.161592 11.016044 9.766796 34 H 6.927186 8.206845 8.663657 7.961028 6.633976 35 H 8.110543 8.966445 8.854982 7.865200 6.878507 36 H 6.272563 7.336755 7.316360 6.227185 4.935557 37 H 2.908946 4.244450 5.283743 5.315021 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614895 9.729807 9.748690 8.658141 7.388883 43 H 8.522219 9.738169 9.983074 9.070098 7.753240 31 32 33 34 35 31 C 0.000000 32 H 15.027817 0.000000 33 H 13.451912 4.168890 0.000000 34 H 10.059783 5.528450 6.130684 0.000000 35 H 9.979580 7.858386 7.020311 4.186048 0.000000 36 H 8.635555 6.863322 4.858879 3.969630 5.129964 37 H 6.625992 9.746444 9.768510 4.952070 7.498997 38 H 4.586306 11.770613 11.274541 6.811260 8.469467 39 H 2.674192 14.048496 13.162282 8.984374 9.874858 40 H 2.674183 13.215461 11.196616 8.582989 8.040519 41 H 4.599892 10.737932 8.881055 6.244630 6.212902 42 H 11.057324 5.194254 2.568147 4.799897 6.247829 43 H 11.345540 4.809568 3.514780 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625613 2.241456 0.000000 39 H 8.337746 4.694555 2.459381 0.000000 40 H 6.546612 6.338036 4.959174 4.301958 0.000000 41 H 4.127722 4.792350 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848777 10.700287 8.921454 43 H 3.241829 6.968930 8.558060 10.611089 9.505082 41 42 43 41 H 0.000000 42 H 6.566559 0.000000 43 H 7.119010 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3781017485 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000016 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2899. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000106 -0.000000133 -0.000001089 2 9 0.000000097 0.000001443 -0.000000102 3 9 0.000000224 0.000001302 0.000001028 4 8 0.000000067 0.000000905 -0.000000822 5 1 0.000000129 0.000001269 -0.000000894 6 7 0.000000380 0.000002555 0.000000106 7 7 0.000000250 0.000001870 -0.000000571 8 7 0.000000210 0.000001653 -0.000000014 9 7 -0.000000047 -0.000000741 -0.000000045 10 7 -0.000000421 -0.000003742 0.000000664 11 6 0.000000336 0.000002467 -0.000000409 12 6 0.000000255 0.000002011 0.000000298 13 6 0.000000094 0.000000975 0.000000011 14 6 0.000000087 0.000000773 -0.000000193 15 6 0.000000041 0.000000844 0.000000219 16 6 0.000000179 0.000001085 -0.000000055 17 6 0.000000342 0.000001201 0.000000286 18 6 0.000000150 0.000001275 0.000000846 19 6 0.000000241 0.000001313 0.000001068 20 6 0.000000332 0.000001007 0.000000867 21 6 -0.000000007 0.000000234 0.000000000 22 6 -0.000000045 -0.000000170 -0.000000299 23 6 -0.000000216 -0.000000832 -0.000000997 24 6 -0.000000167 -0.000001021 -0.000000368 25 6 -0.000000256 -0.000001636 -0.000000184 26 6 -0.000000307 -0.000002034 -0.000000630 27 6 -0.000000396 -0.000002634 -0.000000371 28 6 -0.000000331 -0.000002740 0.000000205 29 6 -0.000000221 -0.000002274 0.000000593 30 6 -0.000000224 -0.000001804 0.000000404 31 6 -0.000000474 -0.000003211 0.000000571 32 1 0.000000359 0.000002831 -0.000000721 33 1 0.000000287 0.000001872 0.000000788 34 1 0.000000106 0.000001090 -0.000000594 35 1 0.000000229 0.000001142 0.000001093 36 1 0.000000029 0.000000027 0.000000437 37 1 -0.000000251 -0.000001048 -0.000001373 38 1 -0.000000348 -0.000001928 -0.000001057 39 1 -0.000000448 -0.000002893 -0.000000655 40 1 -0.000000240 -0.000002424 0.000001128 41 1 -0.000000147 -0.000001465 0.000000726 42 1 0.000000137 0.000000820 0.000000439 43 1 0.000000090 0.000000766 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001087 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 0.000000045 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 31 57 58 59 60 98 DE= 2.41D-11 DEPred=-4.06D-12 R=-5.94D+00 Trust test=-5.94D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 ITU= 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 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 0.00184 0.00293 0.00309 0.00801 Eigenvalues --- 0.01236 0.01410 0.01595 0.01652 0.01767 Eigenvalues --- 0.01806 0.01888 0.01937 0.02030 0.02084 Eigenvalues --- 0.02100 0.02148 0.02156 0.02172 0.02193 Eigenvalues --- 0.02206 0.02227 0.02257 0.02294 0.02302 Eigenvalues --- 0.02476 0.02538 0.02588 0.02638 0.02791 Eigenvalues --- 0.02967 0.03353 0.04315 0.05171 0.05749 Eigenvalues --- 0.05777 0.05976 0.06718 0.06766 0.07448 Eigenvalues --- 0.07848 0.08447 0.09152 0.10466 0.12381 Eigenvalues --- 0.13189 0.14154 0.15276 0.15898 0.15958 Eigenvalues --- 0.15996 0.16007 0.16028 0.16050 0.16201 Eigenvalues --- 0.16456 0.16986 0.18156 0.19722 0.20691 Eigenvalues --- 0.21982 0.22199 0.22832 0.23114 0.23865 Eigenvalues --- 0.24035 0.24067 0.24677 0.24795 0.25177 Eigenvalues --- 0.25427 0.26058 0.27754 0.28699 0.29138 Eigenvalues --- 0.29619 0.30353 0.30815 0.32258 0.32547 Eigenvalues --- 0.33163 0.34254 0.34336 0.34799 0.34981 Eigenvalues --- 0.35030 0.35290 0.35361 0.35379 0.35435 Eigenvalues --- 0.35483 0.35625 0.35688 0.35932 0.35984 Eigenvalues --- 0.36293 0.36382 0.38737 0.39939 0.42159 Eigenvalues --- 0.42504 0.43639 0.45646 0.45880 0.46453 Eigenvalues --- 0.46855 0.47233 0.48145 0.49459 0.50019 Eigenvalues --- 0.50994 0.51762 0.52547 0.52659 0.53641 Eigenvalues --- 0.55175 0.56013 0.56719 0.59009 0.61472 Eigenvalues --- 0.64568 0.67156 1.29736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.72700411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30657 0.69343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 -0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05420 -0.00000 -0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 -0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 0.00000 -0.00000 0.00000 2.77755 R23 2.79976 -0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 0.00000 -0.00000 0.00000 2.78143 R25 2.98058 0.00000 -0.00000 0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 -0.00000 0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 -0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R31 2.51841 0.00000 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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=-7.651507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645124 5.301646 7.296122 2 9 0 -1.111912 7.922357 3.842309 3 9 0 3.888817 9.620151 3.882906 4 8 0 3.114684 5.624690 4.903606 5 1 0 3.256989 5.387651 3.965561 6 7 0 5.257050 7.456360 0.950446 7 7 0 4.350001 6.052615 2.458233 8 7 0 4.951465 7.088128 3.082321 9 7 0 2.053996 7.542745 8.479279 10 7 0 -0.390176 9.412791 15.447090 11 6 0 4.556507 6.319397 1.181203 12 6 0 5.483770 7.914238 2.169966 13 6 0 4.939321 7.173534 4.534694 14 6 0 3.539415 6.927144 5.063155 15 6 0 2.419407 8.005657 4.927130 16 6 0 1.063408 7.509825 4.594760 17 6 0 0.117134 8.360869 4.154719 18 6 0 0.345904 9.792169 4.256747 19 6 0 1.633615 10.180302 4.202817 20 6 0 2.659044 9.344708 4.365065 21 6 0 3.075002 7.578029 6.296457 22 6 0 2.295484 6.918105 7.364544 23 6 0 1.007635 5.523153 8.871721 24 6 0 1.323198 6.765214 9.351004 25 6 0 0.953170 7.318332 10.667596 26 6 0 0.298546 6.535067 11.627764 27 6 0 -0.050197 7.068877 12.857970 28 6 0 0.258117 8.404358 13.144493 29 6 0 0.915220 9.196491 12.196874 30 6 0 1.258288 8.651965 10.968394 31 6 0 -0.101017 8.962907 14.419948 32 1 0 4.188762 5.671939 0.398438 33 1 0 6.011299 8.818224 2.437774 34 1 0 0.834141 6.459021 4.721725 35 1 0 -0.485295 10.428229 4.555983 36 1 0 3.702289 8.371921 6.689594 37 1 0 0.442988 4.734766 9.347409 38 1 0 0.061478 5.497337 11.420344 39 1 0 -0.556299 6.459270 13.597862 40 1 0 1.151750 10.229582 12.425615 41 1 0 1.766676 9.256008 10.226522 42 1 0 5.325773 8.148552 4.820414 43 1 0 5.584430 6.391671 4.944428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137918 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826322 4.926433 4.195810 0.000000 5 H 3.701100 5.052448 4.280198 0.977940 0.000000 6 N 7.612911 7.010258 3.892734 4.855124 4.167820 7 N 5.593342 5.936674 3.869069 2.772900 1.977091 8 N 5.646196 6.167501 2.860297 2.971952 2.557926 9 N 2.567014 5.627483 5.367386 4.193976 5.144441 10 N 9.353194 11.722339 12.332199 11.738774 12.701538 11 C 6.848664 6.463895 4.317405 4.051883 3.210848 12 C 6.916524 6.804397 2.896235 4.281050 3.816589 13 C 4.688409 6.136575 2.741226 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480518 2.912064 16 C 3.537202 2.338458 3.597659 2.803008 3.116298 17 C 4.643491 1.341807 3.985632 4.127083 4.328337 18 C 5.575892 2.406904 3.566732 5.045042 5.287626 19 C 5.776672 3.572982 2.345644 4.841309 5.065682 20 C 5.095633 4.064046 1.349329 3.786314 4.021871 21 C 2.868065 4.865353 3.264627 2.399405 3.203740 22 C 1.743728 5.002500 4.686318 2.898315 3.849658 23 C 1.714051 5.961849 7.069291 4.493985 5.398922 24 C 2.543267 6.133063 6.680806 4.928445 5.885595 25 C 3.989068 7.156393 7.742636 6.384681 7.345229 26 C 4.700822 8.032887 9.076928 7.346681 8.293269 27 C 6.077120 9.117994 10.128012 8.681824 9.635297 28 C 6.764174 9.414878 10.021833 9.154166 10.116647 29 C 6.302376 8.690883 8.839900 8.413511 9.367265 30 C 4.985966 7.545281 7.619791 7.027963 7.980616 31 C 8.197728 10.676662 11.286275 10.585140 11.547851 32 H 7.361063 6.709827 5.274454 4.631675 3.697754 33 H 7.418446 7.315425 2.690060 4.966827 4.657165 34 H 2.936789 2.588793 4.475199 2.435172 2.754961 35 H 6.191034 2.679809 4.498764 6.012876 6.305610 36 H 3.745182 5.611209 3.077397 3.329011 4.065036 37 H 2.444230 6.548632 8.099476 5.260922 6.108121 38 H 4.422153 8.042647 9.405269 7.197649 8.111541 39 H 6.774828 9.880291 11.141392 9.474320 10.414930 40 H 7.130194 9.171729 8.991153 9.035418 9.972404 41 H 4.923312 7.129030 6.699071 6.583087 7.508985 42 H 5.270785 6.515493 2.260392 3.356444 3.554324 43 H 4.715586 6.956915 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614009 6.142407 0.000000 10 N 15.680289 14.229211 13.668383 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412796 12 C 1.322227 2.198675 1.340968 7.190882 14.595578 13 C 3.609402 2.432169 1.454933 4.901139 12.349015 14 C 4.488287 2.864868 2.437931 3.775624 11.377443 15 C 4.916093 3.692833 3.264430 3.600774 10.979223 16 C 5.556125 4.182093 4.193124 4.008969 11.113381 17 C 6.124071 5.111092 5.112794 4.808594 11.352600 18 C 6.364510 5.766429 5.468300 5.080085 11.220941 19 C 5.579163 5.240240 4.671742 5.041979 11.450698 20 C 4.687763 4.163318 3.463059 4.532098 11.494070 21 C 5.775463 4.322554 3.753903 2.410065 9.955295 22 C 7.085285 5.389063 5.041883 1.300433 8.874895 23 C 9.194641 7.251521 7.177750 2.308167 7.766507 24 C 9.301734 7.561721 7.250171 1.377869 6.863496 25 C 10.628521 8.974081 8.577632 2.459860 5.388404 26 C 11.808500 10.036301 9.745775 3.742991 4.831447 27 C 13.042476 11.337948 10.980907 4.881098 3.508996 28 C 13.212979 11.682053 11.180666 5.072650 2.595991 29 C 12.180382 10.794573 10.188795 4.225186 3.509237 30 C 10.852597 9.420093 8.847333 2.838875 4.832701 31 C 14.574157 13.090606 12.553253 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564878 16.168567 33 H 2.153070 3.226287 2.128831 7.333954 14.511192 34 H 5.897403 4.201170 4.476134 4.096549 11.191835 35 H 7.403137 6.850302 6.548764 5.492382 10.938755 36 H 6.016092 4.868586 4.027529 2.570482 9.722418 37 H 10.054415 8.028836 8.069449 3.351678 7.732024 38 H 11.851182 9.950838 9.796184 4.099229 5.634665 39 H 13.955156 12.179018 11.887285 5.847004 3.488627 40 H 12.498951 11.270518 10.564266 4.858674 3.489125 41 H 10.073085 8.790995 8.116785 2.463875 5.650745 42 H 3.931986 3.305296 2.070163 4.945586 12.132461 43 H 4.146400 2.796415 2.086418 5.126803 12.455079 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630620 4.123182 2.682611 1.560805 0.000000 16 C 5.027050 5.057942 3.890938 2.586410 1.481570 17 C 5.719916 5.739295 4.980726 3.820056 2.454232 18 C 6.264846 5.854822 5.294712 4.365452 2.817881 19 C 5.707892 4.908281 4.480902 3.867207 2.423051 20 C 4.784334 3.852763 3.153162 2.665896 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610929 6.175847 3.881130 2.616073 2.671912 23 C 8.507207 8.406342 6.082081 4.783960 4.869879 24 C 8.797653 8.378420 6.036548 4.829439 4.723456 25 C 10.196743 9.648376 7.315931 6.184775 5.964496 26 C 11.283058 10.873757 8.500357 7.331510 7.180472 27 C 12.574989 12.065358 9.704802 8.582805 8.359111 28 C 12.881907 12.165028 9.877106 8.846304 8.506185 29 C 11.953311 11.093002 8.887899 7.932608 7.518633 30 C 10.588118 9.788323 7.558324 6.561280 6.185692 31 C 14.280933 13.503763 11.239444 10.244347 9.868255 32 H 1.080351 3.137398 4.463938 4.874093 5.393136 33 H 3.152702 1.080370 2.872493 4.071735 4.445093 34 H 5.139144 5.499834 4.171092 2.766626 2.224262 35 H 7.327442 6.902388 6.326132 5.358461 3.800513 36 H 5.940111 4.879568 2.758618 2.181562 2.210479 37 H 9.280033 9.329212 7.023305 5.722692 5.843271 38 H 11.212541 10.991457 8.603206 7.386084 7.349375 39 H 13.428842 13.007543 10.623231 9.478133 9.296652 40 H 12.382194 11.371260 9.271017 8.415038 7.923388 41 H 9.910834 8.973585 6.841000 5.935197 5.483885 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734818 4.063349 3.637685 2.650368 22 C 3.088664 4.138811 4.660419 4.590917 3.875236 23 C 4.716181 5.576355 6.321422 6.624164 6.135257 24 C 4.821181 5.567952 6.005749 6.185711 5.770430 25 C 6.076854 6.648564 6.898379 7.102622 6.836527 26 C 7.141310 7.694989 8.058713 8.378543 8.137127 27 C 8.349563 8.800218 9.030740 9.350287 9.200480 28 C 8.634038 8.990984 8.995874 9.219520 9.150249 29 C 7.788385 8.124744 7.982767 8.086342 8.024969 30 C 6.478092 6.914705 6.868677 6.946202 6.785718 31 C 10.000082 10.285182 10.206766 10.434595 10.433809 32 H 5.545700 6.157772 6.828646 6.428640 5.618132 33 H 5.553929 6.156156 6.029422 4.912713 3.902467 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381913 3.705902 2.727290 37 H 5.538370 6.341832 7.176461 7.585399 7.140463 38 H 7.186276 7.809751 8.357248 8.746111 8.445506 39 H 9.207767 9.656218 9.958847 10.339666 10.193563 40 H 8.290185 8.542262 8.220166 8.237053 8.247873 41 H 5.938053 6.355238 6.159892 6.095658 5.929660 42 H 4.315860 5.255298 5.274305 4.259280 2.957968 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517933 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774695 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297640 7.325576 9.051974 9.463358 10.891982 33 H 5.004933 6.456841 8.791463 8.601505 9.775700 34 H 2.958617 3.054631 4.257748 4.665100 6.008824 35 H 4.881455 5.285993 6.701806 6.299250 7.006601 36 H 1.085500 2.132660 4.487574 3.914675 4.948960 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298001 4.843436 2.718705 2.735254 2.162814 39 H 8.230947 6.870040 5.065434 4.654237 3.406310 40 H 6.949548 6.155359 5.899272 4.635135 3.406676 41 H 4.469087 3.733141 4.042998 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201651 7.348364 43 H 3.087500 4.117191 6.093029 6.141298 7.420372 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915391 13.234809 13.615359 12.741336 11.366275 33 H 11.059126 12.181233 12.161588 11.016040 9.766793 34 H 6.927194 8.206855 8.663669 7.961041 6.633987 35 H 8.110561 8.966468 8.855011 7.865230 6.878533 36 H 6.272561 7.336753 7.316358 6.227182 4.935554 37 H 2.908946 4.244450 5.283743 5.315020 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614892 9.729803 9.748685 8.658136 7.388878 43 H 8.522213 9.738161 9.983065 9.070089 7.753232 31 32 33 34 35 31 C 0.000000 32 H 15.027822 0.000000 33 H 13.451908 4.168890 0.000000 34 H 10.059796 5.528453 6.130680 0.000000 35 H 9.979611 7.858390 7.020303 4.186048 0.000000 36 H 8.635553 6.863323 4.858877 3.969630 5.129966 37 H 6.625992 9.746445 9.768509 4.952071 7.499000 38 H 4.586306 11.770614 11.274538 6.811266 8.469481 39 H 2.674192 14.048498 13.162279 8.984383 9.874880 40 H 2.674183 13.215466 11.196612 8.583003 8.040553 41 H 4.599892 10.737937 8.881051 6.244641 6.212929 42 H 11.057318 5.194255 2.568147 4.799897 6.247829 43 H 11.345530 4.809566 3.514782 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625611 2.241456 0.000000 39 H 8.337744 4.694555 2.459381 0.000000 40 H 6.546609 6.338036 4.959174 4.301958 0.000000 41 H 4.127719 4.792350 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848774 10.700283 8.921448 43 H 3.241829 6.968931 8.558055 10.611082 9.505071 41 42 43 41 H 0.000000 42 H 6.566554 0.000000 43 H 7.119002 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277563 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3777269157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000010 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2110 405. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000000186 -0.000001040 2 9 0.000000200 0.000001482 -0.000000033 3 9 0.000000272 0.000001289 0.000000981 4 8 0.000000059 0.000000845 -0.000000819 5 1 0.000000098 0.000001287 -0.000000914 6 7 0.000000348 0.000002563 0.000000118 7 7 0.000000191 0.000001930 -0.000000555 8 7 0.000000245 0.000001595 -0.000000034 9 7 -0.000000144 -0.000000672 -0.000000010 10 7 -0.000000491 -0.000003703 0.000000653 11 6 0.000000275 0.000002492 -0.000000427 12 6 0.000000332 0.000001984 0.000000346 13 6 0.000000148 0.000000972 -0.000000018 14 6 0.000000098 0.000000800 -0.000000230 15 6 0.000000139 0.000000812 0.000000194 16 6 0.000000133 0.000001057 -0.000000118 17 6 0.000000178 0.000001284 0.000000219 18 6 0.000000253 0.000001267 0.000000889 19 6 0.000000218 0.000001222 0.000001138 20 6 0.000000204 0.000001149 0.000000804 21 6 0.000000046 0.000000250 0.000000049 22 6 -0.000000052 -0.000000216 -0.000000282 23 6 -0.000000171 -0.000000839 -0.000000986 24 6 -0.000000166 -0.000001053 -0.000000434 25 6 -0.000000231 -0.000001644 -0.000000195 26 6 -0.000000311 -0.000002047 -0.000000579 27 6 -0.000000378 -0.000002555 -0.000000362 28 6 -0.000000368 -0.000002699 0.000000260 29 6 -0.000000295 -0.000002319 0.000000655 30 6 -0.000000209 -0.000001777 0.000000426 31 6 -0.000000379 -0.000003305 0.000000434 32 1 0.000000321 0.000002845 -0.000000729 33 1 0.000000326 0.000001860 0.000000784 34 1 0.000000100 0.000001019 -0.000000585 35 1 0.000000237 0.000001124 0.000001114 36 1 0.000000047 0.000000054 0.000000447 37 1 -0.000000234 -0.000001033 -0.000001378 38 1 -0.000000332 -0.000001941 -0.000001055 39 1 -0.000000443 -0.000002892 -0.000000670 40 1 -0.000000261 -0.000002426 0.000001107 41 1 -0.000000146 -0.000001463 0.000000715 42 1 0.000000143 0.000000826 0.000000442 43 1 0.000000081 0.000000763 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003703 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000035 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 31 57 58 59 60 99 DE= -1.09D-11 DEPred=-7.65D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 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 0.00187 0.00264 0.00334 0.00819 Eigenvalues --- 0.01162 0.01405 0.01599 0.01657 0.01766 Eigenvalues --- 0.01822 0.01910 0.01934 0.02037 0.02083 Eigenvalues --- 0.02101 0.02149 0.02164 0.02172 0.02193 Eigenvalues --- 0.02206 0.02224 0.02239 0.02297 0.02306 Eigenvalues --- 0.02458 0.02542 0.02591 0.02636 0.02807 Eigenvalues --- 0.02994 0.03337 0.04307 0.05195 0.05730 Eigenvalues --- 0.05779 0.05929 0.06713 0.06776 0.07451 Eigenvalues --- 0.08064 0.08490 0.09134 0.10299 0.12362 Eigenvalues --- 0.13177 0.14294 0.15241 0.15896 0.15967 Eigenvalues --- 0.15997 0.16009 0.16038 0.16048 0.16203 Eigenvalues --- 0.16444 0.16980 0.18153 0.19745 0.20692 Eigenvalues --- 0.21977 0.22196 0.22788 0.23073 0.23827 Eigenvalues --- 0.24017 0.24073 0.24668 0.24798 0.25190 Eigenvalues --- 0.25461 0.26083 0.27768 0.28948 0.29165 Eigenvalues --- 0.29884 0.30448 0.30930 0.32266 0.32592 Eigenvalues --- 0.33382 0.34319 0.34403 0.34821 0.34997 Eigenvalues --- 0.35024 0.35285 0.35366 0.35404 0.35437 Eigenvalues --- 0.35484 0.35625 0.35684 0.35943 0.35985 Eigenvalues --- 0.36386 0.36468 0.38613 0.39958 0.42152 Eigenvalues --- 0.42507 0.43608 0.45771 0.45969 0.46439 Eigenvalues --- 0.46805 0.47292 0.48087 0.49510 0.49840 Eigenvalues --- 0.50848 0.51807 0.52443 0.52692 0.53498 Eigenvalues --- 0.55128 0.55652 0.56781 0.58984 0.61099 Eigenvalues --- 0.64574 0.67558 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.57315742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58433 0.41567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.411162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645140 5.301639 7.296127 2 9 0 -1.111913 7.922361 3.842329 3 9 0 3.888818 9.620150 3.882904 4 8 0 3.114686 5.624688 4.903604 5 1 0 3.256987 5.387651 3.965558 6 7 0 5.257043 7.456363 0.950440 7 7 0 4.349992 6.052619 2.458228 8 7 0 4.951463 7.088128 3.082315 9 7 0 2.054000 7.542743 8.479279 10 7 0 -0.390196 9.412800 15.447077 11 6 0 4.556495 6.319403 1.181197 12 6 0 5.483768 7.914238 2.169961 13 6 0 4.939323 7.173531 4.534689 14 6 0 3.539418 6.927141 5.063154 15 6 0 2.419411 8.005655 4.927134 16 6 0 1.063411 7.509825 4.594769 17 6 0 0.117135 8.360871 4.154734 18 6 0 0.345908 9.792171 4.256764 19 6 0 1.633618 10.180302 4.202828 20 6 0 2.659047 9.344707 4.365070 21 6 0 3.075010 7.578025 6.296458 22 6 0 2.295493 6.918100 7.364546 23 6 0 1.007648 5.523147 8.871725 24 6 0 1.323205 6.765211 9.351005 25 6 0 0.953171 7.318332 10.667594 26 6 0 0.298544 6.535068 11.627761 27 6 0 -0.050205 7.068881 12.857965 28 6 0 0.258107 8.404363 13.144486 29 6 0 0.915213 9.196493 12.196868 30 6 0 1.258287 8.651965 10.968391 31 6 0 -0.101032 8.962914 14.419938 32 1 0 4.188746 5.671947 0.398432 33 1 0 6.011302 8.818221 2.437769 34 1 0 0.834143 6.459021 4.721733 35 1 0 -0.485290 10.428231 4.556005 36 1 0 3.702298 8.371916 6.689595 37 1 0 0.443004 4.734758 9.347413 38 1 0 0.061478 5.497338 11.420342 39 1 0 -0.556309 6.459275 13.597857 40 1 0 1.151742 10.229585 12.425608 41 1 0 1.766677 9.256007 10.226519 42 1 0 5.325777 8.148549 4.820409 43 1 0 5.584433 6.391667 4.944420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137922 0.000000 3 F 5.944216 5.281235 0.000000 4 O 2.826321 4.926434 4.195810 0.000000 5 H 3.701099 5.052448 4.280197 0.977940 0.000000 6 N 7.612911 7.010262 3.892731 4.855124 4.167821 7 N 5.593341 5.936673 3.869065 2.772900 1.977091 8 N 5.646195 6.167503 2.860296 2.971952 2.557926 9 N 2.567014 5.627470 5.367386 4.193977 5.144441 10 N 9.353194 11.722306 12.332196 11.738775 12.701538 11 C 6.848664 6.463896 4.317400 4.051883 3.210849 12 C 6.916524 6.804402 2.896235 4.281050 3.816590 13 C 4.688407 6.136576 2.741227 2.421635 2.518637 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677408 3.695130 2.419951 2.480518 2.912062 16 C 3.537206 2.338458 3.597659 2.803008 3.116297 17 C 4.643495 1.341807 3.985632 4.127084 4.328337 18 C 5.575895 2.406904 3.566732 5.045043 5.287625 19 C 5.776676 3.572982 2.345644 4.841309 5.065681 20 C 5.095636 4.064046 1.349328 3.786314 4.021870 21 C 2.868065 4.865351 3.264628 2.399405 3.203740 22 C 1.743728 5.002496 4.686319 2.898315 3.849658 23 C 1.714051 5.961844 7.069292 4.493985 5.398922 24 C 2.543267 6.133050 6.680806 4.928445 5.885595 25 C 3.989068 7.156373 7.742635 6.384682 7.345229 26 C 4.700822 8.032865 9.076927 7.346683 8.293269 27 C 6.077120 9.117969 10.128010 8.681825 9.635298 28 C 6.764175 9.414850 10.021830 9.154167 10.116647 29 C 6.302376 8.690856 8.839898 8.413511 9.367264 30 C 4.985966 7.545258 7.619789 7.027963 7.980615 31 C 8.197728 10.676631 11.286272 10.585141 11.547851 32 H 7.361063 6.709827 5.274448 4.631675 3.697754 33 H 7.418447 7.315432 2.690064 4.966828 4.657167 34 H 2.936793 2.588793 4.475198 2.435173 2.754960 35 H 6.191038 2.679809 4.498764 6.012877 6.305610 36 H 3.745181 5.611208 3.077399 3.329011 4.065036 37 H 2.444230 6.548628 8.099478 5.260922 6.108121 38 H 4.422153 8.042628 9.405269 7.197651 8.111543 39 H 6.774828 9.880265 11.141390 9.474322 10.414931 40 H 7.130194 9.171700 8.991150 9.035418 9.972403 41 H 4.923311 7.129009 6.699069 6.583087 7.508983 42 H 5.270784 6.515494 2.260393 3.356444 3.554324 43 H 4.715582 6.956916 3.798029 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614008 6.142408 0.000000 10 N 15.680288 14.229210 13.668386 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412794 12 C 1.322227 2.198675 1.340968 7.190883 14.595580 13 C 3.609402 2.432170 1.454933 4.901142 12.349021 14 C 4.488288 2.864867 2.437931 3.775624 11.377444 15 C 4.916093 3.692830 3.264429 3.600770 10.979215 16 C 5.556127 4.182090 4.193125 4.008961 11.113365 17 C 6.124074 5.111090 5.112796 4.808582 11.352575 18 C 6.364513 5.766427 5.468301 5.080073 11.220913 19 C 5.579164 5.240237 4.671743 5.041970 11.450678 20 C 4.687763 4.163314 3.463059 4.532093 11.494060 21 C 5.775463 4.322552 3.753903 2.410065 9.955294 22 C 7.085285 5.389062 5.041883 1.300433 8.874895 23 C 9.194641 7.251521 7.177750 2.308167 7.766507 24 C 9.301734 7.561720 7.250172 1.377869 6.863496 25 C 10.628520 8.974081 8.577633 2.459860 5.388404 26 C 11.808501 10.036301 9.745778 3.742991 4.831447 27 C 13.042476 11.337948 10.980910 4.881098 3.508996 28 C 13.212979 11.682052 11.180668 5.072650 2.595991 29 C 12.180380 10.794571 10.188797 4.225186 3.509237 30 C 10.852596 9.420091 8.847334 2.838875 4.832701 31 C 14.574157 13.090606 12.553255 6.477074 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168563 33 H 2.153070 3.226287 2.128831 7.333956 14.511196 34 H 5.897404 4.201168 4.476135 4.096542 11.191820 35 H 7.403140 6.850300 6.548766 5.492368 10.938720 36 H 6.016092 4.868585 4.027529 2.570483 9.722420 37 H 10.054415 8.028835 8.069449 3.351678 7.732024 38 H 11.851183 9.950839 9.796186 4.099230 5.634665 39 H 13.955156 12.179019 11.887288 5.847004 3.488627 40 H 12.498949 11.270516 10.564267 4.858673 3.489125 41 H 10.073083 8.790993 8.116785 2.463874 5.650745 42 H 3.931985 3.305296 2.070163 4.945589 12.132467 43 H 4.146400 2.796417 2.086419 5.126808 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630618 4.123184 2.682611 1.560804 0.000000 16 C 5.027049 5.057945 3.890938 2.586410 1.481570 17 C 5.719916 5.739300 4.980727 3.820056 2.454232 18 C 6.264845 5.854826 5.294713 4.365452 2.817881 19 C 5.707890 4.908284 4.480902 3.867207 2.423051 20 C 4.784331 3.852764 3.153162 2.665896 1.471870 21 C 5.472186 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671911 23 C 8.507206 8.406343 6.082081 4.783960 4.869879 24 C 8.797651 8.378421 6.036550 4.829439 4.723453 25 C 10.196741 9.648377 7.315935 6.184776 5.964492 26 C 11.283057 10.873760 8.500361 7.331511 7.180468 27 C 12.574988 12.065360 9.704806 8.582806 8.359105 28 C 12.881905 12.165030 9.877111 8.846305 8.506179 29 C 11.953309 11.093004 8.887903 7.932609 7.518626 30 C 10.588115 9.788324 7.558327 6.561280 6.185686 31 C 14.280931 13.503764 11.239449 10.244348 9.868248 32 H 1.080351 3.137398 4.463938 4.874092 5.393132 33 H 3.152702 1.080370 2.872493 4.071736 4.445096 34 H 5.139143 5.499837 4.171092 2.766626 2.224262 35 H 7.327442 6.902393 6.326132 5.358461 3.800513 36 H 5.940110 4.879569 2.758618 2.181562 2.210479 37 H 9.280032 9.329213 7.023305 5.722692 5.843272 38 H 11.212541 10.991460 8.603210 7.386085 7.349372 39 H 13.428841 13.007546 10.623236 9.478134 9.296647 40 H 12.382191 11.371261 9.271021 8.415038 7.923381 41 H 9.910831 8.973585 6.841002 5.935197 5.483878 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063348 3.637684 2.650368 22 C 3.088661 4.138807 4.660416 4.590914 3.875235 23 C 4.716179 5.576351 6.321418 6.624162 6.135257 24 C 4.821174 5.567941 6.005738 6.185703 5.770427 25 C 6.076843 6.648548 6.898362 7.102611 6.836521 26 C 7.141299 7.694972 8.058695 8.378531 8.137121 27 C 8.349550 8.800197 9.030719 9.350273 9.200473 28 C 8.634024 8.990962 8.995850 9.219503 9.150241 29 C 7.788371 8.124722 7.982743 8.086325 8.024960 30 C 6.478079 6.914686 6.868656 6.946188 6.785711 31 C 10.000067 10.285157 10.206739 10.434576 10.433800 32 H 5.545697 6.157770 6.828644 6.428636 5.618127 33 H 5.553934 6.156163 6.029429 4.912719 3.902472 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381911 3.705901 2.727290 37 H 5.538369 6.341830 7.176459 7.585398 7.140464 38 H 7.186266 7.809736 8.357233 8.746101 8.445501 39 H 9.207754 9.656198 9.958825 10.339651 10.193556 40 H 8.290171 8.542239 8.220140 8.237034 8.247863 41 H 5.938042 6.355220 6.159872 6.095644 5.929652 42 H 4.315860 5.255298 5.274305 4.259280 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539843 1.475220 0.000000 26 C 6.100764 4.723296 3.020356 2.507293 1.401414 27 C 7.285573 5.975172 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207658 4.267523 2.792413 29 C 6.488374 5.517932 4.955662 3.765173 2.422315 30 C 5.126479 4.131559 3.774696 2.485959 1.400768 31 C 8.831540 7.726782 6.621468 5.705474 4.230376 32 H 6.297638 7.325575 9.051973 9.463356 10.891979 33 H 5.004935 6.456843 8.791464 8.601507 9.775703 34 H 2.958617 3.054629 4.257746 4.665093 6.008814 35 H 4.881453 5.285988 6.701802 6.299237 7.006580 36 H 1.085500 2.132661 4.487574 3.914677 4.948962 37 H 4.931526 3.482881 1.080120 2.213030 2.945844 38 H 6.298002 4.843436 2.718705 2.735254 2.162814 39 H 8.230948 6.870040 5.065434 4.654237 3.406310 40 H 6.949547 6.155359 5.899272 4.635135 3.406676 41 H 4.469087 3.733141 4.042998 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201653 7.348368 43 H 3.087500 4.117192 6.093030 6.141302 7.420379 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234806 13.615355 12.741331 11.366271 33 H 11.059130 12.181237 12.161591 11.016043 9.766796 34 H 6.927184 8.206843 8.663656 7.961028 6.633976 35 H 8.110539 8.966441 8.854980 7.865200 6.878507 36 H 6.272563 7.336755 7.316360 6.227185 4.935556 37 H 2.908946 4.244450 5.283743 5.315021 4.317031 38 H 1.084485 2.132834 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614896 9.729808 9.748690 8.658140 7.388882 43 H 8.522221 9.738170 9.983074 9.070097 7.753239 31 32 33 34 35 31 C 0.000000 32 H 15.027817 0.000000 33 H 13.451912 4.168890 0.000000 34 H 10.059782 5.528451 6.130684 0.000000 35 H 9.979578 7.858388 7.020310 4.186048 0.000000 36 H 8.635555 6.863322 4.858879 3.969630 5.129964 37 H 6.625993 9.746444 9.768510 4.952070 7.498997 38 H 4.586306 11.770613 11.274542 6.811257 8.469462 39 H 2.674192 14.048496 13.162283 8.984371 9.874853 40 H 2.674183 13.215461 11.196615 8.582990 8.040521 41 H 4.599892 10.737932 8.881054 6.244631 6.212905 42 H 11.057324 5.194254 2.568147 4.799897 6.247828 43 H 11.345540 4.809568 3.514780 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625613 2.241456 0.000000 39 H 8.337747 4.694555 2.459381 0.000000 40 H 6.546611 6.338037 4.959174 4.301958 0.000000 41 H 4.127721 4.792351 4.296570 4.958215 2.482336 42 H 2.485846 7.482593 8.848779 10.700288 8.921453 43 H 3.241829 6.968930 8.558063 10.611091 9.505080 41 42 43 41 H 0.000000 42 H 6.566557 0.000000 43 H 7.119008 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3781020068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1934 30. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3212 1106. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 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 -0.000000168 -0.000000199 -0.000001070 2 9 0.000000308 0.000001477 -0.000000049 3 9 0.000000335 0.000001295 0.000001014 4 8 0.000000034 0.000000868 -0.000000794 5 1 0.000000132 0.000001275 -0.000000919 6 7 0.000000392 0.000002558 0.000000113 7 7 0.000000267 0.000001903 -0.000000542 8 7 0.000000169 0.000001629 -0.000000065 9 7 -0.000000066 -0.000000695 0.000000081 10 7 -0.000000429 -0.000003723 0.000000713 11 6 0.000000342 0.000002444 -0.000000384 12 6 0.000000240 0.000002019 0.000000345 13 6 0.000000131 0.000000967 -0.000000059 14 6 0.000000136 0.000000697 -0.000000231 15 6 0.000000235 0.000000883 0.000000299 16 6 0.000000045 0.000001057 -0.000000106 17 6 0.000000066 0.000001392 0.000000156 18 6 0.000000355 0.000001250 0.000000855 19 6 0.000000159 0.000001047 0.000001136 20 6 0.000000084 0.000001302 0.000000786 21 6 0.000000045 0.000000264 -0.000000002 22 6 -0.000000096 -0.000000214 -0.000000259 23 6 -0.000000199 -0.000000791 -0.000000991 24 6 -0.000000150 -0.000001096 -0.000000485 25 6 -0.000000246 -0.000001642 -0.000000215 26 6 -0.000000337 -0.000002046 -0.000000559 27 6 -0.000000346 -0.000002481 -0.000000321 28 6 -0.000000362 -0.000002698 0.000000331 29 6 -0.000000305 -0.000002367 0.000000712 30 6 -0.000000228 -0.000001736 0.000000425 31 6 -0.000000391 -0.000003342 0.000000268 32 1 0.000000353 0.000002824 -0.000000733 33 1 0.000000296 0.000001883 0.000000780 34 1 0.000000094 0.000000942 -0.000000572 35 1 0.000000240 0.000001118 0.000001084 36 1 0.000000052 0.000000072 0.000000456 37 1 -0.000000231 -0.000001013 -0.000001395 38 1 -0.000000343 -0.000001947 -0.000001067 39 1 -0.000000425 -0.000002894 -0.000000686 40 1 -0.000000243 -0.000002435 0.000001103 41 1 -0.000000156 -0.000001465 0.000000711 42 1 0.000000145 0.000000845 0.000000451 43 1 0.000000069 0.000000772 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001088 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 0.000000054 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 31 57 58 59 60 100 DE= -1.36D-12 DEPred=-6.41D-12 R= 2.13D-01 Trust test= 2.13D-01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 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 0.00181 0.00294 0.00326 0.00793 Eigenvalues --- 0.01232 0.01413 0.01599 0.01655 0.01766 Eigenvalues --- 0.01810 0.01888 0.01939 0.02034 0.02085 Eigenvalues --- 0.02100 0.02150 0.02157 0.02172 0.02193 Eigenvalues --- 0.02206 0.02227 0.02251 0.02296 0.02302 Eigenvalues --- 0.02477 0.02540 0.02587 0.02638 0.02774 Eigenvalues --- 0.02970 0.03344 0.04318 0.05191 0.05743 Eigenvalues --- 0.05777 0.05963 0.06725 0.06762 0.07451 Eigenvalues --- 0.07922 0.08486 0.09148 0.10413 0.12384 Eigenvalues --- 0.13146 0.14224 0.15270 0.15898 0.15966 Eigenvalues --- 0.15997 0.16007 0.16032 0.16049 0.16205 Eigenvalues --- 0.16451 0.16985 0.18165 0.19753 0.20685 Eigenvalues --- 0.21984 0.22217 0.22828 0.23189 0.23850 Eigenvalues --- 0.24022 0.24072 0.24677 0.24804 0.25191 Eigenvalues --- 0.25429 0.26111 0.27765 0.28850 0.29143 Eigenvalues --- 0.29719 0.30328 0.30863 0.32282 0.32603 Eigenvalues --- 0.33209 0.34175 0.34329 0.34795 0.34985 Eigenvalues --- 0.35022 0.35285 0.35365 0.35398 0.35436 Eigenvalues --- 0.35483 0.35626 0.35681 0.35942 0.35992 Eigenvalues --- 0.36277 0.36435 0.38681 0.39978 0.42159 Eigenvalues --- 0.42507 0.43613 0.45746 0.45933 0.46455 Eigenvalues --- 0.46875 0.47269 0.48148 0.49479 0.49881 Eigenvalues --- 0.50890 0.51817 0.52427 0.52719 0.53547 Eigenvalues --- 0.55154 0.55753 0.56723 0.59015 0.61127 Eigenvalues --- 0.64593 0.67271 1.29779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.94948870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61663215D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013665 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 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 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2.58555 R35 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R36 2.78776 0.00000 0.00000 -0.00000 -0.00000 2.78776 R37 2.64829 0.00000 0.00000 -0.00000 -0.00000 2.64829 R38 2.64707 0.00000 0.00000 -0.00000 -0.00000 2.64707 R39 2.61847 -0.00000 0.00000 0.00000 0.00000 2.61847 R40 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R41 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R42 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R43 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R44 2.71736 -0.00000 0.00000 -0.00000 -0.00000 2.71736 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 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 -0.00000 0.00000 0.00000 0.00000 1.79477 A4 1.79498 -0.00000 0.00000 0.00000 0.00000 1.79498 A5 1.91217 0.00000 0.00000 0.00000 0.00000 1.91217 A6 2.09745 -0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000761 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-4.746053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.644942 5.301715 7.296061 2 9 0 -1.111896 7.922426 3.842163 3 9 0 3.888856 9.620146 3.882919 4 8 0 3.114626 5.624699 4.903604 5 1 0 3.256958 5.387651 3.965566 6 7 0 5.257138 7.456309 0.950495 7 7 0 4.350033 6.052583 2.458266 8 7 0 4.951484 7.088097 3.082364 9 7 0 2.053957 7.542757 8.479279 10 7 0 -0.390037 9.412714 15.447177 11 6 0 4.556580 6.319352 1.181240 12 6 0 5.483823 7.914196 2.170019 13 6 0 4.939300 7.173512 4.534736 14 6 0 3.539375 6.927147 5.063160 15 6 0 2.419388 8.005677 4.927102 16 6 0 1.063392 7.509865 4.594690 17 6 0 0.117145 8.360922 4.154614 18 6 0 0.345933 9.792219 4.256645 19 6 0 1.633652 10.180330 4.202753 20 6 0 2.659064 9.344723 4.365039 21 6 0 3.074941 7.578044 6.296447 22 6 0 2.295395 6.918135 7.364523 23 6 0 1.007482 5.523214 8.871674 24 6 0 1.323130 6.765240 9.350992 25 6 0 0.953153 7.318336 10.667606 26 6 0 0.298738 6.534997 11.627856 27 6 0 -0.049968 7.068788 12.858082 28 6 0 0.258180 8.404320 13.144542 29 6 0 0.915083 9.196524 12.196844 30 6 0 1.258113 8.652018 10.968345 31 6 0 -0.100912 8.962848 14.420018 32 1 0 4.188856 5.671890 0.398469 33 1 0 6.011349 8.818182 2.437836 34 1 0 0.834105 6.459065 4.721647 35 1 0 -0.485265 10.428293 4.555853 36 1 0 3.702232 8.371927 6.689596 37 1 0 0.442778 4.734855 9.347341 38 1 0 0.061822 5.497222 11.420489 39 1 0 -0.555907 6.459124 13.598039 40 1 0 1.151489 10.229654 12.425539 41 1 0 1.766347 9.256116 10.226411 42 1 0 5.325759 8.148525 4.820462 43 1 0 5.584386 6.391641 4.944492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137869 0.000000 3 F 5.944202 5.281235 0.000000 4 O 2.826330 4.926428 4.195811 0.000000 5 H 3.701106 5.052445 4.280203 0.977940 0.000000 6 N 7.612913 7.010250 3.892749 4.855123 4.167819 7 N 5.593351 5.936679 3.869086 2.772903 1.977093 8 N 5.646205 6.167494 2.860304 2.971952 2.557925 9 N 2.567015 5.627577 5.367395 4.193973 5.144443 10 N 9.353188 11.722559 12.332235 11.738767 12.701539 11 C 6.848669 6.463898 4.317425 4.051885 3.210849 12 C 6.916529 6.804385 2.896241 4.281048 3.816588 13 C 4.688426 6.136571 2.741225 2.421636 2.518636 14 C 3.349143 4.910778 2.960971 1.379217 1.911679 15 C 3.677383 3.695131 2.419952 2.480517 2.912067 16 C 3.537164 2.338458 3.597659 2.803005 3.116299 17 C 4.643447 1.341807 3.985633 4.127080 4.328337 18 C 5.575849 2.406904 3.566733 5.045040 5.287628 19 C 5.776639 3.572980 2.345644 4.841306 5.065684 20 C 5.095611 4.064046 1.349329 3.786313 4.021875 21 C 2.868066 4.865358 3.264622 2.399405 3.203741 22 C 1.743728 5.002525 4.686315 2.898316 3.849661 23 C 1.714051 5.961876 7.069289 4.493989 5.398928 24 C 2.543266 6.133158 6.680813 4.928442 5.885597 25 C 3.989066 7.156538 7.742653 6.384676 7.345230 26 C 4.700819 8.033173 9.076957 7.346661 8.293260 27 C 6.077116 9.118289 10.128046 8.681807 9.635291 28 C 6.764170 9.415073 10.021861 9.154159 10.116648 29 C 6.302372 8.690953 8.839917 8.413517 9.367274 30 C 4.985963 7.545311 7.619799 7.027971 7.980626 31 C 8.197723 10.676872 11.286308 10.585134 11.547853 32 H 7.361067 6.709837 5.274478 4.631678 3.697757 33 H 7.418450 7.315404 2.690053 4.966825 4.657163 34 H 2.936754 2.588792 4.475199 2.435169 2.754959 35 H 6.190987 2.679812 4.498764 6.012874 6.305612 36 H 3.745190 5.611217 3.077388 3.329010 4.065035 37 H 2.444233 6.548634 8.099471 5.260931 6.108131 38 H 4.422148 8.043025 9.405299 7.197614 8.111521 39 H 6.774825 9.880663 11.141433 9.474295 10.414919 40 H 7.130190 9.171726 8.991165 9.035431 9.972419 41 H 4.923309 7.128930 6.699064 6.583108 7.509002 42 H 5.270800 6.515489 2.260386 3.356445 3.554323 43 H 4.715616 6.956912 3.798026 2.586424 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182324 6.614013 6.142399 0.000000 10 N 15.680303 14.229214 13.668368 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811607 15.412815 12 C 1.322227 2.198675 1.340968 7.190876 14.595571 13 C 3.609402 2.432169 1.454933 4.901118 12.348976 14 C 4.488288 2.864873 2.437931 3.775621 11.377440 15 C 4.916099 3.692847 3.264433 3.600805 10.979280 16 C 5.556126 4.182103 4.193123 4.009031 11.113494 17 C 6.124070 5.111102 5.112792 4.808675 11.352774 18 C 6.364514 5.766442 5.468300 5.080163 11.221127 19 C 5.579169 5.240254 4.671743 5.042035 11.450835 20 C 4.687772 4.163334 3.463063 4.532130 11.494147 21 C 5.775466 4.322559 3.753904 2.410064 9.955297 22 C 7.085288 5.389069 5.041883 1.300433 8.874896 23 C 9.194646 7.251529 7.177752 2.308167 7.766499 24 C 9.301738 7.561724 7.250164 1.377869 6.863493 25 C 10.628526 8.974084 8.577620 2.459860 5.388402 26 C 11.808496 10.036289 9.745738 3.742982 4.831447 27 C 13.042476 11.337938 10.980873 4.881093 3.508996 28 C 13.212989 11.682055 11.180652 5.072651 2.595991 29 C 12.180400 10.794588 10.188805 4.225195 3.509236 30 C 10.852614 9.420110 8.847346 2.838887 4.832701 31 C 14.574169 13.090609 12.553239 6.477075 1.158028 32 H 2.151769 2.100874 3.128983 8.564895 16.168600 33 H 2.153071 3.226287 2.128831 7.333941 14.511173 34 H 5.897398 4.201174 4.476130 4.096611 11.191942 35 H 7.403141 6.850315 6.548764 5.492471 10.938985 36 H 6.016092 4.868588 4.027527 2.570467 9.722404 37 H 10.054422 8.028848 8.069456 3.351678 7.732008 38 H 11.851164 9.950809 9.796122 4.099211 5.634667 39 H 13.955151 12.179000 11.887236 5.846995 3.488627 40 H 12.498977 11.270543 10.564292 4.858687 3.489124 41 H 10.073110 8.791025 8.116823 2.463897 5.650745 42 H 3.931986 3.305297 2.070163 4.945562 12.132418 43 H 4.146399 2.796410 2.086418 5.126764 12.454999 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058746 3.622900 1.516481 0.000000 15 C 4.630633 4.123183 2.682612 1.560805 0.000000 16 C 5.027059 5.057937 3.890937 2.586410 1.481571 17 C 5.719925 5.739287 4.980724 3.820056 2.454233 18 C 6.264859 5.854817 5.294712 4.365452 2.817882 19 C 5.707907 4.908278 4.480901 3.867206 2.423051 20 C 4.784351 3.852763 3.153162 2.665895 1.471871 21 C 5.472193 4.789897 2.596749 1.469818 1.577252 22 C 6.610936 6.175846 3.881126 2.616073 2.671917 23 C 8.507215 8.406343 6.082080 4.783962 4.869882 24 C 8.797662 8.378414 6.036529 4.829437 4.723480 25 C 10.196754 9.648368 7.315903 6.184772 5.964535 26 C 11.283063 10.873729 8.500286 7.331491 7.180541 27 C 12.574998 12.065332 9.704733 8.582789 8.359182 28 C 12.881922 12.165020 9.877071 8.846300 8.506236 29 C 11.953332 11.093014 8.887901 7.932618 7.518657 30 C 10.588136 9.788337 7.558335 6.561292 6.185704 31 C 14.280950 13.503755 11.239406 10.244344 9.868310 32 H 1.080351 3.137398 4.463938 4.874098 5.393153 33 H 3.152703 1.080370 2.872493 4.071731 4.445086 34 H 5.139146 5.499826 4.171090 2.766625 2.224262 35 H 7.327456 6.902384 6.326132 5.358462 3.800513 36 H 5.940114 4.879565 2.758614 2.181561 2.210478 37 H 9.280044 9.329217 7.023313 5.722698 5.843268 38 H 11.212536 10.991408 8.603100 7.386047 7.349458 39 H 13.428848 13.007506 10.623140 9.478109 9.296739 40 H 12.382220 11.371286 9.271046 8.415057 7.923396 41 H 9.910857 8.973618 6.841054 5.935224 5.483861 42 H 4.145051 2.665472 1.087033 2.177576 2.911833 43 H 3.901753 3.166384 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758658 2.369041 1.346014 0.000000 20 C 2.442460 2.733769 2.358511 1.332683 0.000000 21 C 2.635707 3.734822 4.063353 3.637686 2.650367 22 C 3.088681 4.138831 4.660436 4.590927 3.875241 23 C 4.716195 5.576373 6.321435 6.624171 6.135260 24 C 4.821237 5.568028 6.005821 6.185759 5.770457 25 C 6.076935 6.648681 6.898495 7.102705 6.836573 26 C 7.141462 7.695214 8.058938 8.378699 8.137212 27 C 8.349716 8.800448 9.030977 9.350454 9.200572 28 C 8.634140 8.991139 8.996037 9.219638 9.150316 29 C 7.788424 8.124801 7.982828 8.086390 8.024999 30 C 6.478109 6.914728 6.868700 6.946222 6.785731 31 C 10.000192 10.285348 10.206943 10.434724 10.433882 32 H 5.545715 6.157788 6.828666 6.428661 5.618153 33 H 5.553917 6.156140 6.029407 4.912700 3.902458 34 H 1.082992 2.110123 3.400655 3.841398 3.432880 35 H 3.304099 2.190414 1.088580 2.162399 3.331266 36 H 3.477823 4.390797 4.381920 3.705905 2.727287 37 H 5.538369 6.341830 7.176454 7.585391 7.140458 38 H 7.186473 7.810043 8.357534 8.746305 8.445609 39 H 9.207957 9.656506 9.959140 10.339871 10.193675 40 H 8.290187 8.542261 8.220164 8.237058 8.247881 41 H 5.937997 6.355152 6.159796 6.095591 5.929627 42 H 4.315858 5.255295 5.274304 4.259278 2.957966 43 H 4.670350 5.864529 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613825 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539840 1.475220 0.000000 26 C 6.100752 4.723288 3.020358 2.507290 1.401413 27 C 7.285565 5.975167 4.404367 3.778522 2.422129 28 C 7.450724 6.306157 5.207651 4.267520 2.792411 29 C 6.488386 5.517939 4.955653 3.765172 2.422314 30 C 5.126491 4.131566 3.774686 2.485959 1.400768 31 C 8.831542 7.726782 6.621460 5.705472 4.230374 32 H 6.297648 7.325587 9.051986 9.463374 10.892004 33 H 5.004929 6.456836 8.791460 8.601493 9.775684 34 H 2.958623 3.054653 4.257770 4.665160 6.008906 35 H 4.881459 5.286011 6.701821 6.299333 7.006740 36 H 1.085500 2.132658 4.487573 3.914664 4.948945 37 H 4.931527 3.482882 1.080120 2.213029 2.945837 38 H 6.297977 4.843419 2.718714 2.735249 2.162813 39 H 8.230935 6.870032 5.065435 4.654234 3.406309 40 H 6.949567 6.155369 5.899260 4.635134 3.406675 41 H 4.469112 3.733156 4.042987 2.677174 2.147307 42 H 2.751393 4.143574 6.477043 6.201630 7.348333 43 H 3.087499 4.117184 6.093026 6.141263 7.420318 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790583 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407707 1.386855 0.000000 31 C 3.721605 2.455545 1.437964 2.455474 3.722582 32 H 11.915415 13.234837 13.615387 12.741361 11.366296 33 H 11.059083 12.181193 12.161570 11.016047 9.766803 34 H 6.927345 8.207005 8.663768 7.961081 6.634008 35 H 8.110834 8.966759 8.855211 7.865301 6.878558 36 H 6.272520 7.336716 7.316343 6.227194 4.935571 37 H 2.908953 4.244448 5.283728 5.315000 4.317011 38 H 1.084485 2.132836 3.385578 3.874999 3.404157 39 H 2.148905 1.084066 2.156892 3.408888 3.874886 40 H 3.874786 3.409056 2.155646 1.084226 2.150284 41 H 3.394468 3.874158 3.393466 2.147279 1.083375 42 H 8.614814 9.729728 9.748646 8.658139 7.388891 43 H 8.522088 9.738038 9.982994 9.070080 7.753240 31 32 33 34 35 31 C 0.000000 32 H 15.027853 0.000000 33 H 13.451890 4.168891 0.000000 34 H 10.059900 5.528460 6.130667 0.000000 35 H 9.979830 7.858411 7.020288 4.186048 0.000000 36 H 8.635539 6.863328 4.858870 3.969637 5.129973 37 H 6.625977 9.746458 9.768511 4.952078 7.498990 38 H 4.586308 11.770635 11.274471 6.811464 8.469828 39 H 2.674192 14.048529 13.162223 8.984568 9.875242 40 H 2.674182 13.215492 11.196638 8.583008 8.040546 41 H 4.599892 10.737954 8.881088 6.244597 6.212808 42 H 11.057276 5.194256 2.568147 4.799895 6.247828 43 H 11.345453 4.809561 3.514786 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560211 0.000000 38 H 6.625546 2.241489 0.000000 39 H 8.337695 4.694561 2.459384 0.000000 40 H 6.546640 6.338011 4.959174 4.301959 0.000000 41 H 4.127772 4.792327 4.296570 4.958216 2.482336 42 H 2.485841 7.482599 8.848661 10.700183 8.921481 43 H 3.241824 6.968942 8.557875 10.610919 9.505103 41 42 43 41 H 0.000000 42 H 6.566616 0.000000 43 H 7.119080 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277533 0.0637764 0.0619001 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3751372812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000246 0.000162 -0.000110 Rot= 1.000000 -0.000003 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3122 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2337 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 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 -0.000000051 -0.000000117 -0.000001078 2 9 0.000000141 0.000001518 -0.000000008 3 9 0.000000199 0.000001325 0.000000943 4 8 0.000000130 0.000000785 -0.000000701 5 1 0.000000093 0.000001270 -0.000000964 6 7 0.000000343 0.000002589 0.000000273 7 7 0.000000067 0.000001777 -0.000000497 8 7 0.000000359 0.000001488 0.000000038 9 7 -0.000000187 -0.000000675 -0.000000013 10 7 -0.000000473 -0.000003688 0.000000657 11 6 0.000000436 0.000002724 -0.000000476 12 6 0.000000223 0.000002076 0.000000057 13 6 0.000000202 0.000001004 -0.000000012 14 6 -0.000000184 0.000000825 -0.000000123 15 6 -0.000000031 0.000001140 -0.000000085 16 6 0.000000303 0.000000986 -0.000000111 17 6 0.000000253 0.000001120 0.000000240 18 6 0.000000150 0.000001293 0.000000788 19 6 0.000000418 0.000001501 0.000001202 20 6 0.000000175 0.000000722 0.000000942 21 6 0.000000215 0.000000207 0.000000183 22 6 0.000000004 -0.000000320 -0.000000331 23 6 -0.000000061 -0.000000937 -0.000001078 24 6 -0.000000172 -0.000000922 -0.000000369 25 6 -0.000000203 -0.000001639 -0.000000257 26 6 -0.000000312 -0.000002003 -0.000000541 27 6 -0.000000383 -0.000002843 -0.000000509 28 6 -0.000000313 -0.000002543 0.000000267 29 6 -0.000000236 -0.000002343 0.000000525 30 6 -0.000000207 -0.000001803 0.000000428 31 6 -0.000000465 -0.000003280 0.000000597 32 1 0.000000304 0.000002824 -0.000000679 33 1 0.000000344 0.000001808 0.000000780 34 1 0.000000084 0.000001130 -0.000000592 35 1 0.000000162 0.000001123 0.000001119 36 1 -0.000000017 0.000000031 0.000000449 37 1 -0.000000242 -0.000000953 -0.000001312 38 1 -0.000000384 -0.000001944 -0.000001049 39 1 -0.000000476 -0.000002882 -0.000000643 40 1 -0.000000253 -0.000002404 0.000001142 41 1 -0.000000162 -0.000001503 0.000000732 42 1 0.000000159 0.000000790 0.000000406 43 1 0.000000045 0.000000739 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000067 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 31 57 58 59 60 101 DE= 7.82D-11 DEPred=-4.75D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 5.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00014 0.00190 0.00279 0.00315 0.00807 Eigenvalues --- 0.01190 0.01413 0.01604 0.01658 0.01767 Eigenvalues --- 0.01817 0.01903 0.01935 0.02036 0.02082 Eigenvalues --- 0.02100 0.02149 0.02164 0.02172 0.02192 Eigenvalues --- 0.02206 0.02226 0.02237 0.02299 0.02305 Eigenvalues --- 0.02474 0.02542 0.02589 0.02635 0.02802 Eigenvalues --- 0.02983 0.03348 0.04338 0.05190 0.05744 Eigenvalues --- 0.05788 0.05959 0.06718 0.06789 0.07457 Eigenvalues --- 0.07973 0.08478 0.09147 0.10358 0.12394 Eigenvalues --- 0.13207 0.14314 0.15270 0.15909 0.15970 Eigenvalues --- 0.16002 0.16013 0.16035 0.16066 0.16210 Eigenvalues --- 0.16449 0.16989 0.18152 0.19745 0.20707 Eigenvalues --- 0.22001 0.22200 0.22842 0.23109 0.23871 Eigenvalues --- 0.24037 0.24078 0.24678 0.24826 0.25188 Eigenvalues --- 0.25481 0.26100 0.27770 0.28839 0.29186 Eigenvalues --- 0.29877 0.30507 0.30918 0.32278 0.32589 Eigenvalues --- 0.33363 0.34299 0.34387 0.34811 0.34999 Eigenvalues --- 0.35036 0.35289 0.35373 0.35380 0.35435 Eigenvalues --- 0.35485 0.35632 0.35689 0.35954 0.36003 Eigenvalues --- 0.36418 0.36445 0.38655 0.39956 0.42166 Eigenvalues --- 0.42512 0.43917 0.45726 0.45897 0.46451 Eigenvalues --- 0.46939 0.47265 0.48152 0.49535 0.50169 Eigenvalues --- 0.51034 0.51818 0.52507 0.52750 0.53576 Eigenvalues --- 0.55138 0.55856 0.56732 0.58966 0.61257 Eigenvalues --- 0.64583 0.67215 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.19124054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39132 0.60868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 -0.00000 0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 -0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86573 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 -0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98057 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 -0.00000 -0.00000 0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-4.922235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645043 5.301679 7.296095 2 9 0 -1.111905 7.922376 3.842236 3 9 0 3.888829 9.620152 3.882912 4 8 0 3.114662 5.624696 4.903608 5 1 0 3.256983 5.387650 3.965567 6 7 0 5.257086 7.456340 0.950468 7 7 0 4.350024 6.052598 2.458252 8 7 0 4.951474 7.088118 3.082341 9 7 0 2.053977 7.542753 8.479279 10 7 0 -0.390105 9.412754 15.447134 11 6 0 4.556546 6.319374 1.181223 12 6 0 5.483787 7.914225 2.169990 13 6 0 4.939311 7.173530 4.534714 14 6 0 3.539397 6.927148 5.063158 15 6 0 2.419396 8.005666 4.927116 16 6 0 1.063400 7.509838 4.594726 17 6 0 0.117137 8.360885 4.154666 18 6 0 0.345911 9.792184 4.256692 19 6 0 1.633624 10.180311 4.202782 20 6 0 2.659047 9.344715 4.365051 21 6 0 3.074972 7.578039 6.296452 22 6 0 2.295443 6.918121 7.364535 23 6 0 1.007568 5.523182 8.871701 24 6 0 1.323168 6.765227 9.350999 25 6 0 0.953162 7.318335 10.667601 26 6 0 0.298612 6.535043 11.627798 27 6 0 -0.050112 7.068843 12.858014 28 6 0 0.258149 8.404340 13.144518 29 6 0 0.915181 9.196499 12.196871 30 6 0 1.258230 8.651983 10.968382 31 6 0 -0.100964 8.962879 14.419983 32 1 0 4.188815 5.671909 0.398456 33 1 0 6.011308 8.818216 2.437800 34 1 0 0.834127 6.459036 4.721689 35 1 0 -0.485291 10.428249 4.555912 36 1 0 3.702259 8.371930 6.689594 37 1 0 0.442898 4.734806 9.347380 38 1 0 0.061594 5.497298 11.420394 39 1 0 -0.556156 6.459215 13.597928 40 1 0 1.151672 10.229602 12.425599 41 1 0 1.766563 9.256046 10.226488 42 1 0 5.325764 8.148547 4.820436 43 1 0 5.584412 6.391665 4.944460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137895 0.000000 3 F 5.944208 5.281235 0.000000 4 O 2.826325 4.926430 4.195811 0.000000 5 H 3.701102 5.052448 4.280202 0.977940 0.000000 6 N 7.612910 7.010247 3.892741 4.855122 4.167818 7 N 5.593347 5.936679 3.869082 2.772902 1.977092 8 N 5.646200 6.167495 2.860302 2.971952 2.557925 9 N 2.567014 5.627530 5.367389 4.193974 5.144442 10 N 9.353192 11.722452 12.332215 11.738770 12.701538 11 C 6.848665 6.463895 4.317419 4.051883 3.210848 12 C 6.916524 6.804383 2.896235 4.281048 3.816587 13 C 4.688417 6.136572 2.741226 2.421635 2.518635 14 C 3.349139 4.910779 2.960972 1.379217 1.911679 15 C 3.677394 3.695130 2.419951 2.480518 2.912067 16 C 3.537184 2.338458 3.597659 2.803006 3.116300 17 C 4.643471 1.341807 3.985633 4.127081 4.328339 18 C 5.575873 2.406904 3.566732 5.045041 5.287628 19 C 5.776657 3.572981 2.345644 4.841308 5.065685 20 C 5.095622 4.064045 1.349329 3.786314 4.021874 21 C 2.868065 4.865356 3.264623 2.399404 3.203741 22 C 1.743728 5.002514 4.686315 2.898315 3.849660 23 C 1.714051 5.961864 7.069289 4.493986 5.398924 24 C 2.543267 6.133111 6.680808 4.928443 5.885596 25 C 3.989067 7.156465 7.742643 6.384678 7.345229 26 C 4.700820 8.033009 9.076939 7.346673 8.293265 27 C 6.077118 9.118124 10.128025 8.681816 9.635294 28 C 6.764173 9.414977 10.021845 9.154162 10.116648 29 C 6.302375 8.690938 8.839909 8.413512 9.367269 30 C 4.985965 7.545318 7.619796 7.027965 7.980620 31 C 8.197726 10.676769 11.286290 10.585137 11.547852 32 H 7.361064 6.709833 5.274471 4.631676 3.697755 33 H 7.418445 7.315404 2.690049 4.966824 4.657162 34 H 2.936771 2.588792 4.475199 2.435170 2.754962 35 H 6.191014 2.679809 4.498764 6.012876 6.305613 36 H 3.745186 5.611214 3.077390 3.329011 4.065036 37 H 2.444231 6.548636 8.099473 5.260925 6.108125 38 H 4.422151 8.042797 9.405279 7.197635 8.111533 39 H 6.774826 9.880447 11.141408 9.474309 10.414925 40 H 7.130193 9.171761 8.991161 9.035422 9.972411 41 H 4.923311 7.129021 6.699071 6.583094 7.508992 42 H 5.270793 6.515491 2.260388 3.356445 3.554322 43 H 4.715600 6.956913 3.798027 2.586422 2.717205 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614012 6.142403 0.000000 10 N 15.680294 14.229214 13.668376 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811602 15.412805 12 C 1.322227 2.198675 1.340968 7.190878 14.595573 13 C 3.609402 2.432169 1.454933 4.901129 12.348996 14 C 4.488287 2.864872 2.437931 3.775622 11.377441 15 C 4.916093 3.692843 3.264431 3.600789 10.979251 16 C 5.556121 4.182101 4.193123 4.008999 11.113438 17 C 6.124064 5.111100 5.112791 4.808635 11.352689 18 C 6.364505 5.766439 5.468299 5.080125 11.221037 19 C 5.579162 5.240251 4.671743 5.042008 11.450767 20 C 4.687765 4.163330 3.463062 4.532113 11.494108 21 C 5.775463 4.322558 3.753903 2.410064 9.955296 22 C 7.085284 5.389067 5.041883 1.300433 8.874895 23 C 9.194641 7.251525 7.177751 2.308167 7.766504 24 C 9.301734 7.561723 7.250168 1.377869 6.863495 25 C 10.628522 8.974084 8.577626 2.459860 5.388403 26 C 11.808497 10.036297 9.745760 3.742987 4.831447 27 C 13.042475 11.337945 10.980893 4.881096 3.508996 28 C 13.212983 11.682055 11.180659 5.072651 2.595991 29 C 12.180389 10.794580 10.188797 4.225189 3.509237 30 C 10.852604 9.420101 8.847337 2.838880 4.832701 31 C 14.574162 13.090609 12.553246 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564887 16.168584 33 H 2.153070 3.226287 2.128831 7.333945 14.511179 34 H 5.897397 4.201175 4.476132 4.096579 11.191888 35 H 7.403132 6.850311 6.548763 5.492429 10.938876 36 H 6.016091 4.868588 4.027528 2.570475 9.722410 37 H 10.054416 8.028841 8.069451 3.351677 7.732017 38 H 11.851173 9.950828 9.796160 4.099223 5.634666 39 H 13.955153 12.179012 11.887265 5.847001 3.488628 40 H 12.498961 11.270529 10.564274 4.858679 3.489124 41 H 10.073095 8.791009 8.116798 2.463883 5.650745 42 H 3.931986 3.305297 2.070163 4.945575 12.132439 43 H 4.146401 2.796410 2.086418 5.126785 12.455039 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537126 0.000000 14 C 4.058744 3.622899 1.516482 0.000000 15 C 4.630627 4.123179 2.682612 1.560805 0.000000 16 C 5.027055 5.057934 3.890937 2.586410 1.481570 17 C 5.719920 5.739284 4.980725 3.820056 2.454232 18 C 6.264852 5.854813 5.294712 4.365453 2.817881 19 C 5.707901 4.908273 4.480902 3.867207 2.423052 20 C 4.784344 3.852759 3.153163 2.665896 1.471870 21 C 5.472191 4.789896 2.596749 1.469817 1.577253 22 C 6.610933 6.175845 3.881128 2.616073 2.671915 23 C 8.507210 8.406340 6.082081 4.783960 4.869880 24 C 8.797657 8.378415 6.036539 4.829438 4.723467 25 C 10.196748 9.648370 7.315918 6.184773 5.964515 26 C 11.283060 10.873744 8.500329 7.331502 7.180501 27 C 12.574993 12.065346 9.704773 8.582798 8.359141 28 C 12.881915 12.165022 9.877089 8.846302 8.506211 29 C 11.953322 11.093004 8.887895 7.932612 7.518649 30 C 10.588127 9.788326 7.558324 6.561284 6.185703 31 C 14.280942 13.503757 11.239425 10.244345 9.868282 32 H 1.080351 3.137398 4.463938 4.874096 5.393146 33 H 3.152702 1.080370 2.872494 4.071730 4.445084 34 H 5.139145 5.499826 4.171091 2.766625 2.224262 35 H 7.327448 6.902379 6.326133 5.358462 3.800514 36 H 5.940113 4.879565 2.758617 2.181561 2.210478 37 H 9.280036 9.329212 7.023308 5.722694 5.843270 38 H 11.212538 10.991437 8.603165 7.386070 7.349407 39 H 13.428844 13.007527 10.623194 9.478123 9.296688 40 H 12.382207 11.371267 9.271022 8.415044 7.923400 41 H 9.910846 8.973595 6.841015 5.935207 5.483884 42 H 4.145051 2.665472 1.087033 2.177576 2.911834 43 H 3.901754 3.166385 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635705 3.734821 4.063353 3.637686 2.650367 22 C 3.088673 4.138822 4.660430 4.590923 3.875238 23 C 4.716188 5.576365 6.321430 6.624168 6.135258 24 C 4.821209 5.567990 6.005786 6.185735 5.770443 25 C 6.076894 6.648622 6.898438 7.102663 6.836549 26 C 7.141374 7.695085 8.058809 8.378610 8.137162 27 C 8.349629 8.800319 9.030845 9.350361 9.200520 28 C 8.634089 8.991063 8.995958 9.219579 9.150282 29 C 7.788414 8.124789 7.982816 8.086378 8.024989 30 C 6.478112 6.914735 6.868709 6.946226 6.785731 31 C 10.000137 10.285267 10.206857 10.434661 10.433845 32 H 5.545708 6.157781 6.828657 6.428653 5.618145 33 H 5.553915 6.156138 6.029404 4.912696 3.902454 34 H 1.082992 2.110123 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477822 4.390795 4.381918 3.705904 2.727288 37 H 5.538370 6.341833 7.176461 7.585397 7.140461 38 H 7.186353 7.809866 8.357362 8.746188 8.445545 39 H 9.207845 9.656339 9.958971 10.339752 10.193609 40 H 8.290203 8.542289 8.220196 8.237077 8.247887 41 H 5.938048 6.355230 6.159883 6.095652 5.929657 42 H 4.315859 5.255296 5.274305 4.259280 2.957968 43 H 4.670350 5.864529 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539842 1.475220 0.000000 26 C 6.100759 4.723293 3.020356 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488379 5.517935 4.955659 3.765173 2.422315 30 C 5.126484 4.131562 3.774692 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230375 32 H 6.297645 7.325582 9.051979 9.463366 10.891993 33 H 5.004928 6.456836 8.791459 8.601497 9.775690 34 H 2.958620 3.054642 4.257758 4.665128 6.008863 35 H 4.881460 5.286005 6.701817 6.299294 7.006673 36 H 1.085500 2.132659 4.487573 3.914670 4.948953 37 H 4.931526 3.482881 1.080120 2.213030 2.945841 38 H 6.297992 4.843429 2.718708 2.735252 2.162814 39 H 8.230943 6.870037 5.065434 4.654236 3.406309 40 H 6.949555 6.155363 5.899267 4.635134 3.406676 41 H 4.469097 3.733147 4.042994 2.677174 2.147307 42 H 2.751394 4.143578 6.477045 6.201641 7.348350 43 H 3.087500 4.117188 6.093028 6.141282 7.420346 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915401 13.234822 13.615373 12.741350 11.366288 33 H 11.059106 12.181214 12.161576 11.016038 9.766791 34 H 6.927257 8.206919 8.663717 7.961069 6.634007 35 H 8.110680 8.966598 8.855115 7.865290 6.878572 36 H 6.272545 7.336738 7.316350 6.227184 4.935558 37 H 2.908948 4.244448 5.283737 5.315013 4.317023 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614861 9.729772 9.748666 8.658132 7.388879 43 H 8.522162 9.738109 9.983030 9.070076 7.753227 31 32 33 34 35 31 C 0.000000 32 H 15.027837 0.000000 33 H 13.451896 4.168890 0.000000 34 H 10.059847 5.528458 6.130668 0.000000 35 H 9.979726 7.858401 7.020285 4.186048 0.000000 36 H 8.635545 6.863327 4.858871 3.969633 5.129972 37 H 6.625986 9.746450 9.768507 4.952075 7.499000 38 H 4.586307 11.770622 11.274510 6.811342 8.469620 39 H 2.674192 14.048511 13.162254 8.984459 9.875035 40 H 2.674183 13.215482 11.196616 8.583020 8.040590 41 H 4.599892 10.737949 8.881059 6.244639 6.212917 42 H 11.057297 5.194255 2.568147 4.799896 6.247830 43 H 11.345492 4.809562 3.514788 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625587 2.241467 0.000000 39 H 8.337725 4.694557 2.459382 0.000000 40 H 6.546617 6.338027 4.959174 4.301959 0.000000 41 H 4.127735 4.792341 4.296570 4.958215 2.482336 42 H 2.485844 7.482595 8.848731 10.700243 8.921454 43 H 3.241827 6.968935 8.557986 10.611016 9.505072 41 42 43 41 H 0.000000 42 H 6.566572 0.000000 43 H 7.119022 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277548 0.0637766 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3764372639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000139 -0.000094 0.000063 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1962 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3275 2677. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000087 -0.000000145 -0.000001034 2 9 0.000000198 0.000001483 -0.000000026 3 9 0.000000217 0.000001284 0.000000988 4 8 0.000000095 0.000000822 -0.000000843 5 1 0.000000083 0.000001281 -0.000000911 6 7 0.000000356 0.000002546 0.000000130 7 7 0.000000182 0.000001944 -0.000000543 8 7 0.000000239 0.000001561 -0.000000040 9 7 -0.000000078 -0.000000712 -0.000000030 10 7 -0.000000462 -0.000003734 0.000000607 11 6 0.000000296 0.000002505 -0.000000439 12 6 0.000000311 0.000002004 0.000000353 13 6 0.000000147 0.000000983 -0.000000021 14 6 0.000000033 0.000000851 -0.000000208 15 6 0.000000117 0.000000862 0.000000160 16 6 0.000000146 0.000001057 -0.000000124 17 6 0.000000189 0.000001264 0.000000213 18 6 0.000000197 0.000001270 0.000000865 19 6 0.000000243 0.000001240 0.000001151 20 6 0.000000286 0.000001084 0.000000827 21 6 0.000000079 0.000000238 0.000000140 22 6 -0.000000056 -0.000000196 -0.000000320 23 6 -0.000000180 -0.000000865 -0.000001010 24 6 -0.000000176 -0.000001030 -0.000000424 25 6 -0.000000227 -0.000001638 -0.000000176 26 6 -0.000000311 -0.000002026 -0.000000606 27 6 -0.000000393 -0.000002674 -0.000000409 28 6 -0.000000342 -0.000002731 0.000000179 29 6 -0.000000241 -0.000002271 0.000000568 30 6 -0.000000200 -0.000001828 0.000000410 31 6 -0.000000456 -0.000003198 0.000000674 32 1 0.000000324 0.000002833 -0.000000732 33 1 0.000000330 0.000001866 0.000000783 34 1 0.000000096 0.000001035 -0.000000588 35 1 0.000000238 0.000001123 0.000001113 36 1 0.000000033 0.000000052 0.000000437 37 1 -0.000000249 -0.000001026 -0.000001367 38 1 -0.000000324 -0.000001940 -0.000001041 39 1 -0.000000427 -0.000002894 -0.000000637 40 1 -0.000000282 -0.000002407 0.000001118 41 1 -0.000000173 -0.000001455 0.000000707 42 1 0.000000149 0.000000828 0.000000437 43 1 0.000000083 0.000000755 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 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 31 57 58 59 60 102 DE= -6.23D-11 DEPred=-4.92D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00019 0.00183 0.00269 0.00346 0.00793 Eigenvalues --- 0.01156 0.01407 0.01602 0.01658 0.01758 Eigenvalues --- 0.01820 0.01898 0.01931 0.02039 0.02078 Eigenvalues --- 0.02099 0.02150 0.02160 0.02172 0.02193 Eigenvalues --- 0.02206 0.02223 0.02232 0.02299 0.02307 Eigenvalues --- 0.02462 0.02544 0.02581 0.02633 0.02765 Eigenvalues --- 0.02985 0.03319 0.04316 0.05196 0.05712 Eigenvalues --- 0.05783 0.05926 0.06696 0.06736 0.07455 Eigenvalues --- 0.07937 0.08560 0.09123 0.10282 0.12348 Eigenvalues --- 0.13093 0.14375 0.15269 0.15909 0.15962 Eigenvalues --- 0.16003 0.16013 0.16039 0.16072 0.16206 Eigenvalues --- 0.16440 0.16998 0.18162 0.19771 0.20692 Eigenvalues --- 0.22004 0.22185 0.22835 0.23158 0.23846 Eigenvalues --- 0.24002 0.24072 0.24658 0.24820 0.25197 Eigenvalues --- 0.25412 0.26132 0.27785 0.28782 0.29121 Eigenvalues --- 0.29893 0.30378 0.31010 0.32261 0.32647 Eigenvalues --- 0.33430 0.34137 0.34319 0.34833 0.35022 Eigenvalues --- 0.35029 0.35283 0.35367 0.35400 0.35433 Eigenvalues --- 0.35486 0.35636 0.35690 0.35955 0.36004 Eigenvalues --- 0.36363 0.36471 0.38638 0.39926 0.42172 Eigenvalues --- 0.42516 0.43940 0.45824 0.46115 0.46437 Eigenvalues --- 0.46883 0.47309 0.48066 0.49429 0.49852 Eigenvalues --- 0.50660 0.51951 0.52306 0.52795 0.53506 Eigenvalues --- 0.55135 0.55468 0.56752 0.58956 0.60799 Eigenvalues --- 0.64598 0.67542 1.29856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.19514054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46550 0.53450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 0.00000 -0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05420 -0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 -0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 0.00000 0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 -0.00000 -0.00000 0.00000 0.00000 2.98058 R26 2.54472 -0.00000 -0.00000 0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54360 0.00000 -0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.865797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645059 5.301665 7.296100 2 9 0 -1.111898 7.922435 3.842283 3 9 0 3.888861 9.620139 3.882922 4 8 0 3.114648 5.624686 4.903598 5 1 0 3.256950 5.387651 3.965552 6 7 0 5.257074 7.456339 0.950458 7 7 0 4.349979 6.052607 2.458231 8 7 0 4.951467 7.088101 3.082329 9 7 0 2.053991 7.542741 8.479280 10 7 0 -0.390169 9.412773 15.447100 11 6 0 4.556500 6.319393 1.181203 12 6 0 5.483798 7.914203 2.169983 13 6 0 4.939316 7.173498 4.534703 14 6 0 3.539402 6.927132 5.063155 15 6 0 2.419415 8.005665 4.927128 16 6 0 1.063410 7.509859 4.594747 17 6 0 0.117154 8.360923 4.154703 18 6 0 0.345950 9.792219 4.256740 19 6 0 1.633667 10.180328 4.202821 20 6 0 2.659080 9.344715 4.365071 21 6 0 3.074995 7.578020 6.296457 22 6 0 2.295461 6.918106 7.364538 23 6 0 1.007580 5.523172 8.871704 24 6 0 1.323179 6.765218 9.350999 25 6 0 0.953164 7.318331 10.667597 26 6 0 0.298697 6.535012 11.627828 27 6 0 -0.050044 7.068819 12.858037 28 6 0 0.258119 8.404348 13.144499 29 6 0 0.915071 9.196531 12.196818 30 6 0 1.258137 8.652009 10.968336 31 6 0 -0.101012 8.962893 14.419956 32 1 0 4.188744 5.671949 0.398432 33 1 0 6.011349 8.818174 2.437800 34 1 0 0.834123 6.459059 4.721704 35 1 0 -0.485240 10.428292 4.555974 36 1 0 3.702294 8.371900 6.689600 37 1 0 0.442899 4.734802 9.347381 38 1 0 0.061762 5.497242 11.420458 39 1 0 -0.556023 6.459171 13.597979 40 1 0 1.151486 10.229659 12.425513 41 1 0 1.766409 9.256092 10.226416 42 1 0 5.325786 8.148507 4.820430 43 1 0 5.584408 6.391620 4.944435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137909 0.000000 3 F 5.944211 5.281235 0.000000 4 O 2.826323 4.926432 4.195811 0.000000 5 H 3.701100 5.052441 4.280198 0.977940 0.000000 6 N 7.612913 7.010257 3.892734 4.855127 4.167824 7 N 5.593343 5.936663 3.869064 2.772901 1.977093 8 N 5.646198 6.167498 2.860296 2.971953 2.557929 9 N 2.567015 5.627501 5.367386 4.193976 5.144440 10 N 9.353190 11.722362 12.332206 11.738773 12.701537 11 C 6.848666 6.463887 4.317401 4.051885 3.210852 12 C 6.916527 6.804400 2.896239 4.281052 3.816594 13 C 4.688412 6.136575 2.741226 2.421635 2.518639 14 C 3.349138 4.910779 2.960972 1.379217 1.911679 15 C 3.677401 3.695130 2.419951 2.480517 2.912060 16 C 3.537195 2.338458 3.597659 2.803007 3.116292 17 C 4.643483 1.341807 3.985632 4.127083 4.328331 18 C 5.575883 2.406904 3.566732 5.045042 5.287621 19 C 5.776666 3.572982 2.345644 4.841309 5.065679 20 C 5.095628 4.064045 1.349328 3.786314 4.021868 21 C 2.868065 4.865354 3.264625 2.399405 3.203739 22 C 1.743728 5.002505 4.686316 2.898315 3.849658 23 C 1.714051 5.961856 7.069290 4.493986 5.398922 24 C 2.543267 6.133083 6.680805 4.928443 5.885593 25 C 3.989066 7.156419 7.742638 6.384679 7.345227 26 C 4.700820 8.033022 9.076941 7.346669 8.293261 27 C 6.077117 9.118115 10.128025 8.681814 9.635291 28 C 6.764171 9.414903 10.021838 9.154164 10.116645 29 C 6.302373 8.690810 8.839894 8.413518 9.367268 30 C 4.985964 7.545196 7.619782 7.027971 7.980619 31 C 8.197724 10.676686 11.286281 10.585139 11.547850 32 H 7.361064 6.709814 5.274448 4.631677 3.697757 33 H 7.418450 7.315434 2.690071 4.966830 4.657170 34 H 2.936783 2.588793 4.475199 2.435172 2.754954 35 H 6.191024 2.679808 4.498764 6.012876 6.305605 36 H 3.745184 5.611210 3.077393 3.329011 4.065036 37 H 2.444233 6.548626 8.099474 5.260926 6.108124 38 H 4.422150 8.042872 9.405286 7.197626 8.111527 39 H 6.774826 9.880473 11.141411 9.474305 10.414921 40 H 7.130191 9.171589 8.991140 9.035430 9.972411 41 H 4.923309 7.128846 6.699048 6.583103 7.508992 42 H 5.270788 6.515494 2.260393 3.356444 3.554325 43 H 4.715591 6.956914 3.798029 2.586420 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614007 6.142405 0.000000 10 N 15.680294 14.229211 13.668385 7.617182 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412798 12 C 1.322227 2.198675 1.340968 7.190882 14.595582 13 C 3.609401 2.432170 1.454933 4.901136 12.349015 14 C 4.488288 2.864866 2.437931 3.775623 11.377445 15 C 4.916093 3.692826 3.264429 3.600780 10.979232 16 C 5.556125 4.182084 4.193122 4.008981 11.113395 17 C 6.124070 5.111081 5.112792 4.808610 11.352620 18 C 6.364509 5.766419 5.468298 5.080098 11.220963 19 C 5.579162 5.240231 4.671741 5.041988 11.450715 20 C 4.687762 4.163310 3.463058 4.532103 11.494082 21 C 5.775463 4.322551 3.753903 2.410064 9.955298 22 C 7.085286 5.389062 5.041883 1.300433 8.874896 23 C 9.194644 7.251522 7.177751 2.308167 7.766501 24 C 9.301735 7.561719 7.250169 1.377869 6.863494 25 C 10.628522 8.974079 8.577629 2.459860 5.388403 26 C 11.808496 10.036290 9.745755 3.742985 4.831447 27 C 13.042473 11.337939 10.980891 4.881094 3.508996 28 C 13.212982 11.682051 11.180666 5.072651 2.595992 29 C 12.180389 10.794579 10.188812 4.225192 3.509237 30 C 10.852604 9.420099 8.847350 2.838884 4.832701 31 C 14.574161 13.090606 12.553254 6.477075 1.158028 32 H 2.151770 2.100873 3.128983 8.564878 16.168569 33 H 2.153070 3.226287 2.128831 7.333954 14.511198 34 H 5.897403 4.201162 4.476133 4.096562 11.191847 35 H 7.403136 6.850291 6.548763 5.492398 10.938782 36 H 6.016090 4.868583 4.027528 2.570479 9.722421 37 H 10.054420 8.028840 8.069453 3.351677 7.732011 38 H 11.851170 9.950817 9.796144 4.099216 5.634667 39 H 13.955151 12.179005 11.887258 5.846998 3.488627 40 H 12.498962 11.270530 10.564296 4.858683 3.489124 41 H 10.073095 8.791009 8.116819 2.463891 5.650745 42 H 3.931985 3.305296 2.070163 4.945581 12.132461 43 H 4.146400 2.796418 2.086419 5.126797 12.455075 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630615 4.123185 2.682611 1.560804 0.000000 16 C 5.027044 5.057945 3.890938 2.586410 1.481570 17 C 5.719908 5.739298 4.980726 3.820056 2.454232 18 C 6.264837 5.854826 5.294712 4.365452 2.817881 19 C 5.707885 4.908285 4.480903 3.867207 2.423051 20 C 4.784328 3.852766 3.153163 2.665895 1.471870 21 C 5.472186 4.789899 2.596750 1.469817 1.577254 22 C 6.610929 6.175849 3.881129 2.616073 2.671913 23 C 8.507209 8.406344 6.082081 4.783960 4.869880 24 C 8.797653 8.378419 6.036543 4.829438 4.723461 25 C 10.196743 9.648375 7.315926 6.184774 5.964504 26 C 11.283056 10.873742 8.500320 7.331498 7.180505 27 C 12.574989 12.065346 9.704771 8.582796 8.359141 28 C 12.881908 12.165030 9.877104 8.846304 8.506194 29 C 11.953313 11.093018 8.887926 7.932618 7.518617 30 C 10.588119 9.788339 7.558354 6.561291 6.185671 31 C 14.280935 13.503766 11.239443 10.244348 9.868264 32 H 1.080351 3.137398 4.463938 4.874092 5.393129 33 H 3.152702 1.080370 2.872493 4.071738 4.445100 34 H 5.139139 5.499837 4.171092 2.766626 2.224262 35 H 7.327433 6.902392 6.326132 5.358461 3.800513 36 H 5.940108 4.879567 2.758618 2.181562 2.210478 37 H 9.280038 9.329217 7.023310 5.722695 5.843270 38 H 11.212535 10.991427 8.603139 7.386059 7.349426 39 H 13.428841 13.007523 10.623182 9.478118 9.296695 40 H 12.382198 11.371287 9.271066 8.415055 7.923357 41 H 9.910836 8.973614 6.841062 5.935219 5.483834 42 H 4.145049 2.665471 1.087033 2.177577 2.911835 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635705 3.734819 4.063350 3.637684 2.650367 22 C 3.088668 4.138814 4.660422 4.590918 3.875236 23 C 4.716185 5.576359 6.321424 6.624165 6.135257 24 C 4.821194 5.567968 6.005763 6.185719 5.770434 25 C 6.076870 6.648586 6.898400 7.102637 6.836535 26 C 7.141383 7.695096 8.058819 8.378616 8.137166 27 C 8.349627 8.800313 9.030838 9.350356 9.200518 28 C 8.634052 8.991005 8.995897 9.219536 9.150260 29 C 7.788347 8.124686 7.982705 8.086299 8.024948 30 C 6.478045 6.914634 6.868602 6.946149 6.785690 31 C 10.000096 10.285202 10.206788 10.434612 10.433821 32 H 5.545691 6.157760 6.828633 6.428630 5.618123 33 H 5.553937 6.156166 6.029433 4.912724 3.902477 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381913 3.705901 2.727288 37 H 5.538367 6.341827 7.176454 7.585393 7.140460 38 H 7.186395 7.809926 8.357419 8.746226 8.445567 39 H 9.207861 9.656360 9.958992 10.339766 10.193618 40 H 8.290113 8.542150 8.220043 8.236966 8.247830 41 H 5.937948 6.355081 6.159721 6.095533 5.929593 42 H 4.315861 5.255299 5.274306 4.259282 2.957970 43 H 4.670350 5.864529 6.283187 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539840 1.475220 0.000000 26 C 6.100756 4.723290 3.020357 2.507291 1.401413 27 C 7.285567 5.975168 4.404367 3.778522 2.422130 28 C 7.450724 6.306157 5.207652 4.267521 2.792412 29 C 6.488383 5.517937 4.955655 3.765172 2.422314 30 C 5.126488 4.131564 3.774688 2.485958 1.400768 31 C 8.831542 7.726782 6.621462 5.705473 4.230375 32 H 6.297638 7.325576 9.051976 9.463359 10.891983 33 H 5.004936 6.456844 8.791466 8.601505 9.775701 34 H 2.958620 3.054637 4.257754 4.665113 6.008840 35 H 4.881456 5.285995 6.701809 6.299267 7.006626 36 H 1.085500 2.132660 4.487573 3.914672 4.948958 37 H 4.931527 3.482882 1.080120 2.213029 2.945838 38 H 6.297984 4.843424 2.718712 2.735251 2.162813 39 H 8.230939 6.870034 5.065435 4.654235 3.406309 40 H 6.949562 6.155366 5.899263 4.635134 3.406675 41 H 4.469105 3.733151 4.042989 2.677173 2.147307 42 H 2.751394 4.143578 6.477045 6.201645 7.348358 43 H 3.087500 4.117190 6.093028 6.141291 7.420363 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915397 13.234815 13.615360 12.741332 11.366270 33 H 11.059107 12.181218 12.161591 11.016063 9.766815 34 H 6.927265 8.206916 8.663682 7.961007 6.633945 35 H 8.110691 8.966589 8.855038 7.865152 6.878440 36 H 6.272538 7.336735 7.316359 6.227205 4.935580 37 H 2.908950 4.244447 5.283731 5.315004 4.317015 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408888 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394468 3.874158 3.393466 2.147279 1.083375 42 H 8.614851 9.729769 9.748683 8.658167 7.388913 43 H 8.522150 9.738107 9.983059 9.070132 7.753281 31 32 33 34 35 31 C 0.000000 32 H 15.027823 0.000000 33 H 13.451913 4.168890 0.000000 34 H 10.059809 5.528445 6.130686 0.000000 35 H 9.979638 7.858377 7.020315 4.186048 0.000000 36 H 8.635556 6.863320 4.858878 3.969632 5.129966 37 H 6.625980 9.746450 9.768514 4.952071 7.498990 38 H 4.586308 11.770623 11.274499 6.811383 8.469688 39 H 2.674192 14.048508 13.162252 8.984474 9.875060 40 H 2.674183 13.215459 11.196650 8.582938 8.040397 41 H 4.599892 10.737926 8.881094 6.244549 6.212720 42 H 11.057317 5.194254 2.568147 4.799898 6.247831 43 H 11.345525 4.809569 3.514778 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.625568 2.241479 0.000000 39 H 8.337716 4.694559 2.459383 0.000000 40 H 6.546647 6.338016 4.959174 4.301959 0.000000 41 H 4.127773 4.792332 4.296570 4.958215 2.482337 42 H 2.485845 7.482596 8.848702 10.700229 8.921506 43 H 3.241830 6.968937 8.557943 10.610998 9.505150 41 42 43 41 H 0.000000 42 H 6.566627 0.000000 43 H 7.119103 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277563 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3776140527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000033 0.000031 -0.000020 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2913 1769. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2228 2135. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000000212 -0.000001026 2 9 0.000000163 0.000001453 -0.000000087 3 9 0.000000251 0.000001308 0.000001002 4 8 0.000000027 0.000000938 -0.000000919 5 1 0.000000139 0.000001285 -0.000000821 6 7 0.000000373 0.000002576 -0.000000034 7 7 0.000000303 0.000001966 -0.000000545 8 7 0.000000193 0.000001663 -0.000000057 9 7 -0.000000116 -0.000000668 -0.000000067 10 7 -0.000000449 -0.000003716 0.000000660 11 6 0.000000251 0.000002415 -0.000000379 12 6 0.000000287 0.000001898 0.000000441 13 6 0.000000084 0.000000971 -0.000000027 14 6 0.000000235 0.000000710 -0.000000251 15 6 0.000000197 0.000000744 0.000000286 16 6 0.000000061 0.000001128 -0.000000083 17 6 0.000000254 0.000001344 0.000000288 18 6 0.000000222 0.000001247 0.000000914 19 6 0.000000117 0.000001221 0.000001054 20 6 0.000000288 0.000001165 0.000000852 21 6 -0.000000052 0.000000242 -0.000000056 22 6 -0.000000073 -0.000000155 -0.000000242 23 6 -0.000000215 -0.000000828 -0.000001043 24 6 -0.000000131 -0.000001087 -0.000000403 25 6 -0.000000256 -0.000001608 -0.000000170 26 6 -0.000000297 -0.000002074 -0.000000596 27 6 -0.000000412 -0.000002531 -0.000000306 28 6 -0.000000343 -0.000002775 0.000000189 29 6 -0.000000256 -0.000002267 0.000000700 30 6 -0.000000227 -0.000001792 0.000000373 31 6 -0.000000434 -0.000003278 0.000000494 32 1 0.000000332 0.000002857 -0.000000741 33 1 0.000000292 0.000001888 0.000000800 34 1 0.000000104 0.000001008 -0.000000589 35 1 0.000000284 0.000001115 0.000001076 36 1 0.000000067 0.000000031 0.000000449 37 1 -0.000000219 -0.000001040 -0.000001378 38 1 -0.000000355 -0.000001929 -0.000001063 39 1 -0.000000459 -0.000002887 -0.000000696 40 1 -0.000000217 -0.000002443 0.000001119 41 1 -0.000000108 -0.000001473 0.000000743 42 1 0.000000139 0.000000814 0.000000460 43 1 0.000000084 0.000000774 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000034 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 31 57 58 59 60 103 DE= 2.73D-12 DEPred=-3.87D-11 R=-7.06D-02 Trust test=-7.06D-02 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00012 0.00189 0.00262 0.00310 0.00783 Eigenvalues --- 0.01185 0.01414 0.01600 0.01655 0.01758 Eigenvalues --- 0.01801 0.01883 0.01927 0.02035 0.02079 Eigenvalues --- 0.02098 0.02143 0.02154 0.02172 0.02192 Eigenvalues --- 0.02206 0.02228 0.02234 0.02298 0.02303 Eigenvalues --- 0.02475 0.02542 0.02583 0.02628 0.02794 Eigenvalues --- 0.02973 0.03340 0.04347 0.05118 0.05721 Eigenvalues --- 0.05782 0.05951 0.06708 0.06760 0.07458 Eigenvalues --- 0.07743 0.08435 0.09153 0.10347 0.12346 Eigenvalues --- 0.13171 0.14159 0.15292 0.15905 0.15946 Eigenvalues --- 0.16003 0.16008 0.16027 0.16061 0.16210 Eigenvalues --- 0.16448 0.17029 0.18196 0.19570 0.20705 Eigenvalues --- 0.22014 0.22195 0.22851 0.22975 0.23885 Eigenvalues --- 0.24043 0.24056 0.24683 0.24823 0.25169 Eigenvalues --- 0.25520 0.26081 0.27732 0.28657 0.29204 Eigenvalues --- 0.29536 0.30149 0.30806 0.32271 0.32546 Eigenvalues --- 0.33162 0.34231 0.34357 0.34795 0.34999 Eigenvalues --- 0.35068 0.35289 0.35359 0.35370 0.35434 Eigenvalues --- 0.35484 0.35635 0.35679 0.35958 0.36005 Eigenvalues --- 0.36245 0.36500 0.38778 0.39962 0.42179 Eigenvalues --- 0.42513 0.43956 0.45627 0.45885 0.46440 Eigenvalues --- 0.46993 0.47364 0.48145 0.49404 0.50161 Eigenvalues --- 0.50990 0.51876 0.52575 0.52868 0.53646 Eigenvalues --- 0.55043 0.56252 0.56744 0.58953 0.61509 Eigenvalues --- 0.64548 0.66906 1.29731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.31819464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45241 0.54759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 -0.00000 0.00000 0.00000 2.74943 R13 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0.00000 0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.960150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645071 5.301662 7.296104 2 9 0 -1.111903 7.922412 3.842287 3 9 0 3.888847 9.620143 3.882915 4 8 0 3.114658 5.624688 4.903600 5 1 0 3.256963 5.387651 3.965555 6 7 0 5.257071 7.456343 0.950456 7 7 0 4.349990 6.052608 2.458233 8 7 0 4.951468 7.088109 3.082328 9 7 0 2.053991 7.542743 8.479279 10 7 0 -0.390164 9.412776 15.447101 11 6 0 4.556508 6.319391 1.181205 12 6 0 5.483791 7.914213 2.169980 13 6 0 4.939317 7.173510 4.534702 14 6 0 3.539405 6.927136 5.063155 15 6 0 2.419411 8.005663 4.927127 16 6 0 1.063408 7.509849 4.594748 17 6 0 0.117147 8.360907 4.154705 18 6 0 0.345935 9.792204 4.256740 19 6 0 1.633650 10.180320 4.202818 20 6 0 2.659068 9.344714 4.365068 21 6 0 3.074995 7.578024 6.296456 22 6 0 2.295464 6.918107 7.364539 23 6 0 1.007589 5.523169 8.871706 24 6 0 1.323182 6.765218 9.351000 25 6 0 0.953165 7.318331 10.667597 26 6 0 0.298654 6.535028 11.627810 27 6 0 -0.050085 7.068835 12.858020 28 6 0 0.258122 8.404350 13.144499 29 6 0 0.915116 9.196519 12.196835 30 6 0 1.258180 8.651997 10.968353 31 6 0 -0.101008 8.962895 14.419957 32 1 0 4.188757 5.671941 0.398436 33 1 0 6.011334 8.818190 2.437794 34 1 0 0.834128 6.459048 4.721707 35 1 0 -0.485258 10.428274 4.555974 36 1 0 3.702290 8.371907 6.689598 37 1 0 0.442917 4.734795 9.347386 38 1 0 0.061682 5.497269 11.420426 39 1 0 -0.556099 6.459198 13.597948 40 1 0 1.151564 10.229636 12.425544 41 1 0 1.766484 9.256068 10.226446 42 1 0 5.325781 8.148522 4.820427 43 1 0 5.584414 6.391637 4.944436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137907 0.000000 3 F 5.944212 5.281234 0.000000 4 O 2.826324 4.926433 4.195811 0.000000 5 H 3.701101 5.052445 4.280198 0.977940 0.000000 6 N 7.612913 7.010259 3.892734 4.855126 4.167822 7 N 5.593344 5.936669 3.869067 2.772901 1.977092 8 N 5.646199 6.167500 2.860297 2.971953 2.557927 9 N 2.567015 5.627498 5.367388 4.193976 5.144441 10 N 9.353191 11.722363 12.332207 11.738773 12.701538 11 C 6.848666 6.463893 4.317403 4.051884 3.210850 12 C 6.916527 6.804400 2.896237 4.281051 3.816592 13 C 4.688413 6.136575 2.741227 2.421635 2.518638 14 C 3.349138 4.910780 2.960973 1.379217 1.911679 15 C 3.677401 3.695130 2.419951 2.480517 2.912062 16 C 3.537194 2.338458 3.597659 2.803007 3.116295 17 C 4.643481 1.341807 3.985632 4.127083 4.328335 18 C 5.575881 2.406904 3.566732 5.045042 5.287624 19 C 5.776664 3.572981 2.345644 4.841309 5.065681 20 C 5.095628 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865353 3.264627 2.399405 3.203740 22 C 1.743728 5.002503 4.686317 2.898315 3.849658 23 C 1.714051 5.961852 7.069291 4.493986 5.398923 24 C 2.543267 6.133079 6.680807 4.928444 5.885594 25 C 3.989067 7.156415 7.742640 6.384680 7.345228 26 C 4.700820 8.032988 9.076939 7.346673 8.293264 27 C 6.077118 9.118086 10.128024 8.681817 9.635293 28 C 6.764172 9.414902 10.021839 9.154165 10.116647 29 C 6.302374 8.690837 8.839899 8.413516 9.367268 30 C 4.985964 7.545225 7.619787 7.027969 7.980619 31 C 8.197725 10.676686 11.286282 10.585140 11.547851 32 H 7.361064 6.709823 5.274451 4.631676 3.697756 33 H 7.418450 7.315430 2.690066 4.966829 4.657168 34 H 2.936782 2.588793 4.475198 2.435172 2.754958 35 H 6.191022 2.679809 4.498764 6.012876 6.305608 36 H 3.745184 5.611210 3.077396 3.329011 4.065036 37 H 2.444232 6.548625 8.099475 5.260926 6.108124 38 H 4.422151 8.042812 9.405283 7.197633 8.111532 39 H 6.774827 9.880427 11.141408 9.474310 10.414924 40 H 7.130192 9.171635 8.991146 9.035427 9.972410 41 H 4.923309 7.128902 6.699057 6.583099 7.508991 42 H 5.270788 6.515493 2.260393 3.356444 3.554324 43 H 4.715592 6.956915 3.798029 2.586421 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614009 6.142406 0.000000 10 N 15.680293 14.229211 13.668383 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412799 12 C 1.322227 2.198675 1.340968 7.190882 14.595581 13 C 3.609402 2.432169 1.454933 4.901136 12.349013 14 C 4.488288 2.864867 2.437931 3.775623 11.377444 15 C 4.916094 3.692830 3.264430 3.600780 10.979231 16 C 5.556126 4.182089 4.193124 4.008980 11.113395 17 C 6.124073 5.111088 5.112794 4.808607 11.352620 18 C 6.364512 5.766426 5.468300 5.080096 11.220962 19 C 5.579165 5.240237 4.671743 5.041986 11.450714 20 C 4.687764 4.163315 3.463060 4.532102 11.494081 21 C 5.775464 4.322553 3.753903 2.410064 9.955297 22 C 7.085286 5.389063 5.041883 1.300433 8.874896 23 C 9.194643 7.251523 7.177751 2.308167 7.766503 24 C 9.301735 7.561720 7.250170 1.377869 6.863495 25 C 10.628522 8.974081 8.577630 2.459860 5.388403 26 C 11.808498 10.036294 9.745760 3.742986 4.831447 27 C 13.042475 11.337942 10.980895 4.881095 3.508996 28 C 13.212982 11.682052 11.180665 5.072651 2.595992 29 C 12.180387 10.794578 10.188807 4.225191 3.509237 30 C 10.852602 9.420098 8.847345 2.838881 4.832701 31 C 14.574161 13.090607 12.553253 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564879 16.168570 33 H 2.153070 3.226287 2.128831 7.333954 14.511194 34 H 5.897403 4.201166 4.476133 4.096561 11.191848 35 H 7.403139 6.850299 6.548765 5.492394 10.938780 36 H 6.016091 4.868584 4.027528 2.570479 9.722419 37 H 10.054419 8.028840 8.069453 3.351677 7.732014 38 H 11.851174 9.950823 9.796155 4.099220 5.634666 39 H 13.955153 12.179009 11.887265 5.847000 3.488628 40 H 12.498960 11.270527 10.564287 4.858681 3.489124 41 H 10.073093 8.791006 8.116809 2.463886 5.650745 42 H 3.931985 3.305296 2.070163 4.945581 12.132459 43 H 4.146400 2.796417 2.086418 5.126797 12.455072 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630619 4.123184 2.682611 1.560804 0.000000 16 C 5.027048 5.057944 3.890938 2.586410 1.481571 17 C 5.719914 5.739298 4.980726 3.820056 2.454232 18 C 6.264844 5.854826 5.294713 4.365452 2.817881 19 C 5.707891 4.908284 4.480902 3.867207 2.423051 20 C 4.784332 3.852766 3.153163 2.665895 1.471870 21 C 5.472187 4.789899 2.596749 1.469817 1.577253 22 C 6.610930 6.175848 3.881130 2.616073 2.671913 23 C 8.507209 8.406344 6.082082 4.783960 4.869879 24 C 8.797653 8.378419 6.036544 4.829438 4.723460 25 C 10.196744 9.648375 7.315927 6.184775 5.964503 26 C 11.283057 10.873746 8.500330 7.331502 7.180497 27 C 12.574990 12.065349 9.704778 8.582799 8.359134 28 C 12.881909 12.165029 9.877103 8.846304 8.506193 29 C 11.953314 11.093013 8.887916 7.932615 7.518624 30 C 10.588120 9.788334 7.558344 6.561288 6.185678 31 C 14.280935 13.503765 11.239441 10.244348 9.868263 32 H 1.080351 3.137398 4.463938 4.874092 5.393133 33 H 3.152702 1.080370 2.872493 4.071737 4.445097 34 H 5.139141 5.499835 4.171092 2.766626 2.224262 35 H 7.327441 6.902392 6.326132 5.358461 3.800513 36 H 5.940110 4.879568 2.758618 2.181562 2.210479 37 H 9.280037 9.329216 7.023309 5.722694 5.843269 38 H 11.212537 10.991435 8.603157 7.386066 7.349412 39 H 13.428842 13.007528 10.623195 9.478122 9.296685 40 H 12.382198 11.371279 9.271050 8.415050 7.923368 41 H 9.910837 8.973606 6.841043 5.935213 5.483850 42 H 4.145050 2.665471 1.087033 2.177576 2.911834 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063349 3.637684 2.650368 22 C 3.088666 4.138813 4.660420 4.590916 3.875236 23 C 4.716183 5.576356 6.321421 6.624163 6.135257 24 C 4.821191 5.567964 6.005759 6.185717 5.770434 25 C 6.076868 6.648582 6.898396 7.102634 6.836534 26 C 7.141365 7.695069 8.058791 8.378597 8.137157 27 C 8.349612 8.800290 9.030813 9.350338 9.200509 28 C 8.634052 8.991004 8.995894 9.219534 9.150259 29 C 7.788362 8.124707 7.982727 8.086314 8.024956 30 C 6.478061 6.914658 6.868626 6.946166 6.785700 31 C 10.000096 10.285201 10.206786 10.434610 10.433820 32 H 5.545697 6.157768 6.828643 6.428637 5.618129 33 H 5.553933 6.156162 6.029429 4.912720 3.902473 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381913 3.705901 2.727289 37 H 5.538366 6.341825 7.176453 7.585392 7.140460 38 H 7.186363 7.809878 8.357372 8.746195 8.445551 39 H 9.207838 9.656324 9.958954 10.339740 10.193604 40 H 8.290138 8.542186 8.220082 8.236994 8.247844 41 H 5.937981 6.355129 6.159772 6.095571 5.929614 42 H 4.315860 5.255298 5.274306 4.259280 2.957969 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539841 1.475220 0.000000 26 C 6.100758 4.723292 3.020357 2.507292 1.401413 27 C 7.285569 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207654 4.267521 2.792412 29 C 6.488380 5.517936 4.955657 3.765172 2.422314 30 C 5.126486 4.131563 3.774690 2.485959 1.400768 31 C 8.831541 7.726782 6.621464 5.705473 4.230375 32 H 6.297639 7.325577 9.051976 9.463360 10.891984 33 H 5.004935 6.456843 8.791465 8.601504 9.775700 34 H 2.958619 3.054636 4.257752 4.665112 6.008839 35 H 4.881455 5.285993 6.701805 6.299262 7.006621 36 H 1.085500 2.132660 4.487573 3.914673 4.948958 37 H 4.931527 3.482881 1.080120 2.213029 2.945840 38 H 6.297989 4.843427 2.718710 2.735252 2.162814 39 H 8.230941 6.870036 5.065435 4.654236 3.406310 40 H 6.949558 6.155364 5.899265 4.635134 3.406676 41 H 4.469100 3.733148 4.042991 2.677173 2.147307 42 H 2.751394 4.143579 6.477046 6.201646 7.348359 43 H 3.087500 4.117191 6.093029 6.141292 7.420363 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915396 13.234815 13.615362 12.741335 11.366273 33 H 11.059111 12.181221 12.161589 11.016055 9.766808 34 H 6.927249 8.206903 8.663683 7.961021 6.633961 35 H 8.110656 8.966558 8.855034 7.865178 6.878469 36 H 6.272543 7.336739 7.316358 6.227197 4.935572 37 H 2.908949 4.244448 5.283734 5.315009 4.317020 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614861 9.729777 9.748681 8.658156 7.388901 43 H 8.522165 9.738120 9.983057 9.070116 7.753264 31 32 33 34 35 31 C 0.000000 32 H 15.027825 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059810 5.528449 6.130683 0.000000 35 H 9.979636 7.858387 7.020311 4.186048 0.000000 36 H 8.635554 6.863322 4.858878 3.969632 5.129966 37 H 6.625984 9.746449 9.768513 4.952070 7.498989 38 H 4.586307 11.770622 11.274509 6.811353 8.469631 39 H 2.674192 14.048507 13.162258 8.984452 9.875012 40 H 2.674183 13.215463 11.196638 8.582961 8.040446 41 H 4.599892 10.737931 8.881080 6.244579 6.212782 42 H 11.057315 5.194254 2.568147 4.799897 6.247829 43 H 11.345522 4.809568 3.514780 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.625579 2.241473 0.000000 39 H 8.337723 4.694558 2.459382 0.000000 40 H 6.546635 6.338022 4.959174 4.301959 0.000000 41 H 4.127757 4.792337 4.296570 4.958215 2.482336 42 H 2.485845 7.482596 8.848721 10.700243 8.921487 43 H 3.241828 6.968937 8.557973 10.611019 9.505123 41 42 43 41 H 0.000000 42 H 6.566604 0.000000 43 H 7.119072 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277561 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3775106344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000031 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3257 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2347 42. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000073 -0.000000100 -0.000001063 2 9 0.000000157 0.000001477 -0.000000067 3 9 0.000000085 0.000001269 0.000001084 4 8 0.000000049 0.000000884 -0.000000840 5 1 0.000000106 0.000001282 -0.000000881 6 7 0.000000375 0.000002581 0.000000183 7 7 0.000000186 0.000001893 -0.000000528 8 7 0.000000236 0.000001678 -0.000000127 9 7 -0.000000084 -0.000000701 -0.000000074 10 7 -0.000000500 -0.000003676 0.000000748 11 6 0.000000301 0.000002475 -0.000000413 12 6 0.000000319 0.000001967 0.000000324 13 6 0.000000124 0.000000965 0.000000003 14 6 0.000000083 0.000000698 -0.000000227 15 6 0.000000161 0.000001090 0.000000148 16 6 0.000000212 0.000001072 -0.000000052 17 6 0.000000159 0.000001161 0.000000248 18 6 0.000000204 0.000001263 0.000000837 19 6 0.000000569 0.000001156 0.000001142 20 6 0.000000156 0.000001110 0.000000728 21 6 -0.000000016 0.000000244 0.000000054 22 6 -0.000000014 -0.000000247 -0.000000333 23 6 -0.000000187 -0.000000793 -0.000001000 24 6 -0.000000212 -0.000001124 -0.000000336 25 6 -0.000000216 -0.000001611 -0.000000227 26 6 -0.000000291 -0.000002059 -0.000000524 27 6 -0.000000297 -0.000002355 -0.000000245 28 6 -0.000000394 -0.000002670 0.000000380 29 6 -0.000000416 -0.000002414 0.000000784 30 6 -0.000000272 -0.000001722 0.000000445 31 6 -0.000000280 -0.000003468 0.000000039 32 1 0.000000320 0.000002843 -0.000000733 33 1 0.000000304 0.000001845 0.000000781 34 1 0.000000087 0.000001017 -0.000000591 35 1 0.000000172 0.000001186 0.000001126 36 1 0.000000037 0.000000034 0.000000447 37 1 -0.000000244 -0.000001038 -0.000001366 38 1 -0.000000300 -0.000001991 -0.000001057 39 1 -0.000000384 -0.000002912 -0.000000701 40 1 -0.000000285 -0.000002441 0.000001064 41 1 -0.000000177 -0.000001454 0.000000699 42 1 0.000000147 0.000000825 0.000000444 43 1 0.000000091 0.000000762 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000075 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 31 57 58 59 60 104 DE= -5.09D-11 DEPred=-1.96D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00024 0.00172 0.00260 0.00357 0.00741 Eigenvalues --- 0.00981 0.01400 0.01601 0.01655 0.01753 Eigenvalues --- 0.01818 0.01839 0.01905 0.02037 0.02077 Eigenvalues --- 0.02098 0.02131 0.02151 0.02172 0.02191 Eigenvalues --- 0.02205 0.02209 0.02232 0.02294 0.02302 Eigenvalues --- 0.02452 0.02539 0.02567 0.02613 0.02716 Eigenvalues --- 0.03008 0.03213 0.04218 0.05156 0.05621 Eigenvalues --- 0.05772 0.05845 0.06665 0.06740 0.07448 Eigenvalues --- 0.07723 0.08526 0.08991 0.09946 0.12160 Eigenvalues --- 0.12719 0.13988 0.15261 0.15891 0.15935 Eigenvalues --- 0.16002 0.16009 0.16031 0.16074 0.16207 Eigenvalues --- 0.16399 0.17014 0.18157 0.19470 0.20663 Eigenvalues --- 0.21982 0.22181 0.22672 0.23092 0.23598 Eigenvalues --- 0.23944 0.24054 0.24610 0.24800 0.25178 Eigenvalues --- 0.25382 0.26115 0.27556 0.27832 0.29203 Eigenvalues --- 0.29414 0.29909 0.30790 0.32188 0.32607 Eigenvalues --- 0.32995 0.33963 0.34291 0.34827 0.35001 Eigenvalues --- 0.35042 0.35277 0.35362 0.35376 0.35432 Eigenvalues --- 0.35491 0.35632 0.35678 0.35951 0.36008 Eigenvalues --- 0.36040 0.36558 0.38642 0.39884 0.42187 Eigenvalues --- 0.42516 0.43835 0.45558 0.45832 0.46443 Eigenvalues --- 0.47003 0.47369 0.47913 0.49054 0.49824 Eigenvalues --- 0.50393 0.51966 0.52378 0.52781 0.53493 Eigenvalues --- 0.55066 0.55564 0.56699 0.58946 0.60331 Eigenvalues --- 0.64590 0.66894 1.29802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.26443771D-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: 0.28092 0.71908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 -0.00000 0.00000 0.00000 2.74943 R13 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0.00000 0.00000 -0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 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 0.000020 0.000004 NO Predicted change in Energy=-3.808747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645063 5.301663 7.296102 2 9 0 -1.111899 7.922430 3.842284 3 9 0 3.888858 9.620140 3.882921 4 8 0 3.114650 5.624687 4.903598 5 1 0 3.256954 5.387651 3.965552 6 7 0 5.257072 7.456340 0.950457 7 7 0 4.349983 6.052607 2.458232 8 7 0 4.951467 7.088103 3.082328 9 7 0 2.053990 7.542742 8.479279 10 7 0 -0.390168 9.412774 15.447100 11 6 0 4.556502 6.319392 1.181204 12 6 0 5.483796 7.914206 2.169982 13 6 0 4.939316 7.173501 4.534702 14 6 0 3.539403 6.927133 5.063155 15 6 0 2.419414 8.005665 4.927128 16 6 0 1.063409 7.509858 4.594748 17 6 0 0.117152 8.360920 4.154704 18 6 0 0.345946 9.792216 4.256739 19 6 0 1.633664 10.180326 4.202819 20 6 0 2.659078 9.344715 4.365070 21 6 0 3.074995 7.578021 6.296457 22 6 0 2.295461 6.918106 7.364538 23 6 0 1.007583 5.523170 8.871705 24 6 0 1.323180 6.765218 9.350999 25 6 0 0.953164 7.318331 10.667597 26 6 0 0.298686 6.535016 11.627824 27 6 0 -0.050055 7.068823 12.858033 28 6 0 0.258119 8.404348 13.144498 29 6 0 0.915082 9.196528 12.196822 30 6 0 1.258148 8.652006 10.968340 31 6 0 -0.101012 8.962893 14.419956 32 1 0 4.188747 5.671946 0.398433 33 1 0 6.011344 8.818179 2.437798 34 1 0 0.834124 6.459057 4.721707 35 1 0 -0.485244 10.428289 4.555972 36 1 0 3.702294 8.371901 6.689600 37 1 0 0.442906 4.734799 9.347383 38 1 0 0.061742 5.497249 11.420450 39 1 0 -0.556043 6.459178 13.597971 40 1 0 1.151506 10.229653 12.425521 41 1 0 1.766428 9.256086 10.226423 42 1 0 5.325785 8.148511 4.820430 43 1 0 5.584409 6.391624 4.944436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137910 0.000000 3 F 5.944212 5.281235 0.000000 4 O 2.826324 4.926432 4.195810 0.000000 5 H 3.701101 5.052443 4.280198 0.977940 0.000000 6 N 7.612913 7.010257 3.892734 4.855126 4.167822 7 N 5.593344 5.936665 3.869065 2.772900 1.977092 8 N 5.646198 6.167499 2.860296 2.971953 2.557927 9 N 2.567015 5.627499 5.367386 4.193976 5.144441 10 N 9.353190 11.722362 12.332206 11.738773 12.701538 11 C 6.848666 6.463888 4.317402 4.051884 3.210850 12 C 6.916527 6.804400 2.896238 4.281051 3.816592 13 C 4.688412 6.136575 2.741226 2.421635 2.518638 14 C 3.349138 4.910779 2.960972 1.379217 1.911678 15 C 3.677402 3.695130 2.419951 2.480517 2.912062 16 C 3.537196 2.338458 3.597659 2.803007 3.116294 17 C 4.643484 1.341807 3.985633 4.127082 4.328333 18 C 5.575885 2.406904 3.566732 5.045042 5.287622 19 C 5.776667 3.572982 2.345644 4.841308 5.065679 20 C 5.095629 4.064046 1.349328 3.786313 4.021869 21 C 2.868065 4.865354 3.264625 2.399405 3.203740 22 C 1.743728 5.002504 4.686316 2.898316 3.849658 23 C 1.714051 5.961855 7.069291 4.493986 5.398923 24 C 2.543267 6.133082 6.680806 4.928444 5.885594 25 C 3.989067 7.156418 7.742639 6.384680 7.345228 26 C 4.700820 8.033013 9.076941 7.346671 8.293263 27 C 6.077117 9.118107 10.128025 8.681816 9.635293 28 C 6.764171 9.414902 10.021838 9.154165 10.116646 29 C 6.302373 8.690816 8.839896 8.413518 9.367269 30 C 4.985964 7.545202 7.619783 7.027971 7.980620 31 C 8.197724 10.676685 11.286282 10.585140 11.547851 32 H 7.361064 6.709817 5.274449 4.631676 3.697756 33 H 7.418450 7.315432 2.690068 4.966829 4.657168 34 H 2.936783 2.588793 4.475199 2.435172 2.754957 35 H 6.191026 2.679809 4.498764 6.012876 6.305607 36 H 3.745184 5.611211 3.077394 3.329011 4.065035 37 H 2.444233 6.548627 8.099475 5.260927 6.108125 38 H 4.422150 8.042857 9.405286 7.197629 8.111529 39 H 6.774826 9.880461 11.141411 9.474307 10.414923 40 H 7.130191 9.171600 8.991142 9.035430 9.972411 41 H 4.923309 7.128860 6.699050 6.583102 7.508993 42 H 5.270788 6.515494 2.260392 3.356444 3.554324 43 H 4.715591 6.956914 3.798029 2.586420 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142406 0.000000 10 N 15.680293 14.229211 13.668384 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412798 12 C 1.322227 2.198675 1.340968 7.190882 14.595582 13 C 3.609402 2.432170 1.454933 4.901136 12.349015 14 C 4.488288 2.864867 2.437931 3.775623 11.377445 15 C 4.916093 3.692828 3.264429 3.600779 10.979231 16 C 5.556126 4.182087 4.193123 4.008979 11.113393 17 C 6.124071 5.111084 5.112793 4.808608 11.352619 18 C 6.364509 5.766421 5.468298 5.080098 11.220963 19 C 5.579162 5.240233 4.671741 5.041988 11.450715 20 C 4.687763 4.163312 3.463059 4.532103 11.494081 21 C 5.775463 4.322552 3.753903 2.410064 9.955297 22 C 7.085286 5.389062 5.041883 1.300433 8.874896 23 C 9.194643 7.251522 7.177751 2.308167 7.766501 24 C 9.301735 7.561719 7.250170 1.377869 6.863494 25 C 10.628522 8.974080 8.577629 2.459860 5.388403 26 C 11.808496 10.036291 9.745756 3.742985 4.831447 27 C 13.042474 11.337940 10.980892 4.881095 3.508996 28 C 13.212982 11.682052 11.180665 5.072651 2.595991 29 C 12.180388 10.794579 10.188810 4.225192 3.509237 30 C 10.852603 9.420099 8.847349 2.838883 4.832701 31 C 14.574161 13.090606 12.553254 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564878 16.168569 33 H 2.153070 3.226287 2.128831 7.333954 14.511196 34 H 5.897404 4.201165 4.476134 4.096560 11.191845 35 H 7.403135 6.850294 6.548763 5.492398 10.938783 36 H 6.016091 4.868583 4.027528 2.570479 9.722421 37 H 10.054419 8.028840 8.069453 3.351677 7.732012 38 H 11.851171 9.950819 9.796147 4.099217 5.634667 39 H 13.955151 12.179006 11.887260 5.846998 3.488627 40 H 12.498961 11.270529 10.564293 4.858683 3.489124 41 H 10.073094 8.791009 8.116817 2.463890 5.650745 42 H 3.931985 3.305296 2.070163 4.945581 12.132460 43 H 4.146400 2.796418 2.086419 5.126797 12.455074 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630617 4.123185 2.682611 1.560804 0.000000 16 C 5.027046 5.057945 3.890938 2.586410 1.481570 17 C 5.719910 5.739298 4.980726 3.820056 2.454232 18 C 6.264839 5.854825 5.294712 4.365452 2.817881 19 C 5.707886 4.908283 4.480902 3.867207 2.423051 20 C 4.784329 3.852765 3.153162 2.665895 1.471870 21 C 5.472186 4.789899 2.596749 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671913 23 C 8.507209 8.406344 6.082081 4.783960 4.869880 24 C 8.797653 8.378419 6.036544 4.829438 4.723460 25 C 10.196743 9.648375 7.315926 6.184775 5.964503 26 C 11.283056 10.873743 8.500323 7.331499 7.180503 27 C 12.574989 12.065347 9.704773 8.582797 8.359139 28 C 12.881908 12.165029 9.877104 8.846304 8.506193 29 C 11.953313 11.093017 8.887923 7.932618 7.518618 30 C 10.588119 9.788338 7.558351 6.561290 6.185672 31 C 14.280935 13.503765 11.239443 10.244348 9.868263 32 H 1.080351 3.137398 4.463938 4.874092 5.393131 33 H 3.152702 1.080370 2.872493 4.071737 4.445098 34 H 5.139141 5.499837 4.171092 2.766626 2.224262 35 H 7.327435 6.902391 6.326133 5.358462 3.800513 36 H 5.940109 4.879567 2.758617 2.181562 2.210478 37 H 9.280037 9.329217 7.023309 5.722695 5.843270 38 H 11.212536 10.991429 8.603144 7.386061 7.349422 39 H 13.428841 13.007524 10.623186 9.478119 9.296692 40 H 12.382198 11.371285 9.271062 8.415054 7.923359 41 H 9.910837 8.973612 6.841058 5.935217 5.483837 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734819 4.063350 3.637685 2.650368 22 C 3.088666 4.138814 4.660422 4.590918 3.875236 23 C 4.716185 5.576359 6.321425 6.624166 6.135258 24 C 4.821192 5.567966 6.005763 6.185720 5.770435 25 C 6.076868 6.648585 6.898400 7.102637 6.836535 26 C 7.141377 7.695089 8.058813 8.378613 8.137164 27 C 8.349622 8.800307 9.030833 9.350352 9.200516 28 C 8.634051 8.991004 8.995896 9.219537 9.150259 29 C 7.788350 8.124690 7.982711 8.086304 8.024950 30 C 6.478048 6.914639 6.868608 6.946154 6.785693 31 C 10.000095 10.285201 10.206788 10.434612 10.433820 32 H 5.545693 6.157762 6.828636 6.428631 5.618125 33 H 5.553935 6.156163 6.029430 4.912721 3.902474 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381914 3.705902 2.727289 37 H 5.538367 6.341828 7.176456 7.585395 7.140461 38 H 7.186386 7.809914 8.357408 8.746220 8.445563 39 H 9.207854 9.656350 9.958983 10.339761 10.193615 40 H 8.290118 8.542158 8.220053 8.236974 8.247833 41 H 5.937955 6.355093 6.159735 6.095544 5.929598 42 H 4.315861 5.255299 5.274306 4.259281 2.957970 43 H 4.670350 5.864529 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539841 1.475220 0.000000 26 C 6.100756 4.723290 3.020358 2.507291 1.401413 27 C 7.285568 5.975169 4.404367 3.778522 2.422130 28 C 7.450724 6.306157 5.207653 4.267521 2.792412 29 C 6.488382 5.517937 4.955656 3.765172 2.422314 30 C 5.126488 4.131564 3.774689 2.485959 1.400768 31 C 8.831542 7.726782 6.621463 5.705473 4.230375 32 H 6.297638 7.325576 9.051976 9.463359 10.891983 33 H 5.004936 6.456843 8.791465 8.601505 9.775700 34 H 2.958618 3.054635 4.257752 4.665111 6.008838 35 H 4.881457 5.285996 6.701811 6.299267 7.006626 36 H 1.085500 2.132660 4.487573 3.914673 4.948958 37 H 4.931527 3.482882 1.080120 2.213029 2.945839 38 H 6.297985 4.843424 2.718711 2.735251 2.162813 39 H 8.230939 6.870035 5.065435 4.654235 3.406309 40 H 6.949561 6.155366 5.899263 4.635134 3.406675 41 H 4.469104 3.733151 4.042990 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201646 7.348359 43 H 3.087500 4.117191 6.093028 6.141291 7.420363 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915397 13.234815 13.615360 12.741332 11.366271 33 H 11.059108 12.181219 12.161590 11.016060 9.766813 34 H 6.927259 8.206911 8.663680 7.961009 6.633947 35 H 8.110684 8.966583 8.855038 7.865160 6.878449 36 H 6.272539 7.336736 7.316359 6.227203 4.935578 37 H 2.908950 4.244448 5.283732 5.315006 4.317017 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394468 3.874158 3.393466 2.147279 1.083375 42 H 8.614854 9.729771 9.748682 8.658164 7.388910 43 H 8.522154 9.738111 9.983058 9.070128 7.753276 31 32 33 34 35 31 C 0.000000 32 H 15.027823 0.000000 33 H 13.451912 4.168890 0.000000 34 H 10.059807 5.528448 6.130685 0.000000 35 H 9.979639 7.858379 7.020311 4.186048 0.000000 36 H 8.635555 6.863321 4.858878 3.969631 5.129968 37 H 6.625981 9.746449 9.768513 4.952070 7.498994 38 H 4.586307 11.770623 11.274501 6.811374 8.469676 39 H 2.674192 14.048508 13.162253 8.984466 9.875049 40 H 2.674183 13.215460 11.196646 8.582942 8.040411 41 H 4.599892 10.737927 8.881090 6.244555 6.212737 42 H 11.057316 5.194254 2.568147 4.799898 6.247830 43 H 11.345524 4.809568 3.514779 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.625571 2.241478 0.000000 39 H 8.337718 4.694559 2.459383 0.000000 40 H 6.546645 6.338018 4.959174 4.301959 0.000000 41 H 4.127769 4.792333 4.296570 4.958215 2.482336 42 H 2.485845 7.482596 8.848707 10.700233 8.921501 43 H 3.241829 6.968936 8.557951 10.611003 9.505143 41 42 43 41 H 0.000000 42 H 6.566621 0.000000 43 H 7.119095 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277562 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3775629980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000023 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 911 293. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1748 1292. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000101 -0.000000154 -0.000001058 2 9 0.000000214 0.000001473 -0.000000029 3 9 0.000000357 0.000001326 0.000000971 4 8 0.000000035 0.000000902 -0.000000764 5 1 0.000000121 0.000001253 -0.000000947 6 7 0.000000366 0.000002559 0.000000108 7 7 0.000000211 0.000001902 -0.000000540 8 7 0.000000204 0.000001581 -0.000000078 9 7 -0.000000063 -0.000000693 -0.000000059 10 7 -0.000000456 -0.000003719 0.000000651 11 6 0.000000328 0.000002501 -0.000000366 12 6 0.000000288 0.000002025 0.000000320 13 6 0.000000120 0.000000953 -0.000000029 14 6 0.000000086 0.000000722 -0.000000178 15 6 0.000000144 0.000000832 0.000000234 16 6 0.000000100 0.000001068 -0.000000135 17 6 0.000000245 0.000001387 0.000000192 18 6 0.000000200 0.000001168 0.000000893 19 6 0.000000107 0.000001346 0.000001114 20 6 0.000000175 0.000001034 0.000000866 21 6 0.000000035 0.000000230 -0.000000002 22 6 -0.000000049 -0.000000204 -0.000000239 23 6 -0.000000168 -0.000000871 -0.000001011 24 6 -0.000000177 -0.000001058 -0.000000462 25 6 -0.000000240 -0.000001643 -0.000000175 26 6 -0.000000365 -0.000002049 -0.000000538 27 6 -0.000000374 -0.000002582 -0.000000386 28 6 -0.000000350 -0.000002702 0.000000262 29 6 -0.000000262 -0.000002342 0.000000655 30 6 -0.000000185 -0.000001712 0.000000430 31 6 -0.000000418 -0.000003283 0.000000466 32 1 0.000000334 0.000002836 -0.000000725 33 1 0.000000320 0.000001874 0.000000776 34 1 0.000000104 0.000001027 -0.000000585 35 1 0.000000279 0.000001107 0.000001096 36 1 0.000000029 0.000000053 0.000000444 37 1 -0.000000232 -0.000001011 -0.000001369 38 1 -0.000000354 -0.000001945 -0.000001076 39 1 -0.000000457 -0.000002888 -0.000000683 40 1 -0.000000232 -0.000002427 0.000001118 41 1 -0.000000140 -0.000001487 0.000000727 42 1 0.000000150 0.000000835 0.000000441 43 1 0.000000073 0.000000774 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001088 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 0.000000027 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 31 57 58 59 60 105 DE= 4.37D-11 DEPred=-3.81D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00013 0.00175 0.00266 0.00317 0.00717 Eigenvalues --- 0.01153 0.01408 0.01582 0.01642 0.01755 Eigenvalues --- 0.01794 0.01881 0.01925 0.02021 0.02074 Eigenvalues --- 0.02098 0.02132 0.02153 0.02172 0.02190 Eigenvalues --- 0.02205 0.02210 0.02232 0.02295 0.02302 Eigenvalues --- 0.02468 0.02543 0.02570 0.02624 0.02765 Eigenvalues --- 0.02979 0.03290 0.04330 0.05121 0.05710 Eigenvalues --- 0.05754 0.05961 0.06686 0.06732 0.07449 Eigenvalues --- 0.07735 0.08353 0.09157 0.10365 0.12358 Eigenvalues --- 0.13158 0.14227 0.15284 0.15829 0.15936 Eigenvalues --- 0.16000 0.16005 0.16028 0.16048 0.16213 Eigenvalues --- 0.16452 0.17030 0.18191 0.19526 0.20661 Eigenvalues --- 0.21997 0.22115 0.22825 0.22945 0.23858 Eigenvalues --- 0.24038 0.24052 0.24692 0.24804 0.25166 Eigenvalues --- 0.25589 0.26056 0.27741 0.28699 0.29324 Eigenvalues --- 0.29574 0.30224 0.30837 0.32283 0.32568 Eigenvalues --- 0.33097 0.34111 0.34355 0.34805 0.35000 Eigenvalues --- 0.35089 0.35283 0.35343 0.35366 0.35433 Eigenvalues --- 0.35483 0.35634 0.35679 0.35961 0.36015 Eigenvalues --- 0.36258 0.36540 0.38784 0.39982 0.42186 Eigenvalues --- 0.42513 0.43755 0.45736 0.46026 0.46443 Eigenvalues --- 0.47182 0.47353 0.48142 0.49432 0.50038 Eigenvalues --- 0.50907 0.51898 0.52554 0.52883 0.53609 Eigenvalues --- 0.55075 0.56275 0.56707 0.58973 0.61635 Eigenvalues --- 0.64486 0.66692 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.41484853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75375 0.24625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 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D108 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 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=-2.770340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645071 5.301661 7.296104 2 9 0 -1.111900 7.922428 3.842291 3 9 0 3.888857 9.620140 3.882921 4 8 0 3.114652 5.624686 4.903598 5 1 0 3.256955 5.387650 3.965552 6 7 0 5.257068 7.456342 0.950455 7 7 0 4.349981 6.052608 2.458230 8 7 0 4.951466 7.088104 3.082326 9 7 0 2.053993 7.542741 8.479280 10 7 0 -0.390177 9.412778 15.447095 11 6 0 4.556499 6.319393 1.181202 12 6 0 5.483793 7.914207 2.169979 13 6 0 4.939317 7.173502 4.534700 14 6 0 3.539404 6.927133 5.063154 15 6 0 2.419415 8.005665 4.927129 16 6 0 1.063410 7.509856 4.594751 17 6 0 0.117152 8.360919 4.154709 18 6 0 0.345945 9.792214 4.256745 19 6 0 1.633663 10.180326 4.202823 20 6 0 2.659077 9.344715 4.365072 21 6 0 3.074998 7.578020 6.296457 22 6 0 2.295466 6.918105 7.364539 23 6 0 1.007590 5.523168 8.871707 24 6 0 1.323183 6.765217 9.351000 25 6 0 0.953166 7.318330 10.667597 26 6 0 0.298680 6.535019 11.627821 27 6 0 -0.050063 7.068826 12.858028 28 6 0 0.258116 8.404350 13.144496 29 6 0 0.915086 9.196527 12.196823 30 6 0 1.258154 8.652004 10.968342 31 6 0 -0.101018 8.962896 14.419952 32 1 0 4.188743 5.671947 0.398432 33 1 0 6.011341 8.818180 2.437795 34 1 0 0.834125 6.459056 4.721709 35 1 0 -0.485245 10.428287 4.555980 36 1 0 3.702296 8.371901 6.689600 37 1 0 0.442914 4.734796 9.347386 38 1 0 0.061731 5.497252 11.420445 39 1 0 -0.556057 6.459183 13.597964 40 1 0 1.151514 10.229651 12.425523 41 1 0 1.766440 9.256082 10.226428 42 1 0 5.325785 8.148511 4.820427 43 1 0 5.584411 6.391625 4.944432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137911 0.000000 3 F 5.944212 5.281235 0.000000 4 O 2.826323 4.926432 4.195811 0.000000 5 H 3.701100 5.052443 4.280199 0.977940 0.000000 6 N 7.612913 7.010257 3.892735 4.855126 4.167823 7 N 5.593343 5.936665 3.869066 2.772900 1.977092 8 N 5.646198 6.167499 2.860297 2.971953 2.557928 9 N 2.567015 5.627496 5.367385 4.193976 5.144441 10 N 9.353190 11.722351 12.332203 11.738773 12.701537 11 C 6.848665 6.463889 4.317403 4.051884 3.210851 12 C 6.916527 6.804400 2.896239 4.281052 3.816592 13 C 4.688411 6.136575 2.741227 2.421635 2.518638 14 C 3.349138 4.910779 2.960973 1.379217 1.911679 15 C 3.677402 3.695130 2.419951 2.480517 2.912062 16 C 3.537197 2.338458 3.597659 2.803007 3.116294 17 C 4.643485 1.341807 3.985632 4.127083 4.328333 18 C 5.575886 2.406904 3.566732 5.045042 5.287623 19 C 5.776668 3.572982 2.345644 4.841309 5.065680 20 C 5.095630 4.064045 1.349329 3.786314 4.021869 21 C 2.868065 4.865353 3.264625 2.399405 3.203740 22 C 1.743728 5.002503 4.686316 2.898315 3.849658 23 C 1.714051 5.961855 7.069290 4.493986 5.398923 24 C 2.543267 6.133078 6.680805 4.928444 5.885594 25 C 3.989067 7.156412 7.742637 6.384680 7.345228 26 C 4.700820 8.033002 9.076939 7.346671 8.293263 27 C 6.077117 9.118095 10.128023 8.681816 9.635292 28 C 6.764171 9.414893 10.021836 9.154165 10.116646 29 C 6.302373 8.690812 8.839894 8.413517 9.367268 30 C 4.985964 7.545200 7.619782 7.027970 7.980619 31 C 8.197724 10.676675 11.286279 10.585140 11.547851 32 H 7.361064 6.709817 5.274450 4.631676 3.697756 33 H 7.418450 7.315432 2.690069 4.966829 4.657169 34 H 2.936785 2.588793 4.475199 2.435172 2.754957 35 H 6.191027 2.679809 4.498764 6.012876 6.305607 36 H 3.745183 5.611210 3.077394 3.329011 4.065036 37 H 2.444233 6.548627 8.099474 5.260926 6.108124 38 H 4.422150 8.042843 9.405284 7.197630 8.111529 39 H 6.774826 9.880446 11.141408 9.474308 10.414923 40 H 7.130192 9.171598 8.991140 9.035429 9.972411 41 H 4.923309 7.128862 6.699050 6.583102 7.508992 42 H 5.270787 6.515493 2.260392 3.356444 3.554325 43 H 4.715589 6.956914 3.798029 2.586420 2.717209 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142406 0.000000 10 N 15.680293 14.229211 13.668385 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412797 12 C 1.322227 2.198675 1.340968 7.190882 14.595583 13 C 3.609402 2.432169 1.454933 4.901137 12.349017 14 C 4.488288 2.864866 2.437931 3.775623 11.377445 15 C 4.916093 3.692828 3.264429 3.600778 10.979228 16 C 5.556125 4.182086 4.193123 4.008978 11.113388 17 C 6.124071 5.111084 5.112793 4.808605 11.352611 18 C 6.364510 5.766421 5.468299 5.080094 11.220953 19 C 5.579163 5.240234 4.671742 5.041985 11.450707 20 C 4.687763 4.163313 3.463059 4.532101 11.494077 21 C 5.775463 4.322551 3.753903 2.410064 9.955297 22 C 7.085285 5.389062 5.041883 1.300433 8.874896 23 C 9.194643 7.251522 7.177751 2.308167 7.766502 24 C 9.301735 7.561719 7.250170 1.377869 6.863494 25 C 10.628522 8.974080 8.577630 2.459860 5.388402 26 C 11.808497 10.036292 9.745758 3.742985 4.831447 27 C 13.042474 11.337940 10.980893 4.881095 3.508996 28 C 13.212982 11.682052 11.180666 5.072651 2.595991 29 C 12.180388 10.794579 10.188811 4.225192 3.509237 30 C 10.852603 9.420099 8.847349 2.838883 4.832701 31 C 14.574161 13.090606 12.553255 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564878 16.168568 33 H 2.153070 3.226287 2.128831 7.333954 14.511198 34 H 5.897403 4.201164 4.476133 4.096559 11.191841 35 H 7.403137 6.850294 6.548763 5.492393 10.938770 36 H 6.016091 4.868583 4.027528 2.570479 9.722422 37 H 10.054419 8.028840 8.069453 3.351677 7.732012 38 H 11.851171 9.950820 9.796149 4.099218 5.634666 39 H 13.955152 12.179006 11.887262 5.846999 3.488627 40 H 12.498961 11.270529 10.564293 4.858682 3.489124 41 H 10.073094 8.791008 8.116816 2.463889 5.650745 42 H 3.931985 3.305296 2.070163 4.945582 12.132463 43 H 4.146400 2.796418 2.086419 5.126799 12.455079 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630617 4.123185 2.682611 1.560804 0.000000 16 C 5.027045 5.057944 3.890938 2.586410 1.481570 17 C 5.719910 5.739298 4.980726 3.820056 2.454232 18 C 6.264839 5.854825 5.294712 4.365452 2.817881 19 C 5.707887 4.908284 4.480903 3.867207 2.423052 20 C 4.784330 3.852766 3.153163 2.665895 1.471870 21 C 5.472186 4.789899 2.596749 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671913 23 C 8.507208 8.406344 6.082081 4.783960 4.869880 24 C 8.797652 8.378419 6.036544 4.829438 4.723459 25 C 10.196743 9.648376 7.315928 6.184775 5.964502 26 C 11.283056 10.873745 8.500325 7.331500 7.180500 27 C 12.574988 12.065348 9.704775 8.582798 8.359136 28 C 12.881908 12.165030 9.877106 8.846305 8.506191 29 C 11.953313 11.093017 8.887924 7.932618 7.518617 30 C 10.588119 9.788338 7.558352 6.561290 6.185672 31 C 14.280934 13.503766 11.239445 10.244348 9.868260 32 H 1.080351 3.137398 4.463938 4.874092 5.393131 33 H 3.152702 1.080370 2.872493 4.071737 4.445099 34 H 5.139140 5.499836 4.171092 2.766626 2.224262 35 H 7.327436 6.902392 6.326133 5.358461 3.800513 36 H 5.940109 4.879568 2.758618 2.181562 2.210478 37 H 9.280037 9.329216 7.023309 5.722694 5.843270 38 H 11.212536 10.991431 8.603147 7.386062 7.349419 39 H 13.428840 13.007526 10.623189 9.478120 9.296689 40 H 12.382197 11.371284 9.271062 8.415054 7.923358 41 H 9.910836 8.973611 6.841056 5.935217 5.483838 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734819 4.063350 3.637684 2.650367 22 C 3.088666 4.138813 4.660421 4.590917 3.875236 23 C 4.716185 5.576359 6.321424 6.624165 6.135257 24 C 4.821191 5.567964 6.005759 6.185717 5.770433 25 C 6.076866 6.648580 6.898394 7.102633 6.836533 26 C 7.141372 7.695080 8.058803 8.378606 8.137160 27 C 8.349616 8.800297 9.030822 9.350345 9.200512 28 C 8.634047 8.990997 8.995888 9.219530 9.150256 29 C 7.788348 8.124687 7.982707 8.086300 8.024948 30 C 6.478047 6.914638 6.868606 6.946152 6.785691 31 C 10.000090 10.285193 10.206779 10.434605 10.433816 32 H 5.545693 6.157763 6.828637 6.428632 5.618126 33 H 5.553935 6.156164 6.029431 4.912722 3.902475 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381913 3.705901 2.727288 37 H 5.538368 6.341828 7.176455 7.585394 7.140461 38 H 7.186379 7.809903 8.357397 8.746212 8.445559 39 H 9.207847 9.656339 9.958970 10.339751 10.193610 40 H 8.290118 8.542157 8.220051 8.236971 8.247832 41 H 5.937957 6.355095 6.159736 6.095545 5.929599 42 H 4.315861 5.255298 5.274306 4.259281 2.957970 43 H 4.670350 5.864529 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100757 4.723291 3.020357 2.507291 1.401413 27 C 7.285568 5.975169 4.404367 3.778522 2.422130 28 C 7.450724 6.306157 5.207653 4.267521 2.792412 29 C 6.488382 5.517937 4.955656 3.765172 2.422314 30 C 5.126488 4.131564 3.774689 2.485959 1.400768 31 C 8.831542 7.726782 6.621463 5.705473 4.230375 32 H 6.297638 7.325576 9.051975 9.463358 10.891983 33 H 5.004936 6.456844 8.791465 8.601505 9.775701 34 H 2.958619 3.054635 4.257753 4.665110 6.008836 35 H 4.881456 5.285994 6.701809 6.299263 7.006619 36 H 1.085500 2.132660 4.487573 3.914673 4.948958 37 H 4.931527 3.482882 1.080120 2.213029 2.945839 38 H 6.297986 4.843425 2.718711 2.735251 2.162814 39 H 8.230940 6.870035 5.065435 4.654235 3.406309 40 H 6.949561 6.155366 5.899264 4.635134 3.406675 41 H 4.469103 3.733150 4.042990 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201646 7.348360 43 H 3.087500 4.117191 6.093028 6.141292 7.420366 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407707 1.386855 0.000000 31 C 3.721605 2.455546 1.437964 2.455474 3.722582 32 H 11.915396 13.234814 13.615359 12.741332 11.366270 33 H 11.059109 12.181220 12.161592 11.016061 9.766813 34 H 6.927254 8.206906 8.663677 7.961008 6.633947 35 H 8.110672 8.966569 8.855028 7.865154 6.878445 36 H 6.272541 7.336738 7.316360 6.227203 4.935578 37 H 2.908950 4.244448 5.283732 5.315006 4.317017 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874158 3.393466 2.147279 1.083375 42 H 8.614857 9.729774 9.748685 8.658165 7.388910 43 H 8.522159 9.738116 9.983062 9.070129 7.753277 31 32 33 34 35 31 C 0.000000 32 H 15.027822 0.000000 33 H 13.451913 4.168890 0.000000 34 H 10.059803 5.528447 6.130685 0.000000 35 H 9.979627 7.858380 7.020312 4.186048 0.000000 36 H 8.635556 6.863321 4.858878 3.969632 5.129967 37 H 6.625981 9.746449 9.768513 4.952071 7.498992 38 H 4.586307 11.770621 11.274504 6.811368 8.469661 39 H 2.674192 14.048506 13.162256 8.984460 9.875033 40 H 2.674182 13.215459 11.196647 8.582942 8.040407 41 H 4.599892 10.737927 8.881089 6.244557 6.212739 42 H 11.057319 5.194254 2.568147 4.799898 6.247830 43 H 11.345528 4.809568 3.514779 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.625573 2.241477 0.000000 39 H 8.337720 4.694558 2.459382 0.000000 40 H 6.546644 6.338019 4.959174 4.301959 0.000000 41 H 4.127768 4.792334 4.296570 4.958215 2.482336 42 H 2.485845 7.482596 8.848711 10.700237 8.921501 43 H 3.241829 6.968936 8.557958 10.611010 9.505143 41 42 43 41 H 0.000000 42 H 6.566620 0.000000 43 H 7.119093 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277564 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3776640896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000009 -0.000005 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2483 1721. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000000159 -0.000001033 2 9 0.000000243 0.000001461 -0.000000061 3 9 0.000000426 0.000001334 0.000000951 4 8 0.000000042 0.000000915 -0.000000814 5 1 0.000000127 0.000001276 -0.000000923 6 7 0.000000369 0.000002530 0.000000050 7 7 0.000000263 0.000001985 -0.000000558 8 7 0.000000156 0.000001579 -0.000000037 9 7 -0.000000057 -0.000000677 -0.000000071 10 7 -0.000000426 -0.000003743 0.000000659 11 6 0.000000295 0.000002434 -0.000000400 12 6 0.000000296 0.000001997 0.000000406 13 6 0.000000111 0.000000953 -0.000000037 14 6 0.000000165 0.000000755 -0.000000195 15 6 0.000000151 0.000000651 0.000000288 16 6 0.000000008 0.000001107 -0.000000144 17 6 0.000000258 0.000001478 0.000000232 18 6 0.000000210 0.000001120 0.000000906 19 6 -0.000000059 0.000001324 0.000001082 20 6 0.000000241 0.000001116 0.000000899 21 6 0.000000025 0.000000226 -0.000000002 22 6 -0.000000081 -0.000000164 -0.000000226 23 6 -0.000000227 -0.000000879 -0.000001022 24 6 -0.000000131 -0.000001086 -0.000000482 25 6 -0.000000264 -0.000001637 -0.000000176 26 6 -0.000000336 -0.000002095 -0.000000499 27 6 -0.000000328 -0.000002516 -0.000000346 28 6 -0.000000352 -0.000002731 0.000000263 29 6 -0.000000331 -0.000002343 0.000000688 30 6 -0.000000228 -0.000001684 0.000000411 31 6 -0.000000416 -0.000003277 0.000000421 32 1 0.000000339 0.000002841 -0.000000741 33 1 0.000000313 0.000001891 0.000000781 34 1 0.000000111 0.000001010 -0.000000568 35 1 0.000000321 0.000001096 0.000001060 36 1 0.000000052 0.000000057 0.000000438 37 1 -0.000000241 -0.000001025 -0.000001375 38 1 -0.000000310 -0.000001948 -0.000001062 39 1 -0.000000407 -0.000002907 -0.000000673 40 1 -0.000000259 -0.000002426 0.000001093 41 1 -0.000000163 -0.000001463 0.000000693 42 1 0.000000146 0.000000840 0.000000452 43 1 0.000000077 0.000000780 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003743 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000049 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 57 58 59 60 106 DE= -1.46D-11 DEPred=-2.77D-12 R= 5.25D+00 Trust test= 5.25D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00021 0.00177 0.00272 0.00347 0.00775 Eigenvalues --- 0.01090 0.01397 0.01590 0.01640 0.01753 Eigenvalues --- 0.01823 0.01876 0.01904 0.02042 0.02074 Eigenvalues --- 0.02098 0.02149 0.02150 0.02173 0.02191 Eigenvalues --- 0.02206 0.02211 0.02231 0.02295 0.02300 Eigenvalues --- 0.02457 0.02537 0.02552 0.02617 0.02711 Eigenvalues --- 0.02993 0.03177 0.04239 0.05184 0.05682 Eigenvalues --- 0.05751 0.05873 0.06690 0.06747 0.07448 Eigenvalues --- 0.07870 0.08510 0.09072 0.10110 0.12280 Eigenvalues --- 0.12904 0.14098 0.15210 0.15873 0.15953 Eigenvalues --- 0.15999 0.16007 0.16033 0.16052 0.16209 Eigenvalues --- 0.16415 0.16948 0.18146 0.19601 0.20662 Eigenvalues --- 0.21950 0.22124 0.22759 0.23112 0.23585 Eigenvalues --- 0.23947 0.24044 0.24631 0.24825 0.25185 Eigenvalues --- 0.25445 0.26101 0.27727 0.27896 0.29267 Eigenvalues --- 0.29539 0.29956 0.31045 0.32198 0.32604 Eigenvalues --- 0.32935 0.33870 0.34308 0.34806 0.35022 Eigenvalues --- 0.35037 0.35277 0.35354 0.35369 0.35431 Eigenvalues --- 0.35489 0.35631 0.35692 0.35957 0.36024 Eigenvalues --- 0.36073 0.36646 0.38673 0.39913 0.42175 Eigenvalues --- 0.42516 0.43703 0.45709 0.45828 0.46439 Eigenvalues --- 0.46911 0.47525 0.47885 0.49097 0.49954 Eigenvalues --- 0.50164 0.51851 0.52209 0.52801 0.53478 Eigenvalues --- 0.55211 0.55408 0.56640 0.59039 0.60433 Eigenvalues --- 0.64504 0.66863 1.29808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.21287925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34223 0.65777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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-0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.914825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645054 5.301668 7.296099 2 9 0 -1.111899 7.922423 3.842270 3 9 0 3.888855 9.620143 3.882923 4 8 0 3.114651 5.624688 4.903599 5 1 0 3.256958 5.387650 3.965555 6 7 0 5.257076 7.456339 0.950460 7 7 0 4.349990 6.052605 2.458236 8 7 0 4.951468 7.088104 3.082331 9 7 0 2.053988 7.542744 8.479280 10 7 0 -0.390155 9.412769 15.447107 11 6 0 4.556510 6.319388 1.181208 12 6 0 5.483795 7.914208 2.169985 13 6 0 4.939315 7.173505 4.534705 14 6 0 3.539401 6.927135 5.063156 15 6 0 2.419411 8.005666 4.927126 16 6 0 1.063408 7.509855 4.594742 17 6 0 0.117151 8.360916 4.154694 18 6 0 0.345942 9.792212 4.256729 19 6 0 1.633658 10.180325 4.202813 20 6 0 2.659073 9.344716 4.365068 21 6 0 3.074990 7.578023 6.296456 22 6 0 2.295456 6.918109 7.364537 23 6 0 1.007575 5.523174 8.871703 24 6 0 1.323176 6.765220 9.350999 25 6 0 0.953164 7.318332 10.667598 26 6 0 0.298681 6.535018 11.627823 27 6 0 -0.050057 7.068823 12.858033 28 6 0 0.258126 8.404346 13.144503 29 6 0 0.915093 9.196525 12.196829 30 6 0 1.258155 8.652004 10.968345 31 6 0 -0.101002 8.962890 14.419962 32 1 0 4.188760 5.671939 0.398438 33 1 0 6.011339 8.818184 2.437800 34 1 0 0.834124 6.459055 4.721700 35 1 0 -0.485251 10.428283 4.555959 36 1 0 3.702287 8.371905 6.689599 37 1 0 0.442897 4.734803 9.347381 38 1 0 0.061730 5.497253 11.420446 39 1 0 -0.556048 6.459180 13.597970 40 1 0 1.151524 10.229648 12.425531 41 1 0 1.766439 9.256083 10.226430 42 1 0 5.325781 8.148515 4.820432 43 1 0 5.584409 6.391629 4.944441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137906 0.000000 3 F 5.944211 5.281235 0.000000 4 O 2.826325 4.926431 4.195811 0.000000 5 H 3.701102 5.052443 4.280200 0.977940 0.000000 6 N 7.612913 7.010253 3.892738 4.855125 4.167822 7 N 5.593345 5.936665 3.869070 2.772901 1.977092 8 N 5.646199 6.167496 2.860299 2.971953 2.557927 9 N 2.567015 5.627508 5.367385 4.193976 5.144441 10 N 9.353190 11.722384 12.332206 11.738772 12.701538 11 C 6.848666 6.463887 4.317408 4.051884 3.210850 12 C 6.916527 6.804394 2.896239 4.281051 3.816591 13 C 4.688414 6.136573 2.741227 2.421635 2.518637 14 C 3.349139 4.910779 2.960973 1.379217 1.911679 15 C 3.677400 3.695130 2.419951 2.480517 2.912063 16 C 3.537193 2.338458 3.597659 2.803007 3.116295 17 C 4.643480 1.341807 3.985633 4.127082 4.328334 18 C 5.575881 2.406903 3.566732 5.045042 5.287624 19 C 5.776664 3.572982 2.345644 4.841309 5.065682 20 C 5.095627 4.064045 1.349329 3.786314 4.021871 21 C 2.868065 4.865354 3.264624 2.399404 3.203740 22 C 1.743728 5.002507 4.686315 2.898315 3.849659 23 C 1.714051 5.961858 7.069289 4.493987 5.398924 24 C 2.543267 6.133090 6.680805 4.928444 5.885595 25 C 3.989067 7.156431 7.742638 6.384680 7.345229 26 C 4.700820 8.033023 9.076939 7.346671 8.293263 27 C 6.077117 9.118121 10.128024 8.681815 9.635293 28 C 6.764171 9.414921 10.021837 9.154164 10.116647 29 C 6.302373 8.690839 8.839895 8.413517 9.367269 30 C 4.985964 7.545223 7.619783 7.027970 7.980620 31 C 8.197724 10.676706 11.286281 10.585139 11.547851 32 H 7.361065 6.709817 5.274456 4.631676 3.697756 33 H 7.418450 7.315425 2.690066 4.966828 4.657167 34 H 2.936781 2.588793 4.475199 2.435171 2.754957 35 H 6.191022 2.679808 4.498764 6.012876 6.305608 36 H 3.745184 5.611211 3.077391 3.329011 4.065035 37 H 2.444233 6.548629 8.099473 5.260927 6.108126 38 H 4.422150 8.042861 9.405284 7.197629 8.111529 39 H 6.774826 9.880472 11.141409 9.474307 10.414923 40 H 7.130192 9.171626 8.991142 9.035429 9.972412 41 H 4.923309 7.128883 6.699050 6.583102 7.508993 42 H 5.270789 6.515492 2.260391 3.356444 3.554324 43 H 4.715594 6.956913 3.798028 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142405 0.000000 10 N 15.680294 14.229212 13.668383 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412800 12 C 1.322227 2.198675 1.340968 7.190881 14.595580 13 C 3.609402 2.432169 1.454933 4.901134 12.349011 14 C 4.488288 2.864867 2.437931 3.775623 11.377444 15 C 4.916093 3.692831 3.264429 3.600782 10.979236 16 C 5.556123 4.182088 4.193122 4.008985 11.113404 17 C 6.124068 5.111086 5.112791 4.808616 11.352636 18 C 6.364508 5.766423 5.468298 5.080105 11.220979 19 C 5.579163 5.240237 4.671742 5.041992 11.450726 20 C 4.687764 4.163316 3.463060 4.532104 11.494086 21 C 5.775463 4.322553 3.753903 2.410064 9.955297 22 C 7.085285 5.389063 5.041883 1.300433 8.874896 23 C 9.194643 7.251523 7.177751 2.308167 7.766502 24 C 9.301735 7.561720 7.250169 1.377869 6.863494 25 C 10.628522 8.974081 8.577629 2.459860 5.388402 26 C 11.808497 10.036292 9.745756 3.742985 4.831447 27 C 13.042474 11.337941 10.980891 4.881095 3.508996 28 C 13.212982 11.682052 11.180664 5.072651 2.595991 29 C 12.180389 10.794580 10.188809 4.225192 3.509237 30 C 10.852604 9.420100 8.847348 2.838883 4.832701 31 C 14.574161 13.090607 12.553252 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564880 16.168572 33 H 2.153070 3.226287 2.128831 7.333952 14.511193 34 H 5.897401 4.201165 4.476132 4.096566 11.191856 35 H 7.403134 6.850296 6.548762 5.492406 10.938804 36 H 6.016091 4.868584 4.027528 2.570477 9.722419 37 H 10.054419 8.028841 8.069453 3.351677 7.732012 38 H 11.851171 9.950819 9.796148 4.099218 5.634667 39 H 13.955151 12.179006 11.887260 5.846999 3.488628 40 H 12.498962 11.270530 10.564291 4.858683 3.489124 41 H 10.073095 8.791010 8.116815 2.463890 5.650745 42 H 3.931985 3.305296 2.070163 4.945579 12.132456 43 H 4.146400 2.796416 2.086418 5.126794 12.455067 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630618 4.123183 2.682611 1.560805 0.000000 16 C 5.027046 5.057942 3.890937 2.586410 1.481570 17 C 5.719910 5.739294 4.980725 3.820056 2.454232 18 C 6.264840 5.854822 5.294712 4.365452 2.817881 19 C 5.707889 4.908282 4.480903 3.867208 2.423052 20 C 4.784333 3.852765 3.153163 2.665896 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610930 6.175848 3.881130 2.616073 2.671913 23 C 8.507209 8.406344 6.082081 4.783960 4.869880 24 C 8.797654 8.378418 6.036542 4.829438 4.723462 25 C 10.196744 9.648374 7.315924 6.184774 5.964506 26 C 11.283057 10.873743 8.500322 7.331499 7.180504 27 C 12.574990 12.065346 9.704771 8.582797 8.359141 28 C 12.881910 12.165028 9.877101 8.846304 8.506197 29 C 11.953315 11.093015 8.887919 7.932617 7.518624 30 C 10.588121 9.788336 7.558348 6.561290 6.185677 31 C 14.280936 13.503764 11.239439 10.244348 9.868268 32 H 1.080351 3.137398 4.463938 4.874092 5.393133 33 H 3.152702 1.080370 2.872493 4.071736 4.445096 34 H 5.139139 5.499833 4.171091 2.766625 2.224262 35 H 7.327436 6.902388 6.326133 5.358462 3.800513 36 H 5.940109 4.879567 2.758617 2.181562 2.210478 37 H 9.280038 9.329216 7.023310 5.722695 5.843270 38 H 11.212536 10.991429 8.603144 7.386061 7.349422 39 H 13.428842 13.007524 10.623184 9.478119 9.296694 40 H 12.382200 11.371283 9.271057 8.415053 7.923365 41 H 9.910839 8.973610 6.841053 5.935217 5.483844 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901758 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635705 3.734819 4.063351 3.637685 2.650367 22 C 3.088669 4.138816 4.660424 4.590919 3.875236 23 C 4.716186 5.576361 6.321426 6.624166 6.135257 24 C 4.821197 5.567973 6.005768 6.185723 5.770436 25 C 6.076876 6.648595 6.898409 7.102643 6.836538 26 C 7.141382 7.695096 8.058819 8.378616 8.137165 27 C 8.349629 8.800317 9.030841 9.350358 9.200518 28 C 8.634061 8.991019 8.995910 9.219545 9.150263 29 C 7.788362 8.124709 7.982729 8.086315 8.024955 30 C 6.478059 6.914656 6.868624 6.946165 6.785698 31 C 10.000106 10.285217 10.206804 10.434622 10.433825 32 H 5.545695 6.157764 6.828639 6.428636 5.618130 33 H 5.553930 6.156157 6.029425 4.912717 3.902471 34 H 1.082992 2.110123 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477821 4.390793 4.381915 3.705902 2.727288 37 H 5.538368 6.341829 7.176455 7.585394 7.140460 38 H 7.186388 7.809916 8.357409 8.746220 8.445562 39 H 9.207859 9.656358 9.958989 10.339764 10.193616 40 H 8.290132 8.542179 8.220075 8.236989 8.247841 41 H 5.937969 6.355113 6.159755 6.095558 5.929605 42 H 4.315860 5.255298 5.274306 4.259281 2.957969 43 H 4.670350 5.864529 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539841 1.475220 0.000000 26 C 6.100756 4.723291 3.020357 2.507291 1.401413 27 C 7.285568 5.975169 4.404367 3.778522 2.422130 28 C 7.450724 6.306157 5.207653 4.267521 2.792412 29 C 6.488382 5.517937 4.955656 3.765172 2.422314 30 C 5.126488 4.131564 3.774689 2.485959 1.400768 31 C 8.831542 7.726782 6.621463 5.705473 4.230375 32 H 6.297639 7.325577 9.051977 9.463360 10.891985 33 H 5.004934 6.456842 8.791464 8.601503 9.775698 34 H 2.958619 3.054638 4.257755 4.665117 6.008846 35 H 4.881458 5.285998 6.701811 6.299274 7.006638 36 H 1.085500 2.132660 4.487573 3.914672 4.948956 37 H 4.931527 3.482882 1.080120 2.213029 2.945839 38 H 6.297985 4.843425 2.718711 2.735251 2.162813 39 H 8.230939 6.870035 5.065435 4.654235 3.406309 40 H 6.949561 6.155366 5.899264 4.635134 3.406675 41 H 4.469104 3.733151 4.042990 2.677174 2.147307 42 H 2.751394 4.143578 6.477045 6.201644 7.348356 43 H 3.087500 4.117190 6.093029 6.141289 7.420360 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455474 3.722582 32 H 11.915398 13.234817 13.615363 12.741336 11.366274 33 H 11.059106 12.181217 12.161588 11.016057 9.766810 34 H 6.927265 8.206919 8.663691 7.961021 6.633959 35 H 8.110692 8.966594 8.855056 7.865182 6.878469 36 H 6.272539 7.336735 7.316357 6.227201 4.935575 37 H 2.908950 4.244448 5.283732 5.315006 4.317017 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394468 3.874158 3.393466 2.147279 1.083375 42 H 8.614852 9.729769 9.748679 8.658159 7.388905 43 H 8.522152 9.738108 9.983053 9.070120 7.753270 31 32 33 34 35 31 C 0.000000 32 H 15.027826 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059818 5.528447 6.130681 0.000000 35 H 9.979659 7.858382 7.020306 4.186048 0.000000 36 H 8.635553 6.863322 4.858877 3.969632 5.129969 37 H 6.625981 9.746450 9.768513 4.952072 7.498993 38 H 4.586307 11.770623 11.274501 6.811377 8.469678 39 H 2.674192 14.048509 13.162252 8.984473 9.875058 40 H 2.674183 13.215464 11.196642 8.582956 8.040439 41 H 4.599892 10.737931 8.881086 6.244568 6.212762 42 H 11.057312 5.194255 2.568147 4.799897 6.247831 43 H 11.345518 4.809567 3.514781 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.625571 2.241477 0.000000 39 H 8.337717 4.694558 2.459383 0.000000 40 H 6.546641 6.338019 4.959174 4.301959 0.000000 41 H 4.127766 4.792334 4.296570 4.958215 2.482336 42 H 2.485845 7.482596 8.848707 10.700231 8.921495 43 H 3.241829 6.968938 8.557952 10.611001 9.505134 41 42 43 41 H 0.000000 42 H 6.566615 0.000000 43 H 7.119087 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277559 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3772949767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000012 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3069 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2470 2413. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000056 -0.000000157 -0.000001053 2 9 0.000000148 0.000001473 -0.000000042 3 9 0.000000169 0.000001277 0.000001015 4 8 0.000000056 0.000000849 -0.000000830 5 1 0.000000091 0.000001283 -0.000000912 6 7 0.000000328 0.000002565 0.000000170 7 7 0.000000187 0.000001908 -0.000000538 8 7 0.000000240 0.000001614 -0.000000059 9 7 -0.000000169 -0.000000693 -0.000000018 10 7 -0.000000496 -0.000003714 0.000000619 11 6 0.000000286 0.000002499 -0.000000449 12 6 0.000000343 0.000001996 0.000000341 13 6 0.000000145 0.000000972 0.000000002 14 6 0.000000080 0.000000807 -0.000000231 15 6 0.000000125 0.000000924 0.000000157 16 6 0.000000203 0.000001053 -0.000000102 17 6 0.000000164 0.000001213 0.000000246 18 6 0.000000225 0.000001288 0.000000845 19 6 0.000000453 0.000001170 0.000001162 20 6 0.000000165 0.000001138 0.000000765 21 6 0.000000041 0.000000260 0.000000056 22 6 -0.000000021 -0.000000227 -0.000000302 23 6 -0.000000158 -0.000000816 -0.000000968 24 6 -0.000000192 -0.000001047 -0.000000375 25 6 -0.000000220 -0.000001636 -0.000000196 26 6 -0.000000293 -0.000002018 -0.000000640 27 6 -0.000000411 -0.000002681 -0.000000411 28 6 -0.000000345 -0.000002730 0.000000188 29 6 -0.000000223 -0.000002267 0.000000554 30 6 -0.000000197 -0.000001857 0.000000407 31 6 -0.000000423 -0.000003214 0.000000658 32 1 0.000000317 0.000002841 -0.000000732 33 1 0.000000319 0.000001851 0.000000777 34 1 0.000000091 0.000001021 -0.000000586 35 1 0.000000193 0.000001163 0.000001141 36 1 0.000000038 0.000000046 0.000000444 37 1 -0.000000237 -0.000001034 -0.000001371 38 1 -0.000000340 -0.000001935 -0.000001048 39 1 -0.000000459 -0.000002891 -0.000000646 40 1 -0.000000259 -0.000002408 0.000001129 41 1 -0.000000147 -0.000001464 0.000000729 42 1 0.000000145 0.000000820 0.000000439 43 1 0.000000093 0.000000757 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001088 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 0.000000046 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 31 57 58 59 60 107 DE= -2.82D-11 DEPred=-3.91D-12 R= 7.20D+00 Trust test= 7.20D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 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 --- 0.00015 0.00181 0.00260 0.00332 0.00758 Eigenvalues --- 0.01115 0.01395 0.01581 0.01643 0.01754 Eigenvalues --- 0.01808 0.01893 0.01919 0.02036 0.02075 Eigenvalues --- 0.02099 0.02138 0.02155 0.02173 0.02193 Eigenvalues --- 0.02206 0.02222 0.02231 0.02295 0.02305 Eigenvalues --- 0.02463 0.02545 0.02566 0.02622 0.02759 Eigenvalues --- 0.02990 0.03240 0.04331 0.05149 0.05715 Eigenvalues --- 0.05743 0.05945 0.06698 0.06748 0.07444 Eigenvalues --- 0.07877 0.08459 0.09147 0.10289 0.12368 Eigenvalues --- 0.13188 0.14352 0.15237 0.15808 0.15946 Eigenvalues --- 0.15996 0.16005 0.16030 0.16046 0.16209 Eigenvalues --- 0.16449 0.16999 0.18184 0.19643 0.20630 Eigenvalues --- 0.21973 0.22087 0.22807 0.22936 0.23826 Eigenvalues --- 0.24019 0.24040 0.24689 0.24810 0.25181 Eigenvalues --- 0.25592 0.26081 0.27753 0.28748 0.29313 Eigenvalues --- 0.29849 0.30287 0.31144 0.32310 0.32606 Eigenvalues --- 0.33256 0.33908 0.34345 0.34814 0.35017 Eigenvalues --- 0.35039 0.35279 0.35339 0.35371 0.35432 Eigenvalues --- 0.35484 0.35633 0.35682 0.35964 0.36026 Eigenvalues --- 0.36282 0.36534 0.38768 0.39939 0.42162 Eigenvalues --- 0.42514 0.43748 0.45789 0.46106 0.46441 Eigenvalues --- 0.47106 0.47281 0.48121 0.49474 0.49984 Eigenvalues --- 0.50660 0.51807 0.52380 0.52835 0.53500 Eigenvalues --- 0.55154 0.55940 0.56669 0.58967 0.61228 Eigenvalues --- 0.64463 0.66838 1.29721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.50136796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79108 0.20892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 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-0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 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 0.000035 0.000004 NO Predicted change in Energy=-1.620299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645104 5.301644 7.296115 2 9 0 -1.111899 7.922448 3.842336 3 9 0 3.888866 9.620134 3.882922 4 8 0 3.114654 5.624680 4.903592 5 1 0 3.256942 5.387651 3.965542 6 7 0 5.257053 7.456348 0.950443 7 7 0 4.349954 6.052618 2.458215 8 7 0 4.951459 7.088100 3.082314 9 7 0 2.054004 7.542734 8.479279 10 7 0 -0.390227 9.412799 15.447066 11 6 0 4.556467 6.319408 1.181187 12 6 0 5.483794 7.914201 2.169969 13 6 0 4.939322 7.173490 4.534689 14 6 0 3.539412 6.927124 5.063152 15 6 0 2.419427 8.005661 4.927139 16 6 0 1.063416 7.509861 4.594771 17 6 0 0.117158 8.360931 4.154744 18 6 0 0.345960 9.792225 4.256785 19 6 0 1.633678 10.180330 4.202852 20 6 0 2.659090 9.344713 4.365086 21 6 0 3.075018 7.578008 6.296461 22 6 0 2.295486 6.918093 7.364544 23 6 0 1.007616 5.523154 8.871714 24 6 0 1.323198 6.765209 9.351002 25 6 0 0.953169 7.318328 10.667593 26 6 0 0.298695 6.535013 11.627823 27 6 0 -0.050061 7.068827 12.858024 28 6 0 0.258092 8.404359 13.144479 29 6 0 0.915051 9.196539 12.196800 30 6 0 1.258132 8.652010 10.968325 31 6 0 -0.101056 8.962912 14.419929 32 1 0 4.188695 5.671974 0.398415 33 1 0 6.011359 8.818163 2.437787 34 1 0 0.834128 6.459061 4.721726 35 1 0 -0.485224 10.428299 4.556033 36 1 0 3.702321 8.371885 6.689602 37 1 0 0.442945 4.734780 9.347395 38 1 0 0.061766 5.497241 11.420457 39 1 0 -0.556046 6.459182 13.597965 40 1 0 1.151459 10.229670 12.425490 41 1 0 1.766409 9.256090 10.226406 42 1 0 5.325797 8.148496 4.820418 43 1 0 5.584416 6.391607 4.944412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137925 0.000000 3 F 5.944217 5.281235 0.000000 4 O 2.826321 4.926434 4.195810 0.000000 5 H 3.701099 5.052441 4.280195 0.977940 0.000000 6 N 7.612915 7.010268 3.892730 4.855128 4.167826 7 N 5.593340 5.936657 3.869052 2.772899 1.977092 8 N 5.646196 6.167503 2.860293 2.971953 2.557930 9 N 2.567015 5.627466 5.367384 4.193977 5.144440 10 N 9.353190 11.722273 12.332195 11.738776 12.701537 11 C 6.848665 6.463886 4.317390 4.051885 3.210852 12 C 6.916528 6.804414 2.896241 4.281054 3.816596 13 C 4.688406 6.136577 2.741228 2.421635 2.518640 14 C 3.349136 4.910780 2.960973 1.379217 1.911678 15 C 3.677409 3.695130 2.419951 2.480517 2.912057 16 C 3.537209 2.338458 3.597659 2.803008 3.116289 17 C 4.643497 1.341807 3.985632 4.127084 4.328329 18 C 5.575896 2.406904 3.566732 5.045042 5.287619 19 C 5.776676 3.572982 2.345644 4.841309 5.065676 20 C 5.095636 4.064046 1.349328 3.786314 4.021865 21 C 2.868065 4.865351 3.264628 2.399405 3.203739 22 C 1.743728 5.002494 4.686318 2.898316 3.849657 23 C 1.714051 5.961845 7.069292 4.493986 5.398921 24 C 2.543267 6.133049 6.680804 4.928445 5.885593 25 C 3.989067 7.156367 7.742634 6.384682 7.345227 26 C 4.700820 8.032966 9.076937 7.346673 8.293263 27 C 6.077118 9.118048 10.128019 8.681818 9.635292 28 C 6.764171 9.414827 10.021830 9.154167 10.116645 29 C 6.302373 8.690736 8.839885 8.413519 9.367267 30 C 4.985964 7.545133 7.619775 7.027972 7.980617 31 C 8.197724 10.676602 11.286272 10.585142 11.547850 32 H 7.361064 6.709809 5.274434 4.631676 3.697756 33 H 7.418453 7.315455 2.690084 4.966833 4.657173 34 H 2.936797 2.588793 4.475199 2.435173 2.754953 35 H 6.191038 2.679809 4.498764 6.012876 6.305603 36 H 3.745181 5.611206 3.077398 3.329012 4.065036 37 H 2.444233 6.548621 8.099477 5.260926 6.108123 38 H 4.422151 8.042825 9.405285 7.197631 8.111530 39 H 6.774827 9.880406 11.141406 9.474310 10.414923 40 H 7.130191 9.171510 8.991129 9.035431 9.972408 41 H 4.923308 7.128787 6.699040 6.583103 7.508989 42 H 5.270782 6.515495 2.260396 3.356444 3.554326 43 H 4.715581 6.956916 3.798030 2.586420 2.717213 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614004 6.142408 0.000000 10 N 15.680291 14.229208 13.668391 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811593 15.412791 12 C 1.322227 2.198675 1.340968 7.190886 14.595589 13 C 3.609401 2.432170 1.454933 4.901142 12.349031 14 C 4.488289 2.864862 2.437931 3.775624 11.377447 15 C 4.916094 3.692817 3.264427 3.600769 10.979210 16 C 5.556130 4.182075 4.193124 4.008959 11.113350 17 C 6.124079 5.111074 5.112795 4.808579 11.352550 18 C 6.364516 5.766410 5.468300 5.080067 11.220887 19 C 5.579166 5.240221 4.671742 5.041966 11.450661 20 C 4.687763 4.163299 3.463057 4.532091 11.494053 21 C 5.775464 4.322546 3.753902 2.410064 9.955297 22 C 7.085286 5.389058 5.041883 1.300433 8.874896 23 C 9.194645 7.251519 7.177751 2.308167 7.766502 24 C 9.301735 7.561716 7.250172 1.377869 6.863494 25 C 10.628521 8.974077 8.577633 2.459860 5.388403 26 C 11.808497 10.036290 9.745760 3.742985 4.831447 27 C 13.042474 11.337938 10.980897 4.881095 3.508996 28 C 13.212981 11.682049 11.180671 5.072651 2.595992 29 C 12.180386 10.794574 10.188816 4.225192 3.509237 30 C 10.852601 9.420094 8.847353 2.838883 4.832701 31 C 14.574159 13.090603 12.553260 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564871 16.168555 33 H 2.153070 3.226287 2.128831 7.333963 14.511210 34 H 5.897409 4.201156 4.476135 4.096541 11.191806 35 H 7.403143 6.850283 6.548764 5.492361 10.938686 36 H 6.016091 4.868579 4.027528 2.570484 9.722429 37 H 10.054421 8.028837 8.069452 3.351677 7.732012 38 H 11.851173 9.950818 9.796151 4.099217 5.634667 39 H 13.955152 12.179005 11.887265 5.846998 3.488627 40 H 12.498957 11.270524 10.564299 4.858682 3.489124 41 H 10.073091 8.791003 8.116821 2.463889 5.650745 42 H 3.931984 3.305295 2.070163 4.945588 12.132479 43 H 4.146399 2.796424 2.086419 5.126810 12.455107 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537124 0.000000 14 C 4.058740 3.622906 1.516482 0.000000 15 C 4.630609 4.123190 2.682611 1.560804 0.000000 16 C 5.027040 5.057953 3.890938 2.586410 1.481570 17 C 5.719905 5.739310 4.980727 3.820056 2.454232 18 C 6.264833 5.854837 5.294713 4.365451 2.817880 19 C 5.707878 4.908294 4.480903 3.867207 2.423051 20 C 4.784319 3.852772 3.153163 2.665895 1.471870 21 C 5.472183 4.789902 2.596749 1.469817 1.577253 22 C 6.610927 6.175851 3.881131 2.616073 2.671911 23 C 8.507207 8.406346 6.082081 4.783960 4.869880 24 C 8.797649 8.378423 6.036549 4.829439 4.723453 25 C 10.196739 9.648380 7.315935 6.184776 5.964491 26 C 11.283054 10.873748 8.500331 7.331501 7.180493 27 C 12.574985 12.065353 9.704783 8.582799 8.359125 28 C 12.881902 12.165035 9.877117 8.846306 8.506175 29 C 11.953306 11.093022 8.887938 7.932619 7.518598 30 C 10.588112 9.788343 7.558364 6.561291 6.185653 31 C 14.280928 13.503772 11.239458 10.244350 9.868243 32 H 1.080351 3.137398 4.463939 4.874089 5.393120 33 H 3.152702 1.080370 2.872492 4.071743 4.445111 34 H 5.139137 5.499845 4.171093 2.766626 2.224262 35 H 7.327429 6.902403 6.326132 5.358460 3.800512 36 H 5.940106 4.879570 2.758618 2.181562 2.210478 37 H 9.280036 9.329219 7.023308 5.722694 5.843271 38 H 11.212535 10.991434 8.603149 7.386063 7.349417 39 H 13.428838 13.007530 10.623196 9.478121 9.296680 40 H 12.382188 11.371290 9.271079 8.415055 7.923335 41 H 9.910827 8.973616 6.841071 5.935218 5.483816 42 H 4.145049 2.665471 1.087033 2.177576 2.911834 43 H 3.901763 3.166378 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063347 3.637683 2.650368 22 C 3.088661 4.138805 4.660413 4.590912 3.875234 23 C 4.716181 5.576352 6.321418 6.624162 6.135257 24 C 4.821175 5.567940 6.005736 6.185701 5.770425 25 C 6.076842 6.648544 6.898356 7.102607 6.836520 26 C 7.141355 7.695053 8.058775 8.378586 8.137151 27 C 8.349593 8.800261 9.030783 9.350317 9.200498 28 C 8.634013 8.990945 8.995832 9.219490 9.150235 29 C 7.788308 8.124626 7.982640 8.086252 8.024922 30 C 6.478010 6.914582 6.868546 6.946109 6.785669 31 C 10.000054 10.285136 10.206717 10.434561 10.433794 32 H 5.545683 6.157752 6.828624 6.428618 5.618111 33 H 5.553951 6.156185 6.029453 4.912743 3.902492 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381909 3.705899 2.727288 37 H 5.538366 6.341824 7.176452 7.585393 7.140461 38 H 7.186372 7.809890 8.357383 8.746203 8.445555 39 H 9.207828 9.656308 9.958937 10.339729 10.193599 40 H 8.290071 8.542085 8.219971 8.236914 8.247801 41 H 5.937914 6.355031 6.159666 6.095493 5.929571 42 H 4.315862 5.255300 5.274306 4.259282 2.957970 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100756 4.723291 3.020358 2.507291 1.401413 27 C 7.285568 5.975169 4.404367 3.778522 2.422130 28 C 7.450724 6.306157 5.207653 4.267521 2.792412 29 C 6.488382 5.517936 4.955655 3.765172 2.422314 30 C 5.126487 4.131563 3.774689 2.485958 1.400768 31 C 8.831542 7.726782 6.621463 5.705473 4.230375 32 H 6.297633 7.325572 9.051973 9.463353 10.891975 33 H 5.004942 6.456850 8.791470 8.601513 9.775710 34 H 2.958618 3.054630 4.257748 4.665094 6.008813 35 H 4.881451 5.285984 6.701800 6.299234 7.006572 36 H 1.085500 2.132661 4.487574 3.914676 4.948963 37 H 4.931527 3.482882 1.080120 2.213029 2.945839 38 H 6.297986 4.843425 2.718712 2.735251 2.162813 39 H 8.230939 6.870035 5.065435 4.654236 3.406309 40 H 6.949561 6.155365 5.899263 4.635134 3.406675 41 H 4.469103 3.733150 4.042989 2.677173 2.147307 42 H 2.751394 4.143580 6.477045 6.201651 7.348368 43 H 3.087501 4.117193 6.093029 6.141302 7.420381 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416016 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915391 13.234807 13.615349 12.741318 11.366258 33 H 11.059117 12.181229 12.161602 11.016073 9.766825 34 H 6.927238 8.206884 8.663646 7.960971 6.633913 35 H 8.110636 8.966520 8.854957 7.865070 6.878371 36 H 6.272543 7.336741 7.316366 6.227211 4.935586 37 H 2.908951 4.244448 5.283732 5.315005 4.317016 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394468 3.874158 3.393466 2.147279 1.083375 42 H 8.614862 9.729782 9.748697 8.658181 7.388924 43 H 8.522170 9.738132 9.983085 9.070156 7.753301 31 32 33 34 35 31 C 0.000000 32 H 15.027810 0.000000 33 H 13.451925 4.168890 0.000000 34 H 10.059770 5.528440 6.130699 0.000000 35 H 9.979548 7.858367 7.020335 4.186048 0.000000 36 H 8.635563 6.863316 4.858884 3.969630 5.129960 37 H 6.625981 9.746447 9.768518 4.952068 7.498987 38 H 4.586308 11.770620 11.274509 6.811361 8.469643 39 H 2.674192 14.048501 13.162263 8.984442 9.874991 40 H 2.674183 13.215443 11.196660 8.582900 8.040307 41 H 4.599892 10.737912 8.881102 6.244519 6.212653 42 H 11.057333 5.194253 2.568147 4.799898 6.247829 43 H 11.345555 4.809573 3.514772 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.625573 2.241479 0.000000 39 H 8.337722 4.694559 2.459383 0.000000 40 H 6.546654 6.338018 4.959174 4.301959 0.000000 41 H 4.127779 4.792333 4.296570 4.958215 2.482337 42 H 2.485845 7.482595 8.848712 10.700243 8.921520 43 H 3.241831 6.968935 8.557962 10.611023 9.505176 41 42 43 41 H 0.000000 42 H 6.566637 0.000000 43 H 7.119122 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277575 0.0637770 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3785910566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000029 -0.000013 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2439 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1872 38. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000133 -0.000000200 -0.000001094 2 9 0.000000226 0.000001495 -0.000000076 3 9 0.000000220 0.000001287 0.000001023 4 8 0.000000016 0.000000883 -0.000000859 5 1 0.000000153 0.000001290 -0.000000831 6 7 0.000000421 0.000002602 0.000000100 7 7 0.000000244 0.000001871 -0.000000551 8 7 0.000000240 0.000001719 -0.000000018 9 7 -0.000000076 -0.000000707 0.000000030 10 7 -0.000000433 -0.000003696 0.000000733 11 6 0.000000319 0.000002455 -0.000000409 12 6 0.000000222 0.000001959 0.000000249 13 6 0.000000143 0.000000965 -0.000000046 14 6 0.000000132 0.000000678 -0.000000237 15 6 0.000000213 0.000000921 0.000000229 16 6 0.000000137 0.000001083 -0.000000046 17 6 0.000000106 0.000001195 0.000000243 18 6 0.000000225 0.000001313 0.000000866 19 6 0.000000356 0.000001145 0.000001085 20 6 0.000000165 0.000001180 0.000000836 21 6 -0.000000028 0.000000253 -0.000000042 22 6 -0.000000091 -0.000000197 -0.000000278 23 6 -0.000000202 -0.000000760 -0.000001004 24 6 -0.000000175 -0.000001084 -0.000000368 25 6 -0.000000249 -0.000001642 -0.000000221 26 6 -0.000000293 -0.000002041 -0.000000610 27 6 -0.000000406 -0.000002603 -0.000000323 28 6 -0.000000340 -0.000002704 0.000000260 29 6 -0.000000223 -0.000002291 0.000000613 30 6 -0.000000245 -0.000001747 0.000000421 31 6 -0.000000442 -0.000003327 0.000000378 32 1 0.000000337 0.000002838 -0.000000718 33 1 0.000000275 0.000001850 0.000000797 34 1 0.000000105 0.000001027 -0.000000587 35 1 0.000000207 0.000001136 0.000001093 36 1 0.000000062 0.000000027 0.000000462 37 1 -0.000000223 -0.000001021 -0.000001375 38 1 -0.000000351 -0.000001937 -0.000001061 39 1 -0.000000447 -0.000002890 -0.000000683 40 1 -0.000000225 -0.000002436 0.000001126 41 1 -0.000000138 -0.000001484 0.000000755 42 1 0.000000140 0.000000817 0.000000457 43 1 0.000000056 0.000000775 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001088 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 0.000000036 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 57 58 59 60 108 DE= 5.09D-11 DEPred=-1.62D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00014 0.00188 0.00266 0.00324 0.00799 Eigenvalues --- 0.01186 0.01384 0.01588 0.01653 0.01755 Eigenvalues --- 0.01814 0.01892 0.01928 0.02040 0.02079 Eigenvalues --- 0.02099 0.02146 0.02156 0.02173 0.02194 Eigenvalues --- 0.02206 0.02231 0.02241 0.02298 0.02302 Eigenvalues --- 0.02478 0.02545 0.02577 0.02629 0.02785 Eigenvalues --- 0.02991 0.03256 0.04300 0.05160 0.05724 Eigenvalues --- 0.05746 0.05953 0.06711 0.06743 0.07449 Eigenvalues --- 0.07872 0.08455 0.09155 0.10336 0.12347 Eigenvalues --- 0.13197 0.14276 0.15220 0.15844 0.15947 Eigenvalues --- 0.15999 0.16006 0.16029 0.16050 0.16208 Eigenvalues --- 0.16455 0.17006 0.18170 0.19646 0.20662 Eigenvalues --- 0.21986 0.22154 0.22826 0.22946 0.23836 Eigenvalues --- 0.24016 0.24047 0.24703 0.24830 0.25182 Eigenvalues --- 0.25562 0.26082 0.27744 0.28618 0.29225 Eigenvalues --- 0.29834 0.30349 0.31246 0.32305 0.32588 Eigenvalues --- 0.33271 0.33953 0.34344 0.34800 0.35010 Eigenvalues --- 0.35028 0.35281 0.35335 0.35374 0.35432 Eigenvalues --- 0.35481 0.35635 0.35688 0.35962 0.36034 Eigenvalues --- 0.36264 0.36578 0.38796 0.39981 0.42173 Eigenvalues --- 0.42516 0.43687 0.45797 0.46139 0.46444 Eigenvalues --- 0.47039 0.47198 0.48157 0.49443 0.49980 Eigenvalues --- 0.50568 0.51769 0.52370 0.52826 0.53445 Eigenvalues --- 0.55104 0.55869 0.56678 0.58982 0.61301 Eigenvalues --- 0.64475 0.66871 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.26017327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44186924D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014049 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 3.29517 0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 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0.00001 -0.00390 D96 3.13882 -0.00000 0.00000 0.00001 0.00001 3.13883 D97 -0.00256 -0.00000 0.00000 0.00001 0.00001 -0.00255 D98 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D99 3.13326 -0.00000 0.00000 0.00002 0.00002 3.13328 D100 -0.00553 -0.00000 0.00000 0.00001 0.00001 -0.00551 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D103 3.13773 -0.00000 0.00000 0.00001 0.00001 3.13774 D104 -0.00223 0.00000 0.00000 0.00001 0.00001 -0.00223 D105 0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000812 0.000006 NO RMS Displacement 0.000140 0.000004 NO Predicted change in Energy=-3.248100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645169 5.301633 7.296135 2 9 0 -1.111921 7.922324 3.842343 3 9 0 3.888794 9.620156 3.882891 4 8 0 3.114704 5.624691 4.903607 5 1 0 3.257011 5.387650 3.965563 6 7 0 5.257031 7.456370 0.950433 7 7 0 4.350009 6.052618 2.458231 8 7 0 4.951463 7.088141 3.082311 9 7 0 2.054003 7.542746 8.479278 10 7 0 -0.390198 9.412806 15.447075 11 6 0 4.556504 6.319399 1.181198 12 6 0 5.483752 7.914254 2.169952 13 6 0 4.939325 7.173551 4.534685 14 6 0 3.539424 6.927148 5.063154 15 6 0 2.419407 8.005652 4.927134 16 6 0 1.063409 7.509809 4.594775 17 6 0 0.117124 8.360846 4.154743 18 6 0 0.345884 9.792148 4.256768 19 6 0 1.633591 10.180289 4.202826 20 6 0 2.659029 9.344705 4.365065 21 6 0 3.075013 7.578031 6.296457 22 6 0 2.295503 6.918102 7.364548 23 6 0 1.007673 5.523141 8.871731 24 6 0 1.323214 6.765210 9.351007 25 6 0 0.953174 7.318333 10.667594 26 6 0 0.298469 6.535095 11.627729 27 6 0 -0.050280 7.068908 12.857932 28 6 0 0.258107 8.404366 13.144484 29 6 0 0.915288 9.196472 12.196897 30 6 0 1.258362 8.651943 10.968421 31 6 0 -0.101034 8.962919 14.419936 32 1 0 4.188763 5.671933 0.398437 33 1 0 6.011271 8.818249 2.437754 34 1 0 0.834152 6.459003 4.721742 35 1 0 -0.485317 10.428202 4.556012 36 1 0 3.702295 8.371928 6.689591 37 1 0 0.443044 4.734744 9.347425 38 1 0 0.061337 5.497385 11.420284 39 1 0 -0.556446 6.459323 13.597798 40 1 0 1.151874 10.229546 12.425661 41 1 0 1.766810 9.255966 10.226573 42 1 0 5.325769 8.148574 4.820400 43 1 0 5.584445 6.391695 4.944418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137922 0.000000 3 F 5.944218 5.281234 0.000000 4 O 2.826321 4.926435 4.195810 0.000000 5 H 3.701100 5.052457 4.280197 0.977940 0.000000 6 N 7.612909 7.010264 3.892731 4.855121 4.167816 7 N 5.593341 5.936686 3.869070 2.772899 1.977088 8 N 5.646194 6.167506 2.860297 2.971950 2.557923 9 N 2.567014 5.627462 5.367389 4.193977 5.144442 10 N 9.353196 11.722296 12.332198 11.738776 12.701539 11 C 6.848662 6.463908 4.317405 4.051881 3.210845 12 C 6.916522 6.804400 2.896231 4.281047 3.816586 13 C 4.688406 6.136577 2.741227 2.421635 2.518635 14 C 3.349136 4.910781 2.960974 1.379217 1.911679 15 C 3.677408 3.695131 2.419952 2.480518 2.912066 16 C 3.537206 2.338458 3.597658 2.803009 3.116304 17 C 4.643495 1.341807 3.985632 4.127085 4.328345 18 C 5.575896 2.406904 3.566732 5.045043 5.287632 19 C 5.776676 3.572981 2.345644 4.841309 5.065686 20 C 5.095637 4.064046 1.349329 3.786314 4.021873 21 C 2.868065 4.865350 3.264631 2.399405 3.203741 22 C 1.743728 5.002493 4.686321 2.898316 3.849659 23 C 1.714051 5.961838 7.069294 4.493985 5.398923 24 C 2.543268 6.133039 6.680808 4.928446 5.885596 25 C 3.989069 7.156359 7.742638 6.384683 7.345230 26 C 4.700823 8.032798 9.076924 7.346688 8.293273 27 C 6.077121 9.117908 10.128007 8.681830 9.635301 28 C 6.764176 9.414838 10.021833 9.154168 10.116649 29 C 6.302378 8.690892 8.839906 8.413509 9.367264 30 C 4.985968 7.545301 7.619799 7.027960 7.980615 31 C 8.197730 10.676619 11.286274 10.585142 11.547853 32 H 7.361062 6.709843 5.274454 4.631673 3.697751 33 H 7.418444 7.315423 2.690053 4.966825 4.657162 34 H 2.936793 2.588794 4.475198 2.435173 2.754967 35 H 6.191038 2.679810 4.498764 6.012877 6.305617 36 H 3.745181 5.611207 3.077404 3.329011 4.065036 37 H 2.444229 6.548627 8.099480 5.260920 6.108120 38 H 4.422154 8.042516 9.405263 7.197662 8.111550 39 H 6.774829 9.880174 11.141384 9.474328 10.414935 40 H 7.130196 9.171771 8.991162 9.035412 9.972402 41 H 4.923313 7.129102 6.699085 6.583080 7.508982 42 H 5.270783 6.515493 2.260393 3.356445 3.554322 43 H 4.715582 6.956918 3.798030 2.586423 2.717206 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614011 6.142409 0.000000 10 N 15.680288 14.229212 13.668386 7.617180 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412795 12 C 1.322227 2.198674 1.340968 7.190883 14.595579 13 C 3.609402 2.432169 1.454933 4.901143 12.349021 14 C 4.488287 2.864869 2.437931 3.775625 11.377444 15 C 4.916093 3.692837 3.264430 3.600768 10.979213 16 C 5.556127 4.182101 4.193127 4.008955 11.113360 17 C 6.124077 5.111104 5.112800 4.808575 11.352566 18 C 6.364517 5.766440 5.468305 5.080066 11.220903 19 C 5.579167 5.240248 4.671746 5.041967 11.450672 20 C 4.687764 4.163324 3.463061 4.532092 11.494057 21 C 5.775463 4.322555 3.753903 2.410065 9.955294 22 C 7.085284 5.389064 5.041884 1.300433 8.874895 23 C 9.194639 7.251520 7.177750 2.308166 7.766510 24 C 9.301734 7.561722 7.250173 1.377870 6.863497 25 C 10.628520 8.974083 8.577634 2.459860 5.388404 26 C 11.808502 10.036307 9.745788 3.742994 4.831447 27 C 13.042477 11.337953 10.980918 4.881100 3.508997 28 C 13.212979 11.682054 11.180669 5.072650 2.595992 29 C 12.180379 10.794570 10.188790 4.225183 3.509237 30 C 10.852595 9.420090 8.847327 2.838872 4.832701 31 C 14.574157 13.090608 12.553256 6.477074 1.158028 32 H 2.151769 2.100874 3.128983 8.564878 16.168565 33 H 2.153070 3.226286 2.128831 7.333955 14.511193 34 H 5.897403 4.201176 4.476136 4.096537 11.191816 35 H 7.403144 6.850313 6.548769 5.492360 10.938707 36 H 6.016094 4.868587 4.027530 2.570485 9.722420 37 H 10.054411 8.028833 8.069446 3.351677 7.732030 38 H 11.851187 9.950849 9.796205 4.099236 5.634665 39 H 13.955159 12.179026 11.887301 5.847007 3.488628 40 H 12.498946 11.270512 10.564255 4.858669 3.489125 41 H 10.073081 8.790989 8.116770 2.463867 5.650745 42 H 3.931986 3.305296 2.070163 4.945591 12.132468 43 H 4.146401 2.796414 2.086418 5.126809 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622901 1.516482 0.000000 15 C 4.630623 4.123181 2.682610 1.560804 0.000000 16 C 5.027056 5.057942 3.890939 2.586411 1.481571 17 C 5.719927 5.739298 4.980728 3.820057 2.454232 18 C 6.264857 5.854825 5.294713 4.365453 2.817881 19 C 5.707900 4.908282 4.480902 3.867207 2.423051 20 C 4.784339 3.852762 3.153162 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610929 6.175847 3.881131 2.616073 2.671911 23 C 8.507205 8.406341 6.082082 4.783959 4.869877 24 C 8.797652 8.378421 6.036552 4.829440 4.723450 25 C 10.196742 9.648377 7.315937 6.184777 5.964489 26 C 11.283058 10.873766 8.500379 7.331517 7.180452 27 C 12.574989 12.065366 9.704821 8.582811 8.359091 28 C 12.881906 12.165029 9.877113 8.846305 8.506176 29 C 11.953310 11.092997 8.887890 7.932605 7.518636 30 C 10.588117 9.788318 7.558313 6.561275 6.185698 31 C 14.280932 13.503764 11.239450 10.244348 9.868245 32 H 1.080351 3.137398 4.463938 4.874093 5.393140 33 H 3.152702 1.080370 2.872493 4.071733 4.445089 34 H 5.139148 5.499833 4.171093 2.766626 2.224262 35 H 7.327454 6.902391 6.326132 5.358461 3.800513 36 H 5.940113 4.879569 2.758618 2.181562 2.210479 37 H 9.280029 9.329209 7.023303 5.722690 5.843271 38 H 11.212543 10.991474 8.603243 7.386097 7.349347 39 H 13.428841 13.007555 10.623260 9.478141 9.296626 40 H 12.382192 11.371249 9.270997 8.415030 7.923399 41 H 9.910834 8.973572 6.840972 5.935187 5.483906 42 H 4.145050 2.665472 1.087033 2.177576 2.911832 43 H 3.901757 3.166384 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635702 3.734815 4.063347 3.637683 2.650369 22 C 3.088659 4.138804 4.660413 4.590913 3.875235 23 C 4.716175 5.576345 6.321414 6.624159 6.135256 24 C 4.821168 5.567932 6.005730 6.185698 5.770425 25 C 6.076836 6.648537 6.898351 7.102604 6.836519 26 C 7.141263 7.694919 8.058642 8.378495 8.137102 27 C 8.349518 8.800149 9.030670 9.350240 9.200456 28 C 8.634018 8.990952 8.995840 9.219496 9.150238 29 C 7.788391 8.124751 7.982775 8.086349 8.024973 30 C 6.478104 6.914721 6.868694 6.946216 6.785727 31 C 10.000061 10.285148 10.206730 10.434570 10.433797 32 H 5.545708 6.157785 6.828660 6.428650 5.618138 33 H 5.553926 6.156154 6.029419 4.912709 3.902462 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381911 3.705902 2.727292 37 H 5.538367 6.341828 7.176459 7.585398 7.140464 38 H 7.186207 7.809648 8.357148 8.746044 8.445471 39 H 9.207707 9.656126 9.958753 10.339601 10.193530 40 H 8.290209 8.542297 8.220203 8.237080 8.247888 41 H 5.938096 6.355299 6.159959 6.095708 5.929688 42 H 4.315859 5.255297 5.274303 4.259278 2.957966 43 H 4.670352 5.864532 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507293 1.401414 27 C 7.285576 5.975174 4.404368 3.778524 2.422130 28 C 7.450722 6.306157 5.207660 4.267523 2.792413 29 C 6.488371 5.517931 4.955666 3.765173 2.422315 30 C 5.126475 4.131557 3.774699 2.485959 1.400768 31 C 8.831539 7.726782 6.621471 5.705475 4.230377 32 H 6.297641 7.325576 9.051971 9.463357 10.891980 33 H 5.004932 6.456841 8.791462 8.601506 9.775702 34 H 2.958616 3.054626 4.257741 4.665087 6.008808 35 H 4.881452 5.285985 6.701796 6.299227 7.006566 36 H 1.085500 2.132661 4.487574 3.914678 4.948963 37 H 4.931525 3.482880 1.080120 2.213031 2.945846 38 H 6.298010 4.843442 2.718701 2.735256 2.162815 39 H 8.230952 6.870043 5.065433 4.654237 3.406310 40 H 6.949542 6.155356 5.899276 4.635135 3.406676 41 H 4.469079 3.733137 4.043002 2.677173 2.147306 42 H 2.751394 4.143581 6.477047 6.201656 7.348371 43 H 3.087499 4.117192 6.093031 6.141305 7.420382 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915386 13.234804 13.615357 12.741337 11.366277 33 H 11.059138 12.181244 12.161590 11.016032 9.766784 34 H 6.927150 8.206814 8.663651 7.961047 6.633998 35 H 8.110473 8.966381 8.854967 7.865239 6.878553 36 H 6.272575 7.336765 7.316360 6.227175 4.935545 37 H 2.908943 4.244450 5.283748 5.315028 4.317038 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874156 3.393466 2.147279 1.083375 42 H 8.614917 9.729826 9.748692 8.658126 7.388866 43 H 8.522251 9.738196 9.983076 9.070075 7.753214 31 32 33 34 35 31 C 0.000000 32 H 15.027819 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059778 5.528458 6.130677 0.000000 35 H 9.979565 7.858405 7.020300 4.186049 0.000000 36 H 8.635555 6.863326 4.858877 3.969629 5.129963 37 H 6.625998 9.746441 9.768506 4.952068 7.498997 38 H 4.586306 11.770608 11.274560 6.811198 8.469358 39 H 2.674192 14.048491 13.162295 8.984327 9.874763 40 H 2.674183 13.215469 11.196597 8.583024 8.040599 41 H 4.599892 10.737942 8.881033 6.244679 6.213008 42 H 11.057325 5.194255 2.568147 4.799896 6.247826 43 H 11.345541 4.809566 3.514784 4.755985 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625635 2.241443 0.000000 39 H 8.337761 4.694553 2.459379 0.000000 40 H 6.546593 6.338046 4.959173 4.301958 0.000000 41 H 4.127695 4.792359 4.296570 4.958214 2.482336 42 H 2.485846 7.482592 8.848815 10.700315 8.921425 43 H 3.241826 6.968928 8.558117 10.611131 9.505039 41 42 43 41 H 0.000000 42 H 6.566522 0.000000 43 H 7.118957 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3780592941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000164 -0.000125 0.000083 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3405 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2618 629. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000000073 -0.000001053 2 9 0.000000277 0.000001501 0.000000003 3 9 0.000000320 0.000001310 0.000001017 4 8 0.000000100 0.000000791 -0.000000710 5 1 0.000000061 0.000001273 -0.000001003 6 7 0.000000361 0.000002537 0.000000228 7 7 0.000000163 0.000001924 -0.000000570 8 7 0.000000222 0.000001514 -0.000000093 9 7 -0.000000037 -0.000000671 -0.000000075 10 7 -0.000000477 -0.000003748 0.000000616 11 6 0.000000337 0.000002491 -0.000000397 12 6 0.000000306 0.000002117 0.000000294 13 6 0.000000195 0.000000954 -0.000000033 14 6 -0.000000069 0.000000812 -0.000000117 15 6 0.000000083 0.000000963 0.000000144 16 6 0.000000178 0.000001058 -0.000000155 17 6 0.000000158 0.000001315 0.000000115 18 6 0.000000202 0.000001162 0.000000896 19 6 0.000000197 0.000001336 0.000001167 20 6 0.000000170 0.000000969 0.000000793 21 6 0.000000133 0.000000217 0.000000140 22 6 -0.000000012 -0.000000225 -0.000000325 23 6 -0.000000227 -0.000000929 -0.000000907 24 6 -0.000000189 -0.000001069 -0.000000482 25 6 -0.000000243 -0.000001684 -0.000000166 26 6 -0.000000384 -0.000002050 -0.000000543 27 6 -0.000000364 -0.000002625 -0.000000418 28 6 -0.000000357 -0.000002725 0.000000259 29 6 -0.000000259 -0.000002317 0.000000553 30 6 -0.000000171 -0.000001695 0.000000501 31 6 -0.000000379 -0.000003227 0.000000516 32 1 0.000000336 0.000002812 -0.000000725 33 1 0.000000353 0.000001864 0.000000767 34 1 0.000000090 0.000001020 -0.000000575 35 1 0.000000239 0.000001119 0.000001102 36 1 -0.000000003 0.000000062 0.000000429 37 1 -0.000000268 -0.000001053 -0.000001398 38 1 -0.000000293 -0.000001936 -0.000001054 39 1 -0.000000407 -0.000002889 -0.000000631 40 1 -0.000000305 -0.000002406 0.000001110 41 1 -0.000000191 -0.000001438 0.000000680 42 1 0.000000157 0.000000855 0.000000427 43 1 0.000000062 0.000000781 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003748 RMS 0.000001087 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 0.000000045 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 31 57 58 59 60 109 DE= -9.09D-13 DEPred=-3.25D-11 R= 2.80D-02 Trust test= 2.80D-02 RLast= 4.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00020 0.00181 0.00271 0.00347 0.00783 Eigenvalues --- 0.01129 0.01376 0.01590 0.01652 0.01753 Eigenvalues --- 0.01822 0.01898 0.01913 0.02039 0.02078 Eigenvalues --- 0.02099 0.02149 0.02157 0.02173 0.02193 Eigenvalues --- 0.02206 0.02223 0.02231 0.02296 0.02305 Eigenvalues --- 0.02475 0.02545 0.02574 0.02623 0.02758 Eigenvalues --- 0.02999 0.03231 0.04285 0.05178 0.05709 Eigenvalues --- 0.05745 0.05903 0.06687 0.06753 0.07449 Eigenvalues --- 0.07911 0.08545 0.09107 0.10197 0.12334 Eigenvalues --- 0.13065 0.14221 0.15182 0.15839 0.15946 Eigenvalues --- 0.15999 0.16006 0.16033 0.16052 0.16209 Eigenvalues --- 0.16438 0.17013 0.18172 0.19648 0.20630 Eigenvalues --- 0.21985 0.22163 0.22798 0.22954 0.23764 Eigenvalues --- 0.24000 0.24045 0.24686 0.24832 0.25192 Eigenvalues --- 0.25490 0.26117 0.27754 0.28513 0.29222 Eigenvalues --- 0.29823 0.30130 0.31280 0.32251 0.32600 Eigenvalues --- 0.33266 0.33907 0.34326 0.34798 0.35018 Eigenvalues --- 0.35021 0.35281 0.35360 0.35374 0.35431 Eigenvalues --- 0.35485 0.35636 0.35688 0.35963 0.36039 Eigenvalues --- 0.36220 0.36629 0.38692 0.39978 0.42176 Eigenvalues --- 0.42518 0.43664 0.45826 0.46146 0.46440 Eigenvalues --- 0.46983 0.47222 0.48042 0.49344 0.49729 Eigenvalues --- 0.50309 0.51767 0.52323 0.52811 0.53478 Eigenvalues --- 0.55126 0.55698 0.56664 0.59004 0.60824 Eigenvalues --- 0.64486 0.67071 1.29744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.46968586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20006 0.79994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010633 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 3.29517 -0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 -0.00000 -0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 0.00000 -0.00000 2.78143 R25 2.98058 0.00000 0.00000 -0.00000 0.00000 2.98058 R26 2.54472 0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 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-0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000611 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-1.022061D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645073 5.301663 7.296105 2 9 0 -1.111904 7.922405 3.842285 3 9 0 3.888843 9.620145 3.882915 4 8 0 3.114660 5.624689 4.903601 5 1 0 3.256969 5.387650 3.965557 6 7 0 5.257069 7.456344 0.950455 7 7 0 4.349995 6.052606 2.458235 8 7 0 4.951468 7.088111 3.082328 9 7 0 2.053991 7.542744 8.479279 10 7 0 -0.390162 9.412775 15.447102 11 6 0 4.556512 6.319388 1.181207 12 6 0 5.483787 7.914217 2.169978 13 6 0 4.939317 7.173514 4.534702 14 6 0 3.539405 6.927138 5.063155 15 6 0 2.419410 8.005664 4.927127 16 6 0 1.063408 7.509847 4.594749 17 6 0 0.117145 8.360903 4.154704 18 6 0 0.345930 9.792200 4.256736 19 6 0 1.633646 10.180319 4.202814 20 6 0 2.659065 9.344714 4.365066 21 6 0 3.074994 7.578026 6.296456 22 6 0 2.295464 6.918108 7.364539 23 6 0 1.007592 5.523169 8.871707 24 6 0 1.323183 6.765219 9.351000 25 6 0 0.953166 7.318332 10.667597 26 6 0 0.298641 6.535032 11.627805 27 6 0 -0.050098 7.068839 12.858015 28 6 0 0.258123 8.404349 13.144500 29 6 0 0.915131 9.196514 12.196843 30 6 0 1.258195 8.651992 10.968360 31 6 0 -0.101007 8.962894 14.419958 32 1 0 4.188764 5.671935 0.398438 33 1 0 6.011324 8.818197 2.437791 34 1 0 0.834129 6.459046 4.721709 35 1 0 -0.485264 10.428269 4.555968 36 1 0 3.702288 8.371910 6.689597 37 1 0 0.442923 4.734793 9.347388 38 1 0 0.061657 5.497277 11.420416 39 1 0 -0.556122 6.459206 13.597938 40 1 0 1.151591 10.229628 12.425556 41 1 0 1.766510 9.256061 10.226458 42 1 0 5.325778 8.148527 4.820426 43 1 0 5.584415 6.391643 4.944437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137907 0.000000 3 F 5.944212 5.281235 0.000000 4 O 2.826324 4.926432 4.195810 0.000000 5 H 3.701101 5.052448 4.280199 0.977940 0.000000 6 N 7.612912 7.010257 3.892736 4.855124 4.167821 7 N 5.593344 5.936673 3.869070 2.772901 1.977091 8 N 5.646198 6.167500 2.860298 2.971952 2.557926 9 N 2.567015 5.627499 5.367387 4.193976 5.144442 10 N 9.353191 11.722367 12.332206 11.738773 12.701539 11 C 6.848665 6.463895 4.317407 4.051884 3.210849 12 C 6.916526 6.804396 2.896237 4.281050 3.816590 13 C 4.688413 6.136575 2.741226 2.421635 2.518636 14 C 3.349138 4.910779 2.960973 1.379217 1.911679 15 C 3.677401 3.695130 2.419951 2.480518 2.912064 16 C 3.537194 2.338458 3.597659 2.803007 3.116298 17 C 4.643481 1.341807 3.985633 4.127083 4.328338 18 C 5.575882 2.406904 3.566732 5.045042 5.287627 19 C 5.776666 3.572982 2.345644 4.841309 5.065683 20 C 5.095628 4.064046 1.349329 3.786314 4.021871 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002504 4.686317 2.898315 3.849659 23 C 1.714051 5.961853 7.069291 4.493986 5.398924 24 C 2.543267 6.133080 6.680807 4.928444 5.885595 25 C 3.989067 7.156417 7.742639 6.384680 7.345229 26 C 4.700820 8.032980 9.076938 7.346674 8.293265 27 C 6.077118 9.118080 10.128022 8.681818 9.635294 28 C 6.764172 9.414906 10.021839 9.154165 10.116647 29 C 6.302374 8.690849 8.839900 8.413516 9.367269 30 C 4.985965 7.545238 7.619788 7.027968 7.980619 31 C 8.197725 10.676689 11.286282 10.585140 11.547852 32 H 7.361064 6.709827 5.274456 4.631676 3.697755 33 H 7.418448 7.315424 2.690061 4.966827 4.657166 34 H 2.936781 2.588793 4.475199 2.435172 2.754961 35 H 6.191024 2.679809 4.498764 6.012876 6.305611 36 H 3.745184 5.611211 3.077395 3.329011 4.065035 37 H 2.444232 6.548627 8.099475 5.260926 6.108125 38 H 4.422151 8.042795 9.405281 7.197634 8.111533 39 H 6.774826 9.880415 11.141406 9.474311 10.414925 40 H 7.130193 9.171654 8.991148 9.035426 9.972410 41 H 4.923310 7.128925 6.699059 6.583098 7.508992 42 H 5.270788 6.515492 2.260391 3.356444 3.554323 43 H 4.715592 6.956915 3.798028 2.586421 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614010 6.142406 0.000000 10 N 15.680294 14.229212 13.668384 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412800 12 C 1.322227 2.198674 1.340968 7.190881 14.595580 13 C 3.609402 2.432169 1.454933 4.901136 12.349013 14 C 4.488288 2.864868 2.437931 3.775623 11.377444 15 C 4.916094 3.692834 3.264430 3.600780 10.979232 16 C 5.556126 4.182093 4.193124 4.008980 11.113396 17 C 6.124072 5.111092 5.112794 4.808608 11.352623 18 C 6.364511 5.766429 5.468300 5.080098 11.220967 19 C 5.579164 5.240241 4.671743 5.041989 11.450718 20 C 4.687765 4.163319 3.463060 4.532103 11.494082 21 C 5.775464 4.322554 3.753903 2.410065 9.955297 22 C 7.085286 5.389064 5.041883 1.300433 8.874896 23 C 9.194643 7.251523 7.177751 2.308167 7.766503 24 C 9.301735 7.561721 7.250170 1.377869 6.863495 25 C 10.628522 8.974082 8.577630 2.459860 5.388403 26 C 11.808498 10.036295 9.745762 3.742987 4.831447 27 C 13.042475 11.337943 10.980896 4.881096 3.508996 28 C 13.212982 11.682053 11.180665 5.072651 2.595992 29 C 12.180388 10.794579 10.188806 4.225190 3.509237 30 C 10.852603 9.420099 8.847344 2.838881 4.832701 31 C 14.574161 13.090608 12.553253 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564880 16.168572 33 H 2.153070 3.226286 2.128831 7.333952 14.511193 34 H 5.897403 4.201170 4.476134 4.096560 11.191848 35 H 7.403137 6.850302 6.548764 5.492398 10.938788 36 H 6.016092 4.868585 4.027528 2.570479 9.722419 37 H 10.054418 8.028840 8.069452 3.351677 7.732015 38 H 11.851174 9.950825 9.796158 4.099221 5.634666 39 H 13.955153 12.179010 11.887267 5.847000 3.488628 40 H 12.498960 11.270528 10.564285 4.858680 3.489124 41 H 10.073093 8.791007 8.116807 2.463885 5.650745 42 H 3.931986 3.305296 2.070163 4.945581 12.132458 43 H 4.146400 2.796415 2.086418 5.126796 12.455071 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622902 1.516482 0.000000 15 C 4.630621 4.123183 2.682611 1.560805 0.000000 16 C 5.027051 5.057942 3.890938 2.586410 1.481570 17 C 5.719917 5.739295 4.980726 3.820056 2.454232 18 C 6.264846 5.854822 5.294712 4.365452 2.817881 19 C 5.707893 4.908281 4.480902 3.867207 2.423052 20 C 4.784335 3.852764 3.153162 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610931 6.175848 3.881130 2.616073 2.671913 23 C 8.507208 8.406343 6.082082 4.783960 4.869879 24 C 8.797654 8.378419 6.036544 4.829438 4.723460 25 C 10.196745 9.648375 7.315927 6.184775 5.964503 26 C 11.283058 10.873747 8.500332 7.331502 7.180495 27 C 12.574990 12.065350 9.704780 8.582799 8.359132 28 C 12.881910 12.165029 9.877103 8.846304 8.506194 29 C 11.953316 11.093012 8.887914 7.932615 7.518627 30 C 10.588121 9.788333 7.558341 6.561287 6.185682 31 C 14.280936 13.503764 11.239441 10.244348 9.868264 32 H 1.080351 3.137398 4.463938 4.874093 5.393137 33 H 3.152702 1.080370 2.872493 4.071735 4.445093 34 H 5.139144 5.499834 4.171092 2.766626 2.224262 35 H 7.327443 6.902388 6.326133 5.358462 3.800513 36 H 5.940111 4.879568 2.758617 2.181562 2.210479 37 H 9.280036 9.329215 7.023309 5.722694 5.843270 38 H 11.212537 10.991437 8.603162 7.386068 7.349408 39 H 13.428842 13.007530 10.623198 9.478123 9.296682 40 H 12.382200 11.371277 9.271046 8.415049 7.923372 41 H 9.910839 8.973603 6.841038 5.935211 5.483856 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063350 3.637685 2.650368 22 C 3.088666 4.138813 4.660422 4.590918 3.875236 23 C 4.716183 5.576357 6.321423 6.624164 6.135257 24 C 4.821191 5.567965 6.005762 6.185719 5.770434 25 C 6.076868 6.648584 6.898399 7.102637 6.836535 26 C 7.141360 7.695063 8.058787 8.378595 8.137155 27 C 8.349608 8.800285 9.030810 9.350337 9.200508 28 C 8.634053 8.991007 8.995899 9.219538 9.150260 29 C 7.788367 8.124717 7.982739 8.086324 8.024960 30 C 6.478068 6.914669 6.868639 6.946176 6.785705 31 C 10.000097 10.285204 10.206791 10.434615 10.433821 32 H 5.545701 6.157772 6.828647 6.428641 5.618133 33 H 5.553929 6.156156 6.029422 4.912713 3.902468 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381915 3.705903 2.727289 37 H 5.538367 6.341827 7.176455 7.585395 7.140461 38 H 7.186353 7.809866 8.357361 8.746188 8.445546 39 H 9.207831 9.656315 9.958946 10.339735 10.193601 40 H 8.290147 8.542202 8.220101 8.237008 8.247851 41 H 5.937993 6.355148 6.159795 6.095588 5.929623 42 H 4.315860 5.255297 5.274305 4.259280 2.957968 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100759 4.723292 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450724 6.306157 5.207654 4.267521 2.792412 29 C 6.488380 5.517936 4.955658 3.765172 2.422315 30 C 5.126485 4.131563 3.774691 2.485959 1.400768 31 C 8.831542 7.726782 6.621464 5.705473 4.230375 32 H 6.297640 7.325578 9.051976 9.463361 10.891985 33 H 5.004933 6.456842 8.791463 8.601503 9.775698 34 H 2.958618 3.054635 4.257751 4.665111 6.008838 35 H 4.881457 5.285996 6.701808 6.299266 7.006626 36 H 1.085500 2.132660 4.487573 3.914673 4.948958 37 H 4.931526 3.482881 1.080120 2.213029 2.945840 38 H 6.297990 4.843428 2.718709 2.735252 2.162814 39 H 8.230942 6.870036 5.065434 4.654236 3.406309 40 H 6.949558 6.155364 5.899266 4.635134 3.406676 41 H 4.469099 3.733148 4.042992 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201646 7.348359 43 H 3.087500 4.117191 6.093030 6.141292 7.420363 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915396 13.234815 13.615363 12.741337 11.366276 33 H 11.059112 12.181222 12.161588 11.016052 9.766805 34 H 6.927243 8.206898 8.663683 7.961025 6.633966 35 H 8.110652 8.966556 8.855041 7.865195 6.878487 36 H 6.272545 7.336741 7.316358 6.227196 4.935570 37 H 2.908949 4.244448 5.283735 5.315010 4.317021 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408888 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614864 9.729779 9.748681 8.658153 7.388897 43 H 8.522170 9.738123 9.983056 9.070111 7.753258 31 32 33 34 35 31 C 0.000000 32 H 15.027826 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059810 5.528453 6.130679 0.000000 35 H 9.979643 7.858390 7.020303 4.186048 0.000000 36 H 8.635554 6.863323 4.858877 3.969631 5.129968 37 H 6.625984 9.746448 9.768511 4.952070 7.498993 38 H 4.586307 11.770620 11.274511 6.811342 8.469619 39 H 2.674192 14.048506 13.162260 8.984444 9.875004 40 H 2.674183 13.215467 11.196634 8.582968 8.040471 41 H 4.599892 10.737935 8.881076 6.244589 6.212810 42 H 11.057315 5.194255 2.568148 4.799897 6.247829 43 H 11.345521 4.809566 3.514782 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625583 2.241471 0.000000 39 H 8.337725 4.694557 2.459382 0.000000 40 H 6.546633 6.338024 4.959174 4.301959 0.000000 41 H 4.127753 4.792338 4.296570 4.958215 2.482336 42 H 2.485844 7.482596 8.848727 10.700247 8.921481 43 H 3.241827 6.968936 8.557982 10.611025 9.505115 41 42 43 41 H 0.000000 42 H 6.566598 0.000000 43 H 7.119061 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277561 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3773919174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000159 0.000114 -0.000076 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2338 1821. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000065 -0.000000105 -0.000001047 2 9 0.000000182 0.000001473 -0.000000036 3 9 0.000000178 0.000001289 0.000001035 4 8 0.000000088 0.000000810 -0.000000796 5 1 0.000000077 0.000001264 -0.000000960 6 7 0.000000327 0.000002555 0.000000236 7 7 0.000000188 0.000001853 -0.000000552 8 7 0.000000215 0.000001587 -0.000000100 9 7 -0.000000126 -0.000000702 -0.000000062 10 7 -0.000000468 -0.000003721 0.000000652 11 6 0.000000307 0.000002501 -0.000000428 12 6 0.000000348 0.000002068 0.000000343 13 6 0.000000147 0.000000971 0.000000009 14 6 0.000000003 0.000000845 -0.000000206 15 6 0.000000061 0.000000955 0.000000145 16 6 0.000000167 0.000001055 -0.000000120 17 6 0.000000228 0.000001248 0.000000199 18 6 0.000000225 0.000001234 0.000000848 19 6 0.000000308 0.000001230 0.000001150 20 6 0.000000259 0.000001092 0.000000774 21 6 0.000000095 0.000000250 0.000000159 22 6 -0.000000008 -0.000000249 -0.000000325 23 6 -0.000000155 -0.000000859 -0.000000966 24 6 -0.000000192 -0.000001040 -0.000000410 25 6 -0.000000210 -0.000001625 -0.000000219 26 6 -0.000000330 -0.000002015 -0.000000559 27 6 -0.000000351 -0.000002562 -0.000000386 28 6 -0.000000349 -0.000002683 0.000000266 29 6 -0.000000304 -0.000002365 0.000000667 30 6 -0.000000214 -0.000001810 0.000000438 31 6 -0.000000385 -0.000003290 0.000000433 32 1 0.000000332 0.000002822 -0.000000734 33 1 0.000000321 0.000001864 0.000000766 34 1 0.000000086 0.000001025 -0.000000590 35 1 0.000000214 0.000001157 0.000001128 36 1 0.000000016 0.000000063 0.000000432 37 1 -0.000000252 -0.000001031 -0.000001369 38 1 -0.000000359 -0.000001956 -0.000001066 39 1 -0.000000453 -0.000002885 -0.000000669 40 1 -0.000000249 -0.000002429 0.000001119 41 1 -0.000000145 -0.000001461 0.000000706 42 1 0.000000153 0.000000831 0.000000427 43 1 0.000000091 0.000000746 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 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 31 57 58 59 60 110 DE= -2.82D-11 DEPred=-1.02D-10 R= 2.76D-01 Trust test= 2.76D-01 RLast= 3.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00015 0.00188 0.00272 0.00328 0.00778 Eigenvalues --- 0.01185 0.01375 0.01589 0.01651 0.01754 Eigenvalues --- 0.01814 0.01894 0.01923 0.02036 0.02078 Eigenvalues --- 0.02099 0.02147 0.02158 0.02173 0.02193 Eigenvalues --- 0.02206 0.02231 0.02232 0.02298 0.02305 Eigenvalues --- 0.02481 0.02545 0.02579 0.02623 0.02779 Eigenvalues --- 0.02995 0.03268 0.04324 0.05161 0.05724 Eigenvalues --- 0.05747 0.05946 0.06699 0.06746 0.07456 Eigenvalues --- 0.07894 0.08453 0.09151 0.10350 0.12387 Eigenvalues --- 0.13217 0.14328 0.15199 0.15837 0.15949 Eigenvalues --- 0.15999 0.16006 0.16029 0.16057 0.16210 Eigenvalues --- 0.16462 0.17028 0.18184 0.19691 0.20639 Eigenvalues --- 0.21994 0.22171 0.22820 0.22942 0.23823 Eigenvalues --- 0.24027 0.24060 0.24714 0.24839 0.25181 Eigenvalues --- 0.25556 0.26088 0.27762 0.28710 0.29225 Eigenvalues --- 0.29881 0.30448 0.31300 0.32292 0.32585 Eigenvalues --- 0.33386 0.34134 0.34376 0.34793 0.35007 Eigenvalues --- 0.35047 0.35285 0.35336 0.35379 0.35431 Eigenvalues --- 0.35479 0.35638 0.35687 0.35964 0.36042 Eigenvalues --- 0.36362 0.36619 0.38804 0.40056 0.42186 Eigenvalues --- 0.42520 0.43698 0.45741 0.45946 0.46442 Eigenvalues --- 0.46951 0.47236 0.48161 0.49445 0.49914 Eigenvalues --- 0.50766 0.51738 0.52484 0.52845 0.53484 Eigenvalues --- 0.55050 0.56019 0.56713 0.58979 0.61494 Eigenvalues --- 0.64487 0.67077 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.10340270D-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: 0.83318 0.16682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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-0.00000 0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.328474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645104 5.301651 7.296115 2 9 0 -1.111906 7.922397 3.842307 3 9 0 3.888839 9.620145 3.882915 4 8 0 3.114668 5.624687 4.903601 5 1 0 3.256969 5.387651 3.965555 6 7 0 5.257056 7.456352 0.950448 7 7 0 4.349986 6.052613 2.458229 8 7 0 4.951464 7.088115 3.082321 9 7 0 2.053997 7.542742 8.479279 10 7 0 -0.390186 9.412788 15.447087 11 6 0 4.556497 6.319397 1.181200 12 6 0 5.483781 7.914221 2.169971 13 6 0 4.939320 7.173515 4.534695 14 6 0 3.539411 6.927137 5.063154 15 6 0 2.419413 8.005661 4.927131 16 6 0 1.063410 7.509842 4.594759 17 6 0 0.117144 8.360897 4.154720 18 6 0 0.345928 9.792194 4.256752 19 6 0 1.633642 10.180315 4.202824 20 6 0 2.659063 9.344711 4.365071 21 6 0 3.075004 7.578023 6.296458 22 6 0 2.295479 6.918103 7.364543 23 6 0 1.007618 5.523158 8.871715 24 6 0 1.323194 6.765214 9.351003 25 6 0 0.953169 7.318331 10.667596 26 6 0 0.298617 6.535041 11.627793 27 6 0 -0.050129 7.068851 12.857999 28 6 0 0.258112 8.404356 13.144492 29 6 0 0.915145 9.196511 12.196844 30 6 0 1.258216 8.651986 10.968365 31 6 0 -0.101025 8.962904 14.419946 32 1 0 4.188744 5.671947 0.398432 33 1 0 6.011322 8.818199 2.437783 34 1 0 0.834133 6.459040 4.721720 35 1 0 -0.485266 10.428261 4.555989 36 1 0 3.702297 8.371908 6.689597 37 1 0 0.442957 4.734778 9.347399 38 1 0 0.061613 5.497292 11.420397 39 1 0 -0.556175 6.459226 13.597914 40 1 0 1.151620 10.229620 12.425563 41 1 0 1.766551 9.256047 10.226471 42 1 0 5.325782 8.148528 4.820419 43 1 0 5.584421 6.391644 4.944426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137918 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826322 4.926432 4.195810 0.000000 5 H 3.701099 5.052445 4.280198 0.977940 0.000000 6 N 7.612912 7.010258 3.892734 4.855125 4.167822 7 N 5.593342 5.936668 3.869066 2.772900 1.977092 8 N 5.646196 6.167500 2.860297 2.971952 2.557927 9 N 2.567014 5.627485 5.367385 4.193976 5.144441 10 N 9.353192 11.722331 12.332199 11.738774 12.701537 11 C 6.848664 6.463891 4.317403 4.051884 3.210850 12 C 6.916525 6.804400 2.896237 4.281051 3.816592 13 C 4.688409 6.136575 2.741227 2.421635 2.518638 14 C 3.349137 4.910779 2.960973 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480518 2.912062 16 C 3.537202 2.338458 3.597659 2.803007 3.116295 17 C 4.643491 1.341807 3.985633 4.127083 4.328334 18 C 5.575891 2.406904 3.566732 5.045042 5.287624 19 C 5.776672 3.572982 2.345644 4.841309 5.065681 20 C 5.095633 4.064046 1.349328 3.786314 4.021870 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002501 4.686317 2.898315 3.849658 23 C 1.714051 5.961852 7.069291 4.493985 5.398922 24 C 2.543267 6.133067 6.680805 4.928444 5.885594 25 C 3.989067 7.156395 7.742636 6.384681 7.345228 26 C 4.700821 8.032940 9.076933 7.346676 8.293265 27 C 6.077118 9.118038 10.128016 8.681820 9.635294 28 C 6.764173 9.414875 10.021833 9.154166 10.116646 29 C 6.302375 8.690834 8.839895 8.413515 9.367267 30 C 4.985965 7.545229 7.619785 7.027967 7.980617 31 C 8.197726 10.676656 11.286275 10.585140 11.547851 32 H 7.361064 6.709820 5.274451 4.631676 3.697755 33 H 7.418448 7.315431 2.690066 4.966829 4.657168 34 H 2.936789 2.588793 4.475199 2.435172 2.754958 35 H 6.191034 2.679809 4.498764 6.012876 6.305608 36 H 3.745182 5.611209 3.077395 3.329011 4.065036 37 H 2.444232 6.548630 8.099475 5.260924 6.108122 38 H 4.422151 8.042744 9.405276 7.197639 8.111535 39 H 6.774827 9.880363 11.141399 9.474314 10.414926 40 H 7.130193 9.171647 8.991144 9.035424 9.972407 41 H 4.923310 7.128932 6.699058 6.583095 7.508988 42 H 5.270785 6.515493 2.260392 3.356444 3.554324 43 H 4.715585 6.956915 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142407 0.000000 10 N 15.680291 14.229211 13.668386 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412796 12 C 1.322227 2.198675 1.340968 7.190882 14.595582 13 C 3.609401 2.432169 1.454933 4.901139 12.349019 14 C 4.488288 2.864867 2.437931 3.775624 11.377445 15 C 4.916093 3.692829 3.264429 3.600775 10.979222 16 C 5.556125 4.182088 4.193123 4.008970 11.113378 17 C 6.124071 5.111086 5.112793 4.808596 11.352595 18 C 6.364510 5.766423 5.468299 5.080086 11.220936 19 C 5.579163 5.240235 4.671742 5.041980 11.450695 20 C 4.687763 4.163314 3.463059 4.532098 11.494070 21 C 5.775463 4.322552 3.753903 2.410065 9.955296 22 C 7.085285 5.389062 5.041883 1.300433 8.874896 23 C 9.194642 7.251521 7.177750 2.308167 7.766504 24 C 9.301734 7.561719 7.250171 1.377869 6.863495 25 C 10.628521 8.974080 8.577631 2.459860 5.388403 26 C 11.808498 10.036296 9.745767 3.742988 4.831447 27 C 13.042475 11.337944 10.980901 4.881097 3.508996 28 C 13.212980 11.682052 11.180667 5.072651 2.595991 29 C 12.180385 10.794575 10.188804 4.225189 3.509237 30 C 10.852600 9.420096 8.847342 2.838879 4.832701 31 C 14.574159 13.090606 12.553255 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168566 33 H 2.153070 3.226287 2.128831 7.333955 14.511197 34 H 5.897404 4.201166 4.476134 4.096551 11.191831 35 H 7.403136 6.850296 6.548763 5.492384 10.938749 36 H 6.016091 4.868584 4.027528 2.570481 9.722422 37 H 10.054417 8.028837 8.069450 3.351677 7.732017 38 H 11.851176 9.950828 9.796166 4.099223 5.634666 39 H 13.955154 12.179012 11.887274 5.847001 3.488627 40 H 12.498956 11.270523 10.564282 4.858678 3.489124 41 H 10.073089 8.791002 8.116802 2.463882 5.650745 42 H 3.931985 3.305296 2.070163 4.945585 12.132465 43 H 4.146400 2.796417 2.086419 5.126803 12.455084 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622903 1.516482 0.000000 15 C 4.630617 4.123184 2.682611 1.560805 0.000000 16 C 5.027047 5.057944 3.890938 2.586410 1.481570 17 C 5.719912 5.739297 4.980726 3.820056 2.454232 18 C 6.264841 5.854824 5.294712 4.365452 2.817881 19 C 5.707888 4.908283 4.480903 3.867207 2.423052 20 C 4.784330 3.852765 3.153163 2.665896 1.471870 21 C 5.472186 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671912 23 C 8.507207 8.406343 6.082081 4.783959 4.869880 24 C 8.797652 8.378420 6.036547 4.829439 4.723456 25 C 10.196742 9.648376 7.315931 6.184775 5.964497 26 C 11.283056 10.873751 8.500342 7.331505 7.180485 27 C 12.574988 12.065354 9.704790 8.582801 8.359121 28 C 12.881906 12.165030 9.877109 8.846305 8.506185 29 C 11.953311 11.093011 8.887915 7.932614 7.518622 30 C 10.588118 9.788332 7.558341 6.561285 6.185679 31 C 14.280933 13.503766 11.239447 10.244348 9.868255 32 H 1.080351 3.137398 4.463938 4.874092 5.393132 33 H 3.152702 1.080370 2.872493 4.071737 4.445097 34 H 5.139141 5.499836 4.171092 2.766626 2.224262 35 H 7.327437 6.902391 6.326132 5.358461 3.800513 36 H 5.940109 4.879568 2.758618 2.181562 2.210478 37 H 9.280034 9.329214 7.023307 5.722693 5.843271 38 H 11.212538 10.991444 8.603176 7.386073 7.349397 39 H 13.428840 13.007535 10.623211 9.478127 9.296669 40 H 12.382195 11.371274 9.271044 8.415046 7.923369 41 H 9.910834 8.973599 6.841032 5.935208 5.483857 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063349 3.637685 2.650368 22 C 3.088664 4.138811 4.660420 4.590917 3.875236 23 C 4.716183 5.576357 6.321423 6.624165 6.135258 24 C 4.821184 5.567954 6.005751 6.185712 5.770430 25 C 6.076856 6.648567 6.898381 7.102624 6.836528 26 C 7.141338 7.695031 8.058755 8.378572 8.137142 27 C 8.349586 8.800252 9.030776 9.350313 9.200494 28 C 8.634036 8.990982 8.995873 9.219519 9.150249 29 C 7.788359 8.124705 7.982726 8.086313 8.024954 30 C 6.478063 6.914662 6.868631 6.946170 6.785701 31 C 10.000080 10.285178 10.206762 10.434593 10.433809 32 H 5.545695 6.157765 6.828639 6.428634 5.618127 33 H 5.553934 6.156162 6.029428 4.912720 3.902473 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381913 3.705902 2.727289 37 H 5.538369 6.341830 7.176459 7.585397 7.140462 38 H 7.186327 7.809827 8.357322 8.746162 8.445532 39 H 9.207804 9.656274 9.958905 10.339706 10.193585 40 H 8.290143 8.542197 8.220095 8.237003 8.247847 41 H 5.937997 6.355155 6.159802 6.095593 5.929624 42 H 4.315861 5.255298 5.274306 4.259281 2.957969 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100760 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975171 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488379 5.517935 4.955659 3.765172 2.422315 30 C 5.126484 4.131562 3.774692 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230376 32 H 6.297638 7.325576 9.051974 9.463357 10.891981 33 H 5.004935 6.456843 8.791464 8.601506 9.775702 34 H 2.958618 3.054632 4.257750 4.665102 6.008826 35 H 4.881455 5.285993 6.701808 6.299253 7.006604 36 H 1.085500 2.132660 4.487573 3.914675 4.948960 37 H 4.931526 3.482881 1.080120 2.213030 2.945841 38 H 6.297993 4.843430 2.718708 2.735253 2.162814 39 H 8.230944 6.870037 5.065434 4.654236 3.406310 40 H 6.949555 6.155363 5.899267 4.635134 3.406676 41 H 4.469096 3.733146 4.042994 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201649 7.348364 43 H 3.087500 4.117191 6.093028 6.141297 7.420372 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915392 13.234810 13.615358 12.741332 11.366271 33 H 11.059119 12.181228 12.161592 11.016053 9.766805 34 H 6.927221 8.206877 8.663667 7.961017 6.633960 35 H 8.110613 8.966513 8.855009 7.865178 6.878477 36 H 6.272551 7.336746 7.316360 6.227195 4.935568 37 H 2.908948 4.244448 5.283737 5.315013 4.317024 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614875 9.729790 9.748688 8.658154 7.388897 43 H 8.522188 9.738141 9.983068 9.070115 7.753260 31 32 33 34 35 31 C 0.000000 32 H 15.027820 0.000000 33 H 13.451913 4.168890 0.000000 34 H 10.059793 5.528449 6.130684 0.000000 35 H 9.979607 7.858382 7.020310 4.186048 0.000000 36 H 8.635556 6.863321 4.858878 3.969631 5.129966 37 H 6.625986 9.746447 9.768511 4.952071 7.498997 38 H 4.586307 11.770617 11.274521 6.811316 8.469571 39 H 2.674192 14.048501 13.162268 8.984418 9.874952 40 H 2.674183 13.215461 11.196632 8.582964 8.040463 41 H 4.599892 10.737930 8.881073 6.244592 6.212819 42 H 11.057322 5.194254 2.568147 4.799897 6.247830 43 H 11.345534 4.809568 3.514780 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625592 2.241466 0.000000 39 H 8.337733 4.694556 2.459382 0.000000 40 H 6.546630 6.338027 4.959174 4.301958 0.000000 41 H 4.127747 4.792342 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848742 10.700261 8.921479 43 H 3.241829 6.968933 8.558006 10.611048 9.505114 41 42 43 41 H 0.000000 42 H 6.566591 0.000000 43 H 7.119054 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277565 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3778497510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000035 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3291 2644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2721 1267. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000000219 -0.000001024 2 9 0.000000201 0.000001469 -0.000000071 3 9 0.000000294 0.000001294 0.000000981 4 8 0.000000066 0.000000873 -0.000000848 5 1 0.000000118 0.000001281 -0.000000892 6 7 0.000000344 0.000002499 0.000000047 7 7 0.000000258 0.000001961 -0.000000547 8 7 0.000000208 0.000001609 0.000000084 9 7 -0.000000083 -0.000000649 0.000000073 10 7 -0.000000439 -0.000003739 0.000000628 11 6 0.000000338 0.000002506 -0.000000489 12 6 0.000000251 0.000001950 0.000000317 13 6 0.000000104 0.000000965 -0.000000019 14 6 0.000000117 0.000000865 -0.000000199 15 6 0.000000198 0.000000785 0.000000194 16 6 0.000000181 0.000001054 -0.000000055 17 6 0.000000103 0.000001312 0.000000225 18 6 0.000000321 0.000001349 0.000000871 19 6 0.000000141 0.000001151 0.000001108 20 6 0.000000179 0.000001147 0.000000879 21 6 0.000000071 0.000000246 -0.000000030 22 6 -0.000000092 -0.000000187 -0.000000302 23 6 -0.000000217 -0.000000848 -0.000001015 24 6 -0.000000146 -0.000001065 -0.000000451 25 6 -0.000000274 -0.000001649 -0.000000150 26 6 -0.000000291 -0.000002059 -0.000000631 27 6 -0.000000401 -0.000002703 -0.000000397 28 6 -0.000000348 -0.000002755 0.000000215 29 6 -0.000000214 -0.000002214 0.000000549 30 6 -0.000000208 -0.000001810 0.000000364 31 6 -0.000000473 -0.000003191 0.000000664 32 1 0.000000337 0.000002842 -0.000000717 33 1 0.000000316 0.000001891 0.000000804 34 1 0.000000092 0.000001001 -0.000000583 35 1 0.000000243 0.000001106 0.000001086 36 1 0.000000044 0.000000029 0.000000447 37 1 -0.000000230 -0.000001021 -0.000001393 38 1 -0.000000313 -0.000001909 -0.000001038 39 1 -0.000000427 -0.000002896 -0.000000637 40 1 -0.000000263 -0.000002404 0.000001124 41 1 -0.000000163 -0.000001455 0.000000717 42 1 0.000000138 0.000000813 0.000000443 43 1 0.000000073 0.000000775 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001088 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 0.000000033 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 31 57 58 59 60 111 DE= 5.00D-12 DEPred=-4.33D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00019 0.00183 0.00278 0.00353 0.00783 Eigenvalues --- 0.01169 0.01369 0.01591 0.01653 0.01755 Eigenvalues --- 0.01822 0.01896 0.01919 0.02039 0.02079 Eigenvalues --- 0.02099 0.02150 0.02158 0.02173 0.02193 Eigenvalues --- 0.02206 0.02223 0.02233 0.02298 0.02307 Eigenvalues --- 0.02479 0.02546 0.02580 0.02621 0.02760 Eigenvalues --- 0.03004 0.03258 0.04301 0.05191 0.05705 Eigenvalues --- 0.05742 0.05906 0.06691 0.06753 0.07458 Eigenvalues --- 0.07917 0.08533 0.09118 0.10270 0.12361 Eigenvalues --- 0.13096 0.14339 0.15175 0.15844 0.15951 Eigenvalues --- 0.16000 0.16006 0.16033 0.16059 0.16210 Eigenvalues --- 0.16451 0.17010 0.18181 0.19705 0.20631 Eigenvalues --- 0.21986 0.22190 0.22796 0.22979 0.23781 Eigenvalues --- 0.24007 0.24055 0.24697 0.24840 0.25197 Eigenvalues --- 0.25515 0.26120 0.27772 0.28691 0.29238 Eigenvalues --- 0.29903 0.30374 0.31482 0.32263 0.32641 Eigenvalues --- 0.33484 0.34033 0.34331 0.34800 0.35020 Eigenvalues --- 0.35033 0.35282 0.35361 0.35382 0.35431 Eigenvalues --- 0.35486 0.35639 0.35692 0.35967 0.36046 Eigenvalues --- 0.36320 0.36720 0.38712 0.40020 0.42194 Eigenvalues --- 0.42520 0.43754 0.45832 0.46140 0.46436 Eigenvalues --- 0.46861 0.47135 0.48052 0.49439 0.49635 Eigenvalues --- 0.50337 0.51778 0.52333 0.52839 0.53405 Eigenvalues --- 0.55058 0.55622 0.56681 0.59028 0.60938 Eigenvalues --- 0.64521 0.67300 1.29794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.69070699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23405 0.76595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 -0.00000 0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.789025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645088 5.301656 7.296110 2 9 0 -1.111904 7.922407 3.842297 3 9 0 3.888845 9.620144 3.882916 4 8 0 3.114662 5.624688 4.903600 5 1 0 3.256966 5.387651 3.965555 6 7 0 5.257062 7.456347 0.950452 7 7 0 4.349988 6.052609 2.458231 8 7 0 4.951465 7.088111 3.082324 9 7 0 2.053994 7.542743 8.479279 10 7 0 -0.390177 9.412782 15.447093 11 6 0 4.556502 6.319393 1.181202 12 6 0 5.483785 7.914217 2.169975 13 6 0 4.939318 7.173512 4.534698 14 6 0 3.539408 6.927136 5.063155 15 6 0 2.419412 8.005663 4.927130 16 6 0 1.063409 7.509847 4.594754 17 6 0 0.117146 8.360904 4.154713 18 6 0 0.345933 9.792201 4.256746 19 6 0 1.633648 10.180319 4.202821 20 6 0 2.659067 9.344713 4.365070 21 6 0 3.075000 7.578023 6.296457 22 6 0 2.295472 6.918105 7.364541 23 6 0 1.007605 5.523163 8.871711 24 6 0 1.323188 6.765216 9.351001 25 6 0 0.953167 7.318331 10.667596 26 6 0 0.298638 6.535034 11.627803 27 6 0 -0.050105 7.068842 12.858010 28 6 0 0.258116 8.404352 13.144495 29 6 0 0.915128 9.196516 12.196839 30 6 0 1.258196 8.651992 10.968358 31 6 0 -0.101018 8.962899 14.419951 32 1 0 4.188750 5.671943 0.398434 33 1 0 6.011327 8.818194 2.437788 34 1 0 0.834130 6.459046 4.721714 35 1 0 -0.485260 10.428270 4.555981 36 1 0 3.702294 8.371907 6.689598 37 1 0 0.442939 4.734786 9.347393 38 1 0 0.061653 5.497279 11.420413 39 1 0 -0.556133 6.459210 13.597932 40 1 0 1.151587 10.229630 12.425552 41 1 0 1.766513 9.256059 10.226457 42 1 0 5.325782 8.148524 4.820423 43 1 0 5.584417 6.391639 4.944431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137914 0.000000 3 F 5.944213 5.281235 0.000000 4 O 2.826322 4.926432 4.195810 0.000000 5 H 3.701100 5.052446 4.280198 0.977940 0.000000 6 N 7.612912 7.010258 3.892735 4.855125 4.167822 7 N 5.593343 5.936670 3.869067 2.772900 1.977092 8 N 5.646197 6.167500 2.860297 2.971952 2.557927 9 N 2.567014 5.627491 5.367386 4.193976 5.144441 10 N 9.353191 11.722346 12.332203 11.738773 12.701538 11 C 6.848665 6.463892 4.317404 4.051884 3.210850 12 C 6.916525 6.804399 2.896237 4.281051 3.816591 13 C 4.688410 6.136575 2.741227 2.421635 2.518637 14 C 3.349137 4.910779 2.960973 1.379217 1.911679 15 C 3.677403 3.695130 2.419951 2.480518 2.912063 16 C 3.537199 2.338458 3.597659 2.803007 3.116296 17 C 4.643488 1.341807 3.985633 4.127083 4.328335 18 C 5.575888 2.406904 3.566732 5.045042 5.287624 19 C 5.776670 3.572982 2.345644 4.841309 5.065681 20 C 5.095631 4.064046 1.349328 3.786314 4.021870 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002502 4.686317 2.898315 3.849658 23 C 1.714051 5.961853 7.069291 4.493985 5.398922 24 C 2.543267 6.133073 6.680806 4.928444 5.885594 25 C 3.989067 7.156405 7.742637 6.384680 7.345228 26 C 4.700820 8.032965 9.076936 7.346674 8.293265 27 C 6.077118 9.118063 10.128020 8.681818 9.635294 28 C 6.764172 9.414887 10.021836 9.154165 10.116647 29 C 6.302374 8.690833 8.839897 8.413515 9.367268 30 C 4.985965 7.545224 7.619785 7.027968 7.980618 31 C 8.197725 10.676669 11.286279 10.585140 11.547851 32 H 7.361064 6.709822 5.274452 4.631676 3.697755 33 H 7.418448 7.315429 2.690065 4.966828 4.657167 34 H 2.936786 2.588793 4.475199 2.435172 2.754959 35 H 6.191030 2.679809 4.498764 6.012876 6.305609 36 H 3.745183 5.611210 3.077395 3.329011 4.065036 37 H 2.444232 6.548629 8.099475 5.260925 6.108123 38 H 4.422151 8.042781 9.405280 7.197635 8.111533 39 H 6.774827 9.880397 11.141404 9.474311 10.414925 40 H 7.130193 9.171637 8.991145 9.035426 9.972409 41 H 4.923310 7.128913 6.699057 6.583097 7.508990 42 H 5.270786 6.515493 2.260392 3.356444 3.554324 43 H 4.715588 6.956915 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142406 0.000000 10 N 15.680292 14.229212 13.668385 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412797 12 C 1.322227 2.198675 1.340968 7.190882 14.595582 13 C 3.609402 2.432169 1.454933 4.901138 12.349017 14 C 4.488288 2.864867 2.437931 3.775624 11.377445 15 C 4.916093 3.692831 3.264430 3.600777 10.979226 16 C 5.556125 4.182090 4.193124 4.008974 11.113385 17 C 6.124071 5.111088 5.112794 4.808601 11.352607 18 C 6.364510 5.766425 5.468299 5.080091 11.220949 19 C 5.579163 5.240237 4.671742 5.041983 11.450705 20 C 4.687763 4.163315 3.463059 4.532100 11.494075 21 C 5.775463 4.322552 3.753903 2.410065 9.955297 22 C 7.085285 5.389063 5.041883 1.300433 8.874896 23 C 9.194642 7.251522 7.177750 2.308167 7.766503 24 C 9.301734 7.561720 7.250170 1.377869 6.863495 25 C 10.628521 8.974081 8.577630 2.459860 5.388403 26 C 11.808498 10.036295 9.745763 3.742987 4.831447 27 C 13.042474 11.337943 10.980898 4.881096 3.508996 28 C 13.212981 11.682052 11.180666 5.072651 2.595992 29 C 12.180386 10.794577 10.188806 4.225190 3.509237 30 C 10.852601 9.420097 8.847344 2.838881 4.832701 31 C 14.574160 13.090607 12.553255 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564878 16.168568 33 H 2.153070 3.226287 2.128831 7.333954 14.511196 34 H 5.897403 4.201167 4.476134 4.096555 11.191838 35 H 7.403137 6.850298 6.548764 5.492390 10.938765 36 H 6.016091 4.868584 4.027528 2.570480 9.722421 37 H 10.054417 8.028838 8.069451 3.351677 7.732016 38 H 11.851174 9.950825 9.796160 4.099222 5.634666 39 H 13.955153 12.179010 11.887269 5.847000 3.488628 40 H 12.498958 11.270526 10.564285 4.858680 3.489124 41 H 10.073091 8.791005 8.116807 2.463885 5.650745 42 H 3.931985 3.305296 2.070163 4.945584 12.132463 43 H 4.146400 2.796416 2.086418 5.126800 12.455079 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630618 4.123184 2.682611 1.560805 0.000000 16 C 5.027048 5.057943 3.890938 2.586410 1.481570 17 C 5.719913 5.739297 4.980726 3.820056 2.454232 18 C 6.264843 5.854824 5.294713 4.365452 2.817881 19 C 5.707889 4.908283 4.480902 3.867207 2.423051 20 C 4.784332 3.852764 3.153163 2.665895 1.471870 21 C 5.472187 4.789899 2.596749 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671913 23 C 8.507208 8.406343 6.082081 4.783960 4.869880 24 C 8.797653 8.378419 6.036545 4.829438 4.723458 25 C 10.196743 9.648376 7.315929 6.184775 5.964500 26 C 11.283056 10.873748 8.500335 7.331503 7.180491 27 C 12.574989 12.065351 9.704784 8.582800 8.359128 28 C 12.881908 12.165030 9.877106 8.846305 8.506189 29 C 11.953313 11.093012 8.887916 7.932615 7.518622 30 C 10.588119 9.788333 7.558343 6.561287 6.185678 31 C 14.280934 13.503765 11.239445 10.244348 9.868259 32 H 1.080351 3.137398 4.463938 4.874092 5.393133 33 H 3.152702 1.080370 2.872493 4.071736 4.445096 34 H 5.139142 5.499835 4.171092 2.766626 2.224262 35 H 7.327439 6.902390 6.326132 5.358461 3.800513 36 H 5.940110 4.879568 2.758618 2.181562 2.210478 37 H 9.280035 9.329215 7.023307 5.722693 5.843271 38 H 11.212537 10.991439 8.603165 7.386069 7.349405 39 H 13.428841 13.007531 10.623202 9.478124 9.296677 40 H 12.382197 11.371277 9.271049 8.415049 7.923367 41 H 9.910836 8.973603 6.841039 5.935211 5.483853 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901758 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063350 3.637685 2.650368 22 C 3.088665 4.138812 4.660421 4.590917 3.875236 23 C 4.716184 5.576358 6.321424 6.624165 6.135258 24 C 4.821187 5.567960 6.005756 6.185715 5.770432 25 C 6.076861 6.648574 6.898389 7.102630 6.836531 26 C 7.141352 7.695051 8.058775 8.378586 8.137150 27 C 8.349599 8.800272 9.030796 9.350327 9.200502 28 C 8.634043 8.990992 8.995884 9.219527 9.150254 29 C 7.788359 8.124704 7.982725 8.086313 8.024954 30 C 6.478060 6.914658 6.868627 6.946168 6.785700 31 C 10.000087 10.285189 10.206774 10.434602 10.433815 32 H 5.545697 6.157768 6.828641 6.428636 5.618129 33 H 5.553932 6.156160 6.029427 4.912718 3.902471 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381913 3.705902 2.727289 37 H 5.538368 6.341829 7.176458 7.585396 7.140462 38 H 7.186346 7.809855 8.357350 8.746181 8.445542 39 H 9.207821 9.656301 9.958932 10.339725 10.193596 40 H 8.290138 8.542189 8.220086 8.236997 8.247845 41 H 5.937987 6.355139 6.159785 6.095580 5.929618 42 H 4.315860 5.255298 5.274306 4.259281 2.957969 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100759 4.723292 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207654 4.267522 2.792412 29 C 6.488380 5.517935 4.955658 3.765172 2.422315 30 C 5.126485 4.131562 3.774691 2.485959 1.400768 31 C 8.831542 7.726782 6.621464 5.705473 4.230375 32 H 6.297639 7.325576 9.051975 9.463359 10.891983 33 H 5.004935 6.456843 8.791464 8.601505 9.775700 34 H 2.958618 3.054633 4.257751 4.665106 6.008831 35 H 4.881456 5.285994 6.701809 6.299259 7.006613 36 H 1.085500 2.132660 4.487573 3.914674 4.948959 37 H 4.931526 3.482881 1.080120 2.213029 2.945840 38 H 6.297991 4.843428 2.718709 2.735252 2.162814 39 H 8.230942 6.870037 5.065434 4.654236 3.406310 40 H 6.949557 6.155364 5.899266 4.635134 3.406676 41 H 4.469098 3.733148 4.042993 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201648 7.348361 43 H 3.087500 4.117191 6.093028 6.141294 7.420368 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915394 13.234812 13.615360 12.741333 11.366272 33 H 11.059114 12.181224 12.161590 11.016054 9.766807 34 H 6.927235 8.206889 8.663674 7.961017 6.633958 35 H 8.110638 8.966538 8.855022 7.865177 6.878472 36 H 6.272547 7.336743 7.316360 6.227197 4.935571 37 H 2.908948 4.244448 5.283735 5.315010 4.317021 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614868 9.729783 9.748685 8.658156 7.388900 43 H 8.522176 9.738130 9.983063 9.070117 7.753263 31 32 33 34 35 31 C 0.000000 32 H 15.027822 0.000000 33 H 13.451912 4.168890 0.000000 34 H 10.059800 5.528450 6.130683 0.000000 35 H 9.979622 7.858385 7.020308 4.186048 0.000000 36 H 8.635556 6.863322 4.858877 3.969631 5.129967 37 H 6.625985 9.746447 9.768511 4.952071 7.498996 38 H 4.586307 11.770619 11.274514 6.811335 8.469605 39 H 2.674192 14.048504 13.162263 8.984435 9.874985 40 H 2.674183 13.215462 11.196636 8.582960 8.040452 41 H 4.599892 10.737931 8.881077 6.244583 6.212798 42 H 11.057319 5.194255 2.568147 4.799897 6.247830 43 H 11.345529 4.809567 3.514781 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625585 2.241470 0.000000 39 H 8.337728 4.694557 2.459382 0.000000 40 H 6.546634 6.338024 4.959174 4.301959 0.000000 41 H 4.127753 4.792339 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848731 10.700251 8.921485 43 H 3.241829 6.968934 8.557988 10.611032 9.505121 41 42 43 41 H 0.000000 42 H 6.566600 0.000000 43 H 7.119065 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277564 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3776680997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000023 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2386 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2835 2683. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000000161 -0.000001049 2 9 0.000000232 0.000001480 -0.000000045 3 9 0.000000239 0.000001283 0.000001011 4 8 0.000000066 0.000000842 -0.000000837 5 1 0.000000107 0.000001295 -0.000000886 6 7 0.000000370 0.000002569 0.000000115 7 7 0.000000234 0.000001938 -0.000000554 8 7 0.000000225 0.000001619 -0.000000067 9 7 -0.000000095 -0.000000696 -0.000000053 10 7 -0.000000464 -0.000003718 0.000000656 11 6 0.000000296 0.000002455 -0.000000418 12 6 0.000000281 0.000001985 0.000000363 13 6 0.000000153 0.000000972 -0.000000041 14 6 0.000000092 0.000000763 -0.000000214 15 6 0.000000162 0.000000889 0.000000179 16 6 0.000000090 0.000001085 -0.000000116 17 6 0.000000166 0.000001308 0.000000229 18 6 0.000000247 0.000001222 0.000000879 19 6 0.000000219 0.000001211 0.000001121 20 6 0.000000230 0.000001144 0.000000823 21 6 0.000000025 0.000000236 0.000000088 22 6 -0.000000068 -0.000000190 -0.000000279 23 6 -0.000000191 -0.000000848 -0.000000990 24 6 -0.000000171 -0.000001054 -0.000000419 25 6 -0.000000228 -0.000001624 -0.000000211 26 6 -0.000000338 -0.000002060 -0.000000583 27 6 -0.000000398 -0.000002557 -0.000000347 28 6 -0.000000354 -0.000002719 0.000000250 29 6 -0.000000263 -0.000002314 0.000000652 30 6 -0.000000195 -0.000001778 0.000000423 31 6 -0.000000405 -0.000003283 0.000000469 32 1 0.000000327 0.000002838 -0.000000736 33 1 0.000000308 0.000001861 0.000000783 34 1 0.000000098 0.000000999 -0.000000579 35 1 0.000000243 0.000001125 0.000001095 36 1 0.000000048 0.000000046 0.000000439 37 1 -0.000000241 -0.000001037 -0.000001377 38 1 -0.000000343 -0.000001940 -0.000001062 39 1 -0.000000445 -0.000002891 -0.000000675 40 1 -0.000000244 -0.000002430 0.000001115 41 1 -0.000000139 -0.000001465 0.000000719 42 1 0.000000144 0.000000834 0.000000447 43 1 0.000000072 0.000000767 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000013 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 31 57 58 59 60 112 DE= -3.27D-11 DEPred=-9.79D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00190 0.00274 0.00322 0.00780 Eigenvalues --- 0.01195 0.01374 0.01589 0.01653 0.01755 Eigenvalues --- 0.01813 0.01892 0.01925 0.02036 0.02080 Eigenvalues --- 0.02099 0.02146 0.02157 0.02173 0.02193 Eigenvalues --- 0.02206 0.02233 0.02236 0.02301 0.02303 Eigenvalues --- 0.02483 0.02547 0.02583 0.02622 0.02782 Eigenvalues --- 0.02999 0.03279 0.04338 0.05152 0.05718 Eigenvalues --- 0.05745 0.05939 0.06702 0.06741 0.07462 Eigenvalues --- 0.07871 0.08448 0.09153 0.10357 0.12356 Eigenvalues --- 0.13216 0.14252 0.15201 0.15851 0.15947 Eigenvalues --- 0.16001 0.16006 0.16028 0.16065 0.16211 Eigenvalues --- 0.16467 0.17037 0.18189 0.19663 0.20639 Eigenvalues --- 0.21998 0.22159 0.22827 0.22926 0.23813 Eigenvalues --- 0.24030 0.24059 0.24721 0.24846 0.25175 Eigenvalues --- 0.25559 0.26082 0.27762 0.28701 0.29222 Eigenvalues --- 0.29861 0.30411 0.31407 0.32265 0.32589 Eigenvalues --- 0.33404 0.34176 0.34405 0.34773 0.35006 Eigenvalues --- 0.35050 0.35287 0.35334 0.35381 0.35432 Eigenvalues --- 0.35480 0.35640 0.35683 0.35963 0.36050 Eigenvalues --- 0.36373 0.36646 0.38859 0.40080 0.42204 Eigenvalues --- 0.42521 0.43846 0.45567 0.45859 0.46438 Eigenvalues --- 0.46868 0.47196 0.48175 0.49482 0.49900 Eigenvalues --- 0.50878 0.51782 0.52544 0.52860 0.53494 Eigenvalues --- 0.55016 0.56090 0.56752 0.58989 0.61630 Eigenvalues --- 0.64505 0.67087 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.86017839D-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: 0.68101 0.31899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 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0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 0.00000 -0.00000 0.00040 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 0.000005 0.000004 NO Predicted change in Energy=-1.603459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645088 5.301656 7.296110 2 9 0 -1.111905 7.922402 3.842297 3 9 0 3.888841 9.620145 3.882914 4 8 0 3.114664 5.624688 4.903600 5 1 0 3.256969 5.387651 3.965555 6 7 0 5.257063 7.456348 0.950452 7 7 0 4.349991 6.052609 2.458232 8 7 0 4.951466 7.088113 3.082324 9 7 0 2.053993 7.542743 8.479279 10 7 0 -0.390174 9.412782 15.447094 11 6 0 4.556504 6.319393 1.181203 12 6 0 5.483784 7.914219 2.169974 13 6 0 4.939318 7.173514 4.534698 14 6 0 3.539408 6.927137 5.063155 15 6 0 2.419412 8.005662 4.927129 16 6 0 1.063409 7.509845 4.594754 17 6 0 0.117145 8.360900 4.154713 18 6 0 0.345929 9.792198 4.256746 19 6 0 1.633644 10.180317 4.202820 20 6 0 2.659064 9.344713 4.365069 21 6 0 3.074999 7.578024 6.296457 22 6 0 2.295471 6.918105 7.364541 23 6 0 1.007605 5.523163 8.871711 24 6 0 1.323188 6.765216 9.351001 25 6 0 0.953167 7.318331 10.667596 26 6 0 0.298630 6.535037 11.627799 27 6 0 -0.050113 7.068845 12.858007 28 6 0 0.258117 8.404353 13.144495 29 6 0 0.915137 9.196513 12.196842 30 6 0 1.258204 8.651989 10.968362 31 6 0 -0.101016 8.962900 14.419952 32 1 0 4.188754 5.671941 0.398435 33 1 0 6.011324 8.818198 2.437787 34 1 0 0.834131 6.459043 4.721714 35 1 0 -0.485264 10.428265 4.555981 36 1 0 3.702293 8.371909 6.689597 37 1 0 0.442940 4.734786 9.347393 38 1 0 0.061636 5.497284 11.420407 39 1 0 -0.556147 6.459215 13.597927 40 1 0 1.151603 10.229625 12.425558 41 1 0 1.766528 9.256054 10.226463 42 1 0 5.325780 8.148527 4.820422 43 1 0 5.584418 6.391643 4.944432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137912 0.000000 3 F 5.944213 5.281235 0.000000 4 O 2.826323 4.926433 4.195811 0.000000 5 H 3.701101 5.052447 4.280198 0.977940 0.000000 6 N 7.612912 7.010259 3.892735 4.855125 4.167821 7 N 5.593343 5.936671 3.869068 2.772900 1.977091 8 N 5.646197 6.167501 2.860297 2.971952 2.557926 9 N 2.567014 5.627491 5.367386 4.193976 5.144441 10 N 9.353192 11.722348 12.332203 11.738774 12.701538 11 C 6.848665 6.463894 4.317404 4.051884 3.210849 12 C 6.916526 6.804399 2.896237 4.281050 3.816590 13 C 4.688411 6.136575 2.741227 2.421635 2.518637 14 C 3.349138 4.910780 2.960973 1.379217 1.911679 15 C 3.677403 3.695130 2.419951 2.480518 2.912063 16 C 3.537198 2.338458 3.597659 2.803007 3.116297 17 C 4.643486 1.341807 3.985632 4.127083 4.328336 18 C 5.575887 2.406904 3.566732 5.045042 5.287625 19 C 5.776669 3.572982 2.345644 4.841309 5.065682 20 C 5.095631 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002502 4.686317 2.898315 3.849659 23 C 1.714051 5.961851 7.069291 4.493986 5.398923 24 C 2.543267 6.133072 6.680806 4.928445 5.885595 25 C 3.989067 7.156405 7.742638 6.384681 7.345229 26 C 4.700821 8.032959 9.076936 7.346675 8.293265 27 C 6.077118 9.118058 10.128020 8.681819 9.635295 28 C 6.764172 9.414889 10.021836 9.154165 10.116647 29 C 6.302374 8.690839 8.839898 8.413515 9.367268 30 C 4.985965 7.545231 7.619787 7.027968 7.980618 31 C 8.197726 10.676671 11.286279 10.585140 11.547851 32 H 7.361064 6.709824 5.274452 4.631676 3.697755 33 H 7.418448 7.315428 2.690064 4.966828 4.657167 34 H 2.936785 2.588793 4.475199 2.435172 2.754960 35 H 6.191028 2.679809 4.498764 6.012876 6.305610 36 H 3.745183 5.611210 3.077396 3.329011 4.065036 37 H 2.444232 6.548627 8.099476 5.260925 6.108124 38 H 4.422151 8.042770 9.405279 7.197637 8.111534 39 H 6.774827 9.880389 11.141403 9.474313 10.414926 40 H 7.130193 9.171648 8.991146 9.035425 9.972409 41 H 4.923310 7.128925 6.699059 6.583096 7.508990 42 H 5.270787 6.515493 2.260392 3.356444 3.554324 43 H 4.715589 6.956915 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614009 6.142406 0.000000 10 N 15.680292 14.229212 13.668385 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412798 12 C 1.322227 2.198675 1.340968 7.190882 14.595581 13 C 3.609402 2.432169 1.454933 4.901138 12.349016 14 C 4.488288 2.864867 2.437931 3.775624 11.377444 15 C 4.916093 3.692831 3.264430 3.600777 10.979227 16 C 5.556126 4.182090 4.193124 4.008974 11.113386 17 C 6.124072 5.111090 5.112795 4.808601 11.352608 18 C 6.364511 5.766427 5.468300 5.080090 11.220949 19 C 5.579164 5.240238 4.671743 5.041983 11.450705 20 C 4.687764 4.163316 3.463060 4.532100 11.494075 21 C 5.775464 4.322553 3.753903 2.410064 9.955296 22 C 7.085285 5.389063 5.041883 1.300433 8.874896 23 C 9.194642 7.251522 7.177751 2.308167 7.766504 24 C 9.301735 7.561720 7.250171 1.377869 6.863495 25 C 10.628522 8.974081 8.577631 2.459860 5.388403 26 C 11.808498 10.036296 9.745764 3.742987 4.831447 27 C 13.042475 11.337944 10.980898 4.881096 3.508996 28 C 13.212981 11.682053 11.180666 5.072651 2.595992 29 C 12.180386 10.794577 10.188805 4.225190 3.509237 30 C 10.852601 9.420097 8.847343 2.838880 4.832701 31 C 14.574160 13.090607 12.553254 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564879 16.168569 33 H 2.153070 3.226287 2.128831 7.333954 14.511195 34 H 5.897403 4.201168 4.476134 4.096555 11.191839 35 H 7.403138 6.850300 6.548765 5.492389 10.938766 36 H 6.016091 4.868585 4.027528 2.570480 9.722420 37 H 10.054418 8.028839 8.069451 3.351677 7.732016 38 H 11.851175 9.950827 9.796162 4.099222 5.634666 39 H 13.955153 12.179011 11.887271 5.847001 3.488628 40 H 12.498958 11.270525 10.564283 4.858679 3.489124 41 H 10.073091 8.791004 8.116804 2.463884 5.650745 42 H 3.931985 3.305296 2.070163 4.945584 12.132462 43 H 4.146400 2.796416 2.086418 5.126800 12.455077 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123184 2.682611 1.560804 0.000000 16 C 5.027049 5.057943 3.890938 2.586410 1.481570 17 C 5.719915 5.739297 4.980726 3.820056 2.454232 18 C 6.264844 5.854825 5.294713 4.365452 2.817881 19 C 5.707891 4.908283 4.480902 3.867207 2.423051 20 C 4.784333 3.852765 3.153163 2.665896 1.471870 21 C 5.472187 4.789899 2.596749 1.469817 1.577253 22 C 6.610930 6.175848 3.881130 2.616073 2.671912 23 C 8.507208 8.406343 6.082081 4.783960 4.869879 24 C 8.797653 8.378420 6.036546 4.829439 4.723458 25 C 10.196743 9.648376 7.315929 6.184775 5.964500 26 C 11.283057 10.873749 8.500337 7.331504 7.180490 27 C 12.574989 12.065352 9.704785 8.582800 8.359127 28 C 12.881908 12.165029 9.877106 8.846304 8.506189 29 C 11.953313 11.093011 8.887914 7.932614 7.518624 30 C 10.588119 9.788332 7.558341 6.561286 6.185680 31 C 14.280935 13.503765 11.239444 10.244348 9.868259 32 H 1.080351 3.137398 4.463938 4.874092 5.393134 33 H 3.152702 1.080370 2.872493 4.071736 4.445096 34 H 5.139142 5.499835 4.171092 2.766626 2.224262 35 H 7.327441 6.902391 6.326132 5.358462 3.800513 36 H 5.940110 4.879568 2.758618 2.181562 2.210479 37 H 9.280035 9.329215 7.023308 5.722694 5.843270 38 H 11.212538 10.991441 8.603169 7.386070 7.349403 39 H 13.428841 13.007532 10.623204 9.478125 9.296675 40 H 12.382197 11.371275 9.271045 8.415048 7.923370 41 H 9.910836 8.973601 6.841035 5.935209 5.483856 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901758 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063349 3.637684 2.650368 22 C 3.088665 4.138811 4.660420 4.590917 3.875236 23 C 4.716183 5.576356 6.321422 6.624164 6.135257 24 C 4.821187 5.567959 6.005755 6.185714 5.770432 25 C 6.076861 6.648574 6.898388 7.102629 6.836531 26 C 7.141349 7.695046 8.058770 8.378583 8.137148 27 C 8.349596 8.800268 9.030792 9.350324 9.200501 28 C 8.634044 8.990993 8.995884 9.219527 9.150254 29 C 7.788362 8.124709 7.982730 8.086316 8.024956 30 C 6.478064 6.914663 6.868632 6.946171 6.785702 31 C 10.000088 10.285190 10.206775 10.434602 10.433815 32 H 5.545698 6.157769 6.828643 6.428638 5.618130 33 H 5.553932 6.156160 6.029426 4.912718 3.902471 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381913 3.705902 2.727289 37 H 5.538367 6.341828 7.176456 7.585395 7.140461 38 H 7.186340 7.809846 8.357341 8.746174 8.445539 39 H 9.207817 9.656294 9.958925 10.339720 10.193593 40 H 8.290143 8.542197 8.220095 8.237003 8.247848 41 H 5.937994 6.355149 6.159795 6.095588 5.929622 42 H 4.315860 5.255298 5.274305 4.259280 2.957969 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100759 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488379 5.517935 4.955658 3.765172 2.422315 30 C 5.126484 4.131562 3.774692 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230376 32 H 6.297639 7.325577 9.051975 9.463359 10.891983 33 H 5.004935 6.456843 8.791464 8.601505 9.775700 34 H 2.958618 3.054633 4.257750 4.665106 6.008832 35 H 4.881455 5.285993 6.701807 6.299258 7.006612 36 H 1.085500 2.132660 4.487573 3.914674 4.948959 37 H 4.931526 3.482881 1.080120 2.213029 2.945841 38 H 6.297992 4.843429 2.718709 2.735252 2.162814 39 H 8.230943 6.870037 5.065434 4.654236 3.406310 40 H 6.949556 6.155363 5.899267 4.635134 3.406676 41 H 4.469097 3.733147 4.042993 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201648 7.348361 43 H 3.087500 4.117191 6.093029 6.141294 7.420367 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915394 13.234813 13.615360 12.741334 11.366273 33 H 11.059115 12.181225 12.161590 11.016052 9.766805 34 H 6.927232 8.206888 8.663675 7.961021 6.633962 35 H 8.110631 8.966532 8.855022 7.865183 6.878478 36 H 6.272548 7.336743 7.316359 6.227195 4.935569 37 H 2.908948 4.244448 5.283736 5.315011 4.317022 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614869 9.729784 9.748684 8.658153 7.388897 43 H 8.522179 9.738132 9.983062 9.070113 7.753259 31 32 33 34 35 31 C 0.000000 32 H 15.027823 0.000000 33 H 13.451911 4.168890 0.000000 34 H 10.059802 5.528451 6.130682 0.000000 35 H 9.979622 7.858387 7.020308 4.186048 0.000000 36 H 8.635555 6.863322 4.858878 3.969631 5.129967 37 H 6.625986 9.746448 9.768512 4.952070 7.498994 38 H 4.586307 11.770619 11.274516 6.811330 8.469594 39 H 2.674192 14.048504 13.162264 8.984432 9.874977 40 H 2.674183 13.215463 11.196633 8.582965 8.040463 41 H 4.599892 10.737932 8.881074 6.244589 6.212810 42 H 11.057318 5.194255 2.568147 4.799897 6.247829 43 H 11.345528 4.809567 3.514781 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625587 2.241469 0.000000 39 H 8.337729 4.694557 2.459382 0.000000 40 H 6.546631 6.338025 4.959174 4.301959 0.000000 41 H 4.127749 4.792340 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848734 10.700253 8.921480 43 H 3.241828 6.968935 8.557994 10.611036 9.505115 41 42 43 41 H 0.000000 42 H 6.566595 0.000000 43 H 7.119058 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277563 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3776328363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2000 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2408 1988. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000000114 -0.000001076 2 9 0.000000237 0.000001483 -0.000000025 3 9 0.000000259 0.000001295 0.000001021 4 8 0.000000052 0.000000841 -0.000000821 5 1 0.000000094 0.000001285 -0.000000907 6 7 0.000000379 0.000002596 0.000000143 7 7 0.000000198 0.000001911 -0.000000555 8 7 0.000000225 0.000001605 -0.000000136 9 7 -0.000000079 -0.000000732 -0.000000098 10 7 -0.000000466 -0.000003725 0.000000647 11 6 0.000000266 0.000002436 -0.000000370 12 6 0.000000322 0.000002034 0.000000397 13 6 0.000000165 0.000000986 -0.000000036 14 6 0.000000080 0.000000718 -0.000000209 15 6 0.000000123 0.000000913 0.000000215 16 6 0.000000077 0.000001073 -0.000000140 17 6 0.000000210 0.000001333 0.000000193 18 6 0.000000196 0.000001161 0.000000884 19 6 0.000000242 0.000001265 0.000001141 20 6 0.000000219 0.000001103 0.000000771 21 6 0.000000016 0.000000238 0.000000120 22 6 -0.000000037 -0.000000204 -0.000000280 23 6 -0.000000182 -0.000000848 -0.000000978 24 6 -0.000000182 -0.000001042 -0.000000400 25 6 -0.000000219 -0.000001628 -0.000000207 26 6 -0.000000306 -0.000002051 -0.000000566 27 6 -0.000000353 -0.000002576 -0.000000338 28 6 -0.000000349 -0.000002717 0.000000226 29 6 -0.000000297 -0.000002316 0.000000627 30 6 -0.000000235 -0.000001759 0.000000427 31 6 -0.000000408 -0.000003266 0.000000487 32 1 0.000000331 0.000002833 -0.000000741 33 1 0.000000315 0.000001853 0.000000770 34 1 0.000000103 0.000001014 -0.000000579 35 1 0.000000250 0.000001131 0.000001101 36 1 0.000000037 0.000000059 0.000000436 37 1 -0.000000251 -0.000001041 -0.000001368 38 1 -0.000000321 -0.000001962 -0.000001053 39 1 -0.000000419 -0.000002899 -0.000000660 40 1 -0.000000278 -0.000002419 0.000001105 41 1 -0.000000174 -0.000001460 0.000000711 42 1 0.000000147 0.000000833 0.000000442 43 1 0.000000079 0.000000759 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000037 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 57 58 59 60 113 DE= 4.23D-11 DEPred=-1.60D-12 R=-2.64D+01 Trust test=-2.64D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00021 0.00179 0.00272 0.00358 0.00768 Eigenvalues --- 0.01119 0.01366 0.01589 0.01652 0.01754 Eigenvalues --- 0.01825 0.01895 0.01907 0.02039 0.02081 Eigenvalues --- 0.02099 0.02150 0.02155 0.02173 0.02193 Eigenvalues --- 0.02206 0.02218 0.02234 0.02297 0.02307 Eigenvalues --- 0.02478 0.02548 0.02579 0.02618 0.02746 Eigenvalues --- 0.03017 0.03227 0.04275 0.05197 0.05676 Eigenvalues --- 0.05736 0.05873 0.06680 0.06747 0.07461 Eigenvalues --- 0.07912 0.08570 0.09089 0.10171 0.12343 Eigenvalues --- 0.13014 0.14204 0.15175 0.15847 0.15947 Eigenvalues --- 0.16001 0.16006 0.16033 0.16070 0.16207 Eigenvalues --- 0.16447 0.17016 0.18182 0.19698 0.20608 Eigenvalues --- 0.21980 0.22166 0.22767 0.22999 0.23700 Eigenvalues --- 0.23983 0.24068 0.24678 0.24844 0.25192 Eigenvalues --- 0.25485 0.26127 0.27771 0.28636 0.29259 Eigenvalues --- 0.29877 0.30134 0.31552 0.32219 0.32663 Eigenvalues --- 0.33430 0.34064 0.34325 0.34787 0.35018 Eigenvalues --- 0.35031 0.35281 0.35370 0.35391 0.35433 Eigenvalues --- 0.35500 0.35643 0.35687 0.35964 0.36055 Eigenvalues --- 0.36256 0.36744 0.38785 0.40034 0.42200 Eigenvalues --- 0.42523 0.43836 0.45833 0.46007 0.46427 Eigenvalues --- 0.46796 0.47074 0.48008 0.49225 0.49701 Eigenvalues --- 0.50371 0.51851 0.52339 0.52846 0.53451 Eigenvalues --- 0.55120 0.55613 0.56722 0.59017 0.60736 Eigenvalues --- 0.64535 0.67401 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.06372440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24210 0.75790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 -0.00000 -0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 -0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 0.00000 -0.00000 0.00000 -0.00000 2.79976 R24 2.78143 0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98058 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.801765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645096 5.301652 7.296112 2 9 0 -1.111903 7.922409 3.842306 3 9 0 3.888846 9.620143 3.882917 4 8 0 3.114663 5.624686 4.903599 5 1 0 3.256964 5.387651 3.965553 6 7 0 5.257058 7.456350 0.950449 7 7 0 4.349982 6.052612 2.458228 8 7 0 4.951464 7.088111 3.082322 9 7 0 2.053996 7.542741 8.479279 10 7 0 -0.390187 9.412787 15.447087 11 6 0 4.556494 6.319398 1.181199 12 6 0 5.483784 7.914217 2.169973 13 6 0 4.939320 7.173510 4.534696 14 6 0 3.539410 6.927135 5.063154 15 6 0 2.419415 8.005661 4.927132 16 6 0 1.063411 7.509847 4.594758 17 6 0 0.117147 8.360904 4.154719 18 6 0 0.345935 9.792201 4.256753 19 6 0 1.633650 10.180319 4.202826 20 6 0 2.659069 9.344712 4.365073 21 6 0 3.075004 7.578020 6.296458 22 6 0 2.295476 6.918102 7.364542 23 6 0 1.007611 5.523160 8.871713 24 6 0 1.323191 6.765214 9.351002 25 6 0 0.953168 7.318331 10.667596 26 6 0 0.298638 6.535034 11.627802 27 6 0 -0.050108 7.068843 12.858008 28 6 0 0.258111 8.404355 13.144491 29 6 0 0.915124 9.196517 12.196835 30 6 0 1.258195 8.651992 10.968356 31 6 0 -0.101026 8.962903 14.419946 32 1 0 4.188739 5.671950 0.398430 33 1 0 6.011329 8.818192 2.437786 34 1 0 0.834131 6.459045 4.721718 35 1 0 -0.485257 10.428270 4.555990 36 1 0 3.702299 8.371904 6.689598 37 1 0 0.442946 4.734782 9.347396 38 1 0 0.061653 5.497279 11.420414 39 1 0 -0.556137 6.459212 13.597930 40 1 0 1.151582 10.229632 12.425548 41 1 0 1.766513 9.256059 10.226455 42 1 0 5.325784 8.148521 4.820421 43 1 0 5.584418 6.391636 4.944426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137917 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826322 4.926432 4.195811 0.000000 5 H 3.701100 5.052444 4.280198 0.977940 0.000000 6 N 7.612912 7.010258 3.892733 4.855125 4.167822 7 N 5.593342 5.936666 3.869065 2.772900 1.977092 8 N 5.646197 6.167500 2.860296 2.971953 2.557927 9 N 2.567014 5.627486 5.367385 4.193976 5.144441 10 N 9.353192 11.722331 12.332199 11.738774 12.701538 11 C 6.848665 6.463889 4.317401 4.051884 3.210850 12 C 6.916526 6.804400 2.896237 4.281051 3.816592 13 C 4.688409 6.136575 2.741227 2.421635 2.518638 14 C 3.349137 4.910779 2.960973 1.379217 1.911679 15 C 3.677405 3.695130 2.419951 2.480518 2.912062 16 C 3.537202 2.338458 3.597659 2.803007 3.116295 17 C 4.643490 1.341807 3.985633 4.127083 4.328334 18 C 5.575891 2.406904 3.566732 5.045042 5.287623 19 C 5.776672 3.572982 2.345644 4.841309 5.065680 20 C 5.095632 4.064046 1.349328 3.786314 4.021869 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002501 4.686317 2.898315 3.849658 23 C 1.714051 5.961852 7.069291 4.493986 5.398922 24 C 2.543267 6.133068 6.680805 4.928445 5.885594 25 C 3.989067 7.156397 7.742636 6.384681 7.345228 26 C 4.700821 8.032956 9.076934 7.346675 8.293265 27 C 6.077118 9.118052 10.128018 8.681819 9.635294 28 C 6.764172 9.414875 10.021833 9.154166 10.116647 29 C 6.302374 8.690821 8.839894 8.413516 9.367267 30 C 4.985965 7.545214 7.619783 7.027968 7.980618 31 C 8.197726 10.676656 11.286276 10.585141 11.547851 32 H 7.361064 6.709818 5.274449 4.631676 3.697755 33 H 7.418449 7.315432 2.690068 4.966829 4.657168 34 H 2.936789 2.588793 4.475199 2.435172 2.754958 35 H 6.191033 2.679809 4.498764 6.012876 6.305607 36 H 3.745182 5.611209 3.077395 3.329011 4.065036 37 H 2.444232 6.548629 8.099475 5.260925 6.108123 38 H 4.422151 8.042774 9.405279 7.197637 8.111534 39 H 6.774827 9.880386 11.141402 9.474313 10.414926 40 H 7.130193 9.171624 8.991141 9.035426 9.972408 41 H 4.923310 7.128903 6.699054 6.583097 7.508989 42 H 5.270785 6.515494 2.260393 3.356444 3.554324 43 H 4.715586 6.956914 3.798029 2.586420 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142407 0.000000 10 N 15.680291 14.229211 13.668386 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412796 12 C 1.322227 2.198675 1.340968 7.190883 14.595582 13 C 3.609402 2.432169 1.454933 4.901139 12.349020 14 C 4.488288 2.864866 2.437931 3.775624 11.377445 15 C 4.916093 3.692828 3.264429 3.600775 10.979222 16 C 5.556125 4.182086 4.193123 4.008970 11.113378 17 C 6.124071 5.111085 5.112793 4.808596 11.352595 18 C 6.364509 5.766421 5.468299 5.080086 11.220936 19 C 5.579162 5.240233 4.671741 5.041979 11.450695 20 C 4.687762 4.163312 3.463058 4.532098 11.494069 21 C 5.775463 4.322551 3.753903 2.410064 9.955296 22 C 7.085285 5.389062 5.041883 1.300433 8.874896 23 C 9.194643 7.251521 7.177751 2.308167 7.766503 24 C 9.301734 7.561719 7.250171 1.377869 6.863495 25 C 10.628521 8.974080 8.577631 2.459860 5.388403 26 C 11.808498 10.036295 9.745764 3.742987 4.831447 27 C 13.042474 11.337943 10.980899 4.881096 3.508996 28 C 13.212980 11.682052 11.180667 5.072651 2.595992 29 C 12.180385 10.794576 10.188807 4.225190 3.509237 30 C 10.852600 9.420096 8.847345 2.838880 4.832701 31 C 14.574159 13.090606 12.553256 6.477075 1.158028 32 H 2.151770 2.100873 3.128983 8.564877 16.168565 33 H 2.153070 3.226287 2.128831 7.333955 14.511198 34 H 5.897404 4.201165 4.476134 4.096551 11.191831 35 H 7.403136 6.850294 6.548763 5.492384 10.938749 36 H 6.016091 4.868583 4.027528 2.570481 9.722422 37 H 10.054418 8.028838 8.069451 3.351677 7.732016 38 H 11.851175 9.950826 9.796161 4.099222 5.634666 39 H 13.955153 12.179010 11.887271 5.847001 3.488628 40 H 12.498956 11.270524 10.564285 4.858679 3.489124 41 H 10.073090 8.791003 8.116807 2.463884 5.650745 42 H 3.931985 3.305296 2.070163 4.945585 12.132466 43 H 4.146400 2.796418 2.086419 5.126803 12.455085 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622903 1.516482 0.000000 15 C 4.630616 4.123184 2.682611 1.560805 0.000000 16 C 5.027046 5.057944 3.890938 2.586410 1.481570 17 C 5.719910 5.739298 4.980726 3.820056 2.454232 18 C 6.264839 5.854825 5.294712 4.365452 2.817881 19 C 5.707886 4.908283 4.480903 3.867207 2.423052 20 C 4.784329 3.852765 3.153163 2.665896 1.471870 21 C 5.472186 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881130 2.616073 2.671912 23 C 8.507207 8.406343 6.082081 4.783960 4.869880 24 C 8.797652 8.378420 6.036546 4.829439 4.723457 25 C 10.196742 9.648376 7.315931 6.184775 5.964497 26 C 11.283056 10.873749 8.500337 7.331504 7.180489 27 C 12.574988 12.065352 9.704786 8.582800 8.359125 28 C 12.881906 12.165030 9.877109 8.846305 8.506185 29 C 11.953311 11.093013 8.887919 7.932615 7.518618 30 C 10.588117 9.788334 7.558345 6.561287 6.185675 31 C 14.280933 13.503766 11.239448 10.244348 9.868255 32 H 1.080351 3.137398 4.463938 4.874091 5.393130 33 H 3.152702 1.080370 2.872493 4.071737 4.445098 34 H 5.139141 5.499837 4.171092 2.766626 2.224262 35 H 7.327435 6.902391 6.326132 5.358461 3.800513 36 H 5.940109 4.879568 2.758618 2.181562 2.210478 37 H 9.280035 9.329215 7.023308 5.722693 5.843271 38 H 11.212537 10.991440 8.603168 7.386070 7.349404 39 H 13.428840 13.007532 10.623205 9.478125 9.296675 40 H 12.382194 11.371277 9.271051 8.415049 7.923363 41 H 9.910834 8.973603 6.841040 5.935210 5.483849 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063350 3.637685 2.650368 22 C 3.088664 4.138811 4.660419 4.590917 3.875236 23 C 4.716183 5.576357 6.321423 6.624165 6.135257 24 C 4.821184 5.567955 6.005752 6.185712 5.770430 25 C 6.076856 6.648568 6.898382 7.102624 6.836528 26 C 7.141347 7.695044 8.058768 8.378581 8.137147 27 C 8.349593 8.800263 9.030787 9.350320 9.200498 28 C 8.634037 8.990982 8.995873 9.219519 9.150249 29 C 7.788352 8.124694 7.982714 8.086305 8.024949 30 C 6.478054 6.914649 6.868618 6.946160 6.785695 31 C 10.000080 10.285178 10.206762 10.434593 10.433809 32 H 5.545693 6.157763 6.828636 6.428631 5.618125 33 H 5.553935 6.156164 6.029430 4.912721 3.902474 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390791 4.381913 3.705902 2.727289 37 H 5.538368 6.341829 7.176458 7.585396 7.140462 38 H 7.186343 7.809850 8.357345 8.746177 8.445540 39 H 9.207816 9.656292 9.958923 10.339718 10.193592 40 H 8.290130 8.542178 8.220074 8.236988 8.247839 41 H 5.937981 6.355130 6.159775 6.095573 5.929613 42 H 4.315861 5.255298 5.274306 4.259281 2.957969 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100759 4.723292 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488380 5.517935 4.955658 3.765172 2.422315 30 C 5.126485 4.131562 3.774691 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230375 32 H 6.297638 7.325575 9.051975 9.463357 10.891981 33 H 5.004936 6.456844 8.791465 8.601506 9.775702 34 H 2.958618 3.054632 4.257750 4.665103 6.008827 35 H 4.881456 5.285993 6.701808 6.299254 7.006605 36 H 1.085500 2.132660 4.487573 3.914674 4.948960 37 H 4.931526 3.482881 1.080120 2.213029 2.945840 38 H 6.297991 4.843428 2.718709 2.735252 2.162814 39 H 8.230942 6.870037 5.065434 4.654236 3.406310 40 H 6.949556 6.155364 5.899266 4.635134 3.406676 41 H 4.469098 3.733147 4.042993 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201649 7.348363 43 H 3.087500 4.117192 6.093029 6.141297 7.420371 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915393 13.234811 13.615357 12.741330 11.366269 33 H 11.059116 12.181226 12.161592 11.016056 9.766808 34 H 6.927230 8.206884 8.663667 7.961010 6.633953 35 H 8.110629 8.966527 8.855009 7.865164 6.878461 36 H 6.272548 7.336744 7.316360 6.227198 4.935572 37 H 2.908949 4.244448 5.283736 5.315011 4.317022 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614870 9.729786 9.748687 8.658159 7.388902 43 H 8.522180 9.738135 9.983068 9.070122 7.753267 31 32 33 34 35 31 C 0.000000 32 H 15.027820 0.000000 33 H 13.451914 4.168890 0.000000 34 H 10.059793 5.528448 6.130685 0.000000 35 H 9.979607 7.858380 7.020311 4.186048 0.000000 36 H 8.635557 6.863321 4.858878 3.969631 5.129967 37 H 6.625985 9.746447 9.768512 4.952070 7.498996 38 H 4.586307 11.770619 11.274516 6.811331 8.469599 39 H 2.674192 14.048503 13.162265 8.984430 9.874975 40 H 2.674183 13.215458 11.196637 8.582953 8.040437 41 H 4.599892 10.737927 8.881078 6.244577 6.212787 42 H 11.057322 5.194254 2.568147 4.799898 6.247830 43 H 11.345535 4.809568 3.514779 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625586 2.241470 0.000000 39 H 8.337728 4.694557 2.459382 0.000000 40 H 6.546635 6.338025 4.959174 4.301959 0.000000 41 H 4.127754 4.792339 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848732 10.700253 8.921487 43 H 3.241829 6.968934 8.557992 10.611037 9.505126 41 42 43 41 H 0.000000 42 H 6.566601 0.000000 43 H 7.119069 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277566 0.0637769 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3778700347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3405 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2850 571. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000119 -0.000000165 -0.000001049 2 9 0.000000173 0.000001463 -0.000000066 3 9 0.000000249 0.000001295 0.000001013 4 8 0.000000056 0.000000887 -0.000000808 5 1 0.000000117 0.000001265 -0.000000923 6 7 0.000000359 0.000002542 0.000000117 7 7 0.000000241 0.000001892 -0.000000547 8 7 0.000000200 0.000001629 -0.000000018 9 7 -0.000000077 -0.000000680 0.000000011 10 7 -0.000000445 -0.000003721 0.000000684 11 6 0.000000339 0.000002490 -0.000000425 12 6 0.000000265 0.000002003 0.000000308 13 6 0.000000106 0.000000961 -0.000000006 14 6 0.000000092 0.000000794 -0.000000200 15 6 0.000000135 0.000000875 0.000000218 16 6 0.000000179 0.000001054 -0.000000073 17 6 0.000000185 0.000001268 0.000000223 18 6 0.000000248 0.000001299 0.000000858 19 6 0.000000261 0.000001184 0.000001114 20 6 0.000000196 0.000001118 0.000000815 21 6 0.000000036 0.000000246 -0.000000003 22 6 -0.000000047 -0.000000210 -0.000000304 23 6 -0.000000197 -0.000000829 -0.000000995 24 6 -0.000000181 -0.000001086 -0.000000427 25 6 -0.000000249 -0.000001644 -0.000000186 26 6 -0.000000347 -0.000002038 -0.000000581 27 6 -0.000000384 -0.000002528 -0.000000364 28 6 -0.000000359 -0.000002710 0.000000291 29 6 -0.000000263 -0.000002340 0.000000687 30 6 -0.000000197 -0.000001765 0.000000426 31 6 -0.000000400 -0.000003307 0.000000374 32 1 0.000000348 0.000002832 -0.000000723 33 1 0.000000304 0.000001880 0.000000786 34 1 0.000000098 0.000001024 -0.000000588 35 1 0.000000223 0.000001138 0.000001109 36 1 0.000000035 0.000000043 0.000000443 37 1 -0.000000236 -0.000001025 -0.000001383 38 1 -0.000000358 -0.000001932 -0.000001071 39 1 -0.000000454 -0.000002889 -0.000000685 40 1 -0.000000225 -0.000002436 0.000001116 41 1 -0.000000130 -0.000001470 0.000000723 42 1 0.000000142 0.000000826 0.000000439 43 1 0.000000083 0.000000770 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001087 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 0.000000034 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 57 58 59 60 114 DE= -9.09D-13 DEPred=-6.80D-12 R= 1.34D-01 Trust test= 1.34D-01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00188 0.00258 0.00303 0.00769 Eigenvalues --- 0.01199 0.01375 0.01582 0.01649 0.01756 Eigenvalues --- 0.01795 0.01877 0.01923 0.02034 0.02080 Eigenvalues --- 0.02098 0.02135 0.02154 0.02173 0.02193 Eigenvalues --- 0.02206 0.02234 0.02243 0.02297 0.02301 Eigenvalues --- 0.02490 0.02547 0.02583 0.02620 0.02778 Eigenvalues --- 0.02997 0.03269 0.04337 0.05098 0.05718 Eigenvalues --- 0.05751 0.05946 0.06692 0.06741 0.07465 Eigenvalues --- 0.07692 0.08400 0.09148 0.10391 0.12312 Eigenvalues --- 0.13172 0.13901 0.15230 0.15828 0.15931 Eigenvalues --- 0.16002 0.16005 0.16025 0.16073 0.16211 Eigenvalues --- 0.16471 0.17068 0.18187 0.19505 0.20626 Eigenvalues --- 0.22002 0.22139 0.22808 0.22881 0.23784 Eigenvalues --- 0.24022 0.24053 0.24717 0.24835 0.25152 Eigenvalues --- 0.25543 0.26057 0.27709 0.28306 0.29211 Eigenvalues --- 0.29636 0.30217 0.31267 0.32187 0.32539 Eigenvalues --- 0.33165 0.34129 0.34384 0.34754 0.34991 Eigenvalues --- 0.35039 0.35287 0.35336 0.35378 0.35432 Eigenvalues --- 0.35476 0.35640 0.35679 0.35959 0.36061 Eigenvalues --- 0.36205 0.36684 0.38969 0.40088 0.42206 Eigenvalues --- 0.42521 0.43662 0.45274 0.45843 0.46436 Eigenvalues --- 0.46872 0.47148 0.48209 0.49423 0.49780 Eigenvalues --- 0.50963 0.51844 0.52645 0.52863 0.53639 Eigenvalues --- 0.55061 0.56469 0.56844 0.58996 0.62019 Eigenvalues --- 0.64510 0.66740 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.63499405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57856 0.42144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 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D108 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.551721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645078 5.301661 7.296106 2 9 0 -1.111905 7.922400 3.842285 3 9 0 3.888840 9.620146 3.882913 4 8 0 3.114662 5.624689 4.903601 5 1 0 3.256971 5.387650 3.965557 6 7 0 5.257068 7.456345 0.950455 7 7 0 4.349997 6.052606 2.458236 8 7 0 4.951468 7.088113 3.082328 9 7 0 2.053990 7.542745 8.479279 10 7 0 -0.390161 9.412776 15.447102 11 6 0 4.556513 6.319388 1.181207 12 6 0 5.483785 7.914219 2.169978 13 6 0 4.939317 7.173516 4.534701 14 6 0 3.539405 6.927139 5.063155 15 6 0 2.419409 8.005663 4.927126 16 6 0 1.063407 7.509845 4.594748 17 6 0 0.117143 8.360900 4.154704 18 6 0 0.345927 9.792197 4.256736 19 6 0 1.633642 10.180317 4.202813 20 6 0 2.659062 9.344713 4.365065 21 6 0 3.074993 7.578027 6.296456 22 6 0 2.295465 6.918108 7.364539 23 6 0 1.007596 5.523167 8.871709 24 6 0 1.323184 6.765219 9.351001 25 6 0 0.953166 7.318332 10.667597 26 6 0 0.298631 6.535036 11.627801 27 6 0 -0.050108 7.068843 12.858010 28 6 0 0.258123 8.404350 13.144500 29 6 0 0.915141 9.196512 12.196846 30 6 0 1.258205 8.651989 10.968364 31 6 0 -0.101006 8.962895 14.419958 32 1 0 4.188767 5.671934 0.398439 33 1 0 6.011321 8.818200 2.437790 34 1 0 0.834129 6.459043 4.721709 35 1 0 -0.485267 10.428265 4.555969 36 1 0 3.702286 8.371912 6.689597 37 1 0 0.442930 4.734790 9.347390 38 1 0 0.061637 5.497284 11.420408 39 1 0 -0.556140 6.459212 13.597930 40 1 0 1.151609 10.229623 12.425563 41 1 0 1.766527 9.256055 10.226465 42 1 0 5.325777 8.148530 4.820425 43 1 0 5.584416 6.391646 4.944437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137909 0.000000 3 F 5.944212 5.281235 0.000000 4 O 2.826323 4.926432 4.195811 0.000000 5 H 3.701101 5.052448 4.280199 0.977940 0.000000 6 N 7.612911 7.010257 3.892736 4.855124 4.167821 7 N 5.593344 5.936674 3.869071 2.772901 1.977092 8 N 5.646198 6.167500 2.860298 2.971952 2.557926 9 N 2.567014 5.627499 5.367387 4.193976 5.144441 10 N 9.353192 11.722367 12.332206 11.738773 12.701538 11 C 6.848665 6.463896 4.317408 4.051884 3.210849 12 C 6.916525 6.804396 2.896236 4.281050 3.816590 13 C 4.688412 6.136575 2.741227 2.421635 2.518637 14 C 3.349138 4.910779 2.960973 1.379217 1.911679 15 C 3.677401 3.695130 2.419951 2.480518 2.912064 16 C 3.537195 2.338458 3.597659 2.803007 3.116298 17 C 4.643483 1.341807 3.985632 4.127083 4.328337 18 C 5.575884 2.406904 3.566732 5.045042 5.287626 19 C 5.776666 3.572982 2.345644 4.841309 5.065683 20 C 5.095629 4.064046 1.349328 3.786314 4.021871 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002504 4.686317 2.898315 3.849659 23 C 1.714051 5.961854 7.069291 4.493986 5.398923 24 C 2.543267 6.133080 6.680807 4.928444 5.885595 25 C 3.989067 7.156417 7.742639 6.384680 7.345229 26 C 4.700820 8.032972 9.076937 7.346674 8.293265 27 C 6.077118 9.118074 10.128022 8.681818 9.635294 28 C 6.764172 9.414906 10.021838 9.154165 10.116647 29 C 6.302374 8.690855 8.839900 8.413515 9.367268 30 C 4.985965 7.545245 7.619789 7.027967 7.980619 31 C 8.197726 10.676690 11.286282 10.585140 11.547851 32 H 7.361064 6.709828 5.274457 4.631676 3.697755 33 H 7.418447 7.315423 2.690061 4.966827 4.657166 34 H 2.936783 2.588793 4.475199 2.435172 2.754960 35 H 6.191025 2.679809 4.498764 6.012876 6.305611 36 H 3.745184 5.611210 3.077395 3.329011 4.065036 37 H 2.444232 6.548629 8.099475 5.260925 6.108124 38 H 4.422151 8.042781 9.405280 7.197636 8.111533 39 H 6.774827 9.880405 11.141405 9.474311 10.414925 40 H 7.130193 9.171665 8.991149 9.035425 9.972409 41 H 4.923310 7.128938 6.699061 6.583097 7.508991 42 H 5.270788 6.515493 2.260391 3.356445 3.554324 43 H 4.715591 6.956915 3.798029 2.586421 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614010 6.142406 0.000000 10 N 15.680293 14.229212 13.668383 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412800 12 C 1.322227 2.198675 1.340968 7.190881 14.595580 13 C 3.609402 2.432169 1.454933 4.901136 12.349012 14 C 4.488288 2.864869 2.437931 3.775623 11.377444 15 C 4.916094 3.692834 3.264430 3.600779 10.979232 16 C 5.556125 4.182094 4.193124 4.008980 11.113397 17 C 6.124072 5.111093 5.112794 4.808607 11.352623 18 C 6.364511 5.766431 5.468300 5.080097 11.220966 19 C 5.579165 5.240242 4.671743 5.041988 11.450717 20 C 4.687764 4.163320 3.463060 4.532103 11.494082 21 C 5.775463 4.322554 3.753903 2.410064 9.955296 22 C 7.085285 5.389064 5.041883 1.300433 8.874896 23 C 9.194642 7.251523 7.177751 2.308167 7.766503 24 C 9.301735 7.561721 7.250170 1.377869 6.863495 25 C 10.628522 8.974082 8.577630 2.459860 5.388403 26 C 11.808498 10.036296 9.745763 3.742987 4.831447 27 C 13.042475 11.337944 10.980897 4.881096 3.508996 28 C 13.212982 11.682053 11.180665 5.072651 2.595991 29 C 12.180387 10.794578 10.188804 4.225190 3.509237 30 C 10.852602 9.420099 8.847342 2.838880 4.832701 31 C 14.574161 13.090608 12.553253 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564881 16.168572 33 H 2.153070 3.226287 2.128831 7.333952 14.511192 34 H 5.897402 4.201170 4.476134 4.096560 11.191849 35 H 7.403138 6.850304 6.548765 5.492397 10.938786 36 H 6.016091 4.868585 4.027528 2.570479 9.722418 37 H 10.054417 8.028839 8.069451 3.351677 7.732016 38 H 11.851174 9.950826 9.796160 4.099222 5.634666 39 H 13.955153 12.179011 11.887269 5.847001 3.488628 40 H 12.498959 11.270527 10.564283 4.858679 3.489124 41 H 10.073092 8.791006 8.116804 2.463884 5.650745 42 H 3.931986 3.305296 2.070163 4.945581 12.132457 43 H 4.146400 2.796415 2.086418 5.126796 12.455070 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622901 1.516482 0.000000 15 C 4.630621 4.123183 2.682611 1.560805 0.000000 16 C 5.027051 5.057942 3.890938 2.586410 1.481570 17 C 5.719917 5.739295 4.980726 3.820056 2.454232 18 C 6.264848 5.854823 5.294713 4.365452 2.817881 19 C 5.707894 4.908281 4.480902 3.867207 2.423051 20 C 4.784336 3.852763 3.153163 2.665896 1.471870 21 C 5.472188 4.789898 2.596749 1.469817 1.577253 22 C 6.610930 6.175847 3.881129 2.616073 2.671913 23 C 8.507208 8.406342 6.082081 4.783960 4.869880 24 C 8.797654 8.378418 6.036544 4.829438 4.723460 25 C 10.196745 9.648374 7.315926 6.184775 5.964503 26 C 11.283058 10.873748 8.500334 7.331503 7.180493 27 C 12.574990 12.065350 9.704782 8.582800 8.359131 28 C 12.881910 12.165028 9.877102 8.846304 8.506194 29 C 11.953315 11.093010 8.887911 7.932614 7.518628 30 C 10.588121 9.788332 7.558338 6.561286 6.185684 31 C 14.280936 13.503763 11.239441 10.244347 9.868264 32 H 1.080351 3.137398 4.463938 4.874093 5.393137 33 H 3.152702 1.080370 2.872493 4.071735 4.445093 34 H 5.139143 5.499833 4.171092 2.766626 2.224262 35 H 7.327444 6.902389 6.326132 5.358462 3.800513 36 H 5.940111 4.879567 2.758617 2.181562 2.210478 37 H 9.280036 9.329214 7.023308 5.722694 5.843270 38 H 11.212538 10.991439 8.603166 7.386069 7.349405 39 H 13.428842 13.007530 10.623201 9.478124 9.296679 40 H 12.382199 11.371275 9.271042 8.415048 7.923375 41 H 9.910839 8.973601 6.841033 5.935210 5.483860 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901757 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063350 3.637684 2.650368 22 C 3.088667 4.138813 4.660421 4.590918 3.875236 23 C 4.716184 5.576358 6.321424 6.624165 6.135258 24 C 4.821192 5.567965 6.005761 6.185719 5.770434 25 C 6.076868 6.648584 6.898398 7.102636 6.836535 26 C 7.141356 7.695057 8.058780 8.378590 8.137152 27 C 8.349605 8.800280 9.030804 9.350333 9.200506 28 C 8.634053 8.991007 8.995898 9.219537 9.150260 29 C 7.788371 8.124722 7.982744 8.086327 8.024962 30 C 6.478072 6.914674 6.868645 6.946180 6.785707 31 C 10.000098 10.285205 10.206791 10.434614 10.433821 32 H 5.545701 6.157774 6.828648 6.428643 5.618134 33 H 5.553928 6.156155 6.029422 4.912713 3.902467 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381914 3.705902 2.727289 37 H 5.538368 6.341829 7.176457 7.585395 7.140461 38 H 7.186346 7.809855 8.357350 8.746180 8.445542 39 H 9.207825 9.656307 9.958937 10.339729 10.193598 40 H 8.290153 8.542211 8.220110 8.237014 8.247855 41 H 5.938001 6.355159 6.159806 6.095596 5.929627 42 H 4.315860 5.255297 5.274305 4.259280 2.957968 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100759 4.723292 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488380 5.517935 4.955658 3.765172 2.422315 30 C 5.126485 4.131562 3.774691 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230375 32 H 6.297641 7.325578 9.051976 9.463361 10.891985 33 H 5.004933 6.456841 8.791463 8.601503 9.775698 34 H 2.958619 3.054635 4.257752 4.665111 6.008839 35 H 4.881456 5.285995 6.701808 6.299265 7.006624 36 H 1.085500 2.132660 4.487573 3.914673 4.948958 37 H 4.931526 3.482881 1.080120 2.213029 2.945840 38 H 6.297991 4.843429 2.718709 2.735252 2.162814 39 H 8.230942 6.870037 5.065434 4.654236 3.406310 40 H 6.949556 6.155364 5.899267 4.635134 3.406676 41 H 4.469098 3.733147 4.042993 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201646 7.348359 43 H 3.087500 4.117190 6.093028 6.141291 7.420363 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915396 13.234815 13.615363 12.741338 11.366276 33 H 11.059113 12.181222 12.161587 11.016050 9.766803 34 H 6.927239 8.206896 8.663684 7.961029 6.633970 35 H 8.110643 8.966548 8.855040 7.865200 6.878493 36 H 6.272547 7.336742 7.316357 6.227194 4.935568 37 H 2.908948 4.244448 5.283736 5.315011 4.317022 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614866 9.729781 9.748681 8.658150 7.388895 43 H 8.522173 9.738126 9.983055 9.070107 7.753254 31 32 33 34 35 31 C 0.000000 32 H 15.027826 0.000000 33 H 13.451908 4.168890 0.000000 34 H 10.059811 5.528453 6.130679 0.000000 35 H 9.979642 7.858392 7.020303 4.186048 0.000000 36 H 8.635553 6.863323 4.858876 3.969632 5.129967 37 H 6.625985 9.746448 9.768510 4.952072 7.498994 38 H 4.586307 11.770620 11.274513 6.811336 8.469605 39 H 2.674192 14.048506 13.162261 8.984440 9.874992 40 H 2.674183 13.215467 11.196631 8.582974 8.040481 41 H 4.599892 10.737935 8.881073 6.244596 6.212824 42 H 11.057314 5.194255 2.568147 4.799897 6.247829 43 H 11.345521 4.809566 3.514782 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625586 2.241469 0.000000 39 H 8.337727 4.694557 2.459382 0.000000 40 H 6.546630 6.338025 4.959174 4.301959 0.000000 41 H 4.127749 4.792340 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848731 10.700250 8.921477 43 H 3.241828 6.968934 8.557988 10.611029 9.505109 41 42 43 41 H 0.000000 42 H 6.566592 0.000000 43 H 7.119054 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277560 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3773813951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000010 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3303 2654. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2408 1988. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000081 -0.000000183 -0.000001030 2 9 0.000000219 0.000001491 -0.000000026 3 9 0.000000276 0.000001290 0.000000987 4 8 0.000000068 0.000000841 -0.000000788 5 1 0.000000091 0.000001278 -0.000000952 6 7 0.000000320 0.000002526 0.000000153 7 7 0.000000178 0.000001950 -0.000000551 8 7 0.000000245 0.000001571 -0.000000000 9 7 -0.000000154 -0.000000666 0.000000003 10 7 -0.000000488 -0.000003719 0.000000618 11 6 0.000000295 0.000002522 -0.000000472 12 6 0.000000343 0.000001990 0.000000325 13 6 0.000000152 0.000000967 -0.000000021 14 6 0.000000070 0.000000828 -0.000000205 15 6 0.000000144 0.000000873 0.000000158 16 6 0.000000187 0.000001033 -0.000000107 17 6 0.000000111 0.000001304 0.000000194 18 6 0.000000277 0.000001254 0.000000882 19 6 0.000000256 0.000001213 0.000001149 20 6 0.000000145 0.000001128 0.000000809 21 6 0.000000086 0.000000240 0.000000052 22 6 -0.000000046 -0.000000222 -0.000000290 23 6 -0.000000166 -0.000000849 -0.000000974 24 6 -0.000000172 -0.000001053 -0.000000439 25 6 -0.000000239 -0.000001654 -0.000000177 26 6 -0.000000296 -0.000002033 -0.000000590 27 6 -0.000000383 -0.000002684 -0.000000428 28 6 -0.000000355 -0.000002715 0.000000220 29 6 -0.000000249 -0.000002279 0.000000557 30 6 -0.000000206 -0.000001793 0.000000411 31 6 -0.000000418 -0.000003222 0.000000617 32 1 0.000000310 0.000002845 -0.000000728 33 1 0.000000339 0.000001865 0.000000782 34 1 0.000000089 0.000001009 -0.000000579 35 1 0.000000222 0.000001130 0.000001114 36 1 0.000000037 0.000000050 0.000000444 37 1 -0.000000235 -0.000001023 -0.000001378 38 1 -0.000000324 -0.000001934 -0.000001047 39 1 -0.000000444 -0.000002892 -0.000000644 40 1 -0.000000271 -0.000002404 0.000001121 41 1 -0.000000159 -0.000001462 0.000000719 42 1 0.000000148 0.000000824 0.000000437 43 1 0.000000074 0.000000763 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001087 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 0.000000046 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 31 57 58 59 60 115 DE= 2.23D-11 DEPred=-8.55D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00172 0.00266 0.00337 0.00787 Eigenvalues --- 0.01093 0.01365 0.01582 0.01656 0.01755 Eigenvalues --- 0.01826 0.01908 0.01916 0.02039 0.02082 Eigenvalues --- 0.02100 0.02150 0.02160 0.02173 0.02192 Eigenvalues --- 0.02206 0.02212 0.02235 0.02301 0.02308 Eigenvalues --- 0.02474 0.02549 0.02581 0.02624 0.02777 Eigenvalues --- 0.03037 0.03247 0.04239 0.05195 0.05683 Eigenvalues --- 0.05745 0.05893 0.06684 0.06742 0.07469 Eigenvalues --- 0.07984 0.08528 0.09127 0.10226 0.12333 Eigenvalues --- 0.13139 0.14308 0.15169 0.15845 0.15950 Eigenvalues --- 0.16002 0.16006 0.16033 0.16074 0.16212 Eigenvalues --- 0.16460 0.17024 0.18171 0.19778 0.20601 Eigenvalues --- 0.21987 0.22109 0.22778 0.22982 0.23764 Eigenvalues --- 0.24006 0.24078 0.24698 0.24846 0.25173 Eigenvalues --- 0.25531 0.26104 0.27768 0.28845 0.29313 Eigenvalues --- 0.29872 0.30441 0.31695 0.32267 0.32682 Eigenvalues --- 0.33600 0.34304 0.34359 0.34760 0.35009 Eigenvalues --- 0.35064 0.35281 0.35362 0.35401 0.35433 Eigenvalues --- 0.35495 0.35645 0.35690 0.35968 0.36065 Eigenvalues --- 0.36489 0.36791 0.38886 0.40036 0.42204 Eigenvalues --- 0.42523 0.43534 0.45827 0.46038 0.46436 Eigenvalues --- 0.46751 0.47060 0.48075 0.49415 0.49727 Eigenvalues --- 0.50491 0.51805 0.52357 0.52852 0.53373 Eigenvalues --- 0.55081 0.55634 0.56728 0.59000 0.61066 Eigenvalues --- 0.64544 0.67600 1.29826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.78322290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66606 0.33394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 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 0.000030 0.000004 NO Predicted change in Energy=-2.277172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645123 5.301640 7.296121 2 9 0 -1.111905 7.922418 3.842341 3 9 0 3.888848 9.620139 3.882914 4 8 0 3.114667 5.624682 4.903596 5 1 0 3.256958 5.387651 3.965547 6 7 0 5.257047 7.456354 0.950440 7 7 0 4.349964 6.052620 2.458217 8 7 0 4.951460 7.088110 3.082312 9 7 0 2.054005 7.542736 8.479279 10 7 0 -0.390223 9.412802 15.447066 11 6 0 4.556473 6.319408 1.181189 12 6 0 5.483785 7.914213 2.169964 13 6 0 4.939324 7.173504 4.534687 14 6 0 3.539416 6.927130 5.063152 15 6 0 2.419423 8.005659 4.927138 16 6 0 1.063415 7.509848 4.594773 17 6 0 0.117150 8.360910 4.154746 18 6 0 0.345942 9.792206 4.256784 19 6 0 1.633657 10.180320 4.202848 20 6 0 2.659076 9.344710 4.365081 21 6 0 3.075018 7.578013 6.296460 22 6 0 2.295492 6.918094 7.364545 23 6 0 1.007633 5.523150 8.871719 24 6 0 1.323203 6.765208 9.351003 25 6 0 0.953170 7.318329 10.667593 26 6 0 0.298639 6.535033 11.627799 27 6 0 -0.050116 7.068847 12.858001 28 6 0 0.258094 8.404362 13.144479 29 6 0 0.915108 9.196523 12.196823 30 6 0 1.258188 8.651994 10.968348 31 6 0 -0.101053 8.962915 14.419929 32 1 0 4.188707 5.671967 0.398419 33 1 0 6.011341 8.818182 2.437779 34 1 0 0.834134 6.459046 4.721731 35 1 0 -0.485246 10.428275 4.556033 36 1 0 3.702316 8.371895 6.689599 37 1 0 0.442972 4.734770 9.347404 38 1 0 0.061661 5.497276 11.420415 39 1 0 -0.556145 6.459217 13.597923 40 1 0 1.151559 10.229640 12.425531 41 1 0 1.766507 9.256059 10.226446 42 1 0 5.325791 8.148514 4.820413 43 1 0 5.584423 6.391628 4.944412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137926 0.000000 3 F 5.944218 5.281234 0.000000 4 O 2.826321 4.926435 4.195810 0.000000 5 H 3.701099 5.052443 4.280195 0.977940 0.000000 6 N 7.612914 7.010268 3.892729 4.855127 4.167824 7 N 5.593339 5.936662 3.869054 2.772899 1.977091 8 N 5.646195 6.167504 2.860293 2.971953 2.557929 9 N 2.567014 5.627463 5.367386 4.193977 5.144440 10 N 9.353192 11.722274 12.332196 11.738776 12.701537 11 C 6.848665 6.463891 4.317391 4.051884 3.210851 12 C 6.916527 6.804413 2.896239 4.281053 3.816594 13 C 4.688406 6.136577 2.741228 2.421635 2.518639 14 C 3.349136 4.910780 2.960973 1.379217 1.911678 15 C 3.677409 3.695130 2.419951 2.480517 2.912058 16 C 3.537209 2.338458 3.597658 2.803008 3.116292 17 C 4.643498 1.341807 3.985632 4.127084 4.328332 18 C 5.575897 2.406904 3.566732 5.045043 5.287621 19 C 5.776677 3.572981 2.345644 4.841309 5.065677 20 C 5.095637 4.064046 1.349328 3.786314 4.021866 21 C 2.868065 4.865351 3.264629 2.399405 3.203739 22 C 1.743728 5.002493 4.686319 2.898316 3.849657 23 C 1.714051 5.961843 7.069293 4.493985 5.398921 24 C 2.543267 6.133045 6.680806 4.928445 5.885593 25 C 3.989067 7.156362 7.742635 6.384682 7.345227 26 C 4.700821 8.032921 9.076934 7.346677 8.293265 27 C 6.077118 9.118009 10.128016 8.681821 9.635294 28 C 6.764172 9.414826 10.021830 9.154167 10.116646 29 C 6.302374 8.690770 8.839891 8.413517 9.367266 30 C 4.985965 7.545171 7.619781 7.027969 7.980616 31 C 8.197726 10.676601 11.286272 10.585142 11.547850 32 H 7.361063 6.709815 5.274436 4.631675 3.697755 33 H 7.418451 7.315450 2.690079 4.966832 4.657171 34 H 2.936797 2.588794 4.475198 2.435173 2.754955 35 H 6.191038 2.679809 4.498764 6.012876 6.305605 36 H 3.745181 5.611206 3.077400 3.329012 4.065036 37 H 2.444232 6.548623 8.099478 5.260924 6.108122 38 H 4.422152 8.042746 9.405280 7.197639 8.111534 39 H 6.774827 9.880345 11.141401 9.474315 10.414926 40 H 7.130192 9.171570 8.991137 9.035427 9.972406 41 H 4.923309 7.128861 6.699051 6.583097 7.508987 42 H 5.270782 6.515495 2.260396 3.356444 3.554326 43 H 4.715580 6.956916 3.798031 2.586420 2.717212 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614005 6.142408 0.000000 10 N 15.680291 14.229209 13.668390 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811594 15.412791 12 C 1.322227 2.198675 1.340968 7.190886 14.595587 13 C 3.609401 2.432170 1.454933 4.901143 12.349030 14 C 4.488289 2.864863 2.437931 3.775625 11.377446 15 C 4.916094 3.692820 3.264428 3.600768 10.979209 16 C 5.556130 4.182079 4.193124 4.008957 11.113350 17 C 6.124079 5.111079 5.112796 4.808576 11.352550 18 C 6.364517 5.766415 5.468301 5.080064 11.220886 19 C 5.579167 5.240226 4.671742 5.041964 11.450660 20 C 4.687763 4.163303 3.463057 4.532091 11.494052 21 C 5.775464 4.322548 3.753903 2.410065 9.955296 22 C 7.085286 5.389059 5.041883 1.300433 8.874896 23 C 9.194644 7.251519 7.177751 2.308167 7.766504 24 C 9.301735 7.561717 7.250172 1.377869 6.863495 25 C 10.628521 8.974078 8.577633 2.459860 5.388403 26 C 11.808499 10.036294 9.745767 3.742987 4.831447 27 C 13.042475 11.337942 10.980902 4.881096 3.508996 28 C 13.212980 11.682049 11.180671 5.072651 2.595992 29 C 12.180384 10.794573 10.188810 4.225190 3.509237 30 C 10.852599 9.420093 8.847347 2.838880 4.832701 31 C 14.574159 13.090604 12.553260 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564872 16.168556 33 H 2.153070 3.226287 2.128831 7.333962 14.511207 34 H 5.897408 4.201159 4.476135 4.096540 11.191806 35 H 7.403145 6.850288 6.548765 5.492357 10.938684 36 H 6.016092 4.868581 4.027528 2.570484 9.722427 37 H 10.054419 8.028836 8.069451 3.351677 7.732016 38 H 11.851177 9.950826 9.796164 4.099222 5.634666 39 H 13.955154 12.179010 11.887274 5.847001 3.488627 40 H 12.498955 11.270520 10.564288 4.858679 3.489124 41 H 10.073088 8.790998 8.116808 2.463884 5.650745 42 H 3.931984 3.305296 2.070163 4.945590 12.132477 43 H 4.146399 2.796422 2.086419 5.126811 12.455104 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058740 3.622905 1.516482 0.000000 15 C 4.630611 4.123189 2.682611 1.560804 0.000000 16 C 5.027043 5.057952 3.890939 2.586410 1.481571 17 C 5.719909 5.739309 4.980728 3.820056 2.454232 18 C 6.264837 5.854836 5.294713 4.365451 2.817880 19 C 5.707882 4.908292 4.480903 3.867206 2.423051 20 C 4.784323 3.852770 3.153162 2.665895 1.471870 21 C 5.472184 4.789901 2.596750 1.469817 1.577253 22 C 6.610927 6.175851 3.881131 2.616073 2.671911 23 C 8.507206 8.406345 6.082081 4.783960 4.869879 24 C 8.797650 8.378423 6.036550 4.829439 4.723452 25 C 10.196739 9.648380 7.315936 6.184776 5.964490 26 C 11.283054 10.873753 8.500343 7.331505 7.180482 27 C 12.574986 12.065356 9.704793 8.582802 8.359116 28 C 12.881902 12.165034 9.877117 8.846306 8.506174 29 C 11.953306 11.093017 8.887927 7.932616 7.518606 30 C 10.588113 9.788337 7.558352 6.561287 6.185664 31 C 14.280928 13.503771 11.239457 10.244350 9.868243 32 H 1.080351 3.137398 4.463939 4.874089 5.393123 33 H 3.152702 1.080370 2.872492 4.071741 4.445107 34 H 5.139138 5.499843 4.171092 2.766626 2.224262 35 H 7.327434 6.902402 6.326132 5.358460 3.800512 36 H 5.940107 4.879570 2.758619 2.181562 2.210479 37 H 9.280034 9.329217 7.023307 5.722693 5.843271 38 H 11.212537 10.991444 8.603173 7.386071 7.349399 39 H 13.428839 13.007537 10.623212 9.478127 9.296666 40 H 12.382188 11.371281 9.271060 8.415049 7.923349 41 H 9.910828 8.973606 6.841047 5.935210 5.483837 42 H 4.145049 2.665471 1.087033 2.177577 2.911834 43 H 3.901762 3.166379 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063346 3.637682 2.650368 22 C 3.088660 4.138804 4.660412 4.590912 3.875235 23 C 4.716180 5.576350 6.321416 6.624161 6.135257 24 C 4.821172 5.567936 6.005732 6.185699 5.770425 25 C 6.076839 6.648539 6.898352 7.102604 6.836519 26 C 7.141331 7.695017 8.058739 8.378561 8.137138 27 C 8.349573 8.800230 9.030751 9.350296 9.200487 28 C 8.634013 8.990943 8.995829 9.219489 9.150235 29 C 7.788326 8.124653 7.982669 8.086273 8.024934 30 C 6.478032 6.914613 6.868578 6.946132 6.785682 31 C 10.000054 10.285135 10.206715 10.434560 10.433793 32 H 5.545687 6.157758 6.828630 6.428623 5.618116 33 H 5.553947 6.156181 6.029448 4.912738 3.902487 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381909 3.705899 2.727289 37 H 5.538367 6.341825 7.176453 7.585394 7.140462 38 H 7.186330 7.809828 8.357322 8.746162 8.445534 39 H 9.207797 9.656260 9.958888 10.339695 10.193581 40 H 8.290103 8.542133 8.220024 8.236951 8.247821 41 H 5.937957 6.355094 6.159734 6.095543 5.929599 42 H 4.315861 5.255300 5.274306 4.259281 2.957970 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100759 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488379 5.517935 4.955658 3.765172 2.422315 30 C 5.126484 4.131562 3.774691 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230376 32 H 6.297635 7.325572 9.051972 9.463353 10.891975 33 H 5.004941 6.456849 8.791469 8.601512 9.775709 34 H 2.958618 3.054629 4.257747 4.665092 6.008811 35 H 4.881450 5.285983 6.701798 6.299229 7.006566 36 H 1.085500 2.132661 4.487574 3.914677 4.948963 37 H 4.931526 3.482881 1.080120 2.213029 2.945840 38 H 6.297992 4.843429 2.718709 2.735252 2.162814 39 H 8.230943 6.870037 5.065435 4.654236 3.406310 40 H 6.949556 6.155363 5.899266 4.635134 3.406676 41 H 4.469097 3.733146 4.042993 2.677173 2.147307 42 H 2.751394 4.143580 6.477045 6.201653 7.348370 43 H 3.087500 4.117193 6.093029 6.141303 7.420382 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234805 13.615350 12.741322 11.366261 33 H 11.059123 12.181234 12.161601 11.016064 9.766816 34 H 6.927215 8.206866 8.663646 7.960988 6.633933 35 H 8.110591 8.966480 8.854953 7.865105 6.878410 36 H 6.272551 7.336747 7.316365 6.227202 4.935576 37 H 2.908949 4.244449 5.283736 5.315011 4.317022 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614876 9.729794 9.748697 8.658168 7.388910 43 H 8.522191 9.738149 9.983085 9.070138 7.753281 31 32 33 34 35 31 C 0.000000 32 H 15.027811 0.000000 33 H 13.451923 4.168890 0.000000 34 H 10.059770 5.528443 6.130695 0.000000 35 H 9.979545 7.858375 7.020330 4.186048 0.000000 36 H 8.635561 6.863318 4.858883 3.969630 5.129960 37 H 6.625985 9.746445 9.768516 4.952069 7.498988 38 H 4.586307 11.770617 11.274523 6.811320 8.469569 39 H 2.674192 14.048498 13.162273 8.984413 9.874929 40 H 2.674183 13.215448 11.196646 8.582929 8.040372 41 H 4.599892 10.737918 8.881086 6.244557 6.212735 42 H 11.057332 5.194254 2.568147 4.799898 6.247829 43 H 11.345553 4.809572 3.514774 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625588 2.241470 0.000000 39 H 8.337732 4.694558 2.459382 0.000000 40 H 6.546639 6.338025 4.959174 4.301959 0.000000 41 H 4.127758 4.792339 4.296570 4.958215 2.482336 42 H 2.485846 7.482594 8.848738 10.700261 8.921498 43 H 3.241830 6.968933 8.558001 10.611051 9.505144 41 42 43 41 H 0.000000 42 H 6.566609 0.000000 43 H 7.119082 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277574 0.0637770 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3785346226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000030 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2756 1237. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000173 -0.000001082 2 9 0.000000166 0.000001471 -0.000000080 3 9 0.000000279 0.000001305 0.000001003 4 8 0.000000033 0.000000928 -0.000000816 5 1 0.000000147 0.000001286 -0.000000869 6 7 0.000000398 0.000002581 0.000000067 7 7 0.000000246 0.000001881 -0.000000549 8 7 0.000000229 0.000001669 -0.000000035 9 7 -0.000000073 -0.000000702 -0.000000006 10 7 -0.000000437 -0.000003712 0.000000708 11 6 0.000000327 0.000002482 -0.000000393 12 6 0.000000236 0.000001969 0.000000284 13 6 0.000000104 0.000000970 -0.000000024 14 6 0.000000151 0.000000650 -0.000000215 15 6 0.000000139 0.000000879 0.000000250 16 6 0.000000127 0.000001084 -0.000000065 17 6 0.000000252 0.000001259 0.000000270 18 6 0.000000177 0.000001255 0.000000873 19 6 0.000000233 0.000001286 0.000001078 20 6 0.000000222 0.000001052 0.000000863 21 6 -0.000000037 0.000000233 -0.000000068 22 6 -0.000000073 -0.000000193 -0.000000271 23 6 -0.000000213 -0.000000803 -0.000001009 24 6 -0.000000151 -0.000001066 -0.000000401 25 6 -0.000000259 -0.000001638 -0.000000194 26 6 -0.000000307 -0.000002057 -0.000000586 27 6 -0.000000391 -0.000002555 -0.000000328 28 6 -0.000000346 -0.000002718 0.000000261 29 6 -0.000000254 -0.000002307 0.000000655 30 6 -0.000000234 -0.000001738 0.000000417 31 6 -0.000000427 -0.000003309 0.000000380 32 1 0.000000344 0.000002840 -0.000000719 33 1 0.000000288 0.000001859 0.000000793 34 1 0.000000106 0.000001056 -0.000000585 35 1 0.000000240 0.000001125 0.000001080 36 1 0.000000053 0.000000030 0.000000455 37 1 -0.000000232 -0.000001035 -0.000001378 38 1 -0.000000346 -0.000001937 -0.000001063 39 1 -0.000000444 -0.000002892 -0.000000684 40 1 -0.000000230 -0.000002438 0.000001115 41 1 -0.000000136 -0.000001476 0.000000737 42 1 0.000000138 0.000000823 0.000000451 43 1 0.000000073 0.000000777 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000031 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 31 57 58 59 60 116 DE= -2.77D-11 DEPred=-2.28D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00188 0.00264 0.00324 0.00781 Eigenvalues --- 0.01183 0.01372 0.01580 0.01655 0.01755 Eigenvalues --- 0.01816 0.01893 0.01926 0.02039 0.02083 Eigenvalues --- 0.02099 0.02146 0.02156 0.02173 0.02194 Eigenvalues --- 0.02206 0.02234 0.02249 0.02303 0.02304 Eigenvalues --- 0.02490 0.02549 0.02582 0.02626 0.02781 Eigenvalues --- 0.03024 0.03272 0.04302 0.05163 0.05703 Eigenvalues --- 0.05754 0.05913 0.06694 0.06741 0.07484 Eigenvalues --- 0.07875 0.08478 0.09144 0.10342 0.12322 Eigenvalues --- 0.13206 0.14097 0.15214 0.15839 0.15942 Eigenvalues --- 0.16001 0.16005 0.16028 0.16075 0.16211 Eigenvalues --- 0.16476 0.17058 0.18180 0.19649 0.20621 Eigenvalues --- 0.21993 0.22132 0.22801 0.22988 0.23799 Eigenvalues --- 0.24040 0.24063 0.24713 0.24843 0.25174 Eigenvalues --- 0.25517 0.26095 0.27762 0.28792 0.29294 Eigenvalues --- 0.29717 0.30409 0.31715 0.32224 0.32633 Eigenvalues --- 0.33416 0.34311 0.34435 0.34740 0.35001 Eigenvalues --- 0.35069 0.35285 0.35360 0.35387 0.35432 Eigenvalues --- 0.35481 0.35646 0.35690 0.35966 0.36070 Eigenvalues --- 0.36445 0.36767 0.38961 0.40071 0.42213 Eigenvalues --- 0.42522 0.43341 0.45584 0.45837 0.46440 Eigenvalues --- 0.46828 0.47051 0.48202 0.49606 0.49842 Eigenvalues --- 0.50772 0.51847 0.52506 0.52859 0.53484 Eigenvalues --- 0.55118 0.56037 0.56722 0.59015 0.61554 Eigenvalues --- 0.64539 0.67414 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.33589752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70051 0.29949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.940611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645099 5.301651 7.296113 2 9 0 -1.111904 7.922408 3.842311 3 9 0 3.888845 9.620143 3.882915 4 8 0 3.114664 5.624686 4.903599 5 1 0 3.256965 5.387651 3.965553 6 7 0 5.257057 7.456350 0.950448 7 7 0 4.349981 6.052613 2.458227 8 7 0 4.951464 7.088111 3.082321 9 7 0 2.053997 7.542741 8.479279 10 7 0 -0.390191 9.412788 15.447085 11 6 0 4.556493 6.319398 1.181198 12 6 0 5.483784 7.914217 2.169971 13 6 0 4.939320 7.173510 4.534695 14 6 0 3.539411 6.927134 5.063154 15 6 0 2.419416 8.005661 4.927132 16 6 0 1.063411 7.509846 4.594761 17 6 0 0.117147 8.360904 4.154723 18 6 0 0.345935 9.792201 4.256757 19 6 0 1.633650 10.180318 4.202828 20 6 0 2.659069 9.344712 4.365073 21 6 0 3.075005 7.578020 6.296458 22 6 0 2.295478 6.918101 7.364542 23 6 0 1.007613 5.523159 8.871714 24 6 0 1.323193 6.765214 9.351002 25 6 0 0.953168 7.318330 10.667595 26 6 0 0.298636 6.535035 11.627801 27 6 0 -0.050111 7.068845 12.858006 28 6 0 0.258109 8.404356 13.144490 29 6 0 0.915125 9.196517 12.196835 30 6 0 1.258196 8.651992 10.968356 31 6 0 -0.101029 8.962904 14.419944 32 1 0 4.188737 5.671951 0.398430 33 1 0 6.011329 8.818192 2.437785 34 1 0 0.834132 6.459045 4.721720 35 1 0 -0.485257 10.428270 4.555995 36 1 0 3.702301 8.371903 6.689598 37 1 0 0.442949 4.734781 9.347396 38 1 0 0.061650 5.497280 11.420412 39 1 0 -0.556142 6.459214 13.597928 40 1 0 1.151584 10.229631 12.425548 41 1 0 1.766517 9.256058 10.226456 42 1 0 5.325784 8.148522 4.820420 43 1 0 5.584420 6.391637 4.944425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137916 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826323 4.926433 4.195810 0.000000 5 H 3.701100 5.052446 4.280197 0.977940 0.000000 6 N 7.612913 7.010260 3.892733 4.855125 4.167822 7 N 5.593342 5.936667 3.869064 2.772900 1.977091 8 N 5.646197 6.167501 2.860296 2.971952 2.557927 9 N 2.567014 5.627482 5.367385 4.193977 5.144441 10 N 9.353192 11.722324 12.332200 11.738774 12.701538 11 C 6.848665 6.463891 4.317400 4.051884 3.210849 12 C 6.916526 6.804402 2.896237 4.281051 3.816591 13 C 4.688409 6.136575 2.741227 2.421635 2.518637 14 C 3.349137 4.910780 2.960973 1.379217 1.911678 15 C 3.677405 3.695130 2.419951 2.480518 2.912062 16 C 3.537201 2.338458 3.597659 2.803007 3.116296 17 C 4.643490 1.341807 3.985633 4.127083 4.328335 18 C 5.575890 2.406904 3.566732 5.045042 5.287624 19 C 5.776672 3.572982 2.345644 4.841309 5.065680 20 C 5.095633 4.064046 1.349328 3.786314 4.021869 21 C 2.868065 4.865352 3.264627 2.399405 3.203740 22 C 1.743728 5.002499 4.686317 2.898316 3.849658 23 C 1.714051 5.961849 7.069291 4.493986 5.398923 24 C 2.543267 6.133064 6.680805 4.928445 5.885594 25 C 3.989067 7.156392 7.742636 6.384681 7.345229 26 C 4.700821 8.032950 9.076935 7.346676 8.293265 27 C 6.077118 9.118045 10.128018 8.681820 9.635295 28 C 6.764172 9.414869 10.021833 9.154166 10.116647 29 C 6.302374 8.690816 8.839894 8.413516 9.367267 30 C 4.985965 7.545210 7.619784 7.027968 7.980618 31 C 8.197726 10.676649 11.286276 10.585141 11.547851 32 H 7.361064 6.709819 5.274447 4.631675 3.697755 33 H 7.418449 7.315434 2.690068 4.966829 4.657168 34 H 2.936788 2.588793 4.475199 2.435172 2.754959 35 H 6.191033 2.679809 4.498764 6.012876 6.305608 36 H 3.745182 5.611209 3.077396 3.329011 4.065036 37 H 2.444232 6.548626 8.099476 5.260925 6.108123 38 H 4.422151 8.042767 9.405279 7.197637 8.111534 39 H 6.774827 9.880378 11.141402 9.474313 10.414926 40 H 7.130193 9.171620 8.991142 9.035426 9.972408 41 H 4.923310 7.128901 6.699055 6.583097 7.508989 42 H 5.270785 6.515494 2.260393 3.356444 3.554324 43 H 4.715586 6.956915 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614008 6.142407 0.000000 10 N 15.680291 14.229211 13.668387 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412795 12 C 1.322227 2.198675 1.340968 7.190883 14.595583 13 C 3.609402 2.432169 1.454933 4.901139 12.349021 14 C 4.488288 2.864866 2.437931 3.775624 11.377445 15 C 4.916093 3.692828 3.264429 3.600774 10.979221 16 C 5.556126 4.182087 4.193124 4.008969 11.113374 17 C 6.124073 5.111085 5.112794 4.808593 11.352589 18 C 6.364511 5.766422 5.468299 5.080083 11.220930 19 C 5.579163 5.240233 4.671742 5.041978 11.450691 20 C 4.687762 4.163312 3.463058 4.532097 11.494068 21 C 5.775463 4.322551 3.753903 2.410065 9.955297 22 C 7.085285 5.389062 5.041883 1.300433 8.874896 23 C 9.194643 7.251521 7.177751 2.308167 7.766503 24 C 9.301735 7.561719 7.250171 1.377869 6.863495 25 C 10.628521 8.974080 8.577632 2.459860 5.388403 26 C 11.808498 10.036295 9.745765 3.742987 4.831447 27 C 13.042474 11.337943 10.980900 4.881096 3.508996 28 C 13.212981 11.682052 11.180668 5.072651 2.595992 29 C 12.180385 10.794576 10.188807 4.225190 3.509237 30 C 10.852600 9.420096 8.847345 2.838880 4.832701 31 C 14.574159 13.090606 12.553256 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168564 33 H 2.153070 3.226287 2.128831 7.333956 14.511199 34 H 5.897404 4.201165 4.476134 4.096549 11.191828 35 H 7.403137 6.850295 6.548764 5.492381 10.938742 36 H 6.016091 4.868583 4.027528 2.570481 9.722423 37 H 10.054418 8.028838 8.069451 3.351677 7.732016 38 H 11.851175 9.950826 9.796162 4.099222 5.634666 39 H 13.955153 12.179011 11.887271 5.847001 3.488628 40 H 12.498956 11.270524 10.564285 4.858679 3.489124 41 H 10.073090 8.791003 8.116806 2.463884 5.650745 42 H 3.931985 3.305296 2.070163 4.945585 12.132467 43 H 4.146400 2.796418 2.086419 5.126804 12.455087 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622903 1.516482 0.000000 15 C 4.630616 4.123185 2.682611 1.560804 0.000000 16 C 5.027046 5.057945 3.890938 2.586410 1.481570 17 C 5.719911 5.739300 4.980726 3.820056 2.454232 18 C 6.264840 5.854826 5.294713 4.365452 2.817881 19 C 5.707886 4.908284 4.480902 3.867207 2.423051 20 C 4.784329 3.852766 3.153162 2.665896 1.471870 21 C 5.472186 4.789899 2.596750 1.469817 1.577253 22 C 6.610929 6.175849 3.881130 2.616073 2.671912 23 C 8.507207 8.406344 6.082081 4.783960 4.869879 24 C 8.797652 8.378420 6.036547 4.829439 4.723456 25 C 10.196742 9.648377 7.315931 6.184775 5.964497 26 C 11.283056 10.873750 8.500339 7.331504 7.180488 27 C 12.574988 12.065353 9.704787 8.582801 8.359124 28 C 12.881906 12.165031 9.877110 8.846305 8.506184 29 C 11.953311 11.093013 8.887919 7.932615 7.518617 30 C 10.588117 9.788334 7.558345 6.561287 6.185674 31 C 14.280932 13.503767 11.239449 10.244349 9.868254 32 H 1.080351 3.137398 4.463938 4.874091 5.393130 33 H 3.152702 1.080370 2.872493 4.071738 4.445099 34 H 5.139141 5.499837 4.171092 2.766626 2.224262 35 H 7.327436 6.902392 6.326132 5.358461 3.800513 36 H 5.940109 4.879568 2.758618 2.181562 2.210479 37 H 9.280035 9.329215 7.023308 5.722693 5.843270 38 H 11.212537 10.991441 8.603169 7.386070 7.349402 39 H 13.428840 13.007533 10.623206 9.478125 9.296673 40 H 12.382194 11.371277 9.271051 8.415049 7.923362 41 H 9.910833 8.973603 6.841040 5.935210 5.483849 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063349 3.637684 2.650368 22 C 3.088663 4.138809 4.660418 4.590916 3.875236 23 C 4.716182 5.576354 6.321421 6.624164 6.135257 24 C 4.821182 5.567952 6.005749 6.185710 5.770430 25 C 6.076854 6.648563 6.898378 7.102622 6.836527 26 C 7.141344 7.695039 8.058763 8.378578 8.137146 27 C 8.349589 8.800258 9.030782 9.350317 9.200497 28 C 8.634033 8.990977 8.995867 9.219516 9.150248 29 C 7.788349 8.124690 7.982710 8.086302 8.024948 30 C 6.478052 6.914646 6.868615 6.946158 6.785695 31 C 10.000077 10.285172 10.206757 10.434590 10.433808 32 H 5.545693 6.157764 6.828637 6.428631 5.618124 33 H 5.553936 6.156165 6.029432 4.912722 3.902475 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390791 4.381913 3.705902 2.727289 37 H 5.538367 6.341827 7.176456 7.585395 7.140462 38 H 7.186339 7.809844 8.357339 8.746173 8.445539 39 H 9.207812 9.656286 9.958916 10.339714 10.193590 40 H 8.290128 8.542174 8.220070 8.236985 8.247838 41 H 5.937979 6.355128 6.159773 6.095572 5.929613 42 H 4.315861 5.255298 5.274306 4.259281 2.957969 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100759 4.723292 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488380 5.517935 4.955658 3.765172 2.422315 30 C 5.126485 4.131562 3.774691 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230375 32 H 6.297637 7.325575 9.051974 9.463357 10.891980 33 H 5.004936 6.456844 8.791465 8.601507 9.775703 34 H 2.958617 3.054631 4.257748 4.665101 6.008824 35 H 4.881455 5.285991 6.701806 6.299251 7.006600 36 H 1.085500 2.132661 4.487573 3.914675 4.948960 37 H 4.931526 3.482881 1.080120 2.213029 2.945840 38 H 6.297991 4.843429 2.718709 2.735252 2.162814 39 H 8.230942 6.870037 5.065434 4.654236 3.406310 40 H 6.949556 6.155363 5.899266 4.635134 3.406676 41 H 4.469098 3.733147 4.042993 2.677174 2.147307 42 H 2.751394 4.143580 6.477045 6.201650 7.348364 43 H 3.087500 4.117192 6.093030 6.141298 7.420373 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915392 13.234810 13.615356 12.741330 11.366269 33 H 11.059117 12.181227 12.161593 11.016056 9.766809 34 H 6.927227 8.206881 8.663665 7.961008 6.633951 35 H 8.110623 8.966520 8.855002 7.865158 6.878457 36 H 6.272549 7.336744 7.316361 6.227198 4.935572 37 H 2.908949 4.244448 5.283736 5.315011 4.317022 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614871 9.729787 9.748689 8.658159 7.388902 43 H 8.522182 9.738137 9.983070 9.070123 7.753268 31 32 33 34 35 31 C 0.000000 32 H 15.027819 0.000000 33 H 13.451915 4.168890 0.000000 34 H 10.059790 5.528448 6.130686 0.000000 35 H 9.979600 7.858380 7.020313 4.186048 0.000000 36 H 8.635557 6.863321 4.858879 3.969630 5.129966 37 H 6.625985 9.746447 9.768513 4.952069 7.498994 38 H 4.586307 11.770618 11.274517 6.811328 8.469592 39 H 2.674192 14.048502 13.162266 8.984426 9.874967 40 H 2.674183 13.215458 11.196638 8.582951 8.040433 41 H 4.599892 10.737927 8.881079 6.244576 6.212784 42 H 11.057323 5.194254 2.568147 4.799897 6.247830 43 H 11.345537 4.809569 3.514779 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625587 2.241470 0.000000 39 H 8.337729 4.694557 2.459382 0.000000 40 H 6.546635 6.338025 4.959174 4.301959 0.000000 41 H 4.127754 4.792339 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848734 10.700255 8.921487 43 H 3.241829 6.968935 8.557994 10.611040 9.505127 41 42 43 41 H 0.000000 42 H 6.566601 0.000000 43 H 7.119069 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3779474790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000016 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2831. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2505 1388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2474 1733. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000088 -0.000000169 -0.000001026 2 9 0.000000309 0.000001508 0.000000005 3 9 0.000000275 0.000001275 0.000000993 4 8 0.000000045 0.000000838 -0.000000781 5 1 0.000000090 0.000001278 -0.000000947 6 7 0.000000361 0.000002553 0.000000158 7 7 0.000000179 0.000001957 -0.000000533 8 7 0.000000227 0.000001580 -0.000000090 9 7 -0.000000126 -0.000000653 -0.000000031 10 7 -0.000000498 -0.000003700 0.000000663 11 6 0.000000292 0.000002488 -0.000000416 12 6 0.000000322 0.000001996 0.000000358 13 6 0.000000153 0.000000960 -0.000000042 14 6 0.000000082 0.000000747 -0.000000227 15 6 0.000000271 0.000000945 0.000000233 16 6 0.000000113 0.000001043 -0.000000147 17 6 -0.000000001 0.000001350 0.000000130 18 6 0.000000334 0.000001262 0.000000886 19 6 0.000000269 0.000001068 0.000001180 20 6 0.000000061 0.000001256 0.000000751 21 6 0.000000054 0.000000260 0.000000053 22 6 -0.000000040 -0.000000236 -0.000000276 23 6 -0.000000157 -0.000000844 -0.000000984 24 6 -0.000000192 -0.000001115 -0.000000458 25 6 -0.000000218 -0.000001642 -0.000000202 26 6 -0.000000344 -0.000002047 -0.000000522 27 6 -0.000000349 -0.000002497 -0.000000354 28 6 -0.000000385 -0.000002688 0.000000318 29 6 -0.000000325 -0.000002374 0.000000698 30 6 -0.000000199 -0.000001723 0.000000446 31 6 -0.000000335 -0.000003351 0.000000320 32 1 0.000000315 0.000002836 -0.000000738 33 1 0.000000335 0.000001862 0.000000774 34 1 0.000000085 0.000000944 -0.000000579 35 1 0.000000232 0.000001123 0.000001133 36 1 0.000000039 0.000000063 0.000000453 37 1 -0.000000229 -0.000001013 -0.000001380 38 1 -0.000000336 -0.000001957 -0.000001066 39 1 -0.000000435 -0.000002889 -0.000000688 40 1 -0.000000259 -0.000002426 0.000001099 41 1 -0.000000150 -0.000001469 0.000000711 42 1 0.000000150 0.000000838 0.000000444 43 1 0.000000075 0.000000767 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000042 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 31 57 58 59 60 117 DE= 8.19D-12 DEPred=-7.94D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00182 0.00253 0.00343 0.00794 Eigenvalues --- 0.01108 0.01379 0.01584 0.01658 0.01755 Eigenvalues --- 0.01824 0.01907 0.01919 0.02042 0.02083 Eigenvalues --- 0.02100 0.02149 0.02162 0.02173 0.02194 Eigenvalues --- 0.02206 0.02230 0.02236 0.02304 0.02308 Eigenvalues --- 0.02484 0.02550 0.02581 0.02628 0.02797 Eigenvalues --- 0.03038 0.03263 0.04279 0.05190 0.05690 Eigenvalues --- 0.05757 0.05894 0.06689 0.06741 0.07486 Eigenvalues --- 0.07960 0.08527 0.09137 0.10236 0.12315 Eigenvalues --- 0.13179 0.14275 0.15186 0.15850 0.15947 Eigenvalues --- 0.16001 0.16005 0.16032 0.16079 0.16214 Eigenvalues --- 0.16464 0.17043 0.18174 0.19725 0.20607 Eigenvalues --- 0.21995 0.22116 0.22784 0.22978 0.23779 Eigenvalues --- 0.24014 0.24086 0.24712 0.24851 0.25175 Eigenvalues --- 0.25539 0.26101 0.27767 0.28923 0.29319 Eigenvalues --- 0.29821 0.30448 0.31766 0.32276 0.32709 Eigenvalues --- 0.33573 0.34329 0.34504 0.34747 0.35003 Eigenvalues --- 0.35075 0.35282 0.35371 0.35412 0.35433 Eigenvalues --- 0.35499 0.35646 0.35683 0.35969 0.36071 Eigenvalues --- 0.36605 0.36831 0.38908 0.40083 0.42219 Eigenvalues --- 0.42523 0.43203 0.45816 0.45923 0.46435 Eigenvalues --- 0.46807 0.47107 0.48130 0.49509 0.49906 Eigenvalues --- 0.50666 0.51842 0.52427 0.52855 0.53419 Eigenvalues --- 0.55133 0.55748 0.56782 0.58983 0.61226 Eigenvalues --- 0.64556 0.67738 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.81075924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56347 0.43653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 0.00000 -0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 -0.00000 0.00000 0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94949 0.00000 -0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 0.00000 0.00000 0.00000 0.00000 2.78143 R25 2.98058 -0.00000 0.00000 -0.00000 0.00000 2.98058 R26 2.54472 0.00000 -0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 -0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54360 -0.00000 -0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.181230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645127 5.301638 7.296122 2 9 0 -1.111907 7.922418 3.842349 3 9 0 3.888846 9.620139 3.882909 4 8 0 3.114668 5.624682 4.903595 5 1 0 3.256959 5.387651 3.965546 6 7 0 5.257048 7.456352 0.950438 7 7 0 4.349965 6.052620 2.458217 8 7 0 4.951460 7.088110 3.082311 9 7 0 2.054006 7.542736 8.479279 10 7 0 -0.390227 9.412804 15.447063 11 6 0 4.556474 6.319407 1.181188 12 6 0 5.483785 7.914213 2.169962 13 6 0 4.939324 7.173505 4.534685 14 6 0 3.539416 6.927130 5.063151 15 6 0 2.419423 8.005658 4.927138 16 6 0 1.063415 7.509848 4.594775 17 6 0 0.117148 8.360910 4.154751 18 6 0 0.345940 9.792206 4.256791 19 6 0 1.633656 10.180319 4.202851 20 6 0 2.659075 9.344710 4.365081 21 6 0 3.075019 7.578013 6.296460 22 6 0 2.295494 6.918094 7.364545 23 6 0 1.007636 5.523148 8.871720 24 6 0 1.323204 6.765208 9.351003 25 6 0 0.953171 7.318329 10.667592 26 6 0 0.298635 6.535035 11.627797 27 6 0 -0.050121 7.068849 12.857998 28 6 0 0.258092 8.404363 13.144478 29 6 0 0.915111 9.196522 12.196823 30 6 0 1.258192 8.651992 10.968349 31 6 0 -0.101056 8.962916 14.419926 32 1 0 4.188708 5.671966 0.398419 33 1 0 6.011341 8.818182 2.437776 34 1 0 0.834135 6.459046 4.721733 35 1 0 -0.485247 10.428275 4.556042 36 1 0 3.702318 8.371895 6.689599 37 1 0 0.442977 4.734768 9.347405 38 1 0 0.061654 5.497278 11.420411 39 1 0 -0.556154 6.459220 13.597919 40 1 0 1.151564 10.229639 12.425532 41 1 0 1.766514 9.256057 10.226449 42 1 0 5.325790 8.148516 4.820411 43 1 0 5.584424 6.391630 4.944411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137925 0.000000 3 F 5.944219 5.281234 0.000000 4 O 2.826321 4.926436 4.195810 0.000000 5 H 3.701099 5.052446 4.280194 0.977940 0.000000 6 N 7.612914 7.010275 3.892729 4.855127 4.167824 7 N 5.593339 5.936666 3.869053 2.772898 1.977091 8 N 5.646195 6.167507 2.860293 2.971953 2.557929 9 N 2.567014 5.627458 5.367388 4.193978 5.144441 10 N 9.353192 11.722264 12.332198 11.738776 12.701537 11 C 6.848665 6.463897 4.317390 4.051884 3.210850 12 C 6.916528 6.804417 2.896239 4.281053 3.816594 13 C 4.688406 6.136578 2.741228 2.421635 2.518639 14 C 3.349136 4.910781 2.960974 1.379217 1.911678 15 C 3.677410 3.695131 2.419951 2.480517 2.912059 16 C 3.537210 2.338458 3.597658 2.803009 3.116293 17 C 4.643498 1.341807 3.985632 4.127085 4.328334 18 C 5.575896 2.406904 3.566732 5.045043 5.287623 19 C 5.776676 3.572981 2.345644 4.841309 5.065678 20 C 5.095638 4.064046 1.349328 3.786314 4.021867 21 C 2.868065 4.865350 3.264631 2.399405 3.203739 22 C 1.743728 5.002491 4.686321 2.898316 3.849657 23 C 1.714051 5.961840 7.069295 4.493985 5.398921 24 C 2.543267 6.133040 6.680808 4.928446 5.885594 25 C 3.989067 7.156355 7.742638 6.384682 7.345228 26 C 4.700821 8.032911 9.076936 7.346677 8.293265 27 C 6.077118 9.117999 10.128018 8.681822 9.635295 28 C 6.764173 9.414817 10.021833 9.154168 10.116646 29 C 6.302374 8.690764 8.839893 8.413517 9.367266 30 C 4.985965 7.545166 7.619784 7.027969 7.980616 31 C 8.197726 10.676592 11.286275 10.585143 11.547850 32 H 7.361064 6.709822 5.274435 4.631675 3.697755 33 H 7.418452 7.315455 2.690080 4.966832 4.657171 34 H 2.936798 2.588794 4.475197 2.435173 2.754956 35 H 6.191037 2.679809 4.498764 6.012876 6.305606 36 H 3.745181 5.611206 3.077404 3.329012 4.065036 37 H 2.444232 6.548620 8.099480 5.260924 6.108122 38 H 4.422152 8.042735 9.405281 7.197640 8.111535 39 H 6.774827 9.880332 11.141402 9.474315 10.414926 40 H 7.130192 9.171565 8.991141 9.035427 9.972406 41 H 4.923310 7.128859 6.699055 6.583097 7.508987 42 H 5.270782 6.515495 2.260397 3.356445 3.554326 43 H 4.715579 6.956918 3.798031 2.586421 2.717213 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614005 6.142409 0.000000 10 N 15.680292 14.229209 13.668391 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811595 15.412792 12 C 1.322227 2.198674 1.340968 7.190887 14.595588 13 C 3.609402 2.432170 1.454933 4.901144 12.349031 14 C 4.488290 2.864863 2.437932 3.775625 11.377447 15 C 4.916096 3.692821 3.264429 3.600768 10.979208 16 C 5.556133 4.182082 4.193126 4.008955 11.113346 17 C 6.124085 5.111083 5.112799 4.808572 11.352542 18 C 6.364523 5.766419 5.468304 5.080060 11.220877 19 C 5.579172 5.240228 4.671744 5.041961 11.450654 20 C 4.687766 4.163304 3.463058 4.532090 11.494051 21 C 5.775465 4.322548 3.753903 2.410065 9.955296 22 C 7.085287 5.389059 5.041884 1.300433 8.874895 23 C 9.194644 7.251519 7.177751 2.308167 7.766503 24 C 9.301736 7.561717 7.250173 1.377869 6.863495 25 C 10.628522 8.974078 8.577634 2.459860 5.388403 26 C 11.808500 10.036294 9.745768 3.742987 4.831447 27 C 13.042476 11.337942 10.980903 4.881096 3.508996 28 C 13.212981 11.682050 11.180671 5.072651 2.595991 29 C 12.180385 10.794573 10.188810 4.225189 3.509237 30 C 10.852601 9.420093 8.847347 2.838880 4.832701 31 C 14.574160 13.090604 12.553260 6.477075 1.158028 32 H 2.151770 2.100873 3.128983 8.564872 16.168556 33 H 2.153070 3.226287 2.128831 7.333963 14.511209 34 H 5.897410 4.201160 4.476136 4.096538 11.191803 35 H 7.403152 6.850292 6.548768 5.492351 10.938672 36 H 6.016093 4.868581 4.027529 2.570484 9.722427 37 H 10.054419 8.028835 8.069451 3.351677 7.732016 38 H 11.851178 9.950826 9.796166 4.099222 5.634666 39 H 13.955155 12.179010 11.887276 5.847001 3.488627 40 H 12.498956 11.270520 10.564288 4.858679 3.489124 41 H 10.073089 8.790998 8.116808 2.463883 5.650745 42 H 3.931985 3.305295 2.070163 4.945590 12.132478 43 H 4.146399 2.796423 2.086419 5.126811 12.455105 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058740 3.622906 1.516482 0.000000 15 C 4.630613 4.123190 2.682610 1.560804 0.000000 16 C 5.027046 5.057954 3.890939 2.586411 1.481571 17 C 5.719915 5.739313 4.980728 3.820057 2.454232 18 C 6.264843 5.854841 5.294713 4.365452 2.817880 19 C 5.707886 4.908296 4.480902 3.867206 2.423050 20 C 4.784324 3.852773 3.153162 2.665895 1.471870 21 C 5.472185 4.789902 2.596749 1.469817 1.577253 22 C 6.610928 6.175852 3.881131 2.616073 2.671911 23 C 8.507206 8.406346 6.082081 4.783960 4.869879 24 C 8.797650 8.378424 6.036550 4.829439 4.723451 25 C 10.196740 9.648381 7.315937 6.184776 5.964489 26 C 11.283055 10.873755 8.500345 7.331506 7.180480 27 C 12.574986 12.065358 9.704795 8.582802 8.359114 28 C 12.881903 12.165036 9.877118 8.846306 8.506173 29 C 11.953307 11.093018 8.887927 7.932616 7.518605 30 C 10.588113 9.788338 7.558352 6.561287 6.185663 31 C 14.280929 13.503772 11.239458 10.244350 9.868241 32 H 1.080351 3.137398 4.463939 4.874090 5.393125 33 H 3.152702 1.080370 2.872492 4.071742 4.445109 34 H 5.139140 5.499845 4.171093 2.766626 2.224262 35 H 7.327440 6.902407 6.326132 5.358459 3.800512 36 H 5.940108 4.879571 2.758618 2.181562 2.210479 37 H 9.280034 9.329217 7.023307 5.722693 5.843271 38 H 11.212538 10.991446 8.603175 7.386072 7.349397 39 H 13.428839 13.007539 10.623214 9.478127 9.296664 40 H 12.382189 11.371282 9.271059 8.415049 7.923349 41 H 9.910829 8.973607 6.841046 5.935210 5.483838 42 H 4.145049 2.665471 1.087033 2.177576 2.911833 43 H 3.901762 3.166378 1.093324 2.117290 3.552832 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734815 4.063345 3.637681 2.650368 22 C 3.088659 4.138802 4.660409 4.590910 3.875235 23 C 4.716179 5.576348 6.321413 6.624159 6.135257 24 C 4.821170 5.567932 6.005727 6.185696 5.770425 25 C 6.076836 6.648534 6.898346 7.102600 6.836518 26 C 7.141326 7.695009 8.058730 8.378556 8.137137 27 C 8.349568 8.800222 9.030742 9.350290 9.200485 28 C 8.634009 8.990936 8.995822 9.219484 9.150234 29 C 7.788324 8.124648 7.982663 8.086270 8.024933 30 C 6.478030 6.914610 6.868574 6.946130 6.785682 31 C 10.000050 10.285128 10.206707 10.434555 10.433792 32 H 5.545690 6.157764 6.828637 6.428627 5.618117 33 H 5.553950 6.156185 6.029453 4.912742 3.902489 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390788 4.381908 3.705898 2.727290 37 H 5.538366 6.341823 7.176451 7.585393 7.140463 38 H 7.186325 7.809819 8.357313 8.746156 8.445532 39 H 9.207791 9.656250 9.958878 10.339688 10.193579 40 H 8.290102 8.542130 8.220019 8.236949 8.247821 41 H 5.937957 6.355093 6.159732 6.095543 5.929600 42 H 4.315861 5.255299 5.274305 4.259280 2.957969 43 H 4.670351 5.864532 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100760 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488379 5.517935 4.955658 3.765172 2.422315 30 C 5.126484 4.131562 3.774692 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230375 32 H 6.297635 7.325573 9.051972 9.463353 10.891976 33 H 5.004942 6.456850 8.791470 8.601513 9.775710 34 H 2.958617 3.054628 4.257746 4.665090 6.008809 35 H 4.881448 5.285979 6.701794 6.299223 7.006558 36 H 1.085500 2.132661 4.487574 3.914677 4.948963 37 H 4.931527 3.482881 1.080120 2.213029 2.945841 38 H 6.297992 4.843429 2.718709 2.735252 2.162814 39 H 8.230943 6.870037 5.065435 4.654236 3.406310 40 H 6.949556 6.155363 5.899267 4.635134 3.406676 41 H 4.469097 3.733146 4.042993 2.677173 2.147307 42 H 2.751393 4.143580 6.477045 6.201653 7.348370 43 H 3.087500 4.117193 6.093029 6.141303 7.420383 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234805 13.615350 12.741322 11.366262 33 H 11.059125 12.181236 12.161602 11.016066 9.766817 34 H 6.927211 8.206862 8.663643 7.960987 6.633932 35 H 8.110580 8.966468 8.854942 7.865097 6.878404 36 H 6.272552 7.336748 7.316365 6.227202 4.935576 37 H 2.908949 4.244449 5.283736 5.315011 4.317022 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614878 9.729795 9.748698 8.658168 7.388910 43 H 8.522193 9.738151 9.983085 9.070137 7.753280 31 32 33 34 35 31 C 0.000000 32 H 15.027811 0.000000 33 H 13.451924 4.168890 0.000000 34 H 10.059767 5.528445 6.130697 0.000000 35 H 9.979534 7.858382 7.020335 4.186048 0.000000 36 H 8.635561 6.863319 4.858884 3.969630 5.129957 37 H 6.625986 9.746445 9.768516 4.952069 7.498985 38 H 4.586307 11.770617 11.274525 6.811315 8.469557 39 H 2.674192 14.048498 13.162275 8.984408 9.874916 40 H 2.674183 13.215449 11.196647 8.582928 8.040366 41 H 4.599892 10.737919 8.881087 6.244558 6.212732 42 H 11.057333 5.194254 2.568147 4.799898 6.247827 43 H 11.345554 4.809572 3.514773 4.755984 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625590 2.241469 0.000000 39 H 8.337733 4.694557 2.459382 0.000000 40 H 6.546639 6.338025 4.959174 4.301959 0.000000 41 H 4.127757 4.792340 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848740 10.700264 8.921497 43 H 3.241829 6.968933 8.558004 10.611054 9.505142 41 42 43 41 H 0.000000 42 H 6.566608 0.000000 43 H 7.119080 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277574 0.0637770 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3785346985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000020 -0.000012 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2232 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3183 1147. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000131 -0.000000109 -0.000001104 2 9 0.000000134 0.000001439 -0.000000112 3 9 0.000000218 0.000001313 0.000001070 4 8 0.000000053 0.000000921 -0.000000803 5 1 0.000000149 0.000001261 -0.000000891 6 7 0.000000369 0.000002574 0.000000107 7 7 0.000000303 0.000001833 -0.000000536 8 7 0.000000185 0.000001659 -0.000000059 9 7 -0.000000008 -0.000000751 -0.000000041 10 7 -0.000000392 -0.000003746 0.000000675 11 6 0.000000376 0.000002489 -0.000000388 12 6 0.000000211 0.000002007 0.000000285 13 6 0.000000083 0.000000962 -0.000000009 14 6 0.000000097 0.000000713 -0.000000169 15 6 0.000000065 0.000000973 0.000000175 16 6 0.000000170 0.000001079 -0.000000029 17 6 0.000000304 0.000001285 0.000000281 18 6 0.000000140 0.000001168 0.000000820 19 6 0.000000306 0.000001346 0.000001062 20 6 0.000000260 0.000000958 0.000000885 21 6 -0.000000002 0.000000210 0.000000008 22 6 -0.000000051 -0.000000185 -0.000000291 23 6 -0.000000225 -0.000000823 -0.000001007 24 6 -0.000000169 -0.000001036 -0.000000373 25 6 -0.000000262 -0.000001618 -0.000000192 26 6 -0.000000314 -0.000002038 -0.000000614 27 6 -0.000000390 -0.000002656 -0.000000369 28 6 -0.000000314 -0.000002748 0.000000210 29 6 -0.000000205 -0.000002278 0.000000580 30 6 -0.000000234 -0.000001790 0.000000389 31 6 -0.000000506 -0.000003203 0.000000585 32 1 0.000000361 0.000002827 -0.000000721 33 1 0.000000273 0.000001878 0.000000782 34 1 0.000000100 0.000001069 -0.000000582 35 1 0.000000226 0.000001153 0.000001061 36 1 0.000000024 0.000000024 0.000000432 37 1 -0.000000253 -0.000001034 -0.000001372 38 1 -0.000000351 -0.000001935 -0.000001063 39 1 -0.000000443 -0.000002895 -0.000000659 40 1 -0.000000229 -0.000002420 0.000001132 41 1 -0.000000152 -0.000001471 0.000000731 42 1 0.000000142 0.000000824 0.000000441 43 1 0.000000083 0.000000768 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003746 RMS 0.000001088 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 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 31 57 58 59 60 118 DE= 2.32D-11 DEPred=-1.18D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 ITU= 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00188 0.00309 0.00320 0.00777 Eigenvalues --- 0.01249 0.01387 0.01585 0.01657 0.01757 Eigenvalues --- 0.01814 0.01887 0.01929 0.02041 0.02086 Eigenvalues --- 0.02099 0.02147 0.02155 0.02173 0.02194 Eigenvalues --- 0.02206 0.02234 0.02275 0.02300 0.02305 Eigenvalues --- 0.02526 0.02552 0.02580 0.02630 0.02780 Eigenvalues --- 0.03036 0.03277 0.04289 0.05167 0.05704 Eigenvalues --- 0.05754 0.05912 0.06693 0.06754 0.07488 Eigenvalues --- 0.07843 0.08468 0.09131 0.10453 0.12373 Eigenvalues --- 0.13185 0.13951 0.15229 0.15840 0.15938 Eigenvalues --- 0.16002 0.16005 0.16026 0.16080 0.16213 Eigenvalues --- 0.16482 0.17060 0.18180 0.19679 0.20634 Eigenvalues --- 0.21996 0.22211 0.22790 0.23102 0.23792 Eigenvalues --- 0.24029 0.24056 0.24701 0.24847 0.25171 Eigenvalues --- 0.25501 0.26107 0.27749 0.28769 0.29297 Eigenvalues --- 0.29595 0.30369 0.31660 0.32242 0.32637 Eigenvalues --- 0.33246 0.34319 0.34392 0.34733 0.34996 Eigenvalues --- 0.35067 0.35285 0.35368 0.35384 0.35431 Eigenvalues --- 0.35476 0.35645 0.35693 0.35965 0.36075 Eigenvalues --- 0.36368 0.36827 0.38950 0.40078 0.42224 Eigenvalues --- 0.42522 0.43093 0.45521 0.45832 0.46457 Eigenvalues --- 0.46818 0.47051 0.48230 0.49483 0.49897 Eigenvalues --- 0.50741 0.51823 0.52492 0.52862 0.53478 Eigenvalues --- 0.55113 0.55991 0.56727 0.59027 0.61481 Eigenvalues --- 0.64558 0.67324 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.41751371D-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: 0.62400 0.37600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 -0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.938593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645047 5.301673 7.296097 2 9 0 -1.111900 7.922407 3.842254 3 9 0 3.888848 9.620145 3.882921 4 8 0 3.114652 5.624691 4.903601 5 1 0 3.256966 5.387650 3.965559 6 7 0 5.257081 7.456339 0.950464 7 7 0 4.350001 6.052603 2.458242 8 7 0 4.951470 7.088109 3.082336 9 7 0 2.053983 7.542747 8.479280 10 7 0 -0.390135 9.412763 15.447118 11 6 0 4.556523 6.319383 1.181214 12 6 0 5.483793 7.914214 2.169988 13 6 0 4.939313 7.173512 4.534710 14 6 0 3.539399 6.927139 5.063157 15 6 0 2.419405 8.005667 4.927122 16 6 0 1.063405 7.509851 4.594736 17 6 0 0.117146 8.360906 4.154681 18 6 0 0.345932 9.792203 4.256711 19 6 0 1.633648 10.180320 4.202797 20 6 0 2.659065 9.344716 4.365061 21 6 0 3.074982 7.578029 6.296454 22 6 0 2.295450 6.918113 7.364536 23 6 0 1.007570 5.523178 8.871701 24 6 0 1.323172 6.765223 9.350999 25 6 0 0.953163 7.318333 10.667600 26 6 0 0.298661 6.535025 11.627817 27 6 0 -0.050071 7.068828 12.858029 28 6 0 0.258135 8.404343 13.144509 29 6 0 0.915121 9.196516 12.196843 30 6 0 1.258178 8.651998 10.968357 31 6 0 -0.100987 8.962885 14.419971 32 1 0 4.188780 5.671930 0.398444 33 1 0 6.011329 8.818194 2.437802 34 1 0 0.834124 6.459050 4.721697 35 1 0 -0.485263 10.428274 4.555936 36 1 0 3.702276 8.371913 6.689597 37 1 0 0.442894 4.734805 9.347379 38 1 0 0.061691 5.497266 11.420432 39 1 0 -0.556077 6.459189 13.597960 40 1 0 1.151570 10.229634 12.425553 41 1 0 1.766476 9.256072 10.226448 42 1 0 5.325775 8.148525 4.820435 43 1 0 5.584408 6.391640 4.944448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137902 0.000000 3 F 5.944209 5.281236 0.000000 4 O 2.826325 4.926429 4.195810 0.000000 5 H 3.701103 5.052444 4.280200 0.977940 0.000000 6 N 7.612912 7.010249 3.892739 4.855124 4.167820 7 N 5.593346 5.936668 3.869074 2.772901 1.977092 8 N 5.646200 6.167495 2.860299 2.971952 2.557926 9 N 2.567014 5.627519 5.367386 4.193976 5.144442 10 N 9.353191 11.722413 12.332209 11.738772 12.701539 11 C 6.848666 6.463888 4.317411 4.051884 3.210849 12 C 6.916526 6.804389 2.896237 4.281049 3.816589 13 C 4.688415 6.136573 2.741225 2.421635 2.518636 14 C 3.349139 4.910778 2.960972 1.379217 1.911679 15 C 3.677398 3.695130 2.419951 2.480517 2.912065 16 C 3.537189 2.338458 3.597660 2.803006 3.116298 17 C 4.643477 1.341807 3.985634 4.127081 4.328335 18 C 5.575879 2.406904 3.566732 5.045041 5.287625 19 C 5.776663 3.572982 2.345644 4.841307 5.065681 20 C 5.095626 4.064046 1.349328 3.786313 4.021872 21 C 2.868065 4.865355 3.264623 2.399405 3.203740 22 C 1.743728 5.002511 4.686315 2.898316 3.849660 23 C 1.714051 5.961862 7.069289 4.493987 5.398925 24 C 2.543267 6.133101 6.680806 4.928444 5.885596 25 C 3.989067 7.156447 7.742639 6.384680 7.345230 26 C 4.700820 8.033025 9.076939 7.346672 8.293264 27 C 6.077118 9.118129 10.128025 8.681816 9.635294 28 C 6.764172 9.414946 10.021840 9.154164 10.116648 29 C 6.302374 8.690876 8.839900 8.413516 9.367270 30 C 4.985964 7.545258 7.619787 7.027969 7.980621 31 C 8.197725 10.676733 11.286284 10.585139 11.547852 32 H 7.361065 6.709820 5.274461 4.631676 3.697755 33 H 7.418448 7.315416 2.690059 4.966826 4.657165 34 H 2.936776 2.588792 4.475200 2.435170 2.754960 35 H 6.191021 2.679810 4.498764 6.012875 6.305609 36 H 3.745185 5.611213 3.077390 3.329011 4.065035 37 H 2.444232 6.548633 8.099473 5.260927 6.108126 38 H 4.422150 8.042848 9.405283 7.197631 8.111531 39 H 6.774826 9.880473 11.141409 9.474308 10.414924 40 H 7.130192 9.171674 8.991148 9.035427 9.972412 41 H 4.923310 7.128930 6.699056 6.583100 7.508994 42 H 5.270790 6.515492 2.260389 3.356444 3.554323 43 H 4.715597 6.956913 3.798027 2.586421 2.717206 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614010 6.142404 0.000000 10 N 15.680294 14.229212 13.668380 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811600 15.412802 12 C 1.322227 2.198675 1.340968 7.190879 14.595577 13 C 3.609402 2.432169 1.454933 4.901132 12.349005 14 C 4.488287 2.864869 2.437931 3.775623 11.377443 15 C 4.916093 3.692835 3.264430 3.600785 10.979242 16 C 5.556123 4.182093 4.193122 4.008991 11.113418 17 C 6.124065 5.111089 5.112790 4.808625 11.352659 18 C 6.364504 5.766427 5.468296 5.080116 11.221006 19 C 5.579158 5.240239 4.671740 5.042002 11.450746 20 C 4.687763 4.163320 3.463059 4.532109 11.494096 21 C 5.775463 4.322554 3.753903 2.410064 9.955297 22 C 7.085285 5.389065 5.041883 1.300433 8.874896 23 C 9.194643 7.251524 7.177751 2.308167 7.766502 24 C 9.301735 7.561722 7.250169 1.377869 6.863494 25 C 10.628522 8.974082 8.577627 2.459860 5.388403 26 C 11.808497 10.036294 9.745757 3.742986 4.831447 27 C 13.042474 11.337942 10.980891 4.881095 3.508996 28 C 13.212982 11.682053 11.180662 5.072651 2.595992 29 C 12.180389 10.794580 10.188805 4.225191 3.509237 30 C 10.852604 9.420101 8.847344 2.838882 4.832701 31 C 14.574161 13.090608 12.553250 6.477075 1.158028 32 H 2.151769 2.100874 3.128983 8.564883 16.168577 33 H 2.153070 3.226287 2.128831 7.333949 14.511187 34 H 5.897400 4.201169 4.476132 4.096570 11.191867 35 H 7.403130 6.850299 6.548761 5.492419 10.938837 36 H 6.016090 4.868585 4.027527 2.570476 9.722416 37 H 10.054418 8.028842 8.069453 3.351677 7.732014 38 H 11.851171 9.950822 9.796150 4.099219 5.634667 39 H 13.955152 12.179008 11.887261 5.846999 3.488628 40 H 12.498962 11.270530 10.564285 4.858681 3.489124 41 H 10.073095 8.791010 8.116809 2.463888 5.650745 42 H 3.931986 3.305296 2.070163 4.945577 12.132449 43 H 4.146400 2.796414 2.086418 5.126791 12.455057 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622901 1.516482 0.000000 15 C 4.630622 4.123182 2.682612 1.560805 0.000000 16 C 5.027049 5.057939 3.890937 2.586410 1.481570 17 C 5.719912 5.739289 4.980725 3.820056 2.454232 18 C 6.264841 5.854816 5.294712 4.365452 2.817881 19 C 5.707889 4.908276 4.480902 3.867207 2.423052 20 C 4.784335 3.852761 3.153162 2.665896 1.471870 21 C 5.472188 4.789897 2.596750 1.469817 1.577253 22 C 6.610931 6.175847 3.881129 2.616073 2.671914 23 C 8.507210 8.406342 6.082081 4.783961 4.869880 24 C 8.797655 8.378417 6.036541 4.829438 4.723464 25 C 10.196746 9.648372 7.315922 6.184774 5.964510 26 C 11.283058 10.873742 8.500323 7.331500 7.180504 27 C 12.574991 12.065345 9.704770 8.582797 8.359143 28 C 12.881911 12.165026 9.877096 8.846303 8.506202 29 C 11.953318 11.093011 8.887911 7.932616 7.518633 30 C 10.588123 9.788332 7.558340 6.561288 6.185686 31 C 14.280938 13.503761 11.239434 10.244347 9.868273 32 H 1.080351 3.137398 4.463938 4.874094 5.393138 33 H 3.152702 1.080370 2.872493 4.071734 4.445091 34 H 5.139142 5.499831 4.171091 2.766625 2.224262 35 H 7.327437 6.902382 6.326132 5.358462 3.800513 36 H 5.940110 4.879566 2.758617 2.181561 2.210478 37 H 9.280037 9.329215 7.023309 5.722695 5.843270 38 H 11.212537 10.991430 8.603149 7.386064 7.349419 39 H 13.428843 13.007524 10.623186 9.478120 9.296693 40 H 12.382202 11.371277 9.271046 8.415050 7.923377 41 H 9.910841 8.973605 6.841041 5.935214 5.483857 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901756 3.166383 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635705 3.734820 4.063353 3.637687 2.650368 22 C 3.088670 4.138819 4.660428 4.590923 3.875238 23 C 4.716187 5.576364 6.321430 6.624169 6.135259 24 C 4.821202 5.567982 6.005779 6.185731 5.770440 25 C 6.076883 6.648608 6.898425 7.102655 6.836544 26 C 7.141382 7.695098 8.058824 8.378620 8.137167 27 C 8.349632 8.800324 9.030851 9.350366 9.200521 28 C 8.634072 8.991039 8.995934 9.219563 9.150272 29 C 7.788380 8.124739 7.982764 8.086342 8.024969 30 C 6.478077 6.914685 6.868658 6.946190 6.785711 31 C 10.000118 10.285239 10.206829 10.434642 10.433834 32 H 5.545700 6.157768 6.828642 6.428638 5.618134 33 H 5.553925 6.156149 6.029415 4.912706 3.902464 34 H 1.082992 2.110123 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477821 4.390795 4.381918 3.705905 2.727289 37 H 5.538369 6.341832 7.176460 7.585397 7.140461 38 H 7.186380 7.809907 8.357402 8.746216 8.445560 39 H 9.207858 9.656359 9.958993 10.339768 10.193617 40 H 8.290156 8.542218 8.220120 8.237023 8.247858 41 H 5.937995 6.355153 6.159801 6.095593 5.929624 42 H 4.315860 5.255298 5.274306 4.259281 2.957969 43 H 4.670350 5.864529 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539841 1.475220 0.000000 26 C 6.100757 4.723291 3.020357 2.507291 1.401413 27 C 7.285569 5.975169 4.404367 3.778522 2.422130 28 C 7.450723 6.306157 5.207654 4.267521 2.792412 29 C 6.488381 5.517936 4.955657 3.765172 2.422314 30 C 5.126486 4.131563 3.774690 2.485959 1.400768 31 C 8.831542 7.726782 6.621464 5.705473 4.230375 32 H 6.297641 7.325579 9.051978 9.463363 10.891989 33 H 5.004931 6.456839 8.791462 8.601500 9.775694 34 H 2.958619 3.054638 4.257755 4.665121 6.008852 35 H 4.881460 5.286003 6.701817 6.299287 7.006657 36 H 1.085500 2.132660 4.487573 3.914671 4.948955 37 H 4.931527 3.482882 1.080120 2.213029 2.945840 38 H 6.297987 4.843426 2.718710 2.735251 2.162814 39 H 8.230940 6.870035 5.065435 4.654235 3.406309 40 H 6.949559 6.155365 5.899265 4.635134 3.406675 41 H 4.469102 3.733150 4.042991 2.677174 2.147307 42 H 2.751394 4.143578 6.477045 6.201643 7.348353 43 H 3.087501 4.117190 6.093029 6.141286 7.420354 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915400 13.234819 13.615367 12.741341 11.366279 33 H 11.059105 12.181214 12.161582 11.016049 9.766803 34 H 6.927264 8.206920 8.663700 7.961036 6.633974 35 H 8.110698 8.966606 8.855085 7.865225 6.878509 36 H 6.272540 7.336736 7.316355 6.227195 4.935570 37 H 2.908950 4.244449 5.283734 5.315008 4.317019 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408888 3.874886 40 H 3.874786 3.409056 2.155646 1.084227 2.150284 41 H 3.394467 3.874158 3.393466 2.147279 1.083375 42 H 8.614853 9.729768 9.748673 8.658150 7.388896 43 H 8.522153 9.738106 9.983044 9.070105 7.753256 31 32 33 34 35 31 C 0.000000 32 H 15.027831 0.000000 33 H 13.451904 4.168890 0.000000 34 H 10.059829 5.528452 6.130676 0.000000 35 H 9.979691 7.858385 7.020296 4.186048 0.000000 36 H 8.635551 6.863323 4.858874 3.969632 5.129972 37 H 6.625983 9.746451 9.768510 4.952072 7.498999 38 H 4.586307 11.770624 11.274502 6.811368 8.469670 39 H 2.674192 14.048511 13.162251 8.984470 9.875062 40 H 2.674183 13.215470 11.196633 8.582976 8.040495 41 H 4.599892 10.737937 8.881077 6.244590 6.212817 42 H 11.057306 5.194255 2.568147 4.799897 6.247830 43 H 11.345508 4.809565 3.514783 4.755982 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560210 0.000000 38 H 6.625576 2.241475 0.000000 39 H 8.337719 4.694558 2.459382 0.000000 40 H 6.546634 6.338021 4.959174 4.301959 0.000000 41 H 4.127757 4.792336 4.296570 4.958215 2.482336 42 H 2.485844 7.482596 8.848713 10.700233 8.921481 43 H 3.241828 6.968937 8.557960 10.611003 9.505114 41 42 43 41 H 0.000000 42 H 6.566601 0.000000 43 H 7.119066 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277555 0.0637767 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3769518922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000071 0.000043 -0.000030 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2408 1988. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 -0.000000131 -0.000001054 2 9 0.000000251 0.000001528 -0.000000002 3 9 0.000000294 0.000001316 0.000000957 4 8 0.000000108 0.000000792 -0.000000695 5 1 0.000000075 0.000001283 -0.000000986 6 7 0.000000339 0.000002516 0.000000269 7 7 0.000000129 0.000001896 -0.000000552 8 7 0.000000303 0.000001500 0.000000038 9 7 -0.000000125 -0.000000643 -0.000000048 10 7 -0.000000489 -0.000003711 0.000000646 11 6 0.000000391 0.000002601 -0.000000501 12 6 0.000000247 0.000002089 0.000000152 13 6 0.000000209 0.000000985 -0.000000036 14 6 -0.000000127 0.000000786 -0.000000127 15 6 0.000000130 0.000001052 0.000000055 16 6 0.000000207 0.000001026 -0.000000145 17 6 0.000000125 0.000001203 0.000000180 18 6 0.000000274 0.000001302 0.000000843 19 6 0.000000247 0.000001301 0.000001203 20 6 0.000000102 0.000000927 0.000000883 21 6 0.000000176 0.000000241 0.000000095 22 6 -0.000000033 -0.000000258 -0.000000295 23 6 -0.000000137 -0.000000942 -0.000001012 24 6 -0.000000176 -0.000001024 -0.000000443 25 6 -0.000000223 -0.000001672 -0.000000212 26 6 -0.000000371 -0.000002040 -0.000000505 27 6 -0.000000374 -0.000002698 -0.000000467 28 6 -0.000000360 -0.000002610 0.000000314 29 6 -0.000000251 -0.000002365 0.000000573 30 6 -0.000000174 -0.000001689 0.000000474 31 6 -0.000000380 -0.000003296 0.000000463 32 1 0.000000317 0.000002817 -0.000000700 33 1 0.000000350 0.000001843 0.000000781 34 1 0.000000083 0.000001038 -0.000000586 35 1 0.000000199 0.000001109 0.000001111 36 1 -0.000000002 0.000000035 0.000000452 37 1 -0.000000240 -0.000000985 -0.000001352 38 1 -0.000000358 -0.000001938 -0.000001066 39 1 -0.000000460 -0.000002880 -0.000000656 40 1 -0.000000254 -0.000002412 0.000001130 41 1 -0.000000156 -0.000001490 0.000000720 42 1 0.000000151 0.000000827 0.000000427 43 1 0.000000052 0.000000767 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000037 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 57 58 59 60 119 DE= -3.05D-11 DEPred=-4.94D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00013 0.00188 0.00269 0.00318 0.00807 Eigenvalues --- 0.01155 0.01381 0.01586 0.01663 0.01758 Eigenvalues --- 0.01825 0.01910 0.01921 0.02042 0.02084 Eigenvalues --- 0.02100 0.02148 0.02163 0.02173 0.02194 Eigenvalues --- 0.02206 0.02233 0.02241 0.02303 0.02306 Eigenvalues --- 0.02497 0.02551 0.02582 0.02633 0.02814 Eigenvalues --- 0.03051 0.03276 0.04312 0.05170 0.05710 Eigenvalues --- 0.05766 0.05917 0.06704 0.06744 0.07489 Eigenvalues --- 0.07931 0.08451 0.09145 0.10353 0.12333 Eigenvalues --- 0.13222 0.14124 0.15214 0.15859 0.15941 Eigenvalues --- 0.16003 0.16006 0.16027 0.16087 0.16218 Eigenvalues --- 0.16469 0.17065 0.18181 0.19709 0.20607 Eigenvalues --- 0.22003 0.22165 0.22798 0.22971 0.23790 Eigenvalues --- 0.24033 0.24077 0.24727 0.24858 0.25171 Eigenvalues --- 0.25609 0.26097 0.27747 0.28867 0.29310 Eigenvalues --- 0.29740 0.30415 0.31618 0.32275 0.32625 Eigenvalues --- 0.33284 0.34341 0.34518 0.34737 0.34994 Eigenvalues --- 0.35081 0.35287 0.35364 0.35384 0.35430 Eigenvalues --- 0.35474 0.35645 0.35688 0.35966 0.36080 Eigenvalues --- 0.36421 0.36854 0.38976 0.40115 0.42236 Eigenvalues --- 0.42523 0.43101 0.45537 0.45836 0.46445 Eigenvalues --- 0.46905 0.47095 0.48203 0.49529 0.50173 Eigenvalues --- 0.50974 0.51814 0.52623 0.52894 0.53472 Eigenvalues --- 0.55115 0.56077 0.56807 0.58989 0.61666 Eigenvalues --- 0.64559 0.67404 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.76786325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13770 0.86230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 -0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74942 R13 2.45746 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0.00000 -0.00065 D109 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.741453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645027 5.301688 7.296091 2 9 0 -1.111901 7.922354 3.842198 3 9 0 3.888826 9.620158 3.882923 4 8 0 3.114663 5.624699 4.903612 5 1 0 3.256997 5.387649 3.965575 6 7 0 5.257083 7.456344 0.950475 7 7 0 4.350042 6.052592 2.458262 8 7 0 4.951476 7.088123 3.082349 9 7 0 2.053972 7.542757 8.479281 10 7 0 -0.390075 9.412743 15.447152 11 6 0 4.556560 6.319368 1.181232 12 6 0 5.483776 7.914236 2.169995 13 6 0 4.939309 7.173538 4.534722 14 6 0 3.539394 6.927153 5.063162 15 6 0 2.419388 8.005668 4.927113 16 6 0 1.063398 7.509833 4.594716 17 6 0 0.117135 8.360871 4.154638 18 6 0 0.345902 9.792172 4.256653 19 6 0 1.633614 10.180307 4.202755 20 6 0 2.659038 9.344715 4.365044 21 6 0 3.074962 7.578046 6.296451 22 6 0 2.295433 6.918127 7.364534 23 6 0 1.007555 5.523189 8.871698 24 6 0 1.323161 6.765232 9.351000 25 6 0 0.953162 7.318336 10.667606 26 6 0 0.298591 6.535050 11.627793 27 6 0 -0.050125 7.068847 12.858013 28 6 0 0.258164 8.404335 13.144529 29 6 0 0.915216 9.196488 12.196892 30 6 0 1.258257 8.651975 10.968399 31 6 0 -0.100941 8.962870 14.419999 32 1 0 4.188840 5.671896 0.398468 33 1 0 6.011282 8.818236 2.437803 34 1 0 0.834128 6.459031 4.721686 35 1 0 -0.485307 10.428236 4.555854 36 1 0 3.702245 8.371939 6.689593 37 1 0 0.442885 4.734812 9.347377 38 1 0 0.061551 5.497313 11.420379 39 1 0 -0.556186 6.459224 13.597920 40 1 0 1.151729 10.229584 12.425630 41 1 0 1.766606 9.256034 10.226512 42 1 0 5.325758 8.148557 4.820443 43 1 0 5.584411 6.391676 4.944470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137890 0.000000 3 F 5.944202 5.281238 0.000000 4 O 2.826326 4.926425 4.195811 0.000000 5 H 3.701104 5.052447 4.280207 0.977940 0.000000 6 N 7.612906 7.010221 3.892746 4.855119 4.167814 7 N 5.593349 5.936676 3.869096 2.772903 1.977091 8 N 5.646201 6.167484 2.860305 2.971951 2.557921 9 N 2.567014 5.627555 5.367382 4.193974 5.144444 10 N 9.353192 11.722510 12.332210 11.738769 12.701540 11 C 6.848664 6.463881 4.317432 4.051882 3.210846 12 C 6.916521 6.804358 2.896232 4.281045 3.816582 13 C 4.688420 6.136567 2.741223 2.421635 2.518631 14 C 3.349140 4.910777 2.960970 1.379216 1.911679 15 C 3.677391 3.695130 2.419950 2.480518 2.912073 16 C 3.537177 2.338458 3.597661 2.803004 3.116306 17 C 4.643467 1.341807 3.985635 4.127078 4.328340 18 C 5.575873 2.406903 3.566732 5.045040 5.287630 19 C 5.776658 3.572983 2.345644 4.841308 5.065688 20 C 5.095618 4.064045 1.349329 3.786313 4.021879 21 C 2.868065 4.865360 3.264616 2.399404 3.203741 22 C 1.743728 5.002524 4.686309 2.898315 3.849661 23 C 1.714051 5.961876 7.069283 4.493986 5.398926 24 C 2.543267 6.133136 6.680801 4.928443 5.885597 25 C 3.989067 7.156501 7.742637 6.384678 7.345231 26 C 4.700820 8.033031 9.076931 7.346673 8.293267 27 C 6.077118 9.118155 10.128018 8.681816 9.635296 28 C 6.764173 9.415028 10.021840 9.154161 10.116649 29 C 6.302375 8.691003 8.839905 8.413511 9.367271 30 C 4.985966 7.545378 7.619792 7.027964 7.980622 31 C 8.197726 10.676824 11.286285 10.585136 11.547854 32 H 7.361063 6.709821 5.274487 4.631675 3.697754 33 H 7.418441 7.315372 2.690031 4.966820 4.657156 34 H 2.936761 2.588792 4.475202 2.435169 2.754970 35 H 6.191019 2.679808 4.498763 6.012876 6.305616 36 H 3.745187 5.611220 3.077379 3.329009 4.065035 37 H 2.444231 6.548647 8.099467 5.260925 6.108127 38 H 4.422150 8.042800 9.405271 7.197636 8.111535 39 H 6.774826 9.880469 11.141400 9.474309 10.414927 40 H 7.130194 9.171839 8.991159 9.035420 9.972413 41 H 4.923312 7.129093 6.699069 6.583092 7.508994 42 H 5.270795 6.515489 2.260382 3.356444 3.554319 43 H 4.715606 6.956908 3.798024 2.586422 2.717197 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184919 1.350382 0.000000 9 N 8.182317 6.614015 6.142402 0.000000 10 N 15.680292 14.229216 13.668372 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811603 15.412808 12 C 1.322227 2.198675 1.340968 7.190872 14.595566 13 C 3.609402 2.432168 1.454933 4.901127 12.348988 14 C 4.488284 2.864875 2.437931 3.775621 11.377440 15 C 4.916088 3.692852 3.264432 3.600793 10.979261 16 C 5.556109 4.182107 4.193119 4.009010 11.113461 17 C 6.124042 5.111100 5.112782 4.808657 11.352734 18 C 6.364480 5.766438 5.468289 5.080154 11.221092 19 C 5.579143 5.240255 4.671737 5.042028 11.450805 20 C 4.687757 4.163339 3.463060 4.532119 11.494122 21 C 5.775459 4.322561 3.753903 2.410064 9.955296 22 C 7.085281 5.389070 5.041882 1.300433 8.874896 23 C 9.194638 7.251528 7.177750 2.308167 7.766505 24 C 9.301731 7.561726 7.250167 1.377869 6.863495 25 C 10.628519 8.974086 8.577624 2.459860 5.388403 26 C 11.808494 10.036300 9.745760 3.742988 4.831447 27 C 13.042472 11.337948 10.980892 4.881097 3.508997 28 C 13.212980 11.682058 11.180656 5.072651 2.595992 29 C 12.180386 10.794583 10.188792 4.225189 3.509237 30 C 10.852601 9.420104 8.847332 2.838879 4.832701 31 C 14.574159 13.090612 12.553243 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564889 16.168590 33 H 2.153070 3.226286 2.128831 7.333935 14.511167 34 H 5.897389 4.201183 4.476130 4.096584 11.191904 35 H 7.403104 6.850311 6.548755 5.492468 10.938952 36 H 6.016088 4.868591 4.027527 2.570472 9.722407 37 H 10.054412 8.028843 8.069451 3.351677 7.732019 38 H 11.851170 9.950831 9.796162 4.099224 5.634666 39 H 13.955150 12.179015 11.887266 5.847002 3.488628 40 H 12.498959 11.270532 10.564268 4.858678 3.489124 41 H 10.073092 8.791012 8.116791 2.463882 5.650745 42 H 3.931988 3.305297 2.070164 4.945572 12.132430 43 H 4.146403 2.796403 2.086417 5.126780 12.455026 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481665 2.537126 0.000000 14 C 4.058744 3.622895 1.516482 0.000000 15 C 4.630630 4.123170 2.682613 1.560807 0.000000 16 C 5.027053 5.057920 3.890936 2.586410 1.481570 17 C 5.719910 5.739262 4.980721 3.820055 2.454232 18 C 6.264841 5.854788 5.294710 4.365454 2.817882 19 C 5.707895 4.908252 4.480902 3.867210 2.423054 20 C 4.784347 3.852747 3.153163 2.665897 1.471870 21 C 5.472191 4.789891 2.596750 1.469817 1.577252 22 C 6.610933 6.175840 3.881128 2.616073 2.671916 23 C 8.507209 8.406337 6.082081 4.783960 4.869880 24 C 8.797657 8.378411 6.036537 4.829437 4.723470 25 C 10.196749 9.648365 7.315914 6.184773 5.964520 26 C 11.283060 10.873741 8.500329 7.331502 7.180502 27 C 12.574994 12.065342 9.704772 8.582798 8.359145 28 C 12.881917 12.165016 9.877083 8.846301 8.506219 29 C 11.953324 11.092996 8.887885 7.932610 7.518661 30 C 10.588130 9.788318 7.558315 6.561282 6.185715 31 C 14.280944 13.503751 11.239419 10.244344 9.868291 32 H 1.080351 3.137397 4.463937 4.874097 5.393152 33 H 3.152702 1.080370 2.872495 4.071724 4.445068 34 H 5.139146 5.499816 4.171090 2.766624 2.224261 35 H 7.327435 6.902353 6.326134 5.358467 3.800516 36 H 5.940113 4.879561 2.758616 2.181560 2.210478 37 H 9.280035 9.329208 7.023309 5.722694 5.843269 38 H 11.212538 10.991435 8.603170 7.386071 7.349404 39 H 13.428844 13.007523 10.623195 9.478123 9.296689 40 H 12.382211 11.371258 9.271009 8.415042 7.923415 41 H 9.910849 8.973586 6.841002 5.935204 5.483901 42 H 4.145052 2.665474 1.087033 2.177576 2.911835 43 H 3.901751 3.166390 1.093324 2.117290 3.552835 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453053 0.000000 19 C 2.758661 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358509 1.332684 0.000000 21 C 2.635705 3.734825 4.063361 3.637693 2.650367 22 C 3.088676 4.138832 4.660444 4.590933 3.875240 23 C 4.716190 5.576374 6.321444 6.624178 6.135258 24 C 4.821218 5.568011 6.005812 6.185753 5.770447 25 C 6.076908 6.648652 6.898474 7.102688 6.836557 26 C 7.141379 7.695102 8.058833 8.378625 8.137165 27 C 8.349639 8.800343 9.030876 9.350382 9.200525 28 C 8.634109 8.991103 8.996007 9.219613 9.150293 29 C 7.788443 8.124841 7.982879 8.086422 8.025006 30 C 6.478139 6.914784 6.868768 6.946267 6.785747 31 C 10.000159 10.285310 10.206910 10.434697 10.433858 32 H 5.545710 6.157774 6.828649 6.428651 5.618152 33 H 5.553895 6.156108 6.029370 4.912665 3.902432 34 H 1.082992 2.110123 3.400655 3.841401 3.432880 35 H 3.304100 2.190413 1.088580 2.162400 3.331266 36 H 3.477822 4.390801 4.381929 3.705913 2.727289 37 H 5.538372 6.341842 7.176473 7.585405 7.140461 38 H 7.186348 7.809868 8.357370 8.746193 8.445543 39 H 9.207850 9.656355 9.958995 10.339768 10.193612 40 H 8.290238 8.542352 8.220272 8.237130 8.247910 41 H 5.938084 6.355291 6.159957 6.095705 5.929680 42 H 4.315859 5.255295 5.274306 4.259282 2.957969 43 H 4.670349 5.864526 6.283187 5.523827 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100760 4.723293 3.020356 2.507292 1.401413 27 C 7.285571 5.975171 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488378 5.517935 4.955660 3.765173 2.422315 30 C 5.126483 4.131562 3.774693 2.485959 1.400768 31 C 8.831541 7.726782 6.621466 5.705474 4.230376 32 H 6.297646 7.325583 9.051979 9.463368 10.891996 33 H 5.004919 6.456828 8.791452 8.601488 9.775680 34 H 2.958618 3.054641 4.257756 4.665133 6.008872 35 H 4.881473 5.286026 6.701839 6.299332 7.006724 36 H 1.085500 2.132659 4.487573 3.914669 4.948951 37 H 4.931526 3.482881 1.080120 2.213030 2.945842 38 H 6.297994 4.843430 2.718706 2.735252 2.162814 39 H 8.230944 6.870037 5.065433 4.654236 3.406310 40 H 6.949554 6.155363 5.899268 4.635135 3.406676 41 H 4.469095 3.733147 4.042995 2.677174 2.147307 42 H 2.751394 4.143577 6.477045 6.201639 7.348345 43 H 3.087501 4.117188 6.093029 6.141279 7.420340 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915402 13.234824 13.615378 12.741357 11.366294 33 H 11.059100 12.181206 12.161565 11.016024 9.766778 34 H 6.927257 8.206924 8.663731 7.961090 6.634027 35 H 8.110716 8.966645 8.855183 7.865375 6.878652 36 H 6.272546 7.336738 7.316347 6.227178 4.935552 37 H 2.908947 4.244448 5.283738 5.315014 4.317025 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408888 3.874886 40 H 3.874786 3.409056 2.155646 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614861 9.729770 9.748659 8.658120 7.388867 43 H 8.522162 9.738107 9.983020 9.070059 7.753211 31 32 33 34 35 31 C 0.000000 32 H 15.027843 0.000000 33 H 13.451885 4.168890 0.000000 34 H 10.059863 5.528462 6.130652 0.000000 35 H 9.979799 7.858390 7.020250 4.186048 0.000000 36 H 8.635542 6.863328 4.858864 3.969631 5.129990 37 H 6.625988 9.746449 9.768501 4.952072 7.499020 38 H 4.586307 11.770621 11.274507 6.811333 8.469637 39 H 2.674192 14.048512 13.162248 8.984459 9.875071 40 H 2.674183 13.215491 11.196599 8.583047 8.040692 41 H 4.599892 10.737957 8.881043 6.244666 6.213014 42 H 11.057289 5.194256 2.568148 4.799896 6.247834 43 H 11.345480 4.809557 3.514796 4.755981 7.299748 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625591 2.241464 0.000000 39 H 8.337726 4.694556 2.459381 0.000000 40 H 6.546609 6.338029 4.959174 4.301959 0.000000 41 H 4.127725 4.792344 4.296570 4.958215 2.482336 42 H 2.485844 7.482595 8.848736 10.700244 8.921438 43 H 3.241828 6.968936 8.557994 10.611017 9.505049 41 42 43 41 H 0.000000 42 H 6.566556 0.000000 43 H 7.118999 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277542 0.0637765 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3759392969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000023 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2839 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2483 1721. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000104 -0.000000986 2 9 0.000000200 0.000001491 0.000000017 3 9 0.000000229 0.000001279 0.000000994 4 8 0.000000154 0.000000638 -0.000000784 5 1 -0.000000017 0.000001279 -0.000001027 6 7 0.000000303 0.000002474 0.000000339 7 7 0.000000094 0.000001922 -0.000000635 8 7 0.000000276 0.000001498 -0.000000030 9 7 -0.000000112 -0.000000690 -0.000000060 10 7 -0.000000513 -0.000003740 0.000000597 11 6 0.000000290 0.000002475 -0.000000528 12 6 0.000000379 0.000002195 0.000000357 13 6 0.000000226 0.000000984 0.000000034 14 6 -0.000000179 0.000001164 -0.000000150 15 6 0.000000001 0.000000812 0.000000045 16 6 0.000000229 0.000001053 -0.000000191 17 6 0.000000192 0.000001171 0.000000108 18 6 0.000000295 0.000001340 0.000000876 19 6 0.000000245 0.000001199 0.000001221 20 6 0.000000258 0.000001080 0.000000755 21 6 0.000000261 0.000000271 0.000000339 22 6 0.000000003 -0.000000227 -0.000000395 23 6 -0.000000128 -0.000000945 -0.000000971 24 6 -0.000000227 -0.000001020 -0.000000438 25 6 -0.000000191 -0.000001678 -0.000000197 26 6 -0.000000372 -0.000002002 -0.000000560 27 6 -0.000000338 -0.000002612 -0.000000454 28 6 -0.000000383 -0.000002646 0.000000270 29 6 -0.000000311 -0.000002375 0.000000632 30 6 -0.000000162 -0.000001800 0.000000491 31 6 -0.000000319 -0.000003256 0.000000496 32 1 0.000000325 0.000002803 -0.000000731 33 1 0.000000368 0.000001856 0.000000765 34 1 0.000000077 0.000001018 -0.000000597 35 1 0.000000199 0.000001139 0.000001166 36 1 -0.000000014 0.000000076 0.000000419 37 1 -0.000000271 -0.000001012 -0.000001357 38 1 -0.000000341 -0.000001953 -0.000001051 39 1 -0.000000433 -0.000002888 -0.000000632 40 1 -0.000000301 -0.000002410 0.000001113 41 1 -0.000000185 -0.000001444 0.000000674 42 1 0.000000153 0.000000839 0.000000409 43 1 0.000000085 0.000000746 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003740 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000059 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 31 57 58 59 60 120 DE= 4.05D-11 DEPred=-1.74D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00017 0.00184 0.00263 0.00336 0.00798 Eigenvalues --- 0.01152 0.01381 0.01591 0.01664 0.01757 Eigenvalues --- 0.01826 0.01907 0.01921 0.02041 0.02082 Eigenvalues --- 0.02100 0.02151 0.02163 0.02173 0.02194 Eigenvalues --- 0.02206 0.02234 0.02236 0.02305 0.02309 Eigenvalues --- 0.02504 0.02552 0.02581 0.02631 0.02797 Eigenvalues --- 0.03045 0.03267 0.04288 0.05202 0.05711 Eigenvalues --- 0.05760 0.05907 0.06691 0.06752 0.07489 Eigenvalues --- 0.07935 0.08529 0.09132 0.10301 0.12324 Eigenvalues --- 0.13168 0.14295 0.15222 0.15861 0.15948 Eigenvalues --- 0.16004 0.16006 0.16030 0.16095 0.16217 Eigenvalues --- 0.16466 0.17067 0.18174 0.19805 0.20611 Eigenvalues --- 0.21994 0.22151 0.22794 0.23074 0.23780 Eigenvalues --- 0.24015 0.24085 0.24710 0.24855 0.25180 Eigenvalues --- 0.25524 0.26125 0.27773 0.28883 0.29343 Eigenvalues --- 0.29803 0.30450 0.31664 0.32264 0.32686 Eigenvalues --- 0.33437 0.34336 0.34516 0.34768 0.35003 Eigenvalues --- 0.35060 0.35283 0.35372 0.35410 0.35431 Eigenvalues --- 0.35484 0.35651 0.35693 0.35970 0.36080 Eigenvalues --- 0.36508 0.36894 0.38903 0.40099 0.42235 Eigenvalues --- 0.42526 0.43133 0.45824 0.45874 0.46449 Eigenvalues --- 0.46808 0.47114 0.48151 0.49497 0.49969 Eigenvalues --- 0.50731 0.51827 0.52447 0.52891 0.53428 Eigenvalues --- 0.55099 0.55776 0.56752 0.58999 0.61218 Eigenvalues --- 0.64593 0.67683 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.59398535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58409 0.41591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74942 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 -0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R18 2.86574 0.00000 -0.00000 0.00000 0.00000 2.86574 R19 2.05419 0.00000 0.00000 0.00000 0.00000 2.05420 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.94950 -0.00000 -0.00000 -0.00000 -0.00001 2.94949 R22 2.77755 0.00000 0.00000 0.00000 0.00000 2.77755 R23 2.79976 -0.00000 0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 0.00000 -0.00000 -0.00000 2.78143 R25 2.98057 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 -0.00000 -0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54360 -0.00000 -0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R31 2.51841 -0.00000 -0.00000 -0.00000 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0.00000 0.00501 D92 -3.13072 -0.00000 0.00000 -0.00000 0.00000 -3.13072 D93 3.13642 -0.00000 -0.00000 -0.00000 -0.00001 3.13641 D94 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D95 -0.00390 -0.00000 -0.00000 -0.00000 -0.00000 -0.00390 D96 3.13882 0.00000 -0.00000 0.00000 0.00000 3.13882 D97 -0.00256 0.00000 -0.00000 0.00000 0.00000 -0.00256 D98 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D99 3.13326 0.00000 -0.00000 0.00000 -0.00000 3.13326 D100 -0.00552 0.00000 -0.00000 0.00000 -0.00000 -0.00552 D101 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D103 3.13774 0.00000 -0.00000 0.00000 -0.00000 3.13774 D104 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 -0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.645939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645109 5.301647 7.296117 2 9 0 -1.111905 7.922411 3.842319 3 9 0 3.888845 9.620142 3.882915 4 8 0 3.114665 5.624685 4.903599 5 1 0 3.256960 5.387651 3.965551 6 7 0 5.257056 7.456350 0.950445 7 7 0 4.349974 6.052616 2.458224 8 7 0 4.951462 7.088111 3.082318 9 7 0 2.054000 7.542740 8.479279 10 7 0 -0.390202 9.412792 15.447079 11 6 0 4.556487 6.319401 1.181195 12 6 0 5.483786 7.914215 2.169969 13 6 0 4.939321 7.173509 4.534692 14 6 0 3.539412 6.927134 5.063153 15 6 0 2.419417 8.005660 4.927134 16 6 0 1.063412 7.509846 4.594763 17 6 0 0.117148 8.360905 4.154729 18 6 0 0.345936 9.792202 4.256766 19 6 0 1.633651 10.180319 4.202835 20 6 0 2.659070 9.344711 4.365075 21 6 0 3.075009 7.578019 6.296458 22 6 0 2.295483 6.918100 7.364543 23 6 0 1.007622 5.523156 8.871717 24 6 0 1.323197 6.765212 9.351003 25 6 0 0.953169 7.318330 10.667595 26 6 0 0.298635 6.535035 11.627799 27 6 0 -0.050115 7.068846 12.858004 28 6 0 0.258104 8.404357 13.144487 29 6 0 0.915121 9.196519 12.196832 30 6 0 1.258196 8.651992 10.968355 31 6 0 -0.101037 8.962908 14.419939 32 1 0 4.188728 5.671956 0.398426 33 1 0 6.011336 8.818187 2.437783 34 1 0 0.834133 6.459045 4.721722 35 1 0 -0.485255 10.428270 4.556009 36 1 0 3.702305 8.371902 6.689598 37 1 0 0.442960 4.734777 9.347400 38 1 0 0.061649 5.497280 11.420411 39 1 0 -0.556147 6.459216 13.597925 40 1 0 1.151579 10.229633 12.425544 41 1 0 1.766517 9.256057 10.226455 42 1 0 5.325786 8.148520 4.820417 43 1 0 5.584420 6.391634 4.944421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137922 0.000000 3 F 5.944215 5.281235 0.000000 4 O 2.826321 4.926434 4.195811 0.000000 5 H 3.701098 5.052442 4.280197 0.977940 0.000000 6 N 7.612913 7.010264 3.892733 4.855127 4.167825 7 N 5.593341 5.936664 3.869060 2.772900 1.977092 8 N 5.646196 6.167502 2.860296 2.971953 2.557929 9 N 2.567014 5.627477 5.367385 4.193976 5.144440 10 N 9.353191 11.722309 12.332199 11.738774 12.701537 11 C 6.848665 6.463891 4.317398 4.051885 3.210852 12 C 6.916526 6.804407 2.896240 4.281053 3.816594 13 C 4.688407 6.136576 2.741227 2.421635 2.518640 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677407 3.695130 2.419951 2.480517 2.912059 16 C 3.537206 2.338458 3.597658 2.803007 3.116291 17 C 4.643494 1.341807 3.985632 4.127083 4.328331 18 C 5.575893 2.406904 3.566732 5.045042 5.287621 19 C 5.776673 3.572982 2.345644 4.841309 5.065678 20 C 5.095634 4.064046 1.349328 3.786314 4.021867 21 C 2.868065 4.865352 3.264627 2.399405 3.203739 22 C 1.743728 5.002499 4.686317 2.898315 3.849657 23 C 1.714051 5.961850 7.069292 4.493985 5.398921 24 C 2.543267 6.133060 6.680805 4.928444 5.885593 25 C 3.989067 7.156384 7.742636 6.384681 7.345227 26 C 4.700821 8.032940 9.076934 7.346675 8.293264 27 C 6.077118 9.118033 10.128017 8.681820 9.635293 28 C 6.764172 9.414856 10.021832 9.154166 10.116645 29 C 6.302374 8.690804 8.839893 8.413516 9.367266 30 C 4.985965 7.545201 7.619783 7.027968 7.980617 31 C 8.197726 10.676635 11.286275 10.585141 11.547850 32 H 7.361064 6.709818 5.274444 4.631677 3.697756 33 H 7.418450 7.315443 2.690075 4.966831 4.657171 34 H 2.936794 2.588793 4.475198 2.435172 2.754954 35 H 6.191034 2.679809 4.498764 6.012875 6.305604 36 H 3.745182 5.611208 3.077396 3.329012 4.065036 37 H 2.444232 6.548628 8.099476 5.260924 6.108121 38 H 4.422151 8.042758 9.405279 7.197637 8.111533 39 H 6.774827 9.880366 11.141401 9.474313 10.414925 40 H 7.130193 9.171607 8.991141 9.035426 9.972407 41 H 4.923310 7.128892 6.699054 6.583097 7.508988 42 H 5.270783 6.515494 2.260394 3.356445 3.554326 43 H 4.715582 6.956915 3.798030 2.586420 2.717212 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182321 6.614006 6.142407 0.000000 10 N 15.680292 14.229210 13.668388 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412795 12 C 1.322227 2.198675 1.340968 7.190885 14.595585 13 C 3.609401 2.432170 1.454933 4.901140 12.349024 14 C 4.488289 2.864865 2.437932 3.775624 11.377446 15 C 4.916094 3.692824 3.264429 3.600773 10.979218 16 C 5.556128 4.182082 4.193123 4.008967 11.113368 17 C 6.124076 5.111081 5.112795 4.808589 11.352578 18 C 6.364515 5.766418 5.468300 5.080077 11.220916 19 C 5.579167 5.240230 4.671742 5.041973 11.450681 20 C 4.687764 4.163308 3.463058 4.532095 11.494063 21 C 5.775464 4.322550 3.753903 2.410064 9.955297 22 C 7.085286 5.389060 5.041883 1.300433 8.874896 23 C 9.194643 7.251520 7.177750 2.308167 7.766503 24 C 9.301735 7.561718 7.250171 1.377869 6.863495 25 C 10.628522 8.974079 8.577632 2.459860 5.388403 26 C 11.808499 10.036294 9.745766 3.742987 4.831447 27 C 13.042475 11.337942 10.980901 4.881096 3.508996 28 C 13.212982 11.682051 11.180669 5.072651 2.595991 29 C 12.180386 10.794575 10.188808 4.225190 3.509237 30 C 10.852601 9.420095 8.847346 2.838880 4.832701 31 C 14.574160 13.090605 12.553258 6.477075 1.158028 32 H 2.151770 2.100873 3.128983 8.564875 16.168562 33 H 2.153070 3.226287 2.128831 7.333959 14.511204 34 H 5.897406 4.201161 4.476134 4.096548 11.191823 35 H 7.403143 6.850291 6.548765 5.492372 10.938721 36 H 6.016092 4.868582 4.027528 2.570482 9.722424 37 H 10.054419 8.028837 8.069451 3.351677 7.732015 38 H 11.851177 9.950826 9.796163 4.099222 5.634666 39 H 13.955154 12.179010 11.887273 5.847001 3.488627 40 H 12.498957 11.270523 10.564287 4.858680 3.489124 41 H 10.073091 8.791001 8.116807 2.463884 5.650745 42 H 3.931985 3.305296 2.070163 4.945587 12.132471 43 H 4.146399 2.796420 2.086419 5.126805 12.455093 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622904 1.516482 0.000000 15 C 4.630615 4.123187 2.682611 1.560804 0.000000 16 C 5.027045 5.057948 3.890938 2.586410 1.481570 17 C 5.719910 5.739304 4.980727 3.820056 2.454232 18 C 6.264840 5.854832 5.294713 4.365451 2.817880 19 C 5.707886 4.908290 4.480902 3.867206 2.423051 20 C 4.784327 3.852769 3.153162 2.665895 1.471870 21 C 5.472186 4.789901 2.596750 1.469817 1.577253 22 C 6.610928 6.175850 3.881130 2.616073 2.671912 23 C 8.507207 8.406344 6.082080 4.783959 4.869880 24 C 8.797651 8.378422 6.036548 4.829439 4.723455 25 C 10.196742 9.648378 7.315933 6.184775 5.964495 26 C 11.283056 10.873752 8.500341 7.331504 7.180486 27 C 12.574987 12.065355 9.704790 8.582801 8.359121 28 C 12.881905 12.165033 9.877112 8.846305 8.506182 29 C 11.953310 11.093015 8.887922 7.932615 7.518615 30 C 10.588116 9.788336 7.558347 6.561287 6.185672 31 C 14.280932 13.503769 11.239452 10.244349 9.868251 32 H 1.080351 3.137398 4.463938 4.874091 5.393128 33 H 3.152702 1.080370 2.872493 4.071740 4.445104 34 H 5.139139 5.499840 4.171092 2.766626 2.224262 35 H 7.327437 6.902398 6.326132 5.358460 3.800512 36 H 5.940109 4.879569 2.758619 2.181562 2.210478 37 H 9.280035 9.329216 7.023307 5.722693 5.843271 38 H 11.212537 10.991443 8.603171 7.386070 7.349401 39 H 13.428840 13.007535 10.623209 9.478126 9.296671 40 H 12.382193 11.371280 9.271054 8.415049 7.923360 41 H 9.910833 8.973605 6.841042 5.935210 5.483847 42 H 4.145049 2.665471 1.087033 2.177577 2.911834 43 H 3.901760 3.166380 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734817 4.063348 3.637683 2.650368 22 C 3.088664 4.138809 4.660416 4.590914 3.875235 23 C 4.716183 5.576355 6.321420 6.624163 6.135257 24 C 4.821181 5.567949 6.005744 6.185706 5.770428 25 C 6.076851 6.648557 6.898369 7.102616 6.836525 26 C 7.141340 7.695032 8.058753 8.378571 8.137143 27 C 8.349585 8.800249 9.030770 9.350309 9.200493 28 C 8.634028 8.990968 8.995855 9.219507 9.150244 29 C 7.788344 8.124681 7.982698 8.086293 8.024945 30 C 6.478048 6.914638 6.868604 6.946151 6.785692 31 C 10.000071 10.285162 10.206743 10.434580 10.433803 32 H 5.545691 6.157761 6.828635 6.428630 5.618122 33 H 5.553942 6.156173 6.029441 4.912732 3.902483 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381910 3.705899 2.727288 37 H 5.538369 6.341829 7.176456 7.585395 7.140462 38 H 7.186336 7.809837 8.357331 8.746167 8.445536 39 H 9.207807 9.656277 9.958905 10.339706 10.193587 40 H 8.290123 8.542164 8.220057 8.236976 8.247834 41 H 5.937976 6.355121 6.159763 6.095564 5.929610 42 H 4.315861 5.255299 5.274306 4.259281 2.957970 43 H 4.670350 5.864530 6.283187 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539841 1.475220 0.000000 26 C 6.100759 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488380 5.517935 4.955658 3.765172 2.422315 30 C 5.126485 4.131562 3.774691 2.485959 1.400768 31 C 8.831542 7.726782 6.621465 5.705473 4.230375 32 H 6.297637 7.325575 9.051974 9.463356 10.891979 33 H 5.004939 6.456847 8.791467 8.601510 9.775706 34 H 2.958619 3.054633 4.257751 4.665100 6.008822 35 H 4.881452 5.285988 6.701803 6.299243 7.006588 36 H 1.085500 2.132661 4.487574 3.914675 4.948962 37 H 4.931526 3.482881 1.080120 2.213029 2.945840 38 H 6.297992 4.843429 2.718709 2.735252 2.162814 39 H 8.230943 6.870037 5.065434 4.654236 3.406310 40 H 6.949557 6.155364 5.899267 4.635134 3.406676 41 H 4.469098 3.733147 4.042993 2.677173 2.147307 42 H 2.751394 4.143579 6.477045 6.201650 7.348366 43 H 3.087500 4.117191 6.093028 6.141298 7.420375 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915392 13.234809 13.615355 12.741328 11.366267 33 H 11.059121 12.181231 12.161597 11.016061 9.766813 34 H 6.927224 8.206877 8.663661 7.961005 6.633948 35 H 8.110609 8.966504 8.854985 7.865141 6.878442 36 H 6.272550 7.336746 7.316363 6.227200 4.935573 37 H 2.908948 4.244448 5.283735 5.315011 4.317022 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614873 9.729790 9.748692 8.658162 7.388905 43 H 8.522185 9.738141 9.983075 9.070127 7.753271 31 32 33 34 35 31 C 0.000000 32 H 15.027817 0.000000 33 H 13.451919 4.168890 0.000000 34 H 10.059786 5.528445 6.130691 0.000000 35 H 9.979581 7.858380 7.020323 4.186048 0.000000 36 H 8.635559 6.863320 4.858881 3.969631 5.129962 37 H 6.625985 9.746447 9.768514 4.952072 7.498992 38 H 4.586307 11.770618 11.274520 6.811325 8.469580 39 H 2.674192 14.048501 13.162270 8.984423 9.874951 40 H 2.674183 13.215456 11.196643 8.582947 8.040414 41 H 4.599892 10.737925 8.881083 6.244574 6.212770 42 H 11.057327 5.194254 2.568147 4.799898 6.247829 43 H 11.345542 4.809570 3.514776 4.755982 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625588 2.241469 0.000000 39 H 8.337731 4.694557 2.459382 0.000000 40 H 6.546636 6.338025 4.959174 4.301959 0.000000 41 H 4.127755 4.792339 4.296570 4.958215 2.482336 42 H 2.485846 7.482594 8.848736 10.700258 8.921491 43 H 3.241830 6.968932 8.557997 10.611044 9.505132 41 42 43 41 H 0.000000 42 H 6.566604 0.000000 43 H 7.119072 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277569 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3780726464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000036 -0.000014 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1228 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1790 1299. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 -0.000000240 -0.000001069 2 9 0.000000221 0.000001472 -0.000000090 3 9 0.000000283 0.000001297 0.000000969 4 8 0.000000018 0.000000950 -0.000000869 5 1 0.000000182 0.000001305 -0.000000834 6 7 0.000000380 0.000002599 -0.000000041 7 7 0.000000321 0.000001932 -0.000000508 8 7 0.000000175 0.000001673 0.000000017 9 7 -0.000000128 -0.000000668 0.000000102 10 7 -0.000000419 -0.000003724 0.000000682 11 6 0.000000279 0.000002466 -0.000000399 12 6 0.000000258 0.000001862 0.000000375 13 6 0.000000100 0.000000964 -0.000000072 14 6 0.000000294 0.000000673 -0.000000297 15 6 0.000000172 0.000000715 0.000000268 16 6 0.000000039 0.000001075 -0.000000049 17 6 0.000000154 0.000001361 0.000000314 18 6 0.000000236 0.000001232 0.000000890 19 6 0.000000139 0.000001220 0.000001058 20 6 0.000000284 0.000001232 0.000000863 21 6 -0.000000071 0.000000217 -0.000000045 22 6 -0.000000140 -0.000000202 -0.000000256 23 6 -0.000000231 -0.000000761 -0.000001021 24 6 -0.000000112 -0.000001052 -0.000000430 25 6 -0.000000278 -0.000001611 -0.000000200 26 6 -0.000000262 -0.000002070 -0.000000642 27 6 -0.000000432 -0.000002560 -0.000000326 28 6 -0.000000333 -0.000002774 0.000000211 29 6 -0.000000238 -0.000002245 0.000000644 30 6 -0.000000239 -0.000001846 0.000000357 31 6 -0.000000478 -0.000003251 0.000000522 32 1 0.000000342 0.000002858 -0.000000739 33 1 0.000000271 0.000001887 0.000000800 34 1 0.000000112 0.000001008 -0.000000572 35 1 0.000000266 0.000001119 0.000001049 36 1 0.000000104 0.000000055 0.000000458 37 1 -0.000000220 -0.000001057 -0.000001398 38 1 -0.000000338 -0.000001911 -0.000001054 39 1 -0.000000454 -0.000002891 -0.000000676 40 1 -0.000000215 -0.000002442 0.000001124 41 1 -0.000000102 -0.000001459 0.000000730 42 1 0.000000135 0.000000821 0.000000467 43 1 0.000000073 0.000000769 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000046 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 57 58 59 60 121 DE= -1.96D-11 DEPred=-4.65D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00013 0.00190 0.00266 0.00310 0.00802 Eigenvalues --- 0.01191 0.01392 0.01593 0.01662 0.01757 Eigenvalues --- 0.01817 0.01891 0.01929 0.02042 0.02082 Eigenvalues --- 0.02099 0.02144 0.02156 0.02173 0.02194 Eigenvalues --- 0.02206 0.02235 0.02252 0.02303 0.02306 Eigenvalues --- 0.02515 0.02554 0.02584 0.02633 0.02801 Eigenvalues --- 0.03032 0.03298 0.04321 0.05174 0.05703 Eigenvalues --- 0.05763 0.05922 0.06704 0.06742 0.07490 Eigenvalues --- 0.07787 0.08440 0.09147 0.10369 0.12315 Eigenvalues --- 0.13210 0.13990 0.15251 0.15856 0.15935 Eigenvalues --- 0.16003 0.16005 0.16025 0.16094 0.16214 Eigenvalues --- 0.16473 0.17106 0.18199 0.19647 0.20630 Eigenvalues --- 0.22005 0.22147 0.22813 0.22958 0.23796 Eigenvalues --- 0.24047 0.24052 0.24714 0.24852 0.25169 Eigenvalues --- 0.25549 0.26098 0.27739 0.28799 0.29267 Eigenvalues --- 0.29585 0.30300 0.31441 0.32216 0.32591 Eigenvalues --- 0.33144 0.34324 0.34487 0.34752 0.34991 Eigenvalues --- 0.35055 0.35285 0.35355 0.35383 0.35431 Eigenvalues --- 0.35473 0.35649 0.35688 0.35965 0.36082 Eigenvalues --- 0.36279 0.36895 0.38989 0.40116 0.42240 Eigenvalues --- 0.42525 0.43184 0.45394 0.45832 0.46445 Eigenvalues --- 0.46874 0.47099 0.48247 0.49489 0.50072 Eigenvalues --- 0.51017 0.51823 0.52639 0.52904 0.53526 Eigenvalues --- 0.55071 0.56268 0.56840 0.59007 0.61887 Eigenvalues --- 0.64576 0.67253 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.32836974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42323 0.57677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 -0.00000 2.74943 R13 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-0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.347539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645092 5.301656 7.296111 2 9 0 -1.111906 7.922391 3.842295 3 9 0 3.888836 9.620146 3.882913 4 8 0 3.114668 5.624688 4.903603 5 1 0 3.256973 5.387651 3.965557 6 7 0 5.257061 7.456350 0.950451 7 7 0 4.349993 6.052611 2.458233 8 7 0 4.951466 7.088116 3.082325 9 7 0 2.053994 7.542744 8.479280 10 7 0 -0.390170 9.412782 15.447096 11 6 0 4.556506 6.319394 1.181204 12 6 0 5.483782 7.914223 2.169974 13 6 0 4.939319 7.173519 4.534698 14 6 0 3.539409 6.927139 5.063155 15 6 0 2.419410 8.005661 4.927129 16 6 0 1.063409 7.509840 4.594753 17 6 0 0.117143 8.360893 4.154710 18 6 0 0.345924 9.792191 4.256742 19 6 0 1.633638 10.180313 4.202817 20 6 0 2.659060 9.344712 4.365067 21 6 0 3.074998 7.578026 6.296457 22 6 0 2.295472 6.918106 7.364541 23 6 0 1.007608 5.523163 8.871712 24 6 0 1.323189 6.765217 9.351002 25 6 0 0.953167 7.318332 10.667597 26 6 0 0.298613 6.535043 11.627793 27 6 0 -0.050128 7.068851 12.858001 28 6 0 0.258119 8.404353 13.144496 29 6 0 0.915155 9.196508 12.196850 30 6 0 1.258221 8.651985 10.968369 31 6 0 -0.101013 8.962900 14.419953 32 1 0 4.188757 5.671941 0.398436 33 1 0 6.011319 8.818203 2.437785 34 1 0 0.834133 6.459038 4.721715 35 1 0 -0.485271 10.428257 4.555976 36 1 0 3.702290 8.371912 6.689597 37 1 0 0.442945 4.734784 9.347395 38 1 0 0.061605 5.497295 11.420395 39 1 0 -0.556176 6.459226 13.597915 40 1 0 1.151634 10.229616 12.425571 41 1 0 1.766557 9.256046 10.226475 42 1 0 5.325779 8.148533 4.820422 43 1 0 5.584420 6.391649 4.944432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137912 0.000000 3 F 5.944213 5.281235 0.000000 4 O 2.826323 4.926432 4.195811 0.000000 5 H 3.701100 5.052445 4.280199 0.977940 0.000000 6 N 7.612912 7.010256 3.892735 4.855125 4.167821 7 N 5.593343 5.936670 3.869068 2.772901 1.977092 8 N 5.646197 6.167499 2.860297 2.971952 2.557927 9 N 2.567014 5.627493 5.367386 4.193976 5.144441 10 N 9.353192 11.722353 12.332202 11.738773 12.701538 11 C 6.848665 6.463892 4.317405 4.051884 3.210850 12 C 6.916526 6.804397 2.896237 4.281051 3.816591 13 C 4.688411 6.136575 2.741226 2.421635 2.518637 14 C 3.349137 4.910779 2.960973 1.379217 1.911679 15 C 3.677402 3.695130 2.419951 2.480518 2.912063 16 C 3.537197 2.338458 3.597659 2.803007 3.116295 17 C 4.643486 1.341807 3.985633 4.127083 4.328334 18 C 5.575886 2.406904 3.566732 5.045042 5.287624 19 C 5.776668 3.572982 2.345644 4.841309 5.065681 20 C 5.095630 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865353 3.264626 2.399405 3.203740 22 C 1.743728 5.002503 4.686317 2.898315 3.849658 23 C 1.714051 5.961852 7.069290 4.493986 5.398922 24 C 2.543267 6.133073 6.680806 4.928444 5.885594 25 C 3.989067 7.156407 7.742637 6.384680 7.345228 26 C 4.700821 8.032949 9.076934 7.346676 8.293265 27 C 6.077118 9.118051 10.128018 8.681820 9.635294 28 C 6.764173 9.414893 10.021835 9.154165 10.116646 29 C 6.302375 8.690854 8.839898 8.413514 9.367267 30 C 4.985965 7.545246 7.619787 7.027966 7.980617 31 C 8.197726 10.676676 11.286278 10.585140 11.547851 32 H 7.361064 6.709822 5.274453 4.631676 3.697756 33 H 7.418448 7.315426 2.690063 4.966828 4.657167 34 H 2.936785 2.588793 4.475199 2.435172 2.754958 35 H 6.191028 2.679809 4.498764 6.012876 6.305608 36 H 3.745183 5.611210 3.077395 3.329011 4.065036 37 H 2.444232 6.548628 8.099475 5.260924 6.108123 38 H 4.422151 8.042749 9.405277 7.197639 8.111535 39 H 6.774827 9.880375 11.141401 9.474313 10.414926 40 H 7.130193 9.171670 8.991148 9.035423 9.972408 41 H 4.923310 7.128951 6.699061 6.583094 7.508988 42 H 5.270787 6.515493 2.260392 3.356444 3.554324 43 H 4.715589 6.956914 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614009 6.142406 0.000000 10 N 15.680292 14.229211 13.668384 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811598 15.412798 12 C 1.322227 2.198675 1.340968 7.190882 14.595580 13 C 3.609402 2.432169 1.454933 4.901138 12.349015 14 C 4.488288 2.864868 2.437931 3.775623 11.377444 15 C 4.916093 3.692831 3.264429 3.600777 10.979228 16 C 5.556124 4.182090 4.193123 4.008976 11.113389 17 C 6.124070 5.111089 5.112793 4.808603 11.352612 18 C 6.364509 5.766426 5.468299 5.080092 11.220954 19 C 5.579163 5.240238 4.671742 5.041984 11.450708 20 C 4.687763 4.163316 3.463059 4.532100 11.494076 21 C 5.775463 4.322553 3.753903 2.410064 9.955296 22 C 7.085285 5.389063 5.041883 1.300433 8.874896 23 C 9.194642 7.251522 7.177751 2.308167 7.766504 24 C 9.301734 7.561720 7.250171 1.377869 6.863495 25 C 10.628521 8.974081 8.577630 2.459860 5.388403 26 C 11.808498 10.036297 9.745766 3.742988 4.831447 27 C 13.042475 11.337944 10.980900 4.881097 3.508996 28 C 13.212981 11.682053 11.180666 5.072651 2.595992 29 C 12.180385 10.794576 10.188803 4.225189 3.509237 30 C 10.852600 9.420096 8.847341 2.838879 4.832701 31 C 14.574159 13.090607 12.553254 6.477075 1.158028 32 H 2.151770 2.100873 3.128983 8.564879 16.168569 33 H 2.153070 3.226287 2.128831 7.333954 14.511194 34 H 5.897402 4.201167 4.476133 4.096556 11.191842 35 H 7.403136 6.850299 6.548764 5.492391 10.938771 36 H 6.016091 4.868585 4.027528 2.570480 9.722419 37 H 10.054417 8.028838 8.069451 3.351677 7.732017 38 H 11.851176 9.950829 9.796166 4.099224 5.634666 39 H 13.955154 12.179012 11.887273 5.847001 3.488627 40 H 12.498956 11.270524 10.564280 4.858678 3.489124 41 H 10.073090 8.791002 8.116800 2.463882 5.650745 42 H 3.931985 3.305296 2.070163 4.945584 12.132461 43 H 4.146400 2.796416 2.086418 5.126800 12.455076 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123183 2.682611 1.560804 0.000000 16 C 5.027048 5.057942 3.890938 2.586410 1.481570 17 C 5.719913 5.739295 4.980726 3.820056 2.454232 18 C 6.264843 5.854823 5.294712 4.365452 2.817881 19 C 5.707890 4.908282 4.480902 3.867207 2.423051 20 C 4.784333 3.852764 3.153162 2.665895 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610930 6.175848 3.881130 2.616073 2.671913 23 C 8.507208 8.406343 6.082081 4.783960 4.869879 24 C 8.797653 8.378419 6.036546 4.829439 4.723458 25 C 10.196743 9.648375 7.315929 6.184775 5.964500 26 C 11.283057 10.873751 8.500341 7.331505 7.180487 27 C 12.574989 12.065353 9.704788 8.582801 8.359125 28 C 12.881908 12.165029 9.877105 8.846304 8.506190 29 C 11.953313 11.093009 8.887910 7.932613 7.518627 30 C 10.588119 9.788330 7.558337 6.561285 6.185683 31 C 14.280934 13.503764 11.239443 10.244348 9.868260 32 H 1.080351 3.137398 4.463938 4.874093 5.393134 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139142 5.499834 4.171092 2.766625 2.224262 35 H 7.327439 6.902389 6.326132 5.358461 3.800513 36 H 5.940110 4.879568 2.758618 2.181562 2.210479 37 H 9.280035 9.329214 7.023308 5.722693 5.843270 38 H 11.212538 10.991444 8.603176 7.386073 7.349398 39 H 13.428842 13.007534 10.623209 9.478126 9.296672 40 H 12.382197 11.371272 9.271039 8.415046 7.923375 41 H 9.910836 8.973598 6.841027 5.935207 5.483863 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901758 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734819 4.063350 3.637685 2.650368 22 C 3.088666 4.138813 4.660421 4.590917 3.875236 23 C 4.716183 5.576356 6.321422 6.624164 6.135257 24 C 4.821187 5.567960 6.005756 6.185715 5.770432 25 C 6.076862 6.648576 6.898390 7.102630 6.836531 26 C 7.141343 7.695039 8.058762 8.378577 8.137145 27 C 8.349592 8.800262 9.030786 9.350319 9.200498 28 C 8.634046 8.990996 8.995887 9.219529 9.150255 29 C 7.788370 8.124721 7.982742 8.086325 8.024960 30 C 6.478072 6.914676 6.868646 6.946180 6.785706 31 C 10.000090 10.285194 10.206779 10.434604 10.433815 32 H 5.545697 6.157768 6.828642 6.428637 5.618130 33 H 5.553931 6.156158 6.029425 4.912716 3.902470 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381914 3.705902 2.727289 37 H 5.538368 6.341829 7.176457 7.585395 7.140461 38 H 7.186329 7.809830 8.357325 8.746163 8.445533 39 H 9.207810 9.656283 9.958913 10.339712 10.193588 40 H 8.290155 8.542215 8.220115 8.237017 8.247855 41 H 5.938008 6.355171 6.159819 6.095604 5.929631 42 H 4.315860 5.255298 5.274306 4.259281 2.957969 43 H 4.670350 5.864529 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100760 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975171 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488378 5.517935 4.955659 3.765172 2.422315 30 C 5.126483 4.131561 3.774692 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705474 4.230376 32 H 6.297640 7.325577 9.051975 9.463359 10.891983 33 H 5.004934 6.456842 8.791464 8.601505 9.775700 34 H 2.958618 3.054634 4.257750 4.665107 6.008832 35 H 4.881456 5.285994 6.701807 6.299259 7.006614 36 H 1.085500 2.132660 4.487574 3.914674 4.948959 37 H 4.931526 3.482881 1.080120 2.213029 2.945841 38 H 6.297993 4.843430 2.718708 2.735253 2.162814 39 H 8.230943 6.870038 5.065434 4.654236 3.406310 40 H 6.949554 6.155363 5.899268 4.635134 3.406676 41 H 4.469095 3.733146 4.042994 2.677173 2.147307 42 H 2.751394 4.143579 6.477046 6.201648 7.348362 43 H 3.087500 4.117191 6.093030 6.141295 7.420368 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915394 13.234812 13.615360 12.741335 11.366274 33 H 11.059117 12.181226 12.161589 11.016050 9.766802 34 H 6.927227 8.206884 8.663677 7.961027 6.633970 35 H 8.110621 8.966525 8.855026 7.865199 6.878495 36 H 6.272551 7.336745 7.316358 6.227192 4.935566 37 H 2.908948 4.244448 5.283737 5.315013 4.317024 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614873 9.729788 9.748684 8.658149 7.388893 43 H 8.522185 9.738137 9.983061 9.070107 7.753253 31 32 33 34 35 31 C 0.000000 32 H 15.027823 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059803 5.528450 6.130681 0.000000 35 H 9.979627 7.858386 7.020306 4.186048 0.000000 36 H 8.635554 6.863323 4.858877 3.969631 5.129967 37 H 6.625987 9.746447 9.768511 4.952070 7.498994 38 H 4.586307 11.770618 11.274520 6.811319 8.469575 39 H 2.674192 14.048503 13.162266 8.984425 9.874963 40 H 2.674183 13.215464 11.196629 8.582976 8.040488 41 H 4.599892 10.737933 8.881070 6.244602 6.212839 42 H 11.057317 5.194255 2.568147 4.799897 6.247830 43 H 11.345527 4.809567 3.514781 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625592 2.241466 0.000000 39 H 8.337731 4.694557 2.459382 0.000000 40 H 6.546626 6.338027 4.959174 4.301959 0.000000 41 H 4.127743 4.792342 4.296570 4.958215 2.482336 42 H 2.485845 7.482595 8.848742 10.700259 8.921474 43 H 3.241829 6.968935 8.558005 10.611044 9.505105 41 42 43 41 H 0.000000 42 H 6.566586 0.000000 43 H 7.119047 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277563 0.0637768 0.0619003 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3776225968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1042 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3244 344. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000059 -0.000000128 -0.000001028 2 9 0.000000149 0.000001465 -0.000000057 3 9 0.000000157 0.000001282 0.000001029 4 8 0.000000063 0.000000907 -0.000000882 5 1 0.000000099 0.000001278 -0.000000863 6 7 0.000000376 0.000002572 0.000000066 7 7 0.000000189 0.000001975 -0.000000530 8 7 0.000000236 0.000001612 -0.000000108 9 7 -0.000000120 -0.000000667 -0.000000120 10 7 -0.000000511 -0.000003680 0.000000687 11 6 0.000000257 0.000002465 -0.000000382 12 6 0.000000339 0.000001927 0.000000414 13 6 0.000000090 0.000000976 0.000000002 14 6 0.000000130 0.000000756 -0.000000217 15 6 0.000000163 0.000000889 0.000000158 16 6 0.000000152 0.000001094 -0.000000097 17 6 0.000000225 0.000001280 0.000000263 18 6 0.000000183 0.000001215 0.000000883 19 6 0.000000331 0.000001277 0.000001125 20 6 0.000000254 0.000001066 0.000000791 21 6 -0.000000009 0.000000234 0.000000050 22 6 -0.000000018 -0.000000219 -0.000000308 23 6 -0.000000190 -0.000000855 -0.000001006 24 6 -0.000000173 -0.000001095 -0.000000385 25 6 -0.000000224 -0.000001604 -0.000000190 26 6 -0.000000300 -0.000002092 -0.000000522 27 6 -0.000000323 -0.000002364 -0.000000253 28 6 -0.000000390 -0.000002705 0.000000321 29 6 -0.000000407 -0.000002371 0.000000785 30 6 -0.000000241 -0.000001735 0.000000419 31 6 -0.000000307 -0.000003424 0.000000198 32 1 0.000000310 0.000002858 -0.000000741 33 1 0.000000329 0.000001857 0.000000788 34 1 0.000000096 0.000001022 -0.000000593 35 1 0.000000241 0.000001139 0.000001115 36 1 0.000000039 0.000000034 0.000000442 37 1 -0.000000241 -0.000001056 -0.000001372 38 1 -0.000000297 -0.000001970 -0.000001057 39 1 -0.000000398 -0.000002905 -0.000000699 40 1 -0.000000284 -0.000002440 0.000001065 41 1 -0.000000158 -0.000001450 0.000000691 42 1 0.000000147 0.000000817 0.000000443 43 1 0.000000094 0.000000761 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000069 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 31 57 58 59 60 122 DE= -1.09D-11 DEPred=-1.35D-11 R= 8.10D-01 Trust test= 8.10D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00022 0.00171 0.00259 0.00358 0.00774 Eigenvalues --- 0.01018 0.01382 0.01594 0.01663 0.01756 Eigenvalues --- 0.01831 0.01877 0.01915 0.02044 0.02083 Eigenvalues --- 0.02100 0.02146 0.02152 0.02173 0.02195 Eigenvalues --- 0.02206 0.02227 0.02236 0.02302 0.02309 Eigenvalues --- 0.02495 0.02551 0.02575 0.02625 0.02759 Eigenvalues --- 0.03073 0.03204 0.04225 0.05233 0.05640 Eigenvalues --- 0.05759 0.05853 0.06662 0.06754 0.07484 Eigenvalues --- 0.07856 0.08606 0.09047 0.10050 0.12275 Eigenvalues --- 0.12930 0.14066 0.15230 0.15861 0.15937 Eigenvalues --- 0.16003 0.16006 0.16033 0.16111 0.16212 Eigenvalues --- 0.16440 0.17088 0.18163 0.19675 0.20581 Eigenvalues --- 0.21980 0.22129 0.22730 0.23046 0.23623 Eigenvalues --- 0.23964 0.24078 0.24666 0.24852 0.25181 Eigenvalues --- 0.25498 0.26134 0.27763 0.28520 0.29345 Eigenvalues --- 0.29748 0.30016 0.31388 0.32182 0.32647 Eigenvalues --- 0.33184 0.34250 0.34339 0.34783 0.34998 Eigenvalues --- 0.35010 0.35281 0.35372 0.35408 0.35434 Eigenvalues --- 0.35501 0.35657 0.35688 0.35966 0.36081 Eigenvalues --- 0.36156 0.36933 0.38858 0.40106 0.42242 Eigenvalues --- 0.42528 0.43269 0.45724 0.45833 0.46432 Eigenvalues --- 0.46892 0.47049 0.48000 0.49082 0.49984 Eigenvalues --- 0.50710 0.51902 0.52438 0.52879 0.53509 Eigenvalues --- 0.55141 0.55745 0.56730 0.58980 0.60663 Eigenvalues --- 0.64624 0.67432 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.34412577D-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: 0.24449 0.75551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 -0.00000 0.00000 2.74943 R13 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0.00000 0.00000 -0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.528428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645091 5.301655 7.296111 2 9 0 -1.111904 7.922400 3.842301 3 9 0 3.888841 9.620144 3.882914 4 8 0 3.114666 5.624687 4.903601 5 1 0 3.256971 5.387650 3.965555 6 7 0 5.257059 7.456350 0.950450 7 7 0 4.349990 6.052610 2.458231 8 7 0 4.951466 7.088113 3.082324 9 7 0 2.053994 7.542742 8.479279 10 7 0 -0.390176 9.412784 15.447092 11 6 0 4.556501 6.319395 1.181202 12 6 0 5.483782 7.914220 2.169973 13 6 0 4.939320 7.173514 4.534697 14 6 0 3.539410 6.927137 5.063155 15 6 0 2.419413 8.005661 4.927130 16 6 0 1.063410 7.509844 4.594756 17 6 0 0.117145 8.360899 4.154716 18 6 0 0.345930 9.792196 4.256747 19 6 0 1.633644 10.180316 4.202822 20 6 0 2.659065 9.344712 4.365070 21 6 0 3.075001 7.578023 6.296457 22 6 0 2.295473 6.918104 7.364541 23 6 0 1.007606 5.523162 8.871712 24 6 0 1.323189 6.765216 9.351001 25 6 0 0.953167 7.318331 10.667596 26 6 0 0.298626 6.535038 11.627798 27 6 0 -0.050117 7.068847 12.858005 28 6 0 0.258116 8.404354 13.144494 29 6 0 0.915139 9.196513 12.196842 30 6 0 1.258206 8.651989 10.968362 31 6 0 -0.101018 8.962901 14.419950 32 1 0 4.188750 5.671944 0.398434 33 1 0 6.011322 8.818199 2.437786 34 1 0 0.834132 6.459042 4.721717 35 1 0 -0.485264 10.428264 4.555982 36 1 0 3.702295 8.371907 6.689598 37 1 0 0.442942 4.734784 9.347394 38 1 0 0.061631 5.497286 11.420405 39 1 0 -0.556153 6.459218 13.597924 40 1 0 1.151607 10.229624 12.425559 41 1 0 1.766533 9.256053 10.226464 42 1 0 5.325781 8.148527 4.820422 43 1 0 5.584420 6.391643 4.944430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137912 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826323 4.926433 4.195810 0.000000 5 H 3.701101 5.052447 4.280198 0.977940 0.000000 6 N 7.612912 7.010257 3.892733 4.855125 4.167821 7 N 5.593343 5.936670 3.869067 2.772900 1.977091 8 N 5.646198 6.167500 2.860296 2.971952 2.557926 9 N 2.567015 5.627488 5.367386 4.193976 5.144441 10 N 9.353192 11.722343 12.332202 11.738774 12.701538 11 C 6.848665 6.463892 4.317402 4.051883 3.210849 12 C 6.916526 6.804398 2.896235 4.281050 3.816590 13 C 4.688411 6.136575 2.741227 2.421635 2.518637 14 C 3.349138 4.910780 2.960973 1.379217 1.911678 15 C 3.677403 3.695130 2.419951 2.480518 2.912063 16 C 3.537197 2.338458 3.597659 2.803008 3.116297 17 C 4.643486 1.341807 3.985633 4.127083 4.328336 18 C 5.575887 2.406904 3.566732 5.045043 5.287625 19 C 5.776669 3.572982 2.345644 4.841309 5.065681 20 C 5.095631 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865353 3.264627 2.399405 3.203740 22 C 1.743728 5.002500 4.686317 2.898316 3.849659 23 C 1.714051 5.961849 7.069291 4.493986 5.398923 24 C 2.543267 6.133069 6.680806 4.928445 5.885595 25 C 3.989067 7.156401 7.742637 6.384681 7.345229 26 C 4.700821 8.032953 9.076935 7.346676 8.293266 27 C 6.077118 9.118052 10.128019 8.681820 9.635295 28 C 6.764173 9.414883 10.021835 9.154166 10.116647 29 C 6.302374 8.690836 8.839897 8.413515 9.367267 30 C 4.985965 7.545228 7.619786 7.027967 7.980618 31 C 8.197726 10.676666 11.286278 10.585140 11.547851 32 H 7.361063 6.709822 5.274451 4.631675 3.697755 33 H 7.418448 7.315427 2.690063 4.966828 4.657166 34 H 2.936784 2.588793 4.475199 2.435172 2.754961 35 H 6.191029 2.679809 4.498764 6.012877 6.305610 36 H 3.745183 5.611210 3.077397 3.329011 4.065035 37 H 2.444232 6.548625 8.099476 5.260925 6.108124 38 H 4.422151 8.042763 9.405279 7.197638 8.111535 39 H 6.774827 9.880382 11.141402 9.474313 10.414927 40 H 7.130193 9.171645 8.991145 9.035425 9.972408 41 H 4.923310 7.128924 6.699058 6.583096 7.508989 42 H 5.270787 6.515493 2.260392 3.356444 3.554323 43 H 4.715589 6.956915 3.798029 2.586421 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142407 0.000000 10 N 15.680291 14.229211 13.668384 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412796 12 C 1.322227 2.198674 1.340968 7.190882 14.595580 13 C 3.609402 2.432169 1.454933 4.901138 12.349017 14 C 4.488288 2.864867 2.437931 3.775624 11.377444 15 C 4.916092 3.692831 3.264429 3.600776 10.979225 16 C 5.556125 4.182090 4.193124 4.008972 11.113383 17 C 6.124070 5.111089 5.112794 4.808598 11.352604 18 C 6.364508 5.766425 5.468299 5.080089 11.220946 19 C 5.579161 5.240237 4.671742 5.041982 11.450702 20 C 4.687762 4.163315 3.463059 4.532099 11.494073 21 C 5.775463 4.322553 3.753903 2.410065 9.955296 22 C 7.085285 5.389063 5.041883 1.300433 8.874895 23 C 9.194642 7.251522 7.177751 2.308167 7.766504 24 C 9.301734 7.561720 7.250171 1.377869 6.863495 25 C 10.628521 8.974081 8.577631 2.459860 5.388403 26 C 11.808498 10.036296 9.745765 3.742987 4.831447 27 C 13.042474 11.337944 10.980899 4.881096 3.508996 28 C 13.212980 11.682052 11.180666 5.072650 2.595991 29 C 12.180385 10.794576 10.188804 4.225189 3.509237 30 C 10.852600 9.420096 8.847342 2.838880 4.832701 31 C 14.574159 13.090606 12.553254 6.477075 1.158028 32 H 2.151769 2.100873 3.128983 8.564878 16.168567 33 H 2.153070 3.226286 2.128831 7.333954 14.511194 34 H 5.897403 4.201168 4.476134 4.096552 11.191836 35 H 7.403135 6.850298 6.548764 5.492388 10.938762 36 H 6.016091 4.868584 4.027528 2.570480 9.722420 37 H 10.054417 8.028839 8.069452 3.351677 7.732017 38 H 11.851175 9.950828 9.796163 4.099222 5.634666 39 H 13.955153 12.179012 11.887272 5.847001 3.488627 40 H 12.498956 11.270524 10.564282 4.858678 3.489124 41 H 10.073089 8.791003 8.116803 2.463883 5.650745 42 H 3.931986 3.305296 2.070163 4.945584 12.132462 43 H 4.146401 2.796417 2.086419 5.126802 12.455079 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630618 4.123183 2.682611 1.560805 0.000000 16 C 5.027048 5.057943 3.890938 2.586410 1.481570 17 C 5.719913 5.739296 4.980726 3.820056 2.454232 18 C 6.264842 5.854823 5.294713 4.365452 2.817881 19 C 5.707888 4.908281 4.480902 3.867207 2.423052 20 C 4.784331 3.852763 3.153162 2.665896 1.471870 21 C 5.472186 4.789898 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671912 23 C 8.507207 8.406343 6.082082 4.783960 4.869879 24 C 8.797652 8.378419 6.036546 4.829439 4.723457 25 C 10.196743 9.648375 7.315930 6.184775 5.964499 26 C 11.283056 10.873750 8.500339 7.331504 7.180488 27 C 12.574988 12.065352 9.704786 8.582801 8.359125 28 C 12.881907 12.165029 9.877106 8.846304 8.506188 29 C 11.953312 11.093010 8.887914 7.932614 7.518622 30 C 10.588118 9.788331 7.558341 6.561286 6.185678 31 C 14.280933 13.503764 11.239445 10.244348 9.868257 32 H 1.080351 3.137398 4.463938 4.874092 5.393132 33 H 3.152702 1.080370 2.872493 4.071736 4.445095 34 H 5.139142 5.499835 4.171092 2.766626 2.224262 35 H 7.327438 6.902389 6.326133 5.358462 3.800514 36 H 5.940110 4.879568 2.758618 2.181562 2.210479 37 H 9.280035 9.329215 7.023309 5.722694 5.843270 38 H 11.212538 10.991441 8.603171 7.386071 7.349401 39 H 13.428841 13.007533 10.623206 9.478125 9.296674 40 H 12.382195 11.371274 9.271044 8.415047 7.923369 41 H 9.910835 8.973600 6.841034 5.935208 5.483855 42 H 4.145050 2.665472 1.087033 2.177576 2.911834 43 H 3.901759 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734818 4.063350 3.637685 2.650368 22 C 3.088664 4.138810 4.660419 4.590917 3.875236 23 C 4.716181 5.576354 6.321421 6.624163 6.135257 24 C 4.821185 5.567956 6.005753 6.185713 5.770431 25 C 6.076858 6.648570 6.898386 7.102627 6.836530 26 C 7.141345 7.695041 8.058766 8.378580 8.137146 27 C 8.349593 8.800263 9.030787 9.350321 9.200498 28 C 8.634041 8.990989 8.995880 9.219524 9.150252 29 C 7.788360 8.124706 7.982728 8.086315 8.024955 30 C 6.478062 6.914660 6.868631 6.946170 6.785701 31 C 10.000085 10.285185 10.206771 10.434599 10.433813 32 H 5.545696 6.157767 6.828640 6.428635 5.618128 33 H 5.553931 6.156159 6.029425 4.912716 3.902470 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331267 36 H 3.477820 4.390792 4.381914 3.705903 2.727290 37 H 5.538366 6.341826 7.176455 7.585395 7.140461 38 H 7.186336 7.809840 8.357337 8.746171 8.445537 39 H 9.207813 9.656288 9.958919 10.339716 10.193591 40 H 8.290142 8.542195 8.220093 8.237002 8.247847 41 H 5.937992 6.355148 6.159795 6.095587 5.929621 42 H 4.315860 5.255298 5.274305 4.259280 2.957969 43 H 4.670351 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865847 3.587776 2.539842 1.475220 0.000000 26 C 6.100759 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404368 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488379 5.517935 4.955658 3.765172 2.422315 30 C 5.126484 4.131561 3.774692 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230375 32 H 6.297639 7.325576 9.051974 9.463358 10.891982 33 H 5.004934 6.456842 8.791464 8.601505 9.775700 34 H 2.958617 3.054632 4.257748 4.665103 6.008828 35 H 4.881456 5.285993 6.701806 6.299257 7.006610 36 H 1.085500 2.132660 4.487573 3.914674 4.948959 37 H 4.931526 3.482881 1.080120 2.213029 2.945841 38 H 6.297992 4.843429 2.718709 2.735252 2.162814 39 H 8.230943 6.870037 5.065435 4.654236 3.406310 40 H 6.949555 6.155363 5.899267 4.635134 3.406676 41 H 4.469096 3.733146 4.042993 2.677173 2.147307 42 H 2.751394 4.143580 6.477046 6.201649 7.348362 43 H 3.087500 4.117192 6.093030 6.141296 7.420369 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915393 13.234811 13.615359 12.741332 11.366271 33 H 11.059116 12.181225 12.161589 11.016051 9.766804 34 H 6.927228 8.206883 8.663671 7.961018 6.633960 35 H 8.110627 8.966528 8.855019 7.865181 6.878478 36 H 6.272549 7.336744 7.316359 6.227195 4.935568 37 H 2.908949 4.244449 5.283736 5.315012 4.317023 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614871 9.729786 9.748685 8.658153 7.388897 43 H 8.522182 9.738135 9.983064 9.070114 7.753260 31 32 33 34 35 31 C 0.000000 32 H 15.027821 0.000000 33 H 13.451910 4.168890 0.000000 34 H 10.059798 5.528450 6.130682 0.000000 35 H 9.979619 7.858384 7.020306 4.186048 0.000000 36 H 8.635554 6.863322 4.858877 3.969631 5.129968 37 H 6.625986 9.746447 9.768512 4.952068 7.498994 38 H 4.586307 11.770619 11.274517 6.811325 8.469589 39 H 2.674192 14.048503 13.162264 8.984427 9.874971 40 H 2.674183 13.215461 11.196631 8.582963 8.040462 41 H 4.599892 10.737930 8.881073 6.244587 6.212812 42 H 11.057319 5.194255 2.568147 4.799897 6.247830 43 H 11.345530 4.809568 3.514781 4.755983 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625588 2.241469 0.000000 39 H 8.337729 4.694557 2.459382 0.000000 40 H 6.546630 6.338026 4.959174 4.301959 0.000000 41 H 4.127748 4.792340 4.296570 4.958215 2.482336 42 H 2.485845 7.482596 8.848737 10.700255 8.921480 43 H 3.241829 6.968936 8.557998 10.611039 9.505115 41 42 43 41 H 0.000000 42 H 6.566594 0.000000 43 H 7.119058 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277564 0.0637768 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3777834446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000008 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2223 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1768 1306. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000000127 -0.000001049 2 9 0.000000149 0.000001449 -0.000000035 3 9 0.000000264 0.000001301 0.000001022 4 8 0.000000041 0.000000861 -0.000000823 5 1 0.000000080 0.000001234 -0.000000952 6 7 0.000000348 0.000002544 0.000000184 7 7 0.000000181 0.000001870 -0.000000570 8 7 0.000000216 0.000001614 -0.000000149 9 7 -0.000000079 -0.000000743 -0.000000088 10 7 -0.000000464 -0.000003719 0.000000651 11 6 0.000000302 0.000002452 -0.000000373 12 6 0.000000337 0.000002087 0.000000384 13 6 0.000000115 0.000000977 0.000000015 14 6 0.000000062 0.000000782 -0.000000178 15 6 0.000000087 0.000000902 0.000000236 16 6 0.000000160 0.000001072 -0.000000133 17 6 0.000000296 0.000001314 0.000000174 18 6 0.000000217 0.000001208 0.000000872 19 6 0.000000272 0.000001243 0.000001134 20 6 0.000000159 0.000001087 0.000000773 21 6 0.000000058 0.000000277 0.000000060 22 6 0.000000007 -0.000000204 -0.000000297 23 6 -0.000000167 -0.000000831 -0.000000958 24 6 -0.000000203 -0.000001075 -0.000000427 25 6 -0.000000218 -0.000001644 -0.000000166 26 6 -0.000000346 -0.000002016 -0.000000584 27 6 -0.000000351 -0.000002562 -0.000000359 28 6 -0.000000354 -0.000002710 0.000000243 29 6 -0.000000270 -0.000002339 0.000000669 30 6 -0.000000201 -0.000001760 0.000000429 31 6 -0.000000403 -0.000003281 0.000000458 32 1 0.000000336 0.000002829 -0.000000731 33 1 0.000000324 0.000001867 0.000000772 34 1 0.000000096 0.000001023 -0.000000597 35 1 0.000000239 0.000001142 0.000001135 36 1 0.000000010 0.000000057 0.000000438 37 1 -0.000000243 -0.000001024 -0.000001377 38 1 -0.000000359 -0.000001957 -0.000001070 39 1 -0.000000451 -0.000002891 -0.000000675 40 1 -0.000000251 -0.000002423 0.000001113 41 1 -0.000000164 -0.000001475 0.000000731 42 1 0.000000151 0.000000832 0.000000431 43 1 0.000000094 0.000000759 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000021 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 31 57 58 59 60 123 DE= -4.55D-12 DEPred=-1.53D-11 R= 2.98D-01 Trust test= 2.98D-01 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00184 0.00255 0.00325 0.00773 Eigenvalues --- 0.01171 0.01387 0.01593 0.01653 0.01758 Eigenvalues --- 0.01818 0.01897 0.01926 0.02038 0.02081 Eigenvalues --- 0.02100 0.02145 0.02156 0.02173 0.02194 Eigenvalues --- 0.02206 0.02235 0.02243 0.02301 0.02307 Eigenvalues --- 0.02511 0.02554 0.02579 0.02623 0.02781 Eigenvalues --- 0.03050 0.03269 0.04301 0.05194 0.05710 Eigenvalues --- 0.05759 0.05924 0.06684 0.06748 0.07487 Eigenvalues --- 0.07839 0.08474 0.09144 0.10344 0.12325 Eigenvalues --- 0.13236 0.14157 0.15249 0.15829 0.15939 Eigenvalues --- 0.16000 0.16005 0.16026 0.16086 0.16214 Eigenvalues --- 0.16476 0.17093 0.18183 0.19713 0.20604 Eigenvalues --- 0.21999 0.22135 0.22802 0.22988 0.23808 Eigenvalues --- 0.24041 0.24079 0.24723 0.24826 0.25171 Eigenvalues --- 0.25538 0.26111 0.27753 0.28863 0.29299 Eigenvalues --- 0.29664 0.30411 0.31560 0.32267 0.32614 Eigenvalues --- 0.33274 0.34301 0.34506 0.34751 0.34995 Eigenvalues --- 0.35062 0.35287 0.35368 0.35389 0.35430 Eigenvalues --- 0.35476 0.35651 0.35689 0.35967 0.36080 Eigenvalues --- 0.36414 0.36879 0.39007 0.40115 0.42242 Eigenvalues --- 0.42525 0.43262 0.45597 0.45835 0.46444 Eigenvalues --- 0.46885 0.47104 0.48216 0.49524 0.49874 Eigenvalues --- 0.50983 0.51822 0.52604 0.52874 0.53509 Eigenvalues --- 0.55072 0.56180 0.56770 0.58997 0.61638 Eigenvalues --- 0.64567 0.67411 1.29721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.96168300D-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: 0.85932 0.14068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 -0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 0.00000 2.74943 R13 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0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 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=-8.265912D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645106 5.301649 7.296115 2 9 0 -1.111905 7.922406 3.842316 3 9 0 3.888843 9.620143 3.882914 4 8 0 3.114666 5.624686 4.903599 5 1 0 3.256964 5.387651 3.965552 6 7 0 5.257056 7.456351 0.950446 7 7 0 4.349979 6.052614 2.458226 8 7 0 4.951463 7.088112 3.082319 9 7 0 2.053999 7.542741 8.479279 10 7 0 -0.390196 9.412790 15.447082 11 6 0 4.556491 6.319399 1.181197 12 6 0 5.483784 7.914217 2.169970 13 6 0 4.939320 7.173511 4.534693 14 6 0 3.539411 6.927135 5.063154 15 6 0 2.419416 8.005661 4.927133 16 6 0 1.063411 7.509845 4.594762 17 6 0 0.117146 8.360903 4.154726 18 6 0 0.345933 9.792200 4.256761 19 6 0 1.633648 10.180318 4.202831 20 6 0 2.659068 9.344711 4.365073 21 6 0 3.075007 7.578020 6.296458 22 6 0 2.295481 6.918101 7.364543 23 6 0 1.007620 5.523157 8.871716 24 6 0 1.323196 6.765213 9.351003 25 6 0 0.953169 7.318330 10.667595 26 6 0 0.298629 6.535037 11.627797 27 6 0 -0.050119 7.068848 12.858002 28 6 0 0.258107 8.404357 13.144489 29 6 0 0.915130 9.196516 12.196837 30 6 0 1.258203 8.651990 10.968359 31 6 0 -0.101032 8.962906 14.419942 32 1 0 4.188734 5.671952 0.398428 33 1 0 6.011331 8.818192 2.437783 34 1 0 0.834133 6.459043 4.721722 35 1 0 -0.485258 10.428267 4.556002 36 1 0 3.702302 8.371904 6.689598 37 1 0 0.442958 4.734778 9.347399 38 1 0 0.061638 5.497284 11.420407 39 1 0 -0.556156 6.459219 13.597921 40 1 0 1.151593 10.229629 12.425551 41 1 0 1.766528 9.256054 10.226460 42 1 0 5.325784 8.148523 4.820418 43 1 0 5.584420 6.391638 4.944423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137919 0.000000 3 F 5.944215 5.281235 0.000000 4 O 2.826321 4.926433 4.195810 0.000000 5 H 3.701099 5.052444 4.280197 0.977940 0.000000 6 N 7.612913 7.010263 3.892733 4.855126 4.167823 7 N 5.593341 5.936666 3.869062 2.772900 1.977092 8 N 5.646196 6.167502 2.860296 2.971953 2.557928 9 N 2.567014 5.627480 5.367386 4.193976 5.144441 10 N 9.353192 11.722317 12.332200 11.738774 12.701537 11 C 6.848665 6.463892 4.317399 4.051884 3.210850 12 C 6.916526 6.804405 2.896238 4.281052 3.816593 13 C 4.688408 6.136576 2.741227 2.421635 2.518639 14 C 3.349136 4.910780 2.960973 1.379217 1.911679 15 C 3.677406 3.695130 2.419951 2.480518 2.912061 16 C 3.537204 2.338458 3.597659 2.803007 3.116294 17 C 4.643493 1.341807 3.985632 4.127083 4.328333 18 C 5.575892 2.406904 3.566732 5.045042 5.287623 19 C 5.776673 3.572982 2.345644 4.841309 5.065680 20 C 5.095634 4.064046 1.349328 3.786314 4.021868 21 C 2.868065 4.865352 3.264627 2.399405 3.203739 22 C 1.743728 5.002499 4.686318 2.898315 3.849658 23 C 1.714051 5.961850 7.069292 4.493985 5.398921 24 C 2.543267 6.133062 6.680806 4.928444 5.885594 25 C 3.989067 7.156387 7.742637 6.384681 7.345228 26 C 4.700821 8.032940 9.076934 7.346676 8.293265 27 C 6.077118 9.118035 10.128018 8.681820 9.635294 28 C 6.764173 9.414863 10.021833 9.154166 10.116646 29 C 6.302375 8.690814 8.839895 8.413516 9.367267 30 C 4.985965 7.545210 7.619784 7.027968 7.980617 31 C 8.197726 10.676642 11.286276 10.585141 11.547850 32 H 7.361064 6.709820 5.274446 4.631676 3.697756 33 H 7.418449 7.315438 2.690071 4.966830 4.657169 34 H 2.936791 2.588793 4.475199 2.435172 2.754957 35 H 6.191034 2.679809 4.498764 6.012876 6.305607 36 H 3.745182 5.611208 3.077397 3.329011 4.065036 37 H 2.444232 6.548628 8.099476 5.260924 6.108122 38 H 4.422151 8.042754 9.405279 7.197638 8.111534 39 H 6.774827 9.880365 11.141401 9.474313 10.414926 40 H 7.130193 9.171621 8.991143 9.035425 9.972408 41 H 4.923310 7.128906 6.699057 6.583096 7.508988 42 H 5.270784 6.515494 2.260393 3.356445 3.554325 43 H 4.715584 6.956915 3.798029 2.586420 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182320 6.614007 6.142407 0.000000 10 N 15.680292 14.229210 13.668387 7.617181 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412795 12 C 1.322227 2.198675 1.340968 7.190884 14.595584 13 C 3.609401 2.432170 1.454933 4.901140 12.349022 14 C 4.488289 2.864866 2.437931 3.775624 11.377445 15 C 4.916094 3.692827 3.264429 3.600773 10.979219 16 C 5.556128 4.182085 4.193124 4.008967 11.113371 17 C 6.124075 5.111084 5.112795 4.808591 11.352584 18 C 6.364514 5.766421 5.468300 5.080080 11.220923 19 C 5.579166 5.240232 4.671742 5.041976 11.450687 20 C 4.687764 4.163310 3.463059 4.532096 11.494066 21 C 5.775464 4.322551 3.753903 2.410065 9.955297 22 C 7.085286 5.389061 5.041883 1.300433 8.874896 23 C 9.194643 7.251520 7.177750 2.308167 7.766504 24 C 9.301735 7.561719 7.250171 1.377869 6.863495 25 C 10.628522 8.974079 8.577632 2.459860 5.388403 26 C 11.808499 10.036295 9.745766 3.742988 4.831447 27 C 13.042475 11.337943 10.980901 4.881096 3.508996 28 C 13.212981 11.682051 11.180668 5.072651 2.595991 29 C 12.180386 10.794575 10.188807 4.225190 3.509237 30 C 10.852601 9.420095 8.847344 2.838880 4.832701 31 C 14.574160 13.090606 12.553257 6.477075 1.158028 32 H 2.151770 2.100873 3.128983 8.564876 16.168563 33 H 2.153070 3.226287 2.128831 7.333958 14.511201 34 H 5.897405 4.201164 4.476134 4.096549 11.191825 35 H 7.403141 6.850294 6.548765 5.492376 10.938732 36 H 6.016091 4.868583 4.027528 2.570482 9.722423 37 H 10.054418 8.028837 8.069451 3.351677 7.732016 38 H 11.851176 9.950827 9.796164 4.099223 5.634666 39 H 13.955154 12.179011 11.887273 5.847001 3.488627 40 H 12.498957 11.270523 10.564285 4.858679 3.489124 41 H 10.073090 8.791002 8.116805 2.463884 5.650745 42 H 3.931985 3.305296 2.070163 4.945586 12.132468 43 H 4.146400 2.796419 2.086419 5.126804 12.455089 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622904 1.516482 0.000000 15 C 4.630616 4.123186 2.682611 1.560804 0.000000 16 C 5.027046 5.057947 3.890938 2.586410 1.481570 17 C 5.719912 5.739302 4.980727 3.820056 2.454232 18 C 6.264841 5.854829 5.294713 4.365452 2.817880 19 C 5.707887 4.908287 4.480902 3.867207 2.423051 20 C 4.784328 3.852767 3.153162 2.665895 1.471870 21 C 5.472186 4.789900 2.596749 1.469817 1.577253 22 C 6.610929 6.175849 3.881130 2.616073 2.671912 23 C 8.507207 8.406344 6.082081 4.783959 4.869880 24 C 8.797652 8.378421 6.036547 4.829439 4.723455 25 C 10.196742 9.648378 7.315932 6.184775 5.964496 26 C 11.283056 10.873752 8.500341 7.331504 7.180486 27 C 12.574988 12.065354 9.704789 8.582801 8.359121 28 C 12.881906 12.165032 9.877111 8.846305 8.506183 29 C 11.953310 11.093014 8.887919 7.932615 7.518617 30 C 10.588117 9.788334 7.558345 6.561287 6.185674 31 C 14.280932 13.503768 11.239450 10.244349 9.868252 32 H 1.080351 3.137398 4.463938 4.874091 5.393130 33 H 3.152702 1.080370 2.872493 4.071739 4.445101 34 H 5.139141 5.499839 4.171092 2.766626 2.224262 35 H 7.327438 6.902396 6.326132 5.358461 3.800512 36 H 5.940109 4.879569 2.758618 2.181562 2.210478 37 H 9.280035 9.329215 7.023307 5.722693 5.843271 38 H 11.212537 10.991443 8.603172 7.386071 7.349400 39 H 13.428840 13.007535 10.623209 9.478126 9.296670 40 H 12.382194 11.371278 9.271050 8.415048 7.923363 41 H 9.910833 8.973603 6.841038 5.935210 5.483850 42 H 4.145049 2.665471 1.087033 2.177576 2.911834 43 H 3.901760 3.166381 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758660 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734817 4.063348 3.637684 2.650368 22 C 3.088664 4.138809 4.660417 4.590915 3.875236 23 C 4.716182 5.576355 6.321421 6.624164 6.135258 24 C 4.821181 5.567950 6.005746 6.185709 5.770429 25 C 6.076852 6.648560 6.898374 7.102619 6.836526 26 C 7.141339 7.695032 8.058754 8.378572 8.137143 27 C 8.349585 8.800250 9.030773 9.350311 9.200494 28 C 8.634031 8.990973 8.995862 9.219512 9.150246 29 C 7.788349 8.124689 7.982708 8.086301 8.024948 30 C 6.478053 6.914646 6.868614 6.946158 6.785695 31 C 10.000074 10.285167 10.206750 10.434585 10.433806 32 H 5.545693 6.157764 6.828637 6.428631 5.618124 33 H 5.553939 6.156169 6.029436 4.912727 3.902479 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705901 2.727289 37 H 5.538368 6.341829 7.176457 7.585396 7.140462 38 H 7.186333 7.809834 8.357329 8.746166 8.445535 39 H 9.207806 9.656276 9.958906 10.339707 10.193587 40 H 8.290130 8.542175 8.220071 8.236986 8.247839 41 H 5.937983 6.355133 6.159777 6.095574 5.929615 42 H 4.315861 5.255298 5.274306 4.259281 2.957969 43 H 4.670350 5.864530 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613826 2.216920 1.368213 0.000000 25 C 4.865848 3.587776 2.539842 1.475220 0.000000 26 C 6.100760 4.723293 3.020357 2.507292 1.401413 27 C 7.285570 5.975170 4.404367 3.778523 2.422130 28 C 7.450723 6.306157 5.207655 4.267522 2.792412 29 C 6.488379 5.517935 4.955658 3.765172 2.422315 30 C 5.126484 4.131562 3.774692 2.485959 1.400768 31 C 8.831541 7.726782 6.621465 5.705473 4.230375 32 H 6.297637 7.325575 9.051974 9.463356 10.891980 33 H 5.004937 6.456845 8.791466 8.601508 9.775704 34 H 2.958618 3.054632 4.257750 4.665101 6.008823 35 H 4.881453 5.285989 6.701804 6.299247 7.006594 36 H 1.085500 2.132661 4.487573 3.914675 4.948961 37 H 4.931526 3.482881 1.080120 2.213029 2.945841 38 H 6.297992 4.843429 2.718709 2.735252 2.162814 39 H 8.230943 6.870037 5.065434 4.654236 3.406310 40 H 6.949556 6.155363 5.899267 4.635134 3.406676 41 H 4.469097 3.733147 4.042993 2.677174 2.147307 42 H 2.751394 4.143579 6.477045 6.201650 7.348365 43 H 3.087500 4.117191 6.093028 6.141298 7.420374 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428131 1.399014 0.000000 30 C 2.416015 2.790842 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915392 13.234809 13.615356 12.741329 11.366269 33 H 11.059120 12.181230 12.161595 11.016058 9.766810 34 H 6.927223 8.206877 8.663663 7.961009 6.633952 35 H 8.110611 8.966508 8.854994 7.865154 6.878455 36 H 6.272550 7.336746 7.316362 6.227198 4.935571 37 H 2.908948 4.244448 5.283736 5.315012 4.317023 38 H 1.084485 2.132835 3.385577 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874886 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614874 9.729789 9.748690 8.658159 7.388902 43 H 8.522186 9.738141 9.983072 9.070122 7.753267 31 32 33 34 35 31 C 0.000000 32 H 15.027818 0.000000 33 H 13.451917 4.168890 0.000000 34 H 10.059788 5.528447 6.130688 0.000000 35 H 9.979591 7.858382 7.020318 4.186048 0.000000 36 H 8.635558 6.863321 4.858880 3.969631 5.129964 37 H 6.625985 9.746447 9.768513 4.952071 7.498993 38 H 4.586307 11.770618 11.274520 6.811322 8.469578 39 H 2.674192 14.048501 13.162269 8.984421 9.874952 40 H 2.674183 13.215457 11.196639 8.582953 8.040432 41 H 4.599892 10.737927 8.881079 6.244579 6.212787 42 H 11.057324 5.194254 2.568147 4.799898 6.247829 43 H 11.345539 4.809569 3.514778 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560209 0.000000 38 H 6.625589 2.241468 0.000000 39 H 8.337731 4.694557 2.459382 0.000000 40 H 6.546634 6.338026 4.959174 4.301959 0.000000 41 H 4.127752 4.792340 4.296570 4.958215 2.482336 42 H 2.485845 7.482594 8.848738 10.700259 8.921487 43 H 3.241829 6.968933 8.558000 10.611045 9.505125 41 42 43 41 H 0.000000 42 H 6.566599 0.000000 43 H 7.119065 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637769 0.0619004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3779790339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000010 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2491. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 918 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2756 1237. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000170 -0.000000204 -0.000001058 2 9 0.000000232 0.000001455 -0.000000089 3 9 0.000000327 0.000001299 0.000000987 4 8 0.000000047 0.000000891 -0.000000820 5 1 0.000000158 0.000001294 -0.000000885 6 7 0.000000341 0.000002567 0.000000116 7 7 0.000000323 0.000001867 -0.000000552 8 7 0.000000190 0.000001682 -0.000000012 9 7 -0.000000081 -0.000000696 0.000000048 10 7 -0.000000414 -0.000003732 0.000000680 11 6 0.000000344 0.000002464 -0.000000438 12 6 0.000000229 0.000001968 0.000000311 13 6 0.000000108 0.000000940 -0.000000039 14 6 0.000000156 0.000000736 -0.000000250 15 6 0.000000211 0.000000798 0.000000233 16 6 0.000000030 0.000001079 -0.000000086 17 6 0.000000167 0.000001386 0.000000272 18 6 0.000000334 0.000001243 0.000000851 19 6 0.000000115 0.000001110 0.000001095 20 6 0.000000151 0.000001263 0.000000878 21 6 0.000000011 0.000000234 0.000000007 22 6 -0.000000098 -0.000000177 -0.000000232 23 6 -0.000000224 -0.000000788 -0.000001001 24 6 -0.000000135 -0.000001078 -0.000000463 25 6 -0.000000263 -0.000001612 -0.000000218 26 6 -0.000000322 -0.000002056 -0.000000598 27 6 -0.000000398 -0.000002549 -0.000000354 28 6 -0.000000334 -0.000002735 0.000000254 29 6 -0.000000255 -0.000002320 0.000000653 30 6 -0.000000218 -0.000001802 0.000000401 31 6 -0.000000448 -0.000003266 0.000000464 32 1 0.000000350 0.000002834 -0.000000732 33 1 0.000000269 0.000001881 0.000000788 34 1 0.000000101 0.000000976 -0.000000572 35 1 0.000000249 0.000001125 0.000001066 36 1 0.000000066 0.000000057 0.000000446 37 1 -0.000000235 -0.000001025 -0.000001392 38 1 -0.000000346 -0.000001931 -0.000001062 39 1 -0.000000442 -0.000002896 -0.000000674 40 1 -0.000000222 -0.000002435 0.000001120 41 1 -0.000000128 -0.000001465 0.000000716 42 1 0.000000144 0.000000848 0.000000458 43 1 0.000000079 0.000000768 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001088 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 0.000000057 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 31 57 58 59 60 124 Trust test= 0.00D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00013 0.00187 0.00293 0.00303 0.00808 Eigenvalues --- 0.01225 0.01386 0.01594 0.01663 0.01758 Eigenvalues --- 0.01815 0.01883 0.01933 0.02044 0.02083 Eigenvalues --- 0.02099 0.02143 0.02155 0.02173 0.02194 Eigenvalues --- 0.02206 0.02235 0.02263 0.02300 0.02304 Eigenvalues --- 0.02520 0.02558 0.02584 0.02637 0.02803 Eigenvalues --- 0.03042 0.03311 0.04282 0.05166 0.05711 Eigenvalues --- 0.05757 0.05924 0.06701 0.06749 0.07489 Eigenvalues --- 0.07735 0.08411 0.09144 0.10429 0.12349 Eigenvalues --- 0.13200 0.13925 0.15263 0.15847 0.15932 Eigenvalues --- 0.16002 0.16005 0.16024 0.16088 0.16214 Eigenvalues --- 0.16476 0.17103 0.18188 0.19651 0.20629 Eigenvalues --- 0.21990 0.22155 0.22782 0.23012 0.23790 Eigenvalues --- 0.24031 0.24046 0.24711 0.24847 0.25168 Eigenvalues --- 0.25530 0.26096 0.27721 0.28596 0.29180 Eigenvalues --- 0.29583 0.30252 0.31489 0.32221 0.32558 Eigenvalues --- 0.33104 0.34335 0.34480 0.34759 0.34987 Eigenvalues --- 0.35076 0.35288 0.35356 0.35379 0.35430 Eigenvalues --- 0.35472 0.35649 0.35693 0.35964 0.36085 Eigenvalues --- 0.36257 0.36927 0.39005 0.40140 0.42249 Eigenvalues --- 0.42525 0.43149 0.45393 0.45831 0.46451 Eigenvalues --- 0.46866 0.47075 0.48268 0.49445 0.50126 Eigenvalues --- 0.50996 0.51759 0.52601 0.52906 0.53523 Eigenvalues --- 0.55042 0.56252 0.56812 0.59015 0.61856 Eigenvalues --- 0.64556 0.67212 1.29695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.00890816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32113723D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00022892 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 3.29517 0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 -0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 -0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 -0.00000 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2.09744 A7 2.27355 0.00000 0.00000 0.00000 0.00000 2.27355 A8 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99861 -0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15959 -0.00000 0.00000 -0.00000 -0.00000 2.15959 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92423 0.00000 0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14201 A15 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92413 A16 1.88816 0.00000 0.00000 0.00000 0.00000 1.88816 A17 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A18 1.96310 -0.00000 0.00000 -0.00000 -0.00000 1.96310 A19 1.87329 0.00000 0.00000 0.00000 0.00000 1.87329 A20 1.91045 0.00000 0.00000 -0.00000 -0.00000 1.91045 A21 1.97948 0.00000 0.00000 0.00000 0.00000 1.97948 A22 2.00587 0.00000 0.00000 -0.00000 -0.00000 2.00587 A23 2.00199 -0.00000 0.00000 0.00000 0.00000 2.00199 A24 2.11739 -0.00000 0.00000 -0.00000 -0.00000 2.11739 A25 2.10846 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001325 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-8.190683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645195 5.301636 7.296144 2 9 0 -1.111938 7.922195 3.842307 3 9 0 3.888725 9.620179 3.882866 4 8 0 3.114747 5.624703 4.903624 5 1 0 3.257078 5.387651 3.965586 6 7 0 5.257025 7.456389 0.950438 7 7 0 4.350074 6.052615 2.458257 8 7 0 4.951471 7.088181 3.082321 9 7 0 2.053990 7.542761 8.479277 10 7 0 -0.390123 9.412795 15.447108 11 6 0 4.556558 6.319385 1.181220 12 6 0 5.483720 7.914307 2.169949 13 6 0 4.939325 7.173613 4.534693 14 6 0 3.539429 6.927175 5.063159 15 6 0 2.419380 8.005644 4.927122 16 6 0 1.063399 7.509756 4.594762 17 6 0 0.117091 8.360759 4.154712 18 6 0 0.345808 9.792069 4.256719 19 6 0 1.633503 10.180247 4.202778 20 6 0 2.658966 9.344697 4.365037 21 6 0 3.074992 7.578058 6.296453 22 6 0 2.295499 6.918117 7.364549 23 6 0 1.007695 5.523140 8.871739 24 6 0 1.323213 6.765218 9.351009 25 6 0 0.953174 7.318340 10.667597 26 6 0 0.298261 6.535171 11.627647 27 6 0 -0.050469 7.068980 12.857857 28 6 0 0.258142 8.404367 13.144502 29 6 0 0.915522 9.196405 12.196998 30 6 0 1.258576 8.651880 10.968514 31 6 0 -0.100977 8.962914 14.419962 32 1 0 4.188853 5.671887 0.398468 33 1 0 6.011187 8.818335 2.437737 34 1 0 0.834173 6.458945 4.721739 35 1 0 -0.485413 10.428103 4.555948 36 1 0 3.702251 8.371977 6.689580 37 1 0 0.443099 4.734724 9.347441 38 1 0 0.060936 5.497520 11.420127 39 1 0 -0.556796 6.459447 13.597656 40 1 0 1.152278 10.229425 12.425831 41 1 0 1.767177 9.255853 10.226731 42 1 0 5.325737 8.148653 4.820396 43 1 0 5.584468 6.391785 4.944440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137908 0.000000 3 F 5.944217 5.281233 0.000000 4 O 2.826325 4.926432 4.195809 0.000000 5 H 3.701106 5.052466 4.280200 0.977940 0.000000 6 N 7.612902 7.010248 3.892732 4.855111 4.167803 7 N 5.593344 5.936708 3.869091 2.772898 1.977084 8 N 5.646194 6.167503 2.860300 2.971946 2.557914 9 N 2.567013 5.627482 5.367394 4.193977 5.144446 10 N 9.353201 11.722385 12.332204 11.738774 12.701544 11 C 6.848660 6.463917 4.317422 4.051875 3.210836 12 C 6.916516 6.804377 2.896220 4.281038 3.816574 13 C 4.688412 6.136575 2.741226 2.421635 2.518631 14 C 3.349138 4.910780 2.960975 1.379217 1.911680 15 C 3.677402 3.695131 2.419952 2.480517 2.912074 16 C 3.537195 2.338458 3.597659 2.803007 3.116315 17 C 4.643483 1.341808 3.985632 4.127083 4.328354 18 C 5.575885 2.406904 3.566732 5.045042 5.287641 19 C 5.776668 3.572980 2.345644 4.841306 5.065691 20 C 5.095632 4.064046 1.349329 3.786313 4.021879 21 C 2.868066 4.865352 3.264632 2.399405 3.203744 22 C 1.743728 5.002498 4.686323 2.898317 3.849663 23 C 1.714051 5.961837 7.069295 4.493988 5.398928 24 C 2.543268 6.133054 6.680812 4.928449 5.885601 25 C 3.989070 7.156390 7.742642 6.384684 7.345235 26 C 4.700825 8.032684 9.076913 7.346702 8.293285 27 C 6.077124 9.117831 10.127998 8.681841 9.635311 28 C 6.764180 9.414905 10.021838 9.154168 10.116654 29 C 6.302382 8.691091 8.839927 8.413498 9.367264 30 C 4.985971 7.545502 7.619823 7.027949 7.980614 31 C 8.197734 10.676700 11.286280 10.585142 11.547857 32 H 7.361061 6.709865 5.274477 4.631669 3.697746 33 H 7.418435 7.315381 2.690018 4.966814 4.657149 34 H 2.936781 2.588793 4.475198 2.435171 2.754978 35 H 6.191028 2.679812 4.498763 6.012877 6.305626 36 H 3.745183 5.611211 3.077405 3.329011 4.065037 37 H 2.444225 6.548634 8.099481 5.260919 6.108121 38 H 4.422157 8.042266 9.405243 7.197691 8.111570 39 H 6.774831 9.880012 11.141366 9.474345 10.414948 40 H 7.130200 9.172070 8.991195 9.035394 9.972397 41 H 4.923317 7.129433 6.699128 6.583059 7.508976 42 H 5.270790 6.515489 2.260388 3.356445 3.554318 43 H 4.715593 6.956918 3.798028 2.586426 2.717202 6 7 8 9 10 6 N 0.000000 7 N 2.250924 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182317 6.614017 6.142407 0.000000 10 N 15.680282 14.229215 13.668373 7.617177 0.000000 11 C 1.355247 1.320842 2.088346 7.811602 15.412800 12 C 1.322228 2.198674 1.340968 7.190877 14.595562 13 C 3.609402 2.432168 1.454933 4.901140 12.348998 14 C 4.488282 2.864876 2.437930 3.775624 11.377438 15 C 4.916088 3.692857 3.264432 3.600774 10.979230 16 C 5.556118 4.182122 4.193126 4.008967 11.113402 17 C 6.124065 5.111128 5.112798 4.808592 11.352633 18 C 6.364507 5.766466 5.468305 5.080085 11.220974 19 C 5.579160 5.240273 4.671746 5.041982 11.450720 20 C 4.687761 4.163347 3.463063 4.532101 11.494081 21 C 5.775460 4.322564 3.753904 2.410065 9.955289 22 C 7.085280 5.389070 5.041883 1.300432 8.874894 23 C 9.194633 7.251524 7.177749 2.308166 7.766517 24 C 9.301731 7.561728 7.250173 1.377870 6.863499 25 C 10.628517 8.974088 8.577632 2.459859 5.388406 26 C 11.808505 10.036323 9.745808 3.743001 4.831447 27 C 13.042477 11.337966 10.980932 4.881105 3.508996 28 C 13.212974 11.682058 11.180660 5.072648 2.595991 29 C 12.180370 10.794566 10.188760 4.225175 3.509238 30 C 10.852587 9.420086 8.847297 2.838861 4.832702 31 C 14.574151 13.090611 12.553245 6.477072 1.158028 32 H 2.151769 2.100874 3.128984 8.564886 16.168580 33 H 2.153071 3.226287 2.128831 7.333942 14.511164 34 H 5.897392 4.201192 4.476133 4.096547 11.191858 35 H 7.403134 6.850339 6.548769 5.492384 10.938798 36 H 6.016093 4.868595 4.027530 2.570483 9.722403 37 H 10.054402 8.028832 8.069442 3.351678 7.732047 38 H 11.851198 9.950877 9.796251 4.099253 5.634662 39 H 13.955161 12.179044 11.887328 5.847014 3.488628 40 H 12.498933 11.270500 10.564206 4.858656 3.489126 41 H 10.073069 8.790977 8.116718 2.463847 5.650745 42 H 3.931987 3.305298 2.070164 4.945588 12.132441 43 H 4.146402 2.796404 2.086418 5.126802 12.455050 11 12 13 14 15 11 C 0.000000 12 C 2.093082 0.000000 13 C 3.481667 2.537126 0.000000 14 C 4.058745 3.622893 1.516481 0.000000 15 C 4.630635 4.123169 2.682610 1.560805 0.000000 16 C 5.027068 5.057925 3.890939 2.586411 1.481571 17 C 5.719941 5.739277 4.980727 3.820057 2.454232 18 C 6.264874 5.854804 5.294712 4.365453 2.817881 19 C 5.707917 4.908263 4.480901 3.867207 2.423051 20 C 4.784356 3.852747 3.153161 2.665897 1.471871 21 C 5.472193 4.789891 2.596749 1.469818 1.577252 22 C 6.610932 6.175840 3.881131 2.616073 2.671912 23 C 8.507204 8.406335 6.082084 4.783961 4.869876 24 C 8.797655 8.378415 6.036551 4.829442 4.723454 25 C 10.196747 9.648370 7.315932 6.184776 5.964495 26 C 11.283063 10.873778 8.500417 7.331531 7.180423 27 C 12.574993 12.065372 9.704847 8.582820 8.359070 28 C 12.881912 12.165017 9.877097 8.846302 8.506190 29 C 11.953316 11.092967 8.887834 7.932588 7.518683 30 C 10.588123 9.788288 7.558256 6.561259 6.185750 31 C 14.280937 13.503749 11.239430 10.244343 9.868261 32 H 1.080351 3.137399 4.463938 4.874098 5.393158 33 H 3.152703 1.080370 2.872494 4.071721 4.445063 34 H 5.139153 5.499817 4.171092 2.766626 2.224262 35 H 7.327471 6.902370 6.326132 5.358463 3.800514 36 H 5.940119 4.879565 2.758617 2.181562 2.210479 37 H 9.280024 9.329200 7.023301 5.722689 5.843271 38 H 11.212551 10.991507 8.603323 7.386127 7.349290 39 H 13.428845 13.007572 10.623308 9.478158 9.296586 40 H 12.382197 11.371203 9.270909 8.415004 7.923471 41 H 9.910840 8.973525 6.840872 5.935157 5.483999 42 H 4.145052 2.665472 1.087033 2.177576 2.911830 43 H 3.901752 3.166390 1.093324 2.117291 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453053 0.000000 19 C 2.758658 2.369041 1.346013 0.000000 20 C 2.442461 2.733770 2.358511 1.332683 0.000000 21 C 2.635702 3.734817 4.063349 3.637685 2.650370 22 C 3.088661 4.138808 4.660419 4.590917 3.875238 23 C 4.716173 5.576344 6.321413 6.624159 6.135256 24 C 4.821175 5.567943 6.005742 6.185708 5.770431 25 C 6.076851 6.648560 6.898376 7.102622 6.836528 26 C 7.141200 7.694827 8.058550 8.378432 8.137068 27 C 8.349475 8.800086 9.030605 9.350195 9.200431 28 C 8.634050 8.991003 8.995893 9.219533 9.150256 29 C 7.788495 8.124910 7.982945 8.086469 8.025036 30 C 6.478214 6.914885 6.868869 6.946341 6.785794 31 C 10.000100 10.285208 10.206793 10.434614 10.433818 32 H 5.545728 6.157811 6.828689 6.428677 5.618162 33 H 5.553895 6.156115 6.029376 4.912667 3.902426 34 H 1.082992 2.110124 3.400656 3.841398 3.432881 35 H 3.304100 2.190414 1.088580 2.162399 3.331266 36 H 3.477820 4.390792 4.381916 3.705906 2.727293 37 H 5.538369 6.341833 7.176465 7.585402 7.140467 38 H 7.186072 7.809453 8.356956 8.745915 8.445403 39 H 9.207621 9.655999 9.958623 10.339511 10.193481 40 H 8.290365 8.542537 8.220466 8.237268 8.247985 41 H 5.938285 6.355580 6.160264 6.095931 5.929809 42 H 4.315857 5.255294 5.274300 4.259274 2.957962 43 H 4.670354 5.864532 6.283188 5.523824 4.196899 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613828 2.216922 1.368213 0.000000 25 C 4.865848 3.587777 2.539846 1.475221 0.000000 26 C 6.100778 4.723306 3.020353 2.507295 1.401414 27 C 7.285582 5.975179 4.404369 3.778526 2.422131 28 C 7.450719 6.306157 5.207667 4.267525 2.792415 29 C 6.488359 5.517925 4.955675 3.765174 2.422316 30 C 5.126463 4.131550 3.774708 2.485960 1.400768 31 C 8.831535 7.726781 6.621478 5.705477 4.230378 32 H 6.297649 7.325582 9.051973 9.463363 10.891989 33 H 5.004919 6.456829 8.791452 8.601496 9.775689 34 H 2.958616 3.054629 4.257739 4.665094 6.008823 35 H 4.881455 5.285992 6.701798 6.299243 7.006598 36 H 1.085500 2.132661 4.487575 3.914678 4.948960 37 H 4.931525 3.482880 1.080120 2.213033 2.945854 38 H 6.298032 4.843458 2.718692 2.735260 2.162816 39 H 8.230963 6.870050 5.065431 4.654239 3.406310 40 H 6.949522 6.155346 5.899287 4.635135 3.406677 41 H 4.469056 3.733124 4.043014 2.677173 2.147306 42 H 2.751395 4.143582 6.477051 6.201657 7.348367 43 H 3.087499 4.117192 6.093035 6.141303 7.420372 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790581 2.428129 1.399013 0.000000 30 C 2.416014 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722583 32 H 11.915386 13.234806 13.615370 12.741359 11.366298 33 H 11.059151 12.181249 12.161567 11.015985 9.766738 34 H 6.927090 8.206775 8.663684 7.961143 6.634100 35 H 8.110364 8.966303 8.855035 7.865452 6.878769 36 H 6.272601 7.336781 7.316348 6.227134 4.935501 37 H 2.908939 4.244454 5.283764 5.315050 4.317058 38 H 1.084485 2.132831 3.385575 3.874997 3.404157 39 H 2.148905 1.084066 2.156893 3.408886 3.874884 40 H 3.874785 3.409055 2.155645 1.084227 2.150284 41 H 3.394466 3.874155 3.393465 2.147278 1.083375 42 H 8.614959 9.729855 9.748675 8.658062 7.388802 43 H 8.522312 9.738238 9.983048 9.069981 7.753118 31 32 33 34 35 31 C 0.000000 32 H 15.027833 0.000000 33 H 13.451884 4.168891 0.000000 34 H 10.059816 5.528472 6.130649 0.000000 35 H 9.979646 7.858434 7.020256 4.186050 0.000000 36 H 8.635540 6.863334 4.858867 3.969630 5.129968 37 H 6.626015 9.746438 9.768494 4.952069 7.499007 38 H 4.586304 11.770601 11.274601 6.811067 8.469126 39 H 2.674193 14.048487 13.162315 8.984247 9.874604 40 H 2.674183 13.215498 11.196526 8.583166 8.040931 41 H 4.599892 10.737973 8.880961 6.244848 6.213382 42 H 11.057302 5.194257 2.568147 4.799895 6.247823 43 H 11.345506 4.809559 3.514796 4.755987 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625689 2.241413 0.000000 39 H 8.337792 4.694549 2.459376 0.000000 40 H 6.546529 6.338072 4.959173 4.301958 0.000000 41 H 4.127612 4.792384 4.296571 4.958213 2.482335 42 H 2.485846 7.482593 8.848903 10.700370 8.921324 43 H 3.241823 6.968927 8.558250 10.611213 9.504893 41 42 43 41 H 0.000000 42 H 6.566407 0.000000 43 H 7.118791 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277552 0.0637766 0.0619006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3771560637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000258 -0.000199 0.000132 Rot= 1.000000 0.000004 -0.000002 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2317. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2463 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2317. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2756 1237. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 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 -0.000000026 -0.000000152 -0.000001226 2 9 0.000000299 0.000001596 0.000000091 3 9 0.000000327 0.000001352 0.000000982 4 8 0.000000213 0.000000523 -0.000000490 5 1 0.000000018 0.000001349 -0.000000942 6 7 0.000000561 0.000002709 0.000000170 7 7 -0.000000072 0.000001736 -0.000000504 8 7 0.000000454 0.000001298 0.000000128 9 7 -0.000000018 -0.000000528 -0.000000059 10 7 -0.000000507 -0.000003649 0.000000713 11 6 0.000000585 0.000002958 -0.000000198 12 6 0.000000014 0.000002050 -0.000000383 13 6 0.000000329 0.000001016 -0.000000085 14 6 -0.000000595 0.000000886 0.000000025 15 6 0.000000062 0.000001373 -0.000000054 16 6 0.000000499 0.000001061 -0.000000135 17 6 -0.000000023 0.000000731 -0.000000001 18 6 0.000000125 0.000001595 0.000000783 19 6 0.000000565 0.000001519 0.000001177 20 6 -0.000000100 0.000000450 0.000001049 21 6 0.000000279 0.000000201 0.000000058 22 6 0.000000032 -0.000000287 -0.000000295 23 6 -0.000000106 -0.000001129 -0.000000987 24 6 -0.000000218 -0.000000911 -0.000000417 25 6 -0.000000236 -0.000001772 -0.000000195 26 6 -0.000000450 -0.000002122 -0.000000575 27 6 -0.000000426 -0.000002781 -0.000000434 28 6 -0.000000378 -0.000002507 0.000000438 29 6 -0.000000181 -0.000002283 0.000000413 30 6 -0.000000086 -0.000001559 0.000000590 31 6 -0.000000373 -0.000003434 0.000000337 32 1 0.000000338 0.000002791 -0.000000607 33 1 0.000000417 0.000001773 0.000000800 34 1 0.000000074 0.000001183 -0.000000617 35 1 0.000000115 0.000001044 0.000001185 36 1 -0.000000116 -0.000000020 0.000000459 37 1 -0.000000263 -0.000000998 -0.000001379 38 1 -0.000000288 -0.000001858 -0.000001058 39 1 -0.000000426 -0.000002850 -0.000000601 40 1 -0.000000334 -0.000002414 0.000001138 41 1 -0.000000213 -0.000001481 0.000000670 42 1 0.000000134 0.000000774 0.000000386 43 1 -0.000000006 0.000000765 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000120 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 31 57 58 59 60 125 DE= 7.64D-11 DEPred=-8.19D-11 R=-9.33D-01 Trust test=-9.33D-01 RLast= 7.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00014 0.00184 0.00283 0.00313 0.00818 Eigenvalues --- 0.01179 0.01389 0.01600 0.01668 0.01756 Eigenvalues --- 0.01827 0.01907 0.01928 0.02044 0.02082 Eigenvalues --- 0.02099 0.02151 0.02168 0.02173 0.02194 Eigenvalues --- 0.02206 0.02235 0.02240 0.02305 0.02310 Eigenvalues --- 0.02529 0.02558 0.02583 0.02640 0.02818 Eigenvalues --- 0.03055 0.03298 0.04286 0.05207 0.05724 Eigenvalues --- 0.05761 0.05925 0.06694 0.06754 0.07490 Eigenvalues --- 0.07914 0.08448 0.09143 0.10353 0.12332 Eigenvalues --- 0.13228 0.14272 0.15237 0.15864 0.15945 Eigenvalues --- 0.16004 0.16007 0.16028 0.16092 0.16217 Eigenvalues --- 0.16476 0.17088 0.18193 0.19836 0.20628 Eigenvalues --- 0.21986 0.22133 0.22792 0.23064 0.23794 Eigenvalues --- 0.24031 0.24080 0.24724 0.24857 0.25179 Eigenvalues --- 0.25560 0.26122 0.27762 0.28855 0.29353 Eigenvalues --- 0.29766 0.30542 0.31612 0.32266 0.32596 Eigenvalues --- 0.33317 0.34341 0.34673 0.34792 0.34998 Eigenvalues --- 0.35101 0.35289 0.35362 0.35384 0.35430 Eigenvalues --- 0.35473 0.35658 0.35704 0.35971 0.36088 Eigenvalues --- 0.36463 0.36986 0.38963 0.40134 0.42250 Eigenvalues --- 0.42527 0.43189 0.45648 0.45836 0.46452 Eigenvalues --- 0.46828 0.47109 0.48222 0.49579 0.50120 Eigenvalues --- 0.50894 0.51731 0.52544 0.52946 0.53424 Eigenvalues --- 0.55018 0.55911 0.56784 0.59010 0.61623 Eigenvalues --- 0.64568 0.67681 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.46283540D-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: 0.49604 0.50396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011290 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 3.29517 -0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 0.00000 2.60634 R7 2.56105 -0.00000 -0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 0.00000 -0.00000 0.00000 -0.00000 2.60380 R15 2.18836 0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86573 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 0.00000 -0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 -0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 -0.00000 -0.00000 2.78143 R25 2.98057 0.00000 0.00000 0.00000 0.00000 2.98058 R26 2.54472 0.00000 0.00000 0.00000 0.00000 2.54472 R27 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R28 2.74587 0.00000 0.00000 -0.00000 0.00000 2.74587 R29 2.54360 0.00000 0.00000 0.00000 0.00000 2.54360 R30 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 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-0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000657 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-5.322894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645135 5.301650 7.296125 2 9 0 -1.111920 7.922295 3.842289 3 9 0 3.888784 9.620163 3.882896 4 8 0 3.114705 5.624696 4.903615 5 1 0 3.257022 5.387650 3.965574 6 7 0 5.257046 7.456369 0.950447 7 7 0 4.350035 6.052612 2.458246 8 7 0 4.951469 7.088147 3.082325 9 7 0 2.053991 7.542753 8.479279 10 7 0 -0.390140 9.412785 15.447106 11 6 0 4.556534 6.319388 1.181214 12 6 0 5.483751 7.914264 2.169964 13 6 0 4.939320 7.173565 4.534698 14 6 0 3.539417 6.927157 5.063158 15 6 0 2.419393 8.005653 4.927124 16 6 0 1.063403 7.509799 4.594753 17 6 0 0.117118 8.360827 4.154702 18 6 0 0.345867 9.792131 4.256721 19 6 0 1.633572 10.180282 4.202793 20 6 0 2.659013 9.344705 4.365052 21 6 0 3.074992 7.578043 6.296454 22 6 0 2.295482 6.918113 7.364545 23 6 0 1.007645 5.523154 8.871725 24 6 0 1.323199 6.765218 9.351006 25 6 0 0.953171 7.318336 10.667598 26 6 0 0.298445 6.535104 11.627724 27 6 0 -0.050289 7.068912 12.857934 28 6 0 0.258134 8.404358 13.144502 29 6 0 0.915334 9.196458 12.196924 30 6 0 1.258393 8.651934 10.968441 31 6 0 -0.100991 8.962904 14.419961 32 1 0 4.188809 5.671913 0.398454 33 1 0 6.011254 8.818268 2.437765 34 1 0 0.834151 6.458993 4.721723 35 1 0 -0.485343 10.428181 4.555949 36 1 0 3.702267 8.371946 6.689588 37 1 0 0.443014 4.734758 9.347416 38 1 0 0.061284 5.497403 11.420267 39 1 0 -0.556470 6.459330 13.597793 40 1 0 1.151947 10.229523 12.425700 41 1 0 1.766856 9.255953 10.226600 42 1 0 5.325757 8.148590 4.820412 43 1 0 5.584441 6.391714 4.944438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137910 0.000000 3 F 5.944212 5.281235 0.000000 4 O 2.826322 4.926432 4.195811 0.000000 5 H 3.701101 5.052453 4.280202 0.977940 0.000000 6 N 7.612907 7.010247 3.892737 4.855120 4.167815 7 N 5.593344 5.936686 3.869083 2.772901 1.977090 8 N 5.646196 6.167498 2.860300 2.971951 2.557923 9 N 2.567014 5.627497 5.367386 4.193975 5.144442 10 N 9.353196 11.722385 12.332200 11.738772 12.701539 11 C 6.848663 6.463900 4.317418 4.051881 3.210846 12 C 6.916521 6.804382 2.896230 4.281046 3.816584 13 C 4.688412 6.136574 2.741226 2.421635 2.518634 14 C 3.349137 4.910779 2.960973 1.379217 1.911679 15 C 3.677401 3.695130 2.419951 2.480518 2.912068 16 C 3.537195 2.338458 3.597659 2.803007 3.116304 17 C 4.643484 1.341807 3.985633 4.127082 4.328342 18 C 5.575886 2.406904 3.566732 5.045042 5.287631 19 C 5.776668 3.572982 2.345644 4.841309 5.065687 20 C 5.095629 4.064046 1.349329 3.786314 4.021875 21 C 2.868065 4.865354 3.264625 2.399405 3.203741 22 C 1.743728 5.002505 4.686317 2.898315 3.849660 23 C 1.714051 5.961850 7.069290 4.493985 5.398923 24 C 2.543268 6.133073 6.680806 4.928445 5.885596 25 C 3.989069 7.156410 7.742637 6.384681 7.345230 26 C 4.700823 8.032834 9.076921 7.346687 8.293273 27 C 6.077121 9.117959 10.128005 8.681828 9.635301 28 C 6.764177 9.414913 10.021834 9.154165 10.116649 29 C 6.302378 8.690982 8.839909 8.413505 9.367265 30 C 4.985968 7.545382 7.619801 7.027957 7.980615 31 C 8.197730 10.676703 11.286276 10.585139 11.547853 32 H 7.361062 6.709840 5.274470 4.631674 3.697753 33 H 7.418441 7.315399 2.690041 4.966822 4.657160 34 H 2.936782 2.588793 4.475199 2.435171 2.754966 35 H 6.191028 2.679809 4.498764 6.012876 6.305616 36 H 3.745183 5.611211 3.077395 3.329011 4.065036 37 H 2.444229 6.548635 8.099475 5.260921 6.108120 38 H 4.422154 8.042527 9.405258 7.197662 8.111549 39 H 6.774829 9.880215 11.141381 9.474327 10.414935 40 H 7.130197 9.171877 8.991168 9.035409 9.972402 41 H 4.923314 7.129195 6.699090 6.583076 7.508982 42 H 5.270788 6.515491 2.260389 3.356445 3.554322 43 H 4.715591 6.956915 3.798027 2.586422 2.717204 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182318 6.614013 6.142406 0.000000 10 N 15.680287 14.229213 13.668378 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811600 15.412800 12 C 1.322227 2.198675 1.340968 7.190878 14.595570 13 C 3.609402 2.432169 1.454933 4.901137 12.349005 14 C 4.488285 2.864873 2.437931 3.775623 11.377441 15 C 4.916090 3.692845 3.264431 3.600778 10.979232 16 C 5.556119 4.182105 4.193123 4.008977 11.113403 17 C 6.124063 5.111106 5.112793 4.808606 11.352635 18 C 6.364504 5.766444 5.468300 5.080097 11.220977 19 C 5.579159 5.240255 4.671743 5.041988 11.450722 20 C 4.687762 4.163333 3.463061 4.532102 11.494081 21 C 5.775462 4.322559 3.753903 2.410065 9.955293 22 C 7.085282 5.389067 5.041883 1.300433 8.874895 23 C 9.194638 7.251524 7.177750 2.308166 7.766510 24 C 9.301732 7.561724 7.250171 1.377870 6.863497 25 C 10.628519 8.974085 8.577630 2.459860 5.388404 26 C 11.808501 10.036309 9.745786 3.742994 4.831447 27 C 13.042476 11.337955 10.980915 4.881101 3.508996 28 C 13.212978 11.682056 11.180662 5.072650 2.595991 29 C 12.180378 10.794572 10.188782 4.225182 3.509237 30 C 10.852594 9.420092 8.847319 2.838871 4.832701 31 C 14.574155 13.090609 12.553249 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564883 16.168576 33 H 2.153070 3.226287 2.128831 7.333946 14.511178 34 H 5.897396 4.201179 4.476132 4.096556 11.191856 35 H 7.403130 6.850317 6.548764 5.492398 10.938802 36 H 6.016092 4.868590 4.027529 2.570480 9.722411 37 H 10.054410 8.028836 8.069447 3.351678 7.732031 38 H 11.851186 9.950852 9.796206 4.099237 5.634664 39 H 13.955157 12.179028 11.887299 5.847008 3.488628 40 H 12.498946 11.270514 10.564244 4.858668 3.489125 41 H 10.073080 8.790991 8.116761 2.463865 5.650745 42 H 3.931986 3.305297 2.070163 4.945584 12.132449 43 H 4.146401 2.796409 2.086418 5.126799 12.455060 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537126 0.000000 14 C 4.058744 3.622898 1.516482 0.000000 15 C 4.630627 4.123175 2.682611 1.560805 0.000000 16 C 5.027056 5.057931 3.890937 2.586410 1.481570 17 C 5.719923 5.739282 4.980725 3.820056 2.454232 18 C 6.264855 5.854809 5.294712 4.365453 2.817881 19 C 5.707903 4.908270 4.480902 3.867208 2.423052 20 C 4.784345 3.852754 3.153162 2.665896 1.471870 21 C 5.472190 4.789894 2.596750 1.469817 1.577253 22 C 6.610931 6.175844 3.881130 2.616073 2.671913 23 C 8.507206 8.406338 6.082082 4.783960 4.869878 24 C 8.797655 8.378416 6.036547 4.829439 4.723457 25 C 10.196746 9.648372 7.315929 6.184775 5.964500 26 C 11.283060 10.873763 8.500375 7.331517 7.180458 27 C 12.574992 12.065361 9.704814 8.582810 8.359101 28 C 12.881911 12.165022 9.877099 8.846302 8.506192 29 C 11.953315 11.092988 8.887872 7.932601 7.518657 30 C 10.588122 9.788309 7.558297 6.561272 6.185718 31 C 14.280937 13.503756 11.239435 10.244345 9.868263 32 H 1.080351 3.137398 4.463938 4.874096 5.393147 33 H 3.152702 1.080370 2.872494 4.071728 4.445078 34 H 5.139147 5.499824 4.171091 2.766625 2.224262 35 H 7.327451 6.902375 6.326132 5.358462 3.800513 36 H 5.940114 4.879566 2.758618 2.181562 2.210478 37 H 9.280030 9.329207 7.023304 5.722691 5.843270 38 H 11.212544 10.991473 8.603245 7.386098 7.349347 39 H 13.428844 13.007551 10.623255 9.478141 9.296633 40 H 12.382198 11.371238 9.270976 8.415026 7.923424 41 H 9.910839 8.973562 6.840952 5.935183 5.483931 42 H 4.145051 2.665472 1.087033 2.177576 2.911833 43 H 3.901754 3.166387 1.093324 2.117290 3.552834 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635704 3.734819 4.063351 3.637686 2.650368 22 C 3.088666 4.138814 4.660423 4.590920 3.875237 23 C 4.716180 5.576354 6.321422 6.624164 6.135256 24 C 4.821186 5.567959 6.005757 6.185716 5.770432 25 C 6.076863 6.648578 6.898393 7.102632 6.836532 26 C 7.141280 7.694947 8.058670 8.378514 8.137110 27 C 8.349542 8.800189 9.030711 9.350266 9.200468 28 C 8.634055 8.991011 8.995903 9.219539 9.150258 29 C 7.788437 8.124824 7.982853 8.086402 8.025000 30 C 6.478147 6.914788 6.868765 6.946265 6.785751 31 C 10.000102 10.285213 10.206799 10.434617 10.433820 32 H 5.545711 6.157786 6.828662 6.428657 5.618147 33 H 5.553910 6.156132 6.029397 4.912688 3.902447 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390793 4.381916 3.705904 2.727290 37 H 5.538370 6.341834 7.176464 7.585400 7.140463 38 H 7.186211 7.809657 8.357157 8.746049 8.445471 39 H 9.207725 9.656158 9.958785 10.339622 10.193539 40 H 8.290263 8.542382 8.220297 8.237146 8.247921 41 H 5.938148 6.355378 6.160045 6.095768 5.929719 42 H 4.315859 5.255296 5.274304 4.259279 2.957967 43 H 4.670351 5.864530 6.283188 5.523826 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285576 5.975175 4.404368 3.778524 2.422130 28 C 7.450721 6.306157 5.207661 4.267524 2.792414 29 C 6.488369 5.517930 4.955667 3.765173 2.422315 30 C 5.126474 4.131556 3.774700 2.485959 1.400768 31 C 8.831538 7.726782 6.621471 5.705475 4.230377 32 H 6.297645 7.325580 9.051975 9.463362 10.891987 33 H 5.004926 6.456835 8.791457 8.601499 9.775693 34 H 2.958618 3.054634 4.257747 4.665105 6.008833 35 H 4.881458 5.285998 6.701807 6.299261 7.006619 36 H 1.085500 2.132660 4.487574 3.914675 4.948958 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298012 4.843443 2.718700 2.735256 2.162815 39 H 8.230953 6.870044 5.065433 4.654238 3.406310 40 H 6.949539 6.155355 5.899277 4.635135 3.406676 41 H 4.469077 3.733136 4.043004 2.677173 2.147306 42 H 2.751394 4.143580 6.477047 6.201651 7.348362 43 H 3.087500 4.117191 6.093031 6.141297 7.420367 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915391 13.234810 13.615367 12.741348 11.366287 33 H 11.059132 12.181235 12.161577 11.016017 9.766770 34 H 6.927166 8.206837 8.663686 7.961089 6.634038 35 H 8.110510 8.966433 8.855047 7.865338 6.878642 36 H 6.272574 7.336761 7.316353 6.227163 4.935534 37 H 2.908943 4.244450 5.283749 5.315030 4.317040 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156893 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874156 3.393466 2.147279 1.083375 42 H 8.614912 9.729818 9.748677 8.658106 7.388848 43 H 8.522243 9.738182 9.983052 9.070044 7.753186 31 32 33 34 35 31 C 0.000000 32 H 15.027830 0.000000 33 H 13.451895 4.168890 0.000000 34 H 10.059815 5.528461 6.130664 0.000000 35 H 9.979654 7.858406 7.020277 4.186048 0.000000 36 H 8.635546 6.863328 4.858871 3.969631 5.129970 37 H 6.626000 9.746443 9.768502 4.952071 7.499004 38 H 4.586305 11.770611 11.274557 6.811202 8.469370 39 H 2.674192 14.048496 13.162288 8.984345 9.874805 40 H 2.674183 13.215483 11.196578 8.583073 8.040719 41 H 4.599892 10.737954 8.881016 6.244725 6.213115 42 H 11.057308 5.194256 2.568147 4.799896 6.247828 43 H 11.345514 4.809561 3.514790 4.755984 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625638 2.241441 0.000000 39 H 8.337760 4.694553 2.459379 0.000000 40 H 6.546579 6.338048 4.959173 4.301958 0.000000 41 H 4.127679 4.792361 4.296571 4.958214 2.482336 42 H 2.485846 7.482593 8.848817 10.700310 8.921400 43 H 3.241828 6.968930 8.558120 10.611122 9.505001 41 42 43 41 H 0.000000 42 H 6.566499 0.000000 43 H 7.118922 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277556 0.0637766 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3772148544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000139 0.000106 -0.000070 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1953 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2483 1721. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000000190 -0.000001058 2 9 0.000000242 0.000001503 -0.000000030 3 9 0.000000194 0.000001278 0.000001010 4 8 0.000000113 0.000000786 -0.000000825 5 1 0.000000078 0.000001319 -0.000000887 6 7 0.000000374 0.000002585 0.000000165 7 7 0.000000191 0.000001922 -0.000000557 8 7 0.000000273 0.000001573 -0.000000039 9 7 -0.000000186 -0.000000651 0.000000014 10 7 -0.000000492 -0.000003698 0.000000676 11 6 0.000000299 0.000002510 -0.000000423 12 6 0.000000284 0.000001986 0.000000288 13 6 0.000000172 0.000000968 -0.000000038 14 6 0.000000003 0.000000852 -0.000000217 15 6 0.000000139 0.000000893 0.000000131 16 6 0.000000145 0.000001084 -0.000000115 17 6 0.000000102 0.000001143 0.000000205 18 6 0.000000273 0.000001348 0.000000860 19 6 0.000000322 0.000001167 0.000001143 20 6 0.000000229 0.000001141 0.000000806 21 6 0.000000083 0.000000243 0.000000106 22 6 -0.000000063 -0.000000242 -0.000000313 23 6 -0.000000163 -0.000000827 -0.000000965 24 6 -0.000000164 -0.000001032 -0.000000404 25 6 -0.000000227 -0.000001633 -0.000000224 26 6 -0.000000298 -0.000002050 -0.000000587 27 6 -0.000000380 -0.000002555 -0.000000356 28 6 -0.000000366 -0.000002695 0.000000278 29 6 -0.000000293 -0.000002317 0.000000625 30 6 -0.000000222 -0.000001810 0.000000436 31 6 -0.000000371 -0.000003324 0.000000400 32 1 0.000000324 0.000002832 -0.000000726 33 1 0.000000326 0.000001849 0.000000791 34 1 0.000000087 0.000001009 -0.000000587 35 1 0.000000198 0.000001132 0.000001123 36 1 0.000000044 0.000000052 0.000000453 37 1 -0.000000240 -0.000001053 -0.000001386 38 1 -0.000000337 -0.000001923 -0.000001057 39 1 -0.000000448 -0.000002880 -0.000000667 40 1 -0.000000258 -0.000002434 0.000001117 41 1 -0.000000135 -0.000001454 0.000000705 42 1 0.000000145 0.000000835 0.000000444 43 1 0.000000070 0.000000760 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001087 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 0.000000026 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 31 57 58 59 60 126 DE= -1.31D-10 DEPred=-5.32D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 4.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00014 0.00187 0.00276 0.00311 0.00816 Eigenvalues --- 0.01183 0.01394 0.01603 0.01669 0.01757 Eigenvalues --- 0.01824 0.01902 0.01929 0.02043 0.02082 Eigenvalues --- 0.02099 0.02150 0.02165 0.02173 0.02194 Eigenvalues --- 0.02206 0.02234 0.02242 0.02305 0.02307 Eigenvalues --- 0.02533 0.02563 0.02583 0.02641 0.02815 Eigenvalues --- 0.03049 0.03307 0.04298 0.05203 0.05722 Eigenvalues --- 0.05764 0.05927 0.06702 0.06750 0.07491 Eigenvalues --- 0.07896 0.08439 0.09150 0.10334 0.12323 Eigenvalues --- 0.13235 0.14230 0.15241 0.15866 0.15942 Eigenvalues --- 0.16004 0.16007 0.16028 0.16092 0.16214 Eigenvalues --- 0.16473 0.17092 0.18198 0.19801 0.20634 Eigenvalues --- 0.21994 0.22140 0.22799 0.23039 0.23793 Eigenvalues --- 0.24042 0.24072 0.24722 0.24856 0.25176 Eigenvalues --- 0.25571 0.26118 0.27756 0.28911 0.29358 Eigenvalues --- 0.29731 0.30460 0.31527 0.32248 0.32600 Eigenvalues --- 0.33281 0.34340 0.34700 0.34809 0.34995 Eigenvalues --- 0.35091 0.35288 0.35351 0.35387 0.35430 Eigenvalues --- 0.35473 0.35660 0.35696 0.35970 0.36087 Eigenvalues --- 0.36394 0.37030 0.38978 0.40153 0.42253 Eigenvalues --- 0.42528 0.43216 0.45501 0.45835 0.46448 Eigenvalues --- 0.46841 0.47126 0.48249 0.49561 0.50161 Eigenvalues --- 0.51024 0.51757 0.52606 0.52959 0.53458 Eigenvalues --- 0.55013 0.55988 0.56855 0.59003 0.61772 Eigenvalues --- 0.64572 0.67718 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.58402213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90291 0.09709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 -0.00000 2.53406 R12 2.74943 0.00000 0.00000 0.00000 0.00000 2.74943 R13 2.45746 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0.00036 D110 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.724343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645187 5.301626 7.296142 2 9 0 -1.111922 7.922306 3.842347 3 9 0 3.888787 9.620158 3.882893 4 8 0 3.114712 5.624689 4.903610 5 1 0 3.257013 5.387651 3.965565 6 7 0 5.257025 7.456380 0.950431 7 7 0 4.350005 6.052625 2.458228 8 7 0 4.951462 7.088147 3.082309 9 7 0 2.054004 7.542746 8.479278 10 7 0 -0.390200 9.412812 15.447070 11 6 0 4.556497 6.319408 1.181196 12 6 0 5.483749 7.914262 2.169950 13 6 0 4.939327 7.173556 4.534683 14 6 0 3.539428 6.927149 5.063155 15 6 0 2.419406 8.005648 4.927135 16 6 0 1.063410 7.509800 4.594778 17 6 0 0.117122 8.360833 4.154745 18 6 0 0.345877 9.792136 4.256769 19 6 0 1.633582 10.180283 4.202827 20 6 0 2.659023 9.344701 4.365066 21 6 0 3.075016 7.578031 6.296459 22 6 0 2.295510 6.918100 7.364551 23 6 0 1.007688 5.523134 8.871737 24 6 0 1.323219 6.765208 9.351008 25 6 0 0.953174 7.318333 10.667593 26 6 0 0.298438 6.535106 11.627716 27 6 0 -0.050312 7.068922 12.857918 28 6 0 0.258105 8.404371 13.144481 29 6 0 0.915316 9.196465 12.196906 30 6 0 1.258391 8.651934 10.968430 31 6 0 -0.101036 8.962924 14.419932 32 1 0 4.188755 5.671944 0.398435 33 1 0 6.011268 8.818256 2.437752 34 1 0 0.834157 6.458994 4.721747 35 1 0 -0.485327 10.428186 4.556013 36 1 0 3.702295 8.371931 6.689591 37 1 0 0.443067 4.734733 9.347433 38 1 0 0.061279 5.497404 11.420262 39 1 0 -0.556501 6.459345 13.597775 40 1 0 1.151924 10.229532 12.425677 41 1 0 1.766861 9.255949 10.226591 42 1 0 5.325770 8.148579 4.820398 43 1 0 5.584449 6.391701 4.944414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137930 0.000000 3 F 5.944218 5.281235 0.000000 4 O 2.826320 4.926435 4.195810 0.000000 5 H 3.701098 5.052450 4.280197 0.977940 0.000000 6 N 7.612909 7.010260 3.892729 4.855123 4.167819 7 N 5.593340 5.936677 3.869067 2.772899 1.977090 8 N 5.646193 6.167503 2.860296 2.971951 2.557925 9 N 2.567014 5.627458 5.367385 4.193977 5.144441 10 N 9.353196 11.722290 12.332190 11.738775 12.701538 11 C 6.848663 6.463899 4.317402 4.051882 3.210847 12 C 6.916522 6.804399 2.896232 4.281049 3.816589 13 C 4.688405 6.136577 2.741227 2.421635 2.518637 14 C 3.349135 4.910780 2.960974 1.379217 1.911679 15 C 3.677411 3.695130 2.419951 2.480518 2.912063 16 C 3.537211 2.338458 3.597659 2.803009 3.116298 17 C 4.643502 1.341807 3.985632 4.127084 4.328338 18 C 5.575901 2.406904 3.566732 5.045043 5.287627 19 C 5.776680 3.572981 2.345644 4.841309 5.065682 20 C 5.095639 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865351 3.264629 2.399405 3.203740 22 C 1.743728 5.002493 4.686319 2.898315 3.849658 23 C 1.714051 5.961840 7.069293 4.493984 5.398921 24 C 2.543268 6.133036 6.680805 4.928446 5.885595 25 C 3.989069 7.156353 7.742633 6.384683 7.345229 26 C 4.700823 8.032771 9.076918 7.346690 8.293274 27 C 6.077121 9.117884 10.128000 8.681832 9.635301 28 C 6.764177 9.414832 10.021826 9.154168 10.116647 29 C 6.302378 8.690905 8.839901 8.413506 9.367261 30 C 4.985968 7.545317 7.619795 7.027957 7.980612 31 C 8.197730 10.676614 11.286267 10.585142 11.547851 32 H 7.361062 6.709831 5.274450 4.631674 3.697753 33 H 7.418444 7.315426 2.690057 4.966826 4.657165 34 H 2.936798 2.588794 4.475199 2.435173 2.754962 35 H 6.191044 2.679809 4.498764 6.012877 6.305611 36 H 3.745181 5.611207 3.077401 3.329012 4.065036 37 H 2.444229 6.548632 8.099479 5.260919 6.108118 38 H 4.422155 8.042471 9.405256 7.197667 8.111552 39 H 6.774830 9.880138 11.141376 9.474332 10.414936 40 H 7.130197 9.171796 8.991158 9.035409 9.972398 41 H 4.923313 7.129135 6.699084 6.583075 7.508977 42 H 5.270782 6.515494 2.260393 3.356444 3.554324 43 H 4.715578 6.956917 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182318 6.614009 6.142409 0.000000 10 N 15.680284 14.229210 13.668384 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412792 12 C 1.322227 2.198675 1.340968 7.190883 14.595577 13 C 3.609402 2.432170 1.454933 4.901145 12.349021 14 C 4.488287 2.864868 2.437931 3.775625 11.377442 15 C 4.916091 3.692833 3.264429 3.600766 10.979209 16 C 5.556124 4.182094 4.193125 4.008952 11.113356 17 C 6.124072 5.111095 5.112796 4.808572 11.352561 18 C 6.364511 5.766431 5.468302 5.080062 11.220897 19 C 5.579162 5.240241 4.671743 5.041963 11.450665 20 C 4.687761 4.163318 3.463059 4.532089 11.494052 21 C 5.775462 4.322554 3.753903 2.410065 9.955292 22 C 7.085283 5.389062 5.041883 1.300433 8.874895 23 C 9.194639 7.251520 7.177750 2.308166 7.766511 24 C 9.301733 7.561721 7.250174 1.377870 6.863497 25 C 10.628519 8.974082 8.577635 2.459860 5.388404 26 C 11.808503 10.036309 9.745792 3.742995 4.831447 27 C 13.042476 11.337954 10.980921 4.881101 3.508996 28 C 13.212976 11.682052 11.180668 5.072649 2.595991 29 C 12.180374 10.794566 10.188785 4.225181 3.509237 30 C 10.852591 9.420086 8.847322 2.838869 4.832701 31 C 14.574153 13.090606 12.553255 6.477073 1.158028 32 H 2.151770 2.100873 3.128983 8.564875 16.168560 33 H 2.153070 3.226287 2.128831 7.333956 14.511191 34 H 5.897402 4.201171 4.476135 4.096533 11.191812 35 H 7.403138 6.850304 6.548766 5.492356 10.938700 36 H 6.016092 4.868586 4.027530 2.570486 9.722418 37 H 10.054411 8.028832 8.069446 3.351678 7.732033 38 H 11.851190 9.950854 9.796214 4.099239 5.634664 39 H 13.955159 12.179028 11.887307 5.847008 3.488627 40 H 12.498940 11.270507 10.564247 4.858666 3.489125 41 H 10.073075 8.790983 8.116761 2.463863 5.650745 42 H 3.931985 3.305296 2.070163 4.945593 12.132467 43 H 4.146401 2.796416 2.086418 5.126813 12.455093 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622901 1.516482 0.000000 15 C 4.630619 4.123181 2.682611 1.560804 0.000000 16 C 5.027050 5.057942 3.890938 2.586410 1.481570 17 C 5.719918 5.739296 4.980727 3.820057 2.454232 18 C 6.264848 5.854823 5.294713 4.365452 2.817881 19 C 5.707892 4.908280 4.480902 3.867207 2.423051 20 C 4.784333 3.852761 3.153162 2.665896 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610928 6.175847 3.881131 2.616073 2.671911 23 C 8.507204 8.406341 6.082082 4.783959 4.869878 24 C 8.797651 8.378421 6.036553 4.829440 4.723449 25 C 10.196741 9.648377 7.315939 6.184776 5.964486 26 C 11.283057 10.873770 8.500388 7.331520 7.180445 27 C 12.574988 12.065368 9.704828 8.582812 8.359084 28 C 12.881904 12.165028 9.877114 8.846304 8.506173 29 C 11.953306 11.092992 8.887885 7.932601 7.518637 30 C 10.588114 9.788313 7.558307 6.561272 6.185700 31 C 14.280929 13.503762 11.239451 10.244346 9.868242 32 H 1.080351 3.137398 4.463938 4.874092 5.393134 33 H 3.152702 1.080370 2.872493 4.071735 4.445091 34 H 5.139144 5.499834 4.171093 2.766626 2.224262 35 H 7.327445 6.902389 6.326132 5.358461 3.800513 36 H 5.940112 4.879569 2.758619 2.181562 2.210479 37 H 9.280029 9.329209 7.023302 5.722690 5.843273 38 H 11.212544 10.991481 8.603257 7.386102 7.349336 39 H 13.428841 13.007559 10.623270 9.478144 9.296616 40 H 12.382187 11.371242 9.270988 8.415025 7.923402 41 H 9.910829 8.973564 6.840960 5.935182 5.483913 42 H 4.145050 2.665472 1.087033 2.177577 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063348 3.637683 2.650369 22 C 3.088659 4.138805 4.660414 4.590913 3.875235 23 C 4.716177 5.576348 6.321416 6.624160 6.135256 24 C 4.821166 5.567929 6.005727 6.185696 5.770423 25 C 6.076832 6.648532 6.898346 7.102599 6.836515 26 C 7.141248 7.694897 8.058619 8.378479 8.137092 27 C 8.349505 8.800130 9.030649 9.350224 9.200446 28 C 8.634014 8.990947 8.995833 9.219490 9.150233 29 C 7.788396 8.124761 7.982785 8.086353 8.024974 30 C 6.478112 6.914734 6.868707 6.946223 6.785729 31 C 10.000057 10.285143 10.206723 10.434563 10.433792 32 H 5.545700 6.157774 6.828648 6.428640 5.618130 33 H 5.553928 6.156157 6.029422 4.912712 3.902465 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381911 3.705901 2.727290 37 H 5.538370 6.341833 7.176463 7.585401 7.140466 38 H 7.186183 7.809614 8.357113 8.746020 8.445458 39 H 9.207688 9.656098 9.958723 10.339579 10.193517 40 H 8.290221 8.542317 8.220224 8.237093 8.247893 41 H 5.938114 6.355328 6.159989 6.095728 5.929697 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670351 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475221 0.000000 26 C 6.100769 4.723300 3.020355 2.507294 1.401414 27 C 7.285576 5.975175 4.404369 3.778525 2.422130 28 C 7.450721 6.306157 5.207662 4.267524 2.792414 29 C 6.488368 5.517929 4.955667 3.765173 2.422315 30 C 5.126472 4.131555 3.774700 2.485959 1.400768 31 C 8.831538 7.726781 6.621472 5.705475 4.230377 32 H 6.297639 7.325575 9.051971 9.463355 10.891978 33 H 5.004933 6.456842 8.791462 8.601507 9.775703 34 H 2.958616 3.054626 4.257742 4.665084 6.008803 35 H 4.881453 5.285986 6.701799 6.299224 7.006560 36 H 1.085500 2.132661 4.487574 3.914679 4.948964 37 H 4.931525 3.482880 1.080120 2.213031 2.945848 38 H 6.298014 4.843445 2.718700 2.735257 2.162815 39 H 8.230954 6.870044 5.065433 4.654238 3.406310 40 H 6.949537 6.155354 5.899278 4.635135 3.406676 41 H 4.469074 3.733134 4.043004 2.677173 2.147306 42 H 2.751394 4.143581 6.477047 6.201658 7.348373 43 H 3.087500 4.117193 6.093031 6.141308 7.420386 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915384 13.234801 13.615354 12.741333 11.366274 33 H 11.059143 12.181248 12.161589 11.016028 9.766780 34 H 6.927135 8.206801 8.663647 7.961051 6.634005 35 H 8.110447 8.966355 8.854960 7.865251 6.878570 36 H 6.272580 7.336768 7.316359 6.227169 4.935539 37 H 2.908943 4.244451 5.283751 5.315032 4.317041 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394466 3.874156 3.393466 2.147279 1.083375 42 H 8.614925 9.729833 9.748693 8.658120 7.388859 43 H 8.522266 9.738209 9.983080 9.070069 7.753207 31 32 33 34 35 31 C 0.000000 32 H 15.027815 0.000000 33 H 13.451908 4.168890 0.000000 34 H 10.059774 5.528453 6.130680 0.000000 35 H 9.979558 7.858393 7.020303 4.186048 0.000000 36 H 8.635553 6.863324 4.858878 3.969629 5.129963 37 H 6.626001 9.746441 9.768506 4.952070 7.499002 38 H 4.586305 11.770607 11.274570 6.811175 8.469315 39 H 2.674192 14.048489 13.162302 8.984309 9.874727 40 H 2.674183 13.215465 11.196589 8.583035 8.040626 41 H 4.599892 10.737938 8.881024 6.244695 6.213047 42 H 11.057325 5.194255 2.568147 4.799897 6.247828 43 H 11.345544 4.809567 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625644 2.241439 0.000000 39 H 8.337767 4.694553 2.459379 0.000000 40 H 6.546585 6.338050 4.959173 4.301958 0.000000 41 H 4.127683 4.792363 4.296571 4.958214 2.482336 42 H 2.485847 7.482591 8.848830 10.700326 8.921414 43 H 3.241829 6.968926 8.558141 10.611150 9.505027 41 42 43 41 H 0.000000 42 H 6.566508 0.000000 43 H 7.118939 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277568 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3783003980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000041 -0.000023 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2306 1621. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000118 -0.000000056 -0.000001082 2 9 0.000000129 0.000001433 -0.000000102 3 9 0.000000206 0.000001306 0.000001062 4 8 0.000000048 0.000000954 -0.000000839 5 1 0.000000147 0.000001250 -0.000000878 6 7 0.000000421 0.000002587 -0.000000012 7 7 0.000000313 0.000001915 -0.000000559 8 7 0.000000175 0.000001631 -0.000000079 9 7 0.000000065 -0.000000743 -0.000000112 10 7 -0.000000396 -0.000003762 0.000000631 11 6 0.000000313 0.000002403 -0.000000306 12 6 0.000000217 0.000002005 0.000000390 13 6 0.000000064 0.000000975 -0.000000014 14 6 0.000000156 0.000000761 -0.000000145 15 6 0.000000024 0.000000802 0.000000241 16 6 0.000000115 0.000001131 -0.000000071 17 6 0.000000395 0.000001312 0.000000276 18 6 0.000000034 0.000001112 0.000000885 19 6 0.000000145 0.000001496 0.000001020 20 6 0.000000479 0.000000888 0.000000886 21 6 -0.000000061 0.000000194 0.000000020 22 6 -0.000000039 -0.000000172 -0.000000340 23 6 -0.000000254 -0.000000863 -0.000001004 24 6 -0.000000201 -0.000001054 -0.000000337 25 6 -0.000000274 -0.000001616 -0.000000149 26 6 -0.000000312 -0.000002056 -0.000000635 27 6 -0.000000407 -0.000002689 -0.000000353 28 6 -0.000000302 -0.000002824 0.000000104 29 6 -0.000000183 -0.000002198 0.000000535 30 6 -0.000000227 -0.000001794 0.000000386 31 6 -0.000000547 -0.000003124 0.000000760 32 1 0.000000371 0.000002834 -0.000000734 33 1 0.000000287 0.000001888 0.000000788 34 1 0.000000117 0.000001081 -0.000000586 35 1 0.000000285 0.000001123 0.000001050 36 1 0.000000027 0.000000020 0.000000424 37 1 -0.000000259 -0.000001068 -0.000001386 38 1 -0.000000324 -0.000001921 -0.000001051 39 1 -0.000000429 -0.000002892 -0.000000643 40 1 -0.000000255 -0.000002415 0.000001130 41 1 -0.000000162 -0.000001449 0.000000718 42 1 0.000000136 0.000000814 0.000000440 43 1 0.000000081 0.000000782 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003762 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000074 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 31 57 58 59 60 127 DE= 4.68D-11 DEPred=-8.72D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00016 0.00184 0.00286 0.00330 0.00807 Eigenvalues --- 0.01229 0.01394 0.01605 0.01671 0.01758 Eigenvalues --- 0.01819 0.01883 0.01933 0.02043 0.02082 Eigenvalues --- 0.02099 0.02151 0.02161 0.02173 0.02194 Eigenvalues --- 0.02206 0.02234 0.02245 0.02304 0.02305 Eigenvalues --- 0.02530 0.02569 0.02583 0.02644 0.02797 Eigenvalues --- 0.03030 0.03315 0.04295 0.05205 0.05729 Eigenvalues --- 0.05762 0.05924 0.06696 0.06775 0.07490 Eigenvalues --- 0.07840 0.08452 0.09134 0.10403 0.12365 Eigenvalues --- 0.13188 0.14068 0.15245 0.15866 0.15942 Eigenvalues --- 0.16004 0.16007 0.16026 0.16093 0.16212 Eigenvalues --- 0.16473 0.17080 0.18194 0.19747 0.20639 Eigenvalues --- 0.21987 0.22171 0.22793 0.23169 0.23777 Eigenvalues --- 0.24032 0.24053 0.24705 0.24857 0.25187 Eigenvalues --- 0.25509 0.26142 0.27773 0.28682 0.29372 Eigenvalues --- 0.29621 0.30396 0.31553 0.32195 0.32591 Eigenvalues --- 0.33232 0.34343 0.34624 0.34783 0.35001 Eigenvalues --- 0.35081 0.35288 0.35345 0.35382 0.35430 Eigenvalues --- 0.35473 0.35662 0.35708 0.35968 0.36086 Eigenvalues --- 0.36328 0.37020 0.38957 0.40155 0.42265 Eigenvalues --- 0.42528 0.43198 0.45535 0.45831 0.46463 Eigenvalues --- 0.46834 0.47078 0.48215 0.49553 0.50144 Eigenvalues --- 0.50855 0.51739 0.52546 0.52987 0.53413 Eigenvalues --- 0.55039 0.55855 0.56774 0.59081 0.61497 Eigenvalues --- 0.64594 0.67537 1.29757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.16472860D-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: 0.03914 0.96086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 0.00000 2.54986 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 0.00000 -0.00000 2.60634 R7 2.56105 0.00000 0.00000 -0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 0.00000 -0.00000 2.74943 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.167721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645171 5.301632 7.296137 2 9 0 -1.111919 7.922318 3.842336 3 9 0 3.888794 9.620157 3.882897 4 8 0 3.114706 5.624690 4.903610 5 1 0 3.257010 5.387650 3.965565 6 7 0 5.257029 7.456375 0.950435 7 7 0 4.350008 6.052620 2.458231 8 7 0 4.951463 7.088142 3.082313 9 7 0 2.054001 7.542746 8.479278 10 7 0 -0.390192 9.412806 15.447076 11 6 0 4.556502 6.319403 1.181199 12 6 0 5.483751 7.914258 2.169953 13 6 0 4.939326 7.173552 4.534686 14 6 0 3.539424 6.927149 5.063155 15 6 0 2.419406 8.005651 4.927134 16 6 0 1.063410 7.509806 4.594773 17 6 0 0.117125 8.360841 4.154737 18 6 0 0.345883 9.792144 4.256762 19 6 0 1.633589 10.180287 4.202823 20 6 0 2.659027 9.344704 4.365066 21 6 0 3.075012 7.578031 6.296458 22 6 0 2.295503 6.918102 7.364549 23 6 0 1.007675 5.523140 8.871733 24 6 0 1.323214 6.765210 9.351007 25 6 0 0.953173 7.318333 10.667594 26 6 0 0.298461 6.535098 11.627727 27 6 0 -0.050286 7.068911 12.857930 28 6 0 0.258109 8.404367 13.144485 29 6 0 0.915296 9.196470 12.196900 30 6 0 1.258369 8.651941 10.968423 31 6 0 -0.101030 8.962919 14.419937 32 1 0 4.188761 5.671938 0.398438 33 1 0 6.011270 8.818252 2.437756 34 1 0 0.834153 6.459000 4.721741 35 1 0 -0.485321 10.428196 4.556003 36 1 0 3.702293 8.371930 6.689591 37 1 0 0.443047 4.734742 9.347427 38 1 0 0.061322 5.497390 11.420280 39 1 0 -0.556457 6.459328 13.597794 40 1 0 1.151888 10.229542 12.425666 41 1 0 1.766821 9.255962 10.226577 42 1 0 5.325770 8.148574 4.820402 43 1 0 5.584445 6.391695 4.944418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137926 0.000000 3 F 5.944217 5.281235 0.000000 4 O 2.826320 4.926435 4.195811 0.000000 5 H 3.701098 5.052451 4.280199 0.977940 0.000000 6 N 7.612908 7.010256 3.892731 4.855122 4.167818 7 N 5.593341 5.936680 3.869071 2.772900 1.977091 8 N 5.646194 6.167503 2.860297 2.971951 2.557925 9 N 2.567014 5.627465 5.367385 4.193976 5.144441 10 N 9.353196 11.722306 12.332192 11.738774 12.701537 11 C 6.848662 6.463899 4.317405 4.051882 3.210847 12 C 6.916521 6.804395 2.896231 4.281048 3.816588 13 C 4.688406 6.136576 2.741227 2.421635 2.518636 14 C 3.349135 4.910780 2.960974 1.379217 1.911679 15 C 3.677409 3.695130 2.419951 2.480518 2.912065 16 C 3.537208 2.338458 3.597659 2.803009 3.116300 17 C 4.643498 1.341807 3.985632 4.127084 4.328340 18 C 5.575899 2.406904 3.566732 5.045044 5.287628 19 C 5.776678 3.572982 2.345644 4.841309 5.065684 20 C 5.095637 4.064046 1.349329 3.786314 4.021872 21 C 2.868065 4.865352 3.264628 2.399405 3.203740 22 C 1.743728 5.002496 4.686319 2.898315 3.849658 23 C 1.714051 5.961843 7.069292 4.493984 5.398921 24 C 2.543268 6.133044 6.680805 4.928445 5.885594 25 C 3.989069 7.156365 7.742634 6.384682 7.345229 26 C 4.700823 8.032799 9.076920 7.346688 8.293272 27 C 6.077121 9.117912 10.128002 8.681829 9.635300 28 C 6.764176 9.414846 10.021828 9.154167 10.116647 29 C 6.302378 8.690904 8.839901 8.413507 9.367262 30 C 4.985968 7.545313 7.619794 7.027958 7.980613 31 C 8.197730 10.676628 11.286269 10.585141 11.547851 32 H 7.361062 6.709833 5.274454 4.631674 3.697753 33 H 7.418443 7.315420 2.690053 4.966825 4.657164 34 H 2.936795 2.588793 4.475199 2.435173 2.754963 35 H 6.191041 2.679808 4.498764 6.012877 6.305613 36 H 3.745181 5.611208 3.077400 3.329011 4.065036 37 H 2.444229 6.548633 8.099478 5.260919 6.108118 38 H 4.422155 8.042512 9.405259 7.197662 8.111549 39 H 6.774830 9.880175 11.141379 9.474328 10.414934 40 H 7.130196 9.171786 8.991157 9.035410 9.972399 41 H 4.923313 7.129116 6.699081 6.583077 7.508979 42 H 5.270783 6.515493 2.260393 3.356444 3.554323 43 H 4.715580 6.956916 3.798029 2.586421 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182318 6.614010 6.142409 0.000000 10 N 15.680285 14.229211 13.668384 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412793 12 C 1.322227 2.198675 1.340969 7.190882 14.595576 13 C 3.609402 2.432169 1.454933 4.901144 12.349019 14 C 4.488286 2.864869 2.437931 3.775624 11.377442 15 C 4.916090 3.692836 3.264430 3.600768 10.979213 16 C 5.556123 4.182097 4.193125 4.008957 11.113364 17 C 6.124070 5.111098 5.112796 4.808578 11.352573 18 C 6.364509 5.766435 5.468302 5.080069 11.220911 19 C 5.579162 5.240245 4.671744 5.041967 11.450674 20 C 4.687761 4.163322 3.463060 4.532091 11.494056 21 C 5.775462 4.322555 3.753903 2.410065 9.955293 22 C 7.085283 5.389064 5.041883 1.300433 8.874895 23 C 9.194638 7.251521 7.177750 2.308166 7.766510 24 C 9.301732 7.561721 7.250173 1.377870 6.863496 25 C 10.628519 8.974082 8.577634 2.459860 5.388404 26 C 11.808501 10.036307 9.745788 3.742994 4.831447 27 C 13.042475 11.337953 10.980918 4.881100 3.508996 28 C 13.212976 11.682053 11.180668 5.072649 2.595991 29 C 12.180376 10.794569 10.188788 4.225182 3.509237 30 C 10.852592 9.420089 8.847325 2.838871 4.832701 31 C 14.574154 13.090607 12.553254 6.477073 1.158028 32 H 2.151770 2.100873 3.128983 8.564876 16.168563 33 H 2.153070 3.226287 2.128831 7.333954 14.511189 34 H 5.897400 4.201173 4.476135 4.096538 11.191819 35 H 7.403136 6.850308 6.548766 5.492364 10.938718 36 H 6.016092 4.868587 4.027530 2.570484 9.722417 37 H 10.054411 8.028833 8.069446 3.351678 7.732030 38 H 11.851187 9.950850 9.796207 4.099237 5.634664 39 H 13.955158 12.179026 11.887302 5.847007 3.488627 40 H 12.498942 11.270510 10.564252 4.858668 3.489125 41 H 10.073077 8.790987 8.116767 2.463866 5.650745 42 H 3.931986 3.305296 2.070163 4.945591 12.132465 43 H 4.146402 2.796414 2.086418 5.126810 12.455088 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622900 1.516482 0.000000 15 C 4.630620 4.123179 2.682611 1.560805 0.000000 16 C 5.027051 5.057939 3.890938 2.586411 1.481570 17 C 5.719919 5.739292 4.980727 3.820057 2.454232 18 C 6.264849 5.854820 5.294713 4.365452 2.817881 19 C 5.707895 4.908278 4.480902 3.867207 2.423051 20 C 4.784335 3.852760 3.153162 2.665896 1.471870 21 C 5.472187 4.789897 2.596750 1.469817 1.577253 22 C 6.610929 6.175846 3.881131 2.616073 2.671911 23 C 8.507204 8.406340 6.082082 4.783959 4.869878 24 C 8.797651 8.378419 6.036552 4.829440 4.723451 25 C 10.196741 9.648376 7.315937 6.184776 5.964489 26 C 11.283057 10.873766 8.500381 7.331517 7.180451 27 C 12.574988 12.065365 9.704822 8.582810 8.359091 28 C 12.881905 12.165027 9.877111 8.846304 8.506176 29 C 11.953308 11.092994 8.887887 7.932603 7.518637 30 C 10.588115 9.788315 7.558310 6.561274 6.185700 31 C 14.280930 13.503761 11.239449 10.244346 9.868246 32 H 1.080351 3.137398 4.463938 4.874093 5.393136 33 H 3.152702 1.080370 2.872493 4.071733 4.445088 34 H 5.139144 5.499832 4.171092 2.766626 2.224262 35 H 7.327446 6.902386 6.326133 5.358461 3.800513 36 H 5.940112 4.879568 2.758619 2.181562 2.210479 37 H 9.280029 9.329209 7.023303 5.722690 5.843272 38 H 11.212543 10.991475 8.603246 7.386097 7.349345 39 H 13.428841 13.007555 10.623261 9.478141 9.296625 40 H 12.382190 11.371245 9.270994 8.415028 7.923401 41 H 9.910831 8.973568 6.840968 5.935185 5.483908 42 H 4.145050 2.665472 1.087033 2.177577 2.911833 43 H 3.901758 3.166385 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369043 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734817 4.063349 3.637684 2.650368 22 C 3.088661 4.138806 4.660416 4.590914 3.875235 23 C 4.716178 5.576350 6.321418 6.624161 6.135256 24 C 4.821170 5.567936 6.005733 6.185700 5.770424 25 C 6.076839 6.648541 6.898355 7.102606 6.836518 26 C 7.141263 7.694920 8.058642 8.378494 8.137100 27 C 8.349519 8.800152 9.030672 9.350239 9.200454 28 C 8.634021 8.990958 8.995846 9.219498 9.150237 29 C 7.788396 8.124761 7.982785 8.086353 8.024974 30 C 6.478109 6.914730 6.868704 6.946220 6.785727 31 C 10.000065 10.285155 10.206736 10.434572 10.433796 32 H 5.545702 6.157776 6.828651 6.428644 5.618134 33 H 5.553924 6.156151 6.029416 4.912707 3.902461 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190413 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705901 2.727290 37 H 5.538370 6.341833 7.176463 7.585400 7.140465 38 H 7.186204 7.809646 8.357145 8.746041 8.445468 39 H 9.207707 9.656127 9.958753 10.339600 10.193528 40 H 8.290215 8.542309 8.220216 8.237087 8.247889 41 H 5.938103 6.355311 6.159972 6.095715 5.929690 42 H 4.315860 5.255298 5.274305 4.259280 2.957968 43 H 4.670351 5.864531 6.283188 5.523826 4.196901 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587776 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285575 5.975174 4.404368 3.778524 2.422130 28 C 7.450721 6.306157 5.207661 4.267523 2.792413 29 C 6.488369 5.517930 4.955666 3.765173 2.422315 30 C 5.126474 4.131556 3.774699 2.485959 1.400768 31 C 8.831538 7.726781 6.621471 5.705475 4.230377 32 H 6.297640 7.325575 9.051971 9.463356 10.891979 33 H 5.004931 6.456840 8.791461 8.601505 9.775701 34 H 2.958617 3.054628 4.257743 4.665089 6.008809 35 H 4.881454 5.285988 6.701801 6.299232 7.006573 36 H 1.085500 2.132661 4.487574 3.914678 4.948962 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298011 4.843443 2.718701 2.735256 2.162815 39 H 8.230952 6.870043 5.065433 4.654238 3.406310 40 H 6.949540 6.155355 5.899276 4.635135 3.406676 41 H 4.469077 3.733135 4.043003 2.677173 2.147306 42 H 2.751395 4.143581 6.477047 6.201656 7.348371 43 H 3.087500 4.117193 6.093030 6.141305 7.420382 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399013 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915385 13.234803 13.615356 12.741335 11.366275 33 H 11.059138 12.181243 12.161587 11.016029 9.766781 34 H 6.927149 8.206815 8.663654 7.961051 6.634003 35 H 8.110475 8.966384 8.854976 7.865252 6.878566 36 H 6.272575 7.336764 7.316359 6.227172 4.935542 37 H 2.908944 4.244450 5.283749 5.315029 4.317039 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874156 3.393466 2.147279 1.083375 42 H 8.614918 9.729826 9.748691 8.658123 7.388863 43 H 8.522253 9.738197 9.983075 9.070072 7.753211 31 32 33 34 35 31 C 0.000000 32 H 15.027818 0.000000 33 H 13.451906 4.168890 0.000000 34 H 10.059781 5.528454 6.130676 0.000000 35 H 9.979575 7.858395 7.020297 4.186048 0.000000 36 H 8.635553 6.863324 4.858876 3.969630 5.129965 37 H 6.625999 9.746441 9.768505 4.952070 7.499002 38 H 4.586305 11.770608 11.274561 6.811196 8.469354 39 H 2.674192 14.048491 13.162295 8.984327 9.874764 40 H 2.674183 13.215467 11.196592 8.583030 8.040616 41 H 4.599892 10.737939 8.881028 6.244685 6.213026 42 H 11.057323 5.194255 2.568147 4.799897 6.247828 43 H 11.345539 4.809566 3.514785 4.755984 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625637 2.241442 0.000000 39 H 8.337761 4.694553 2.459379 0.000000 40 H 6.546590 6.338047 4.959173 4.301958 0.000000 41 H 4.127691 4.792360 4.296570 4.958214 2.482336 42 H 2.485847 7.482592 8.848818 10.700316 8.921421 43 H 3.241829 6.968927 8.558122 10.611134 9.505035 41 42 43 41 H 0.000000 42 H 6.566518 0.000000 43 H 7.118952 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277566 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3781090331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000025 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2000 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3312 325. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000000157 -0.000001008 2 9 0.000000196 0.000001445 -0.000000056 3 9 0.000000216 0.000001255 0.000001044 4 8 0.000000026 0.000000911 -0.000000878 5 1 0.000000105 0.000001261 -0.000000911 6 7 0.000000344 0.000002530 0.000000062 7 7 0.000000265 0.000001991 -0.000000553 8 7 0.000000185 0.000001658 -0.000000118 9 7 -0.000000092 -0.000000713 -0.000000020 10 7 -0.000000466 -0.000003741 0.000000619 11 6 0.000000243 0.000002378 -0.000000427 12 6 0.000000342 0.000001978 0.000000527 13 6 0.000000086 0.000000971 -0.000000004 14 6 0.000000235 0.000000780 -0.000000229 15 6 0.000000172 0.000000826 0.000000263 16 6 0.000000114 0.000001056 -0.000000096 17 6 0.000000169 0.000001414 0.000000202 18 6 0.000000262 0.000001176 0.000000918 19 6 0.000000231 0.000001146 0.000001109 20 6 0.000000243 0.000001236 0.000000712 21 6 -0.000000029 0.000000259 0.000000038 22 6 -0.000000042 -0.000000190 -0.000000317 23 6 -0.000000213 -0.000000797 -0.000000926 24 6 -0.000000202 -0.000001103 -0.000000438 25 6 -0.000000242 -0.000001622 -0.000000166 26 6 -0.000000316 -0.000002041 -0.000000632 27 6 -0.000000402 -0.000002566 -0.000000341 28 6 -0.000000358 -0.000002813 0.000000174 29 6 -0.000000242 -0.000002252 0.000000634 30 6 -0.000000199 -0.000001828 0.000000387 31 6 -0.000000430 -0.000003189 0.000000609 32 1 0.000000338 0.000002846 -0.000000754 33 1 0.000000311 0.000001884 0.000000780 34 1 0.000000101 0.000000965 -0.000000578 35 1 0.000000254 0.000001144 0.000001099 36 1 0.000000057 0.000000057 0.000000434 37 1 -0.000000237 -0.000001066 -0.000001404 38 1 -0.000000335 -0.000001936 -0.000001056 39 1 -0.000000447 -0.000002896 -0.000000670 40 1 -0.000000248 -0.000002417 0.000001114 41 1 -0.000000142 -0.000001446 0.000000729 42 1 0.000000141 0.000000832 0.000000445 43 1 0.000000098 0.000000775 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003741 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 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 31 57 58 59 60 128 DE= -2.82D-11 DEPred=-1.17D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00013 0.00187 0.00267 0.00303 0.00815 Eigenvalues --- 0.01165 0.01393 0.01603 0.01670 0.01757 Eigenvalues --- 0.01820 0.01893 0.01930 0.02045 0.02079 Eigenvalues --- 0.02099 0.02148 0.02162 0.02173 0.02194 Eigenvalues --- 0.02206 0.02233 0.02244 0.02304 0.02307 Eigenvalues --- 0.02524 0.02560 0.02583 0.02640 0.02823 Eigenvalues --- 0.03037 0.03315 0.04299 0.05189 0.05723 Eigenvalues --- 0.05765 0.05934 0.06708 0.06747 0.07491 Eigenvalues --- 0.07841 0.08427 0.09156 0.10308 0.12312 Eigenvalues --- 0.13244 0.14150 0.15249 0.15867 0.15937 Eigenvalues --- 0.16004 0.16008 0.16027 0.16092 0.16213 Eigenvalues --- 0.16473 0.17094 0.18195 0.19754 0.20635 Eigenvalues --- 0.21999 0.22121 0.22805 0.23007 0.23798 Eigenvalues --- 0.24040 0.24069 0.24727 0.24856 0.25170 Eigenvalues --- 0.25567 0.26104 0.27743 0.28885 0.29334 Eigenvalues --- 0.29643 0.30407 0.31462 0.32234 0.32588 Eigenvalues --- 0.33221 0.34340 0.34715 0.34786 0.34992 Eigenvalues --- 0.35095 0.35289 0.35341 0.35384 0.35430 Eigenvalues --- 0.35473 0.35657 0.35694 0.35968 0.36085 Eigenvalues --- 0.36340 0.37047 0.39022 0.40162 0.42257 Eigenvalues --- 0.42528 0.43209 0.45383 0.45834 0.46445 Eigenvalues --- 0.46888 0.47131 0.48260 0.49509 0.50218 Eigenvalues --- 0.51134 0.51774 0.52700 0.52966 0.53532 Eigenvalues --- 0.55031 0.56144 0.56959 0.59007 0.62034 Eigenvalues --- 0.64581 0.67690 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.19278457D-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: 0.73398 0.26602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 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0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D111 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.740924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645148 5.301643 7.296130 2 9 0 -1.111920 7.922298 3.842303 3 9 0 3.888785 9.620161 3.882895 4 8 0 3.114706 5.624694 4.903614 5 1 0 3.257018 5.387651 3.965571 6 7 0 5.257043 7.456373 0.950444 7 7 0 4.350024 6.052618 2.458241 8 7 0 4.951467 7.088147 3.082322 9 7 0 2.053993 7.542751 8.479278 10 7 0 -0.390154 9.412793 15.447098 11 6 0 4.556524 6.319396 1.181209 12 6 0 5.483754 7.914263 2.169962 13 6 0 4.939322 7.173562 4.534695 14 6 0 3.539419 6.927154 5.063157 15 6 0 2.419396 8.005652 4.927127 16 6 0 1.063405 7.509800 4.594759 17 6 0 0.117119 8.360829 4.154712 18 6 0 0.345870 9.792133 4.256732 19 6 0 1.633576 10.180282 4.202800 20 6 0 2.659016 9.344704 4.365055 21 6 0 3.074997 7.578039 6.296455 22 6 0 2.295488 6.918109 7.364546 23 6 0 1.007656 5.523149 8.871728 24 6 0 1.323203 6.765215 9.351006 25 6 0 0.953171 7.318335 10.667597 26 6 0 0.298446 6.535104 11.627724 27 6 0 -0.050292 7.068913 12.857932 28 6 0 0.258127 8.404361 13.144497 29 6 0 0.915327 9.196461 12.196918 30 6 0 1.258390 8.651935 10.968437 31 6 0 -0.101001 8.962910 14.419954 32 1 0 4.188792 5.671925 0.398448 33 1 0 6.011264 8.818262 2.437764 34 1 0 0.834152 6.458994 4.721729 35 1 0 -0.485338 10.428183 4.555963 36 1 0 3.702273 8.371942 6.689589 37 1 0 0.443027 4.734751 9.347420 38 1 0 0.061288 5.497402 11.420268 39 1 0 -0.556473 6.459333 13.597791 40 1 0 1.151937 10.229527 12.425692 41 1 0 1.766852 9.255954 10.226595 42 1 0 5.325760 8.148586 4.820409 43 1 0 5.584442 6.391710 4.944433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137916 0.000000 3 F 5.944214 5.281235 0.000000 4 O 2.826322 4.926432 4.195810 0.000000 5 H 3.701100 5.052451 4.280199 0.977940 0.000000 6 N 7.612908 7.010252 3.892734 4.855122 4.167817 7 N 5.593343 5.936680 3.869075 2.772901 1.977091 8 N 5.646196 6.167499 2.860298 2.971951 2.557924 9 N 2.567014 5.627487 5.367386 4.193976 5.144442 10 N 9.353196 11.722362 12.332198 11.738773 12.701539 11 C 6.848663 6.463898 4.317410 4.051882 3.210847 12 C 6.916522 6.804389 2.896231 4.281047 3.816587 13 C 4.688410 6.136574 2.741226 2.421635 2.518635 14 C 3.349137 4.910779 2.960973 1.379217 1.911679 15 C 3.677404 3.695130 2.419951 2.480518 2.912066 16 C 3.537200 2.338458 3.597659 2.803008 3.116301 17 C 4.643490 1.341807 3.985633 4.127083 4.328340 18 C 5.575891 2.406904 3.566732 5.045042 5.287629 19 C 5.776672 3.572982 2.345644 4.841309 5.065684 20 C 5.095632 4.064046 1.349329 3.786314 4.021873 21 C 2.868065 4.865353 3.264626 2.399405 3.203741 22 C 1.743728 5.002502 4.686317 2.898315 3.849659 23 C 1.714051 5.961849 7.069291 4.493985 5.398923 24 C 2.543268 6.133065 6.680806 4.928445 5.885596 25 C 3.989069 7.156397 7.742636 6.384681 7.345230 26 C 4.700823 8.032821 9.076921 7.346688 8.293273 27 C 6.077121 9.117943 10.128004 8.681829 9.635301 28 C 6.764177 9.414894 10.021832 9.154166 10.116648 29 C 6.302378 8.690962 8.839907 8.413505 9.367263 30 C 4.985968 7.545364 7.619799 7.027957 7.980614 31 C 8.197730 10.676682 11.286274 10.585140 11.547852 32 H 7.361063 6.709834 5.274461 4.631675 3.697754 33 H 7.418443 7.315411 2.690049 4.966824 4.657162 34 H 2.936786 2.588793 4.475199 2.435172 2.754965 35 H 6.191034 2.679809 4.498764 6.012877 6.305613 36 H 3.745183 5.611210 3.077396 3.329011 4.065036 37 H 2.444229 6.548636 8.099476 5.260920 6.108120 38 H 4.422155 8.042518 9.405258 7.197663 8.111550 39 H 6.774830 9.880200 11.141381 9.474328 10.414935 40 H 7.130197 9.171855 8.991164 9.035408 9.972400 41 H 4.923313 7.129177 6.699088 6.583076 7.508980 42 H 5.270786 6.515492 2.260390 3.356444 3.554323 43 H 4.715587 6.956915 3.798028 2.586422 2.717206 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614011 6.142407 0.000000 10 N 15.680286 14.229212 13.668379 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811599 15.412797 12 C 1.322227 2.198675 1.340968 7.190880 14.595572 13 C 3.609402 2.432169 1.454933 4.901139 12.349008 14 C 4.488286 2.864871 2.437931 3.775624 11.377441 15 C 4.916091 3.692839 3.264430 3.600775 10.979226 16 C 5.556122 4.182099 4.193124 4.008970 11.113391 17 C 6.124067 5.111099 5.112794 4.808597 11.352618 18 C 6.364506 5.766436 5.468299 5.080089 11.220959 19 C 5.579160 5.240247 4.671742 5.041982 11.450709 20 C 4.687761 4.163325 3.463060 4.532099 11.494074 21 C 5.775462 4.322556 3.753903 2.410065 9.955292 22 C 7.085283 5.389065 5.041883 1.300433 8.874895 23 C 9.194639 7.251523 7.177750 2.308166 7.766511 24 C 9.301733 7.561723 7.250172 1.377870 6.863497 25 C 10.628520 8.974083 8.577631 2.459860 5.388404 26 C 11.808502 10.036309 9.745787 3.742994 4.831447 27 C 13.042476 11.337954 10.980916 4.881100 3.508996 28 C 13.212977 11.682054 11.180663 5.072649 2.595992 29 C 12.180377 10.794569 10.188782 4.225182 3.509238 30 C 10.852593 9.420089 8.847320 2.838870 4.832702 31 C 14.574155 13.090607 12.553250 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564880 16.168571 33 H 2.153070 3.226287 2.128831 7.333950 14.511181 34 H 5.897399 4.201175 4.476134 4.096550 11.191845 35 H 7.403132 6.850309 6.548764 5.492388 10.938779 36 H 6.016092 4.868588 4.027529 2.570481 9.722412 37 H 10.054411 8.028835 8.069447 3.351678 7.732032 38 H 11.851188 9.950852 9.796207 4.099237 5.634664 39 H 13.955158 12.179027 11.887300 5.847008 3.488627 40 H 12.498944 11.270510 10.564244 4.858667 3.489125 41 H 10.073078 8.790988 8.116761 2.463865 5.650745 42 H 3.931986 3.305296 2.070163 4.945586 12.132452 43 H 4.146401 2.796412 2.086418 5.126802 12.455068 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058743 3.622900 1.516482 0.000000 15 C 4.630623 4.123178 2.682611 1.560805 0.000000 16 C 5.027053 5.057936 3.890938 2.586410 1.481570 17 C 5.719920 5.739288 4.980726 3.820056 2.454232 18 C 6.264850 5.854815 5.294712 4.365452 2.817881 19 C 5.707897 4.908274 4.480902 3.867207 2.423051 20 C 4.784339 3.852757 3.153162 2.665896 1.471870 21 C 5.472189 4.789896 2.596750 1.469817 1.577253 22 C 6.610930 6.175845 3.881130 2.616073 2.671912 23 C 8.507206 8.406340 6.082082 4.783960 4.869878 24 C 8.797654 8.378418 6.036549 4.829440 4.723456 25 C 10.196744 9.648374 7.315931 6.184775 5.964497 26 C 11.283060 10.873765 8.500378 7.331517 7.180456 27 C 12.574990 12.065363 9.704817 8.582810 8.359097 28 C 12.881908 12.165023 9.877102 8.846302 8.506188 29 C 11.953312 11.092989 8.887875 7.932601 7.518651 30 C 10.588119 9.788311 7.558299 6.561272 6.185713 31 C 14.280934 13.503757 11.239438 10.244345 9.868258 32 H 1.080351 3.137398 4.463938 4.874094 5.393141 33 H 3.152702 1.080370 2.872493 4.071731 4.445084 34 H 5.139146 5.499829 4.171092 2.766625 2.224262 35 H 7.327446 6.902381 6.326132 5.358462 3.800513 36 H 5.940113 4.879567 2.758618 2.181562 2.210479 37 H 9.280031 9.329209 7.023303 5.722690 5.843272 38 H 11.212545 10.991475 8.603246 7.386098 7.349346 39 H 13.428843 13.007553 10.623257 9.478141 9.296630 40 H 12.382194 11.371239 9.270979 8.415025 7.923418 41 H 9.910835 8.973563 6.840954 5.935182 5.483925 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901756 3.166385 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734818 4.063351 3.637686 2.650368 22 C 3.088664 4.138812 4.660421 4.590919 3.875237 23 C 4.716180 5.576354 6.321422 6.624164 6.135257 24 C 4.821181 5.567952 6.005751 6.185712 5.770430 25 C 6.076855 6.648567 6.898383 7.102625 6.836528 26 C 7.141274 7.694937 8.058660 8.378507 8.137106 27 C 8.349534 8.800177 9.030698 9.350258 9.200463 28 C 8.634045 8.990996 8.995887 9.219528 9.150252 29 C 7.788426 8.124807 7.982836 8.086390 8.024993 30 C 6.478137 6.914773 6.868750 6.946254 6.785745 31 C 10.000091 10.285197 10.206782 10.434605 10.433813 32 H 5.545706 6.157779 6.828654 6.428648 5.618139 33 H 5.553919 6.156143 6.029407 4.912699 3.902455 34 H 1.082992 2.110124 3.400655 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477820 4.390792 4.381915 3.705904 2.727290 37 H 5.538371 6.341835 7.176466 7.585402 7.140465 38 H 7.186206 7.809650 8.357150 8.746045 8.445470 39 H 9.207718 9.656146 9.958774 10.339614 10.193535 40 H 8.290251 8.542364 8.220278 8.237132 8.247913 41 H 5.938137 6.355363 6.160028 6.095757 5.929712 42 H 4.315859 5.255297 5.274304 4.259279 2.957967 43 H 4.670351 5.864530 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587777 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285576 5.975175 4.404369 3.778524 2.422130 28 C 7.450721 6.306157 5.207661 4.267524 2.792413 29 C 6.488368 5.517930 4.955667 3.765173 2.422315 30 C 5.126473 4.131556 3.774700 2.485959 1.400768 31 C 8.831538 7.726781 6.621472 5.705475 4.230377 32 H 6.297642 7.325578 9.051974 9.463360 10.891985 33 H 5.004929 6.456838 8.791460 8.601502 9.775696 34 H 2.958617 3.054631 4.257746 4.665099 6.008825 35 H 4.881457 5.285996 6.701808 6.299253 7.006607 36 H 1.085500 2.132660 4.487574 3.914676 4.948959 37 H 4.931525 3.482880 1.080120 2.213031 2.945848 38 H 6.298012 4.843443 2.718700 2.735256 2.162815 39 H 8.230953 6.870044 5.065433 4.654238 3.406310 40 H 6.949539 6.155355 5.899277 4.635135 3.406676 41 H 4.469076 3.733135 4.043004 2.677173 2.147307 42 H 2.751394 4.143580 6.477047 6.201652 7.348364 43 H 3.087500 4.117191 6.093031 6.141299 7.420372 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915389 13.234808 13.615362 12.741343 11.366282 33 H 11.059135 12.181239 12.161580 11.016020 9.766773 34 H 6.927159 8.206829 8.663676 7.961078 6.634028 35 H 8.110499 8.966418 8.855027 7.865316 6.878624 36 H 6.272575 7.336762 7.316354 6.227164 4.935535 37 H 2.908944 4.244451 5.283750 5.315031 4.317041 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874156 3.393466 2.147279 1.083375 42 H 8.614914 9.729820 9.748680 8.658109 7.388850 43 H 8.522247 9.738188 9.983058 9.070050 7.753191 31 32 33 34 35 31 C 0.000000 32 H 15.027825 0.000000 33 H 13.451899 4.168890 0.000000 34 H 10.059805 5.528458 6.130671 0.000000 35 H 9.979632 7.858398 7.020288 4.186048 0.000000 36 H 8.635548 6.863326 4.858874 3.969630 5.129969 37 H 6.626001 9.746443 9.768504 4.952072 7.499006 38 H 4.586306 11.770610 11.274560 6.811197 8.469362 39 H 2.674192 14.048495 13.162292 8.984337 9.874791 40 H 2.674183 13.215476 11.196581 8.583062 8.040694 41 H 4.599892 10.737948 8.881019 6.244715 6.213095 42 H 11.057311 5.194255 2.568147 4.799897 6.247828 43 H 11.345521 4.809564 3.514786 4.755984 7.299744 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625638 2.241441 0.000000 39 H 8.337760 4.694554 2.459379 0.000000 40 H 6.546580 6.338049 4.959173 4.301958 0.000000 41 H 4.127680 4.792362 4.296570 4.958214 2.482336 42 H 2.485846 7.482592 8.848819 10.700312 8.921403 43 H 3.241828 6.968928 8.558123 10.611127 9.505008 41 42 43 41 H 0.000000 42 H 6.566501 0.000000 43 H 7.118927 1.780144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277558 0.0637767 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3774780218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000006 0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2347 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2470 2413. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000043 -0.000000121 -0.000001032 2 9 0.000000194 0.000001492 -0.000000023 3 9 0.000000200 0.000001299 0.000001009 4 8 0.000000087 0.000000828 -0.000000814 5 1 0.000000080 0.000001284 -0.000000915 6 7 0.000000335 0.000002567 0.000000157 7 7 0.000000184 0.000001929 -0.000000584 8 7 0.000000251 0.000001535 -0.000000034 9 7 -0.000000117 -0.000000658 -0.000000135 10 7 -0.000000521 -0.000003676 0.000000685 11 6 0.000000279 0.000002493 -0.000000388 12 6 0.000000347 0.000002027 0.000000304 13 6 0.000000152 0.000000969 -0.000000009 14 6 0.000000022 0.000000842 -0.000000195 15 6 0.000000101 0.000000851 0.000000148 16 6 0.000000160 0.000001095 -0.000000141 17 6 0.000000213 0.000001221 0.000000223 18 6 0.000000155 0.000001212 0.000000875 19 6 0.000000272 0.000001363 0.000001143 20 6 0.000000298 0.000000997 0.000000821 21 6 0.000000065 0.000000235 0.000000086 22 6 -0.000000017 -0.000000219 -0.000000292 23 6 -0.000000169 -0.000000898 -0.000001013 24 6 -0.000000177 -0.000001064 -0.000000396 25 6 -0.000000213 -0.000001638 -0.000000206 26 6 -0.000000344 -0.000002069 -0.000000496 27 6 -0.000000325 -0.000002397 -0.000000311 28 6 -0.000000394 -0.000002638 0.000000350 29 6 -0.000000404 -0.000002423 0.000000761 30 6 -0.000000212 -0.000001690 0.000000479 31 6 -0.000000287 -0.000003441 0.000000152 32 1 0.000000316 0.000002839 -0.000000728 33 1 0.000000345 0.000001863 0.000000786 34 1 0.000000099 0.000001047 -0.000000587 35 1 0.000000240 0.000001123 0.000001121 36 1 0.000000019 0.000000037 0.000000439 37 1 -0.000000248 -0.000001035 -0.000001358 38 1 -0.000000312 -0.000001973 -0.000001061 39 1 -0.000000409 -0.000002898 -0.000000690 40 1 -0.000000288 -0.000002439 0.000001074 41 1 -0.000000164 -0.000001461 0.000000683 42 1 0.000000149 0.000000828 0.000000436 43 1 0.000000082 0.000000760 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000063 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 57 58 59 60 129 DE= 2.91D-11 DEPred=-1.74D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00019 0.00182 0.00262 0.00351 0.00813 Eigenvalues --- 0.01116 0.01390 0.01603 0.01670 0.01757 Eigenvalues --- 0.01829 0.01898 0.01922 0.02049 0.02078 Eigenvalues --- 0.02100 0.02150 0.02163 0.02173 0.02195 Eigenvalues --- 0.02206 0.02232 0.02238 0.02304 0.02310 Eigenvalues --- 0.02532 0.02558 0.02580 0.02637 0.02804 Eigenvalues --- 0.03067 0.03272 0.04298 0.05226 0.05703 Eigenvalues --- 0.05766 0.05893 0.06699 0.06758 0.07489 Eigenvalues --- 0.07956 0.08545 0.09116 0.10205 0.12315 Eigenvalues --- 0.13131 0.14194 0.15236 0.15869 0.15942 Eigenvalues --- 0.16004 0.16009 0.16036 0.16099 0.16213 Eigenvalues --- 0.16457 0.17100 0.18193 0.19783 0.20616 Eigenvalues --- 0.21983 0.22107 0.22784 0.23063 0.23730 Eigenvalues --- 0.24010 0.24070 0.24698 0.24857 0.25194 Eigenvalues --- 0.25538 0.26131 0.27772 0.28860 0.29424 Eigenvalues --- 0.29778 0.30303 0.31565 0.32208 0.32649 Eigenvalues --- 0.33352 0.34346 0.34605 0.34847 0.35012 Eigenvalues --- 0.35065 0.35284 0.35377 0.35400 0.35434 Eigenvalues --- 0.35494 0.35669 0.35696 0.35975 0.36084 Eigenvalues --- 0.36372 0.37036 0.38925 0.40157 0.42263 Eigenvalues --- 0.42532 0.43214 0.45740 0.45833 0.46440 Eigenvalues --- 0.46883 0.47085 0.48144 0.49467 0.50213 Eigenvalues --- 0.50838 0.51865 0.52546 0.52944 0.53515 Eigenvalues --- 0.55103 0.55913 0.56793 0.59020 0.61202 Eigenvalues --- 0.64602 0.67824 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.04890833D-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: 0.18412 0.81588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 0.00000 0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 -0.00000 0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 -0.00000 -0.00000 2.53406 R12 2.74943 -0.00000 0.00000 0.00000 0.00000 2.74943 R13 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0.00000 0.00500 D92 -3.13074 0.00000 0.00000 0.00000 0.00000 -3.13074 D93 3.13642 -0.00000 -0.00000 -0.00000 -0.00000 3.13642 D94 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D95 -0.00389 -0.00000 -0.00000 -0.00000 -0.00000 -0.00389 D96 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D97 -0.00255 0.00000 -0.00000 0.00000 -0.00000 -0.00255 D98 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D99 3.13328 0.00000 -0.00000 0.00000 -0.00000 3.13328 D100 -0.00551 0.00000 -0.00000 0.00000 -0.00000 -0.00551 D101 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D102 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D103 3.13775 -0.00000 -0.00000 -0.00000 -0.00000 3.13775 D104 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D105 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D106 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 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 0.000031 0.000004 NO Predicted change in Energy=-3.452472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645190 5.301622 7.296143 2 9 0 -1.111921 7.922324 3.842360 3 9 0 3.888795 9.620154 3.882893 4 8 0 3.114707 5.624687 4.903607 5 1 0 3.257004 5.387652 3.965560 6 7 0 5.257025 7.456377 0.950429 7 7 0 4.349995 6.052627 2.458223 8 7 0 4.951460 7.088142 3.082306 9 7 0 2.054006 7.542743 8.479278 10 7 0 -0.390216 9.412817 15.447062 11 6 0 4.556488 6.319411 1.181191 12 6 0 5.483754 7.914255 2.169948 13 6 0 4.939328 7.173548 4.534680 14 6 0 3.539428 6.927145 5.063153 15 6 0 2.419411 8.005649 4.927138 16 6 0 1.063412 7.509806 4.594783 17 6 0 0.117125 8.360844 4.154756 18 6 0 0.345887 9.792146 4.256784 19 6 0 1.633594 10.180287 4.202837 20 6 0 2.659031 9.344702 4.365070 21 6 0 3.075021 7.578026 6.296459 22 6 0 2.295513 6.918096 7.364551 23 6 0 1.007690 5.523132 8.871737 24 6 0 1.323221 6.765206 9.351008 25 6 0 0.953175 7.318332 10.667592 26 6 0 0.298462 6.535098 11.627725 27 6 0 -0.050291 7.068914 12.857926 28 6 0 0.258098 8.404372 13.144476 29 6 0 0.915285 9.196474 12.196891 30 6 0 1.258364 8.651942 10.968417 31 6 0 -0.101048 8.962928 14.419925 32 1 0 4.188739 5.671952 0.398429 33 1 0 6.011282 8.818243 2.437752 34 1 0 0.834155 6.459001 4.721750 35 1 0 -0.485313 10.428200 4.556033 36 1 0 3.702304 8.371924 6.689592 37 1 0 0.443066 4.734733 9.347433 38 1 0 0.061328 5.497388 11.420281 39 1 0 -0.556462 6.459331 13.597790 40 1 0 1.151872 10.229548 12.425653 41 1 0 1.766816 9.255962 10.226571 42 1 0 5.325774 8.148569 4.820397 43 1 0 5.584448 6.391690 4.944409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137932 0.000000 3 F 5.944220 5.281234 0.000000 4 O 2.826320 4.926436 4.195810 0.000000 5 H 3.701098 5.052450 4.280195 0.977940 0.000000 6 N 7.612910 7.010267 3.892727 4.855124 4.167820 7 N 5.593339 5.936676 3.869061 2.772899 1.977090 8 N 5.646193 6.167507 2.860294 2.971951 2.557926 9 N 2.567014 5.627449 5.367387 4.193977 5.144441 10 N 9.353196 11.722266 12.332191 11.738776 12.701537 11 C 6.848663 6.463901 4.317396 4.051882 3.210848 12 C 6.916523 6.804407 2.896233 4.281050 3.816590 13 C 4.688404 6.136578 2.741228 2.421635 2.518638 14 C 3.349135 4.910781 2.960974 1.379217 1.911679 15 C 3.677412 3.695131 2.419951 2.480518 2.912062 16 C 3.537214 2.338458 3.597658 2.803009 3.116297 17 C 4.643504 1.341807 3.985632 4.127085 4.328338 18 C 5.575903 2.406904 3.566732 5.045044 5.287626 19 C 5.776682 3.572981 2.345644 4.841309 5.065681 20 C 5.095641 4.064046 1.349328 3.786314 4.021869 21 C 2.868065 4.865350 3.264631 2.399405 3.203740 22 C 1.743728 5.002490 4.686321 2.898315 3.849658 23 C 1.714051 5.961837 7.069295 4.493985 5.398921 24 C 2.543268 6.133028 6.680807 4.928446 5.885594 25 C 3.989069 7.156341 7.742635 6.384683 7.345229 26 C 4.700823 8.032775 9.076921 7.346690 8.293273 27 C 6.077121 9.117883 10.128003 8.681831 9.635300 28 C 6.764177 9.414812 10.021827 9.154168 10.116647 29 C 6.302378 8.690869 8.839900 8.413508 9.367262 30 C 4.985968 7.545282 7.619794 7.027959 7.980612 31 C 8.197730 10.676591 11.286268 10.585143 11.547851 32 H 7.361062 6.709831 5.274443 4.631674 3.697753 33 H 7.418446 7.315437 2.690064 4.966828 4.657166 34 H 2.936801 2.588794 4.475198 2.435173 2.754961 35 H 6.191045 2.679809 4.498764 6.012877 6.305610 36 H 3.745180 5.611206 3.077404 3.329012 4.065037 37 H 2.444229 6.548629 8.099481 5.260920 6.108118 38 H 4.422155 8.042494 9.405260 7.197664 8.111551 39 H 6.774830 9.880147 11.141380 9.474331 10.414936 40 H 7.130196 9.171748 8.991155 9.035411 9.972398 41 H 4.923312 7.129086 6.699080 6.583078 7.508977 42 H 5.270781 6.515494 2.260395 3.356445 3.554324 43 H 4.715576 6.956918 3.798030 2.586421 2.717210 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614008 6.142410 0.000000 10 N 15.680285 14.229209 13.668387 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811595 15.412790 12 C 1.322227 2.198675 1.340968 7.190885 14.595580 13 C 3.609402 2.432170 1.454933 4.901146 12.349026 14 C 4.488288 2.864866 2.437931 3.775625 11.377443 15 C 4.916092 3.692829 3.264429 3.600764 10.979204 16 C 5.556128 4.182091 4.193126 4.008947 11.113345 17 C 6.124078 5.111093 5.112799 4.808564 11.352542 18 C 6.364517 5.766429 5.468304 5.080054 11.220876 19 C 5.579166 5.240238 4.671744 5.041957 11.450651 20 C 4.687762 4.163314 3.463059 4.532087 11.494045 21 C 5.775463 4.322552 3.753903 2.410065 9.955293 22 C 7.085284 5.389061 5.041883 1.300433 8.874895 23 C 9.194640 7.251519 7.177750 2.308166 7.766510 24 C 9.301734 7.561720 7.250174 1.377870 6.863496 25 C 10.628520 8.974081 8.577635 2.459860 5.388404 26 C 11.808503 10.036307 9.745790 3.742994 4.831447 27 C 13.042477 11.337952 10.980921 4.881100 3.508996 28 C 13.212977 11.682051 11.180670 5.072649 2.595991 29 C 12.180375 10.794566 10.188789 4.225182 3.509237 30 C 10.852592 9.420086 8.847326 2.838870 4.832701 31 C 14.574154 13.090605 12.553257 6.477073 1.158028 32 H 2.151770 2.100873 3.128983 8.564873 16.168557 33 H 2.153070 3.226287 2.128831 7.333959 14.511196 34 H 5.897406 4.201169 4.476136 4.096529 11.191802 35 H 7.403145 6.850302 6.548768 5.492345 10.938673 36 H 6.016093 4.868585 4.027530 2.570487 9.722420 37 H 10.054413 8.028832 8.069446 3.351678 7.732031 38 H 11.851190 9.950851 9.796209 4.099237 5.634664 39 H 13.955159 12.179026 11.887305 5.847007 3.488627 40 H 12.498941 11.270507 10.564253 4.858668 3.489125 41 H 10.073076 8.790983 8.116767 2.463865 5.650745 42 H 3.931985 3.305296 2.070163 4.945594 12.132472 43 H 4.146401 2.796418 2.086419 5.126815 12.455100 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058741 3.622902 1.516482 0.000000 15 C 4.630617 4.123184 2.682610 1.560804 0.000000 16 C 5.027050 5.057947 3.890939 2.586411 1.481571 17 C 5.719919 5.739303 4.980728 3.820057 2.454232 18 C 6.264848 5.854830 5.294713 4.365452 2.817880 19 C 5.707891 4.908286 4.480902 3.867206 2.423050 20 C 4.784330 3.852765 3.153162 2.665895 1.471870 21 C 5.472186 4.789899 2.596750 1.469817 1.577253 22 C 6.610928 6.175849 3.881131 2.616073 2.671910 23 C 8.507205 8.406343 6.082082 4.783959 4.869878 24 C 8.797650 8.378422 6.036554 4.829440 4.723448 25 C 10.196740 9.648379 7.315940 6.184777 5.964484 26 C 11.283057 10.873769 8.500385 7.331518 7.180447 27 C 12.574987 12.065368 9.704827 8.582812 8.359085 28 C 12.881902 12.165030 9.877117 8.846305 8.506169 29 C 11.953305 11.092997 8.887892 7.932603 7.518628 30 C 10.588112 9.788317 7.558314 6.561274 6.185692 31 C 14.280928 13.503764 11.239454 10.244347 9.868237 32 H 1.080351 3.137398 4.463938 4.874091 5.393131 33 H 3.152702 1.080370 2.872493 4.071737 4.445097 34 H 5.139144 5.499838 4.171093 2.766626 2.224262 35 H 7.327445 6.902396 6.326132 5.358460 3.800512 36 H 5.940111 4.879570 2.758619 2.181563 2.210479 37 H 9.280029 9.329211 7.023302 5.722690 5.843273 38 H 11.212544 10.991479 8.603249 7.386099 7.349342 39 H 13.428841 13.007559 10.623266 9.478143 9.296619 40 H 12.382185 11.371248 9.270999 8.415028 7.923391 41 H 9.910827 8.973570 6.840972 5.935185 5.483899 42 H 4.145050 2.665471 1.087033 2.177576 2.911833 43 H 3.901760 3.166382 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332683 0.000000 21 C 2.635702 3.734815 4.063346 3.637682 2.650369 22 C 3.088658 4.138801 4.660410 4.590911 3.875235 23 C 4.716176 5.576346 6.321413 6.624159 6.135257 24 C 4.821162 5.567923 6.005720 6.185691 5.770421 25 C 6.076826 6.648522 6.898335 7.102592 6.836512 26 C 7.141252 7.694901 8.058622 8.378481 8.137095 27 C 8.349506 8.800129 9.030648 9.350223 9.200447 28 C 8.634004 8.990931 8.995816 9.219478 9.150228 29 C 7.788378 8.124732 7.982753 8.086331 8.024963 30 C 6.478093 6.914705 6.868676 6.946202 6.785719 31 C 10.000047 10.285125 10.206704 10.434550 10.433786 32 H 5.545698 6.157773 6.828647 6.428637 5.618126 33 H 5.553936 6.156167 6.029433 4.912722 3.902473 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477818 4.390788 4.381909 3.705900 2.727291 37 H 5.538370 6.341831 7.176461 7.585400 7.140466 38 H 7.186196 7.809632 8.357130 8.746031 8.445465 39 H 9.207694 9.656106 9.958730 10.339584 10.193521 40 H 8.290196 8.542277 8.220181 8.237062 8.247877 41 H 5.938086 6.355285 6.159943 6.095695 5.929680 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670352 5.864532 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587776 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285576 5.975174 4.404369 3.778524 2.422130 28 C 7.450721 6.306157 5.207661 4.267523 2.792413 29 C 6.488369 5.517930 4.955667 3.765173 2.422315 30 C 5.126473 4.131556 3.774699 2.485959 1.400768 31 C 8.831538 7.726781 6.621471 5.705475 4.230377 32 H 6.297638 7.325574 9.051971 9.463354 10.891976 33 H 5.004936 6.456844 8.791465 8.601510 9.775706 34 H 2.958616 3.054625 4.257742 4.665081 6.008798 35 H 4.881450 5.285981 6.701795 6.299215 7.006546 36 H 1.085500 2.132661 4.487574 3.914679 4.948965 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298012 4.843443 2.718701 2.735256 2.162815 39 H 8.230953 6.870044 5.065433 4.654238 3.406310 40 H 6.949539 6.155355 5.899277 4.635135 3.406676 41 H 4.469077 3.733135 4.043003 2.677173 2.147306 42 H 2.751394 4.143581 6.477047 6.201658 7.348375 43 H 3.087500 4.117193 6.093030 6.141309 7.420389 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915383 13.234800 13.615351 12.741329 11.366270 33 H 11.059144 12.181249 12.161593 11.016035 9.766787 34 H 6.927139 8.206802 8.663639 7.961035 6.633988 35 H 8.110449 8.966352 8.854937 7.865211 6.878530 36 H 6.272577 7.336767 7.316361 6.227174 4.935544 37 H 2.908945 4.244451 5.283750 5.315030 4.317040 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874156 3.393466 2.147279 1.083375 42 H 8.614922 9.729831 9.748696 8.658128 7.388868 43 H 8.522260 9.738206 9.983085 9.070082 7.753220 31 32 33 34 35 31 C 0.000000 32 H 15.027812 0.000000 33 H 13.451913 4.168890 0.000000 34 H 10.059765 5.528452 6.130686 0.000000 35 H 9.979532 7.858392 7.020314 4.186048 0.000000 36 H 8.635556 6.863322 4.858880 3.969629 5.129959 37 H 6.626000 9.746441 9.768509 4.952070 7.498998 38 H 4.586305 11.770608 11.274566 6.811188 8.469334 39 H 2.674192 14.048489 13.162301 8.984315 9.874734 40 H 2.674183 13.215459 11.196598 8.583013 8.040570 41 H 4.599892 10.737933 8.881034 6.244670 6.212989 42 H 11.057329 5.194254 2.568147 4.799897 6.247827 43 H 11.345551 4.809569 3.514779 4.755984 7.299742 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.625638 2.241443 0.000000 39 H 8.337763 4.694554 2.459379 0.000000 40 H 6.546593 6.338048 4.959173 4.301958 0.000000 41 H 4.127694 4.792360 4.296570 4.958214 2.482336 42 H 2.485847 7.482591 8.848821 10.700321 8.921427 43 H 3.241829 6.968926 8.558128 10.611143 9.505046 41 42 43 41 H 0.000000 42 H 6.566522 0.000000 43 H 7.118960 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277571 0.0637769 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3785162979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= 0.000020 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 768 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3401 2662. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000000153 -0.000001088 2 9 0.000000170 0.000001466 -0.000000064 3 9 0.000000322 0.000001306 0.000000987 4 8 0.000000019 0.000000900 -0.000000770 5 1 0.000000151 0.000001275 -0.000000917 6 7 0.000000388 0.000002569 0.000000101 7 7 0.000000216 0.000001875 -0.000000538 8 7 0.000000229 0.000001662 -0.000000034 9 7 -0.000000065 -0.000000700 0.000000001 10 7 -0.000000443 -0.000003721 0.000000678 11 6 0.000000325 0.000002495 -0.000000410 12 6 0.000000271 0.000001983 0.000000308 13 6 0.000000117 0.000000958 -0.000000031 14 6 0.000000151 0.000000722 -0.000000229 15 6 0.000000092 0.000000836 0.000000230 16 6 0.000000146 0.000001048 -0.000000074 17 6 0.000000256 0.000001302 0.000000244 18 6 0.000000185 0.000001210 0.000000872 19 6 0.000000225 0.000001299 0.000001088 20 6 0.000000185 0.000001074 0.000000852 21 6 -0.000000030 0.000000227 0.000000001 22 6 -0.000000062 -0.000000220 -0.000000273 23 6 -0.000000200 -0.000000816 -0.000000983 24 6 -0.000000164 -0.000001055 -0.000000423 25 6 -0.000000257 -0.000001646 -0.000000181 26 6 -0.000000316 -0.000002043 -0.000000585 27 6 -0.000000385 -0.000002583 -0.000000365 28 6 -0.000000350 -0.000002712 0.000000260 29 6 -0.000000255 -0.000002309 0.000000633 30 6 -0.000000222 -0.000001745 0.000000418 31 6 -0.000000434 -0.000003275 0.000000437 32 1 0.000000347 0.000002839 -0.000000722 33 1 0.000000295 0.000001859 0.000000778 34 1 0.000000112 0.000001059 -0.000000584 35 1 0.000000240 0.000001131 0.000001090 36 1 0.000000049 0.000000049 0.000000444 37 1 -0.000000235 -0.000001036 -0.000001383 38 1 -0.000000343 -0.000001936 -0.000001064 39 1 -0.000000447 -0.000002892 -0.000000673 40 1 -0.000000241 -0.000002429 0.000001116 41 1 -0.000000145 -0.000001470 0.000000729 42 1 0.000000142 0.000000826 0.000000446 43 1 0.000000075 0.000000771 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000020 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 31 57 58 59 60 130 DE= -2.14D-11 DEPred=-3.45D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00015 0.00192 0.00262 0.00329 0.00815 Eigenvalues --- 0.01189 0.01393 0.01602 0.01671 0.01757 Eigenvalues --- 0.01826 0.01899 0.01931 0.02047 0.02078 Eigenvalues --- 0.02099 0.02150 0.02165 0.02173 0.02195 Eigenvalues --- 0.02206 0.02233 0.02252 0.02305 0.02308 Eigenvalues --- 0.02539 0.02564 0.02583 0.02643 0.02817 Eigenvalues --- 0.03055 0.03313 0.04333 0.05207 0.05723 Eigenvalues --- 0.05765 0.05934 0.06710 0.06752 0.07492 Eigenvalues --- 0.07916 0.08487 0.09156 0.10360 0.12320 Eigenvalues --- 0.13249 0.14169 0.15264 0.15871 0.15940 Eigenvalues --- 0.16004 0.16009 0.16031 0.16101 0.16214 Eigenvalues --- 0.16474 0.17133 0.18211 0.19767 0.20638 Eigenvalues --- 0.22000 0.22119 0.22825 0.23031 0.23801 Eigenvalues --- 0.24052 0.24076 0.24726 0.24857 0.25182 Eigenvalues --- 0.25565 0.26120 0.27757 0.28893 0.29387 Eigenvalues --- 0.29690 0.30450 0.31551 0.32233 0.32607 Eigenvalues --- 0.33283 0.34344 0.34709 0.34815 0.35004 Eigenvalues --- 0.35096 0.35288 0.35363 0.35383 0.35432 Eigenvalues --- 0.35482 0.35663 0.35698 0.35971 0.36083 Eigenvalues --- 0.36392 0.37040 0.39030 0.40161 0.42258 Eigenvalues --- 0.42530 0.43237 0.45549 0.45835 0.46448 Eigenvalues --- 0.46912 0.47112 0.48289 0.49553 0.50237 Eigenvalues --- 0.51112 0.51894 0.52710 0.52967 0.53628 Eigenvalues --- 0.55081 0.56447 0.56953 0.59022 0.62116 Eigenvalues --- 0.64595 0.67716 1.29787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.20542987D-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: 0.90171 0.09829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 -0.00000 -0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 0.00000 0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 -0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 0.00000 0.00000 0.00000 0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 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-0.00000 -0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D112 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.799566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645167 5.301633 7.296136 2 9 0 -1.111921 7.922313 3.842333 3 9 0 3.888791 9.620157 3.882894 4 8 0 3.114706 5.624690 4.903610 5 1 0 3.257011 5.387651 3.965565 6 7 0 5.257034 7.456374 0.950436 7 7 0 4.350010 6.052622 2.458232 8 7 0 4.951464 7.088144 3.082314 9 7 0 2.054000 7.542746 8.479278 10 7 0 -0.390186 9.412805 15.447079 11 6 0 4.556506 6.319403 1.181200 12 6 0 5.483754 7.914258 2.169955 13 6 0 4.939325 7.173554 4.534687 14 6 0 3.539423 6.927149 5.063155 15 6 0 2.419404 8.005650 4.927132 16 6 0 1.063408 7.509804 4.594771 17 6 0 0.117123 8.360838 4.154735 18 6 0 0.345879 9.792141 4.256759 19 6 0 1.633586 10.180286 4.202820 20 6 0 2.659024 9.344703 4.365063 21 6 0 3.075009 7.578032 6.296457 22 6 0 2.295500 6.918103 7.364548 23 6 0 1.007671 5.523141 8.871732 24 6 0 1.323212 6.765211 9.351007 25 6 0 0.953173 7.318333 10.667594 26 6 0 0.298457 6.535099 11.627726 27 6 0 -0.050288 7.068913 12.857930 28 6 0 0.258112 8.404367 13.144486 29 6 0 0.915303 9.196468 12.196903 30 6 0 1.258374 8.651939 10.968426 31 6 0 -0.101025 8.962919 14.419939 32 1 0 4.188766 5.671938 0.398439 33 1 0 6.011273 8.818252 2.437758 34 1 0 0.834153 6.458998 4.721739 35 1 0 -0.485324 10.428193 4.555999 36 1 0 3.702289 8.371932 6.689591 37 1 0 0.443044 4.734743 9.347425 38 1 0 0.061314 5.497393 11.420277 39 1 0 -0.556462 6.459330 13.597793 40 1 0 1.151898 10.229539 12.425670 41 1 0 1.766829 9.255960 10.226581 42 1 0 5.325768 8.148577 4.820403 43 1 0 5.584445 6.391699 4.944421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137923 0.000000 3 F 5.944217 5.281234 0.000000 4 O 2.826321 4.926434 4.195810 0.000000 5 H 3.701100 5.052452 4.280197 0.977940 0.000000 6 N 7.612909 7.010260 3.892731 4.855123 4.167818 7 N 5.593341 5.936680 3.869069 2.772900 1.977090 8 N 5.646194 6.167504 2.860296 2.971951 2.557925 9 N 2.567014 5.627467 5.367387 4.193977 5.144441 10 N 9.353196 11.722312 12.332194 11.738774 12.701538 11 C 6.848663 6.463901 4.317403 4.051882 3.210847 12 C 6.916523 6.804398 2.896232 4.281049 3.816588 13 C 4.688407 6.136576 2.741227 2.421635 2.518636 14 C 3.349136 4.910780 2.960974 1.379217 1.911679 15 C 3.677408 3.695130 2.419951 2.480518 2.912064 16 C 3.537206 2.338458 3.597659 2.803008 3.116300 17 C 4.643496 1.341807 3.985632 4.127084 4.328340 18 C 5.575896 2.406904 3.566732 5.045043 5.287629 19 C 5.776676 3.572981 2.345644 4.841309 5.065683 20 C 5.095636 4.064046 1.349329 3.786314 4.021871 21 C 2.868065 4.865351 3.264629 2.399405 3.203740 22 C 1.743728 5.002495 4.686320 2.898315 3.849658 23 C 1.714051 5.961842 7.069293 4.493985 5.398922 24 C 2.543268 6.133046 6.680806 4.928446 5.885595 25 C 3.989069 7.156368 7.742636 6.384682 7.345230 26 C 4.700823 8.032800 9.076921 7.346689 8.293273 27 C 6.077121 9.117913 10.128004 8.681830 9.635301 28 C 6.764177 9.414851 10.021830 9.154167 10.116648 29 C 6.302378 8.690912 8.839903 8.413507 9.367263 30 C 4.985968 7.545320 7.619797 7.027958 7.980613 31 C 8.197730 10.676634 11.286271 10.585141 11.547852 32 H 7.361063 6.709834 5.274452 4.631674 3.697753 33 H 7.418444 7.315424 2.690055 4.966826 4.657164 34 H 2.936793 2.588793 4.475198 2.435173 2.754964 35 H 6.191038 2.679809 4.498764 6.012877 6.305613 36 H 3.745181 5.611208 3.077401 3.329011 4.065036 37 H 2.444229 6.548631 8.099478 5.260920 6.108119 38 H 4.422155 8.042509 9.405260 7.197663 8.111550 39 H 6.774830 9.880175 11.141381 9.474329 10.414935 40 H 7.130196 9.171796 8.991160 9.035410 9.972400 41 H 4.923313 7.129126 6.699084 6.583077 7.508979 42 H 5.270784 6.515493 2.260393 3.356444 3.554323 43 H 4.715582 6.956917 3.798029 2.586421 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614010 6.142408 0.000000 10 N 15.680286 14.229210 13.668383 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811597 15.412794 12 C 1.322227 2.198675 1.340968 7.190882 14.595576 13 C 3.609402 2.432169 1.454933 4.901143 12.349017 14 C 4.488287 2.864869 2.437931 3.775624 11.377442 15 C 4.916092 3.692835 3.264430 3.600769 10.979215 16 C 5.556125 4.182096 4.193125 4.008959 11.113367 17 C 6.124073 5.111097 5.112797 4.808580 11.352578 18 C 6.364512 5.766434 5.468302 5.080071 11.220916 19 C 5.579164 5.240244 4.671744 5.041970 11.450679 20 C 4.687762 4.163320 3.463060 4.532093 11.494059 21 C 5.775463 4.322554 3.753903 2.410065 9.955293 22 C 7.085284 5.389063 5.041883 1.300433 8.874895 23 C 9.194640 7.251521 7.177750 2.308166 7.766510 24 C 9.301734 7.561721 7.250173 1.377870 6.863496 25 C 10.628520 8.974082 8.577633 2.459860 5.388404 26 C 11.808503 10.036308 9.745788 3.742994 4.831447 27 C 13.042477 11.337953 10.980918 4.881100 3.508996 28 C 13.212977 11.682053 11.180667 5.072649 2.595991 29 C 12.180376 10.794568 10.188786 4.225182 3.509237 30 C 10.852593 9.420088 8.847323 2.838871 4.832701 31 C 14.574154 13.090606 12.553253 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564877 16.168564 33 H 2.153070 3.226287 2.128831 7.333954 14.511189 34 H 5.897403 4.201173 4.476135 4.096540 11.191823 35 H 7.403139 6.850307 6.548766 5.492366 10.938724 36 H 6.016092 4.868587 4.027529 2.570484 9.722416 37 H 10.054412 8.028834 8.069446 3.351678 7.732031 38 H 11.851189 9.950851 9.796207 4.099237 5.634664 39 H 13.955159 12.179026 11.887302 5.847007 3.488627 40 H 12.498943 11.270509 10.564250 4.858668 3.489125 41 H 10.073078 8.790986 8.116765 2.463865 5.650745 42 H 3.931986 3.305296 2.070163 4.945590 12.132462 43 H 4.146401 2.796415 2.086418 5.126809 12.455084 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481666 2.537125 0.000000 14 C 4.058742 3.622901 1.516482 0.000000 15 C 4.630620 4.123181 2.682611 1.560804 0.000000 16 C 5.027052 5.057941 3.890939 2.586411 1.481570 17 C 5.719921 5.739296 4.980727 3.820057 2.454232 18 C 6.264850 5.854823 5.294713 4.365452 2.817881 19 C 5.707895 4.908280 4.480902 3.867207 2.423051 20 C 4.784335 3.852761 3.153162 2.665896 1.471870 21 C 5.472188 4.789898 2.596750 1.469817 1.577253 22 C 6.610929 6.175847 3.881131 2.616073 2.671911 23 C 8.507205 8.406341 6.082082 4.783959 4.869878 24 C 8.797652 8.378420 6.036551 4.829440 4.723452 25 C 10.196742 9.648376 7.315936 6.184776 5.964490 26 C 11.283058 10.873767 8.500380 7.331518 7.180452 27 C 12.574989 12.065365 9.704821 8.582811 8.359091 28 C 12.881905 12.165027 9.877110 8.846304 8.506178 29 C 11.953308 11.092993 8.887884 7.932602 7.518639 30 C 10.588116 9.788314 7.558308 6.561273 6.185702 31 C 14.280931 13.503761 11.239447 10.244346 9.868247 32 H 1.080351 3.137398 4.463938 4.874093 5.393137 33 H 3.152702 1.080370 2.872493 4.071734 4.445090 34 H 5.139145 5.499834 4.171092 2.766626 2.224262 35 H 7.327447 6.902389 6.326132 5.358461 3.800513 36 H 5.940112 4.879568 2.758618 2.181562 2.210479 37 H 9.280030 9.329210 7.023303 5.722690 5.843272 38 H 11.212544 10.991476 8.603246 7.386098 7.349345 39 H 13.428842 13.007555 10.623261 9.478142 9.296625 40 H 12.382190 11.371244 9.270990 8.415027 7.923403 41 H 9.910831 8.973567 6.840964 5.935184 5.483911 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166384 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635703 3.734816 4.063348 3.637684 2.650368 22 C 3.088661 4.138806 4.660415 4.590915 3.875236 23 C 4.716177 5.576349 6.321417 6.624161 6.135256 24 C 4.821171 5.567937 6.005735 6.185701 5.770426 25 C 6.076841 6.648544 6.898358 7.102608 6.836520 26 C 7.141263 7.694920 8.058642 8.378495 8.137101 27 C 8.349520 8.800153 9.030673 9.350241 9.200456 28 C 8.634024 8.990962 8.995850 9.219502 9.150240 29 C 7.788400 8.124767 7.982791 8.086359 8.024977 30 C 6.478113 6.914736 6.868710 6.946226 6.785731 31 C 10.000068 10.285159 10.206741 10.434577 10.433799 32 H 5.545703 6.157778 6.828652 6.428644 5.618133 33 H 5.553927 6.156155 6.029420 4.912710 3.902464 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705902 2.727291 37 H 5.538370 6.341832 7.176462 7.585400 7.140465 38 H 7.186203 7.809644 8.357142 8.746040 8.445469 39 H 9.207707 9.656127 9.958753 10.339601 10.193529 40 H 8.290221 8.542317 8.220225 8.237094 8.247894 41 H 5.938109 6.355319 6.159980 6.095722 5.929695 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670351 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865847 3.587777 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285576 5.975174 4.404369 3.778524 2.422130 28 C 7.450721 6.306157 5.207661 4.267523 2.792413 29 C 6.488369 5.517930 4.955667 3.765173 2.422315 30 C 5.126474 4.131556 3.774700 2.485959 1.400768 31 C 8.831538 7.726781 6.621471 5.705475 4.230377 32 H 6.297640 7.325576 9.051972 9.463357 10.891980 33 H 5.004932 6.456841 8.791462 8.601506 9.775701 34 H 2.958616 3.054628 4.257743 4.665090 6.008812 35 H 4.881453 5.285988 6.701800 6.299233 7.006575 36 H 1.085500 2.132661 4.487574 3.914677 4.948962 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298011 4.843443 2.718701 2.735256 2.162815 39 H 8.230952 6.870044 5.065433 4.654238 3.406310 40 H 6.949539 6.155355 5.899277 4.635135 3.406676 41 H 4.469077 3.733135 4.043003 2.677173 2.147307 42 H 2.751394 4.143581 6.477047 6.201655 7.348369 43 H 3.087500 4.117192 6.093031 6.141304 7.420380 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915386 13.234804 13.615357 12.741336 11.366276 33 H 11.059139 12.181243 12.161587 11.016028 9.766780 34 H 6.927150 8.206816 8.663657 7.961056 6.634007 35 H 8.110475 8.966386 8.854980 7.865260 6.878573 36 H 6.272575 7.336764 7.316358 6.227170 4.935540 37 H 2.908944 4.244451 5.283750 5.315030 4.317040 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874156 3.393466 2.147279 1.083375 42 H 8.614917 9.729825 9.748688 8.658119 7.388860 43 H 8.522253 9.738196 9.983072 9.070067 7.753207 31 32 33 34 35 31 C 0.000000 32 H 15.027819 0.000000 33 H 13.451906 4.168890 0.000000 34 H 10.059784 5.528455 6.130678 0.000000 35 H 9.979580 7.858396 7.020301 4.186048 0.000000 36 H 8.635552 6.863324 4.858877 3.969630 5.129964 37 H 6.626000 9.746442 9.768506 4.952070 7.499001 38 H 4.586305 11.770609 11.274562 6.811195 8.469351 39 H 2.674192 14.048492 13.162296 8.984327 9.874764 40 H 2.674183 13.215468 11.196590 8.583035 8.040627 41 H 4.599892 10.737941 8.881027 6.244690 6.213036 42 H 11.057320 5.194255 2.568147 4.799897 6.247827 43 H 11.345536 4.809566 3.514783 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625637 2.241443 0.000000 39 H 8.337761 4.694554 2.459379 0.000000 40 H 6.546588 6.338048 4.959173 4.301958 0.000000 41 H 4.127688 4.792361 4.296570 4.958214 2.482336 42 H 2.485846 7.482592 8.848818 10.700315 8.921417 43 H 3.241828 6.968928 8.558123 10.611134 9.505029 41 42 43 41 H 0.000000 42 H 6.566513 0.000000 43 H 7.118946 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277565 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3780140513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.chk" B after Tr= -0.000013 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3405 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2042 1750. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 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 -0.000000069 -0.000000161 -0.000001029 2 9 0.000000320 0.000001510 -0.000000001 3 9 0.000000182 0.000001265 0.000001033 4 8 0.000000063 0.000000837 -0.000000792 5 1 0.000000086 0.000001285 -0.000000935 6 7 0.000000354 0.000002549 0.000000133 7 7 0.000000208 0.000001985 -0.000000561 8 7 0.000000204 0.000001534 -0.000000069 9 7 -0.000000151 -0.000000667 -0.000000054 10 7 -0.000000494 -0.000003718 0.000000617 11 6 0.000000287 0.000002475 -0.000000383 12 6 0.000000333 0.000002001 0.000000353 13 6 0.000000150 0.000000966 -0.000000033 14 6 0.000000073 0.000000772 -0.000000209 15 6 0.000000268 0.000000960 0.000000202 16 6 0.000000109 0.000001070 -0.000000150 17 6 -0.000000009 0.000001355 0.000000145 18 6 0.000000241 0.000001175 0.000000883 19 6 0.000000290 0.000001179 0.000001166 20 6 0.000000220 0.000001166 0.000000754 21 6 0.000000069 0.000000243 0.000000066 22 6 -0.000000035 -0.000000218 -0.000000287 23 6 -0.000000169 -0.000000831 -0.000000971 24 6 -0.000000186 -0.000001101 -0.000000417 25 6 -0.000000221 -0.000001633 -0.000000209 26 6 -0.000000312 -0.000002040 -0.000000564 27 6 -0.000000380 -0.000002633 -0.000000392 28 6 -0.000000358 -0.000002731 0.000000213 29 6 -0.000000261 -0.000002304 0.000000576 30 6 -0.000000213 -0.000001764 0.000000422 31 6 -0.000000408 -0.000003229 0.000000590 32 1 0.000000314 0.000002837 -0.000000743 33 1 0.000000342 0.000001876 0.000000779 34 1 0.000000085 0.000000942 -0.000000572 35 1 0.000000244 0.000001124 0.000001117 36 1 0.000000032 0.000000047 0.000000444 37 1 -0.000000232 -0.000001019 -0.000001376 38 1 -0.000000329 -0.000001951 -0.000001054 39 1 -0.000000440 -0.000002889 -0.000000657 40 1 -0.000000272 -0.000002404 0.000001117 41 1 -0.000000161 -0.000001467 0.000000719 42 1 0.000000148 0.000000840 0.000000443 43 1 0.000000078 0.000000770 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000041 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 57 58 59 60 131 DE= 2.73D-11 DEPred=-3.80D-12 R=-7.18D+00 Trust test=-7.18D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00016 0.00186 0.00264 0.00335 0.00817 Eigenvalues --- 0.01172 0.01398 0.01604 0.01670 0.01757 Eigenvalues --- 0.01825 0.01898 0.01930 0.02047 0.02079 Eigenvalues --- 0.02099 0.02149 0.02164 0.02173 0.02195 Eigenvalues --- 0.02206 0.02233 0.02251 0.02304 0.02309 Eigenvalues --- 0.02536 0.02563 0.02583 0.02642 0.02817 Eigenvalues --- 0.03053 0.03313 0.04334 0.05205 0.05719 Eigenvalues --- 0.05767 0.05929 0.06712 0.06754 0.07491 Eigenvalues --- 0.07904 0.08480 0.09155 0.10351 0.12320 Eigenvalues --- 0.13241 0.14183 0.15250 0.15871 0.15940 Eigenvalues --- 0.16004 0.16008 0.16031 0.16098 0.16215 Eigenvalues --- 0.16472 0.17115 0.18204 0.19766 0.20631 Eigenvalues --- 0.21998 0.22117 0.22815 0.23035 0.23798 Eigenvalues --- 0.24046 0.24074 0.24723 0.24857 0.25181 Eigenvalues --- 0.25561 0.26119 0.27759 0.28900 0.29378 Eigenvalues --- 0.29685 0.30444 0.31547 0.32231 0.32600 Eigenvalues --- 0.33274 0.34343 0.34712 0.34811 0.35002 Eigenvalues --- 0.35095 0.35288 0.35360 0.35383 0.35431 Eigenvalues --- 0.35479 0.35663 0.35698 0.35970 0.36084 Eigenvalues --- 0.36389 0.37049 0.39011 0.40155 0.42257 Eigenvalues --- 0.42530 0.43230 0.45549 0.45835 0.46445 Eigenvalues --- 0.46900 0.47104 0.48268 0.49551 0.50232 Eigenvalues --- 0.51114 0.51854 0.52716 0.52968 0.53584 Eigenvalues --- 0.55072 0.56324 0.56938 0.59021 0.61988 Eigenvalues --- 0.64596 0.67733 1.29784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.29037112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20260 0.79740 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 3.29517 -0.00000 0.00000 -0.00000 0.00000 3.29517 R2 3.23909 -0.00000 -0.00000 0.00000 0.00000 3.23909 R3 2.53565 -0.00000 -0.00000 0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 0.00000 2.60634 R7 2.56105 0.00000 -0.00000 0.00000 -0.00000 2.56105 R8 2.49865 0.00000 -0.00000 0.00000 -0.00000 2.49865 R9 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 -0.00000 0.00000 -0.00000 2.49603 R11 2.53406 0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 0.00000 -0.00000 0.00000 2.74943 R13 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0.00000 -0.00000 0.00000 0.00036 D110 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D111 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D112 0.00040 -0.00000 -0.00000 0.00000 0.00000 0.00040 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=-4.743143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645174 5.301630 7.296138 2 9 0 -1.111921 7.922317 3.842342 3 9 0 3.888793 9.620156 3.882894 4 8 0 3.114706 5.624689 4.903609 5 1 0 3.257009 5.387651 3.965564 6 7 0 5.257031 7.456375 0.950434 7 7 0 4.350004 6.052624 2.458229 8 7 0 4.951463 7.088143 3.082311 9 7 0 2.054003 7.542745 8.479278 10 7 0 -0.390197 9.412809 15.447073 11 6 0 4.556500 6.319406 1.181197 12 6 0 5.483754 7.914257 2.169953 13 6 0 4.939326 7.173552 4.534685 14 6 0 3.539425 6.927148 5.063155 15 6 0 2.419406 8.005650 4.927134 16 6 0 1.063410 7.509805 4.594776 17 6 0 0.117124 8.360841 4.154742 18 6 0 0.345882 9.792143 4.256767 19 6 0 1.633589 10.180286 4.202825 20 6 0 2.659027 9.344703 4.365066 21 6 0 3.075013 7.578030 6.296458 22 6 0 2.295505 6.918100 7.364549 23 6 0 1.007677 5.523138 8.871734 24 6 0 1.323215 6.765209 9.351007 25 6 0 0.953174 7.318333 10.667594 26 6 0 0.298460 6.535098 11.627726 27 6 0 -0.050288 7.068913 12.857929 28 6 0 0.258107 8.404368 13.144483 29 6 0 0.915296 9.196471 12.196899 30 6 0 1.258370 8.651940 10.968423 31 6 0 -0.101033 8.962922 14.419934 32 1 0 4.188756 5.671943 0.398435 33 1 0 6.011277 8.818248 2.437756 34 1 0 0.834154 6.458999 4.721743 35 1 0 -0.485320 10.428196 4.556010 36 1 0 3.702295 8.371929 6.689591 37 1 0 0.443051 4.734740 9.347428 38 1 0 0.061321 5.497390 11.420279 39 1 0 -0.556460 6.459330 13.597793 40 1 0 1.151887 10.229543 12.425664 41 1 0 1.766823 9.255961 10.226577 42 1 0 5.325770 8.148574 4.820401 43 1 0 5.584445 6.391695 4.944416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137926 0.000000 3 F 5.944218 5.281234 0.000000 4 O 2.826320 4.926435 4.195810 0.000000 5 H 3.701099 5.052451 4.280197 0.977940 0.000000 6 N 7.612910 7.010263 3.892730 4.855123 4.167819 7 N 5.593341 5.936678 3.869066 2.772899 1.977090 8 N 5.646194 6.167505 2.860295 2.971951 2.557925 9 N 2.567014 5.627461 5.367387 4.193977 5.144441 10 N 9.353196 11.722296 12.332193 11.738775 12.701538 11 C 6.848663 6.463901 4.317401 4.051882 3.210847 12 C 6.916523 6.804402 2.896232 4.281049 3.816589 13 C 4.688406 6.136577 2.741227 2.421635 2.518637 14 C 3.349136 4.910780 2.960974 1.379217 1.911679 15 C 3.677409 3.695130 2.419951 2.480518 2.912064 16 C 3.537209 2.338458 3.597658 2.803009 3.116299 17 C 4.643498 1.341807 3.985632 4.127084 4.328339 18 C 5.575898 2.406904 3.566732 5.045043 5.287628 19 C 5.776678 3.572981 2.345644 4.841309 5.065682 20 C 5.095638 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865351 3.264630 2.399405 3.203740 22 C 1.743728 5.002493 4.686320 2.898315 3.849658 23 C 1.714051 5.961840 7.069293 4.493985 5.398922 24 C 2.543268 6.133040 6.680806 4.928446 5.885595 25 C 3.989069 7.156359 7.742635 6.384682 7.345229 26 C 4.700823 8.032792 9.076921 7.346689 8.293273 27 C 6.077121 9.117903 10.128003 8.681830 9.635301 28 C 6.764177 9.414838 10.021829 9.154167 10.116648 29 C 6.302378 8.690897 8.839902 8.413507 9.367262 30 C 4.985968 7.545306 7.619796 7.027959 7.980613 31 C 8.197730 10.676619 11.286270 10.585142 11.547851 32 H 7.361063 6.709833 5.274449 4.631674 3.697753 33 H 7.418445 7.315429 2.690059 4.966827 4.657165 34 H 2.936795 2.588794 4.475198 2.435173 2.754963 35 H 6.191041 2.679809 4.498764 6.012877 6.305612 36 H 3.745181 5.611207 3.077402 3.329011 4.065036 37 H 2.444229 6.548630 8.099479 5.260920 6.108119 38 H 4.422155 8.042505 9.405260 7.197663 8.111550 39 H 6.774830 9.880166 11.141380 9.474330 10.414935 40 H 7.130196 9.171779 8.991158 9.035411 9.972399 41 H 4.923313 7.129111 6.699082 6.583078 7.508979 42 H 5.270783 6.515494 2.260393 3.356445 3.554324 43 H 4.715580 6.956917 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142409 0.000000 10 N 15.680286 14.229210 13.668384 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412792 12 C 1.322227 2.198675 1.340968 7.190883 14.595578 13 C 3.609402 2.432169 1.454933 4.901144 12.349020 14 C 4.488287 2.864868 2.437931 3.775625 11.377443 15 C 4.916092 3.692832 3.264429 3.600768 10.979211 16 C 5.556126 4.182094 4.193126 4.008955 11.113359 17 C 6.124075 5.111095 5.112797 4.808575 11.352566 18 C 6.364514 5.766432 5.468302 5.080065 11.220902 19 C 5.579164 5.240241 4.671744 5.041966 11.450670 20 C 4.687762 4.163317 3.463059 4.532091 11.494055 21 C 5.775463 4.322553 3.753903 2.410065 9.955293 22 C 7.085284 5.389062 5.041883 1.300433 8.874895 23 C 9.194640 7.251520 7.177750 2.308166 7.766510 24 C 9.301734 7.561721 7.250173 1.377870 6.863496 25 C 10.628520 8.974082 8.577634 2.459860 5.388404 26 C 11.808503 10.036307 9.745789 3.742994 4.831447 27 C 13.042477 11.337953 10.980919 4.881100 3.508996 28 C 13.212977 11.682052 11.180668 5.072649 2.595991 29 C 12.180376 10.794567 10.188788 4.225182 3.509237 30 C 10.852593 9.420087 8.847324 2.838871 4.832701 31 C 14.574154 13.090606 12.553255 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168562 33 H 2.153070 3.226287 2.128831 7.333956 14.511192 34 H 5.897404 4.201171 4.476136 4.096536 11.191815 35 H 7.403141 6.850305 6.548767 5.492359 10.938707 36 H 6.016093 4.868586 4.027530 2.570485 9.722418 37 H 10.054412 8.028833 8.069446 3.351678 7.732031 38 H 11.851189 9.950851 9.796208 4.099237 5.634664 39 H 13.955159 12.179026 11.887303 5.847007 3.488627 40 H 12.498943 11.270508 10.564251 4.858668 3.489125 41 H 10.073077 8.790985 8.116766 2.463866 5.650745 42 H 3.931985 3.305296 2.070163 4.945591 12.132466 43 H 4.146401 2.796416 2.086419 5.126811 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123182 2.682611 1.560804 0.000000 16 C 5.027051 5.057944 3.890939 2.586411 1.481571 17 C 5.719920 5.739299 4.980727 3.820057 2.454232 18 C 6.264849 5.854825 5.294713 4.365452 2.817881 19 C 5.707893 4.908282 4.480902 3.867207 2.423051 20 C 4.784333 3.852763 3.153162 2.665896 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671911 23 C 8.507205 8.406342 6.082082 4.783959 4.869878 24 C 8.797651 8.378421 6.036552 4.829440 4.723450 25 C 10.196741 9.648377 7.315937 6.184776 5.964488 26 C 11.283058 10.873768 8.500382 7.331518 7.180450 27 C 12.574988 12.065366 9.704823 8.582811 8.359089 28 C 12.881904 12.165028 9.877112 8.846304 8.506175 29 C 11.953307 11.092995 8.887887 7.932603 7.518635 30 C 10.588114 9.788316 7.558310 6.561274 6.185698 31 C 14.280930 13.503762 11.239449 10.244347 9.868244 32 H 1.080351 3.137398 4.463938 4.874092 5.393135 33 H 3.152702 1.080370 2.872493 4.071735 4.445093 34 H 5.139145 5.499836 4.171093 2.766626 2.224262 35 H 7.327446 6.902391 6.326132 5.358461 3.800513 36 H 5.940111 4.879569 2.758618 2.181562 2.210479 37 H 9.280030 9.329210 7.023303 5.722690 5.843272 38 H 11.212544 10.991477 8.603247 7.386098 7.349344 39 H 13.428842 13.007557 10.623262 9.478142 9.296623 40 H 12.382188 11.371246 9.270994 8.415028 7.923399 41 H 9.910830 8.973569 6.840968 5.935185 5.483907 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635702 3.734816 4.063347 3.637683 2.650369 22 C 3.088660 4.138805 4.660414 4.590913 3.875235 23 C 4.716177 5.576348 6.321415 6.624160 6.135256 24 C 4.821168 5.567932 6.005730 6.185698 5.770424 25 C 6.076836 6.648536 6.898350 7.102603 6.836517 26 C 7.141260 7.694914 8.058636 8.378491 8.137099 27 C 8.349516 8.800146 9.030665 9.350235 9.200453 28 C 8.634017 8.990952 8.995839 9.219494 9.150236 29 C 7.788392 8.124755 7.982778 8.086349 8.024972 30 C 6.478106 6.914725 6.868698 6.946217 6.785726 31 C 10.000061 10.285148 10.206728 10.434568 10.433795 32 H 5.545701 6.157775 6.828649 6.428641 5.618130 33 H 5.553930 6.156159 6.029425 4.912715 3.902468 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381911 3.705901 2.727291 37 H 5.538369 6.341831 7.176461 7.585400 7.140465 38 H 7.186201 7.809641 8.357139 8.746038 8.445468 39 H 9.207703 9.656121 9.958746 10.339596 10.193527 40 H 8.290212 8.542302 8.220209 8.237083 8.247888 41 H 5.938100 6.355307 6.159967 6.095712 5.929689 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670351 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285576 5.975174 4.404369 3.778524 2.422130 28 C 7.450721 6.306157 5.207661 4.267523 2.792413 29 C 6.488369 5.517930 4.955666 3.765173 2.422315 30 C 5.126474 4.131556 3.774699 2.485959 1.400768 31 C 8.831538 7.726781 6.621471 5.705475 4.230377 32 H 6.297639 7.325575 9.051972 9.463356 10.891979 33 H 5.004934 6.456842 8.791463 8.601508 9.775703 34 H 2.958616 3.054627 4.257742 4.665087 6.008807 35 H 4.881452 5.285986 6.701798 6.299227 7.006565 36 H 1.085500 2.132661 4.487574 3.914678 4.948963 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298011 4.843443 2.718701 2.735256 2.162815 39 H 8.230952 6.870044 5.065433 4.654238 3.406310 40 H 6.949539 6.155355 5.899277 4.635135 3.406676 41 H 4.469077 3.733135 4.043003 2.677173 2.147307 42 H 2.751394 4.143581 6.477047 6.201656 7.348371 43 H 3.087500 4.117193 6.093031 6.141306 7.420383 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915385 13.234803 13.615355 12.741333 11.366274 33 H 11.059140 12.181245 12.161589 11.016031 9.766783 34 H 6.927147 8.206811 8.663651 7.961048 6.634000 35 H 8.110467 8.966375 8.854966 7.865243 6.878558 36 H 6.272576 7.336765 7.316359 6.227172 4.935542 37 H 2.908944 4.244451 5.283749 5.315030 4.317040 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614918 9.729827 9.748691 8.658123 7.388863 43 H 8.522255 9.738199 9.983077 9.070073 7.753212 31 32 33 34 35 31 C 0.000000 32 H 15.027816 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059777 5.528454 6.130681 0.000000 35 H 9.979564 7.858394 7.020306 4.186048 0.000000 36 H 8.635553 6.863323 4.858878 3.969629 5.129963 37 H 6.626000 9.746442 9.768508 4.952069 7.498999 38 H 4.586305 11.770609 11.274564 6.811193 8.469347 39 H 2.674192 14.048491 13.162298 8.984323 9.874755 40 H 2.674183 13.215465 11.196594 8.583027 8.040607 41 H 4.599892 10.737938 8.881030 6.244683 6.213019 42 H 11.057323 5.194255 2.568147 4.799897 6.247827 43 H 11.345542 4.809567 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625637 2.241443 0.000000 39 H 8.337762 4.694554 2.459379 0.000000 40 H 6.546590 6.338048 4.959173 4.301958 0.000000 41 H 4.127691 4.792361 4.296570 4.958214 2.482336 42 H 2.485846 7.482592 8.848818 10.700317 8.921421 43 H 3.241828 6.968927 8.558124 10.611136 9.505036 41 42 43 41 H 0.000000 42 H 6.566517 0.000000 43 H 7.118952 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3781861770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2136 431. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 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 -0.000000149 -0.000000171 -0.000001040 2 9 0.000000453 0.000001513 -0.000000004 3 9 0.000000180 0.000001259 0.000001075 4 8 0.000000039 0.000000853 -0.000000801 5 1 0.000000117 0.000001279 -0.000000918 6 7 0.000000383 0.000002580 0.000000055 7 7 0.000000333 0.000001989 -0.000000544 8 7 0.000000113 0.000001520 -0.000000113 9 7 -0.000000085 -0.000000675 0.000000055 10 7 -0.000000416 -0.000003756 0.000000626 11 6 0.000000310 0.000002382 -0.000000311 12 6 0.000000248 0.000002045 0.000000434 13 6 0.000000144 0.000000984 -0.000000077 14 6 0.000000129 0.000000693 -0.000000219 15 6 0.000000366 0.000001012 0.000000274 16 6 0.000000022 0.000001062 -0.000000139 17 6 -0.000000167 0.000001455 0.000000090 18 6 0.000000270 0.000001119 0.000000856 19 6 0.000000243 0.000001107 0.000001162 20 6 0.000000236 0.000001253 0.000000730 21 6 0.000000061 0.000000257 0.000000055 22 6 -0.000000074 -0.000000230 -0.000000311 23 6 -0.000000186 -0.000000778 -0.000000979 24 6 -0.000000195 -0.000001144 -0.000000438 25 6 -0.000000235 -0.000001623 -0.000000214 26 6 -0.000000335 -0.000002015 -0.000000612 27 6 -0.000000412 -0.000002704 -0.000000410 28 6 -0.000000320 -0.000002778 0.000000148 29 6 -0.000000176 -0.000002264 0.000000538 30 6 -0.000000207 -0.000001806 0.000000409 31 6 -0.000000504 -0.000003140 0.000000722 32 1 0.000000348 0.000002817 -0.000000759 33 1 0.000000313 0.000001906 0.000000772 34 1 0.000000087 0.000000880 -0.000000561 35 1 0.000000255 0.000001122 0.000001086 36 1 0.000000038 0.000000066 0.000000449 37 1 -0.000000226 -0.000001004 -0.000001395 38 1 -0.000000361 -0.000001931 -0.000001060 39 1 -0.000000458 -0.000002881 -0.000000651 40 1 -0.000000240 -0.000002406 0.000001145 41 1 -0.000000150 -0.000001468 0.000000735 42 1 0.000000142 0.000000844 0.000000451 43 1 0.000000070 0.000000779 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003756 RMS 0.000001089 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 0.000000060 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 57 58 59 60 132 DE= -3.91D-11 DEPred=-4.74D-12 R= 8.25D+00 Trust test= 8.25D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 1 1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00013 0.00192 0.00267 0.00337 0.00815 Eigenvalues --- 0.01187 0.01394 0.01601 0.01670 0.01758 Eigenvalues --- 0.01826 0.01900 0.01930 0.02047 0.02077 Eigenvalues --- 0.02099 0.02150 0.02166 0.02173 0.02195 Eigenvalues --- 0.02206 0.02233 0.02251 0.02305 0.02310 Eigenvalues --- 0.02538 0.02563 0.02584 0.02643 0.02814 Eigenvalues --- 0.03059 0.03319 0.04339 0.05209 0.05722 Eigenvalues --- 0.05765 0.05932 0.06711 0.06754 0.07491 Eigenvalues --- 0.07915 0.08493 0.09155 0.10355 0.12321 Eigenvalues --- 0.13245 0.14187 0.15258 0.15871 0.15941 Eigenvalues --- 0.16004 0.16009 0.16031 0.16100 0.16214 Eigenvalues --- 0.16475 0.17129 0.18212 0.19774 0.20639 Eigenvalues --- 0.22003 0.22136 0.22818 0.23029 0.23799 Eigenvalues --- 0.24048 0.24076 0.24731 0.24858 0.25187 Eigenvalues --- 0.25565 0.26124 0.27760 0.28902 0.29385 Eigenvalues --- 0.29694 0.30441 0.31553 0.32231 0.32602 Eigenvalues --- 0.33282 0.34345 0.34715 0.34815 0.35004 Eigenvalues --- 0.35095 0.35288 0.35365 0.35384 0.35432 Eigenvalues --- 0.35481 0.35664 0.35699 0.35970 0.36083 Eigenvalues --- 0.36392 0.37049 0.39016 0.40154 0.42255 Eigenvalues --- 0.42531 0.43227 0.45571 0.45835 0.46445 Eigenvalues --- 0.46937 0.47118 0.48277 0.49552 0.50245 Eigenvalues --- 0.51133 0.51875 0.52747 0.52969 0.53623 Eigenvalues --- 0.55096 0.56416 0.56997 0.59023 0.62079 Eigenvalues --- 0.64598 0.67737 1.29787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.46048005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42702 0.57298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29517 0.00000 -0.00000 0.00000 0.00000 3.29517 R2 3.23909 0.00000 -0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 -0.00000 0.00000 -0.00000 -0.00000 2.53565 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 -0.00000 0.00000 0.00000 2.60634 R7 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 R8 2.49865 0.00000 0.00000 0.00000 0.00000 2.49865 R9 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 -0.00000 -0.00000 0.00000 0.00000 2.53406 R12 2.74943 -0.00000 -0.00000 0.00000 -0.00000 2.74943 R13 2.45746 0.00000 0.00000 0.00000 0.00000 2.45746 R14 2.60380 -0.00000 -0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 -0.00000 -0.00000 2.18836 R16 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R17 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R18 2.86574 -0.00000 -0.00000 0.00000 -0.00000 2.86574 R19 2.05420 0.00000 -0.00000 0.00000 0.00000 2.05420 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 -0.00000 0.00000 -0.00000 -0.00000 2.94949 R22 2.77755 -0.00000 -0.00000 0.00000 0.00000 2.77755 R23 2.79976 0.00000 -0.00000 0.00000 0.00000 2.79976 R24 2.78143 -0.00000 -0.00000 0.00000 0.00000 2.78143 R25 2.98058 0.00000 -0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 0.00000 -0.00000 0.00000 0.00000 2.54472 R27 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R28 2.74587 -0.00000 -0.00000 -0.00000 -0.00000 2.74587 R29 2.54360 -0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R31 2.51841 -0.00000 0.00000 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1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A4 1.79498 0.00000 -0.00000 0.00000 0.00000 1.79498 A5 1.91217 0.00000 0.00000 0.00000 0.00000 1.91217 A6 2.09745 -0.00000 -0.00000 0.00000 0.00000 2.09745 A7 2.27355 -0.00000 0.00000 -0.00000 -0.00000 2.27355 A8 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 A9 1.99861 -0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15959 -0.00000 -0.00000 -0.00000 -0.00000 2.15959 A11 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A12 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14201 0.00000 -0.00000 0.00000 0.00000 2.14201 A15 1.92414 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A16 1.88816 0.00000 0.00000 -0.00000 -0.00000 1.88816 A17 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A18 1.96310 -0.00000 -0.00000 -0.00000 -0.00000 1.96310 A19 1.87329 0.00000 0.00000 0.00000 0.00000 1.87329 A20 1.91045 0.00000 -0.00000 0.00000 -0.00000 1.91045 A21 1.97948 0.00000 0.00000 0.00000 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0.00000 2.11657 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07916 0.00000 -0.00000 0.00000 0.00000 2.07916 A61 2.10661 0.00000 -0.00000 0.00000 0.00000 2.10661 A62 2.10120 -0.00000 0.00000 0.00000 0.00000 2.10120 A63 2.07536 -0.00000 -0.00000 -0.00000 -0.00000 2.07536 A64 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08712 A65 2.10229 0.00000 -0.00000 0.00000 0.00000 2.10229 A66 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A67 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A68 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A69 2.09229 0.00000 -0.00000 0.00000 0.00000 2.09229 A70 2.08733 -0.00000 -0.00000 -0.00000 -0.00000 2.08733 A71 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A72 2.10253 0.00000 -0.00000 0.00000 0.00000 2.10253 A73 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A74 2.07831 -0.00000 0.00000 -0.00000 -0.00000 2.07831 A75 2.09873 -0.00000 -0.00000 -0.00000 -0.00000 2.09873 A76 3.14167 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00863 0.00000 0.00000 -0.00000 -0.00000 0.00863 D2 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13769 D3 -0.00913 -0.00000 -0.00000 0.00000 -0.00000 -0.00913 D4 3.13135 0.00000 0.00000 -0.00000 0.00000 3.13135 D5 -0.89791 0.00000 0.00000 -0.00000 -0.00000 -0.89791 D6 1.64468 -0.00000 0.00000 -0.00000 -0.00000 1.64468 D7 2.86424 0.00000 0.00000 -0.00000 -0.00000 2.86424 D8 -0.00675 0.00000 -0.00000 0.00000 0.00000 -0.00675 D9 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D11 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D12 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 D13 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 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 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D17 3.13420 -0.00000 -0.00000 0.00000 0.00000 3.13420 D18 -3.13702 -0.00000 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0.06279 D54 3.06688 -0.00000 -0.00000 0.00000 0.00000 3.06688 D55 -2.48363 -0.00000 -0.00000 0.00000 0.00000 -2.48363 D56 0.52046 -0.00000 -0.00000 0.00000 0.00000 0.52046 D57 1.23016 -0.00000 -0.00000 0.00000 0.00000 1.23017 D58 -2.04893 -0.00000 -0.00000 0.00000 0.00000 -2.04893 D59 -0.20630 -0.00000 -0.00000 0.00000 0.00000 -0.20630 D60 -2.55839 -0.00000 -0.00000 0.00000 0.00000 -2.55839 D61 2.32198 -0.00000 0.00000 -0.00000 -0.00000 2.32198 D62 -0.03011 -0.00000 -0.00000 -0.00000 -0.00000 -0.03011 D63 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D64 -0.20993 -0.00000 -0.00000 0.00000 -0.00000 -0.20993 D65 -0.02275 -0.00000 0.00000 -0.00000 0.00000 -0.02275 D66 2.91649 0.00000 0.00000 -0.00000 -0.00000 2.91649 D67 -2.83357 0.00000 -0.00000 0.00000 0.00000 -2.83356 D68 0.50843 -0.00000 -0.00000 0.00000 0.00000 0.50843 D69 0.50625 -0.00000 -0.00000 0.00000 0.00000 0.50625 D70 -2.43494 -0.00000 -0.00000 0.00000 0.00000 -2.43494 D71 -0.27051 -0.00000 0.00000 -0.00000 -0.00000 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-3.13529 D90 0.01215 -0.00000 -0.00000 -0.00000 -0.00000 0.01215 D91 0.00500 -0.00000 -0.00000 -0.00000 -0.00000 0.00500 D92 -3.13074 0.00000 -0.00000 -0.00000 -0.00000 -3.13074 D93 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D94 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D96 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D97 -0.00255 -0.00000 0.00000 -0.00000 0.00000 -0.00255 D98 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D99 3.13328 -0.00000 0.00000 0.00000 0.00000 3.13328 D100 -0.00551 -0.00000 0.00000 -0.00000 0.00000 -0.00551 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D103 3.13775 -0.00000 0.00000 0.00000 0.00000 3.13775 D104 -0.00223 0.00000 0.00000 -0.00000 0.00000 -0.00223 D105 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D106 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D108 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D109 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D111 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D112 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.495757D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7437 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7141 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3418 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3792 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3552 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3222 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -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) 1.3779 -DE/DX = 0.0 ! ! R15 R(10,31) 1.158 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0804 -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) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5608 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4698 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4816 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4719 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5773 -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) 1.4531 -DE/DX = 0.0 ! ! R29 R(18,19) 1.346 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3327 -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) 1.4008 -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) 89.0172 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1603 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8328 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8446 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.559 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1748 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.2649 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7008 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.512 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7356 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7523 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2502 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0213 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7279 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2449 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1838 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0987 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4774 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3315 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4609 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.4156 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9279 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.7054 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3176 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8058 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4273 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0311 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5807 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9766 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.698 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3282 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4836 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1825 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8773 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.847 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2716 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.5849 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3359 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9607 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.3972 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0703 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.9903 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.4482 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1249 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4345 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9571 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.8755 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.6941 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1829 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6148 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1985 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7039 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3265 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.9695 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3919 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0838 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5234 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.2705 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6026 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1269 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.6997 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3901 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9094 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.583 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4523 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9645 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.3208 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.8792 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.5954 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9384 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4662 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6737 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0781 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2481 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0044 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0018 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.4944 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7764 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5232 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.413 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.4463 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.233 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.1089 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.3866 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5969 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3167 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4091 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0741 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5505 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2909 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6929 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1631 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5767 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7378 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.002 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.4358 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -170.8069 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 70.1913 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 132.1005 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.7295 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.2723 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3171 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6417 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1033 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7825 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1913 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.0463 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -148.7636 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -169.9743 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.7881 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -27.9292 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.5219 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 167.2405 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.5232 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2916 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.6869 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4341 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9612 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2432 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9426 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.349 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3504 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.4632 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.3996 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.1239 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.739 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.7195 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.4176 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.5974 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.7194 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.3017 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.8203 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.4832 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.3948 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.8199 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.585 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.0397 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7254 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5656 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -12.0284 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3033 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.1027 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3513 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.1309 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.006 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.5118 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.4991 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.1563 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.3524 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.4494 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.4952 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.7469 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.1075 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.6504 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.4508 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.7913 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4731 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8757 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.456 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.1951 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -175.1642 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 4.9106 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 5.1994 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -174.7258 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.6389 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.6961 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.2867 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.3784 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.7037 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2315 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.2231 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.8417 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.1462 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9857 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.5237 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.3157 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0607 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9678 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.7796 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1276 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1232 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9442 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9697 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0371 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0206 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.955 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9117 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645174 5.301630 7.296138 2 9 0 -1.111921 7.922317 3.842342 3 9 0 3.888793 9.620156 3.882894 4 8 0 3.114706 5.624689 4.903609 5 1 0 3.257009 5.387651 3.965564 6 7 0 5.257031 7.456375 0.950434 7 7 0 4.350004 6.052624 2.458229 8 7 0 4.951463 7.088143 3.082311 9 7 0 2.054003 7.542745 8.479278 10 7 0 -0.390197 9.412809 15.447073 11 6 0 4.556500 6.319406 1.181197 12 6 0 5.483754 7.914257 2.169953 13 6 0 4.939326 7.173552 4.534685 14 6 0 3.539425 6.927148 5.063155 15 6 0 2.419406 8.005650 4.927134 16 6 0 1.063410 7.509805 4.594776 17 6 0 0.117124 8.360841 4.154742 18 6 0 0.345882 9.792143 4.256767 19 6 0 1.633589 10.180286 4.202825 20 6 0 2.659027 9.344703 4.365066 21 6 0 3.075013 7.578030 6.296458 22 6 0 2.295505 6.918100 7.364549 23 6 0 1.007677 5.523138 8.871734 24 6 0 1.323215 6.765209 9.351007 25 6 0 0.953174 7.318333 10.667594 26 6 0 0.298460 6.535098 11.627726 27 6 0 -0.050288 7.068913 12.857929 28 6 0 0.258107 8.404368 13.144483 29 6 0 0.915296 9.196471 12.196899 30 6 0 1.258370 8.651940 10.968423 31 6 0 -0.101033 8.962922 14.419934 32 1 0 4.188756 5.671943 0.398435 33 1 0 6.011277 8.818248 2.437756 34 1 0 0.834154 6.458999 4.721743 35 1 0 -0.485320 10.428196 4.556010 36 1 0 3.702295 8.371929 6.689591 37 1 0 0.443051 4.734740 9.347428 38 1 0 0.061321 5.497390 11.420279 39 1 0 -0.556460 6.459330 13.597793 40 1 0 1.151887 10.229543 12.425664 41 1 0 1.766823 9.255961 10.226577 42 1 0 5.325770 8.148574 4.820401 43 1 0 5.584445 6.391695 4.944416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137926 0.000000 3 F 5.944218 5.281234 0.000000 4 O 2.826320 4.926435 4.195810 0.000000 5 H 3.701099 5.052451 4.280197 0.977940 0.000000 6 N 7.612910 7.010263 3.892730 4.855123 4.167819 7 N 5.593341 5.936678 3.869066 2.772899 1.977090 8 N 5.646194 6.167505 2.860295 2.971951 2.557925 9 N 2.567014 5.627461 5.367387 4.193977 5.144441 10 N 9.353196 11.722296 12.332193 11.738775 12.701538 11 C 6.848663 6.463901 4.317401 4.051882 3.210847 12 C 6.916523 6.804402 2.896232 4.281049 3.816589 13 C 4.688406 6.136577 2.741227 2.421635 2.518637 14 C 3.349136 4.910780 2.960974 1.379217 1.911679 15 C 3.677409 3.695130 2.419951 2.480518 2.912064 16 C 3.537209 2.338458 3.597658 2.803009 3.116299 17 C 4.643498 1.341807 3.985632 4.127084 4.328339 18 C 5.575898 2.406904 3.566732 5.045043 5.287628 19 C 5.776678 3.572981 2.345644 4.841309 5.065682 20 C 5.095638 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865351 3.264630 2.399405 3.203740 22 C 1.743728 5.002493 4.686320 2.898315 3.849658 23 C 1.714051 5.961840 7.069293 4.493985 5.398922 24 C 2.543268 6.133040 6.680806 4.928446 5.885595 25 C 3.989069 7.156359 7.742635 6.384682 7.345229 26 C 4.700823 8.032792 9.076921 7.346689 8.293273 27 C 6.077121 9.117903 10.128003 8.681830 9.635301 28 C 6.764177 9.414838 10.021829 9.154167 10.116648 29 C 6.302378 8.690897 8.839902 8.413507 9.367262 30 C 4.985968 7.545306 7.619796 7.027959 7.980613 31 C 8.197730 10.676619 11.286270 10.585142 11.547851 32 H 7.361063 6.709833 5.274449 4.631674 3.697753 33 H 7.418445 7.315429 2.690059 4.966827 4.657165 34 H 2.936795 2.588794 4.475198 2.435173 2.754963 35 H 6.191041 2.679809 4.498764 6.012877 6.305612 36 H 3.745181 5.611207 3.077402 3.329011 4.065036 37 H 2.444229 6.548630 8.099479 5.260920 6.108119 38 H 4.422155 8.042505 9.405260 7.197663 8.111550 39 H 6.774830 9.880166 11.141380 9.474330 10.414935 40 H 7.130196 9.171779 8.991158 9.035411 9.972399 41 H 4.923313 7.129111 6.699082 6.583078 7.508979 42 H 5.270783 6.515494 2.260393 3.356445 3.554324 43 H 4.715580 6.956917 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142409 0.000000 10 N 15.680286 14.229210 13.668384 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412792 12 C 1.322227 2.198675 1.340968 7.190883 14.595578 13 C 3.609402 2.432169 1.454933 4.901144 12.349020 14 C 4.488287 2.864868 2.437931 3.775625 11.377443 15 C 4.916092 3.692832 3.264429 3.600768 10.979211 16 C 5.556126 4.182094 4.193126 4.008955 11.113359 17 C 6.124075 5.111095 5.112797 4.808575 11.352566 18 C 6.364514 5.766432 5.468302 5.080065 11.220902 19 C 5.579164 5.240241 4.671744 5.041966 11.450670 20 C 4.687762 4.163317 3.463059 4.532091 11.494055 21 C 5.775463 4.322553 3.753903 2.410065 9.955293 22 C 7.085284 5.389062 5.041883 1.300433 8.874895 23 C 9.194640 7.251520 7.177750 2.308166 7.766510 24 C 9.301734 7.561721 7.250173 1.377870 6.863496 25 C 10.628520 8.974082 8.577634 2.459860 5.388404 26 C 11.808503 10.036307 9.745789 3.742994 4.831447 27 C 13.042477 11.337953 10.980919 4.881100 3.508996 28 C 13.212977 11.682052 11.180668 5.072649 2.595991 29 C 12.180376 10.794567 10.188788 4.225182 3.509237 30 C 10.852593 9.420087 8.847324 2.838871 4.832701 31 C 14.574154 13.090606 12.553255 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168562 33 H 2.153070 3.226287 2.128831 7.333956 14.511192 34 H 5.897404 4.201171 4.476136 4.096536 11.191815 35 H 7.403141 6.850305 6.548767 5.492359 10.938707 36 H 6.016093 4.868586 4.027530 2.570485 9.722418 37 H 10.054412 8.028833 8.069446 3.351678 7.732031 38 H 11.851189 9.950851 9.796208 4.099237 5.634664 39 H 13.955159 12.179026 11.887303 5.847007 3.488627 40 H 12.498943 11.270508 10.564251 4.858668 3.489125 41 H 10.073077 8.790985 8.116766 2.463866 5.650745 42 H 3.931985 3.305296 2.070163 4.945591 12.132466 43 H 4.146401 2.796416 2.086419 5.126811 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123182 2.682611 1.560804 0.000000 16 C 5.027051 5.057944 3.890939 2.586411 1.481571 17 C 5.719920 5.739299 4.980727 3.820057 2.454232 18 C 6.264849 5.854825 5.294713 4.365452 2.817881 19 C 5.707893 4.908282 4.480902 3.867207 2.423051 20 C 4.784333 3.852763 3.153162 2.665896 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671911 23 C 8.507205 8.406342 6.082082 4.783959 4.869878 24 C 8.797651 8.378421 6.036552 4.829440 4.723450 25 C 10.196741 9.648377 7.315937 6.184776 5.964488 26 C 11.283058 10.873768 8.500382 7.331518 7.180450 27 C 12.574988 12.065366 9.704823 8.582811 8.359089 28 C 12.881904 12.165028 9.877112 8.846304 8.506175 29 C 11.953307 11.092995 8.887887 7.932603 7.518635 30 C 10.588114 9.788316 7.558310 6.561274 6.185698 31 C 14.280930 13.503762 11.239449 10.244347 9.868244 32 H 1.080351 3.137398 4.463938 4.874092 5.393135 33 H 3.152702 1.080370 2.872493 4.071735 4.445093 34 H 5.139145 5.499836 4.171093 2.766626 2.224262 35 H 7.327446 6.902391 6.326132 5.358461 3.800513 36 H 5.940111 4.879569 2.758618 2.181562 2.210479 37 H 9.280030 9.329210 7.023303 5.722690 5.843272 38 H 11.212544 10.991477 8.603247 7.386098 7.349344 39 H 13.428842 13.007557 10.623262 9.478142 9.296623 40 H 12.382188 11.371246 9.270994 8.415028 7.923399 41 H 9.910830 8.973569 6.840968 5.935185 5.483907 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635702 3.734816 4.063347 3.637683 2.650369 22 C 3.088660 4.138805 4.660414 4.590913 3.875235 23 C 4.716177 5.576348 6.321415 6.624160 6.135256 24 C 4.821168 5.567932 6.005730 6.185698 5.770424 25 C 6.076836 6.648536 6.898350 7.102603 6.836517 26 C 7.141260 7.694914 8.058636 8.378491 8.137099 27 C 8.349516 8.800146 9.030665 9.350235 9.200453 28 C 8.634017 8.990952 8.995839 9.219494 9.150236 29 C 7.788392 8.124755 7.982778 8.086349 8.024972 30 C 6.478106 6.914725 6.868698 6.946217 6.785726 31 C 10.000061 10.285148 10.206728 10.434568 10.433795 32 H 5.545701 6.157775 6.828649 6.428641 5.618130 33 H 5.553930 6.156159 6.029425 4.912715 3.902468 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381911 3.705901 2.727291 37 H 5.538369 6.341831 7.176461 7.585400 7.140465 38 H 7.186201 7.809641 8.357139 8.746038 8.445468 39 H 9.207703 9.656121 9.958746 10.339596 10.193527 40 H 8.290212 8.542302 8.220209 8.237083 8.247888 41 H 5.938100 6.355307 6.159967 6.095712 5.929689 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670351 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285576 5.975174 4.404369 3.778524 2.422130 28 C 7.450721 6.306157 5.207661 4.267523 2.792413 29 C 6.488369 5.517930 4.955666 3.765173 2.422315 30 C 5.126474 4.131556 3.774699 2.485959 1.400768 31 C 8.831538 7.726781 6.621471 5.705475 4.230377 32 H 6.297639 7.325575 9.051972 9.463356 10.891979 33 H 5.004934 6.456842 8.791463 8.601508 9.775703 34 H 2.958616 3.054627 4.257742 4.665087 6.008807 35 H 4.881452 5.285986 6.701798 6.299227 7.006565 36 H 1.085500 2.132661 4.487574 3.914678 4.948963 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298011 4.843443 2.718701 2.735256 2.162815 39 H 8.230952 6.870044 5.065433 4.654238 3.406310 40 H 6.949539 6.155355 5.899277 4.635135 3.406676 41 H 4.469077 3.733135 4.043003 2.677173 2.147307 42 H 2.751394 4.143581 6.477047 6.201656 7.348371 43 H 3.087500 4.117193 6.093031 6.141306 7.420383 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915385 13.234803 13.615355 12.741333 11.366274 33 H 11.059140 12.181245 12.161589 11.016031 9.766783 34 H 6.927147 8.206811 8.663651 7.961048 6.634000 35 H 8.110467 8.966375 8.854966 7.865243 6.878558 36 H 6.272576 7.336765 7.316359 6.227172 4.935542 37 H 2.908944 4.244451 5.283749 5.315030 4.317040 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614918 9.729827 9.748691 8.658123 7.388863 43 H 8.522255 9.738199 9.983077 9.070073 7.753212 31 32 33 34 35 31 C 0.000000 32 H 15.027816 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059777 5.528454 6.130681 0.000000 35 H 9.979564 7.858394 7.020306 4.186048 0.000000 36 H 8.635553 6.863323 4.858878 3.969629 5.129963 37 H 6.626000 9.746442 9.768508 4.952069 7.498999 38 H 4.586305 11.770609 11.274564 6.811193 8.469347 39 H 2.674192 14.048491 13.162298 8.984323 9.874755 40 H 2.674183 13.215465 11.196594 8.583027 8.040607 41 H 4.599892 10.737938 8.881030 6.244683 6.213019 42 H 11.057323 5.194255 2.568147 4.799897 6.247827 43 H 11.345542 4.809567 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625637 2.241443 0.000000 39 H 8.337762 4.694554 2.459379 0.000000 40 H 6.546590 6.338048 4.959173 4.301958 0.000000 41 H 4.127691 4.792361 4.296570 4.958214 2.482336 42 H 2.485846 7.482592 8.848818 10.700317 8.921421 43 H 3.241828 6.968927 8.558124 10.611136 9.505036 41 42 43 41 H 0.000000 42 H 6.566517 0.000000 43 H 7.118952 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637768 0.0619005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97205 -25.28320 -25.27259 -19.67283 -14.86778 Alpha occ. eigenvalues -- -14.80785 -14.77795 -14.77416 -14.76560 -10.66239 Alpha occ. eigenvalues -- -10.66006 -10.64817 -10.63911 -10.62922 -10.61983 Alpha occ. eigenvalues -- -10.61121 -10.61045 -10.60732 -10.60151 -10.60113 Alpha occ. eigenvalues -- -10.60044 -10.59152 -10.58924 -10.58593 -10.57900 Alpha occ. eigenvalues -- -10.57821 -10.57740 -10.57117 -10.56715 -10.54474 Alpha occ. eigenvalues -- -8.31744 -6.23711 -6.23481 -6.23298 -1.37973 Alpha occ. eigenvalues -- -1.37193 -1.21873 -1.19232 -1.09380 -1.02859 Alpha occ. eigenvalues -- -1.02516 -1.01289 -0.98544 -0.96434 -0.95081 Alpha occ. eigenvalues -- -0.90819 -0.90522 -0.86464 -0.86140 -0.85403 Alpha occ. eigenvalues -- -0.84554 -0.81333 -0.74902 -0.73335 -0.72799 Alpha occ. eigenvalues -- -0.71559 -0.70897 -0.70685 -0.69438 -0.66299 Alpha occ. eigenvalues -- -0.65023 -0.64020 -0.63926 -0.63531 -0.61711 Alpha occ. eigenvalues -- -0.61397 -0.59745 -0.59421 -0.57634 -0.56885 Alpha occ. eigenvalues -- -0.56732 -0.56300 -0.54935 -0.53867 -0.53568 Alpha occ. eigenvalues -- -0.53106 -0.52163 -0.51339 -0.50840 -0.50760 Alpha occ. eigenvalues -- -0.50420 -0.49141 -0.49075 -0.47882 -0.47784 Alpha occ. eigenvalues -- -0.47188 -0.46387 -0.45410 -0.44753 -0.44533 Alpha occ. eigenvalues -- -0.44012 -0.43136 -0.42231 -0.42083 -0.40288 Alpha occ. eigenvalues -- -0.40112 -0.39192 -0.36726 -0.36358 -0.35766 Alpha occ. eigenvalues -- -0.35587 -0.34699 -0.33970 -0.33245 -0.32614 Alpha occ. eigenvalues -- -0.30814 -0.28498 -0.26770 Alpha virt. eigenvalues -- -0.06695 -0.03397 0.00150 0.01927 0.03727 Alpha virt. eigenvalues -- 0.04799 0.06537 0.07767 0.07819 0.08707 Alpha virt. eigenvalues -- 0.09746 0.11452 0.12907 0.14233 0.14956 Alpha virt. eigenvalues -- 0.15247 0.15900 0.16710 0.17504 0.17976 Alpha virt. eigenvalues -- 0.18376 0.19179 0.19466 0.20381 0.20691 Alpha virt. eigenvalues -- 0.20773 0.21753 0.22495 0.23073 0.23478 Alpha virt. eigenvalues -- 0.24103 0.24447 0.24957 0.25647 0.27243 Alpha virt. eigenvalues -- 0.28048 0.28621 0.29219 0.29430 0.29782 Alpha virt. eigenvalues -- 0.31281 0.32080 0.33419 0.34302 0.34432 Alpha virt. eigenvalues -- 0.36248 0.36755 0.37060 0.38925 0.39635 Alpha virt. eigenvalues -- 0.40105 0.40905 0.42205 0.43515 0.44256 Alpha virt. eigenvalues -- 0.44920 0.47066 0.47713 0.49800 0.51072 Alpha virt. eigenvalues -- 0.51647 0.52763 0.53922 0.54108 0.54264 Alpha virt. eigenvalues -- 0.55248 0.55875 0.56176 0.56753 0.57353 Alpha virt. eigenvalues -- 0.58041 0.58117 0.58598 0.59190 0.59385 Alpha virt. eigenvalues -- 0.60111 0.60413 0.60741 0.61547 0.61985 Alpha virt. eigenvalues -- 0.62493 0.62788 0.63245 0.63767 0.63964 Alpha virt. eigenvalues -- 0.64698 0.64811 0.65031 0.66478 0.66795 Alpha virt. eigenvalues -- 0.67621 0.68082 0.69480 0.69732 0.69810 Alpha virt. eigenvalues -- 0.70107 0.70577 0.71159 0.71755 0.72483 Alpha virt. eigenvalues -- 0.72874 0.73758 0.74771 0.75233 0.75605 Alpha virt. eigenvalues -- 0.77076 0.77356 0.78529 0.78902 0.80363 Alpha virt. eigenvalues -- 0.80952 0.81194 0.82166 0.82619 0.82977 Alpha virt. eigenvalues -- 0.83464 0.84022 0.84404 0.84691 0.86594 Alpha virt. eigenvalues -- 0.87127 0.87380 0.87597 0.88202 0.88909 Alpha virt. eigenvalues -- 0.89167 0.89364 0.89982 0.90506 0.90783 Alpha virt. eigenvalues -- 0.91190 0.91531 0.92068 0.92945 0.93517 Alpha virt. eigenvalues -- 0.94228 0.95459 0.95610 0.96182 0.97377 Alpha virt. eigenvalues -- 0.97812 0.98177 0.99157 1.00411 1.01346 Alpha virt. eigenvalues -- 1.02336 1.03046 1.03777 1.04590 1.05162 Alpha virt. eigenvalues -- 1.05780 1.07092 1.07536 1.08701 1.09140 Alpha virt. eigenvalues -- 1.11634 1.13882 1.14573 1.15428 1.15843 Alpha virt. eigenvalues -- 1.18006 1.18828 1.19059 1.20896 1.21917 Alpha virt. eigenvalues -- 1.23624 1.24007 1.25271 1.26717 1.27666 Alpha virt. eigenvalues -- 1.28482 1.29181 1.30055 1.30840 1.32176 Alpha virt. eigenvalues -- 1.33339 1.34402 1.35958 1.36876 1.37390 Alpha virt. eigenvalues -- 1.38484 1.38763 1.39595 1.40177 1.41080 Alpha virt. eigenvalues -- 1.42144 1.43028 1.43512 1.43734 1.44171 Alpha virt. eigenvalues -- 1.44467 1.45548 1.46883 1.47363 1.48063 Alpha virt. eigenvalues -- 1.48659 1.49321 1.49762 1.51263 1.52612 Alpha virt. eigenvalues -- 1.52862 1.53890 1.55730 1.56465 1.56827 Alpha virt. eigenvalues -- 1.57271 1.57511 1.58000 1.58524 1.60407 Alpha virt. eigenvalues -- 1.62715 1.65300 1.66603 1.69060 1.69866 Alpha virt. eigenvalues -- 1.70448 1.71099 1.71859 1.75099 1.75940 Alpha virt. eigenvalues -- 1.76579 1.77587 1.78995 1.79663 1.81529 Alpha virt. eigenvalues -- 1.82072 1.82642 1.84191 1.84708 1.84845 Alpha virt. eigenvalues -- 1.86050 1.86124 1.86966 1.87461 1.89398 Alpha virt. eigenvalues -- 1.90642 1.91279 1.91536 1.92228 1.93672 Alpha virt. eigenvalues -- 1.94092 1.95816 1.96012 1.96790 1.97108 Alpha virt. eigenvalues -- 1.98063 1.98194 1.98877 2.00124 2.00815 Alpha virt. eigenvalues -- 2.00938 2.01497 2.01801 2.02430 2.03768 Alpha virt. eigenvalues -- 2.04648 2.05150 2.05614 2.06115 2.07180 Alpha virt. eigenvalues -- 2.08164 2.09355 2.10329 2.10631 2.12000 Alpha virt. eigenvalues -- 2.13307 2.14614 2.14976 2.15806 2.15973 Alpha virt. eigenvalues -- 2.18279 2.19012 2.19589 2.21064 2.22153 Alpha virt. eigenvalues -- 2.22858 2.23242 2.24310 2.26555 2.27358 Alpha virt. eigenvalues -- 2.28478 2.29577 2.30672 2.30854 2.31560 Alpha virt. eigenvalues -- 2.32121 2.32661 2.33780 2.33907 2.35498 Alpha virt. eigenvalues -- 2.37286 2.38231 2.39178 2.40466 2.41232 Alpha virt. eigenvalues -- 2.41927 2.42041 2.42778 2.43564 2.44166 Alpha virt. eigenvalues -- 2.45199 2.46662 2.47307 2.47639 2.49332 Alpha virt. eigenvalues -- 2.50132 2.50886 2.51374 2.51889 2.52534 Alpha virt. eigenvalues -- 2.53020 2.55320 2.55945 2.56448 2.58600 Alpha virt. eigenvalues -- 2.58723 2.59944 2.60686 2.60970 2.61524 Alpha virt. eigenvalues -- 2.61988 2.63540 2.64288 2.64372 2.64953 Alpha virt. eigenvalues -- 2.65898 2.66293 2.66848 2.68831 2.69268 Alpha virt. eigenvalues -- 2.69584 2.70432 2.71377 2.72588 2.75037 Alpha virt. eigenvalues -- 2.75480 2.77334 2.78482 2.79198 2.80736 Alpha virt. eigenvalues -- 2.82071 2.84611 2.85495 2.85696 2.86568 Alpha virt. eigenvalues -- 2.87407 2.88734 2.90825 2.91280 2.93304 Alpha virt. eigenvalues -- 2.95886 2.97096 2.98086 3.03055 3.05044 Alpha virt. eigenvalues -- 3.05567 3.06176 3.06301 3.09721 3.12350 Alpha virt. eigenvalues -- 3.12943 3.16814 3.18372 3.19721 3.20207 Alpha virt. eigenvalues -- 3.24155 3.26228 3.26493 3.29617 3.35539 Alpha virt. eigenvalues -- 3.39135 3.39655 3.41688 3.45144 3.46835 Alpha virt. eigenvalues -- 3.49612 3.51001 3.52676 3.57043 3.58790 Alpha virt. eigenvalues -- 3.78178 3.82726 4.00789 4.03475 4.06172 Alpha virt. eigenvalues -- 4.06802 4.08870 4.12828 4.13978 4.16532 Alpha virt. eigenvalues -- 4.16801 4.18619 4.20240 4.23226 4.28984 Alpha virt. eigenvalues -- 4.31871 4.37025 4.38617 4.40890 4.43654 Alpha virt. eigenvalues -- 4.43973 4.44995 4.47910 4.55468 4.64667 Alpha virt. eigenvalues -- 4.70663 4.72916 4.78887 4.91523 5.14602 Alpha virt. eigenvalues -- 5.44652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274641 -0.000010 0.000000 0.005682 -0.000185 0.000000 2 F -0.000010 9.102958 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118136 0.000015 0.000009 -0.000199 4 O 0.005682 -0.000000 0.000015 8.205083 0.290452 -0.000014 5 H -0.000185 0.000000 0.000009 0.290452 0.313774 0.000237 6 N 0.000000 0.000000 -0.000199 -0.000014 0.000237 6.766308 7 N 0.000018 -0.000000 -0.000057 -0.020863 0.049724 -0.069246 8 N -0.000009 0.000000 -0.005203 -0.003089 -0.005376 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0.000000 25 C -0.006164 -0.033999 0.002508 0.002695 -0.039221 0.000000 26 C 0.002602 0.373335 -0.025362 0.000519 0.004239 -0.000000 27 C 0.000130 -0.029776 0.379393 0.003622 0.000496 -0.000000 28 C -0.000000 0.003322 -0.039694 -0.040502 0.003478 0.000000 29 C 0.000003 0.000548 0.003554 0.379937 -0.032855 -0.000000 30 C -0.000199 0.004329 0.000575 -0.025639 0.378310 -0.000000 31 C 0.000000 -0.000194 -0.004592 -0.004718 -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 0.001143 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 0.001378 37 H 0.460524 0.001672 -0.000000 0.000000 -0.000007 0.000000 38 H 0.001672 0.533844 -0.003957 0.000015 -0.000123 0.000000 39 H -0.000000 -0.003957 0.514067 -0.000123 0.000014 0.000000 40 H 0.000000 0.000015 -0.000123 0.515703 -0.003951 -0.000000 41 H 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-0.093869 14 C 0.297222 15 C -0.134957 16 C -0.134965 17 C 0.323487 18 C -0.175728 19 C -0.135020 20 C 0.337227 21 C -0.154968 22 C 0.085806 23 C -0.390965 24 C 0.249214 25 C 0.065308 26 C -0.155471 27 C -0.112823 28 C 0.039702 29 C -0.106691 30 C -0.148656 31 C 0.260579 32 H 0.178640 33 H 0.202889 34 H 0.175158 35 H 0.175414 36 H 0.211044 37 H 0.205056 38 H 0.156973 39 H 0.173229 40 H 0.172067 41 H 0.165054 42 H 0.189281 43 H 0.203590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.342859 2 F -0.301666 3 F -0.290109 4 O -0.207079 6 N -0.527226 7 N -0.337535 8 N -0.282849 9 N -0.504265 10 N -0.520070 11 C 0.399002 12 C 0.487641 13 C 0.299002 14 C 0.297222 15 C -0.134957 16 C 0.040193 17 C 0.323487 18 C -0.000314 19 C -0.135020 20 C 0.337227 21 C 0.056076 22 C 0.085806 23 C -0.185909 24 C 0.249214 25 C 0.065308 26 C 0.001502 27 C 0.060406 28 C 0.039702 29 C 0.065377 30 C 0.016398 31 C 0.260579 Electronic spatial extent (au): = 99975.7974 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3041 Y= -5.1368 Z= -2.6495 Tot= 6.6575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.4560 YY= -250.7417 ZZ= -295.3831 XY= 26.0839 XZ= 33.1729 YZ= -70.8445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.7376 YY= -16.5481 ZZ= -61.1895 XY= 26.0839 XZ= 33.1729 YZ= -70.8445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -944.6123 YYY= -4851.5081 ZZZ= -6279.9204 XYY= -163.3491 XXY= -1167.1275 XXZ= -1064.2142 XZZ= -125.9988 YZZ= -2954.7710 YYZ= -2119.3997 XYZ= 309.5401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7299.5240 YYYY= -71791.5403 ZZZZ= -116835.1075 XXXY= -6715.7247 XXXZ= -3800.0912 YYYX= -6502.3511 YYYZ= -37745.6337 ZZZX= -2406.6197 ZZZY= -58676.8503 XXYY= -10418.2269 XXZZ= -12096.8473 YYZZ= -39433.1789 XXYZ= -8044.7518 YYXZ= 1152.3398 ZZXY= -74.3457 N-N= 2.866378186177D+03 E-N=-9.838319281783D+03 KE= 1.742171316840D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM062X\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\01-Apr-2023\0\\# m062x/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,1.645174 2253,5.3016296178,7.2961378499\F,-1.1119208992,7.922317324,3.842342340 1\F,3.8887926135,9.6201560452,3.8828938557\O,3.1147062921,5.6246892972 ,4.9036088082\H,3.2570086642,5.3876510418,3.9655635023\N,5.2570310556, 7.4563753327,0.9504338932\N,4.3500039678,6.0526238339,2.4582290329\N,4 .9514625355,7.088143111,3.0823112902\N,2.054002513,7.5427451694,8.4792 781287\N,-0.3901968566,9.4128088531,15.4470730868\C,4.5564995486,6.319 4059741,1.1811969303\C,5.4837541554,7.9142567203,2.1699527107\C,4.9393 259111,7.1735515103,4.5346848365\C,3.5394250406,6.9271479525,5.0631545 331\C,2.4194062154,8.0056499303,4.927134223\C,1.0634096704,7.509804935 7,4.5947755672\C,0.1171237635,8.3608405232,4.1547420274\C,0.3458822058 ,9.7921429242,4.2567672158\C,1.6335887679,10.1802863697,4.2028254934\C ,2.6590270669,9.344702745,4.365065675\C,3.0750134208,7.5780299585,6.29 64579765\C,2.2955046336,6.9181003678,7.3645491316\C,1.0076772381,5.523 137854,8.8717337717\C,1.3232150411,6.7652090198,9.3510072687\C,0.95317 38347,7.3183326948,10.6675935442\C,0.2984601858,6.53509833,11.62772587 48\C,-0.0502883215,7.0689128488,12.8579288294\C,0.2581070515,8.4043684 851,13.1444829342\C,0.915295613,9.1964707724,12.196898632\C,1.25836953 92,8.6519404622,10.9684225537\C,-0.1010334037,8.9629216439,14.41993425 19\H,4.1887559944,5.6719432781,0.3984352272\H,6.0112765438,8.818248372 4,2.4377561836\H,0.8341538226,6.4589991366,4.7217429054\H,-0.485320076 5,10.4281956338,4.5560104667\H,3.7022945136,8.3719287956,6.6895911027\ H,0.443050999,4.7347396377,9.3474276778\H,0.0613210476,5.497390356,11. 4202790488\H,-0.556460107,6.4593297627,13.5977926938\H,1.1518873906,10 .2295429002,12.425663798\H,1.7668230885,9.2559612225,10.2265766763\H,5 .3257700629,8.1485738421,4.8204010513\H,5.5844454311,6.3916954137,4.94 44163993\\Version=ES64L-G16RevA.03\HF=-1754.2236481\RMSD=7.737e-09\RMS F=1.089e-06\Dipole=1.2999166,-2.020956,-1.0423852\Quadrupole=57.796010 6,-12.3031146,-45.4928961,19.3927585,24.6632231,-52.6711341\PG=C01 [X( C21H13F2N5O1S1)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 23 hours 33 minutes 21.1 seconds. Elapsed time: 0 days 5 hours 53 minutes 47.6 seconds. File lengths (MBytes): RWF= 348 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 1 21:58:11 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-11124.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,1.6451742253,5.3016296178,7.2961378499 F,0,-1.1119208992,7.922317324,3.8423423401 F,0,3.8887926135,9.6201560452,3.8828938557 O,0,3.1147062921,5.6246892972,4.9036088082 H,0,3.2570086642,5.3876510418,3.9655635023 N,0,5.2570310556,7.4563753327,0.9504338932 N,0,4.3500039678,6.0526238339,2.4582290329 N,0,4.9514625355,7.088143111,3.0823112902 N,0,2.054002513,7.5427451694,8.4792781287 N,0,-0.3901968566,9.4128088531,15.4470730868 C,0,4.5564995486,6.3194059741,1.1811969303 C,0,5.4837541554,7.9142567203,2.1699527107 C,0,4.9393259111,7.1735515103,4.5346848365 C,0,3.5394250406,6.9271479525,5.0631545331 C,0,2.4194062154,8.0056499303,4.927134223 C,0,1.0634096704,7.5098049357,4.5947755672 C,0,0.1171237635,8.3608405232,4.1547420274 C,0,0.3458822058,9.7921429242,4.2567672158 C,0,1.6335887679,10.1802863697,4.2028254934 C,0,2.6590270669,9.344702745,4.365065675 C,0,3.0750134208,7.5780299585,6.2964579765 C,0,2.2955046336,6.9181003678,7.3645491316 C,0,1.0076772381,5.523137854,8.8717337717 C,0,1.3232150411,6.7652090198,9.3510072687 C,0,0.9531738347,7.3183326948,10.6675935442 C,0,0.2984601858,6.53509833,11.6277258748 C,0,-0.0502883215,7.0689128488,12.8579288294 C,0,0.2581070515,8.4043684851,13.1444829342 C,0,0.915295613,9.1964707724,12.196898632 C,0,1.2583695392,8.6519404622,10.9684225537 C,0,-0.1010334037,8.9629216439,14.4199342519 H,0,4.1887559944,5.6719432781,0.3984352272 H,0,6.0112765438,8.8182483724,2.4377561836 H,0,0.8341538226,6.4589991366,4.7217429054 H,0,-0.4853200765,10.4281956338,4.5560104667 H,0,3.7022945136,8.3719287956,6.6895911027 H,0,0.443050999,4.7347396377,9.3474276778 H,0,0.0613210476,5.497390356,11.4202790488 H,0,-0.556460107,6.4593297627,13.5977926938 H,0,1.1518873906,10.2295429002,12.425663798 H,0,1.7668230885,9.2559612225,10.2265766763 H,0,5.3257700629,8.1485738421,4.8204010513 H,0,5.5844454311,6.3916954137,4.9444163993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7437 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7141 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3418 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3493 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9779 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.3792 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3222 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3504 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3208 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.341 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4549 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3004 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3779 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.158 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0804 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5165 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.087 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5608 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4698 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4816 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.4719 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.5773 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3466 calculate D2E/DX2 analytically ! ! R27 R(16,34) 1.083 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4531 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.346 calculate D2E/DX2 analytically ! ! R30 R(18,35) 1.0886 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3327 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.4778 calculate D2E/DX2 analytically ! ! R33 R(21,36) 1.0855 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.3682 calculate D2E/DX2 analytically ! ! R35 R(23,37) 1.0801 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.4752 calculate D2E/DX2 analytically ! ! R37 R(25,26) 1.4014 calculate D2E/DX2 analytically ! ! R38 R(25,30) 1.4008 calculate D2E/DX2 analytically ! ! R39 R(26,27) 1.3856 calculate D2E/DX2 analytically ! ! R40 R(26,38) 1.0845 calculate D2E/DX2 analytically ! ! R41 R(27,28) 1.4002 calculate D2E/DX2 analytically ! ! R42 R(27,39) 1.0841 calculate D2E/DX2 analytically ! ! R43 R(28,29) 1.399 calculate D2E/DX2 analytically ! ! R44 R(28,31) 1.438 calculate D2E/DX2 analytically ! ! R45 R(29,30) 1.3869 calculate D2E/DX2 analytically ! ! R46 R(29,40) 1.0842 calculate D2E/DX2 analytically ! ! R47 R(30,41) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0172 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 107.1603 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8328 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.8446 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.559 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.1748 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 130.2649 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.7008 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.512 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.7356 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7523 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2502 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0213 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7279 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.2449 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 108.1838 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.0987 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 112.4774 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.3315 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4609 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 113.4156 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 114.9279 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 114.7054 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 121.3176 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 120.8058 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 116.4273 calculate D2E/DX2 analytically ! ! A27 A(14,15,20) 123.0311 calculate D2E/DX2 analytically ! ! A28 A(16,15,20) 111.5807 calculate D2E/DX2 analytically ! ! A29 A(16,15,21) 118.9766 calculate D2E/DX2 analytically ! ! A30 A(20,15,21) 120.698 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.3282 calculate D2E/DX2 analytically ! ! A32 A(15,16,34) 119.4836 calculate D2E/DX2 analytically ! ! A33 A(17,16,34) 120.1825 calculate D2E/DX2 analytically ! ! A34 A(2,17,16) 120.8773 calculate D2E/DX2 analytically ! ! A35 A(2,17,18) 118.847 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 119.2716 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 115.5849 calculate D2E/DX2 analytically ! ! A38 A(17,18,35) 118.3359 calculate D2E/DX2 analytically ! ! A39 A(19,18,35) 124.9607 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 123.3972 calculate D2E/DX2 analytically ! ! A41 A(3,20,15) 118.0703 calculate D2E/DX2 analytically ! ! A42 A(3,20,19) 121.9903 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 119.4482 calculate D2E/DX2 analytically ! ! A44 A(14,21,22) 125.1249 calculate D2E/DX2 analytically ! ! A45 A(14,21,36) 116.4345 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 121.9571 calculate D2E/DX2 analytically ! ! A47 A(15,21,36) 110.8755 calculate D2E/DX2 analytically ! ! A48 A(22,21,36) 111.6941 calculate D2E/DX2 analytically ! ! A49 A(1,22,9) 114.1829 calculate D2E/DX2 analytically ! ! A50 A(1,22,21) 125.6148 calculate D2E/DX2 analytically ! ! A51 A(9,22,21) 120.1985 calculate D2E/DX2 analytically ! ! A52 A(1,23,24) 110.7039 calculate D2E/DX2 analytically ! ! A53 A(1,23,37) 120.3265 calculate D2E/DX2 analytically ! ! A54 A(24,23,37) 128.9695 calculate D2E/DX2 analytically ! ! A55 A(9,24,23) 114.3919 calculate D2E/DX2 analytically ! ! A56 A(9,24,25) 119.0838 calculate D2E/DX2 analytically ! ! A57 A(23,24,25) 126.5234 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 121.2705 calculate D2E/DX2 analytically ! ! A59 A(24,25,30) 119.6026 calculate D2E/DX2 analytically ! ! A60 A(26,25,30) 119.1269 calculate D2E/DX2 analytically ! ! A61 A(25,26,27) 120.6997 calculate D2E/DX2 analytically ! ! A62 A(25,26,38) 120.3901 calculate D2E/DX2 analytically ! ! A63 A(27,26,38) 118.9094 calculate D2E/DX2 analytically ! ! A64 A(26,27,28) 119.583 calculate D2E/DX2 analytically ! ! A65 A(26,27,39) 120.4523 calculate D2E/DX2 analytically ! ! A66 A(28,27,39) 119.9645 calculate D2E/DX2 analytically ! ! A67 A(27,28,29) 120.3208 calculate D2E/DX2 analytically ! ! A68 A(27,28,31) 119.8 calculate D2E/DX2 analytically ! ! A69 A(29,28,31) 119.8792 calculate D2E/DX2 analytically ! ! A70 A(28,29,30) 119.5954 calculate D2E/DX2 analytically ! ! A71 A(28,29,40) 119.9384 calculate D2E/DX2 analytically ! ! A72 A(30,29,40) 120.4662 calculate D2E/DX2 analytically ! ! A73 A(25,30,29) 120.6737 calculate D2E/DX2 analytically ! ! A74 A(25,30,41) 119.0781 calculate D2E/DX2 analytically ! ! A75 A(29,30,41) 120.2481 calculate D2E/DX2 analytically ! ! A76 L(10,31,28,39,-1) 180.0044 calculate D2E/DX2 analytically ! ! A77 L(10,31,28,39,-2) 180.0018 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) 0.4944 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 179.7764 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.5232 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.413 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -51.4463 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) 94.233 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 164.1089 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) -0.3866 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5969 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) 0.3167 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.4091 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0741 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) 179.5505 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2909 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6929 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) -0.1631 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.5767 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) -179.7378 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) 0.002 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) -47.4358 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -170.8069 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) 70.1913 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) 132.1005 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 8.7295 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) -110.2723 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) -0.3171 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -179.6417 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.1033 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.7825 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1913 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -74.0463 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -148.7636 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -169.9743 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 46.7881 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -27.9292 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -49.5219 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) 167.2405 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 92.5232 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.2916 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -146.6869 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 140.4341 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -3.9612 calculate D2E/DX2 analytically ! ! D43 D(4,14,21,22) 4.2432 calculate D2E/DX2 analytically ! ! D44 D(4,14,21,36) 152.9426 calculate D2E/DX2 analytically ! ! D45 D(13,14,21,22) -137.349 calculate D2E/DX2 analytically ! ! D46 D(13,14,21,36) 11.3504 calculate D2E/DX2 analytically ! ! D47 D(14,15,16,17) -164.4632 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,34) 16.3996 calculate D2E/DX2 analytically ! ! D49 D(20,15,16,17) -16.1239 calculate D2E/DX2 analytically ! ! D50 D(20,15,16,34) 164.739 calculate D2E/DX2 analytically ! ! D51 D(21,15,16,17) 131.7195 calculate D2E/DX2 analytically ! ! D52 D(21,15,16,34) -47.4176 calculate D2E/DX2 analytically ! ! D53 D(14,15,20,3) 3.5974 calculate D2E/DX2 analytically ! ! D54 D(14,15,20,19) 175.7194 calculate D2E/DX2 analytically ! ! D55 D(16,15,20,3) -142.3017 calculate D2E/DX2 analytically ! ! D56 D(16,15,20,19) 29.8203 calculate D2E/DX2 analytically ! ! D57 D(21,15,20,3) 70.4832 calculate D2E/DX2 analytically ! ! D58 D(21,15,20,19) -117.3948 calculate D2E/DX2 analytically ! ! D59 D(16,15,21,22) -11.8199 calculate D2E/DX2 analytically ! ! D60 D(16,15,21,36) -146.585 calculate D2E/DX2 analytically ! ! D61 D(20,15,21,22) 133.0397 calculate D2E/DX2 analytically ! ! D62 D(20,15,21,36) -1.7254 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,2) 179.5656 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -12.0284 calculate D2E/DX2 analytically ! ! D65 D(34,16,17,2) -1.3033 calculate D2E/DX2 analytically ! ! D66 D(34,16,17,18) 167.1027 calculate D2E/DX2 analytically ! ! D67 D(2,17,18,19) -162.3513 calculate D2E/DX2 analytically ! ! D68 D(2,17,18,35) 29.1309 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,19) 29.006 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,35) -139.5118 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,20) -15.4991 calculate D2E/DX2 analytically ! ! D72 D(35,18,19,20) 152.1563 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,3) 157.3524 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,15) -14.4494 calculate D2E/DX2 analytically ! ! D75 D(14,21,22,1) -6.4952 calculate D2E/DX2 analytically ! ! D76 D(14,21,22,9) 172.7469 calculate D2E/DX2 analytically ! ! D77 D(15,21,22,1) 69.1075 calculate D2E/DX2 analytically ! ! D78 D(15,21,22,9) -111.6504 calculate D2E/DX2 analytically ! ! D79 D(36,21,22,1) -156.4508 calculate D2E/DX2 analytically ! ! D80 D(36,21,22,9) 22.7913 calculate D2E/DX2 analytically ! ! D81 D(1,23,24,9) 0.4731 calculate D2E/DX2 analytically ! ! D82 D(1,23,24,25) -179.8757 calculate D2E/DX2 analytically ! ! D83 D(37,23,24,9) -179.456 calculate D2E/DX2 analytically ! ! D84 D(37,23,24,25) 0.1951 calculate D2E/DX2 analytically ! ! D85 D(9,24,25,26) -175.1642 calculate D2E/DX2 analytically ! ! D86 D(9,24,25,30) 4.9106 calculate D2E/DX2 analytically ! ! D87 D(23,24,25,26) 5.1994 calculate D2E/DX2 analytically ! ! D88 D(23,24,25,30) -174.7258 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,27) -179.6389 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,38) 0.6961 calculate D2E/DX2 analytically ! ! D91 D(30,25,26,27) 0.2867 calculate D2E/DX2 analytically ! ! D92 D(30,25,26,38) -179.3784 calculate D2E/DX2 analytically ! ! D93 D(24,25,30,29) 179.7037 calculate D2E/DX2 analytically ! ! D94 D(24,25,30,41) -0.2315 calculate D2E/DX2 analytically ! ! D95 D(26,25,30,29) -0.2231 calculate D2E/DX2 analytically ! ! D96 D(26,25,30,41) 179.8417 calculate D2E/DX2 analytically ! ! D97 D(25,26,27,28) -0.1462 calculate D2E/DX2 analytically ! ! D98 D(25,26,27,39) -179.9857 calculate D2E/DX2 analytically ! ! D99 D(38,26,27,28) 179.5237 calculate D2E/DX2 analytically ! ! D100 D(38,26,27,39) -0.3157 calculate D2E/DX2 analytically ! ! D101 D(26,27,28,29) -0.0607 calculate D2E/DX2 analytically ! ! D102 D(26,27,28,31) -179.9678 calculate D2E/DX2 analytically ! ! D103 D(39,27,28,29) 179.7796 calculate D2E/DX2 analytically ! ! D104 D(39,27,28,31) -0.1276 calculate D2E/DX2 analytically ! ! D105 D(27,28,29,30) 0.1232 calculate D2E/DX2 analytically ! ! D106 D(27,28,29,40) -179.9442 calculate D2E/DX2 analytically ! ! D107 D(31,28,29,30) -179.9697 calculate D2E/DX2 analytically ! ! D108 D(31,28,29,40) -0.0371 calculate D2E/DX2 analytically ! ! D109 D(28,29,30,25) 0.0206 calculate D2E/DX2 analytically ! ! D110 D(28,29,30,41) 179.955 calculate D2E/DX2 analytically ! ! D111 D(40,29,30,25) -179.9117 calculate D2E/DX2 analytically ! ! D112 D(40,29,30,41) 0.0228 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645174 5.301630 7.296138 2 9 0 -1.111921 7.922317 3.842342 3 9 0 3.888793 9.620156 3.882894 4 8 0 3.114706 5.624689 4.903609 5 1 0 3.257009 5.387651 3.965564 6 7 0 5.257031 7.456375 0.950434 7 7 0 4.350004 6.052624 2.458229 8 7 0 4.951463 7.088143 3.082311 9 7 0 2.054003 7.542745 8.479278 10 7 0 -0.390197 9.412809 15.447073 11 6 0 4.556500 6.319406 1.181197 12 6 0 5.483754 7.914257 2.169953 13 6 0 4.939326 7.173552 4.534685 14 6 0 3.539425 6.927148 5.063155 15 6 0 2.419406 8.005650 4.927134 16 6 0 1.063410 7.509805 4.594776 17 6 0 0.117124 8.360841 4.154742 18 6 0 0.345882 9.792143 4.256767 19 6 0 1.633589 10.180286 4.202825 20 6 0 2.659027 9.344703 4.365066 21 6 0 3.075013 7.578030 6.296458 22 6 0 2.295505 6.918100 7.364549 23 6 0 1.007677 5.523138 8.871734 24 6 0 1.323215 6.765209 9.351007 25 6 0 0.953174 7.318333 10.667594 26 6 0 0.298460 6.535098 11.627726 27 6 0 -0.050288 7.068913 12.857929 28 6 0 0.258107 8.404368 13.144483 29 6 0 0.915296 9.196471 12.196899 30 6 0 1.258370 8.651940 10.968423 31 6 0 -0.101033 8.962922 14.419934 32 1 0 4.188756 5.671943 0.398435 33 1 0 6.011277 8.818248 2.437756 34 1 0 0.834154 6.458999 4.721743 35 1 0 -0.485320 10.428196 4.556010 36 1 0 3.702295 8.371929 6.689591 37 1 0 0.443051 4.734740 9.347428 38 1 0 0.061321 5.497390 11.420279 39 1 0 -0.556460 6.459330 13.597793 40 1 0 1.151887 10.229543 12.425664 41 1 0 1.766823 9.255961 10.226577 42 1 0 5.325770 8.148574 4.820401 43 1 0 5.584445 6.391695 4.944416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137926 0.000000 3 F 5.944218 5.281234 0.000000 4 O 2.826320 4.926435 4.195810 0.000000 5 H 3.701099 5.052451 4.280197 0.977940 0.000000 6 N 7.612910 7.010263 3.892730 4.855123 4.167819 7 N 5.593341 5.936678 3.869066 2.772899 1.977090 8 N 5.646194 6.167505 2.860295 2.971951 2.557925 9 N 2.567014 5.627461 5.367387 4.193977 5.144441 10 N 9.353196 11.722296 12.332193 11.738775 12.701538 11 C 6.848663 6.463901 4.317401 4.051882 3.210847 12 C 6.916523 6.804402 2.896232 4.281049 3.816589 13 C 4.688406 6.136577 2.741227 2.421635 2.518637 14 C 3.349136 4.910780 2.960974 1.379217 1.911679 15 C 3.677409 3.695130 2.419951 2.480518 2.912064 16 C 3.537209 2.338458 3.597658 2.803009 3.116299 17 C 4.643498 1.341807 3.985632 4.127084 4.328339 18 C 5.575898 2.406904 3.566732 5.045043 5.287628 19 C 5.776678 3.572981 2.345644 4.841309 5.065682 20 C 5.095638 4.064046 1.349329 3.786314 4.021870 21 C 2.868065 4.865351 3.264630 2.399405 3.203740 22 C 1.743728 5.002493 4.686320 2.898315 3.849658 23 C 1.714051 5.961840 7.069293 4.493985 5.398922 24 C 2.543268 6.133040 6.680806 4.928446 5.885595 25 C 3.989069 7.156359 7.742635 6.384682 7.345229 26 C 4.700823 8.032792 9.076921 7.346689 8.293273 27 C 6.077121 9.117903 10.128003 8.681830 9.635301 28 C 6.764177 9.414838 10.021829 9.154167 10.116648 29 C 6.302378 8.690897 8.839902 8.413507 9.367262 30 C 4.985968 7.545306 7.619796 7.027959 7.980613 31 C 8.197730 10.676619 11.286270 10.585142 11.547851 32 H 7.361063 6.709833 5.274449 4.631674 3.697753 33 H 7.418445 7.315429 2.690059 4.966827 4.657165 34 H 2.936795 2.588794 4.475198 2.435173 2.754963 35 H 6.191041 2.679809 4.498764 6.012877 6.305612 36 H 3.745181 5.611207 3.077402 3.329011 4.065036 37 H 2.444229 6.548630 8.099479 5.260920 6.108119 38 H 4.422155 8.042505 9.405260 7.197663 8.111550 39 H 6.774830 9.880166 11.141380 9.474330 10.414935 40 H 7.130196 9.171779 8.991158 9.035411 9.972399 41 H 4.923313 7.129111 6.699082 6.583078 7.508979 42 H 5.270783 6.515494 2.260393 3.356445 3.554324 43 H 4.715580 6.956917 3.798029 2.586421 2.717208 6 7 8 9 10 6 N 0.000000 7 N 2.250925 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142409 0.000000 10 N 15.680286 14.229210 13.668384 7.617179 0.000000 11 C 1.355247 1.320842 2.088346 7.811596 15.412792 12 C 1.322227 2.198675 1.340968 7.190883 14.595578 13 C 3.609402 2.432169 1.454933 4.901144 12.349020 14 C 4.488287 2.864868 2.437931 3.775625 11.377443 15 C 4.916092 3.692832 3.264429 3.600768 10.979211 16 C 5.556126 4.182094 4.193126 4.008955 11.113359 17 C 6.124075 5.111095 5.112797 4.808575 11.352566 18 C 6.364514 5.766432 5.468302 5.080065 11.220902 19 C 5.579164 5.240241 4.671744 5.041966 11.450670 20 C 4.687762 4.163317 3.463059 4.532091 11.494055 21 C 5.775463 4.322553 3.753903 2.410065 9.955293 22 C 7.085284 5.389062 5.041883 1.300433 8.874895 23 C 9.194640 7.251520 7.177750 2.308166 7.766510 24 C 9.301734 7.561721 7.250173 1.377870 6.863496 25 C 10.628520 8.974082 8.577634 2.459860 5.388404 26 C 11.808503 10.036307 9.745789 3.742994 4.831447 27 C 13.042477 11.337953 10.980919 4.881100 3.508996 28 C 13.212977 11.682052 11.180668 5.072649 2.595991 29 C 12.180376 10.794567 10.188788 4.225182 3.509237 30 C 10.852593 9.420087 8.847324 2.838871 4.832701 31 C 14.574154 13.090606 12.553255 6.477073 1.158028 32 H 2.151769 2.100873 3.128983 8.564876 16.168562 33 H 2.153070 3.226287 2.128831 7.333956 14.511192 34 H 5.897404 4.201171 4.476136 4.096536 11.191815 35 H 7.403141 6.850305 6.548767 5.492359 10.938707 36 H 6.016093 4.868586 4.027530 2.570485 9.722418 37 H 10.054412 8.028833 8.069446 3.351678 7.732031 38 H 11.851189 9.950851 9.796208 4.099237 5.634664 39 H 13.955159 12.179026 11.887303 5.847007 3.488627 40 H 12.498943 11.270508 10.564251 4.858668 3.489125 41 H 10.073077 8.790985 8.116766 2.463866 5.650745 42 H 3.931985 3.305296 2.070163 4.945591 12.132466 43 H 4.146401 2.796416 2.086419 5.126811 12.455090 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123182 2.682611 1.560804 0.000000 16 C 5.027051 5.057944 3.890939 2.586411 1.481571 17 C 5.719920 5.739299 4.980727 3.820057 2.454232 18 C 6.264849 5.854825 5.294713 4.365452 2.817881 19 C 5.707893 4.908282 4.480902 3.867207 2.423051 20 C 4.784333 3.852763 3.153162 2.665896 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610929 6.175848 3.881131 2.616073 2.671911 23 C 8.507205 8.406342 6.082082 4.783959 4.869878 24 C 8.797651 8.378421 6.036552 4.829440 4.723450 25 C 10.196741 9.648377 7.315937 6.184776 5.964488 26 C 11.283058 10.873768 8.500382 7.331518 7.180450 27 C 12.574988 12.065366 9.704823 8.582811 8.359089 28 C 12.881904 12.165028 9.877112 8.846304 8.506175 29 C 11.953307 11.092995 8.887887 7.932603 7.518635 30 C 10.588114 9.788316 7.558310 6.561274 6.185698 31 C 14.280930 13.503762 11.239449 10.244347 9.868244 32 H 1.080351 3.137398 4.463938 4.874092 5.393135 33 H 3.152702 1.080370 2.872493 4.071735 4.445093 34 H 5.139145 5.499836 4.171093 2.766626 2.224262 35 H 7.327446 6.902391 6.326132 5.358461 3.800513 36 H 5.940111 4.879569 2.758618 2.181562 2.210479 37 H 9.280030 9.329210 7.023303 5.722690 5.843272 38 H 11.212544 10.991477 8.603247 7.386098 7.349344 39 H 13.428842 13.007557 10.623262 9.478142 9.296623 40 H 12.382188 11.371246 9.270994 8.415028 7.923399 41 H 9.910830 8.973569 6.840968 5.935185 5.483907 42 H 4.145050 2.665472 1.087033 2.177576 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346606 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332684 0.000000 21 C 2.635702 3.734816 4.063347 3.637683 2.650369 22 C 3.088660 4.138805 4.660414 4.590913 3.875235 23 C 4.716177 5.576348 6.321415 6.624160 6.135256 24 C 4.821168 5.567932 6.005730 6.185698 5.770424 25 C 6.076836 6.648536 6.898350 7.102603 6.836517 26 C 7.141260 7.694914 8.058636 8.378491 8.137099 27 C 8.349516 8.800146 9.030665 9.350235 9.200453 28 C 8.634017 8.990952 8.995839 9.219494 9.150236 29 C 7.788392 8.124755 7.982778 8.086349 8.024972 30 C 6.478106 6.914725 6.868698 6.946217 6.785726 31 C 10.000061 10.285148 10.206728 10.434568 10.433795 32 H 5.545701 6.157775 6.828649 6.428641 5.618130 33 H 5.553930 6.156159 6.029425 4.912715 3.902468 34 H 1.082992 2.110124 3.400656 3.841400 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390789 4.381911 3.705901 2.727291 37 H 5.538369 6.341831 7.176461 7.585400 7.140465 38 H 7.186201 7.809641 8.357139 8.746038 8.445468 39 H 9.207703 9.656121 9.958746 10.339596 10.193527 40 H 8.290212 8.542302 8.220209 8.237083 8.247888 41 H 5.938100 6.355307 6.159967 6.095712 5.929689 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670351 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477823 0.000000 23 C 3.889538 2.424051 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285576 5.975174 4.404369 3.778524 2.422130 28 C 7.450721 6.306157 5.207661 4.267523 2.792413 29 C 6.488369 5.517930 4.955666 3.765173 2.422315 30 C 5.126474 4.131556 3.774699 2.485959 1.400768 31 C 8.831538 7.726781 6.621471 5.705475 4.230377 32 H 6.297639 7.325575 9.051972 9.463356 10.891979 33 H 5.004934 6.456842 8.791463 8.601508 9.775703 34 H 2.958616 3.054627 4.257742 4.665087 6.008807 35 H 4.881452 5.285986 6.701798 6.299227 7.006565 36 H 1.085500 2.132661 4.487574 3.914678 4.948963 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298011 4.843443 2.718701 2.735256 2.162815 39 H 8.230952 6.870044 5.065433 4.654238 3.406310 40 H 6.949539 6.155355 5.899277 4.635135 3.406676 41 H 4.469077 3.733135 4.043003 2.677173 2.147307 42 H 2.751394 4.143581 6.477047 6.201656 7.348371 43 H 3.087500 4.117193 6.093031 6.141306 7.420383 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407561 1.400237 0.000000 29 C 2.790582 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407708 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455475 3.722582 32 H 11.915385 13.234803 13.615355 12.741333 11.366274 33 H 11.059140 12.181245 12.161589 11.016031 9.766783 34 H 6.927147 8.206811 8.663651 7.961048 6.634000 35 H 8.110467 8.966375 8.854966 7.865243 6.878558 36 H 6.272576 7.336765 7.316359 6.227172 4.935542 37 H 2.908944 4.244451 5.283749 5.315030 4.317040 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084066 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084227 2.150284 41 H 3.394467 3.874157 3.393466 2.147279 1.083375 42 H 8.614918 9.729827 9.748691 8.658123 7.388863 43 H 8.522255 9.738199 9.983077 9.070073 7.753212 31 32 33 34 35 31 C 0.000000 32 H 15.027816 0.000000 33 H 13.451909 4.168890 0.000000 34 H 10.059777 5.528454 6.130681 0.000000 35 H 9.979564 7.858394 7.020306 4.186048 0.000000 36 H 8.635553 6.863323 4.858878 3.969629 5.129963 37 H 6.626000 9.746442 9.768508 4.952069 7.498999 38 H 4.586305 11.770609 11.274564 6.811193 8.469347 39 H 2.674192 14.048491 13.162298 8.984323 9.874755 40 H 2.674183 13.215465 11.196594 8.583027 8.040607 41 H 4.599892 10.737938 8.881030 6.244683 6.213019 42 H 11.057323 5.194255 2.568147 4.799897 6.247827 43 H 11.345542 4.809567 3.514782 4.755984 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625637 2.241443 0.000000 39 H 8.337762 4.694554 2.459379 0.000000 40 H 6.546590 6.338048 4.959173 4.301958 0.000000 41 H 4.127691 4.792361 4.296570 4.958214 2.482336 42 H 2.485846 7.482592 8.848818 10.700317 8.921421 43 H 3.241828 6.968927 8.558124 10.611136 9.505036 41 42 43 41 H 0.000000 42 H 6.566517 0.000000 43 H 7.118952 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637768 0.0619005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3781861770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11124.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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1857 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2136 431. Error on total polarization charges = 0.01004 SCF Done: E(RM062X) = -1754.22364806 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10504487D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.26D+02 6.51D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.94D+01 8.28D-01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 7.23D-01 9.74D-02. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 7.86D-03 9.26D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.40D-05 6.57D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.44D-07 3.70D-05. 109 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.14D-09 2.04D-06. 19 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.48D-12 1.30D-07. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.04D-14 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 905 with 132 vectors. Isotropic polarizability for W= 0.000000 358.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97205 -25.28320 -25.27259 -19.67283 -14.86778 Alpha occ. eigenvalues -- -14.80785 -14.77795 -14.77417 -14.76560 -10.66239 Alpha occ. eigenvalues -- -10.66006 -10.64817 -10.63911 -10.62922 -10.61983 Alpha occ. eigenvalues -- -10.61121 -10.61045 -10.60732 -10.60151 -10.60113 Alpha occ. eigenvalues -- -10.60044 -10.59152 -10.58924 -10.58593 -10.57900 Alpha occ. eigenvalues -- -10.57821 -10.57740 -10.57117 -10.56715 -10.54474 Alpha occ. eigenvalues -- -8.31744 -6.23711 -6.23481 -6.23298 -1.37973 Alpha occ. eigenvalues -- -1.37193 -1.21873 -1.19232 -1.09380 -1.02859 Alpha occ. eigenvalues -- -1.02516 -1.01289 -0.98544 -0.96434 -0.95081 Alpha occ. eigenvalues -- -0.90819 -0.90522 -0.86464 -0.86140 -0.85403 Alpha occ. eigenvalues -- -0.84554 -0.81333 -0.74902 -0.73335 -0.72799 Alpha occ. eigenvalues -- -0.71559 -0.70897 -0.70685 -0.69438 -0.66299 Alpha occ. eigenvalues -- -0.65023 -0.64020 -0.63926 -0.63531 -0.61711 Alpha occ. eigenvalues -- -0.61397 -0.59745 -0.59421 -0.57634 -0.56885 Alpha occ. eigenvalues -- -0.56732 -0.56300 -0.54935 -0.53867 -0.53568 Alpha occ. eigenvalues -- -0.53106 -0.52163 -0.51339 -0.50840 -0.50760 Alpha occ. eigenvalues -- -0.50420 -0.49141 -0.49075 -0.47882 -0.47784 Alpha occ. eigenvalues -- -0.47188 -0.46387 -0.45410 -0.44753 -0.44533 Alpha occ. eigenvalues -- -0.44012 -0.43136 -0.42231 -0.42083 -0.40288 Alpha occ. eigenvalues -- -0.40112 -0.39192 -0.36726 -0.36358 -0.35766 Alpha occ. eigenvalues -- -0.35587 -0.34699 -0.33970 -0.33245 -0.32614 Alpha occ. eigenvalues -- -0.30814 -0.28498 -0.26770 Alpha virt. eigenvalues -- -0.06695 -0.03397 0.00150 0.01927 0.03727 Alpha virt. eigenvalues -- 0.04799 0.06537 0.07767 0.07819 0.08707 Alpha virt. eigenvalues -- 0.09746 0.11452 0.12907 0.14233 0.14956 Alpha virt. eigenvalues -- 0.15247 0.15900 0.16710 0.17504 0.17976 Alpha virt. eigenvalues -- 0.18376 0.19179 0.19466 0.20381 0.20691 Alpha virt. eigenvalues -- 0.20773 0.21753 0.22495 0.23073 0.23478 Alpha virt. eigenvalues -- 0.24103 0.24447 0.24957 0.25647 0.27243 Alpha virt. eigenvalues -- 0.28048 0.28621 0.29219 0.29430 0.29782 Alpha virt. eigenvalues -- 0.31281 0.32080 0.33419 0.34302 0.34432 Alpha virt. eigenvalues -- 0.36248 0.36755 0.37060 0.38925 0.39635 Alpha virt. eigenvalues -- 0.40105 0.40905 0.42205 0.43515 0.44256 Alpha virt. eigenvalues -- 0.44920 0.47066 0.47713 0.49800 0.51072 Alpha virt. eigenvalues -- 0.51647 0.52763 0.53922 0.54108 0.54264 Alpha virt. eigenvalues -- 0.55248 0.55875 0.56176 0.56753 0.57353 Alpha virt. eigenvalues -- 0.58041 0.58117 0.58598 0.59190 0.59385 Alpha virt. eigenvalues -- 0.60111 0.60413 0.60741 0.61547 0.61985 Alpha virt. eigenvalues -- 0.62493 0.62788 0.63245 0.63767 0.63964 Alpha virt. eigenvalues -- 0.64698 0.64811 0.65031 0.66478 0.66795 Alpha virt. eigenvalues -- 0.67621 0.68082 0.69480 0.69732 0.69810 Alpha virt. eigenvalues -- 0.70107 0.70577 0.71159 0.71755 0.72483 Alpha virt. eigenvalues -- 0.72874 0.73758 0.74771 0.75233 0.75605 Alpha virt. eigenvalues -- 0.77076 0.77356 0.78529 0.78902 0.80363 Alpha virt. eigenvalues -- 0.80952 0.81194 0.82166 0.82619 0.82978 Alpha virt. eigenvalues -- 0.83464 0.84022 0.84404 0.84691 0.86594 Alpha virt. eigenvalues -- 0.87127 0.87380 0.87597 0.88202 0.88909 Alpha virt. eigenvalues -- 0.89167 0.89364 0.89982 0.90506 0.90783 Alpha virt. eigenvalues -- 0.91190 0.91531 0.92068 0.92945 0.93517 Alpha virt. eigenvalues -- 0.94228 0.95459 0.95610 0.96182 0.97377 Alpha virt. eigenvalues -- 0.97812 0.98177 0.99157 1.00411 1.01346 Alpha virt. eigenvalues -- 1.02336 1.03046 1.03777 1.04590 1.05162 Alpha virt. eigenvalues -- 1.05780 1.07092 1.07536 1.08701 1.09140 Alpha virt. eigenvalues -- 1.11634 1.13882 1.14573 1.15428 1.15843 Alpha virt. eigenvalues -- 1.18006 1.18828 1.19059 1.20896 1.21917 Alpha virt. eigenvalues -- 1.23624 1.24007 1.25271 1.26717 1.27666 Alpha virt. eigenvalues -- 1.28482 1.29181 1.30055 1.30840 1.32176 Alpha virt. eigenvalues -- 1.33339 1.34402 1.35958 1.36876 1.37390 Alpha virt. eigenvalues -- 1.38484 1.38763 1.39595 1.40177 1.41080 Alpha virt. eigenvalues -- 1.42144 1.43028 1.43512 1.43734 1.44171 Alpha virt. eigenvalues -- 1.44467 1.45548 1.46883 1.47363 1.48063 Alpha virt. eigenvalues -- 1.48659 1.49321 1.49762 1.51263 1.52612 Alpha virt. eigenvalues -- 1.52862 1.53890 1.55730 1.56465 1.56827 Alpha virt. eigenvalues -- 1.57271 1.57511 1.58000 1.58524 1.60407 Alpha virt. eigenvalues -- 1.62715 1.65300 1.66603 1.69060 1.69866 Alpha virt. eigenvalues -- 1.70448 1.71099 1.71859 1.75099 1.75940 Alpha virt. eigenvalues -- 1.76579 1.77587 1.78995 1.79663 1.81529 Alpha virt. eigenvalues -- 1.82072 1.82642 1.84191 1.84708 1.84845 Alpha virt. eigenvalues -- 1.86050 1.86124 1.86966 1.87461 1.89398 Alpha virt. eigenvalues -- 1.90642 1.91279 1.91536 1.92228 1.93672 Alpha virt. eigenvalues -- 1.94092 1.95816 1.96012 1.96790 1.97108 Alpha virt. eigenvalues -- 1.98063 1.98194 1.98877 2.00124 2.00815 Alpha virt. eigenvalues -- 2.00938 2.01497 2.01801 2.02430 2.03768 Alpha virt. eigenvalues -- 2.04648 2.05150 2.05614 2.06115 2.07180 Alpha virt. eigenvalues -- 2.08164 2.09355 2.10329 2.10631 2.12000 Alpha virt. eigenvalues -- 2.13307 2.14614 2.14976 2.15806 2.15973 Alpha virt. eigenvalues -- 2.18279 2.19012 2.19589 2.21064 2.22153 Alpha virt. eigenvalues -- 2.22858 2.23242 2.24310 2.26555 2.27358 Alpha virt. eigenvalues -- 2.28478 2.29577 2.30672 2.30854 2.31560 Alpha virt. eigenvalues -- 2.32121 2.32661 2.33780 2.33907 2.35498 Alpha virt. eigenvalues -- 2.37286 2.38231 2.39178 2.40466 2.41232 Alpha virt. eigenvalues -- 2.41927 2.42041 2.42778 2.43564 2.44166 Alpha virt. eigenvalues -- 2.45199 2.46662 2.47307 2.47639 2.49332 Alpha virt. eigenvalues -- 2.50132 2.50886 2.51374 2.51889 2.52534 Alpha virt. eigenvalues -- 2.53020 2.55320 2.55945 2.56448 2.58600 Alpha virt. eigenvalues -- 2.58723 2.59944 2.60686 2.60970 2.61524 Alpha virt. eigenvalues -- 2.61988 2.63540 2.64288 2.64372 2.64953 Alpha virt. eigenvalues -- 2.65898 2.66293 2.66848 2.68831 2.69268 Alpha virt. eigenvalues -- 2.69584 2.70432 2.71377 2.72588 2.75037 Alpha virt. eigenvalues -- 2.75480 2.77334 2.78482 2.79198 2.80736 Alpha virt. eigenvalues -- 2.82071 2.84611 2.85495 2.85696 2.86568 Alpha virt. eigenvalues -- 2.87407 2.88734 2.90825 2.91280 2.93304 Alpha virt. eigenvalues -- 2.95886 2.97096 2.98086 3.03055 3.05044 Alpha virt. eigenvalues -- 3.05567 3.06176 3.06301 3.09721 3.12350 Alpha virt. eigenvalues -- 3.12943 3.16814 3.18372 3.19721 3.20207 Alpha virt. eigenvalues -- 3.24155 3.26228 3.26493 3.29617 3.35539 Alpha virt. eigenvalues -- 3.39135 3.39655 3.41688 3.45144 3.46835 Alpha virt. eigenvalues -- 3.49612 3.51001 3.52676 3.57043 3.58790 Alpha virt. eigenvalues -- 3.78178 3.82726 4.00789 4.03475 4.06172 Alpha virt. eigenvalues -- 4.06802 4.08870 4.12828 4.13978 4.16532 Alpha virt. eigenvalues -- 4.16801 4.18619 4.20240 4.23226 4.28984 Alpha virt. eigenvalues -- 4.31871 4.37025 4.38617 4.40890 4.43654 Alpha virt. eigenvalues -- 4.43973 4.44995 4.47910 4.55468 4.64667 Alpha virt. eigenvalues -- 4.70663 4.72916 4.78887 4.91523 5.14602 Alpha virt. eigenvalues -- 5.44652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274641 -0.000010 0.000000 0.005682 -0.000185 0.000000 2 F -0.000010 9.102958 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118136 0.000015 0.000009 -0.000199 4 O 0.005682 -0.000000 0.000015 8.205084 0.290452 -0.000014 5 H -0.000185 0.000000 0.000009 0.290452 0.313774 0.000237 6 N 0.000000 0.000000 -0.000199 -0.000014 0.000237 6.766307 7 N 0.000018 -0.000000 -0.000057 -0.020863 0.049724 -0.069246 8 N -0.000009 0.000000 -0.005203 -0.003089 -0.005376 -0.082387 9 N -0.087956 0.000000 -0.000000 0.000084 0.000003 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000041 0.000319 -0.000416 0.461721 12 C 0.000000 -0.000000 0.005828 -0.000247 0.000823 0.512840 13 C 0.000407 0.000000 0.001227 -0.048178 -0.006255 0.004754 14 C 0.000528 -0.000013 -0.003007 0.249178 -0.027341 -0.000306 15 C -0.002190 0.002994 -0.063462 -0.056338 -0.003489 -0.000070 16 C 0.001737 -0.043476 0.001490 -0.000165 0.000878 -0.000000 17 C 0.000773 0.277665 0.000102 0.000975 -0.000014 0.000000 18 C -0.000001 -0.041639 0.002213 -0.000025 -0.000001 -0.000000 19 C -0.000033 0.003872 -0.039922 -0.000023 -0.000004 0.000002 20 C -0.000192 0.000079 0.261168 0.001248 0.000083 0.000001 21 C -0.071438 0.000000 0.002307 -0.043609 0.006449 0.000003 22 C 0.328350 0.000001 0.000000 -0.002770 0.000032 0.000000 23 C 0.299206 0.000000 0.000000 0.000397 -0.000002 0.000000 24 C -0.073959 -0.000000 0.000000 0.000008 -0.000000 0.000000 25 C 0.003334 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000211 0.000000 -0.000000 0.000000 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0.000248 43 H 0.000049 -0.000000 0.000301 -0.000020 0.000131 -0.000138 7 8 9 10 11 12 1 S 0.000018 -0.000009 -0.087956 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000057 -0.005203 -0.000000 0.000000 0.000041 0.005828 4 O -0.020863 -0.003089 0.000084 0.000000 0.000319 -0.000247 5 H 0.049724 -0.005376 0.000003 0.000000 -0.000416 0.000823 6 N -0.069246 -0.082387 0.000000 0.000000 0.461721 0.512840 7 N 6.845798 0.256388 0.000000 0.000000 0.476253 -0.108533 8 N 0.256388 6.786996 0.000000 0.000000 -0.119960 0.388424 9 N 0.000000 0.000000 6.924931 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.719278 0.000000 0.000000 11 C 0.476253 -0.119960 0.000000 0.000000 4.665513 -0.123326 12 C -0.108533 0.388424 -0.000000 0.000000 -0.123326 4.673111 13 C -0.055241 0.231737 -0.000030 0.000000 0.008235 -0.035663 14 C 0.002479 -0.052726 0.003310 -0.000000 0.000301 0.001208 15 C 0.000254 -0.002534 -0.001200 -0.000000 -0.000047 0.000604 16 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0.000000 -0.000000 0.000545 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 -0.001769 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.386757 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027241 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001086 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 -0.000179 21 C -0.000064 0.000000 0.000000 -0.000000 -0.000030 0.001003 22 C 0.002001 -0.000001 -0.000000 0.000000 -0.000288 0.000290 23 C 0.361688 0.004704 0.000005 0.000001 0.000596 -0.000000 24 C -0.003701 -0.010738 -0.000165 -0.000161 -0.010718 0.000000 25 C -0.006164 -0.033999 0.002508 0.002695 -0.039221 0.000000 26 C 0.002602 0.373335 -0.025362 0.000519 0.004239 -0.000000 27 C 0.000130 -0.029776 0.379393 0.003622 0.000496 -0.000000 28 C -0.000000 0.003322 -0.039694 -0.040502 0.003478 0.000000 29 C 0.000003 0.000548 0.003554 0.379937 -0.032855 -0.000000 30 C -0.000199 0.004329 0.000575 -0.025639 0.378310 -0.000000 31 C 0.000000 -0.000194 -0.004592 -0.004718 -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 0.001143 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 0.001378 37 H 0.460524 0.001672 -0.000000 0.000000 -0.000007 0.000000 38 H 0.001672 0.533844 -0.003957 0.000015 -0.000123 0.000000 39 H -0.000000 -0.003957 0.514067 -0.000123 0.000014 0.000000 40 H 0.000000 0.000015 -0.000123 0.515703 -0.003951 -0.000000 41 H -0.000007 -0.000123 0.000014 -0.003951 0.520137 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.491023 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018115 43 1 S 0.000049 2 F -0.000000 3 F 0.000301 4 O -0.000020 5 H 0.000131 6 N -0.000138 7 N 0.000277 8 N -0.041755 9 N -0.000003 10 N 0.000000 11 C 0.000144 12 C 0.000821 13 C 0.388088 14 C -0.040760 15 C 0.005507 16 C -0.000080 17 C -0.000000 18 C 0.000000 19 C 0.000001 20 C 0.000060 21 C -0.003432 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 -0.000007 35 H -0.000000 36 H 0.000519 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018115 43 H 0.504876 Mulliken charges: 1 1 S 0.342859 2 F -0.301666 3 F -0.290109 4 O -0.587482 5 H 0.380403 6 N -0.527225 7 N -0.337535 8 N -0.282849 9 N -0.504265 10 N -0.520073 11 C 0.220362 12 C 0.284753 13 C -0.093869 14 C 0.297222 15 C -0.134956 16 C -0.134963 17 C 0.323486 18 C -0.175728 19 C -0.135020 20 C 0.337226 21 C -0.154967 22 C 0.085806 23 C -0.390966 24 C 0.249214 25 C 0.065307 26 C -0.155471 27 C -0.112823 28 C 0.039703 29 C -0.106691 30 C -0.148656 31 C 0.260581 32 H 0.178640 33 H 0.202889 34 H 0.175158 35 H 0.175414 36 H 0.211044 37 H 0.205056 38 H 0.156973 39 H 0.173229 40 H 0.172067 41 H 0.165054 42 H 0.189281 43 H 0.203590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.342859 2 F -0.301666 3 F -0.290109 4 O -0.207079 6 N -0.527225 7 N -0.337535 8 N -0.282849 9 N -0.504265 10 N -0.520073 11 C 0.399002 12 C 0.487641 13 C 0.299002 14 C 0.297222 15 C -0.134956 16 C 0.040195 17 C 0.323486 18 C -0.000314 19 C -0.135020 20 C 0.337226 21 C 0.056076 22 C 0.085806 23 C -0.185910 24 C 0.249214 25 C 0.065307 26 C 0.001502 27 C 0.060406 28 C 0.039703 29 C 0.065377 30 C 0.016398 31 C 0.260581 APT charges: 1 1 S -0.038745 2 F -0.659638 3 F -0.778452 4 O -1.054458 5 H 0.591078 6 N -0.666615 7 N -0.456925 8 N -0.404047 9 N -0.680644 10 N -0.595243 11 C 0.357134 12 C 0.453162 13 C 0.382546 14 C 1.075002 15 C -0.727662 16 C -0.125967 17 C 0.526113 18 C 0.509529 19 C -0.955258 20 C 1.285110 21 C 0.145030 22 C 0.507881 23 C -0.078725 24 C 0.070860 25 C 0.391504 26 C -0.226264 27 C 0.065603 28 C -0.141392 29 C 0.089873 30 C -0.246757 31 C 0.485540 32 H 0.087477 33 H 0.135219 34 H 0.172738 35 H 0.003606 36 H 0.008427 37 H 0.139753 38 H 0.067382 39 H 0.070775 40 H 0.068082 41 H 0.108171 42 H 0.061716 43 H -0.022519 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.038745 2 F -0.659638 3 F -0.778452 4 O -0.463380 6 N -0.666615 7 N -0.456925 8 N -0.404047 9 N -0.680644 10 N -0.595243 11 C 0.444611 12 C 0.588381 13 C 0.421743 14 C 1.075002 15 C -0.727662 16 C 0.046771 17 C 0.526113 18 C 0.513136 19 C -0.955258 20 C 1.285110 21 C 0.153457 22 C 0.507881 23 C 0.061028 24 C 0.070860 25 C 0.391504 26 C -0.158882 27 C 0.136377 28 C -0.141392 29 C 0.157955 30 C -0.138587 31 C 0.485540 Electronic spatial extent (au): = 99975.7976 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3041 Y= -5.1368 Z= -2.6495 Tot= 6.6575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.4560 YY= -250.7418 ZZ= -295.3833 XY= 26.0840 XZ= 33.1729 YZ= -70.8446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.7377 YY= -16.5481 ZZ= -61.1896 XY= 26.0840 XZ= 33.1729 YZ= -70.8446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -944.6122 YYY= -4851.5096 ZZZ= -6279.9256 XYY= -163.3483 XXY= -1167.1274 XXZ= -1064.2143 XZZ= -125.9981 YZZ= -2954.7735 YYZ= -2119.4012 XYZ= 309.5406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7299.5236 YYYY= -71791.5603 ZZZZ= -116835.2116 XXXY= -6715.7241 XXXZ= -3800.0917 YYYX= -6502.3446 YYYZ= -37745.6536 ZZZX= -2406.6094 ZZZY= -58676.9066 XXYY= -10418.2258 XXZZ= -12096.8479 YYZZ= -39433.2096 XXYZ= -8044.7524 YYXZ= 1152.3448 ZZXY= -74.3388 N-N= 2.866378186177D+03 E-N=-9.838319282006D+03 KE= 1.742171323141D+03 Exact polarizability: 267.064 7.895 367.480 -63.920 24.844 440.146 Approx polarizability: 276.244 19.238 381.350 -45.728 21.936 386.804 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2651 -3.5074 -0.0016 0.0014 0.0016 4.6306 Low frequencies --- 7.5461 12.3493 25.0830 Diagonal vibrational polarizability: 383.7718373 336.4097313 79.6158730 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.1105 12.3176 25.0710 Red. masses -- 3.8439 9.4670 9.1650 Frc consts -- 0.0001 0.0008 0.0034 IR Inten -- 0.0987 1.3340 3.1257 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.02 -0.02 0.16 -0.08 0.04 -0.00 -0.04 0.04 2 9 0.01 0.03 -0.04 -0.01 0.12 0.24 0.12 -0.10 -0.25 3 9 0.02 -0.01 0.01 0.04 -0.02 0.00 0.13 0.01 0.27 4 8 -0.02 -0.00 0.00 -0.01 -0.02 -0.04 -0.00 -0.04 0.02 5 1 -0.02 -0.00 0.00 -0.05 -0.00 -0.05 -0.06 -0.01 0.01 6 7 0.02 -0.02 0.01 -0.13 0.02 -0.09 -0.21 0.18 -0.00 7 7 -0.00 -0.01 0.01 -0.11 0.01 -0.08 -0.18 0.11 -0.05 8 7 0.00 -0.02 0.01 -0.05 -0.02 -0.08 -0.07 0.03 -0.01 9 7 -0.00 0.00 0.00 0.07 -0.04 -0.01 0.02 -0.04 0.03 10 7 0.01 -0.02 0.02 -0.25 0.10 -0.15 -0.01 0.08 -0.02 11 6 0.01 -0.01 0.01 -0.15 0.03 -0.08 -0.26 0.20 -0.04 12 6 0.02 -0.02 0.02 -0.06 -0.02 -0.08 -0.09 0.07 0.02 13 6 -0.00 -0.02 0.01 0.01 -0.06 -0.08 0.01 -0.08 -0.00 14 6 -0.01 -0.00 0.00 0.03 -0.04 -0.03 0.02 -0.05 0.04 15 6 -0.00 0.00 -0.01 0.05 -0.01 0.04 0.03 -0.03 0.04 16 6 -0.00 0.02 -0.02 0.02 0.04 0.10 0.05 -0.04 -0.02 17 6 0.01 0.02 -0.03 0.02 0.07 0.18 0.09 -0.07 -0.16 18 6 0.02 0.02 -0.03 0.07 0.07 0.21 0.07 -0.07 -0.21 19 6 0.02 0.01 -0.01 0.07 0.03 0.15 0.07 -0.03 -0.08 20 6 0.01 0.00 -0.00 0.06 0.00 0.07 0.06 -0.03 0.06 21 6 -0.01 0.00 -0.00 0.10 -0.06 0.01 0.03 -0.06 0.04 22 6 -0.02 0.01 -0.00 0.10 -0.06 0.01 0.02 -0.05 0.04 23 6 -0.04 0.02 -0.01 0.13 -0.07 0.03 -0.00 -0.02 0.04 24 6 -0.01 0.01 0.00 0.08 -0.04 0.00 0.01 -0.02 0.03 25 6 0.01 -0.00 0.01 0.02 -0.02 -0.03 0.01 -0.00 0.03 26 6 0.22 -0.08 0.10 0.05 -0.02 -0.01 0.00 0.01 0.03 27 6 0.22 -0.08 0.10 -0.01 0.01 -0.04 -0.00 0.03 0.03 28 6 0.01 -0.01 0.01 -0.11 0.04 -0.09 0.00 0.04 0.01 29 6 -0.20 0.06 -0.07 -0.14 0.04 -0.11 0.01 0.02 -0.00 30 6 -0.20 0.06 -0.07 -0.08 0.02 -0.07 0.01 -0.00 0.01 31 6 0.01 -0.02 0.02 -0.19 0.07 -0.12 -0.01 0.06 -0.01 32 1 0.01 -0.01 0.01 -0.20 0.06 -0.08 -0.35 0.29 -0.06 33 1 0.03 -0.03 0.02 -0.02 -0.04 -0.09 -0.02 0.02 0.05 34 1 -0.01 0.02 -0.02 0.00 0.04 0.09 0.04 -0.04 0.01 35 1 0.02 0.03 -0.03 0.10 0.08 0.27 0.03 -0.06 -0.34 36 1 -0.01 -0.00 0.00 0.13 -0.08 0.00 0.03 -0.06 0.03 37 1 -0.07 0.04 -0.02 0.14 -0.07 0.04 -0.01 -0.01 0.04 38 1 0.41 -0.13 0.17 0.13 -0.05 0.03 0.00 0.01 0.05 39 1 0.39 -0.14 0.17 0.01 0.00 -0.02 -0.01 0.04 0.03 40 1 -0.36 0.11 -0.14 -0.22 0.07 -0.14 0.01 0.02 -0.02 41 1 -0.36 0.12 -0.14 -0.10 0.02 -0.09 0.02 -0.01 0.00 42 1 0.00 -0.02 0.01 0.05 -0.07 -0.07 0.07 -0.12 0.05 43 1 -0.01 -0.02 0.02 0.01 -0.08 -0.12 -0.01 -0.14 -0.09 4 5 6 A A A Frequencies -- 38.2986 46.8617 52.5973 Red. masses -- 8.3773 6.3168 8.1826 Frc consts -- 0.0072 0.0082 0.0133 IR Inten -- 1.7068 0.8332 2.9932 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 -0.08 -0.03 0.10 -0.03 0.06 0.16 -0.15 0.08 2 9 -0.04 -0.04 0.09 -0.05 0.04 -0.01 -0.05 0.13 -0.11 3 9 -0.05 -0.03 0.03 -0.01 -0.07 -0.09 0.01 0.04 0.15 4 8 0.00 -0.07 -0.06 -0.08 0.01 -0.01 -0.13 0.03 -0.08 5 1 -0.02 -0.02 -0.08 -0.16 0.05 -0.03 -0.03 0.02 -0.06 6 7 0.18 0.19 0.07 0.25 -0.06 0.04 0.02 0.01 0.03 7 7 0.00 0.15 -0.07 -0.24 0.16 -0.05 0.17 -0.11 0.01 8 7 0.05 0.06 0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.02 9 7 -0.03 -0.10 -0.03 -0.04 0.03 -0.00 -0.13 -0.03 -0.04 10 7 0.18 0.20 -0.08 -0.05 -0.03 0.03 0.14 0.11 -0.03 11 6 0.09 0.22 -0.04 -0.07 0.13 -0.03 0.19 -0.09 0.02 12 6 0.16 0.08 0.11 0.28 -0.13 0.06 -0.10 0.07 0.04 13 6 0.00 -0.03 0.03 -0.05 -0.03 0.01 -0.08 -0.01 0.02 14 6 -0.01 -0.07 -0.02 -0.06 0.01 -0.01 -0.10 0.01 -0.03 15 6 -0.01 -0.08 0.00 -0.05 0.02 -0.01 -0.09 0.05 0.02 16 6 -0.01 -0.07 -0.01 -0.06 0.03 0.02 -0.09 0.09 -0.00 17 6 -0.03 -0.05 0.08 -0.04 0.03 -0.04 -0.04 0.10 -0.07 18 6 -0.04 -0.06 0.17 -0.01 0.03 -0.13 -0.01 0.09 -0.11 19 6 -0.04 -0.05 0.15 -0.00 -0.00 -0.14 -0.00 0.08 -0.04 20 6 -0.03 -0.05 0.06 -0.02 -0.01 -0.08 -0.04 0.05 0.04 21 6 -0.02 -0.11 -0.00 -0.04 0.02 -0.01 -0.09 -0.02 -0.01 22 6 -0.04 -0.11 -0.02 -0.02 0.02 0.01 -0.06 -0.05 -0.01 23 6 -0.11 -0.05 -0.03 0.12 -0.04 0.07 0.16 -0.15 0.08 24 6 -0.07 -0.07 -0.03 0.04 0.00 0.03 -0.02 -0.08 0.01 25 6 -0.04 -0.02 -0.04 0.02 -0.00 0.03 -0.04 -0.05 -0.01 26 6 -0.02 0.02 0.01 0.01 -0.01 0.02 -0.03 -0.02 0.02 27 6 0.03 0.07 -0.00 -0.00 -0.01 0.02 -0.00 0.02 0.02 28 6 0.05 0.08 -0.06 -0.01 -0.01 0.03 0.02 0.02 -0.03 29 6 0.03 0.04 -0.11 0.00 -0.01 0.04 -0.01 -0.00 -0.06 30 6 -0.02 -0.02 -0.10 0.02 -0.00 0.04 -0.04 -0.04 -0.06 31 6 0.12 0.14 -0.07 -0.03 -0.02 0.03 0.08 0.06 -0.03 32 1 0.07 0.31 -0.10 -0.18 0.23 -0.07 0.33 -0.16 0.01 33 1 0.21 0.03 0.20 0.49 -0.28 0.12 -0.26 0.15 0.05 34 1 -0.00 -0.09 -0.07 -0.09 0.05 0.09 -0.13 0.10 0.04 35 1 -0.03 -0.08 0.25 0.00 0.06 -0.17 -0.02 0.12 -0.18 36 1 -0.03 -0.12 0.02 -0.03 0.02 -0.03 -0.07 -0.04 0.01 37 1 -0.15 -0.03 -0.04 0.20 -0.07 0.11 0.28 -0.21 0.14 38 1 -0.03 0.01 0.06 0.01 -0.00 0.01 -0.05 -0.02 0.05 39 1 0.05 0.11 0.04 -0.01 -0.02 0.01 0.01 0.04 0.04 40 1 0.05 0.04 -0.16 -0.00 -0.01 0.05 -0.00 0.00 -0.10 41 1 -0.03 -0.05 -0.14 0.02 0.00 0.05 -0.05 -0.06 -0.08 42 1 -0.02 -0.04 0.10 -0.02 -0.04 0.03 -0.07 -0.02 0.04 43 1 -0.00 -0.05 0.01 -0.09 -0.05 0.02 -0.11 -0.03 0.04 7 8 9 A A A Frequencies -- 55.3441 84.7804 92.7814 Red. masses -- 9.9740 7.6897 9.8238 Frc consts -- 0.0180 0.0326 0.0498 IR Inten -- 0.7014 4.0517 1.1439 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 -0.03 0.05 -0.03 0.01 0.05 -0.01 0.03 0.04 2 9 0.04 -0.04 0.08 -0.07 0.02 0.18 -0.01 -0.09 -0.01 3 9 0.04 -0.02 -0.04 0.07 -0.16 -0.07 -0.00 0.12 0.36 4 8 0.07 -0.01 0.05 -0.08 -0.08 -0.07 -0.07 -0.02 -0.12 5 1 0.04 -0.01 0.04 -0.05 -0.08 -0.06 -0.09 -0.00 -0.12 6 7 -0.07 -0.00 -0.01 -0.05 0.25 0.03 0.24 -0.11 -0.12 7 7 -0.07 0.03 0.01 0.18 -0.05 -0.10 -0.01 -0.02 -0.17 8 7 0.01 -0.01 -0.00 0.04 -0.03 -0.01 -0.08 0.00 -0.14 9 7 -0.15 0.09 -0.07 0.02 0.04 -0.01 0.10 0.03 -0.00 10 7 0.38 -0.18 0.19 -0.09 -0.13 0.08 -0.03 -0.19 0.11 11 6 -0.12 0.03 0.01 0.13 0.12 -0.08 0.17 -0.08 -0.16 12 6 0.01 -0.03 -0.02 -0.10 0.16 0.07 0.08 -0.06 -0.11 13 6 0.05 -0.00 -0.00 -0.01 -0.13 -0.01 -0.05 -0.05 -0.14 14 6 0.06 -0.01 0.03 -0.04 -0.09 -0.04 -0.03 -0.04 -0.08 15 6 0.06 -0.01 0.00 -0.01 -0.05 -0.03 -0.04 -0.01 0.04 16 6 0.06 -0.02 0.03 -0.04 -0.01 0.07 -0.02 -0.03 0.05 17 6 0.05 -0.03 0.05 -0.02 -0.01 0.03 -0.03 -0.05 0.02 18 6 0.04 -0.03 0.03 0.06 -0.01 -0.15 -0.06 -0.06 0.05 19 6 0.04 -0.02 -0.00 0.07 -0.06 -0.21 -0.07 0.02 0.11 20 6 0.05 -0.02 -0.02 0.03 -0.09 -0.11 -0.07 0.02 0.14 21 6 0.05 0.01 0.01 0.01 -0.06 -0.04 0.06 -0.07 -0.03 22 6 0.01 0.03 -0.01 -0.00 0.00 0.00 0.08 -0.01 0.02 23 6 -0.01 0.02 -0.03 -0.01 0.07 0.05 -0.03 0.11 0.02 24 6 -0.16 0.08 -0.08 0.01 0.08 0.01 0.03 0.10 -0.00 25 6 -0.23 0.10 -0.11 0.02 0.08 0.01 0.01 0.12 -0.01 26 6 -0.19 0.07 -0.10 0.02 0.06 -0.00 -0.00 0.09 -0.04 27 6 -0.11 0.02 -0.06 0.00 0.03 0.00 -0.02 0.06 -0.03 28 6 -0.07 0.01 -0.02 -0.01 0.02 0.04 -0.03 0.05 0.01 29 6 -0.17 0.06 -0.06 -0.00 0.05 0.06 -0.03 0.08 0.03 30 6 -0.26 0.10 -0.10 0.01 0.08 0.05 -0.01 0.12 0.02 31 6 0.16 -0.09 0.08 -0.04 -0.04 0.06 -0.02 -0.05 0.05 32 1 -0.19 0.05 0.02 0.22 0.15 -0.14 0.26 -0.11 -0.18 33 1 0.06 -0.05 -0.04 -0.25 0.21 0.16 0.08 -0.07 -0.08 34 1 0.07 -0.02 0.05 -0.10 0.02 0.20 -0.01 -0.04 0.03 35 1 0.05 -0.03 0.05 0.09 0.06 -0.21 -0.10 -0.09 0.01 36 1 0.04 0.02 0.02 0.06 -0.09 -0.07 0.11 -0.09 -0.07 37 1 0.03 -0.00 -0.02 -0.02 0.09 0.07 -0.10 0.15 0.02 38 1 -0.20 0.08 -0.12 0.03 0.06 -0.02 0.02 0.09 -0.06 39 1 -0.04 -0.01 -0.04 0.00 0.01 -0.01 -0.02 0.03 -0.05 40 1 -0.16 0.05 -0.04 -0.01 0.04 0.08 -0.04 0.08 0.06 41 1 -0.31 0.13 -0.11 0.01 0.10 0.06 -0.01 0.14 0.04 42 1 0.06 0.00 -0.02 0.03 -0.17 0.07 -0.02 -0.07 -0.11 43 1 0.07 0.00 -0.02 -0.07 -0.19 -0.04 -0.06 -0.08 -0.19 10 11 12 A A A Frequencies -- 98.5898 128.4179 146.7194 Red. masses -- 7.5115 9.6260 9.3369 Frc consts -- 0.0430 0.0935 0.1184 IR Inten -- 3.6065 11.3814 6.6142 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 -0.09 0.04 -0.02 -0.03 0.05 -0.01 0.05 2 9 -0.05 -0.08 0.29 -0.09 0.01 0.16 0.04 -0.03 0.06 3 9 0.07 0.04 0.17 0.06 0.10 0.25 0.06 0.02 0.01 4 8 0.01 0.08 0.02 0.02 -0.03 0.04 0.06 -0.02 -0.01 5 1 0.00 0.08 0.01 0.06 -0.06 0.05 0.03 -0.01 -0.01 6 7 0.03 -0.08 -0.01 -0.08 -0.01 0.11 0.07 -0.02 -0.11 7 7 -0.03 0.02 0.04 -0.02 -0.02 0.13 -0.01 0.02 -0.11 8 7 -0.02 0.03 -0.00 0.08 -0.07 0.12 -0.07 0.06 -0.11 9 7 0.05 -0.06 0.04 -0.18 0.10 -0.17 -0.27 0.11 -0.08 10 7 0.10 0.12 -0.08 -0.21 -0.18 -0.08 -0.14 0.31 -0.08 11 6 -0.00 -0.05 0.03 -0.12 0.01 0.13 0.08 -0.03 -0.11 12 6 0.02 -0.02 -0.03 0.04 -0.06 0.10 -0.02 0.03 -0.11 13 6 0.00 0.06 -0.00 0.03 -0.04 0.11 0.01 0.01 -0.09 14 6 0.01 0.07 0.03 -0.00 -0.02 0.00 0.04 -0.01 -0.01 15 6 -0.01 0.09 0.09 -0.02 -0.04 -0.14 0.05 -0.02 -0.03 16 6 -0.01 0.05 0.20 -0.01 -0.05 -0.12 0.06 -0.03 -0.03 17 6 -0.02 -0.02 0.07 -0.04 -0.02 -0.00 0.05 -0.03 0.01 18 6 -0.00 -0.02 -0.26 -0.01 -0.04 0.03 0.05 -0.03 0.03 19 6 0.00 0.01 -0.28 -0.02 0.02 -0.00 0.05 -0.02 -0.00 20 6 -0.01 0.04 -0.02 -0.02 -0.00 -0.02 0.06 -0.01 -0.02 21 6 0.06 0.04 0.05 -0.09 0.03 -0.08 0.00 -0.00 -0.00 22 6 0.05 -0.00 0.02 -0.12 0.05 -0.12 -0.10 0.05 -0.02 23 6 -0.08 -0.02 -0.09 0.03 0.02 -0.04 -0.10 0.04 -0.02 24 6 -0.02 -0.06 -0.02 -0.07 0.07 -0.12 -0.24 0.09 -0.06 25 6 -0.03 -0.08 -0.02 0.03 0.07 -0.10 -0.15 0.01 0.01 26 6 -0.03 -0.06 -0.01 0.09 0.05 -0.08 -0.03 -0.05 0.05 27 6 -0.02 -0.04 -0.02 0.17 0.03 -0.06 0.11 -0.14 0.14 28 6 -0.01 -0.04 -0.04 0.18 0.02 -0.06 0.13 -0.15 0.19 29 6 -0.01 -0.05 -0.06 0.17 0.03 -0.05 0.09 -0.12 0.19 30 6 -0.02 -0.07 -0.04 0.10 0.05 -0.08 -0.05 -0.03 0.11 31 6 0.03 0.02 -0.06 0.04 -0.04 -0.07 0.02 -0.01 0.10 32 1 -0.00 -0.08 0.05 -0.21 0.05 0.14 0.14 -0.06 -0.11 33 1 0.04 -0.03 -0.06 0.10 -0.10 0.09 -0.05 0.05 -0.11 34 1 -0.04 0.09 0.43 -0.00 -0.05 -0.11 0.07 -0.03 -0.02 35 1 -0.02 0.05 -0.46 -0.01 -0.06 0.07 0.06 -0.04 0.06 36 1 0.06 0.03 0.06 -0.14 0.07 -0.07 -0.00 -0.00 0.01 37 1 -0.14 -0.01 -0.15 0.14 -0.02 0.02 -0.03 0.00 0.01 38 1 -0.02 -0.07 0.00 0.06 0.06 -0.10 -0.07 -0.03 0.01 39 1 -0.02 -0.03 -0.00 0.19 0.02 -0.05 0.16 -0.19 0.14 40 1 -0.01 -0.05 -0.07 0.20 0.02 -0.04 0.13 -0.14 0.23 41 1 -0.02 -0.09 -0.06 0.08 0.06 -0.10 -0.10 0.01 0.11 42 1 0.03 0.05 -0.01 0.02 -0.03 0.10 0.02 0.00 -0.09 43 1 -0.01 0.05 -0.00 0.00 -0.03 0.16 0.05 0.00 -0.17 13 14 15 A A A Frequencies -- 159.0772 173.4543 191.3320 Red. masses -- 7.9292 7.8359 9.6369 Frc consts -- 0.1182 0.1389 0.2079 IR Inten -- 12.7162 1.8905 1.8753 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.14 -0.05 -0.10 -0.05 0.02 -0.10 -0.07 0.02 2 9 -0.07 0.01 0.04 -0.10 0.14 0.12 0.10 -0.19 0.14 3 9 0.02 0.03 0.13 0.10 -0.00 0.09 0.03 0.28 -0.10 4 8 -0.05 -0.04 0.01 0.21 -0.06 0.10 -0.12 0.08 -0.27 5 1 -0.05 -0.07 0.02 0.19 -0.08 0.10 -0.01 0.16 -0.28 6 7 -0.03 0.06 0.05 0.05 -0.08 -0.09 -0.07 0.01 -0.01 7 7 0.03 -0.07 -0.03 -0.03 0.10 0.02 0.04 -0.06 -0.01 8 7 0.08 -0.13 0.03 -0.07 0.17 -0.06 0.13 -0.12 0.00 9 7 0.08 0.11 0.00 -0.02 -0.05 -0.00 -0.08 -0.05 -0.03 10 7 0.21 0.26 -0.05 0.06 -0.04 0.11 0.01 -0.01 0.12 11 6 -0.03 0.04 -0.01 0.03 -0.05 -0.00 -0.08 0.02 -0.02 12 6 0.03 -0.05 0.08 -0.02 0.06 -0.13 0.06 -0.08 -0.00 13 6 0.01 -0.13 0.02 0.02 0.14 -0.05 0.06 -0.05 0.01 14 6 -0.02 -0.04 -0.04 0.06 -0.00 0.01 0.01 0.02 -0.08 15 6 -0.02 -0.05 -0.14 -0.00 -0.10 -0.17 0.12 0.12 -0.07 16 6 -0.02 -0.06 -0.14 0.00 -0.08 -0.22 0.17 0.06 -0.09 17 6 -0.04 -0.03 -0.03 -0.01 0.00 -0.07 0.08 -0.02 -0.01 18 6 -0.02 -0.04 0.08 0.08 -0.02 -0.02 -0.01 -0.01 -0.01 19 6 -0.03 -0.00 0.03 0.08 -0.02 -0.06 -0.03 0.05 -0.05 20 6 -0.03 -0.03 -0.04 0.04 -0.07 -0.08 0.07 0.17 -0.05 21 6 -0.03 0.06 -0.09 -0.12 0.00 -0.05 -0.03 -0.05 -0.04 22 6 0.02 0.13 -0.03 -0.11 -0.03 -0.04 -0.13 -0.04 -0.06 23 6 0.14 0.07 -0.01 0.09 -0.08 0.10 0.06 -0.09 0.10 24 6 0.13 0.06 0.01 0.08 -0.07 0.07 0.02 -0.06 0.06 25 6 0.06 -0.02 0.03 0.07 -0.04 0.07 0.03 -0.04 0.08 26 6 0.01 -0.07 -0.05 0.01 0.01 0.07 -0.01 0.01 0.10 27 6 -0.11 -0.14 -0.05 -0.08 0.06 0.03 -0.05 0.06 0.07 28 6 -0.17 -0.14 0.02 -0.11 0.07 0.00 -0.07 0.07 0.05 29 6 -0.14 -0.09 0.08 -0.07 0.04 -0.00 -0.05 0.03 0.03 30 6 -0.03 -0.02 0.09 0.02 -0.02 0.04 0.00 -0.02 0.06 31 6 -0.06 -0.05 0.01 -0.05 0.05 0.03 -0.05 0.06 0.07 32 1 -0.07 0.12 -0.05 0.07 -0.14 0.06 -0.18 0.08 -0.02 33 1 0.05 -0.08 0.14 -0.02 0.09 -0.21 0.12 -0.11 0.00 34 1 -0.00 -0.07 -0.20 -0.03 -0.07 -0.22 0.24 0.05 -0.10 35 1 -0.01 -0.07 0.19 0.11 -0.01 0.05 -0.02 -0.05 0.06 36 1 -0.03 0.10 -0.18 -0.25 0.09 -0.03 0.03 -0.14 0.04 37 1 0.17 0.04 -0.01 0.16 -0.10 0.15 0.15 -0.12 0.15 38 1 0.06 -0.07 -0.11 0.02 -0.00 0.10 -0.02 0.01 0.14 39 1 -0.13 -0.20 -0.11 -0.12 0.08 0.02 -0.07 0.08 0.07 40 1 -0.20 -0.09 0.15 -0.09 0.05 -0.04 -0.05 0.04 -0.01 41 1 -0.00 0.04 0.15 0.04 -0.03 0.05 0.02 -0.04 0.06 42 1 0.06 -0.15 0.03 -0.04 0.16 -0.03 0.04 -0.03 -0.04 43 1 -0.06 -0.17 0.07 0.12 0.18 -0.12 0.04 -0.03 0.09 16 17 18 A A A Frequencies -- 210.6025 229.1230 256.9959 Red. masses -- 6.4840 7.2374 8.2237 Frc consts -- 0.1694 0.2239 0.3200 IR Inten -- 1.6180 3.6078 8.9144 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.08 0.06 -0.09 -0.07 0.12 -0.05 -0.12 0.12 2 9 -0.08 0.11 -0.03 0.07 -0.06 0.02 -0.04 0.06 0.04 3 9 -0.06 -0.06 0.05 0.02 0.04 -0.07 -0.08 0.23 -0.07 4 8 0.12 -0.00 -0.20 -0.08 -0.03 -0.07 0.11 -0.03 0.35 5 1 0.24 0.07 -0.20 -0.01 0.01 -0.08 -0.08 -0.21 0.37 6 7 -0.11 -0.03 -0.05 0.04 -0.07 0.05 0.02 0.09 0.00 7 7 0.10 0.03 0.10 -0.08 0.09 0.11 0.02 -0.11 -0.15 8 7 0.25 -0.00 0.01 -0.14 0.15 0.06 0.02 -0.17 -0.04 9 7 0.10 -0.05 -0.02 0.00 0.04 -0.10 0.09 -0.08 0.01 10 7 -0.02 0.10 0.01 0.12 0.06 -0.13 0.01 0.02 -0.07 11 6 -0.13 0.01 0.07 0.03 -0.05 0.11 0.02 0.05 -0.12 12 6 0.13 -0.03 -0.09 -0.08 0.07 0.03 0.02 -0.07 0.05 13 6 0.09 0.11 0.01 -0.07 0.06 0.05 0.04 -0.07 -0.05 14 6 0.04 0.00 -0.09 -0.04 -0.06 0.01 0.06 0.03 0.07 15 6 -0.06 -0.03 0.01 0.04 0.02 0.03 0.02 0.03 -0.04 16 6 -0.08 -0.00 0.01 0.05 0.02 0.05 0.02 0.05 -0.08 17 6 -0.05 0.03 -0.03 0.05 0.00 0.02 -0.00 0.05 -0.07 18 6 -0.04 0.03 -0.08 0.03 0.00 -0.01 -0.05 0.05 -0.13 19 6 -0.03 0.02 -0.00 0.04 -0.00 0.00 -0.06 0.07 -0.01 20 6 -0.07 -0.02 0.04 0.05 0.02 0.01 -0.03 0.09 -0.01 21 6 0.03 -0.11 -0.04 -0.01 -0.10 0.00 0.00 0.02 0.03 22 6 0.09 -0.11 0.01 -0.06 -0.07 -0.05 0.05 -0.11 0.02 23 6 -0.10 0.06 0.00 0.01 0.07 0.12 -0.11 0.03 0.06 24 6 -0.02 0.05 -0.02 0.06 0.11 -0.02 0.00 0.02 0.01 25 6 -0.03 0.07 -0.02 0.11 0.13 -0.06 -0.00 0.06 -0.03 26 6 -0.01 0.03 -0.03 0.11 0.01 -0.17 0.01 0.01 -0.07 27 6 0.01 -0.04 0.01 -0.00 -0.12 -0.16 0.01 -0.05 -0.05 28 6 0.00 -0.05 0.08 -0.07 -0.13 -0.08 0.02 -0.06 -0.02 29 6 -0.02 -0.01 0.09 -0.03 -0.02 0.04 0.00 -0.01 0.01 30 6 -0.04 0.06 0.05 0.07 0.11 0.01 -0.01 0.05 -0.02 31 6 -0.01 -0.03 0.07 -0.05 -0.14 -0.09 0.02 -0.06 -0.03 32 1 -0.30 0.03 0.14 0.10 -0.14 0.14 0.03 0.15 -0.21 33 1 0.23 -0.06 -0.20 -0.11 0.10 -0.02 0.01 -0.10 0.17 34 1 -0.12 0.01 0.04 0.05 0.03 0.08 0.00 0.06 -0.04 35 1 -0.07 0.05 -0.20 0.03 0.02 -0.05 -0.10 0.04 -0.23 36 1 0.01 -0.09 -0.04 0.04 -0.16 0.06 -0.10 0.08 0.07 37 1 -0.20 0.13 -0.00 0.02 0.13 0.21 -0.20 0.10 0.08 38 1 0.00 0.04 -0.06 0.19 0.02 -0.27 0.03 0.02 -0.11 39 1 0.03 -0.09 -0.02 -0.01 -0.20 -0.23 0.02 -0.07 -0.07 40 1 -0.02 -0.02 0.14 -0.09 -0.03 0.17 -0.01 -0.02 0.06 41 1 -0.05 0.11 0.08 0.09 0.18 0.08 -0.02 0.08 -0.00 42 1 -0.01 0.16 -0.01 -0.15 0.07 0.11 0.05 -0.04 -0.17 43 1 0.10 0.19 0.14 0.01 0.08 -0.04 0.04 -0.03 0.03 19 20 21 A A A Frequencies -- 263.2660 287.8237 302.1332 Red. masses -- 8.0964 6.8094 5.6497 Frc consts -- 0.3306 0.3324 0.3039 IR Inten -- 1.0529 0.9739 33.3888 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.01 -0.02 -0.14 0.05 0.03 0.02 -0.02 0.14 2 9 -0.06 0.03 0.06 0.02 -0.04 -0.01 -0.05 -0.03 -0.04 3 9 0.04 0.17 -0.05 0.03 -0.08 0.03 0.13 -0.03 0.03 4 8 -0.11 -0.05 -0.08 -0.03 0.06 0.02 -0.14 0.14 0.03 5 1 -0.03 -0.02 -0.08 -0.05 0.05 0.02 -0.15 0.10 0.04 6 7 0.04 -0.04 0.10 -0.02 0.01 -0.05 -0.03 -0.00 -0.06 7 7 -0.09 0.05 0.09 0.04 0.00 -0.02 0.06 0.02 0.00 8 7 -0.16 0.09 0.07 0.07 -0.00 -0.03 0.09 0.02 -0.03 9 7 0.27 -0.11 0.11 0.06 -0.02 0.06 0.02 -0.01 0.08 10 7 -0.12 0.04 0.01 -0.11 0.02 -0.12 0.05 -0.06 -0.07 11 6 0.03 -0.04 0.10 -0.01 0.01 -0.02 -0.02 0.00 -0.01 12 6 -0.09 0.05 0.09 0.04 -0.00 -0.06 0.05 0.01 -0.08 13 6 -0.07 -0.01 0.05 0.02 0.02 -0.01 0.01 0.02 -0.01 14 6 -0.05 -0.07 -0.03 -0.00 0.06 0.00 -0.04 0.12 -0.01 15 6 0.04 -0.03 -0.13 -0.01 0.02 0.03 -0.02 0.04 -0.01 16 6 0.05 -0.03 -0.22 -0.00 0.00 0.02 -0.00 -0.01 -0.10 17 6 -0.00 -0.01 -0.09 -0.00 -0.01 0.03 -0.06 -0.03 0.02 18 6 0.01 -0.03 0.01 0.01 -0.00 0.05 -0.00 -0.04 0.19 19 6 0.01 -0.05 -0.06 0.01 -0.01 -0.01 -0.00 -0.11 -0.16 20 6 0.05 0.01 -0.09 0.01 -0.00 0.01 0.06 0.00 -0.10 21 6 0.02 -0.05 -0.04 -0.05 0.04 0.01 -0.05 0.08 0.03 22 6 0.19 -0.06 0.06 -0.06 0.03 0.01 0.04 -0.00 0.08 23 6 -0.07 0.03 -0.09 0.25 -0.10 0.19 -0.18 0.06 0.03 24 6 0.04 -0.03 0.01 0.14 -0.04 0.09 -0.07 0.02 0.03 25 6 -0.11 0.02 -0.04 -0.09 0.04 -0.04 -0.01 -0.02 0.03 26 6 -0.14 0.05 -0.02 -0.19 0.05 -0.11 0.03 -0.06 0.02 27 6 0.02 0.02 0.05 0.02 -0.03 -0.03 -0.00 -0.02 -0.02 28 6 0.13 -0.02 0.10 0.22 -0.10 0.04 -0.02 -0.01 -0.09 29 6 0.01 -0.00 0.03 -0.01 0.00 -0.03 0.03 -0.01 -0.05 30 6 -0.14 0.03 -0.03 -0.18 0.07 -0.10 0.05 -0.04 -0.02 31 6 0.10 -0.00 0.09 0.20 -0.10 0.02 -0.01 -0.01 -0.11 32 1 0.12 -0.09 0.10 -0.05 0.01 -0.01 -0.07 -0.00 0.02 33 1 -0.13 0.07 0.09 0.06 -0.01 -0.08 0.08 0.01 -0.13 34 1 0.07 -0.05 -0.29 0.01 -0.00 0.00 0.08 -0.04 -0.20 35 1 0.05 -0.04 0.15 0.03 -0.00 0.11 0.15 -0.04 0.60 36 1 0.05 -0.04 -0.12 -0.08 0.05 0.05 -0.09 0.12 0.02 37 1 -0.24 0.09 -0.18 0.36 -0.14 0.25 -0.28 0.12 -0.00 38 1 -0.20 0.06 -0.02 -0.33 0.10 -0.19 0.08 -0.07 0.03 39 1 0.05 0.01 0.06 0.02 -0.03 -0.02 0.00 0.01 0.02 40 1 0.03 -0.00 0.01 -0.03 0.00 -0.01 0.04 -0.02 -0.03 41 1 -0.20 0.05 -0.06 -0.28 0.10 -0.15 0.07 -0.08 -0.04 42 1 -0.13 -0.01 0.11 0.07 -0.00 -0.01 0.09 -0.02 0.02 43 1 -0.02 -0.00 -0.02 -0.02 -0.01 -0.00 -0.07 -0.04 -0.00 22 23 24 A A A Frequencies -- 312.7368 322.9030 347.7155 Red. masses -- 7.7178 7.0670 5.7660 Frc consts -- 0.4447 0.4341 0.4107 IR Inten -- 10.5837 4.0805 18.9516 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.14 0.15 -0.02 0.07 0.04 0.00 -0.03 0.00 2 9 -0.01 0.05 0.12 -0.05 0.09 -0.14 -0.00 -0.01 0.02 3 9 -0.10 0.00 -0.04 0.06 0.23 -0.01 0.03 -0.15 0.03 4 8 0.03 -0.04 -0.17 0.22 -0.18 -0.12 0.21 0.15 -0.19 5 1 0.12 0.08 -0.19 0.29 -0.08 -0.14 0.19 0.32 -0.24 6 7 -0.00 -0.01 -0.01 0.00 0.01 0.04 0.04 0.03 0.11 7 7 -0.00 -0.00 -0.01 -0.03 -0.04 -0.03 -0.11 -0.12 -0.10 8 7 -0.01 -0.00 -0.00 -0.03 -0.06 0.02 -0.16 -0.15 0.03 9 7 -0.04 0.10 0.15 -0.04 0.06 0.04 0.02 -0.03 0.01 10 7 0.03 -0.11 -0.14 0.00 -0.04 -0.05 0.01 0.01 -0.01 11 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.03 0.01 -0.06 12 6 -0.00 -0.01 -0.01 -0.01 -0.04 0.06 -0.11 -0.08 0.17 13 6 0.02 -0.00 0.01 -0.04 0.05 0.01 -0.01 0.11 0.01 14 6 0.02 -0.06 0.01 -0.00 -0.12 -0.01 0.04 0.17 0.03 15 6 0.02 -0.06 -0.02 0.02 -0.01 0.03 -0.03 0.04 0.02 16 6 0.05 -0.06 -0.14 -0.08 0.04 0.22 0.03 -0.02 -0.10 17 6 0.08 -0.02 -0.14 -0.09 0.00 0.13 0.01 -0.01 -0.02 18 6 0.02 -0.01 -0.20 -0.02 -0.02 0.11 0.01 -0.01 0.05 19 6 0.02 0.07 0.19 -0.02 -0.13 -0.21 0.00 0.01 -0.04 20 6 -0.02 -0.01 0.11 0.05 -0.01 -0.12 -0.01 0.02 0.02 21 6 -0.01 -0.05 0.03 0.04 -0.07 -0.01 -0.06 0.06 0.04 22 6 -0.01 0.11 0.14 -0.03 0.05 0.04 -0.01 -0.03 0.01 23 6 -0.05 0.06 0.09 0.03 0.00 0.06 -0.03 -0.00 0.00 24 6 -0.05 0.04 0.09 -0.00 0.01 0.04 -0.00 -0.01 0.01 25 6 -0.06 -0.09 0.07 -0.02 -0.04 0.03 0.02 0.04 -0.01 26 6 -0.04 -0.11 0.05 -0.03 -0.04 0.03 0.02 0.03 -0.03 27 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.02 28 6 0.04 -0.01 -0.13 0.02 -0.00 -0.04 -0.00 -0.01 0.00 29 6 0.05 -0.02 -0.12 0.01 -0.01 -0.05 -0.00 0.01 0.02 30 6 0.01 -0.10 -0.06 -0.01 -0.04 -0.03 0.01 0.05 0.01 31 6 0.06 -0.00 -0.17 0.03 0.00 -0.05 -0.01 -0.03 0.01 32 1 -0.01 -0.00 -0.01 -0.01 0.05 -0.05 0.12 0.08 -0.16 33 1 0.00 -0.01 -0.01 -0.02 -0.06 0.11 -0.16 -0.10 0.33 34 1 0.01 -0.05 -0.12 -0.05 0.03 0.24 0.07 -0.03 -0.15 35 1 -0.13 -0.05 -0.53 0.11 0.04 0.36 0.03 -0.02 0.13 36 1 0.01 -0.03 -0.05 0.16 -0.16 -0.02 -0.15 0.11 0.07 37 1 -0.06 0.06 0.07 0.07 -0.02 0.07 -0.06 0.01 -0.01 38 1 -0.04 -0.12 0.08 -0.05 -0.04 0.03 0.04 0.03 -0.05 39 1 -0.02 0.07 0.09 -0.01 0.03 0.04 0.01 -0.03 -0.04 40 1 0.06 -0.02 -0.13 0.01 -0.01 -0.06 -0.01 0.01 0.05 41 1 0.01 -0.20 -0.14 -0.02 -0.08 -0.06 0.01 0.07 0.02 42 1 -0.02 0.01 -0.01 -0.21 0.15 -0.11 0.03 0.17 -0.25 43 1 0.06 0.02 -0.01 0.10 0.21 0.10 0.01 0.19 0.13 25 26 27 A A A Frequencies -- 385.1076 404.6126 408.8143 Red. masses -- 8.2605 2.7034 2.9464 Frc consts -- 0.7218 0.2608 0.2901 IR Inten -- 3.3648 17.1992 0.3491 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 2 9 -0.16 0.29 -0.03 0.04 -0.03 0.02 -0.00 -0.01 0.00 3 9 -0.00 0.14 -0.07 0.04 0.02 -0.00 0.01 -0.00 -0.00 4 8 -0.14 0.16 -0.03 -0.07 -0.03 0.05 -0.00 -0.00 0.00 5 1 -0.25 0.24 -0.07 -0.12 -0.08 0.06 -0.00 -0.01 0.00 6 7 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.00 0.00 -0.00 7 7 0.01 -0.01 -0.01 0.03 -0.04 -0.03 0.00 -0.00 -0.00 8 7 0.00 -0.01 -0.01 0.05 -0.06 -0.01 0.00 -0.00 -0.00 9 7 -0.08 -0.00 -0.01 0.02 -0.00 0.01 -0.00 0.00 0.00 10 7 0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 11 6 0.01 -0.00 -0.01 -0.02 0.03 -0.03 -0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.01 0.03 -0.03 0.01 0.00 -0.00 0.00 13 6 0.05 -0.00 0.00 -0.15 0.21 -0.02 -0.01 0.01 -0.00 14 6 0.06 0.08 0.07 -0.10 -0.00 -0.04 -0.01 -0.00 -0.00 15 6 0.05 -0.01 0.15 -0.04 -0.04 -0.02 -0.00 -0.00 0.00 16 6 0.03 -0.20 0.05 -0.02 -0.04 0.04 -0.00 0.01 -0.01 17 6 0.03 -0.24 -0.06 0.04 -0.03 -0.03 -0.00 0.01 -0.01 18 6 0.05 -0.27 -0.08 0.09 -0.03 -0.01 0.00 0.01 -0.00 19 6 -0.00 -0.23 0.05 0.08 0.00 0.07 0.00 -0.00 0.00 20 6 0.10 -0.04 0.12 0.05 -0.04 0.01 0.01 -0.00 0.00 21 6 0.08 0.02 0.12 -0.04 0.01 -0.01 -0.00 -0.00 0.00 22 6 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.01 -0.00 0.00 23 6 0.07 -0.07 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.00 24 6 -0.03 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 25 6 0.02 0.06 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 0.03 0.05 -0.04 0.01 -0.00 0.00 -0.18 0.06 -0.08 27 6 0.03 -0.01 -0.03 -0.01 0.01 -0.01 0.19 -0.06 0.08 28 6 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.01 0.02 0.03 0.01 -0.00 0.00 -0.18 0.06 -0.08 30 6 0.03 0.06 0.01 -0.01 0.00 -0.01 0.19 -0.06 0.08 31 6 -0.03 -0.03 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 0.01 0.00 -0.02 -0.05 0.07 -0.05 -0.00 0.00 -0.00 33 1 -0.00 -0.01 -0.00 0.04 -0.05 0.04 0.00 -0.00 0.00 34 1 0.16 -0.22 0.12 -0.05 -0.02 0.13 -0.01 0.01 -0.01 35 1 -0.02 -0.33 -0.14 0.06 -0.04 -0.05 0.01 0.01 0.01 36 1 0.04 0.02 0.17 -0.04 0.01 -0.03 0.00 -0.00 -0.00 37 1 0.14 -0.12 0.01 -0.04 0.02 -0.03 0.03 -0.01 0.01 38 1 0.04 0.05 -0.08 0.02 -0.01 0.01 -0.41 0.13 -0.17 39 1 0.04 -0.04 -0.05 -0.03 0.01 -0.01 0.40 -0.13 0.17 40 1 -0.02 0.02 0.06 0.02 -0.01 0.01 -0.40 0.13 -0.17 41 1 0.05 0.08 0.05 -0.03 0.01 -0.01 0.39 -0.12 0.16 42 1 0.10 -0.01 -0.03 -0.48 0.39 -0.21 -0.04 0.03 -0.01 43 1 0.04 -0.02 -0.02 0.07 0.53 0.25 0.01 0.04 0.02 28 29 30 A A A Frequencies -- 418.4716 457.9446 463.5226 Red. masses -- 8.2185 7.4186 4.7352 Frc consts -- 0.8480 0.9166 0.5994 IR Inten -- 111.0311 1.2797 0.0099 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.06 0.06 0.07 -0.07 0.07 -0.02 0.01 2 9 0.17 0.18 -0.04 0.11 0.04 0.02 -0.03 -0.03 -0.01 3 9 -0.14 -0.01 0.06 -0.09 0.02 0.03 0.04 0.04 -0.03 4 8 -0.06 0.07 -0.01 -0.00 -0.10 -0.03 0.06 -0.01 -0.04 5 1 -0.07 0.03 0.00 0.14 -0.05 -0.03 0.13 0.04 -0.05 6 7 0.01 -0.00 0.03 -0.01 -0.00 -0.05 -0.00 -0.01 -0.02 7 7 -0.03 -0.00 0.01 0.04 0.01 -0.02 0.01 0.01 -0.00 8 7 -0.03 -0.00 0.01 0.04 0.01 -0.01 0.01 0.02 -0.00 9 7 0.06 0.00 -0.04 -0.08 -0.14 0.23 -0.04 -0.03 0.05 10 7 -0.02 -0.01 0.00 0.06 0.01 -0.06 -0.07 0.03 -0.05 11 6 0.01 -0.00 0.02 -0.01 0.00 -0.03 -0.00 -0.01 -0.01 12 6 -0.02 0.00 0.03 0.04 -0.00 -0.06 0.01 0.01 -0.03 13 6 0.03 -0.01 -0.01 -0.04 -0.02 0.03 0.01 -0.08 0.02 14 6 0.02 0.05 -0.04 -0.05 -0.07 0.06 -0.03 0.02 0.01 15 6 0.01 -0.03 -0.18 -0.01 -0.03 0.01 -0.02 0.00 -0.03 16 6 0.07 -0.21 0.15 0.05 -0.04 -0.06 -0.06 -0.00 0.11 17 6 0.18 -0.13 0.16 0.08 0.03 0.06 -0.02 -0.03 -0.03 18 6 0.10 -0.17 0.10 0.01 0.02 0.05 0.04 -0.03 -0.02 19 6 -0.01 0.31 -0.13 -0.02 0.09 -0.15 0.04 0.02 0.11 20 6 -0.20 -0.01 -0.21 -0.09 -0.01 -0.06 0.05 0.01 -0.01 21 6 -0.00 0.06 -0.08 -0.09 -0.01 0.07 -0.13 0.07 -0.02 22 6 -0.00 0.01 -0.06 -0.06 0.03 0.14 -0.13 0.06 -0.02 23 6 -0.05 0.06 0.01 -0.04 -0.21 -0.02 -0.17 0.02 -0.07 24 6 0.04 0.03 -0.01 -0.12 -0.18 0.10 0.04 -0.07 0.06 25 6 -0.00 -0.06 0.02 -0.03 0.18 -0.02 0.22 -0.03 0.09 26 6 -0.05 -0.03 0.03 0.07 0.12 -0.07 0.02 0.03 -0.02 27 6 -0.01 0.00 0.03 0.07 -0.02 -0.04 -0.11 0.04 -0.06 28 6 0.02 0.00 0.01 -0.03 -0.02 -0.03 0.07 -0.03 0.03 29 6 -0.03 -0.02 -0.03 0.05 0.08 0.09 -0.13 0.07 -0.04 30 6 -0.01 -0.06 -0.00 0.06 0.20 0.02 0.03 0.05 0.01 31 6 0.04 0.03 0.00 -0.12 -0.13 -0.04 0.18 -0.10 0.08 32 1 0.03 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.02 0.01 33 1 -0.03 0.01 0.05 0.07 -0.01 -0.09 0.02 0.01 -0.05 34 1 0.09 -0.19 0.35 0.03 -0.05 -0.16 -0.08 0.02 0.30 35 1 -0.12 -0.33 -0.16 -0.01 -0.01 0.05 0.02 -0.05 -0.05 36 1 -0.05 0.10 -0.09 -0.05 -0.01 0.02 -0.15 0.07 0.00 37 1 -0.10 0.11 0.04 -0.03 -0.33 -0.20 -0.26 0.03 -0.16 38 1 -0.10 -0.03 0.05 0.18 0.12 -0.17 -0.09 0.07 -0.10 39 1 -0.01 0.02 0.05 0.14 -0.08 -0.05 -0.28 0.08 -0.15 40 1 -0.05 -0.00 -0.08 0.06 0.05 0.24 -0.33 0.12 -0.08 41 1 -0.01 -0.09 -0.02 0.10 0.23 0.08 -0.09 0.10 -0.03 42 1 0.07 -0.03 -0.00 -0.09 -0.01 0.06 0.18 -0.17 0.11 43 1 -0.01 -0.05 -0.02 -0.01 0.00 0.01 -0.13 -0.24 -0.06 31 32 33 A A A Frequencies -- 477.9558 515.6375 537.5634 Red. masses -- 4.5369 4.9524 5.7499 Frc consts -- 0.6106 0.7758 0.9790 IR Inten -- 2.6057 34.3971 8.6964 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.04 0.01 0.06 2 9 -0.06 -0.07 -0.02 0.01 -0.06 -0.06 0.08 0.03 -0.01 3 9 0.08 0.05 -0.04 -0.01 0.07 0.02 -0.04 0.05 -0.01 4 8 0.07 0.03 -0.03 -0.09 0.12 -0.02 0.00 0.00 -0.03 5 1 0.07 0.06 -0.04 -0.33 0.23 -0.08 0.20 0.03 -0.01 6 7 -0.00 -0.01 0.00 0.01 0.00 0.02 -0.00 -0.00 -0.04 7 7 -0.00 0.01 0.01 -0.03 -0.02 -0.01 0.02 0.00 -0.02 8 7 -0.01 0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.00 9 7 0.09 -0.06 0.05 -0.05 -0.02 0.01 0.12 0.01 0.02 10 7 0.07 -0.02 0.02 -0.00 -0.00 -0.03 -0.01 0.05 0.15 11 6 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.03 12 6 -0.01 0.01 -0.00 -0.03 -0.00 0.02 0.02 -0.01 -0.03 13 6 0.01 -0.07 0.01 0.13 0.05 -0.02 -0.01 -0.03 0.05 14 6 -0.03 0.06 -0.03 0.13 0.01 0.06 -0.01 -0.01 0.08 15 6 -0.04 -0.01 -0.12 0.04 -0.17 -0.17 -0.03 -0.03 0.06 16 6 -0.11 -0.00 0.16 -0.08 -0.02 0.00 0.02 -0.06 -0.04 17 6 -0.04 -0.04 -0.05 -0.10 0.09 0.23 -0.01 0.03 0.23 18 6 0.08 -0.04 -0.02 -0.01 0.12 -0.08 -0.01 0.04 -0.06 19 6 0.07 0.07 0.19 0.06 -0.05 0.09 0.02 -0.14 -0.05 20 6 0.06 -0.00 -0.07 0.00 -0.21 -0.12 0.04 -0.04 0.13 21 6 -0.09 0.09 -0.06 0.09 -0.01 0.03 -0.20 0.05 0.00 22 6 -0.01 0.02 -0.01 0.05 -0.01 0.02 -0.20 0.06 -0.06 23 6 0.03 -0.04 0.03 -0.01 -0.04 0.01 -0.04 0.05 -0.03 24 6 -0.02 -0.02 0.01 -0.04 -0.02 0.02 0.11 -0.01 -0.04 25 6 -0.17 0.06 -0.07 0.02 0.01 0.03 -0.01 -0.05 -0.13 26 6 -0.02 0.01 -0.01 0.01 0.01 0.02 -0.00 -0.01 -0.12 27 6 0.10 -0.03 0.04 -0.02 0.01 0.00 0.09 -0.01 -0.08 28 6 -0.05 0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.02 0.05 29 6 0.10 -0.03 0.05 -0.02 0.03 0.01 0.04 -0.11 -0.05 30 6 -0.02 0.02 -0.01 0.01 0.03 0.02 -0.03 -0.08 -0.10 31 6 -0.16 0.04 -0.07 0.03 -0.04 -0.01 -0.10 0.11 0.08 32 1 0.01 -0.02 0.02 0.03 0.01 -0.02 -0.02 0.00 -0.02 33 1 -0.01 0.01 -0.01 -0.05 0.00 0.05 0.04 -0.02 -0.06 34 1 -0.16 0.05 0.47 -0.15 -0.03 -0.21 0.10 -0.12 -0.36 35 1 0.03 -0.07 -0.06 0.04 0.34 -0.40 0.03 0.21 -0.31 36 1 -0.15 0.14 -0.07 -0.08 0.15 -0.03 -0.27 0.07 0.07 37 1 -0.01 -0.03 0.01 0.02 -0.07 -0.01 -0.18 0.14 -0.04 38 1 0.09 -0.02 0.03 0.00 0.02 -0.01 -0.00 -0.02 -0.07 39 1 0.26 -0.09 0.11 -0.05 0.02 0.00 0.13 -0.10 -0.12 40 1 0.25 -0.08 0.12 -0.05 0.03 0.02 0.12 -0.10 -0.14 41 1 0.08 -0.01 0.04 0.00 0.03 0.01 -0.02 -0.05 -0.07 42 1 0.22 -0.18 0.10 0.05 0.11 -0.12 0.04 -0.05 0.07 43 1 -0.17 -0.26 -0.06 0.23 0.14 0.00 -0.03 -0.07 -0.00 34 35 36 A A A Frequencies -- 542.2157 559.2920 571.9371 Red. masses -- 7.6834 3.4508 4.4482 Frc consts -- 1.3309 0.6360 0.8573 IR Inten -- 5.5087 130.6526 3.1855 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.13 0.13 -0.00 0.02 0.01 -0.03 0.00 -0.02 2 9 -0.04 -0.02 0.01 -0.12 -0.03 -0.07 0.06 -0.02 0.02 3 9 0.01 -0.02 0.01 0.09 -0.05 -0.03 -0.03 0.07 -0.02 4 8 -0.01 0.00 -0.00 -0.02 -0.02 0.02 0.07 0.02 -0.01 5 1 -0.14 0.03 -0.02 0.44 -0.24 0.14 0.25 -0.03 0.03 6 7 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.00 -0.00 7 7 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.03 0.00 0.01 8 7 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 9 7 -0.11 -0.03 0.03 -0.02 -0.02 0.01 -0.02 0.02 -0.01 10 7 -0.08 0.13 0.20 -0.00 0.01 -0.01 -0.09 -0.01 -0.01 11 6 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 12 6 -0.01 0.00 0.02 0.01 -0.00 0.01 0.02 -0.00 -0.01 13 6 0.02 0.02 -0.02 -0.03 0.01 -0.02 -0.11 -0.05 0.00 14 6 0.02 -0.00 -0.03 -0.02 -0.02 -0.02 -0.11 0.09 -0.05 15 6 0.02 -0.01 -0.05 0.02 0.10 -0.04 -0.09 -0.03 0.03 16 6 -0.02 0.04 0.02 0.04 -0.04 -0.05 -0.05 -0.07 -0.04 17 6 0.01 0.00 -0.15 -0.13 -0.08 0.22 0.02 0.01 0.06 18 6 0.01 -0.01 0.04 0.03 -0.06 -0.02 0.07 0.02 -0.01 19 6 -0.01 0.08 0.04 0.03 0.17 0.02 0.07 -0.02 -0.03 20 6 -0.03 -0.01 -0.12 0.05 0.14 0.06 0.02 -0.04 0.03 21 6 0.13 -0.02 0.01 0.05 -0.04 -0.02 -0.04 0.03 0.02 22 6 0.13 -0.01 0.08 0.03 -0.01 0.01 0.15 -0.07 0.08 23 6 -0.04 -0.16 0.06 -0.01 -0.03 0.01 0.07 -0.02 0.03 24 6 -0.08 -0.11 -0.08 -0.02 -0.02 0.00 -0.07 0.04 -0.04 25 6 0.08 -0.07 -0.18 0.00 0.00 0.00 -0.07 0.05 -0.05 26 6 0.11 0.01 -0.18 0.01 0.00 0.00 0.07 0.00 0.02 27 6 0.06 0.05 -0.20 -0.00 0.01 -0.01 -0.07 -0.04 0.00 28 6 -0.03 0.04 0.05 -0.00 0.01 -0.00 -0.16 0.00 -0.04 29 6 -0.02 -0.09 -0.12 -0.00 0.01 -0.00 -0.07 -0.05 -0.02 30 6 0.06 -0.10 -0.13 0.01 0.00 0.00 0.08 -0.01 0.01 31 6 -0.03 -0.02 0.25 0.00 -0.04 0.02 0.27 0.08 0.05 32 1 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.03 -0.00 0.02 33 1 -0.02 0.01 0.03 0.01 -0.01 0.01 0.05 -0.01 -0.02 34 1 -0.11 0.08 0.23 0.34 -0.14 -0.28 -0.03 -0.09 -0.19 35 1 -0.01 -0.10 0.22 -0.07 0.04 -0.52 0.10 0.08 -0.06 36 1 0.16 -0.02 -0.04 0.10 -0.08 -0.03 -0.08 0.09 -0.04 37 1 0.05 -0.24 0.04 0.02 -0.06 -0.01 0.15 -0.05 0.08 38 1 0.09 0.00 -0.12 0.01 0.00 0.01 0.31 -0.06 0.06 39 1 0.04 -0.08 -0.32 0.00 0.01 -0.01 0.10 -0.13 0.04 40 1 0.03 -0.07 -0.27 0.00 0.01 -0.00 0.08 -0.11 0.09 41 1 0.06 -0.05 -0.09 0.01 -0.00 0.00 0.28 -0.03 0.13 42 1 -0.01 0.04 -0.05 -0.08 0.03 -0.02 0.12 -0.18 0.12 43 1 0.05 0.05 0.00 0.00 0.05 0.01 -0.35 -0.26 -0.02 37 38 39 A A A Frequencies -- 575.3676 582.1256 601.6820 Red. masses -- 6.5678 3.5469 1.4352 Frc consts -- 1.2810 0.7082 0.3061 IR Inten -- 2.0253 31.0117 246.5736 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.02 0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.00 2 9 -0.05 -0.00 -0.02 -0.03 0.02 -0.01 0.02 0.02 0.01 3 9 0.03 -0.03 0.01 0.02 -0.05 0.01 0.01 -0.01 0.01 4 8 -0.04 -0.02 0.00 -0.05 -0.02 -0.00 -0.06 0.03 -0.02 5 1 -0.08 0.01 -0.01 -0.18 0.04 -0.04 0.91 -0.28 0.20 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 7 7 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.00 9 7 -0.01 -0.04 0.03 0.08 -0.03 0.03 -0.00 0.01 0.00 10 7 -0.03 -0.12 0.06 -0.07 0.03 -0.03 -0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.02 12 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 0.00 13 6 0.06 0.02 0.01 0.09 0.03 0.02 -0.01 0.00 0.00 14 6 0.06 -0.05 0.04 0.09 -0.08 0.06 0.00 -0.00 0.04 15 6 0.05 0.02 -0.02 0.07 0.02 -0.02 0.02 0.00 -0.01 16 6 0.02 0.04 0.01 0.04 0.05 0.03 0.01 0.02 0.03 17 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.03 0.02 0.01 -0.03 18 6 -0.03 -0.02 0.01 -0.06 -0.02 0.00 -0.05 0.01 -0.02 19 6 -0.03 0.05 0.02 -0.05 0.00 0.01 -0.04 -0.05 0.05 20 6 -0.01 0.03 -0.03 -0.01 0.04 -0.01 -0.01 -0.05 -0.08 21 6 0.02 -0.02 0.01 -0.03 -0.01 -0.02 0.03 0.04 0.02 22 6 -0.06 0.02 -0.01 -0.14 0.06 -0.06 0.01 0.02 0.00 23 6 -0.04 -0.04 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 24 6 0.01 -0.05 0.02 0.03 -0.01 0.01 0.00 0.00 0.00 25 6 0.08 0.10 -0.03 -0.14 0.04 -0.05 -0.00 -0.00 -0.00 26 6 0.03 0.12 -0.03 0.03 -0.01 0.01 -0.00 -0.00 -0.00 27 6 -0.08 -0.18 0.09 -0.01 0.01 -0.01 0.00 -0.00 -0.00 28 6 -0.02 -0.16 0.07 -0.18 0.06 -0.08 -0.00 0.00 -0.00 29 6 -0.06 -0.22 0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.00 30 6 0.03 0.10 -0.07 0.04 -0.02 0.02 -0.00 -0.00 -0.00 31 6 0.12 0.46 -0.15 0.20 -0.08 0.09 0.00 0.00 0.00 32 1 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.02 -0.02 33 1 -0.02 0.00 0.01 -0.04 0.01 0.00 0.04 -0.03 0.01 34 1 0.03 0.04 0.10 0.02 0.07 0.15 0.01 0.02 0.01 35 1 -0.05 -0.05 0.00 -0.08 -0.05 0.03 -0.05 -0.02 0.04 36 1 0.05 -0.05 0.03 -0.02 -0.05 0.04 0.03 0.04 0.01 37 1 -0.07 -0.06 -0.07 -0.13 0.07 -0.06 -0.00 0.01 0.01 38 1 0.03 0.16 -0.24 0.35 -0.12 0.16 0.00 -0.00 0.00 39 1 -0.14 -0.31 -0.06 0.30 -0.08 0.13 0.00 -0.00 -0.00 40 1 -0.20 -0.21 0.15 0.27 -0.08 0.11 0.00 -0.00 -0.00 41 1 -0.05 0.27 0.02 0.35 -0.12 0.15 0.00 -0.00 0.00 42 1 -0.07 0.10 -0.06 -0.09 0.13 -0.07 -0.04 0.01 -0.00 43 1 0.19 0.14 0.02 0.28 0.19 0.02 0.03 0.03 -0.01 40 41 42 A A A Frequencies -- 613.0403 629.3795 652.3512 Red. masses -- 7.0902 3.9456 4.8218 Frc consts -- 1.5700 0.9209 1.2090 IR Inten -- 120.7976 4.5736 30.5226 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.07 -0.07 0.02 0.09 0.03 0.02 0.01 0.03 2 9 -0.13 -0.11 -0.02 0.01 -0.02 0.00 -0.07 -0.05 -0.00 3 9 -0.08 0.05 -0.02 -0.07 0.02 -0.02 -0.11 0.04 0.02 4 8 -0.07 -0.00 -0.05 -0.08 0.05 0.03 0.02 0.06 0.02 5 1 0.34 0.12 -0.03 0.50 -0.31 0.21 0.14 -0.08 0.08 6 7 -0.00 0.00 -0.07 0.03 -0.01 0.04 -0.03 0.02 0.04 7 7 0.03 -0.01 -0.06 -0.07 0.02 0.01 0.04 -0.03 0.03 8 7 -0.02 0.01 0.01 0.01 -0.03 -0.01 -0.06 0.03 -0.02 9 7 0.02 0.12 0.03 -0.01 -0.07 -0.05 -0.02 -0.02 -0.04 10 7 -0.01 0.01 0.04 0.01 -0.01 -0.02 0.00 0.01 -0.02 11 6 -0.00 0.01 -0.07 0.01 -0.00 0.02 -0.01 0.01 0.04 12 6 0.01 -0.03 -0.05 -0.05 0.02 0.03 0.06 -0.02 0.03 13 6 0.09 -0.01 0.12 0.14 0.00 -0.06 -0.05 0.00 -0.10 14 6 0.09 -0.10 0.28 0.10 -0.01 -0.08 -0.03 0.06 -0.08 15 6 -0.04 -0.05 0.06 -0.04 -0.06 -0.03 -0.00 -0.02 0.09 16 6 -0.08 -0.02 -0.04 -0.06 -0.01 0.04 -0.03 -0.01 -0.05 17 6 -0.06 -0.00 -0.11 0.01 0.02 -0.04 -0.03 0.00 -0.06 18 6 0.21 -0.00 0.12 0.08 0.00 0.05 0.14 0.02 0.03 19 6 0.17 0.25 -0.11 0.07 -0.05 -0.13 0.12 0.05 -0.04 20 6 -0.04 -0.01 0.00 0.02 0.06 0.24 -0.02 -0.10 -0.02 21 6 -0.07 -0.04 0.16 -0.10 -0.04 -0.14 0.23 -0.07 0.07 22 6 0.01 -0.04 0.13 0.04 -0.06 -0.05 -0.18 0.08 -0.13 23 6 0.07 0.10 -0.03 -0.02 -0.04 0.01 -0.05 0.00 -0.00 24 6 0.01 0.10 -0.02 -0.03 -0.03 -0.02 0.15 -0.08 0.06 25 6 0.01 -0.03 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.01 26 6 0.01 -0.05 -0.04 -0.00 0.02 0.04 -0.04 0.09 0.04 27 6 0.02 0.01 -0.06 -0.02 0.00 0.04 -0.00 -0.01 0.09 28 6 0.02 0.01 0.00 0.00 -0.01 0.00 -0.05 -0.00 -0.01 29 6 0.00 0.00 -0.01 -0.00 0.00 0.01 0.03 -0.06 -0.03 30 6 -0.01 -0.04 0.01 0.01 0.01 0.00 0.00 0.03 -0.08 31 6 -0.01 0.04 0.02 -0.00 -0.03 -0.01 -0.02 -0.07 0.01 32 1 -0.02 0.01 -0.07 0.03 0.01 -0.00 -0.02 0.02 0.03 33 1 0.05 -0.04 -0.09 -0.14 0.06 0.08 0.16 -0.09 0.07 34 1 -0.19 0.03 0.14 -0.20 0.05 0.25 -0.01 -0.04 -0.21 35 1 0.23 0.02 0.15 0.15 0.04 0.15 0.21 0.08 0.11 36 1 -0.16 0.02 0.17 -0.22 0.06 -0.14 0.32 -0.17 0.13 37 1 0.12 0.13 0.09 0.04 -0.11 -0.03 -0.35 0.13 -0.16 38 1 -0.04 -0.05 -0.03 -0.01 0.03 0.02 0.08 0.05 0.07 39 1 -0.01 0.02 -0.08 -0.03 0.02 0.04 0.14 -0.06 0.14 40 1 -0.01 0.02 -0.07 -0.02 0.00 0.02 0.14 -0.10 0.04 41 1 -0.04 -0.04 -0.01 -0.00 0.02 0.00 0.09 0.01 -0.03 42 1 -0.04 0.07 0.05 0.05 0.06 -0.14 0.09 -0.07 -0.04 43 1 0.28 0.11 0.05 0.24 0.09 -0.05 -0.18 -0.12 -0.12 43 44 45 A A A Frequencies -- 658.8548 667.3760 695.3964 Red. masses -- 7.1224 3.8202 6.0966 Frc consts -- 1.8216 1.0025 1.7370 IR Inten -- 2.0299 8.2090 22.0718 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.04 0.02 -0.00 -0.02 -0.00 0.05 0.15 0.05 2 9 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 3 9 -0.03 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 0.01 4 8 0.01 0.03 0.02 0.01 -0.00 0.01 0.02 0.06 0.02 5 1 0.06 -0.08 0.06 0.15 -0.06 0.04 0.05 0.06 0.03 6 7 -0.01 0.01 0.03 0.15 -0.09 -0.03 0.02 -0.01 -0.04 7 7 0.01 -0.01 0.02 -0.15 0.11 -0.03 0.01 -0.00 -0.03 8 7 -0.02 0.01 -0.01 0.24 -0.14 0.03 0.01 -0.01 0.02 9 7 -0.02 -0.06 0.00 -0.02 0.02 0.01 0.18 -0.19 -0.08 10 7 -0.02 -0.05 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.03 11 6 -0.00 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.04 12 6 0.02 -0.00 0.02 -0.20 0.11 -0.03 -0.02 -0.00 -0.03 13 6 -0.01 0.00 -0.06 -0.00 -0.02 0.06 -0.03 0.00 0.10 14 6 -0.01 0.04 -0.06 -0.05 0.03 -0.04 -0.02 0.03 0.07 15 6 0.00 -0.01 0.01 -0.01 0.01 0.04 -0.02 0.04 0.10 16 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.01 17 6 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 18 6 0.03 0.01 0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 19 6 0.03 0.00 -0.01 0.02 0.01 0.01 0.01 0.04 0.05 20 6 -0.01 -0.03 0.00 -0.01 -0.04 -0.04 -0.02 -0.08 -0.15 21 6 0.08 -0.06 0.01 0.07 0.01 0.04 -0.03 -0.15 0.06 22 6 -0.08 0.00 -0.05 -0.03 0.04 -0.00 -0.16 -0.16 -0.17 23 6 -0.03 -0.05 -0.00 -0.01 0.00 -0.00 0.05 -0.01 0.01 24 6 0.03 -0.05 0.02 0.04 -0.02 0.03 -0.19 0.11 -0.16 25 6 -0.03 -0.06 0.02 -0.00 0.00 -0.00 -0.04 0.00 -0.02 26 6 -0.02 -0.26 -0.20 -0.01 -0.00 -0.01 0.06 -0.01 0.08 27 6 0.12 0.01 -0.26 0.01 -0.00 -0.01 -0.07 0.03 0.04 28 6 0.01 0.06 -0.02 -0.01 0.00 -0.01 0.07 -0.02 0.04 29 6 -0.01 0.22 0.22 0.01 -0.00 0.00 -0.05 0.02 -0.00 30 6 -0.15 -0.04 0.30 -0.01 0.00 -0.00 0.05 -0.04 0.05 31 6 0.11 0.24 -0.08 0.00 0.01 0.00 -0.01 -0.03 -0.03 32 1 -0.00 0.01 0.02 -0.07 0.03 -0.02 -0.05 0.02 -0.03 33 1 0.05 -0.03 0.04 -0.66 0.40 -0.08 -0.05 0.02 -0.07 34 1 -0.01 -0.00 -0.04 0.04 -0.04 -0.14 0.07 -0.02 -0.13 35 1 0.06 0.02 0.04 0.04 0.01 0.01 -0.01 -0.02 -0.00 36 1 0.09 -0.09 0.05 0.13 -0.04 0.03 -0.07 -0.25 0.32 37 1 -0.14 -0.05 -0.13 -0.10 0.05 -0.03 0.38 -0.20 0.08 38 1 -0.01 -0.27 -0.12 0.02 -0.01 -0.01 -0.08 0.03 0.07 39 1 0.16 0.04 -0.21 0.05 -0.02 0.01 -0.26 0.12 -0.02 40 1 0.04 0.22 0.19 0.04 -0.01 0.02 -0.23 0.08 -0.08 41 1 -0.13 -0.09 0.28 0.01 -0.00 0.01 -0.03 -0.01 0.01 42 1 0.05 -0.03 -0.04 -0.01 -0.01 0.03 0.04 -0.03 0.13 43 1 -0.07 -0.05 -0.06 -0.08 0.01 0.25 -0.11 -0.06 0.10 46 47 48 A A A Frequencies -- 697.9572 701.5239 718.5777 Red. masses -- 3.5634 6.0043 6.3925 Frc consts -- 1.0228 1.7410 1.9448 IR Inten -- 48.0713 43.6213 46.8256 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.02 -0.01 0.03 0.12 0.01 -0.03 0.02 0.08 2 9 -0.00 0.00 -0.00 0.03 0.02 0.01 -0.04 -0.02 0.00 3 9 -0.00 -0.00 -0.00 0.07 0.00 -0.02 -0.05 0.01 0.02 4 8 0.00 -0.00 -0.00 0.01 0.05 0.01 -0.03 -0.13 -0.07 5 1 -0.08 0.03 -0.02 -0.01 0.11 -0.00 -0.10 0.10 -0.15 6 7 0.21 -0.12 0.03 0.04 -0.03 -0.05 0.02 -0.01 -0.01 7 7 0.19 -0.13 0.03 0.06 -0.03 -0.04 0.03 -0.01 -0.00 8 7 -0.08 0.05 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.01 9 7 0.02 0.01 0.03 -0.18 0.00 -0.17 -0.03 -0.10 -0.14 10 7 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.02 -0.05 11 6 -0.22 0.13 0.02 -0.05 0.03 -0.05 -0.02 0.01 -0.01 12 6 -0.07 0.06 0.01 -0.02 -0.01 -0.03 -0.00 0.00 -0.01 13 6 -0.01 0.00 -0.07 -0.02 0.01 0.12 0.03 -0.03 0.03 14 6 0.02 -0.01 0.00 -0.01 0.01 0.10 0.06 -0.12 0.09 15 6 0.01 -0.01 -0.02 -0.04 -0.00 -0.04 -0.04 0.10 0.26 16 6 0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.02 17 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.03 0.01 18 6 -0.00 -0.00 0.01 -0.06 -0.01 0.01 0.08 0.03 -0.04 19 6 -0.00 -0.00 -0.01 -0.05 0.02 0.02 0.06 0.02 0.05 20 6 0.00 0.01 0.03 -0.00 0.02 -0.06 -0.01 -0.07 -0.10 21 6 0.00 0.01 -0.00 -0.10 -0.16 0.06 -0.04 0.38 -0.13 22 6 -0.02 0.03 0.01 0.12 -0.26 0.02 0.18 0.02 -0.12 23 6 0.01 -0.00 0.00 -0.05 0.05 -0.04 -0.06 -0.06 0.00 24 6 -0.03 0.01 -0.01 0.27 -0.07 0.08 0.04 -0.07 -0.04 25 6 -0.01 0.00 -0.00 0.06 -0.02 0.02 0.03 -0.02 -0.01 26 6 0.01 -0.01 0.00 -0.10 0.04 -0.02 -0.02 0.04 0.02 27 6 -0.01 0.00 -0.01 0.06 -0.01 0.06 0.01 0.02 0.04 28 6 0.01 -0.01 0.00 -0.11 0.04 -0.04 -0.04 0.02 0.00 29 6 -0.01 0.00 -0.01 0.06 -0.02 0.04 0.00 0.01 0.06 30 6 0.01 -0.00 -0.00 -0.10 0.02 -0.02 -0.05 -0.00 0.05 31 6 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.02 -0.01 -0.04 32 1 -0.68 0.43 -0.01 -0.16 0.09 -0.05 -0.07 0.04 -0.00 33 1 -0.27 0.17 0.03 -0.04 0.02 -0.08 0.00 0.00 -0.02 34 1 -0.02 0.02 0.05 -0.07 0.02 0.13 0.22 -0.10 -0.39 35 1 -0.01 0.00 -0.01 -0.13 -0.06 -0.07 0.14 0.05 0.08 36 1 -0.01 0.03 -0.02 -0.23 -0.10 0.14 0.13 0.25 -0.12 37 1 0.05 -0.01 0.03 -0.29 0.12 -0.20 0.01 -0.12 -0.01 38 1 -0.00 0.00 -0.01 0.00 -0.00 0.04 -0.05 0.03 0.07 39 1 -0.04 0.01 -0.02 0.29 -0.07 0.17 0.06 0.02 0.07 40 1 -0.04 0.01 -0.02 0.29 -0.09 0.14 0.06 -0.01 0.09 41 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.05 0.03 0.08 42 1 0.02 -0.02 -0.05 0.02 -0.02 0.15 -0.16 0.06 -0.01 43 1 0.01 -0.02 -0.15 -0.06 -0.04 0.09 0.25 0.13 -0.00 49 50 51 A A A Frequencies -- 743.9889 747.2401 786.4293 Red. masses -- 3.7722 3.3084 6.7309 Frc consts -- 1.2302 1.0884 2.4527 IR Inten -- 35.6613 12.8186 16.9450 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 2 9 0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 0.03 3 9 0.05 0.02 -0.01 0.05 0.02 -0.01 0.14 0.02 -0.05 4 8 -0.02 0.00 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.00 5 1 -0.02 -0.14 0.06 -0.02 -0.09 0.04 0.03 0.03 0.00 6 7 -0.00 0.01 0.06 0.00 0.00 0.04 -0.00 0.00 0.00 7 7 -0.03 -0.01 0.04 -0.01 -0.01 0.03 -0.00 -0.00 0.00 8 7 0.01 -0.01 -0.05 0.00 -0.01 -0.03 -0.00 0.00 -0.00 9 7 0.03 0.03 0.06 -0.06 0.04 -0.01 0.05 0.11 0.04 10 7 -0.02 0.02 0.02 0.01 0.00 0.02 0.04 -0.06 -0.15 11 6 0.01 -0.00 0.05 0.00 -0.00 0.03 0.00 -0.00 0.00 12 6 0.01 0.02 0.04 0.00 0.01 0.02 0.00 -0.00 0.00 13 6 0.09 0.01 -0.16 0.08 0.01 -0.10 0.05 0.01 -0.01 14 6 0.03 0.00 -0.07 0.03 -0.01 -0.04 0.01 -0.01 0.04 15 6 -0.08 0.06 0.17 -0.08 0.05 0.14 -0.14 -0.04 0.04 16 6 -0.03 -0.04 -0.01 -0.03 -0.05 -0.01 -0.16 -0.18 -0.03 17 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.03 0.02 -0.04 18 6 -0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.08 0.04 0.03 19 6 -0.01 0.04 0.06 -0.01 0.04 0.04 -0.06 0.07 -0.03 20 6 -0.01 -0.04 -0.13 -0.01 -0.02 -0.10 -0.00 0.08 0.02 21 6 -0.11 -0.09 -0.04 -0.09 -0.05 -0.04 0.08 -0.06 0.04 22 6 -0.05 -0.03 0.07 0.01 -0.05 0.05 -0.04 0.11 0.03 23 6 -0.04 0.06 -0.02 0.06 0.00 0.03 0.00 -0.09 -0.05 24 6 -0.06 0.05 0.01 0.08 -0.02 0.06 0.01 -0.06 -0.13 25 6 0.12 -0.03 0.07 -0.15 0.05 -0.05 0.06 -0.07 -0.15 26 6 -0.05 -0.01 -0.04 0.05 -0.04 0.01 0.07 0.24 0.02 27 6 0.07 -0.04 0.01 -0.08 0.01 -0.04 0.06 0.18 0.02 28 6 -0.13 0.04 -0.07 0.16 -0.05 0.06 -0.04 0.04 0.08 29 6 0.08 -0.02 0.00 -0.07 0.03 -0.05 -0.08 -0.13 0.11 30 6 -0.05 0.03 -0.06 0.08 -0.01 0.01 -0.11 -0.15 0.14 31 6 0.03 -0.00 0.04 -0.05 0.02 -0.01 0.04 -0.05 -0.11 32 1 0.03 0.00 0.04 0.01 0.01 0.02 0.01 0.00 -0.00 33 1 -0.02 0.02 0.10 -0.01 0.01 0.07 -0.00 -0.00 0.01 34 1 0.04 -0.08 -0.19 0.01 -0.08 -0.15 -0.37 -0.14 -0.09 35 1 -0.01 -0.03 0.02 -0.03 -0.03 0.01 -0.18 -0.03 -0.10 36 1 -0.05 -0.16 0.03 -0.06 -0.09 -0.00 0.07 -0.02 -0.02 37 1 0.50 -0.17 0.24 -0.54 0.28 -0.23 -0.10 0.00 -0.01 38 1 -0.24 0.06 -0.15 0.32 -0.11 0.10 -0.08 0.24 0.22 39 1 0.13 -0.06 0.04 -0.12 0.03 -0.05 0.05 0.07 -0.09 40 1 0.17 -0.05 0.05 -0.16 0.06 -0.08 -0.04 -0.11 -0.02 41 1 -0.19 0.06 -0.14 0.27 -0.09 0.07 -0.16 0.10 0.31 42 1 0.11 0.02 -0.21 0.07 0.02 -0.14 0.05 0.01 -0.04 43 1 0.13 0.03 -0.18 0.13 0.03 -0.12 0.07 0.01 -0.03 52 53 54 A A A Frequencies -- 795.8277 802.4949 812.9524 Red. masses -- 3.6849 2.0373 4.0841 Frc consts -- 1.3750 0.7730 1.5903 IR Inten -- 80.5371 18.7550 24.0381 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.01 2 9 -0.05 -0.00 -0.02 0.03 -0.00 0.01 0.00 -0.00 0.00 3 9 -0.10 -0.01 0.04 0.05 0.01 -0.02 -0.04 -0.00 0.01 4 8 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.05 5 1 -0.03 -0.05 0.03 0.01 0.02 -0.01 -0.09 -0.25 0.12 6 7 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.02 -0.00 -0.08 7 7 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.03 -0.05 -0.07 8 7 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.11 0.06 0.09 9 7 -0.02 0.08 0.03 -0.01 -0.02 -0.02 0.00 0.06 0.05 10 7 0.02 -0.03 -0.06 -0.00 0.01 0.03 -0.00 0.00 0.00 11 6 0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.09 12 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.05 -0.07 -0.02 13 6 -0.02 0.00 -0.05 0.01 -0.00 0.03 0.16 0.06 0.28 14 6 -0.02 0.02 -0.04 0.01 -0.01 0.02 -0.03 0.05 -0.18 15 6 0.09 0.04 -0.02 -0.04 -0.02 0.01 -0.02 0.05 0.04 16 6 0.14 0.15 0.01 -0.07 -0.08 -0.01 -0.03 -0.03 0.03 17 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 0.00 -0.02 0.02 18 6 0.06 -0.04 -0.02 -0.03 0.02 0.01 0.04 0.03 -0.08 19 6 0.04 -0.05 0.03 -0.02 0.02 -0.02 0.02 -0.02 0.04 20 6 -0.00 -0.07 -0.05 -0.00 0.03 0.03 0.01 0.01 -0.03 21 6 -0.11 -0.06 -0.01 0.07 0.02 0.01 -0.01 -0.09 -0.14 22 6 0.02 -0.04 0.09 -0.01 0.03 -0.04 0.02 0.07 0.03 23 6 -0.10 0.03 -0.08 -0.13 0.06 -0.05 -0.01 -0.03 0.00 24 6 0.11 -0.05 0.00 0.08 -0.04 0.05 -0.02 -0.02 0.01 25 6 -0.05 -0.01 -0.10 -0.07 0.03 -0.00 0.00 -0.00 0.00 26 6 0.05 0.11 0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 27 6 -0.00 0.10 -0.02 -0.04 -0.02 -0.01 0.00 -0.00 -0.01 28 6 0.05 -0.00 0.07 0.07 -0.03 0.01 -0.00 -0.00 -0.00 29 6 -0.07 -0.06 0.03 -0.02 0.04 -0.03 0.00 0.00 0.00 30 6 -0.04 -0.08 0.06 0.02 0.03 -0.02 0.00 0.01 -0.00 31 6 -0.01 -0.01 -0.06 -0.02 0.02 0.01 0.00 0.00 0.00 32 1 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.04 0.04 -0.09 33 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.11 -0.15 -0.08 34 1 0.30 0.13 0.13 -0.15 -0.07 -0.07 0.11 -0.09 -0.21 35 1 0.12 0.01 0.05 -0.06 0.00 -0.03 0.16 -0.00 0.32 36 1 -0.11 -0.08 0.03 0.09 0.01 -0.00 0.27 -0.29 -0.19 37 1 0.56 -0.23 0.28 0.73 -0.33 0.32 -0.03 -0.01 0.01 38 1 0.16 0.05 0.18 0.17 -0.09 0.04 -0.01 0.01 -0.02 39 1 0.05 0.02 -0.05 0.02 -0.02 0.03 -0.00 -0.01 -0.01 40 1 0.04 -0.08 -0.00 0.07 0.01 0.05 -0.01 0.00 0.00 41 1 0.14 -0.03 0.23 0.24 -0.08 0.04 -0.01 0.02 -0.00 42 1 0.03 -0.02 -0.04 -0.01 0.01 0.03 0.14 0.07 0.30 43 1 -0.06 -0.03 -0.04 0.02 0.01 0.03 0.10 0.00 0.28 55 56 57 A A A Frequencies -- 860.2866 863.1127 876.0468 Red. masses -- 2.1139 1.3942 1.6587 Frc consts -- 0.9218 0.6119 0.7500 IR Inten -- 186.0985 21.5611 43.2117 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.01 2 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 3 9 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.03 0.00 -0.02 -0.00 -0.00 0.00 0.04 -0.02 0.01 6 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.01 0.01 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.00 -0.03 0.00 0.00 0.01 -0.01 -0.00 0.00 14 6 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.07 -0.06 -0.05 -0.01 0.01 0.01 -0.02 0.02 0.06 16 6 -0.02 -0.08 0.06 0.00 0.01 -0.01 0.06 -0.06 -0.17 17 6 0.01 -0.04 0.04 -0.00 0.01 -0.01 -0.03 -0.00 0.10 18 6 0.00 0.10 -0.17 -0.00 -0.01 0.02 -0.00 0.03 -0.06 19 6 -0.03 0.05 0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.03 20 6 -0.00 0.09 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.02 21 6 -0.00 0.03 0.07 0.00 -0.00 -0.01 0.01 -0.00 -0.01 22 6 -0.02 -0.05 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 23 6 -0.00 0.03 0.04 0.00 -0.01 0.01 0.00 -0.01 -0.02 24 6 -0.00 0.03 0.01 -0.04 0.02 -0.02 0.00 -0.01 -0.01 25 6 0.01 -0.00 0.00 0.07 -0.02 0.03 0.00 -0.00 -0.00 26 6 -0.01 0.02 -0.01 -0.10 0.03 -0.04 -0.01 -0.01 0.00 27 6 -0.00 0.02 -0.02 -0.08 0.03 -0.03 -0.01 -0.01 0.01 28 6 0.01 0.00 0.01 0.04 -0.01 0.02 0.00 -0.00 -0.00 29 6 -0.00 -0.03 -0.00 0.03 -0.01 0.01 0.01 0.02 0.00 30 6 -0.01 -0.02 0.01 0.02 -0.01 0.01 0.01 0.01 -0.00 31 6 -0.00 -0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 34 1 0.06 -0.13 -0.19 -0.01 0.01 0.01 -0.32 0.15 0.86 35 1 0.24 -0.07 0.84 -0.03 0.01 -0.10 0.08 -0.01 0.24 36 1 -0.04 0.02 0.16 0.01 -0.00 -0.02 0.06 -0.03 -0.02 37 1 0.00 0.05 0.08 0.02 -0.01 0.03 0.01 -0.03 -0.04 38 1 0.10 -0.02 0.06 0.59 -0.18 0.25 0.01 -0.01 -0.00 39 1 0.11 -0.03 0.01 0.56 -0.18 0.24 0.00 -0.00 0.02 40 1 -0.01 -0.02 -0.03 -0.19 0.06 -0.08 -0.01 0.02 0.01 41 1 -0.03 -0.01 0.00 -0.20 0.07 -0.08 -0.00 0.01 -0.01 42 1 -0.02 0.01 -0.06 0.00 -0.00 0.01 -0.03 -0.00 0.01 43 1 0.02 0.02 -0.03 -0.00 -0.00 0.01 -0.01 0.00 0.01 58 59 60 A A A Frequencies -- 883.7450 889.6526 893.5267 Red. masses -- 1.5905 3.9276 1.4800 Frc consts -- 0.7319 1.8315 0.6962 IR Inten -- 29.4591 38.6476 21.5490 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.06 0.01 -0.11 -0.01 -0.00 0.01 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 5 1 -0.00 -0.01 0.00 -0.00 -0.08 0.01 0.01 0.01 -0.00 6 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.04 -0.03 0.01 7 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 -0.00 9 7 0.01 -0.01 0.01 -0.04 -0.10 -0.02 0.00 0.01 0.00 10 7 0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 12 6 -0.00 -0.00 -0.00 -0.05 0.01 -0.00 -0.15 0.10 -0.01 13 6 0.00 0.00 0.00 0.03 0.01 0.03 -0.00 -0.01 -0.01 14 6 -0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.00 0.00 0.01 15 6 -0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.01 0.01 -0.00 -0.06 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 21 6 0.00 0.01 -0.00 0.04 0.07 -0.01 -0.00 -0.00 0.01 22 6 -0.00 0.00 -0.00 -0.01 -0.04 -0.03 -0.00 -0.00 0.00 23 6 0.01 -0.01 0.05 -0.11 0.09 0.30 0.01 -0.01 -0.04 24 6 -0.07 0.03 -0.02 -0.01 0.05 0.13 0.00 -0.00 -0.01 25 6 0.10 -0.03 0.04 -0.04 0.03 0.02 0.00 -0.00 -0.00 26 6 -0.02 0.02 -0.01 0.04 0.05 -0.02 -0.00 -0.01 0.00 27 6 -0.00 0.01 -0.01 0.07 0.07 -0.07 -0.01 -0.01 0.01 28 6 0.06 -0.02 0.03 -0.03 0.02 0.01 0.00 -0.00 -0.00 29 6 -0.10 0.02 -0.04 -0.01 -0.13 -0.01 0.00 0.01 0.00 30 6 -0.09 0.02 -0.04 -0.02 -0.10 0.03 0.00 0.01 -0.00 31 6 -0.03 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.04 -0.02 -0.01 0.14 -0.09 0.01 33 1 0.01 -0.01 -0.00 0.23 -0.15 -0.00 0.83 -0.48 0.01 34 1 -0.02 0.01 0.04 -0.14 0.07 0.27 0.01 -0.00 -0.01 35 1 -0.01 0.00 -0.04 -0.09 0.05 -0.29 0.00 -0.00 0.02 36 1 0.00 0.01 -0.00 0.06 0.05 0.01 -0.02 0.01 0.02 37 1 -0.10 0.06 0.02 -0.09 0.21 0.54 0.02 -0.02 -0.06 38 1 0.07 -0.01 0.03 -0.07 0.08 0.02 0.01 -0.01 -0.00 39 1 0.09 -0.03 0.02 -0.03 0.03 -0.18 0.00 -0.00 0.02 40 1 0.65 -0.22 0.26 -0.14 -0.06 -0.18 0.01 0.01 0.02 41 1 0.53 -0.19 0.23 -0.16 -0.05 -0.02 0.01 0.01 0.00 42 1 0.00 0.00 0.01 0.01 0.01 0.04 -0.02 0.00 -0.03 43 1 0.00 0.00 0.01 0.01 0.01 0.05 0.00 0.01 0.01 61 62 63 A A A Frequencies -- 925.2731 930.2378 943.1664 Red. masses -- 4.2776 1.4013 4.6308 Frc consts -- 2.1577 0.7144 2.4271 IR Inten -- 50.6967 5.2540 51.8313 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.05 0.00 0.00 -0.00 0.02 0.02 -0.03 2 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 -0.01 3 9 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 4 8 0.06 0.18 0.03 -0.00 0.00 0.00 -0.05 -0.11 -0.02 5 1 0.01 0.24 0.00 -0.01 0.00 -0.00 0.01 -0.14 -0.00 6 7 -0.01 -0.01 0.01 0.03 -0.02 -0.00 0.00 0.01 -0.00 7 7 0.02 0.04 0.00 0.03 -0.02 0.00 -0.02 -0.03 0.00 8 7 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 7 0.06 0.12 -0.03 0.00 0.00 -0.00 0.10 0.18 -0.06 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 -0.00 -0.02 0.00 -0.15 0.09 -0.01 0.01 0.00 0.00 12 6 0.01 0.04 -0.01 0.03 -0.02 0.00 -0.01 -0.02 0.01 13 6 -0.15 -0.13 -0.02 -0.00 0.00 0.00 0.06 0.11 -0.00 14 6 0.09 -0.11 0.13 0.00 -0.00 0.00 -0.04 0.08 -0.07 15 6 -0.06 0.05 -0.02 0.00 -0.00 0.00 0.10 -0.09 0.04 16 6 -0.02 0.01 0.03 0.00 -0.00 0.00 0.06 -0.04 0.02 17 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.04 -0.02 -0.03 18 6 0.02 -0.02 -0.06 -0.00 0.00 -0.00 -0.05 0.09 0.05 19 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.03 -0.02 20 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 21 6 -0.01 -0.10 -0.14 -0.00 -0.00 -0.00 -0.04 0.03 0.11 22 6 0.02 0.05 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 23 6 -0.14 -0.13 0.18 -0.00 -0.00 0.00 -0.14 -0.18 0.14 24 6 0.01 -0.05 -0.05 0.00 -0.00 -0.00 0.05 -0.06 -0.16 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.02 -0.03 -0.08 26 6 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.03 -0.05 0.02 27 6 -0.01 -0.03 0.02 -0.00 -0.00 0.00 -0.05 -0.08 0.08 28 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 29 6 0.01 0.05 0.01 0.00 0.00 0.00 0.03 0.12 0.02 30 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.02 0.05 -0.01 31 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 32 1 -0.04 -0.02 0.03 0.82 -0.50 0.03 -0.03 0.05 -0.02 33 1 0.08 0.02 -0.06 -0.16 0.09 -0.00 -0.01 -0.03 0.05 34 1 0.07 -0.04 -0.17 0.00 -0.00 -0.00 0.06 -0.03 0.11 35 1 0.11 -0.07 0.31 -0.00 0.00 0.00 -0.11 0.14 -0.22 36 1 0.11 -0.17 -0.22 0.00 -0.00 -0.00 -0.26 0.15 0.23 37 1 -0.17 -0.01 0.37 -0.01 -0.00 0.01 -0.18 -0.03 0.38 38 1 -0.03 -0.03 0.03 -0.00 -0.00 0.00 -0.04 -0.06 0.06 39 1 -0.05 0.00 0.03 -0.00 0.00 0.00 -0.09 -0.00 0.13 40 1 -0.01 0.05 0.04 -0.00 0.00 0.00 -0.01 0.12 0.10 41 1 0.01 0.02 -0.01 0.00 0.00 -0.00 0.02 0.06 -0.01 42 1 -0.47 -0.01 -0.04 0.01 -0.00 0.01 0.36 -0.02 0.06 43 1 0.08 0.10 0.04 -0.01 -0.01 -0.01 -0.18 -0.12 -0.07 64 65 66 A A A Frequencies -- 951.4295 986.4074 995.8120 Red. masses -- 4.9781 6.4725 1.3368 Frc consts -- 2.6550 3.7105 0.7811 IR Inten -- 16.8814 16.9521 0.0312 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.13 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.04 0.12 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 5 1 -0.03 -0.05 0.06 -0.03 0.03 -0.01 0.00 0.00 -0.00 6 7 -0.01 -0.01 0.00 -0.14 -0.21 0.37 0.00 0.00 -0.00 7 7 0.02 0.03 -0.01 0.05 0.06 -0.21 -0.00 -0.00 0.00 8 7 -0.01 0.01 0.01 0.07 0.12 -0.03 0.00 -0.00 -0.00 9 7 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.11 -0.19 -0.25 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 0.10 0.17 0.12 -0.00 -0.00 0.00 13 6 -0.13 -0.09 0.03 0.03 0.05 0.04 -0.00 0.00 -0.00 14 6 0.07 -0.02 -0.09 -0.00 0.01 -0.02 0.00 -0.00 0.00 15 6 0.17 -0.11 0.10 -0.00 -0.00 0.01 -0.00 -0.00 0.00 16 6 0.11 -0.19 0.07 -0.00 0.01 -0.00 0.00 0.00 0.00 17 6 0.11 -0.06 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.10 0.28 0.10 0.00 -0.01 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.04 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.08 0.01 -0.09 0.01 -0.00 0.00 -0.00 -0.00 -0.00 22 6 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.05 0.04 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.02 0.01 0.04 -0.00 -0.00 0.00 0.01 -0.00 0.01 25 6 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.02 0.01 -0.01 26 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.10 -0.03 0.04 27 6 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.11 0.03 -0.05 28 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.01 0.01 29 6 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 30 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 32 1 -0.03 -0.02 0.01 0.02 -0.00 -0.49 0.00 0.00 -0.00 33 1 0.02 0.02 -0.06 0.16 0.30 -0.40 0.00 -0.00 0.00 34 1 0.13 -0.18 0.22 -0.01 0.01 -0.01 0.00 -0.00 -0.00 35 1 -0.14 0.44 -0.31 -0.00 -0.02 0.00 0.00 -0.00 0.00 36 1 0.04 -0.11 -0.06 -0.03 0.03 0.01 -0.00 0.00 -0.00 37 1 0.04 -0.00 -0.14 0.00 0.00 -0.00 -0.03 0.00 -0.01 38 1 0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.57 0.18 -0.23 39 1 0.03 -0.00 -0.03 0.00 -0.00 -0.00 0.64 -0.21 0.27 40 1 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 0.11 -0.04 0.05 41 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.11 0.04 -0.05 42 1 -0.42 0.00 0.06 0.07 0.00 0.16 0.01 -0.00 0.00 43 1 0.00 0.07 0.13 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 67 68 69 A A A Frequencies -- 999.5485 1015.1021 1020.3874 Red. masses -- 2.0174 1.3423 1.8386 Frc consts -- 1.1876 0.8149 1.1279 IR Inten -- 80.0183 0.2321 47.3904 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 2 9 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 3 9 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.03 4 8 -0.02 -0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 0.02 0.07 -0.01 0.00 0.00 0.00 0.02 0.05 -0.01 6 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 7 7 -0.04 -0.05 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 8 7 0.05 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 9 7 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.02 -0.00 13 6 -0.04 0.19 -0.02 0.00 0.00 -0.00 0.06 -0.06 -0.02 14 6 0.04 -0.06 0.13 -0.00 -0.00 0.00 -0.08 0.03 0.03 15 6 -0.02 0.03 -0.04 -0.00 0.00 -0.00 0.01 0.09 -0.10 16 6 0.02 -0.05 0.02 0.00 -0.00 0.00 -0.05 -0.07 -0.01 17 6 0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 18 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.04 19 6 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.07 0.01 20 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.04 0.04 -0.02 21 6 -0.03 -0.02 -0.08 -0.00 -0.00 -0.00 -0.06 0.06 0.04 22 6 0.02 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.04 0.02 23 6 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 -0.03 25 6 -0.00 0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.02 26 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 0.01 -0.00 27 6 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.02 0.02 28 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 29 6 -0.01 -0.02 -0.00 0.10 -0.03 0.04 0.01 0.03 0.00 30 6 0.00 -0.00 -0.00 -0.11 0.03 -0.04 -0.00 -0.01 0.01 31 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 32 1 0.02 0.06 -0.05 0.00 0.00 -0.00 -0.00 -0.03 0.02 33 1 0.01 -0.03 0.05 0.00 0.00 0.00 -0.00 0.03 -0.00 34 1 0.10 -0.06 0.05 0.00 -0.00 0.00 -0.02 -0.07 0.11 35 1 0.03 0.09 0.05 0.00 0.00 -0.00 0.05 0.19 -0.19 36 1 0.36 -0.30 -0.15 0.00 -0.00 -0.00 0.60 -0.54 0.22 37 1 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.06 38 1 0.01 -0.00 0.00 -0.10 0.04 -0.05 0.00 0.01 -0.01 39 1 0.00 0.01 -0.02 0.10 -0.04 0.04 -0.01 -0.03 0.02 40 1 -0.00 -0.02 -0.01 -0.57 0.19 -0.25 0.02 0.03 -0.01 41 1 0.00 -0.00 -0.00 0.64 -0.23 0.26 -0.01 -0.02 -0.01 42 1 0.53 -0.10 0.20 0.00 -0.00 -0.00 -0.04 0.05 -0.24 43 1 -0.40 -0.25 -0.26 -0.00 -0.00 -0.00 0.24 0.12 0.02 70 71 72 A A A Frequencies -- 1037.7986 1040.8207 1064.3627 Red. masses -- 2.8773 2.1905 4.4897 Frc consts -- 1.8259 1.3981 2.9968 IR Inten -- 12.9238 70.0508 73.1472 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 4 8 0.00 0.03 0.00 0.01 0.05 0.00 -0.02 -0.01 0.01 5 1 -0.00 -0.04 0.02 0.01 -0.07 0.04 -0.00 0.04 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.02 7 7 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.21 0.34 -0.03 8 7 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.05 0.07 9 7 -0.02 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 10 7 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.12 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.14 -0.21 0.12 13 6 -0.03 0.02 0.00 -0.04 0.02 0.00 -0.01 0.04 -0.07 14 6 0.03 -0.02 -0.02 0.02 -0.01 -0.04 0.01 -0.00 0.01 15 6 0.06 -0.06 0.04 0.16 -0.13 0.07 0.01 -0.02 0.01 16 6 -0.01 0.03 -0.01 -0.06 0.06 -0.02 0.01 0.01 0.00 17 6 -0.01 0.01 0.01 -0.04 0.03 0.03 0.00 0.00 0.00 18 6 -0.00 -0.04 -0.01 0.00 -0.10 -0.01 -0.00 -0.00 -0.00 19 6 -0.01 0.03 -0.01 -0.02 0.06 -0.01 -0.00 0.01 -0.00 20 6 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 -0.02 0.02 -0.02 -0.09 0.08 -0.01 -0.01 -0.01 -0.02 22 6 0.00 0.00 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.00 23 6 0.01 0.04 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 24 6 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 25 6 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 6 0.07 0.17 -0.03 -0.02 -0.05 0.01 0.00 0.00 -0.00 27 6 -0.08 -0.16 0.07 0.02 0.04 -0.02 0.00 -0.00 -0.00 28 6 0.01 -0.02 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.00 29 6 0.06 0.18 -0.03 -0.02 -0.05 0.01 0.00 -0.00 -0.00 30 6 -0.07 -0.15 0.07 0.02 0.05 -0.02 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.24 -0.37 0.28 33 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.18 -0.31 0.43 34 1 -0.20 0.06 -0.11 -0.53 0.14 -0.24 -0.00 0.01 -0.01 35 1 -0.05 -0.13 0.03 -0.12 -0.26 -0.02 -0.01 -0.02 0.01 36 1 0.11 -0.09 -0.02 0.42 -0.40 0.15 0.03 -0.03 -0.04 37 1 0.01 0.07 0.05 -0.01 -0.00 -0.01 0.00 -0.02 -0.02 38 1 0.20 0.21 -0.32 -0.07 -0.07 0.10 0.01 0.01 -0.01 39 1 -0.08 -0.39 -0.11 0.02 0.12 0.05 0.00 -0.01 -0.01 40 1 0.22 0.20 -0.28 -0.07 -0.05 0.09 0.00 0.00 -0.01 41 1 -0.11 -0.40 -0.15 0.04 0.13 0.05 -0.00 -0.01 -0.00 42 1 0.02 -0.02 0.08 0.01 -0.02 0.05 0.22 -0.01 -0.22 43 1 -0.08 -0.04 -0.03 -0.08 -0.03 -0.03 -0.08 -0.05 -0.15 73 74 75 A A A Frequencies -- 1098.7978 1129.3172 1147.0645 Red. masses -- 1.9871 2.7937 1.3240 Frc consts -- 1.4136 2.0992 1.0264 IR Inten -- 3.9681 106.7175 8.4944 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.00 0.00 -0.00 3 9 0.01 0.01 -0.01 -0.09 -0.03 0.05 0.00 0.00 -0.00 4 8 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 5 1 -0.01 -0.01 0.01 -0.04 -0.14 0.02 0.01 0.01 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 9 7 -0.08 -0.13 0.06 -0.02 0.01 0.04 0.02 0.02 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 13 6 0.01 0.00 -0.00 -0.09 0.03 -0.00 0.00 -0.00 0.00 14 6 -0.01 -0.02 -0.00 0.15 -0.02 -0.04 -0.01 0.01 0.00 15 6 -0.02 -0.02 0.00 0.10 0.13 0.00 -0.00 -0.01 0.00 16 6 0.02 0.01 0.00 -0.10 -0.08 -0.01 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.00 -0.00 0.05 -0.02 0.02 -0.00 0.00 -0.00 19 6 0.00 0.01 -0.00 -0.01 -0.08 0.03 0.00 0.00 -0.00 20 6 -0.01 -0.02 0.01 0.09 0.14 -0.11 -0.00 -0.00 0.00 21 6 -0.00 -0.02 -0.00 0.04 -0.01 -0.03 -0.00 -0.00 0.00 22 6 0.00 0.05 0.03 -0.02 -0.04 0.03 0.01 -0.00 -0.01 23 6 0.05 0.08 -0.04 0.02 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.03 -0.02 -0.09 0.00 -0.01 -0.01 -0.01 -0.01 0.01 25 6 0.03 -0.06 -0.12 0.00 -0.02 -0.02 -0.02 -0.02 0.04 26 6 -0.01 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.06 0.05 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.04 0.01 -0.07 28 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.03 0.01 29 6 0.00 0.06 0.04 0.00 0.02 0.01 -0.01 0.04 0.05 30 6 0.03 0.04 -0.03 0.01 0.01 -0.01 0.03 -0.01 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 32 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 33 1 -0.00 -0.01 0.01 -0.03 -0.03 0.04 0.00 0.00 -0.00 34 1 0.08 0.00 0.01 -0.46 -0.03 -0.12 0.01 0.00 0.00 35 1 -0.02 -0.02 0.04 0.18 0.24 -0.19 -0.01 -0.01 0.00 36 1 0.03 0.03 -0.15 -0.40 0.20 0.25 0.01 -0.02 0.02 37 1 -0.04 0.56 0.63 -0.01 0.12 0.12 -0.00 -0.01 -0.01 38 1 -0.15 -0.06 0.27 -0.04 -0.01 0.08 -0.13 0.03 0.36 39 1 -0.02 0.00 0.06 0.00 -0.03 -0.02 0.04 -0.32 -0.36 40 1 -0.07 0.05 0.19 -0.03 0.01 0.07 -0.19 -0.00 0.46 41 1 0.03 0.13 0.04 0.01 0.01 -0.01 0.03 -0.41 -0.41 42 1 0.01 0.00 -0.01 -0.13 -0.06 0.34 0.01 0.00 -0.03 43 1 0.00 -0.00 -0.01 -0.12 -0.06 -0.13 0.01 0.00 0.01 76 77 78 A A A Frequencies -- 1185.6414 1194.5870 1206.0489 Red. masses -- 1.6791 1.8688 1.1842 Frc consts -- 1.3907 1.5713 1.0149 IR Inten -- 52.2528 177.1307 7.5988 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.00 0.00 -0.07 -0.13 0.02 -0.00 -0.00 0.00 6 7 0.04 0.06 -0.05 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 7 7 -0.01 -0.03 -0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.00 8 7 0.01 0.01 -0.07 0.04 0.04 0.01 0.01 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 0.03 0.03 -0.01 -0.01 0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 11 6 -0.08 -0.14 -0.02 0.01 0.02 -0.02 0.00 0.00 -0.00 12 6 0.06 0.11 0.04 -0.03 -0.05 0.03 -0.00 -0.00 0.00 13 6 0.01 0.01 0.04 -0.02 0.01 -0.01 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.08 -0.04 -0.06 -0.00 -0.01 -0.00 15 6 -0.00 0.00 -0.00 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.04 0.02 -0.02 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.08 -0.02 -0.03 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.05 -0.06 0.05 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.02 0.09 0.01 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.05 -0.09 0.03 0.00 0.01 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.02 25 6 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.04 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.07 29 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 32 1 -0.27 -0.43 0.29 0.07 0.12 -0.13 0.01 0.02 -0.02 33 1 -0.03 -0.03 0.75 -0.05 -0.09 0.15 -0.01 -0.01 0.03 34 1 0.02 -0.00 0.01 0.52 -0.07 0.20 0.01 -0.00 0.00 35 1 0.01 0.01 -0.00 0.04 0.04 0.05 0.01 0.01 -0.00 36 1 -0.01 -0.00 0.02 0.12 -0.14 0.35 -0.00 0.00 0.00 37 1 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 -0.00 0.04 0.05 38 1 0.00 0.00 -0.00 -0.02 -0.01 0.05 0.17 0.06 -0.37 39 1 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.00 0.49 0.39 40 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.22 -0.07 0.47 41 1 -0.00 -0.00 -0.00 0.00 0.04 0.02 -0.01 -0.31 -0.22 42 1 -0.05 0.00 0.16 -0.28 -0.03 0.45 -0.02 -0.00 0.04 43 1 0.01 -0.00 0.02 0.07 -0.04 -0.24 0.02 -0.00 -0.04 79 80 81 A A A Frequencies -- 1216.6695 1232.5587 1238.7339 Red. masses -- 1.7307 1.8234 2.2873 Frc consts -- 1.5094 1.6321 2.0679 IR Inten -- 53.2440 158.2667 46.4061 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 2 9 0.03 0.01 0.01 0.07 0.03 0.02 0.00 -0.00 0.00 3 9 0.02 0.00 -0.01 0.03 0.00 -0.01 -0.01 -0.00 0.00 4 8 -0.02 -0.04 -0.02 0.00 0.01 0.01 -0.00 -0.01 0.00 5 1 -0.06 -0.18 0.02 0.03 0.06 -0.00 0.02 0.04 -0.01 6 7 0.03 0.06 0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 7 7 0.01 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 8 7 -0.06 -0.05 0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.01 9 7 -0.00 0.02 0.03 0.00 -0.02 -0.03 0.02 0.02 -0.04 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.04 11 6 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.00 12 6 0.03 0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.05 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 14 6 0.13 0.05 0.00 -0.03 -0.00 0.01 0.01 0.02 0.00 15 6 -0.01 0.01 -0.01 0.05 -0.07 0.04 0.01 0.00 -0.00 16 6 -0.03 0.00 -0.01 -0.02 0.03 -0.01 -0.02 -0.00 -0.01 17 6 -0.05 -0.01 -0.02 -0.10 -0.09 -0.05 -0.01 0.01 0.00 18 6 -0.00 -0.01 -0.00 0.01 -0.05 0.01 -0.01 0.02 -0.00 19 6 -0.00 0.01 -0.00 -0.06 0.02 0.02 0.02 0.01 -0.01 20 6 -0.03 -0.03 0.02 -0.07 0.04 -0.02 0.02 -0.02 0.00 21 6 0.02 0.03 -0.04 -0.03 -0.04 0.02 -0.03 -0.03 0.00 22 6 -0.03 -0.05 0.02 0.04 0.08 -0.02 0.06 0.07 -0.05 23 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.07 -0.11 24 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.08 -0.00 25 6 -0.00 -0.01 -0.00 -0.01 0.02 0.03 -0.05 0.05 0.16 26 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.03 27 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.06 28 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.03 -0.06 -0.11 29 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.06 -0.06 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 0.08 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 32 1 -0.18 -0.28 0.32 0.02 0.04 -0.04 0.03 0.04 -0.04 33 1 0.09 0.13 -0.43 0.00 -0.00 0.03 -0.01 -0.01 0.05 34 1 0.23 -0.04 0.09 0.11 0.01 0.05 0.12 -0.03 0.05 35 1 0.05 0.05 0.02 0.59 0.73 -0.08 -0.17 -0.20 0.02 36 1 0.05 -0.08 0.13 -0.04 -0.01 -0.05 -0.13 -0.14 0.40 37 1 -0.01 0.05 0.06 -0.01 0.04 0.06 -0.08 0.42 0.57 38 1 0.01 0.01 -0.02 0.02 0.00 -0.05 0.02 0.07 -0.02 39 1 0.00 0.05 0.04 0.00 -0.02 -0.02 0.04 -0.02 -0.10 40 1 -0.02 -0.01 0.05 0.03 -0.00 -0.07 0.06 -0.05 -0.19 41 1 -0.00 0.01 0.01 -0.00 -0.03 -0.03 -0.03 0.07 0.12 42 1 0.17 -0.00 -0.29 0.04 0.01 -0.06 -0.05 0.00 0.04 43 1 -0.31 -0.02 0.40 0.02 -0.00 -0.03 0.01 0.00 -0.01 82 83 84 A A A Frequencies -- 1243.3193 1260.4012 1264.7750 Red. masses -- 2.3644 2.3110 1.6495 Frc consts -- 2.1534 2.1630 1.5547 IR Inten -- 19.4014 103.3126 28.0662 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.04 0.01 0.01 0.03 0.00 0.01 3 9 -0.01 -0.00 0.00 -0.04 -0.01 0.02 -0.01 -0.00 0.01 4 8 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 5 1 -0.01 -0.02 0.00 -0.02 -0.05 0.02 0.02 0.05 -0.02 6 7 0.00 0.00 0.00 0.02 0.03 0.02 -0.04 -0.07 -0.02 7 7 0.00 0.00 -0.00 -0.01 -0.01 -0.04 0.02 0.04 0.08 8 7 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.03 -0.02 -0.07 9 7 0.00 -0.01 -0.01 -0.01 -0.07 -0.04 -0.01 -0.01 0.01 10 7 0.02 -0.04 -0.09 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.03 0.05 -0.04 13 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.02 0.05 14 6 0.01 0.01 -0.00 -0.02 -0.02 -0.01 0.06 0.05 0.01 15 6 0.00 0.00 -0.00 0.05 -0.03 0.03 0.04 -0.00 0.02 16 6 -0.02 -0.00 -0.01 -0.08 -0.01 -0.03 -0.05 -0.01 -0.01 17 6 -0.01 0.01 0.00 -0.08 0.00 -0.02 -0.05 0.00 -0.01 18 6 -0.01 0.01 -0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 19 6 0.02 0.00 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.01 20 6 0.02 -0.01 -0.00 0.09 0.02 -0.04 0.03 -0.00 -0.01 21 6 -0.02 -0.02 0.01 -0.06 -0.07 0.05 -0.00 -0.03 -0.03 22 6 0.03 0.05 -0.01 0.10 0.17 -0.03 0.01 0.02 -0.00 23 6 0.00 -0.02 -0.03 -0.01 0.05 0.07 -0.00 0.02 0.02 24 6 -0.00 -0.03 -0.02 -0.00 0.02 0.03 -0.00 0.01 0.01 25 6 -0.01 0.03 0.05 0.03 -0.01 -0.07 0.01 -0.01 -0.03 26 6 0.00 -0.08 -0.06 -0.01 -0.00 0.01 0.00 -0.00 -0.00 27 6 -0.01 0.03 0.04 -0.01 -0.02 0.01 -0.01 -0.00 0.01 28 6 -0.07 0.11 0.25 0.01 0.00 -0.03 0.00 0.00 0.00 29 6 -0.02 -0.00 0.04 -0.00 0.02 0.02 0.00 0.01 0.01 30 6 0.03 0.02 -0.06 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 31 6 0.01 -0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.01 -0.02 0.02 -0.12 -0.18 0.21 0.23 0.36 -0.40 33 1 0.00 0.00 -0.03 0.02 0.04 -0.26 -0.04 -0.05 0.48 34 1 0.11 -0.03 0.04 0.40 -0.09 0.16 0.21 -0.05 0.09 35 1 -0.14 -0.17 0.01 -0.27 -0.28 -0.01 -0.13 -0.14 0.01 36 1 -0.07 -0.07 0.21 -0.18 -0.08 0.26 -0.04 -0.03 0.02 37 1 -0.03 0.16 0.23 0.04 -0.23 -0.32 0.01 -0.06 -0.10 38 1 0.20 -0.03 -0.54 -0.07 -0.02 0.16 -0.01 -0.01 0.03 39 1 -0.01 -0.06 -0.02 -0.01 0.02 0.04 -0.01 0.02 0.03 40 1 0.11 0.04 -0.22 -0.04 0.01 0.10 -0.02 0.01 0.05 41 1 0.04 -0.36 -0.38 -0.00 0.07 0.06 0.00 0.03 0.02 42 1 -0.03 -0.00 0.03 -0.02 -0.02 0.11 0.10 0.02 -0.25 43 1 -0.01 -0.00 -0.01 0.10 0.01 -0.20 -0.20 0.00 0.36 85 86 87 A A A Frequencies -- 1285.6582 1319.2519 1325.1216 Red. masses -- 1.9621 2.3528 2.6828 Frc consts -- 1.9108 2.4126 2.7756 IR Inten -- 26.4316 105.7187 76.2396 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 9 0.04 0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 4 8 -0.01 -0.03 -0.01 -0.03 -0.07 0.04 -0.03 -0.08 0.03 5 1 -0.04 -0.09 0.00 0.28 0.67 -0.14 0.22 0.52 -0.11 6 7 -0.01 -0.01 -0.00 0.02 0.03 -0.02 0.02 0.03 -0.02 7 7 0.01 0.01 0.00 -0.02 -0.04 -0.00 -0.02 -0.03 -0.00 8 7 -0.01 0.00 -0.00 0.04 0.06 0.06 0.04 0.07 0.06 9 7 -0.01 -0.03 -0.00 0.02 0.03 -0.01 -0.03 -0.02 0.04 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 -0.03 -0.03 12 6 -0.00 -0.00 -0.01 -0.02 -0.03 0.03 -0.02 -0.03 0.03 13 6 0.01 -0.01 -0.01 0.00 -0.03 -0.05 -0.01 -0.03 -0.06 14 6 0.05 0.03 -0.01 -0.01 0.11 0.02 0.04 0.13 0.01 15 6 -0.07 0.05 -0.05 0.05 0.00 0.02 0.05 0.03 0.01 16 6 0.07 0.01 0.02 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 17 6 0.09 0.02 0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 18 6 0.02 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 19 6 -0.02 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 20 6 -0.10 -0.05 0.04 -0.02 -0.03 0.01 -0.03 -0.04 0.02 21 6 -0.03 -0.02 -0.00 0.01 -0.03 -0.09 -0.01 -0.04 -0.06 22 6 0.08 0.11 -0.03 -0.00 -0.02 -0.02 -0.01 0.01 0.02 23 6 -0.00 0.03 0.04 0.01 0.05 0.02 -0.01 -0.05 -0.02 24 6 -0.01 0.00 0.03 -0.06 -0.05 0.07 0.05 0.05 -0.05 25 6 0.02 -0.01 -0.05 -0.05 -0.16 -0.01 0.07 0.18 -0.02 26 6 -0.00 -0.00 -0.00 0.03 0.02 -0.05 -0.03 -0.03 0.05 27 6 -0.01 -0.01 0.01 -0.00 0.05 0.05 -0.00 -0.08 -0.05 28 6 0.00 0.01 -0.00 -0.02 -0.03 0.03 0.03 0.05 -0.03 29 6 -0.00 0.01 0.01 0.03 0.04 -0.04 -0.04 -0.04 0.07 30 6 0.00 -0.01 -0.01 0.01 0.03 -0.01 -0.01 -0.05 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 32 1 0.03 0.05 -0.04 -0.02 -0.04 -0.02 -0.00 -0.01 -0.06 33 1 -0.01 -0.02 0.06 -0.01 -0.01 -0.06 -0.02 -0.03 -0.02 34 1 -0.34 0.08 -0.14 -0.03 0.01 -0.00 -0.04 -0.00 -0.01 35 1 0.17 0.15 0.02 -0.03 -0.02 0.00 -0.03 -0.04 0.01 36 1 -0.15 -0.27 0.71 -0.02 -0.06 0.01 0.05 -0.05 -0.14 37 1 0.01 -0.10 -0.14 0.02 0.04 -0.01 -0.02 -0.04 -0.00 38 1 -0.02 -0.01 0.05 0.11 0.04 -0.24 -0.15 -0.06 0.33 39 1 -0.01 0.02 0.04 0.00 -0.11 -0.08 -0.01 0.18 0.16 40 1 -0.02 0.01 0.06 -0.11 0.01 0.28 0.13 -0.00 -0.31 41 1 0.00 0.03 0.02 0.02 0.28 0.19 -0.01 -0.31 -0.21 42 1 -0.12 0.01 0.06 -0.14 -0.00 0.06 -0.19 -0.00 0.09 43 1 -0.12 -0.03 0.15 0.05 0.03 -0.02 -0.01 0.02 0.05 88 89 90 A A A Frequencies -- 1336.1035 1346.5068 1355.1529 Red. masses -- 2.0956 3.5662 3.4002 Frc consts -- 2.2041 3.8095 3.6790 IR Inten -- 7.5879 133.4658 325.9743 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.06 0.03 0.01 3 9 0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.02 0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.02 0.04 -0.01 5 1 -0.00 -0.01 0.00 -0.10 -0.22 0.04 -0.08 -0.16 0.03 6 7 0.00 0.00 -0.00 0.08 0.13 -0.05 0.05 0.08 -0.01 7 7 -0.00 -0.00 -0.00 -0.01 -0.02 0.09 0.01 0.02 0.08 8 7 0.00 0.00 0.00 0.04 0.11 0.18 -0.01 -0.03 0.04 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 10 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.11 -0.19 -0.12 -0.06 -0.10 -0.07 12 6 -0.00 -0.00 0.00 -0.03 -0.05 0.01 0.01 0.01 -0.01 13 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.12 -0.01 0.02 0.03 14 6 0.00 0.00 0.00 0.02 -0.08 -0.00 -0.09 -0.10 -0.00 15 6 -0.00 0.00 -0.00 -0.08 -0.10 0.01 0.11 0.19 -0.04 16 6 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 17 6 0.00 0.00 0.00 0.04 0.05 0.01 -0.10 -0.17 -0.03 18 6 0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.06 0.08 0.00 19 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.06 0.05 -0.02 20 6 -0.00 0.00 -0.00 0.06 0.10 -0.05 -0.03 -0.17 0.09 21 6 0.00 0.00 0.00 -0.01 0.03 0.04 0.03 0.00 -0.03 22 6 -0.01 -0.00 0.01 0.00 0.01 0.00 0.01 -0.02 -0.00 23 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 25 6 0.02 0.05 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 26 6 -0.05 -0.03 0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.06 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 28 6 0.09 0.21 -0.06 -0.00 -0.01 -0.00 0.00 0.01 0.00 29 6 -0.03 -0.03 0.05 0.00 -0.00 -0.01 -0.00 0.00 0.00 30 6 -0.01 -0.11 -0.07 -0.00 0.01 0.00 0.00 -0.00 -0.00 31 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 0.13 0.18 -0.58 0.06 0.08 -0.28 33 1 -0.00 -0.00 0.00 -0.02 -0.03 -0.03 0.03 0.04 -0.14 34 1 0.00 -0.00 0.00 0.18 -0.02 0.05 -0.43 0.06 -0.14 35 1 0.00 -0.00 -0.00 0.07 0.06 -0.04 -0.14 -0.05 0.11 36 1 0.01 0.01 -0.03 0.05 -0.04 0.10 -0.28 0.13 0.20 37 1 -0.01 0.06 0.08 0.00 -0.00 -0.00 -0.01 0.00 0.00 38 1 0.20 0.03 -0.47 0.01 0.00 -0.02 -0.00 -0.00 0.01 39 1 -0.01 -0.37 -0.27 0.00 -0.01 -0.01 -0.00 0.00 0.01 40 1 -0.21 -0.08 0.42 -0.00 -0.00 0.00 -0.00 -0.00 0.01 41 1 -0.01 0.32 0.29 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 -0.00 -0.00 0.00 0.13 -0.03 -0.29 0.27 0.01 -0.32 43 1 0.00 0.00 0.00 -0.21 0.04 0.37 0.14 -0.01 -0.27 91 92 93 A A A Frequencies -- 1363.1901 1371.6303 1382.7651 Red. masses -- 2.5142 2.5880 4.0749 Frc consts -- 2.7527 2.8687 4.5906 IR Inten -- 126.9549 38.3294 72.2237 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 0.01 0.01 0.00 0.03 0.02 0.01 -0.00 -0.00 -0.00 3 9 -0.03 -0.01 0.01 -0.02 -0.00 0.00 0.01 0.00 -0.01 4 8 -0.00 0.04 0.04 0.01 0.02 -0.01 0.01 0.01 -0.03 5 1 0.22 0.54 -0.08 -0.04 -0.13 0.03 -0.15 -0.38 0.07 6 7 -0.00 -0.01 0.01 -0.05 -0.09 -0.03 -0.04 -0.06 -0.06 7 7 0.00 0.00 0.00 -0.03 -0.05 -0.11 -0.03 -0.04 -0.06 8 7 -0.03 -0.03 -0.04 0.04 0.13 0.05 0.05 0.09 0.07 9 7 0.00 0.05 0.04 -0.01 -0.02 0.01 0.09 0.08 -0.14 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 6 0.02 0.03 0.00 0.05 0.08 0.05 0.02 0.04 0.02 12 6 0.01 0.01 -0.00 -0.01 -0.02 0.04 0.01 0.01 0.05 13 6 0.05 0.03 0.01 0.07 -0.02 -0.11 -0.03 -0.02 -0.02 14 6 -0.08 -0.13 -0.03 -0.01 -0.06 0.03 -0.01 0.00 0.03 15 6 -0.08 -0.10 0.02 -0.00 0.04 -0.02 0.05 0.05 -0.01 16 6 0.05 0.04 0.00 0.02 0.02 0.00 -0.03 -0.02 -0.00 17 6 -0.01 -0.07 0.00 -0.06 -0.12 -0.01 0.00 0.03 -0.00 18 6 -0.04 0.01 0.00 -0.05 0.05 0.00 0.01 -0.01 -0.00 19 6 0.01 0.02 -0.00 0.04 0.03 -0.01 -0.00 -0.01 0.00 20 6 0.10 0.06 -0.04 0.06 -0.03 0.01 -0.05 -0.03 0.02 21 6 0.08 0.05 -0.11 -0.02 0.00 0.03 -0.01 -0.00 0.04 22 6 -0.02 -0.07 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 23 6 0.02 0.01 -0.02 -0.01 -0.02 0.01 0.05 0.08 -0.03 24 6 -0.04 -0.03 0.06 0.04 0.04 -0.05 -0.18 -0.19 0.22 25 6 0.03 0.04 -0.05 -0.02 -0.01 0.03 0.05 0.02 -0.10 26 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 27 6 -0.01 -0.05 -0.02 0.00 0.03 0.01 -0.00 -0.09 -0.06 28 6 0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.02 29 6 -0.02 0.01 0.05 0.01 -0.01 -0.03 -0.04 0.04 0.12 30 6 0.00 -0.03 -0.03 -0.00 0.02 0.02 0.02 -0.05 -0.08 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.04 -0.05 0.10 -0.04 -0.05 0.22 -0.02 -0.02 0.09 33 1 0.01 0.02 -0.05 -0.05 -0.06 0.25 -0.00 -0.00 0.15 34 1 -0.04 0.06 -0.02 -0.24 0.06 -0.09 0.03 -0.04 0.02 35 1 0.00 0.08 -0.01 -0.08 0.01 0.05 0.01 -0.03 0.01 36 1 -0.18 -0.07 0.57 0.00 0.04 -0.07 0.02 0.08 -0.19 37 1 0.00 0.07 0.05 -0.01 -0.05 -0.03 0.03 0.21 0.13 38 1 -0.05 -0.01 0.12 0.03 0.00 -0.06 -0.06 0.01 0.16 39 1 -0.01 0.14 0.13 0.01 -0.10 -0.09 -0.01 0.37 0.31 40 1 0.05 0.02 -0.09 -0.03 -0.02 0.05 0.11 0.09 -0.20 41 1 0.00 -0.03 -0.03 -0.00 -0.00 0.01 0.02 0.07 0.01 42 1 0.12 0.01 -0.04 -0.07 0.00 0.00 0.13 -0.01 -0.26 43 1 -0.11 -0.03 0.17 -0.39 0.01 0.68 0.05 0.06 0.02 94 95 96 A A A Frequencies -- 1390.1763 1396.7515 1438.0843 Red. masses -- 3.4283 2.4923 3.6835 Frc consts -- 3.9036 2.8648 4.4883 IR Inten -- 9.2133 37.7801 15.6580 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.03 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 3 9 0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 4 8 0.01 0.05 0.03 0.01 0.02 0.01 0.00 -0.00 -0.00 5 1 0.09 0.26 -0.04 0.04 0.12 -0.01 -0.02 -0.05 0.01 6 7 -0.04 -0.06 -0.06 0.05 0.08 0.11 0.04 0.07 0.15 7 7 -0.03 -0.05 -0.03 0.03 0.05 0.02 0.02 0.01 -0.20 8 7 0.02 0.05 0.05 -0.04 -0.04 -0.09 0.07 0.10 0.00 9 7 -0.03 -0.01 0.06 0.02 0.01 -0.04 -0.01 0.01 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.03 0.05 -0.01 -0.03 -0.05 0.03 -0.05 -0.07 0.22 12 6 0.02 0.04 0.07 -0.04 -0.07 -0.10 -0.06 -0.12 -0.21 13 6 0.01 0.01 0.00 0.13 0.04 -0.07 -0.08 -0.03 0.06 14 6 -0.11 -0.14 -0.03 -0.07 -0.08 0.01 -0.02 0.02 0.02 15 6 0.15 0.06 0.02 0.09 0.07 -0.00 0.01 -0.02 0.01 16 6 -0.09 -0.09 -0.02 -0.05 -0.05 -0.01 -0.00 -0.00 -0.00 17 6 0.05 0.21 0.00 0.00 0.06 -0.00 0.01 0.02 0.00 18 6 0.07 -0.07 -0.01 0.02 -0.02 -0.00 -0.01 -0.02 -0.00 19 6 -0.06 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 20 6 -0.13 -0.01 0.03 -0.06 -0.03 0.02 0.01 -0.00 0.00 21 6 0.03 0.01 -0.06 -0.02 0.00 0.04 0.03 0.00 -0.06 22 6 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.02 23 6 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 24 6 0.05 0.05 -0.05 -0.03 -0.04 0.03 0.01 0.02 -0.00 25 6 -0.01 0.00 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 26 6 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 27 6 -0.00 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 29 6 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.01 30 6 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.05 -0.08 0.14 0.03 0.05 -0.08 0.13 0.20 -0.06 33 1 0.03 0.05 0.04 -0.06 -0.10 -0.06 -0.17 -0.27 0.40 34 1 0.36 -0.17 0.17 0.08 -0.07 0.05 0.04 -0.01 0.02 35 1 0.12 -0.04 -0.01 0.02 -0.03 0.02 0.04 0.03 0.01 36 1 -0.27 0.08 0.30 -0.01 0.09 -0.17 -0.09 -0.02 0.16 37 1 -0.01 -0.04 -0.03 0.01 0.03 0.02 -0.01 -0.00 0.01 38 1 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.02 39 1 0.00 -0.08 -0.07 0.00 0.06 0.04 -0.00 -0.01 -0.00 40 1 -0.03 -0.02 0.05 0.02 0.01 -0.04 -0.01 -0.01 0.02 41 1 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 42 1 0.28 0.03 -0.45 -0.34 0.06 0.49 0.40 -0.12 -0.23 43 1 -0.07 -0.03 0.07 -0.41 -0.13 0.47 0.34 0.23 -0.10 97 98 99 A A A Frequencies -- 1464.6279 1476.2865 1485.3262 Red. masses -- 3.3544 3.4543 1.2632 Frc consts -- 4.2396 4.4356 1.6420 IR Inten -- 26.3587 303.8610 32.2849 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.04 0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 5 1 0.02 0.04 -0.01 0.04 0.09 -0.01 0.01 0.04 -0.01 6 7 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 7 7 0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.00 0.01 0.02 8 7 0.00 0.00 0.00 0.02 0.03 -0.00 -0.02 -0.03 0.00 9 7 -0.03 -0.03 0.04 0.00 0.00 -0.01 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.02 12 6 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 13 6 -0.01 -0.00 0.01 0.02 0.01 0.05 -0.05 -0.01 -0.06 14 6 0.01 -0.00 -0.01 0.02 -0.05 -0.02 -0.01 -0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.03 -0.05 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 -0.01 0.07 -0.02 -0.01 0.01 -0.01 17 6 0.00 -0.00 0.00 -0.04 -0.15 0.02 -0.01 -0.03 0.00 18 6 0.01 0.00 0.00 0.24 0.18 0.03 0.06 0.04 0.01 19 6 -0.00 -0.00 0.00 -0.05 -0.15 0.03 -0.02 -0.04 0.01 20 6 -0.00 0.00 -0.00 -0.19 0.13 -0.04 -0.06 0.02 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.01 22 6 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.02 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 0.06 0.03 -0.12 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 25 6 -0.07 -0.11 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.05 0.09 0.19 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.07 -0.02 -0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 -0.06 -0.14 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.03 0.09 0.15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.06 -0.03 -0.16 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.00 33 1 -0.00 -0.01 0.01 -0.02 -0.03 0.03 0.02 0.02 -0.02 34 1 -0.00 0.00 -0.00 -0.03 0.08 -0.04 -0.00 0.02 -0.00 35 1 -0.01 -0.01 -0.01 -0.31 -0.43 -0.23 -0.07 -0.10 -0.05 36 1 -0.01 -0.01 0.02 0.01 0.01 0.01 -0.01 0.01 0.00 37 1 0.01 -0.08 -0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.23 0.17 -0.43 -0.00 -0.00 0.01 -0.00 -0.00 0.00 39 1 0.07 0.34 0.09 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 40 1 0.22 0.17 -0.40 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 41 1 0.06 0.34 0.12 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.02 -0.00 -0.03 -0.21 0.22 -0.37 0.45 -0.34 0.43 43 1 0.01 0.00 -0.01 -0.25 -0.32 -0.18 0.32 0.49 0.33 100 101 102 A A A Frequencies -- 1520.1983 1531.8789 1545.1632 Red. masses -- 3.7708 4.9643 3.2168 Frc consts -- 5.1343 6.8637 4.5251 IR Inten -- 31.7913 29.8719 19.4123 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.02 0.00 -0.05 -0.01 0.00 0.02 -0.01 0.00 0.04 5 1 -0.21 -0.56 0.09 0.11 0.24 -0.03 0.16 0.39 -0.06 6 7 -0.01 -0.02 -0.03 -0.03 -0.05 -0.08 -0.00 -0.01 -0.01 7 7 0.01 0.02 -0.02 0.05 0.07 -0.16 0.01 0.01 -0.04 8 7 -0.03 -0.06 0.08 -0.11 -0.18 0.31 -0.02 -0.03 0.06 9 7 -0.04 0.05 0.15 0.02 -0.02 -0.05 0.01 -0.02 -0.05 10 7 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 11 6 -0.01 -0.01 0.02 -0.04 -0.06 0.14 -0.01 -0.01 0.04 12 6 0.03 0.05 -0.01 0.11 0.17 -0.12 0.02 0.03 -0.03 13 6 0.08 0.01 -0.09 0.05 0.06 -0.10 -0.03 0.02 0.01 14 6 -0.13 0.11 0.19 -0.01 -0.03 -0.05 0.08 -0.08 -0.13 15 6 0.05 -0.07 0.04 -0.00 0.01 -0.00 -0.03 0.04 -0.02 16 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 18 6 0.04 0.02 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 19 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 20 6 -0.02 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.02 0.01 21 6 0.04 -0.02 -0.12 0.00 0.01 0.00 -0.05 0.01 0.13 22 6 0.05 -0.06 -0.18 -0.03 0.01 0.08 0.01 0.03 0.00 23 6 -0.02 -0.09 -0.05 0.01 0.07 0.04 -0.02 -0.12 -0.07 24 6 0.02 0.12 0.07 -0.01 -0.08 -0.05 0.02 0.14 0.07 25 6 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.03 0.08 26 6 0.03 0.02 -0.04 -0.02 -0.02 0.04 0.05 0.04 -0.07 27 6 -0.01 -0.05 -0.02 0.01 0.04 0.02 -0.01 -0.08 -0.04 28 6 -0.02 0.01 0.06 0.02 -0.01 -0.05 -0.05 0.01 0.13 29 6 0.02 0.04 -0.02 -0.02 -0.03 0.03 0.06 0.07 -0.08 30 6 0.00 -0.07 -0.05 0.00 0.06 0.04 -0.01 -0.12 -0.07 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 32 1 0.04 0.06 -0.07 0.17 0.26 -0.19 0.03 0.05 -0.03 33 1 0.03 0.05 0.05 0.07 0.13 0.28 0.01 0.02 0.06 34 1 0.05 -0.01 0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 35 1 -0.02 -0.05 -0.04 0.00 0.01 0.01 0.01 0.02 0.02 36 1 -0.09 -0.02 0.07 0.01 0.01 0.02 0.10 0.02 -0.14 37 1 -0.05 0.03 0.14 0.04 -0.02 -0.10 -0.06 0.01 0.16 38 1 -0.06 0.01 0.16 0.05 -0.01 -0.13 -0.12 0.02 0.29 39 1 -0.01 0.15 0.14 0.01 -0.12 -0.12 -0.02 0.26 0.25 40 1 -0.06 0.03 0.16 0.05 -0.02 -0.14 -0.13 0.04 0.34 41 1 -0.00 0.18 0.15 0.01 -0.14 -0.13 -0.02 0.30 0.28 42 1 -0.28 0.04 0.30 -0.17 0.03 0.30 0.08 -0.01 -0.05 43 1 -0.02 -0.06 -0.07 -0.03 -0.13 -0.33 -0.02 -0.02 -0.06 103 104 105 A A A Frequencies -- 1592.2265 1599.0556 1604.2921 Red. masses -- 5.5657 4.6952 6.8339 Frc consts -- 8.3134 7.0735 10.3630 IR Inten -- 112.3269 123.6507 6.9649 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.10 -0.27 0.05 0.02 0.03 0.00 -0.04 -0.11 0.02 6 7 0.00 0.00 -0.00 0.02 0.02 -0.20 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.01 0.05 0.08 -0.14 -0.00 -0.00 0.01 8 7 0.01 0.01 -0.02 0.00 0.00 -0.17 0.00 0.00 -0.00 9 7 0.04 -0.10 -0.18 -0.00 0.00 0.00 0.05 -0.10 -0.19 10 7 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 11 6 -0.00 -0.00 -0.01 -0.10 -0.15 0.27 0.00 0.00 -0.01 12 6 -0.00 -0.01 0.01 -0.02 -0.02 0.34 -0.00 -0.00 -0.00 13 6 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 -0.00 -0.00 14 6 -0.09 0.07 0.11 -0.00 -0.00 0.00 -0.04 0.03 0.05 15 6 0.02 -0.04 0.01 0.00 0.00 -0.00 0.01 -0.02 0.01 16 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 21 6 0.10 0.02 -0.20 0.00 -0.00 0.00 0.06 0.01 -0.10 22 6 -0.13 0.06 0.35 0.00 0.00 -0.00 -0.08 0.07 0.25 23 6 0.01 0.08 0.04 -0.00 -0.00 -0.00 -0.04 -0.25 -0.15 24 6 0.03 -0.10 -0.16 -0.00 0.00 0.00 0.02 0.31 0.26 25 6 -0.04 0.09 0.15 0.00 -0.00 -0.00 0.07 -0.02 -0.19 26 6 0.03 0.03 -0.04 -0.00 -0.00 0.00 -0.07 -0.07 0.11 27 6 -0.00 -0.08 -0.06 0.00 0.00 0.00 0.03 0.16 0.06 28 6 -0.04 0.02 0.12 0.00 -0.00 -0.00 -0.03 -0.16 -0.06 29 6 0.06 0.03 -0.13 -0.00 -0.00 0.00 -0.01 0.04 0.06 30 6 -0.02 -0.08 -0.01 0.00 0.00 -0.00 0.00 -0.02 -0.02 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 32 1 -0.00 -0.00 -0.00 0.26 0.40 -0.33 -0.01 -0.01 0.00 33 1 -0.00 -0.00 -0.02 0.11 0.16 -0.52 -0.00 -0.00 0.00 34 1 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 35 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 36 1 -0.15 -0.03 0.31 -0.00 0.00 -0.00 -0.08 -0.01 0.17 37 1 0.05 -0.07 -0.20 -0.00 0.00 0.01 -0.13 0.03 0.31 38 1 -0.10 0.01 0.25 0.00 -0.00 -0.01 0.14 -0.03 -0.39 39 1 -0.01 0.21 0.18 0.00 -0.00 -0.00 0.04 -0.19 -0.25 40 1 -0.13 -0.01 0.30 0.00 0.00 -0.01 0.09 0.07 -0.15 41 1 -0.03 0.17 0.21 0.00 -0.00 -0.00 0.01 -0.06 -0.07 42 1 -0.06 0.01 0.06 0.03 -0.02 0.10 -0.02 0.00 0.02 43 1 0.04 0.01 -0.00 -0.00 0.05 0.12 0.02 0.00 -0.01 106 107 108 A A A Frequencies -- 1649.4601 1668.9603 1695.7077 Red. masses -- 7.7153 8.7343 6.2651 Frc consts -- 12.3677 14.3340 10.6140 IR Inten -- 0.7255 197.0995 129.8724 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.07 -0.02 -0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.01 0.06 0.08 0.00 -0.00 -0.00 -0.00 0.01 0.01 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 15 6 -0.00 0.01 -0.00 0.05 0.02 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.41 0.26 -0.18 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.46 -0.27 0.16 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.04 0.04 0.01 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 -0.24 0.08 -0.03 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.15 -0.14 0.04 0.00 -0.00 0.00 21 6 -0.02 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 22 6 0.03 -0.04 -0.10 -0.00 -0.00 0.00 0.01 -0.01 -0.03 23 6 0.02 0.09 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.04 -0.16 -0.05 -0.00 0.00 0.00 -0.01 0.02 0.05 25 6 0.16 0.37 -0.08 -0.00 0.00 0.00 0.06 -0.07 -0.20 26 6 -0.11 -0.16 0.14 0.00 -0.00 -0.00 -0.11 0.04 0.30 27 6 0.06 0.24 0.05 -0.00 0.00 0.00 0.04 -0.18 -0.24 28 6 -0.14 -0.31 0.10 0.00 -0.00 -0.00 -0.05 0.06 0.17 29 6 0.12 0.15 -0.16 -0.00 0.00 0.00 0.11 -0.04 -0.29 30 6 -0.07 -0.25 -0.03 0.00 -0.00 -0.00 -0.05 0.18 0.25 31 6 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.36 0.21 0.20 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.19 0.22 -0.04 0.00 0.00 -0.00 36 1 0.03 0.00 -0.06 -0.01 0.03 -0.05 0.01 0.00 -0.02 37 1 0.05 0.05 -0.05 -0.00 0.00 0.00 -0.00 0.01 0.03 38 1 0.06 -0.15 -0.25 -0.00 -0.00 0.00 0.17 0.12 -0.32 39 1 0.08 -0.13 -0.28 -0.00 -0.00 -0.00 0.04 0.32 0.15 40 1 -0.08 0.12 0.28 0.00 0.00 -0.00 -0.17 -0.12 0.30 41 1 -0.08 0.10 0.28 0.00 0.00 0.00 -0.04 -0.32 -0.14 42 1 0.00 -0.00 -0.00 -0.03 0.02 -0.01 0.00 0.00 -0.00 43 1 -0.01 -0.00 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 1805.1801 2414.1760 3119.7797 Red. masses -- 10.5933 12.6885 1.0682 Frc consts -- 20.3386 43.5712 6.1255 IR Inten -- 112.0896 187.1042 13.1693 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.15 -0.23 -0.52 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.03 0.04 14 6 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.05 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.19 0.11 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.21 -0.12 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.36 -0.10 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.63 -0.14 0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.35 0.25 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.03 -0.04 -0.10 -0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.20 0.31 0.71 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.20 0.07 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.11 0.23 0.11 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.01 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.03 -0.02 0.01 0.00 -0.00 0.00 -0.11 -0.30 -0.08 43 1 0.01 0.02 0.02 0.00 -0.00 0.00 -0.55 0.68 -0.35 112 113 114 A A A Frequencies -- 3191.0114 3217.0498 3220.1000 Red. masses -- 1.0911 1.0900 1.0995 Frc consts -- 6.5462 6.6466 6.7171 IR Inten -- 24.5097 4.1932 0.2463 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.09 -0.01 14 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.07 0.05 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.05 -0.06 -0.03 -0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.75 -0.59 -0.27 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 0.56 0.72 0.35 0.12 0.16 0.08 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 -0.07 -0.18 -0.05 0.32 0.83 0.24 43 1 -0.00 0.00 -0.00 0.04 -0.05 0.02 -0.18 0.22 -0.11 115 116 117 A A A Frequencies -- 3236.6036 3242.1111 3250.6206 Red. masses -- 1.0890 1.0910 1.0966 Frc consts -- 6.7212 6.7569 6.8267 IR Inten -- 6.1055 1.8632 3.8320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.02 -0.07 -0.01 0.00 0.01 0.00 0.01 0.05 0.01 27 6 0.02 0.03 -0.03 -0.00 -0.00 0.01 0.03 0.04 -0.05 28 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.02 -0.08 -0.02 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.02 -0.02 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 -0.03 0.02 0.00 0.00 -0.00 0.02 0.03 -0.01 38 1 0.18 0.79 0.16 -0.02 -0.09 -0.02 -0.12 -0.51 -0.11 39 1 -0.25 -0.30 0.36 0.04 0.05 -0.06 -0.39 -0.47 0.57 40 1 0.02 0.11 0.02 0.20 0.88 0.19 -0.00 -0.01 -0.00 41 1 -0.02 -0.03 0.03 -0.16 -0.19 0.23 -0.04 -0.04 0.05 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3259.7806 3267.1970 3300.9023 Red. masses -- 1.0947 1.0919 1.0975 Frc consts -- 6.8535 6.8671 7.0457 IR Inten -- 0.3612 17.6690 1.3726 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 6 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 -0.06 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.09 0.01 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.04 0.05 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.31 0.55 0.67 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.19 0.32 0.09 34 1 0.00 0.00 -0.00 0.21 0.97 -0.12 -0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.01 0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 0.03 0.04 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.33 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.44 -0.52 0.64 0.00 0.00 -0.00 -0.00 0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3304.0404 3305.9841 3629.1994 Red. masses -- 1.0958 1.1027 1.0666 Frc consts -- 7.0484 7.1010 8.2768 IR Inten -- 9.2797 4.4572 745.2689 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.06 5 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.12 0.28 0.95 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.04 -0.07 -0.02 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.05 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 -0.13 -0.23 -0.28 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.45 0.77 0.22 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.52 0.72 -0.44 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.01 0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5506.34367******************** X -0.33198 -0.58972 0.73622 Y 0.04938 0.76854 0.63789 Z 0.94199 -0.24813 0.22602 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01573 0.00306 0.00297 Rotational constants (GHZ): 0.32776 0.06378 0.06190 Zero-point vibrational energy 810898.5 (Joules/Mol) 193.80938 (Kcal/Mol) Warning -- explicit consideration of 40 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.35 17.72 36.07 55.10 67.42 (Kelvin) 75.68 79.63 121.98 133.49 141.85 184.76 211.10 228.88 249.56 275.28 303.01 329.66 369.76 378.78 414.11 434.70 449.96 464.59 500.28 554.08 582.15 588.19 602.09 658.88 666.91 687.67 741.89 773.43 780.13 804.70 822.89 827.83 837.55 865.69 882.03 905.54 938.59 947.95 960.21 1000.52 1004.20 1009.34 1033.87 1070.43 1075.11 1131.50 1145.02 1154.61 1169.66 1237.76 1241.83 1260.44 1271.51 1280.01 1285.59 1331.26 1338.40 1357.01 1368.89 1419.22 1432.75 1438.13 1460.51 1468.11 1493.16 1497.51 1531.38 1580.92 1624.84 1650.37 1705.87 1718.74 1735.24 1750.52 1773.38 1782.26 1788.86 1813.44 1819.73 1849.78 1898.11 1906.55 1922.35 1937.32 1949.76 1961.33 1973.47 1989.49 2000.15 2009.61 2069.08 2107.27 2124.05 2137.05 2187.23 2204.03 2223.15 2290.86 2300.68 2308.22 2373.21 2401.26 2439.75 2597.25 3473.46 4488.67 4591.15 4628.62 4633.01 4656.75 4664.67 4676.92 4690.10 4700.77 4749.26 4753.78 4756.57 5221.61 Zero-point correction= 0.308855 (Hartree/Particle) Thermal correction to Energy= 0.333436 Thermal correction to Enthalpy= 0.334381 Thermal correction to Gibbs Free Energy= 0.249402 Sum of electronic and zero-point Energies= -1753.914793 Sum of electronic and thermal Energies= -1753.890212 Sum of electronic and thermal Enthalpies= -1753.889267 Sum of electronic and thermal Free Energies= -1753.974246 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 209.235 93.866 178.852 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.761 Vibrational 207.457 87.905 98.088 Vibration 1 0.593 1.987 9.345 Vibration 2 0.593 1.987 7.597 Vibration 3 0.593 1.985 6.186 Vibration 4 0.594 1.982 5.345 Vibration 5 0.595 1.979 4.946 Vibration 6 0.596 1.977 4.717 Vibration 7 0.596 1.975 4.617 Vibration 8 0.601 1.960 3.777 Vibration 9 0.602 1.954 3.601 Vibration 10 0.604 1.950 3.482 Vibration 11 0.611 1.925 2.970 Vibration 12 0.617 1.906 2.714 Vibration 13 0.621 1.892 2.561 Vibration 14 0.627 1.875 2.398 Vibration 15 0.634 1.852 2.215 Vibration 16 0.643 1.825 2.038 Vibration 17 0.652 1.797 1.886 Vibration 18 0.667 1.751 1.682 Vibration 19 0.670 1.740 1.640 Vibration 20 0.685 1.696 1.487 Vibration 21 0.694 1.670 1.405 Vibration 22 0.701 1.649 1.348 Vibration 23 0.708 1.630 1.295 Vibration 24 0.725 1.580 1.177 Vibration 25 0.754 1.502 1.019 Vibration 26 0.770 1.460 0.946 Vibration 27 0.773 1.451 0.931 Vibration 28 0.781 1.430 0.897 Vibration 29 0.816 1.343 0.772 Vibration 30 0.821 1.331 0.756 Vibration 31 0.834 1.299 0.716 Vibration 32 0.871 1.215 0.620 Vibration 33 0.893 1.167 0.571 Vibration 34 0.897 1.157 0.561 Vibration 35 0.915 1.119 0.525 Vibration 36 0.928 1.092 0.501 Vibration 37 0.932 1.085 0.494 Vibration 38 0.939 1.070 0.481 Vibration 39 0.960 1.028 0.447 Vibration 40 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.191913-114 -114.716895 -264.145413 Total V=0 0.222012D+28 27.346376 62.967359 Vib (Bot) 0.234201-130 -130.630411 -300.787638 Vib (Bot) 1 0.405480D+02 1.607969 3.702487 Vib (Bot) 2 0.168209D+02 1.225850 2.822625 Vib (Bot) 3 0.826048D+01 0.917005 2.111482 Vib (Bot) 4 0.540307D+01 0.732641 1.686967 Vib (Bot) 5 0.441264D+01 0.644698 1.484473 Vib (Bot) 6 0.392928D+01 0.594313 1.368456 Vib (Bot) 7 0.373319D+01 0.572080 1.317262 Vib (Bot) 8 0.242729D+01 0.385121 0.886775 Vib (Bot) 9 0.221492D+01 0.345359 0.795218 Vib (Bot) 10 0.208219D+01 0.318521 0.733422 Vib (Bot) 11 0.158814D+01 0.200889 0.462563 Vib (Bot) 12 0.138331D+01 0.140920 0.324481 Vib (Bot) 13 0.127122D+01 0.104222 0.239979 Vib (Bot) 14 0.116052D+01 0.064651 0.148865 Vib (Bot) 15 0.104553D+01 0.019335 0.044521 Vib (Bot) 16 0.942857D+00 -0.025554 -0.058841 Vib (Bot) 17 0.859947D+00 -0.065529 -0.150885 Vib (Bot) 18 0.756888D+00 -0.120968 -0.278540 Vib (Bot) 19 0.736586D+00 -0.132777 -0.305730 Vib (Bot) 20 0.665196D+00 -0.177050 -0.407673 Vib (Bot) 21 0.628688D+00 -0.201565 -0.464120 Vib (Bot) 22 0.603675D+00 -0.219197 -0.504719 Vib (Bot) 23 0.581150D+00 -0.235712 -0.542747 Vib (Bot) 24 0.531389D+00 -0.274587 -0.632261 Vib (Bot) 25 0.467809D+00 -0.329931 -0.759694 Vib (Bot) 26 0.439018D+00 -0.357518 -0.823214 Vib (Bot) 27 0.433152D+00 -0.363360 -0.836667 Vib (Bot) 28 0.420086D+00 -0.376662 -0.867296 Vib (Bot) 29 0.372046D+00 -0.429403 -0.988737 Vib (Bot) 30 0.365875D+00 -0.436667 -1.005463 Vib (Bot) 31 0.350533D+00 -0.455271 -1.048301 Vib (Bot) 32 0.314287D+00 -0.502673 -1.157448 Vib (Bot) 33 0.295406D+00 -0.529581 -1.219404 Vib (Bot) 34 0.291586D+00 -0.535233 -1.232420 Vib (Bot) 35 0.278082D+00 -0.555826 -1.279838 Vib (Bot) 36 0.268579D+00 -0.570927 -1.314609 Vib (Bot) 37 0.266070D+00 -0.575004 -1.323995 Vib (Bot) 38 0.261211D+00 -0.583009 -1.342429 Vib (Bot) 39 0.247741D+00 -0.606003 -1.395373 Vib (Bot) 40 0.240300D+00 -0.619247 -1.425868 Vib (V=0) 0.270932D+12 11.432861 26.325134 Vib (V=0) 1 0.410511D+02 1.613325 3.714817 Vib (V=0) 2 0.173284D+02 1.238758 2.852345 Vib (V=0) 3 0.877560D+01 0.943277 2.171975 Vib (V=0) 4 0.592616D+01 0.772773 1.779376 Vib (V=0) 5 0.494088D+01 0.693804 1.597543 Vib (V=0) 6 0.446097D+01 0.649429 1.495365 Vib (V=0) 7 0.426652D+01 0.630074 1.450799 Vib (V=0) 8 0.297825D+01 0.473961 1.091336 Vib (V=0) 9 0.277066D+01 0.442583 1.019085 Vib (V=0) 10 0.264138D+01 0.421832 0.971303 Vib (V=0) 11 0.216499D+01 0.335456 0.772415 Vib (V=0) 12 0.197090D+01 0.294665 0.678491 Vib (V=0) 13 0.186602D+01 0.270916 0.623807 Vib (V=0) 14 0.176364D+01 0.246411 0.567383 Vib (V=0) 15 0.165893D+01 0.219829 0.506175 Vib (V=0) 16 0.156723D+01 0.195133 0.449309 Vib (V=0) 17 0.149474D+01 0.174566 0.401952 Vib (V=0) 18 0.140713D+01 0.148333 0.341550 Vib (V=0) 19 0.139026D+01 0.143095 0.329489 Vib (V=0) 20 0.133216D+01 0.124556 0.286800 Vib (V=0) 21 0.130327D+01 0.115036 0.264879 Vib (V=0) 22 0.128385D+01 0.108515 0.249865 Vib (V=0) 23 0.126664D+01 0.102653 0.236367 Vib (V=0) 24 0.122964D+01 0.089778 0.206721 Vib (V=0) 25 0.118472D+01 0.073617 0.169509 Vib (V=0) 26 0.116538D+01 0.066469 0.153051 Vib (V=0) 27 0.116153D+01 0.065030 0.149737 Vib (V=0) 28 0.115305D+01 0.061848 0.142409 Vib (V=0) 29 0.112323D+01 0.050470 0.116210 Vib (V=0) 30 0.111957D+01 0.049050 0.112943 Vib (V=0) 31 0.111063D+01 0.045571 0.104931 Vib (V=0) 32 0.109057D+01 0.037655 0.086703 Vib (V=0) 33 0.108075D+01 0.033723 0.077651 Vib (V=0) 34 0.107881D+01 0.032945 0.075860 Vib (V=0) 35 0.107213D+01 0.030246 0.069645 Vib (V=0) 36 0.106757D+01 0.028396 0.065384 Vib (V=0) 37 0.106639D+01 0.027915 0.064276 Vib (V=0) 38 0.106412D+01 0.026990 0.062148 Vib (V=0) 39 0.105801D+01 0.024490 0.056390 Vib (V=0) 40 0.105475D+01 0.023148 0.053301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.241276D+08 7.382514 16.998866 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000000145 -0.000001057 2 9 0.000000174 0.000001464 -0.000000062 3 9 0.000000267 0.000001300 0.000001013 4 8 0.000000062 0.000000861 -0.000000793 5 1 0.000000109 0.000001270 -0.000000932 6 7 0.000000352 0.000002543 0.000000158 7 7 0.000000224 0.000001900 -0.000000563 8 7 0.000000215 0.000001623 -0.000000045 9 7 -0.000000096 -0.000000708 -0.000000039 10 7 -0.000000458 -0.000003726 0.000000652 11 6 0.000000327 0.000002472 -0.000000427 12 6 0.000000293 0.000002019 0.000000325 13 6 0.000000130 0.000000960 -0.000000010 14 6 0.000000074 0.000000785 -0.000000205 15 6 0.000000113 0.000000875 0.000000197 16 6 0.000000145 0.000001074 -0.000000104 17 6 0.000000242 0.000001283 0.000000231 18 6 0.000000233 0.000001231 0.000000861 19 6 0.000000246 0.000001235 0.000001123 20 6 0.000000189 0.000001096 0.000000819 21 6 0.000000042 0.000000245 0.000000040 22 6 -0.000000042 -0.000000202 -0.000000283 23 6 -0.000000194 -0.000000838 -0.000000984 24 6 -0.000000167 -0.000001052 -0.000000415 25 6 -0.000000242 -0.000001640 -0.000000194 26 6 -0.000000325 -0.000002031 -0.000000585 27 6 -0.000000380 -0.000002599 -0.000000382 28 6 -0.000000349 -0.000002715 0.000000242 29 6 -0.000000258 -0.000002319 0.000000622 30 6 -0.000000213 -0.000001774 0.000000424 31 6 -0.000000419 -0.000003254 0.000000497 32 1 0.000000337 0.000002832 -0.000000727 33 1 0.000000311 0.000001870 0.000000780 34 1 0.000000097 0.000001026 -0.000000583 35 1 0.000000231 0.000001135 0.000001102 36 1 0.000000032 0.000000045 0.000000442 37 1 -0.000000243 -0.000001030 -0.000001374 38 1 -0.000000346 -0.000001942 -0.000001059 39 1 -0.000000446 -0.000002890 -0.000000663 40 1 -0.000000252 -0.000002419 0.000001119 41 1 -0.000000151 -0.000001466 0.000000720 42 1 0.000000144 0.000000836 0.000000440 43 1 0.000000085 0.000000768 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000001086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000035 RMS 0.000000010 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00003 0.00189 0.00241 0.00258 0.00633 Eigenvalues --- 0.00816 0.01137 0.01398 0.01542 0.01606 Eigenvalues --- 0.01616 0.01743 0.01791 0.01900 0.02031 Eigenvalues --- 0.02104 0.02258 0.02354 0.02396 0.02420 Eigenvalues --- 0.02480 0.02490 0.02549 0.02683 0.02775 Eigenvalues --- 0.02800 0.02881 0.03302 0.03385 0.03556 Eigenvalues --- 0.03873 0.03882 0.03998 0.04039 0.04414 Eigenvalues --- 0.05216 0.05883 0.06276 0.06608 0.06698 Eigenvalues --- 0.07510 0.07975 0.08237 0.08667 0.09635 Eigenvalues --- 0.10212 0.10594 0.11077 0.11091 0.11285 Eigenvalues --- 0.11505 0.11563 0.11907 0.11971 0.12718 Eigenvalues --- 0.12811 0.14716 0.15672 0.16421 0.17165 Eigenvalues --- 0.17215 0.17864 0.17933 0.18816 0.18880 Eigenvalues --- 0.18956 0.19368 0.19730 0.20223 0.20642 Eigenvalues --- 0.21597 0.22236 0.23202 0.24883 0.25429 Eigenvalues --- 0.26508 0.26834 0.27350 0.27974 0.29991 Eigenvalues --- 0.30673 0.30893 0.31269 0.31456 0.34004 Eigenvalues --- 0.34837 0.35311 0.36072 0.36081 0.36485 Eigenvalues --- 0.36862 0.37015 0.37306 0.37426 0.37595 Eigenvalues --- 0.37869 0.38006 0.38303 0.38596 0.38609 Eigenvalues --- 0.38897 0.39984 0.42754 0.43825 0.44579 Eigenvalues --- 0.44645 0.44799 0.46016 0.46506 0.48234 Eigenvalues --- 0.48761 0.48841 0.49447 0.50763 0.52346 Eigenvalues --- 0.53395 0.53900 0.55565 0.56276 0.59694 Eigenvalues --- 0.62485 0.63765 1.31943 Angle between quadratic step and forces= 81.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017299 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 3.29517 -0.00000 0.00000 -0.00000 -0.00000 3.29517 R2 3.23909 0.00000 0.00000 -0.00000 -0.00000 3.23909 R3 2.53565 0.00000 0.00000 0.00000 0.00000 2.53565 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60634 0.00000 0.00000 -0.00000 -0.00000 2.60634 R7 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 R8 2.49865 -0.00000 0.00000 -0.00000 -0.00000 2.49865 R9 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R10 2.49603 -0.00000 0.00000 -0.00000 -0.00000 2.49603 R11 2.53406 0.00000 0.00000 0.00000 0.00000 2.53406 R12 2.74943 0.00000 0.00000 -0.00000 -0.00000 2.74943 R13 2.45746 -0.00000 0.00000 -0.00000 -0.00000 2.45746 R14 2.60380 -0.00000 0.00000 0.00000 0.00000 2.60380 R15 2.18836 -0.00000 0.00000 0.00000 0.00000 2.18836 R16 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R17 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R18 2.86574 0.00000 0.00000 0.00000 0.00000 2.86574 R19 2.05420 0.00000 0.00000 -0.00000 -0.00000 2.05420 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.94949 -0.00000 0.00000 0.00000 0.00000 2.94949 R22 2.77755 -0.00000 0.00000 -0.00000 -0.00000 2.77755 R23 2.79976 -0.00000 0.00000 -0.00000 -0.00000 2.79976 R24 2.78143 -0.00000 0.00000 0.00000 0.00000 2.78143 R25 2.98058 0.00000 0.00000 -0.00000 -0.00000 2.98058 R26 2.54472 -0.00000 0.00000 -0.00000 -0.00000 2.54472 R27 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R28 2.74587 -0.00000 0.00000 0.00000 0.00000 2.74587 R29 2.54360 -0.00000 0.00000 -0.00000 -0.00000 2.54360 R30 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R31 2.51841 0.00000 0.00000 -0.00000 -0.00000 2.51841 R32 2.79268 -0.00000 0.00000 0.00000 0.00000 2.79268 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58555 0.00000 0.00000 0.00000 0.00000 2.58555 R35 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R36 2.78776 -0.00000 0.00000 0.00000 0.00000 2.78776 R37 2.64829 -0.00000 0.00000 0.00000 0.00000 2.64829 R38 2.64707 0.00000 0.00000 0.00000 0.00000 2.64707 R39 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R40 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R41 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R42 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R43 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R44 2.71736 0.00000 0.00000 -0.00000 -0.00000 2.71736 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 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.87030 0.00000 0.00000 0.00000 0.00000 1.87030 A3 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79498 A5 1.91217 -0.00000 0.00000 -0.00000 -0.00000 1.91217 A6 2.09745 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A7 2.27355 0.00000 0.00000 0.00000 0.00000 2.27355 A8 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 A9 1.99861 -0.00000 0.00000 -0.00000 -0.00000 1.99861 A10 2.15959 0.00000 0.00000 0.00000 0.00000 2.15959 A11 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A12 1.92423 -0.00000 0.00000 0.00000 0.00000 1.92423 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A15 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A16 1.88816 0.00000 0.00000 0.00000 0.00000 1.88816 A17 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A18 1.96310 -0.00000 0.00000 0.00000 0.00000 1.96310 A19 1.87329 0.00000 0.00000 0.00000 0.00000 1.87329 A20 1.91045 0.00000 0.00000 -0.00000 -0.00000 1.91045 A21 1.97948 0.00000 0.00000 -0.00000 -0.00000 1.97947 A22 2.00587 0.00000 0.00000 0.00000 0.00000 2.00587 A23 2.00199 0.00000 0.00000 0.00000 0.00000 2.00199 A24 2.11739 -0.00000 0.00000 -0.00000 -0.00000 2.11739 A25 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A26 2.03204 0.00000 0.00000 0.00000 0.00000 2.03204 A27 2.14730 -0.00000 0.00000 0.00000 0.00000 2.14730 A28 1.94745 -0.00000 0.00000 0.00000 0.00000 1.94745 A29 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.10658 -0.00000 0.00000 0.00000 0.00000 2.10658 A31 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A33 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A34 2.10971 0.00000 0.00000 0.00000 0.00000 2.10971 A35 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 A36 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A37 2.01734 -0.00000 0.00000 -0.00000 -0.00000 2.01734 A38 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 A39 2.18098 0.00000 0.00000 0.00000 0.00000 2.18098 A40 2.15369 -0.00000 0.00000 0.00000 0.00000 2.15369 A41 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06072 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08476 A44 2.18384 0.00000 0.00000 -0.00000 -0.00000 2.18384 A45 2.03217 -0.00000 0.00000 0.00000 0.00000 2.03217 A46 2.12855 0.00000 0.00000 -0.00000 -0.00000 2.12855 A47 1.93514 -0.00000 0.00000 0.00000 0.00000 1.93514 A48 1.94943 -0.00000 0.00000 0.00000 0.00000 1.94943 A49 1.99287 -0.00000 0.00000 -0.00000 -0.00000 1.99287 A50 2.19239 0.00000 0.00000 -0.00000 -0.00000 2.19239 A51 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A52 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A53 2.10009 0.00000 0.00000 -0.00001 -0.00001 2.10009 A54 2.25094 0.00000 0.00000 0.00001 0.00001 2.25095 A55 1.99652 -0.00000 0.00000 -0.00000 -0.00000 1.99651 A56 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07840 A57 2.20825 0.00000 0.00000 0.00000 0.00000 2.20825 A58 2.11657 0.00000 0.00000 0.00000 0.00000 2.11657 A59 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A60 2.07916 0.00000 0.00000 -0.00000 -0.00000 2.07915 A61 2.10661 0.00000 0.00000 0.00000 0.00000 2.10661 A62 2.10120 0.00000 0.00000 0.00000 0.00000 2.10121 A63 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A64 2.08712 -0.00000 0.00000 0.00000 0.00000 2.08712 A65 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A66 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A67 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A68 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A69 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A70 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08733 A71 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A73 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A74 2.07831 -0.00000 0.00000 -0.00000 -0.00000 2.07830 A75 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A76 3.14167 -0.00000 0.00000 -0.00000 -0.00000 3.14167 A77 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00863 0.00000 0.00000 0.00000 0.00000 0.00863 D2 3.13769 -0.00000 0.00000 0.00000 0.00000 3.13769 D3 -0.00913 -0.00000 0.00000 0.00000 0.00000 -0.00913 D4 3.13135 0.00000 0.00000 0.00003 0.00003 3.13138 D5 -0.89791 -0.00000 0.00000 0.00000 0.00000 -0.89790 D6 1.64468 -0.00000 0.00000 0.00000 0.00000 1.64468 D7 2.86424 0.00000 0.00000 0.00000 0.00000 2.86424 D8 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D9 3.13456 0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D11 -3.13128 -0.00000 0.00000 0.00000 0.00000 -3.13128 D12 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D13 3.13375 0.00000 0.00000 -0.00000 -0.00000 3.13375 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 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D17 3.13420 0.00000 0.00000 -0.00000 -0.00000 3.13420 D18 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D19 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00004 D20 -0.82791 -0.00000 0.00000 -0.00001 -0.00001 -0.82792 D21 -2.98114 -0.00000 0.00000 -0.00001 -0.00001 -2.98115 D22 1.22507 -0.00000 0.00000 -0.00001 -0.00001 1.22506 D23 2.30559 -0.00000 0.00000 -0.00001 -0.00001 2.30558 D24 0.15236 -0.00000 0.00000 -0.00001 -0.00001 0.15235 D25 -1.92461 -0.00000 0.00000 -0.00001 -0.00001 -1.92462 D26 -0.00553 0.00000 0.00000 -0.00001 -0.00001 -0.00554 D27 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D28 -0.00180 -0.00000 0.00000 0.00001 0.00001 -0.00179 D29 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D30 1.20762 -0.00000 0.00000 -0.00000 -0.00000 1.20761 D31 -1.29235 -0.00000 0.00000 -0.00000 -0.00000 -1.29235 D32 -2.59642 -0.00000 0.00000 -0.00000 -0.00000 -2.59642 D33 -2.96661 -0.00000 0.00000 -0.00000 -0.00000 -2.96661 D34 0.81661 -0.00000 0.00000 -0.00000 -0.00000 0.81661 D35 -0.48746 -0.00000 0.00000 -0.00000 -0.00000 -0.48746 D36 -0.86432 -0.00000 0.00000 -0.00000 -0.00000 -0.86432 D37 2.91890 -0.00000 0.00000 -0.00000 -0.00000 2.91890 D38 1.61483 -0.00000 0.00000 -0.00000 -0.00000 1.61483 D39 -0.04000 -0.00000 0.00000 0.00000 0.00000 -0.03999 D40 -2.56017 -0.00000 0.00000 0.00000 0.00000 -2.56017 D41 2.45104 -0.00000 0.00000 0.00000 0.00000 2.45104 D42 -0.06914 -0.00000 0.00000 0.00000 0.00000 -0.06914 D43 0.07406 -0.00000 0.00000 -0.00000 -0.00000 0.07406 D44 2.66935 -0.00000 0.00000 -0.00000 -0.00000 2.66935 D45 -2.39719 -0.00000 0.00000 -0.00000 -0.00000 -2.39720 D46 0.19810 -0.00000 0.00000 -0.00000 -0.00000 0.19810 D47 -2.87042 0.00000 0.00000 -0.00000 -0.00000 -2.87043 D48 0.28623 0.00000 0.00000 0.00000 0.00000 0.28623 D49 -0.28141 0.00000 0.00000 -0.00000 -0.00000 -0.28141 D50 2.87524 0.00000 0.00000 0.00000 0.00000 2.87524 D51 2.29894 0.00000 0.00000 -0.00000 -0.00000 2.29894 D52 -0.82759 0.00000 0.00000 0.00000 0.00000 -0.82759 D53 0.06279 -0.00000 0.00000 0.00000 0.00000 0.06279 D54 3.06688 0.00000 0.00000 0.00000 0.00000 3.06688 D55 -2.48363 -0.00000 0.00000 0.00000 0.00000 -2.48363 D56 0.52046 -0.00000 0.00000 -0.00000 -0.00000 0.52046 D57 1.23016 -0.00000 0.00000 0.00000 0.00000 1.23017 D58 -2.04893 -0.00000 0.00000 0.00000 0.00000 -2.04893 D59 -0.20630 -0.00000 0.00000 0.00000 0.00000 -0.20629 D60 -2.55839 -0.00000 0.00000 0.00000 0.00000 -2.55839 D61 2.32198 -0.00000 0.00000 0.00000 0.00000 2.32198 D62 -0.03011 -0.00000 0.00000 0.00000 0.00000 -0.03011 D63 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D64 -0.20993 -0.00000 0.00000 0.00000 0.00000 -0.20993 D65 -0.02275 -0.00000 0.00000 -0.00000 -0.00000 -0.02275 D66 2.91649 0.00000 0.00000 -0.00000 -0.00000 2.91649 D67 -2.83357 0.00000 0.00000 -0.00000 -0.00000 -2.83357 D68 0.50843 0.00000 0.00000 -0.00000 -0.00000 0.50843 D69 0.50625 -0.00000 0.00000 0.00000 0.00000 0.50625 D70 -2.43494 0.00000 0.00000 0.00000 0.00000 -2.43494 D71 -0.27051 0.00000 0.00000 -0.00000 -0.00000 -0.27051 D72 2.65563 0.00000 0.00000 -0.00000 -0.00000 2.65563 D73 2.74632 0.00000 0.00000 -0.00000 -0.00000 2.74632 D74 -0.25219 -0.00000 0.00000 0.00000 0.00000 -0.25219 D75 -0.11336 -0.00000 0.00000 0.00002 0.00002 -0.11334 D76 3.01500 -0.00000 0.00000 0.00002 0.00002 3.01503 D77 1.20615 -0.00000 0.00000 0.00002 0.00002 1.20617 D78 -1.94867 -0.00000 0.00000 0.00002 0.00002 -1.94865 D79 -2.73058 -0.00000 0.00000 0.00002 0.00002 -2.73056 D80 0.39778 -0.00000 0.00000 0.00002 0.00002 0.39780 D81 0.00826 0.00000 0.00000 -0.00001 -0.00001 0.00825 D82 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13942 D83 -3.13210 -0.00000 0.00000 -0.00004 -0.00004 -3.13214 D84 0.00341 0.00000 0.00000 -0.00002 -0.00002 0.00338 D85 -3.05719 -0.00000 0.00000 -0.00030 -0.00030 -3.05749 D86 0.08571 -0.00000 0.00000 -0.00030 -0.00030 0.08540 D87 0.09075 -0.00000 0.00000 -0.00032 -0.00032 0.09043 D88 -3.04954 -0.00000 0.00000 -0.00032 -0.00032 -3.04986 D89 -3.13529 -0.00000 0.00000 -0.00002 -0.00002 -3.13531 D90 0.01215 -0.00000 0.00000 -0.00004 -0.00004 0.01211 D91 0.00500 -0.00000 0.00000 -0.00002 -0.00002 0.00499 D92 -3.13074 0.00000 0.00000 -0.00004 -0.00004 -3.13078 D93 3.13642 0.00000 0.00000 0.00001 0.00001 3.13643 D94 -0.00404 0.00000 0.00000 0.00001 0.00001 -0.00403 D95 -0.00389 0.00000 0.00000 0.00001 0.00001 -0.00388 D96 3.13883 -0.00000 0.00000 0.00001 0.00001 3.13884 D97 -0.00255 -0.00000 0.00000 0.00001 0.00001 -0.00254 D98 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D99 3.13328 -0.00000 0.00000 0.00003 0.00003 3.13331 D100 -0.00551 -0.00000 0.00000 0.00002 0.00002 -0.00549 D101 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D102 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D103 3.13775 -0.00000 0.00000 0.00001 0.00001 3.13776 D104 -0.00223 0.00000 0.00000 0.00001 0.00001 -0.00222 D105 0.00215 -0.00000 0.00000 -0.00001 -0.00001 0.00214 D106 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D107 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D108 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D109 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D110 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D111 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D112 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001005 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-7.696556D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7437 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7141 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3418 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3792 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3552 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3222 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -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) 1.3779 -DE/DX = 0.0 ! ! R15 R(10,31) 1.158 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0804 -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) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5608 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4698 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4816 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4719 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5773 -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) 1.4531 -DE/DX = 0.0 ! ! R29 R(18,19) 1.346 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3327 -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) 1.4008 -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) 89.0172 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1603 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8328 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8446 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.559 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1747 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.265 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7009 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.512 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7356 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7523 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2502 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0213 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7279 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2449 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1838 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0987 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4774 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3315 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4609 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.4156 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9279 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.7054 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3175 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8059 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4273 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0311 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5807 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9765 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6981 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3282 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4836 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1825 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8773 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.847 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2716 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.5849 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3359 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9607 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.3972 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0703 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.9903 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.4482 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1248 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4346 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.957 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.8755 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.6942 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1829 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6148 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1985 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.704 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3261 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.9698 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3918 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0837 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5236 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.2707 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6025 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1267 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.6997 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3903 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9092 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.583 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4523 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9645 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.3207 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.8792 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.5954 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9383 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4662 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6738 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0781 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2481 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0044 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0018 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.4945 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7765 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.523 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.4147 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.4461 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.2332 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.1091 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.3866 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5969 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3167 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4091 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0741 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5504 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2909 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6929 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1631 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5767 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7377 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.002 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.4363 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -170.8073 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 70.1909 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 132.1 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.729 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.2728 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3174 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6421 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1028 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7827 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1911 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.0464 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -148.7637 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -169.9744 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.788 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -27.9293 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.522 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 167.2404 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.5231 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2915 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.6869 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4342 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9612 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.243 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9426 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.3492 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3503 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.4633 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.3996 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.1239 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.739 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.7195 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.4176 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.5975 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.7194 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.3016 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.8202 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.4834 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.3948 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.8198 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.5849 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.0398 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7253 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5656 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -12.0284 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3033 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.1027 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3513 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.1309 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.006 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.5118 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.4991 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.1563 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.3524 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.4494 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.494 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.7482 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.1086 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.6492 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.4497 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.7925 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4727 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8754 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.4582 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.1938 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -175.1815 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 4.8933 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 5.1812 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -174.7439 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.6398 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.6939 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.2857 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.3806 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.7044 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2309 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.2223 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.8424 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.1457 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9858 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.5255 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.3146 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0605 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9679 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.7804 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1271 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1228 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9445 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9698 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0371 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0204 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.955 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9119 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.261928D+01 0.665755D+01 0.222072D+02 x 0.129992D+01 0.330407D+01 0.110212D+02 y -0.202096D+01 -0.513676D+01 -0.171344D+02 z -0.104239D+01 -0.264949D+01 -0.883774D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.358230D+03 0.530842D+02 0.590642D+02 aniso 0.192241D+03 0.284872D+02 0.316963D+02 xx 0.267064D+03 0.395748D+02 0.440329D+02 yx 0.789456D+01 0.116985D+01 0.130164D+01 yy 0.367480D+03 0.544549D+02 0.605892D+02 zx -0.639203D+02 -0.947201D+01 -0.105390D+02 zy 0.248441D+02 0.368152D+01 0.409624D+01 zz 0.440146D+03 0.652229D+02 0.725703D+02 ---------------------------------------------------------------------- Dipole orientation: 16 12.14809329 4.03436133 -11.67419536 9 5.97327532 -2.41776138 -15.48361899 9 14.67516483 -6.78924970 -13.29973799 8 12.35922350 -0.56525444 -8.96773342 1 11.57831561 -1.74944964 -7.78320401 7 12.93498936 -9.42547791 -6.65627000 7 12.21042106 -5.23447349 -6.59411515 7 14.26806261 -5.75938589 -8.00922168 7 15.05420527 3.11623182 -15.44822488 7 18.75184919 12.51181990 -25.70729840 6 11.47231692 -7.49279940 -5.82904509 6 14.66868245 -8.26150731 -8.02839220 6 15.65548633 -3.72813102 -9.23739071 6 13.84422727 -1.96562984 -10.58845326 6 12.53128973 -2.75437758 -13.10908403 6 9.85193622 -1.99909483 -13.40788624 6 8.40660293 -3.07423876 -15.20529017 6 9.59928567 -4.59684378 -17.15439436 6 11.75428617 -5.76316991 -16.47208622 6 13.07031223 -5.15080010 -14.41406471 6 14.61480302 -0.63321941 -12.90052842 6 14.06139391 2.04362476 -13.47263454 6 12.74797923 6.42131306 -13.77996899 6 14.33161095 5.60915258 -15.65548698 6 15.27660600 7.12021300 -17.79915263 6 14.75240150 9.70883561 -17.99324413 6 15.63953523 11.10387319 -20.02382209 6 17.07964355 9.91309283 -21.89726380 6 17.62405934 7.33186323 -21.72321785 6 16.72416436 5.95390737 -19.68363628 6 18.00584069 11.35264283 -24.00768714 1 9.83056723 -7.74126471 -4.64122190 1 16.20900400 -9.12491626 -9.05312607 1 9.07019259 -0.55518490 -12.18624711 1 8.91516382 -4.42039630 -19.08638290 1 16.37098130 -1.24607805 -13.76543631 1 11.90701767 8.26256956 -13.51772124 1 13.65153465 10.65502087 -16.54659975 1 15.22988471 13.10603356 -20.16614393 1 18.74166787 6.42207447 -23.17964870 1 17.13262909 3.95371111 -19.52957374 1 17.02974616 -4.56946505 -10.51147271 1 16.63935911 -2.61633846 -7.80051461 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.261928D+01 0.665755D+01 0.222072D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.261928D+01 0.665755D+01 0.222072D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.358230D+03 0.530842D+02 0.590642D+02 aniso 0.192241D+03 0.284872D+02 0.316963D+02 xx 0.275279D+03 0.407921D+02 0.453873D+02 yx 0.123893D+02 0.183591D+01 0.204273D+01 yy 0.410695D+03 0.608587D+02 0.677145D+02 zx -0.663609D+02 -0.983367D+01 -0.109414D+02 zy -0.498011D+02 -0.737977D+01 -0.821110D+01 zz 0.388717D+03 0.576019D+02 0.640907D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\01-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RM062X/6-31G(d,p) Freq\\gaussian input\\0,1\S,1.6451742253,5.3016296 178,7.2961378499\F,-1.1119208992,7.922317324,3.8423423401\F,3.88879261 35,9.6201560452,3.8828938557\O,3.1147062921,5.6246892972,4.9036088082\ H,3.2570086642,5.3876510418,3.9655635023\N,5.2570310556,7.4563753327,0 .9504338932\N,4.3500039678,6.0526238339,2.4582290329\N,4.9514625355,7. 088143111,3.0823112902\N,2.054002513,7.5427451694,8.4792781287\N,-0.39 01968566,9.4128088531,15.4470730868\C,4.5564995486,6.3194059741,1.1811 969303\C,5.4837541554,7.9142567203,2.1699527107\C,4.9393259111,7.17355 15103,4.5346848365\C,3.5394250406,6.9271479525,5.0631545331\C,2.419406 2154,8.0056499303,4.927134223\C,1.0634096704,7.5098049357,4.5947755672 \C,0.1171237635,8.3608405232,4.1547420274\C,0.3458822058,9.7921429242, 4.2567672158\C,1.6335887679,10.1802863697,4.2028254934\C,2.6590270669, 9.344702745,4.365065675\C,3.0750134208,7.5780299585,6.2964579765\C,2.2 955046336,6.9181003678,7.3645491316\C,1.0076772381,5.523137854,8.87173 37717\C,1.3232150411,6.7652090198,9.3510072687\C,0.9531738347,7.318332 6948,10.6675935442\C,0.2984601858,6.53509833,11.6277258748\C,-0.050288 3215,7.0689128488,12.8579288294\C,0.2581070515,8.4043684851,13.1444829 342\C,0.915295613,9.1964707724,12.196898632\C,1.2583695392,8.651940462 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